RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 8.0260 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 M END > CHEMBL3091837 > CHEMBL3096849 > 1.185 > 1.6512 > 54.6 > 1 > 3 > 25 > 1 > CC(C)C=NNC(=O)c1ccco1 > 180.207 > 0.3333333333333333 $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 7.0750 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5260 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 3 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 M END > CHEMBL3091659 > CHEMBL3096849 > 0.147 > 1.2846799999999996 > 64.92 > 2 > 4 > 25 > 1 > CC(C)(C#N)NNC(=O)c1cccs1 > 209.27400000000003 > 0.3333333333333333 $$$$ RDKit 2D 25 26 0 0 0 0 0 0 0 0999 V2000 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 7.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 1 0 12 14 2 3 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 11 24 2 0 24 25 1 0 24 7 1 0 23 18 1 0 M END > CHEMBL3091643 > CHEMBL3096849 > 2.092 > 2.783000000000001 > 77.82000000000001 > 2 > 5 > 49 > 2 > CCN(CC)Cc1cccc(C(C)=NNC(=O)c2ccncc2)c1O > 340.427 > 0.3157894736842105 $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -2.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 -3.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -7.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -7.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -6.3949 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 7 2 1 0 15 11 1 0 M END > CHEMBL1601188 > CHEMBL3096849 > 1.977 > 2.5503400000000003 > 34.03 > 1 > 3 > 27 > 2 > Cc1ccc(C)n1NC(=O)c1cccs1 > 220.29700000000003 > 0.18181818181818182 $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -1.6317 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -2.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 -3.4430 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -7.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -7.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 -6.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 7 2 1 0 15 11 1 0 M END > CHEMBL1374081 > CHEMBL3096849 > 3.037 > 2.0818399999999997 > 47.17 > 1 > 3 > 27 > 2 > Cc1ccc(C)n1NC(=O)c1ccco1 > 204.229 > 0.18181818181818182 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 5.2500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 M END > CHEMBL3091864 > CHEMBL3096849 > 0.278 > 0.8946999999999998 > 55.12 > 2 > 2 > 18 > 1 > NNC(=O)c1ccc(I)cc1 > 262.04999999999995 > 0.0 $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 0.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -10.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 2 12 2 3 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 11 5 1 0 21 16 1 0 M END > CHEMBL1986842 > CHEMBL3096849 > 1.34 > 1.8159999999999998 > 89.60000000000001 > 2 > 4 > 34 > 2 > NC(COc1ccc(Cl)cc1)=NNC(=O)c1ccncc1 > 304.737 > 0.07142857142857142 $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 0.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -10.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 9 11 2 0 2 12 2 3 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 11 5 1 0 21 16 1 0 M END > CHEMBL3091640 > CHEMBL3096849 > 1.34 > 1.8159999999999998 > 89.60000000000001 > 2 > 4 > 34 > 2 > NC(COc1cccc(Cl)c1)=NNC(=O)c1ccncc1 > 304.737 > 0.07142857142857142 $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 2 3 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 5 20 1 0 20 21 2 0 21 2 1 0 19 14 1 0 M END > CHEMBL3091639 > CHEMBL3096849 > 1.27 > 1.4710199999999996 > 89.60000000000001 > 2 > 4 > 37 > 2 > Cc1ccc(OCC(N)=NNC(=O)c2ccncc2)cc1 > 284.319 > 0.13333333333333333 $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 10.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 9 11 2 3 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 6 21 2 0 21 2 1 0 20 15 1 0 M END > CHEMBL3091638 > CHEMBL3096849 > 1.27 > 1.47102 > 89.60000000000001 > 2 > 4 > 37 > 2 > Cc1cccc(OCC(N)=NNC(=O)c2ccncc2)c1 > 284.319 > 0.13333333333333333 $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 10.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 10 12 2 3 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 7 2 1 0 21 16 1 0 M END > CHEMBL3091465 > CHEMBL3096849 > 1.27 > 1.47102 > 89.60000000000001 > 2 > 4 > 37 > 2 > Cc1ccccc1OCC(N)=NNC(=O)c1ccncc1 > 284.319 > 0.13333333333333333 $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 15.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 15 1 0 M END > CHEMBL3091637 > CHEMBL3096849 > 2.22 > 2.5932000000000004 > 71.09 > 2 > 3 > 43 > 1 > CCCCCCCCC(=O)NNC(=O)c1ccncc1 > 277.36800000000005 > 0.5333333333333333 $$$$ RDKit 2D 33 36 0 0 0 0 0 0 0 0999 V2000 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 22 30 1 0 30 31 1 0 17 32 2 0 32 33 1 0 12 7 1 0 32 13 1 0 31 19 1 0 29 24 1 0 M END > CHEMBL3091655 > CHEMBL3096849 > 3.835 > 3.2590000000000026 > 81.06 > 2 > 6 > 62 > 4 > CC(=NNC(=O)c1ccncc1)c1cccc(CN2CCN(Cc3ccccc3)CC2)c1O > 443.5510000000003 > 0.2692307692307692 $$$$ RDKit 2D 32 35 0 0 0 0 0 0 0 0999 V2000 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -10.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 22 29 1 0 29 30 1 0 17 31 2 0 31 32 1 0 12 7 1 0 31 13 1 0 30 19 1 0 28 23 1 0 M END > CHEMBL3091654 > CHEMBL3096849 > 2.591 > 2.6584000000000017 > 93.95 > 2 > 7 > 58 > 4 > CC(=NNC(=O)c1ccncc1)c1cccc(CN2CCN(c3ccccn3)CC2)c1O > 430.5120000000002 > 0.25 $$$$ RDKit 2D 35 38 0 0 0 0 0 0 0 0999 V2000 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 19 27 1 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 31 32 1 0 32 33 2 0 17 34 2 0 34 35 1 0 12 7 1 0 34 13 1 0 26 21 1 0 33 28 1 0 M END > CHEMBL3091651 > CHEMBL3096849 > 4.33 > 5.1436000000000055 > 77.82000000000001 > 2 > 5 > 63 > 4 > CC(=NNC(=O)c1ccncc1)c1cccc(CN(Cc2ccccc2)Cc2ccccc2)c1O > 464.5690000000002 > 0.13793103448275862 $$$$ RDKit 2D 27 29 0 0 0 0 0 0 0 0999 V2000 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 17 26 2 0 26 27 1 0 12 7 1 0 26 13 1 0 25 19 1 0 M END > CHEMBL3091650 > CHEMBL3096849 > 1.987 > 1.6885999999999999 > 81.06 > 2 > 6 > 52 > 3 > CC(=NNC(=O)c1ccncc1)c1cccc(CN2CCN(C)CC2)c1O > 367.4530000000002 > 0.35 $$$$ RDKit 2D 26 28 0 0 0 0 0 0 0 0999 V2000 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 17 25 2 0 25 26 1 0 12 7 1 0 25 13 1 0 24 19 1 0 M END > CHEMBL3091649 > CHEMBL3096849 > 1.051 > 1.3463999999999998 > 89.85000000000001 > 3 > 6 > 49 > 3 > CC(=NNC(=O)c1ccncc1)c1cccc(CN2CCNCC2)c1O > 353.42600000000016 > 0.3157894736842105 $$$$ RDKit 2D 33 36 0 0 0 0 0 0 0 0999 V2000 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 19 26 1 0 26 27 2 0 27 28 1 0 28 29 2 0 29 30 1 0 30 31 2 0 17 32 2 0 32 33 1 0 12 7 1 0 32 13 1 0 25 20 1 0 31 26 1 0 M END > CHEMBL3091648 > CHEMBL3096849 > 4.122 > 5.279500000000005 > 77.82000000000001 > 2 > 5 > 57 > 4 > CC(=NNC(=O)c1ccncc1)c1cccc(CN(c2ccccc2)c2ccccc2)c1O > 436.5150000000001 > 0.07407407407407407 $$$$ RDKit 2D 25 27 0 0 0 0 0 0 0 0999 V2000 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 -10.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 -9.8433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5583 -8.3433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1317 -7.8797 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 17 24 2 0 24 25 1 0 12 7 1 0 24 13 1 0 23 19 1 0 M END > CHEMBL3091646 > CHEMBL3096849 > 1.988 > 2.5370000000000013 > 77.82000000000001 > 2 > 5 > 47 > 3 > CC(=NNC(=O)c1ccncc1)c1cccc(CN2CCCC2)c1O > 338.4110000000002 > 0.3157894736842105 $$$$ RDKit 2D 26 28 0 0 0 0 0 0 0 0999 V2000 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 17 25 2 0 25 26 1 0 12 7 1 0 25 13 1 0 24 19 1 0 M END > CHEMBL3091645 > CHEMBL3096849 > 2.547 > 2.9271000000000016 > 77.82000000000001 > 2 > 5 > 50 > 3 > CC(=NNC(=O)c1ccncc1)c1cccc(CN2CCCCC2)c1O > 352.4380000000002 > 0.35 $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 5.2500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 9 17 2 0 17 5 1 0 16 11 1 0 M END > CHEMBL3091884 > CHEMBL3096849 > -0.105 > 1.2758999999999996 > 68.00999999999999 > 2 > 3 > 30 > 2 > NNC(=O)c1ccnc(Cc2ccccc2)c1 > 227.267 > 0.07692307692307693 $$$$ RDKit 2D 26 27 0 0 0 0 0 0 0 0999 V2000 8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 3 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 13 25 1 0 25 26 2 0 26 10 1 0 24 19 1 0 M END > CHEMBL3091900 > CHEMBL3096849 > 2.427 > 2.623500000000001 > 60.83 > 1 > 5 > 53 > 2 > CCN(CC)CCN(C)c1ccc(C=NNC(=O)c2ccncc2)cc1 > 353.4700000000001 > 0.35 $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 3 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 9 21 1 0 21 22 2 0 22 6 1 0 20 15 1 0 M END > CHEMBL3091899 > CHEMBL3096849 > 2.531 > 2.691700000000001 > 57.59 > 1 > 4 > 42 > 2 > CCN(CC)c1ccc(C=NNC(=O)c2ccncc2)cc1 > 296.374 > 0.23529411764705882 $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 10 22 1 0 22 23 2 0 23 7 1 0 21 16 1 0 M END > CHEMBL3091898 > CHEMBL3096849 > 3.343 > 3.2704000000000013 > 63.58 > 1 > 4 > 44 > 2 > CC(C)CCOc1ccc(C=NNC(=O)c2ccncc2)cc1 > 311.385 > 0.2777777777777778 $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 3 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 9 21 1 0 21 22 2 0 22 6 1 0 20 15 1 0 M END > CHEMBL3091897 > CHEMBL3096849 > 2.814 > 2.880300000000001 > 63.58 > 1 > 4 > 41 > 2 > CC(C)COc1ccc(C=NNC(=O)c2ccncc2)cc1 > 297.358 > 0.23529411764705882 $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 3 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 5 16 1 0 16 17 1 0 17 2 1 0 15 10 1 0 M END > CHEMBL3091896 > CHEMBL3096849 > 0.315 > 2.3775000000000004 > 54.35 > 1 > 3 > 34 > 2 > CC1CCC(=NNC(=O)c2ccncc2)CC1 > 231.299 > 0.46153846153846156 $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 5.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 3 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > CHEMBL3091895 > CHEMBL3096849 > 0.589 > 2.7676000000000007 > 54.35 > 1 > 3 > 36 > 1 > CCCCCC(C)=NNC(=O)c1ccncc1 > 233.31500000000003 > 0.46153846153846156 $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 17.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > CHEMBL3091893 > CHEMBL3096849 > 2.835 > 4.328000000000004 > 54.35 > 1 > 3 > 48 > 1 > CCCCCCCCCCC=NNC(=O)c1ccncc1 > 289.423 > 0.5882352941176471 $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 17.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 3 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > CHEMBL3091892 > CHEMBL3096849 > 2.291 > 4.104000000000003 > 54.35 > 1 > 3 > 46 > 1 > CC=CCCCCCCCC=NNC(=O)c1ccncc1 > 287.40700000000004 > 0.47058823529411764 $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 12.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 12 1 0 M END > CHEMBL3091891 > CHEMBL3096849 > 0.719 > 2.7676000000000007 > 54.35 > 1 > 3 > 36 > 1 > CCCCCCC=NNC(=O)c1ccncc1 > 233.31500000000003 > 0.46153846153846156 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.5773 -6.8783 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8899 -6.5665 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0046 -7.5702 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3037 -6.8202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9918 -5.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9955 -4.2382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 7 2 1 0 16 11 1 0 M END > CHEMBL3091886 > CHEMBL3096849 > 0.854 > 1.88384 > 46.92 > 1 > 3 > 29 > 2 > Cc1ccc(C)n1NC(=O)c1ccncc1 > 215.25600000000003 > 0.16666666666666666 $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 5 16 1 0 16 17 1 0 17 2 1 0 15 10 1 0 M END > CHEMBL3091914 > CHEMBL3096849 > 0.594 > 1.8946999999999998 > 54.019999999999996 > 2 > 3 > 36 > 2 > CC1CCC(NNC(=O)c2ccncc2)CC1 > 233.315 > 0.5384615384615384 $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 6 17 1 0 17 2 1 0 16 11 1 0 M END > CHEMBL3091913 > CHEMBL3096849 > 0.464 > 1.8946999999999998 > 54.019999999999996 > 2 > 3 > 36 > 2 > CC1CCCC(NNC(=O)c2ccncc2)C1 > 233.315 > 0.5384615384615384 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 10 5 1 0 16 11 1 0 M END > CHEMBL3091912 > CHEMBL3096849 > -0.055 > 1.6486999999999996 > 54.02 > 2 > 3 > 33 > 2 > O=C(NNC1CCCCC1)c1ccncc1 > 219.288 > 0.5 $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 8 20 1 0 20 21 2 0 21 5 1 0 19 14 1 0 M END > CHEMBL3091908 > CHEMBL3096849 > 0.457 > 1.8038999999999998 > 83.45 > 2 > 4 > 35 > 2 > CC(=O)Nc1ccc(C=NNC(=O)c2ccncc2)cc1 > 282.303 > 0.06666666666666667 $$$$ RDKit 2D 33 36 0 0 0 0 0 0 0 0999 V2000 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.2500 -9.0933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -12.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 26 28 1 0 28 29 2 0 22 30 1 0 30 31 1 0 17 32 2 0 32 33 1 0 12 7 1 0 32 13 1 0 31 19 1 0 29 23 1 0 M END > CHEMBL3091636 > CHEMBL3096849 > 3.683 > 3.402500000000003 > 81.06 > 2 > 6 > 59 > 4 > CC(=NNC(=O)c1ccncc1)c1cccc(CN2CCN(c3ccc(F)cc3)CC2)c1O > 447.51400000000024 > 0.24 $$$$ RDKit 2D 26 28 0 0 0 0 0 0 0 0999 V2000 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 17 25 2 0 25 26 1 0 12 7 1 0 25 13 1 0 24 19 1 0 M END > CHEMBL3091647 > CHEMBL3096849 > 1.611 > 1.7734 > 87.05000000000001 > 2 > 6 > 48 > 3 > CC(=NNC(=O)c1ccncc1)c1cccc(CN2CCOCC2)c1O > 354.4100000000002 > 0.3157894736842105 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 5.2500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 11 2 0 11 5 1 0 M END > CHEMBL124433 > CHEMBL3096849 > 0.018 > 1.0525999999999998 > 55.12 > 2 > 2 > 18 > 1 > NNC(=O)c1ccc(Br)cc1 > 215.04999999999998 > 0.0 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 5.2595 3.5757 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 4.6904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 4.3786 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 2.9520 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 3.7548 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 6.1170 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8376 7.3305 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 8.5441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1459 8.0805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1459 6.5805 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 2 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 11 7 1 0 16 12 1 0 M END > CHEMBL1998499 > CHEMBL3096849 > 1.382 > 0.9473999999999999 > 84.48 > 2 > 4 > 24 > 2 > O=C(NNC(=O)c1ccco1)c1ccco1 > 220.184 > 0.0 $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0981 -5.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -4.8481 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2010 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0981 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7990 -1.8481 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 5 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 12 7 1 0 18 13 1 0 M END > CHEMBL3091850 > CHEMBL3096849 > 0.196 > 0.9124000000000001 > 75.35 > 3 > 3 > 32 > 2 > NNC(=O)C(O)(c1ccccc1)c1ccccc1 > 242.27800000000002 > 0.07142857142857142 $$$$ RDKit 2D 29 30 0 0 0 0 0 0 0 0999 V2000 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 7.7942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 1 0 16 18 2 3 18 19 1 0 19 20 1 0 20 21 2 0 20 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 25 26 1 0 26 27 2 0 15 28 2 0 28 29 1 0 28 11 1 0 27 22 1 0 M END > CHEMBL3091644 > CHEMBL3096849 > 4.048 > 4.343400000000004 > 77.82000000000001 > 2 > 5 > 61 > 2 > CCCCN(CCCC)Cc1cccc(C(C)=NNC(=O)c2ccncc2)c1O > 396.5350000000001 > 0.43478260869565216 $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -9.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 3 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 19 21 1 0 17 22 2 0 22 23 1 0 12 7 1 0 22 13 1 0 M END > CHEMBL3091642 > CHEMBL3096849 > 1.194 > 2.0028 > 77.82000000000001 > 2 > 5 > 43 > 2 > CC(=NNC(=O)c1ccncc1)c1cccc(CN(C)C)c1O > 312.37300000000005 > 0.23529411764705882 $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -7.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 -8.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 -8.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -6.6520 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 10 5 1 0 15 11 1 0 M END > CHEMBL3091658 > CHEMBL3096849 > 0.789 > 2.798000000000001 > 41.46 > 1 > 3 > 29 > 2 > O=C(NN=C1CCCCC1)c1cccs1 > 222.31300000000002 > 0.45454545454545453 $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 5.0260 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 2 3 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 12 1 0 M END > CHEMBL3091657 > CHEMBL3096849 > 1.712 > 3.4341000000000017 > 41.46 > 1 > 3 > 34 > 1 > CCCCCC(C)=NNC(=O)c1cccs1 > 238.35600000000002 > 0.5 $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 12.5260 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7760 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2760 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5260 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0260 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 3 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 12 1 0 M END > CHEMBL3091848 > CHEMBL3096849 > 1.842 > 3.4341000000000017 > 41.46 > 1 > 3 > 34 > 1 > CCCCCCC=NNC(=O)c1cccs1 > 238.35600000000002 > 0.5 $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 8.0260 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 3 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 9 1 0 M END > CHEMBL3091847 > CHEMBL3096849 > 0.125 > 2.1197 > 41.46 > 1 > 3 > 25 > 1 > CC(C)C=NNC(=O)c1cccs1 > 196.275 > 0.3333333333333333 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -1.2990 -7.3573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -5.8573 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 5 1 0 12 7 1 0 M END > CHEMBL3091843 > CHEMBL3096849 > 0.835 > 1.0362999999999998 > 68.25999999999999 > 2 > 3 > 21 > 2 > NNC(=O)c1cc2ccccc2o1 > 176.17499999999998 > 0.0 $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3817 1.3846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8083 1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8083 3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3817 3.8116 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 3 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 8 19 1 0 19 20 2 0 20 5 1 0 18 14 1 0 M END > CHEMBL3091839 > CHEMBL3096849 > 2.64 > 2.0019 > 83.7 > 2 > 4 > 33 > 2 > CC(=O)Nc1ccc(C=NNC(=O)c2ccco2)cc1 > 271.27599999999995 > 0.07142857142857142 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 7.2760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 2 3 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 M END > CHEMBL3091838 > CHEMBL3096849 > 0.656 > 1.4052 > 54.6 > 1 > 3 > 22 > 1 > CC(C)=NNC(=O)c1ccco1 > 166.17999999999998 > 0.25 $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 7.0750 -1.8481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4769 -3.3481 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5260 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 3 0 2 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 10 1 0 M END > CHEMBL3091836 > CHEMBL3096849 > 1.207 > 0.8161799999999997 > 78.06 > 2 > 4 > 25 > 1 > CC(C)(C#N)NNC(=O)c1ccco1 > 193.20600000000002 > 0.3333333333333333 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 8 1 0 M END > CHEMBL3091467 > CHEMBL3096849 > 0.115 > 1.0039000000000002 > 59.47 > 1 > 3 > 24 > 1 > CC(C)N(N)C(=O)c1ccco1 > 168.196 > 0.375 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 7 1 0 M END > CHEMBL3091835 > CHEMBL3096849 > 0.653 > 0.4859999999999997 > 45.480000000000004 > 1 > 3 > 21 > 1 > CN(C)NC(=O)c1ccco1 > 154.16899999999998 > 0.2857142857142857 $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 5.0260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -1.6317 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 8 10 1 0 10 5 1 0 M END > CHEMBL3091832 > CHEMBL3096849 > 1.624 > 0.6455999999999997 > 68.25999999999999 > 2 > 3 > 15 > 1 > NNC(=O)c1ccc(Br)o1 > 205.01099999999997 > 0.0 $$$$ RDKit 2D 22 22 0 0 0 0 0 0 0 0999 V2000 18.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.2500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 17 1 0 M END > CHEMBL3091854 > CHEMBL3096849 > 3.643 > 4.236900000000002 > 54.019999999999996 > 2 > 3 > 53 > 1 > CCCCCCCCCCCCNNC(=O)c1ccncc1 > 305.466 > 0.6666666666666666 $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 5.5470 -2.9863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2479 -2.2363 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9489 -2.9863 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5607 -4.4352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3107 -5.7342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1118 -4.0470 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1873 -4.7970 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 1 0 16 17 2 0 8 3 1 0 17 9 1 0 M CHG 2 13 1 15 -1 M END > CHEMBL3091853 > CHEMBL3096849 > 0.963 > 0.24639999999999962 > 92.99000000000001 > 0 > 5 > 24 > 2 > CON1C(=O)C(=O)N1c1ccc([N+](=O)[O-])cc1 > 237.171 > 0.1111111111111111 $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 4 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 11 6 1 0 17 12 1 0 M END > CHEMBL1702751 > CHEMBL3096849 > 1.306 > 3.066600000000002 > 32.34 > 1 > 2 > 31 > 2 > CC(=O)N(Nc1ccccc1)c1ccccc1 > 226.279 > 0.07142857142857142 $$$$ RDKit 2D 19 22 0 0 0 0 0 0 0 0999 V2000 -3.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 8 19 2 0 19 4 1 0 18 6 1 0 16 7 1 0 16 11 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL422385 > CHEMBL633737 > 4.99 > 3.9998000000000022 > 43.14 > 0 > 2 > 30 > 4 > O=[N+]([O-])c1cc2c3c(ccc4cccc(c43)CC2)c1 > 249.26899999999998 > 0.125 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 5.7760 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -1.6317 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.0890 -3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -1.0216 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3943 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 12 5 1 0 M CHG 2 9 1 11 -1 M END > CHEMBL164282 > CHEMBL633737 > 0.96 > 1.3999 > 73.35 > 0 > 4 > 17 > 1 > O=C/C=C/c1ccc([N+](=O)[O-])o1 > 167.11999999999998 > 0.0 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 12 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL353064 > CHEMBL633737 > 3.24 > 2.748000000000001 > 43.14 > 0 > 2 > 20 > 2 > O=[N+]([O-])c1ccc2ccccc2c1 > 173.171 > 0.0 $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 7 17 1 0 17 18 2 0 18 4 1 0 16 8 1 0 M CHG 4 2 1 3 -1 12 1 14 -1 M END > CHEMBL73297 > CHEMBL633737 > 3.52 > 3.1700000000000017 > 86.28 > 0 > 4 > 26 > 2 > O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 > 244.206 > 0.0 $$$$ RDKit 2D 14 15 0 0 0 0 0 0 0 0999 V2000 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 2 1 0 9 4 1 0 M CHG 2 12 1 14 -1 M END > CHEMBL167121 > CHEMBL633737 > 3.43 > 3.056420000000002 > 43.14 > 0 > 2 > 23 > 2 > Cc1cc2ccccc2cc1[N+](=O)[O-] > 187.19799999999998 > 0.09090909090909091 $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL56970 > CHEMBL633737 > 2.39 > 2.2481999999999998 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1ccc(Cl)cc1 > 157.55599999999998 > 0.0 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.2114 6.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 5.1517 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 1.3299 5.6152 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 9 4 1 0 12 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167986 > CHEMBL633737 > 1.92 > 1.5627999999999997 > 55.17 > 1 > 3 > 20 > 2 > O=[N+]([O-])c1ccc2c(c1)NCC2 > 164.16399999999996 > 0.25 $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -10.3923 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7500 -11.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -10.3923 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 12 13 2 0 2 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 17 21 1 0 21 22 2 0 13 5 1 0 22 14 1 0 M CHG 4 9 1 11 -1 18 1 20 -1 M END > CHEMBL144962 > CHEMBL633737 > 2.73 > 3.3991000000000025 > 103.35 > 0 > 5 > 32 > 2 > O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1 > 298.2540000000001 > 0.0 $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 8 21 2 0 21 4 1 0 17 9 1 0 M CHG 6 2 1 3 -1 13 1 15 -1 18 1 20 -1 M END > CHEMBL165395 > CHEMBL633737 > 3.26 > 3.0782000000000016 > 129.42000000000002 > 0 > 6 > 28 > 2 > O=[N+]([O-])c1cccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1 > 289.20300000000003 > 0.0 $$$$ RDKit 2D 19 22 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 5.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 4.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 3.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 9 4 1 0 19 10 1 0 18 8 1 0 19 14 2 0 M CHG 2 2 1 3 -1 M END > CHEMBL355315 > CHEMBL633737 > 4.69 > 4.395400000000002 > 43.14 > 0 > 2 > 28 > 4 > O=[N+]([O-])c1cccc2c1-c1cccc3cccc-2c13 > 247.253 > 0.0 $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 10 4 1 0 M CHG 4 2 1 3 -1 11 1 13 -1 M END > CHEMBL350210 > CHEMBL633737 > 1.89 > 1.6421 > 86.28 > 0 > 4 > 16 > 1 > O=[N+]([O-])c1ccc(F)cc1[N+](=O)[O-] > 186.09799999999998 > 0.0 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 10 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL31425 > CHEMBL633737 > 1.89 > 1.873 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1ccc(F)cc1F > 159.09099999999998 > 0.0 $$$$ RDKit 2D 28 31 0 0 0 0 0 0 0 0999 V2000 -3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 19 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 26 4 1 0 27 10 1 0 28 13 1 0 28 23 1 0 M CHG 8 2 1 3 -1 7 1 9 -1 15 1 17 -1 20 1 22 -1 M END > CHEMBL354712 > CHEMBL633737 > 3.92 > 4.216800000000002 > 172.56 > 0 > 8 > 34 > 4 > O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc3c([N+](=O)[O-])cc([N+](=O)[O-])c4ccc1c2c43 > 382.24400000000014 > 0.0 $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -7.2010 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.4704 -8.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -7.8111 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 -2.4541 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.6406 -0.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1677 -3.0642 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 21 23 1 0 13 2 1 0 11 3 1 0 20 12 1 0 M CHG 6 6 1 8 -1 16 1 18 -1 21 1 23 -1 M END > CHEMBL164435 > CHEMBL633737 > 2.42 > 2.622600000000001 > 146.49 > 0 > 7 > 28 > 3 > O=C1c2cc([N+](=O)[O-])ccc2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] > 315.19700000000006 > 0.0 $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 7 16 1 0 16 17 2 0 17 4 1 0 15 10 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL355211 > CHEMBL633737 > 4.18 > 3.765200000000002 > 43.14 > 0 > 2 > 28 > 2 > O=[N+]([O-])c1ccc(/C=C/c2ccccc2)cc1 > 225.247 > 0.0 $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 3 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 2 1 0 M CHG 4 7 1 9 -1 12 1 14 -1 M END > CHEMBL167513 > CHEMBL633737 > 2.78 > 1.8477000000000001 > 112.30000000000001 > 1 > 5 > 18 > 1 > Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-] > 262.019 > 0.0 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 -3.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 8 17 2 0 17 4 1 0 16 7 1 0 16 11 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL354694 > CHEMBL633737 > 4.23 > 3.901200000000002 > 43.14 > 0 > 2 > 26 > 3 > O=[N+]([O-])c1ccc2c(ccc3ccccc32)c1 > 223.231 > 0.0 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 11 2 0 11 3 1 0 M CHG 2 7 1 9 -1 M END > CHEMBL164351 > CHEMBL633737 > 2.61 > 2.2378 > 43.14 > 0 > 2 > 18 > 1 > C=Cc1ccc([N+](=O)[O-])cc1 > 149.149 > 0.0 $$$$ RDKit 2D 25 29 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 12 20 1 0 20 21 2 0 21 22 1 0 22 23 1 0 22 24 1 0 24 25 1 0 17 4 1 0 18 7 1 0 19 10 1 0 24 11 1 0 19 14 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL348988 > CHEMBL633737 > 3.01 > 3.9133000000000036 > 83.60000000000001 > 2 > 4 > 38 > 5 > O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)C=CC(O)C4O > 331.327 > 0.1 $$$$ RDKit 2D 16 18 0 0 0 0 0 0 0 0999 V2000 -4.2677 -6.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -5.4376 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.3245 -4.5559 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 4 1 0 15 7 1 0 14 9 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL164388 > CHEMBL633737 > 3.51 > 3.229300000000001 > 58.93 > 1 > 2 > 24 > 3 > O=[N+]([O-])c1ccc2[nH]c3ccccc3c2c1 > 212.208 > 0.0 $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 7 20 1 0 20 21 2 0 21 4 1 0 16 8 1 0 M CHG 6 2 1 3 -1 12 1 14 -1 17 1 19 -1 M END > CHEMBL164510 > CHEMBL633737 > 3.26 > 3.0782000000000016 > 129.42000000000002 > 0 > 6 > 28 > 2 > O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1 > 289.203 > 0.0 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 -4.3764 3.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 4.2246 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.6380 5.6918 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL165372 > CHEMBL633737 > 2.03 > 1.4710999999999999 > 71.82 > 1 > 3 > 17 > 2 > O=[N+]([O-])c1ccc2[nH]ncc2c1 > 163.136 > 0.0 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.1073 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -5.8573 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 3 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 8 1 0 M CHG 2 4 1 6 -1 M END > CHEMBL354305 > CHEMBL633737 > 1.58 > 1.4814999999999998 > 60.959999999999994 > 0 > 4 > 20 > 2 > Cn1c([N+](=O)[O-])nc2ccccc21 > 177.163 > 0.125 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.2114 6.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 5.1517 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 1.3299 5.6152 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 9 4 1 0 12 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL351750 > CHEMBL633737 > 2.74 > 2.1641000000000004 > 43.14 > 0 > 2 > 19 > 2 > O=[N+]([O-])c1ccc2c(c1)CC=C2 > 161.15999999999997 > 0.1111111111111111 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL354761 > CHEMBL633737 > 2.9 > 2.9016 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1cc(Cl)ccc1Cl > 192.001 > 0.0 $$$$ RDKit 2D 25 28 0 0 0 0 0 0 0 0999 V2000 -4.2677 -6.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -5.4376 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.3245 -4.5559 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -2.8491 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7403 -1.3491 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0394 -3.5991 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 2.4413 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -5.8491 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 5.0394 -5.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -7.3491 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.1422 -5.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 2 0 17 18 1 0 18 19 2 0 8 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 19 4 1 0 25 20 1 0 25 6 1 0 18 7 1 0 M CHG 6 2 1 3 -1 10 1 12 -1 14 1 16 -1 M END > CHEMBL352519 > CHEMBL633737 > 4.18 > 4.211800000000002 > 129.42000000000002 > 0 > 6 > 32 > 4 > O=[N+]([O-])c1cc2c3c(c([N+](=O)[O-])c([N+](=O)[O-])cc3c1)-c1ccccc1-2 > 337.247 > 0.0 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 2.1422 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2917 1.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 3.6340 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.5511 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 2 0 15 16 1 0 16 17 2 0 7 2 1 0 17 9 1 0 17 5 1 0 M CHG 2 12 1 14 -1 M END > CHEMBL165391 > CHEMBL633737 > 4.62 > 3.474420000000002 > 43.14 > 0 > 2 > 28 > 3 > Cc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 > 225.247 > 0.14285714285714285 $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 3 1 0 M CHG 4 7 1 9 -1 12 1 14 -1 M END > CHEMBL167820 > CHEMBL633737 > 1.72 > 1.5115999999999996 > 95.51 > 0 > 5 > 20 > 1 > COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] > 198.134 > 0.14285714285714285 $$$$ RDKit 2D 20 23 0 0 0 0 0 0 0 0999 V2000 -6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.0000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 2 0 18 19 1 0 19 20 2 0 18 4 1 0 19 7 1 0 20 10 1 0 20 14 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL350781 > CHEMBL633737 > 4.34 > 4.197800000000002 > 63.370000000000005 > 1 > 3 > 29 > 4 > O=[N+]([O-])c1ccc2ccc3cccc4cc(O)c1c2c34 > 263.252 > 0.0 $$$$ RDKit 2D 23 27 0 0 0 0 0 0 0 0999 V2000 5.7221 -4.4017 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4231 -5.1517 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 4.4231 -6.6517 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 3.1240 -4.4017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9672 -2.9099 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7537 -5.0118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0134 -6.3242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4784 -6.4810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0885 -7.8513 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5803 -8.0081 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4620 -6.7945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8519 -5.4242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3601 -5.2674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 16 4 1 0 23 18 1 0 15 6 1 0 12 7 1 0 23 14 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL354964 > CHEMBL633737 > 5.07 > 5.234400000000003 > 43.14 > 0 > 2 > 34 > 5 > O=[N+]([O-])C1=Cc2c3ccccc3cc3c2c1cc1ccccc13 > 297.313 > 0.0 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 11 2 0 11 3 1 0 M CHG 2 7 1 9 -1 M END > CHEMBL57537 > CHEMBL633737 > 2.03 > 1.6033999999999997 > 52.370000000000005 > 0 > 3 > 18 > 1 > COc1ccc([N+](=O)[O-])cc1 > 153.137 > 0.14285714285714285 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 11 6 1 0 17 12 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL165527 > CHEMBL633737 > 4.23 > 3.901200000000002 > 43.14 > 0 > 2 > 26 > 3 > O=[N+]([O-])c1cc2ccccc2c2ccccc12 > 223.231 > 0.0 $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 20 4 1 0 21 7 1 0 22 10 1 0 22 17 1 0 M CHG 4 2 1 3 -1 14 1 16 -1 M END > CHEMBL163824 > CHEMBL633737 > 4.44 > 4.400400000000002 > 86.28 > 0 > 4 > 30 > 4 > O=[N+]([O-])c1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34 > 292.25000000000006 > 0.0 $$$$ RDKit 2D 14 15 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 2 0 14 2 1 0 13 5 1 0 M CHG 2 10 1 12 -1 M END > CHEMBL167800 > CHEMBL633737 > 1.99 > 2.4514200000000006 > 56.03 > 0 > 3 > 22 > 2 > Cc1ccc2cccc([N+](=O)[O-])c2n1 > 188.18599999999998 > 0.1 $$$$ RDKit 2D 15 17 0 0 0 0 0 0 0 0999 V2000 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 -2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 -3.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 9 14 1 0 14 15 2 0 13 4 1 0 15 7 1 0 13 8 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL166517 > CHEMBL633737 > 3.36 > 3.2318000000000016 > 43.14 > 0 > 2 > 22 > 3 > O=[N+]([O-])c1ccc2c3c(cccc13)C=C2 > 197.193 > 0.0 $$$$ RDKit 2D 25 29 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 12 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 22 24 1 0 24 25 2 0 17 4 1 0 18 7 1 0 19 10 1 0 25 11 1 0 19 14 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL353787 > CHEMBL633737 > 3.01 > 3.913300000000002 > 83.60000000000001 > 2 > 4 > 38 > 5 > O=[N+]([O-])c1ccc2ccc3c4c(cc5ccc1c2c53)C(O)C(O)C=C4 > 331.327 > 0.1 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 -0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 4 1 0 15 10 1 0 M CHG 4 2 1 3 -1 7 1 9 -1 M END > CHEMBL163970 > CHEMBL633737 > 2.83 > 2.6562 > 86.28 > 0 > 4 > 22 > 2 > O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1 > 218.168 > 0.0 $$$$ RDKit 2D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.4704 -8.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -7.2010 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0542 -7.8111 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 9 4 1 0 16 11 1 0 16 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL351487 > CHEMBL633737 > 3.37 > 3.1660000000000013 > 43.14 > 0 > 2 > 25 > 3 > O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2 > 211.21999999999997 > 0.07692307692307693 $$$$ RDKit 2D 14 15 0 0 0 0 0 0 0 0999 V2000 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 4 6 1 0 3 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 2 1 0 14 9 1 0 M CHG 2 4 1 6 -1 M END > CHEMBL165367 > CHEMBL633737 > 3.43 > 3.056420000000001 > 43.14 > 0 > 2 > 23 > 2 > Cc1c([N+](=O)[O-])ccc2ccccc12 > 187.198 > 0.09090909090909091 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 2 0 12 13 1 0 13 2 1 0 12 4 1 0 M CHG 2 9 1 11 -1 M END > CHEMBL166274 > CHEMBL633737 > 1.77 > 1.3671 > 58.41 > 1 > 4 > 22 > 2 > CN1Cc2cccc([N+](=O)[O-])c2N1 > 179.17899999999997 > 0.25 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 2 0 5 15 1 0 15 16 2 0 16 2 1 0 14 6 1 0 M CHG 2 10 1 12 -1 M END > CHEMBL163730 > CHEMBL633737 > 2.68 > 2.844000000000001 > 69.16 > 1 > 3 > 26 > 2 > Nc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 > 214.224 > 0.0 $$$$ RDKit 2D 19 22 0 0 0 0 0 0 0 0999 V2000 3.6406 -0.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -2.4541 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 5.1677 -3.0642 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -5.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -4.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -3.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 13 4 1 0 19 14 1 0 12 7 1 0 19 11 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL351184 > CHEMBL633737 > 4.69 > 4.395400000000002 > 43.14 > 0 > 2 > 28 > 4 > O=[N+]([O-])c1ccc2cccc3c2c1-c1ccccc1-3 > 247.253 > 0.0 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 2.1422 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 9 4 1 0 17 11 1 0 17 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL355119 > CHEMBL633737 > 4.83 > 3.9285000000000014 > 43.14 > 0 > 2 > 25 > 3 > O=[N+]([O-])c1ccc2c(c1)Cc1cc(Br)ccc1-2 > 290.116 > 0.07692307692307693 $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.0000 5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 2 0 8 21 2 0 21 4 1 0 20 9 1 0 M CHG 6 2 1 3 -1 13 1 15 -1 17 1 19 -1 M END > CHEMBL423800 > CHEMBL633737 > 3.26 > 3.0782000000000016 > 129.42000000000002 > 0 > 6 > 28 > 2 > O=[N+]([O-])c1cccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c1 > 289.203 > 0.0 $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 5.3245 -4.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -5.4376 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 4.2677 -6.9294 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -5.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -4.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -3.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -2.4541 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.6406 -0.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -3.0642 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 12 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 13 4 1 0 22 17 1 0 11 6 1 0 22 10 1 0 M CHG 4 2 1 3 -1 14 1 16 -1 M END > CHEMBL354241 > CHEMBL633737 > 4.44 > 4.303600000000003 > 86.28 > 0 > 4 > 30 > 4 > O=[N+]([O-])c1cc2cccc3c2c(c1[N+](=O)[O-])-c1ccccc1-3 > 292.25 > 0.0 $$$$ RDKit 2D 21 24 0 0 0 0 0 0 0 0999 V2000 6.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 15 6 1 0 21 16 1 0 12 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL82858 > CHEMBL633737 > 5.41 > 5.054400000000003 > 43.14 > 0 > 2 > 32 > 4 > O=[N+]([O-])c1cc2c3ccccc3ccc2c2ccccc12 > 273.291 > 0.0 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 5 1 0 M CHG 2 8 1 10 -1 M END > CHEMBL352199 > CHEMBL633737 > 2.86 > 1.5871 > 46.379999999999995 > 0 > 3 > 23 > 2 > CN1CCc2cc([N+](=O)[O-])ccc21 > 178.191 > 0.3333333333333333 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 11 6 1 0 17 12 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL101815 > CHEMBL633737 > 1.84 > 2.6912000000000003 > 68.92 > 0 > 4 > 24 > 3 > O=[N+]([O-])c1cc2cccnc2c2ncccc12 > 225.20699999999997 > 0.0 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 2 0 11 2 1 0 M CHG 2 8 1 10 -1 M END > CHEMBL353971 > CHEMBL633737 > 0.53 > 0.7592000000000001 > 95.18 > 2 > 4 > 18 > 1 > Nc1ccc(N)c([N+](=O)[O-])c1 > 153.14100000000002 > 0.0 $$$$ RDKit 2D 24 25 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 2 0 7 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 20 24 2 0 24 4 1 0 19 8 1 0 M CHG 8 2 1 3 -1 12 1 14 -1 16 1 18 -1 21 1 23 -1 M END > CHEMBL349661 > CHEMBL633737 > 3.0 > 2.9864000000000015 > 172.56 > 0 > 8 > 30 > 2 > O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)c([N+](=O)[O-])c1 > 334.20000000000005 > 0.0 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 2 0 13 2 1 0 13 5 1 0 M CHG 2 10 1 12 -1 M END > CHEMBL355710 > CHEMBL633737 > 2.5 > 2.0865 > 48.06999999999999 > 0 > 3 > 21 > 2 > Cn1ccc2cccc([N+](=O)[O-])c21 > 176.17499999999995 > 0.1111111111111111 $$$$ RDKit 2D 15 17 0 0 0 0 0 0 0 0999 V2000 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0619 -2.7663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2372 -3.5163 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 9 14 1 0 14 15 1 0 13 4 1 0 15 7 1 0 13 8 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL423081 > CHEMBL633737 > 3.85 > 2.8466000000000005 > 43.14 > 0 > 2 > 24 > 3 > O=[N+]([O-])c1ccc2c3c(cccc13)CC2 > 199.20899999999997 > 0.16666666666666666 $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL163729 > CHEMBL633737 > 1.8 > 1.7338999999999998 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1ccc(F)cc1 > 141.101 > 0.0 $$$$ RDKit 2D 23 27 0 0 0 0 0 0 0 0999 V2000 3.7548 -7.3816 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6401 -8.3853 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 2.9520 -9.8525 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.2135 -7.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -8.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -7.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7202 -7.9368 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6019 -6.7233 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9918 -5.3529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 12 4 1 0 23 14 1 0 11 6 1 0 21 16 1 0 23 10 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL350186 > CHEMBL633737 > 5.07 > 5.2344000000000035 > 43.14 > 0 > 2 > 34 > 5 > O=[N+]([O-])C1=Cc2cccc3c2c1cc1cc2ccccc2cc13 > 297.31300000000005 > 0.0 $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 2 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 8 22 2 0 22 4 1 0 21 6 1 0 19 7 1 0 19 11 1 0 M CHG 4 2 1 3 -1 14 1 16 -1 M END > CHEMBL167781 > CHEMBL633737 > 4.73 > 3.908000000000002 > 86.28 > 0 > 4 > 32 > 4 > O=[N+]([O-])c1cc2c3c(ccc4cc([N+](=O)[O-])cc(c43)CC2)c1 > 294.2660000000001 > 0.125 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 2.1422 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 9 4 1 0 17 11 1 0 17 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL164710 > CHEMBL633737 > 4.68 > 3.8194000000000017 > 43.14 > 0 > 2 > 25 > 3 > O=[N+]([O-])c1ccc2c(c1)Cc1cc(Cl)ccc1-2 > 245.66499999999996 > 0.07692307692307693 $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 2 0 7 17 1 0 17 18 2 0 18 4 1 0 16 8 1 0 M CHG 4 2 1 3 -1 13 1 15 -1 M END > CHEMBL350509 > CHEMBL633737 > 3.52 > 3.170000000000001 > 86.28 > 0 > 4 > 26 > 2 > O=[N+]([O-])c1ccc(-c2cccc([N+](=O)[O-])c2)cc1 > 244.206 > 0.0 $$$$ RDKit 2D 16 18 0 0 0 0 0 0 0 0999 V2000 -0.4704 -8.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -7.2010 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0542 -7.8111 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 9 4 1 0 16 11 1 0 16 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL164592 > CHEMBL633737 > 3.51 > 3.2293000000000003 > 58.93 > 1 > 2 > 24 > 3 > O=[N+]([O-])c1ccc2c(c1)[nH]c1ccccc12 > 212.208 > 0.0 $$$$ RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0240 -2.0616 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.6536 -2.6717 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2375 -2.9433 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 2 0 9 4 1 0 19 11 1 0 19 7 1 0 M CHG 4 2 1 3 -1 16 1 18 -1 M END > CHEMBL164657 > CHEMBL633737 > 3.71 > 3.074200000000002 > 86.28 > 0 > 4 > 27 > 3 > O=[N+]([O-])c1ccc2c(c1)Cc1cccc([N+](=O)[O-])c1-2 > 256.217 > 0.07692307692307693 $$$$ RDKit 2D 21 24 0 0 0 0 0 0 0 0999 V2000 -0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 1.5000 -7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 21 8 1 0 14 9 1 0 20 15 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167721 > CHEMBL633737 > 5.41 > 5.054400000000003 > 43.14 > 0 > 2 > 32 > 4 > O=[N+]([O-])c1cccc2c3ccccc3c3ccccc3c12 > 273.29100000000005 > 0.0 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 12 1 0 11 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL354330 > CHEMBL633737 > 3.61 > 3.5550000000000006 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl > 226.44599999999997 > 0.0 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 2.1422 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 9 4 1 0 17 11 1 0 17 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL352429 > CHEMBL633737 > 5.09 > 3.7706000000000017 > 43.14 > 0 > 2 > 25 > 3 > O=[N+]([O-])c1ccc2c(c1)Cc1cc(I)ccc1-2 > 337.116 > 0.07692307692307693 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 10 11 1 0 10 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL166050 > CHEMBL633737 > 3.09 > 2.9016 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1ccc(Cl)cc1Cl > 192.00099999999998 > 0.0 $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 7.2760 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -1.6317 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.0890 -3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -1.0216 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3943 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 7 1 0 M CHG 2 11 1 13 -1 M END > CHEMBL869 > CHEMBL633737 > 0.23 > 0.6040700000000001 > 124.75000000000001 > 3 > 5 > 20 > 1 > N=C(O)N/N=C/c1ccc([N+](=O)[O-])o1 > 198.13799999999998 > 0.0 $$$$ RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 2.1422 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2917 1.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 3.6340 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.5511 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 2 0 18 19 1 0 19 20 2 0 10 5 1 0 20 12 1 0 20 8 1 0 M CHG 2 15 1 17 -1 M END > CHEMBL165331 > CHEMBL633737 > 3.46 > 3.091300000000002 > 69.44 > 0 > 4 > 31 > 3 > CC(=O)Oc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 > 269.256 > 0.13333333333333333 $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 2 0 20 4 1 0 21 6 1 0 22 9 1 0 22 16 1 0 M CHG 4 2 1 3 -1 12 1 14 -1 M END > CHEMBL354063 > CHEMBL633737 > 4.44 > 4.400400000000002 > 86.28 > 0 > 4 > 30 > 4 > O=[N+]([O-])c1cc2ccc3cc([N+](=O)[O-])cc4ccc(c1)c2c34 > 292.25 > 0.0 $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 -4.2677 -6.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -5.4376 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.3245 -4.5559 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -5.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -7.3491 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.1568 -8.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -8.0991 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 8 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 16 4 1 0 22 17 1 0 22 6 1 0 15 7 1 0 M CHG 4 2 1 3 -1 12 1 14 -1 M END > CHEMBL166654 > CHEMBL633737 > 4.44 > 4.303600000000002 > 86.28 > 0 > 4 > 30 > 4 > O=[N+]([O-])c1cc2c3c(ccc([N+](=O)[O-])c3c1)-c1ccccc1-2 > 292.25 > 0.0 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 10 2 1 0 M CHG 2 6 1 8 -1 M END > CHEMBL433721 > CHEMBL633737 > 0.88 > 0.7592000000000001 > 95.17999999999999 > 2 > 4 > 18 > 1 > Nc1ccc([N+](=O)[O-])cc1N > 153.141 > 0.0 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 -4.3764 3.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 4.2246 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.6380 5.6918 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 4 1 0 11 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL54277 > CHEMBL633737 > 2.06 > 1.4710999999999999 > 71.82 > 1 > 3 > 17 > 2 > O=[N+]([O-])c1ccc2cn[nH]c2c1 > 163.136 > 0.0 $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 5.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 7.2256 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.0855 7.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 7.9756 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5126 4.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 3.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 9 4 1 0 22 10 1 0 21 8 1 0 22 14 2 0 M CHG 4 2 1 3 -1 16 1 18 -1 M END > CHEMBL353649 > CHEMBL633737 > 4.44 > 4.303600000000002 > 86.28 > 0 > 4 > 30 > 4 > O=[N+]([O-])c1cccc2c1-c1cccc3c([N+](=O)[O-])ccc-2c13 > 292.25 > 0.0 $$$$ RDKit 2D 23 25 0 0 0 0 0 0 0 0999 V2000 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 2.1422 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2917 1.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 3.6340 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.5511 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7500 -1.2990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -2.7990 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 0.2010 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 2 0 17 18 1 0 18 19 2 0 2 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 9 4 1 0 19 11 1 0 19 7 1 0 M CHG 2 14 1 16 -1 M END > CHEMBL354075 > CHEMBL633737 > 4.23 > 3.666800000000001 > 72.24 > 1 > 3 > 32 > 3 > O=C(Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2)C(F)(F)F > 322.24199999999996 > 0.13333333333333333 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 3.5923 0.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.5923 1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 2 0 16 4 1 0 16 8 1 0 M CHG 4 2 1 3 -1 13 1 15 -1 M END > CHEMBL167529 > CHEMBL633737 > 2.52 > 2.656200000000001 > 86.28 > 0 > 4 > 22 > 2 > O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12 > 218.16799999999998 > 0.0 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 2 1 0 12 4 1 0 M CHG 2 7 1 9 -1 M END > CHEMBL353026 > CHEMBL633737 > 1.94 > 1.7795199999999998 > 71.82 > 1 > 3 > 20 > 2 > Cc1nc2cc([N+](=O)[O-])ccc2[nH]1 > 177.163 > 0.125 $$$$ RDKit 2D 23 26 0 0 0 0 0 0 0 0999 V2000 -7.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 21 5 1 0 22 11 1 0 23 14 1 0 23 18 1 0 M CHG 2 8 1 10 -1 M END > CHEMBL163952 > CHEMBL633737 > 4.42 > 4.417500000000002 > 69.44 > 0 > 4 > 34 > 4 > CC(=O)Oc1cc([N+](=O)[O-])c2ccc3cccc4ccc1c2c43 > 305.2890000000001 > 0.05555555555555555 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 -4.3764 3.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 4.2246 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.6380 5.6918 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL164651 > CHEMBL633737 > 2.13 > 2.0761 > 58.93 > 1 > 2 > 18 > 2 > O=[N+]([O-])c1ccc2[nH]ccc2c1 > 162.148 > 0.0 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 11 2 0 11 3 1 0 M CHG 2 7 1 9 -1 M END > CHEMBL164236 > CHEMBL633737 > 1.56 > 1.4073 > 60.209999999999994 > 0 > 3 > 16 > 1 > O=Cc1ccc([N+](=O)[O-])cc1 > 151.121 > 0.0 $$$$ RDKit 2D 14 15 0 0 0 0 0 0 0 0999 V2000 -0.0000 -5.1073 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 2 1 0 12 4 1 0 M CHG 2 8 1 10 -1 M END > CHEMBL118305 > CHEMBL633737 > 0.47 > 0.7296 > 89.31 > 1 > 4 > 18 > 2 > O=C1Nc2ccc([N+](=O)[O-])cc2C1=O > 192.12999999999997 > 0.0 $$$$ RDKit 2D 20 23 0 0 0 0 0 0 0 0999 V2000 3.6406 -0.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -2.4541 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 5.1677 -3.0642 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -5.4376 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -5.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -4.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -3.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 14 4 1 0 20 15 1 0 13 8 1 0 20 12 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL355897 > CHEMBL633737 > 4.66 > 4.101000000000002 > 63.370000000000005 > 1 > 3 > 29 > 4 > O=[N+]([O-])c1c(O)cc2cccc3c2c1-c1ccccc1-3 > 263.252 > 0.0 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 2 0 12 4 1 0 M CHG 2 8 1 10 -1 M END > CHEMBL167997 > CHEMBL633737 > 1.53 > 1.7974 > 60.209999999999994 > 0 > 3 > 19 > 1 > CC(=O)c1ccc([N+](=O)[O-])cc1 > 165.148 > 0.125 $$$$ RDKit 2D 25 28 0 0 0 0 0 0 0 0999 V2000 5.3245 -4.5559 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1110 -5.4376 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 4.2677 -6.9294 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -5.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -7.2256 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.0855 -7.9756 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -7.9756 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5126 -4.9756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5126 -3.4756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7974 -2.4541 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.6406 -0.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1677 -3.0642 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 15 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 16 4 1 0 25 20 1 0 14 6 1 0 25 13 1 0 M CHG 6 2 1 3 -1 8 1 10 -1 17 1 19 -1 M END > CHEMBL167285 > CHEMBL633737 > 4.18 > 4.211800000000002 > 129.42000000000002 > 0 > 6 > 32 > 4 > O=[N+]([O-])c1cc2c([N+](=O)[O-])ccc3c2c(c1[N+](=O)[O-])-c1ccccc1-3 > 337.24700000000007 > 0.0 $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 -6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 16 4 1 0 14 6 1 0 M CHG 6 2 1 3 -1 11 1 13 -1 17 1 19 -1 M END > CHEMBL165260 > CHEMBL633737 > 2.55 > 2.564400000000002 > 129.42000000000002 > 0 > 6 > 24 > 2 > O=[N+]([O-])c1cc2cccc([N+](=O)[O-])c2cc1[N+](=O)[O-] > 263.16499999999996 > 0.0 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 -3.8855 -0.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5736 1.2902 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.6883 2.2939 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 4 1 0 12 8 2 0 M CHG 2 2 1 3 -1 M END > CHEMBL247378 > CHEMBL633737 > 1.75 > 1.4710999999999999 > 71.82 > 1 > 3 > 17 > 2 > O=[N+]([O-])c1cccc2cn[nH]c12 > 163.13599999999997 > 0.0 $$$$ RDKit 2D 15 17 0 0 0 0 0 0 0 0999 V2000 1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.1073 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.2990 -5.8573 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 -0.2986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -1.6689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -2.8824 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 4 1 0 15 6 1 0 15 10 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL355414 > CHEMBL633737 > 2.72 > 2.713700000000001 > 43.14 > 0 > 2 > 24 > 3 > O=[N+]([O-])C1Cc2cccc3cccc1c23 > 199.209 > 0.16666666666666666 $$$$ RDKit 2D 15 17 0 0 0 0 0 0 0 0999 V2000 -3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 -2.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 13 4 1 0 12 7 1 0 15 11 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL164578 > CHEMBL633737 > 3.81 > 2.8466000000000014 > 43.14 > 0 > 2 > 24 > 3 > O=[N+]([O-])c1ccc2cccc3c2c1CC3 > 199.20899999999995 > 0.16666666666666666 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 2 0 7 2 1 0 16 8 1 0 M CHG 2 13 1 15 -1 M END > CHEMBL164348 > CHEMBL633737 > 2.68 > 2.844000000000001 > 69.16 > 1 > 3 > 26 > 2 > Nc1ccccc1-c1cccc([N+](=O)[O-])c1 > 214.224 > 0.0 $$$$ RDKit 2D 24 25 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 2 0 7 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 24 1 0 21 4 1 0 19 8 1 0 M CHG 8 2 1 3 -1 12 1 14 -1 16 1 18 -1 22 1 24 -1 M END > CHEMBL353670 > CHEMBL633737 > 3.0 > 2.9864000000000015 > 172.56 > 0 > 8 > 30 > 2 > O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1[N+](=O)[O-] > 334.20000000000005 > 0.0 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 2 0 12 4 1 0 M CHG 4 2 1 3 -1 8 1 10 -1 M END > CHEMBL349400 > CHEMBL633737 > 1.46 > 1.503 > 86.28 > 0 > 4 > 16 > 1 > O=[N+]([O-])c1ccc([N+](=O)[O-])cc1 > 168.108 > 0.0 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 11 1 0 10 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL168024 > CHEMBL633737 > 3.05 > 2.901600000000001 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1cccc(Cl)c1Cl > 192.00099999999998 > 0.0 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 5 1 0 M CHG 2 8 1 10 -1 M END > CHEMBL167397 > CHEMBL633737 > 1.77 > 1.4814999999999998 > 60.959999999999994 > 0 > 4 > 20 > 2 > Cn1ncc2cc([N+](=O)[O-])ccc21 > 177.163 > 0.125 $$$$ RDKit 2D 19 22 0 0 0 0 0 0 0 0999 V2000 -4.2677 -6.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -5.4376 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.3245 -4.5559 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -5.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 8 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 13 4 1 0 19 14 1 0 19 6 1 0 12 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL166867 > CHEMBL633737 > 4.69 > 4.395400000000002 > 43.14 > 0 > 2 > 28 > 4 > O=[N+]([O-])c1cc2c3c(cccc3c1)-c1ccccc1-2 > 247.25300000000001 > 0.0 $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 2 0 13 4 1 0 M CHG 4 2 1 3 -1 10 1 12 -1 M END > CHEMBL167423 > CHEMBL633737 > 1.49 > 1.6421000000000001 > 86.28 > 0 > 4 > 16 > 1 > O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1 > 186.09799999999998 > 0.0 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.2114 6.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 5.1517 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 1.3299 5.6152 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 9 4 1 0 12 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL165264 > CHEMBL633737 > 2.07 > 1.5627999999999997 > 55.17 > 1 > 3 > 20 > 2 > O=[N+]([O-])c1ccc2c(c1)CCN2 > 164.16399999999996 > 0.25 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 8 3 1 0 M CHG 2 9 1 11 -1 M END > CHEMBL166415 > CHEMBL633737 > 1.73 > 1.6033999999999997 > 52.370000000000005 > 0 > 3 > 18 > 1 > COc1ccccc1[N+](=O)[O-] > 153.13699999999997 > 0.14285714285714285 $$$$ RDKit 2D 18 20 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 2.1422 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2917 1.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 3.6340 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.5511 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 2 0 16 17 1 0 17 18 2 0 8 3 1 0 18 10 1 0 18 6 1 0 M CHG 2 13 1 15 -1 M END > CHEMBL435863 > CHEMBL633737 > 3.95 > 3.1746000000000016 > 52.370000000000005 > 0 > 3 > 29 > 3 > COc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 > 241.24599999999998 > 0.14285714285714285 $$$$ RDKit 2D 16 18 0 0 0 0 0 0 0 0999 V2000 -3.6406 -0.9623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 -2.4541 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.1677 -3.0642 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 4 1 0 16 8 2 0 15 10 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL354306 > CHEMBL633737 > 3.51 > 3.229300000000001 > 58.93 > 1 > 2 > 24 > 3 > O=[N+]([O-])c1cccc2[nH]c3ccccc3c12 > 212.208 > 0.0 $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 1.7849 5.4933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7886 4.3786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3250 2.9520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -1.6317 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.0890 -3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -1.0216 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.0323 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2558 4.6904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7193 6.1170 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 6.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 7.8555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7684 9.0690 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6501 10.2825 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0766 9.8190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2902 10.7007 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 9.1334 12.1925 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6605 10.0906 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 8.0766 8.3190 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 2 13 1 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 20 22 1 0 19 23 1 0 12 5 1 0 23 16 1 0 M CHG 4 9 1 11 -1 20 1 22 -1 M END > CHEMBL164822 > CHEMBL633737 > 2.79 > 1.8524999999999998 > 154.01999999999998 > 1 > 8 > 31 > 2 > O=C(/C=C/c1ccc([N+](=O)[O-])o1)N/N=C/c1ccc([N+](=O)[O-])o1 > 320.2170000000001 > 0.0 $$$$ RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 2 0 18 19 1 0 19 20 1 0 20 4 1 0 20 8 1 0 18 10 1 0 M CHG 4 2 1 3 -1 15 1 17 -1 M END > CHEMBL351017 > CHEMBL633737 > 2.29 > 1.8997999999999995 > 110.34 > 2 > 6 > 30 > 3 > O=[N+]([O-])C1=CC=CC2Nc3cccc([N+](=O)[O-])c3NC12 > 274.23599999999993 > 0.16666666666666666 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 9 4 1 0 M CHG 4 2 1 3 -1 10 1 12 -1 M END > CHEMBL168075 > CHEMBL633737 > 1.58 > 1.503 > 86.28 > 0 > 4 > 16 > 1 > O=[N+]([O-])c1ccccc1[N+](=O)[O-] > 168.10799999999995 > 0.0 $$$$ RDKit 2D 25 28 0 0 0 0 0 0 0 0999 V2000 -4.2677 -6.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -5.4376 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.3245 -4.5559 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -5.8491 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 5.0394 -5.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -7.3491 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.1422 -5.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -7.3491 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 2.4413 -8.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -8.0991 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 19 2 0 8 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 19 4 1 0 25 20 1 0 25 6 1 0 18 7 1 0 M CHG 6 2 1 3 -1 11 1 13 -1 15 1 17 -1 M END > CHEMBL439650 > CHEMBL633737 > 4.18 > 4.211800000000002 > 129.42000000000002 > 0 > 6 > 32 > 4 > O=[N+]([O-])c1cc2c3c(cc([N+](=O)[O-])c([N+](=O)[O-])c3c1)-c1ccccc1-2 > 337.247 > 0.0 $$$$ RDKit 2D 23 26 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 14 18 1 0 18 19 1 0 18 20 1 0 20 21 1 0 20 22 1 0 22 23 2 0 17 4 1 0 10 5 1 0 17 12 1 0 23 13 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167549 > CHEMBL633737 > 2.55 > 3.322300000000002 > 83.60000000000001 > 2 > 4 > 36 > 4 > O=[N+]([O-])c1c2ccccc2cc2c3c(ccc12)C(O)C(O)C=C3 > 307.305 > 0.1111111111111111 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 8 3 1 0 M CHG 2 9 1 11 -1 M END > CHEMBL166559 > CHEMBL633737 > 1.74 > 1.4073 > 60.209999999999994 > 0 > 3 > 16 > 1 > O=Cc1ccccc1[N+](=O)[O-] > 151.12099999999998 > 0.0 $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 21 22 1 0 9 4 1 0 20 12 1 0 22 6 1 0 20 7 1 0 M CHG 4 2 1 3 -1 15 1 17 -1 M END > CHEMBL165811 > CHEMBL633737 > 5.02 > 3.367200000000002 > 86.28 > 0 > 4 > 34 > 4 > O=[N+]([O-])c1cc2c3c(c1)CCc1cc([N+](=O)[O-])cc(c1-3)CC2 > 296.2820000000001 > 0.25 $$$$ RDKit 2D 20 23 0 0 0 0 0 0 0 0999 V2000 -6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.0000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 18 4 1 0 19 8 1 0 20 11 1 0 20 15 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167221 > CHEMBL633737 > 4.66 > 4.197800000000001 > 63.370000000000005 > 1 > 3 > 29 > 4 > O=[N+]([O-])c1cc(O)c2ccc3cccc4ccc1c2c34 > 263.252 > 0.0 $$$$ RDKit 2D 19 22 0 0 0 0 0 0 0 0999 V2000 -3.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 9 4 1 0 17 12 1 0 19 6 1 0 17 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167843 > CHEMBL633737 > 5.28 > 3.4590000000000014 > 43.14 > 0 > 2 > 32 > 4 > O=[N+]([O-])c1cc2c3c(c1)CCc1cccc(c1-3)CC2 > 251.28499999999994 > 0.25 $$$$ RDKit 2D 21 24 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 13 4 1 0 21 16 1 0 10 5 1 0 21 12 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167941 > CHEMBL633737 > 5.41 > 5.054400000000003 > 43.14 > 0 > 2 > 32 > 4 > O=[N+]([O-])c1c2ccccc2cc2c1ccc1ccccc12 > 273.291 > 0.0 $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL164634 > CHEMBL633737 > 1.9 > 1.7339 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1cccc(F)c1 > 141.10099999999997 > 0.0 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 -3.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 9 4 1 0 17 12 1 0 17 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL164049 > CHEMBL633737 > 4.53 > 3.360400000000002 > 43.14 > 0 > 2 > 28 > 3 > O=[N+]([O-])c1ccc2c(c1)CCc1ccccc1-2 > 225.24699999999996 > 0.14285714285714285 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL164449 > CHEMBL633737 > 1.86 > 2.143 > 56.03 > 0 > 3 > 19 > 2 > O=[N+]([O-])c1cccc2ncccc12 > 174.159 > 0.0 $$$$ RDKit 2D 21 24 0 0 0 0 0 0 0 0999 V2000 0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 11 6 1 0 21 12 1 0 20 15 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167916 > CHEMBL633737 > 5.41 > 5.054400000000003 > 43.14 > 0 > 2 > 32 > 4 > O=[N+]([O-])c1cc2ccccc2c2ccc3ccccc3c12 > 273.29100000000005 > 0.0 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 -4.3764 3.7611 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9499 4.2246 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.6380 5.6918 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 4 1 0 11 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL164921 > CHEMBL633737 > 1.64 > 1.4710999999999999 > 71.82 > 1 > 3 > 17 > 2 > O=[N+]([O-])c1ccc2[nH]cnc2c1 > 163.13599999999997 > 0.0 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL165373 > CHEMBL633737 > 3.19 > 2.748000000000001 > 43.14 > 0 > 2 > 20 > 2 > O=[N+]([O-])c1cccc2ccccc12 > 173.171 > 0.0 $$$$ RDKit 2D 19 22 0 0 0 0 0 0 0 0999 V2000 0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 17 4 1 0 19 6 1 0 19 10 1 0 18 13 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL164499 > CHEMBL633737 > 4.69 > 4.492200000000002 > 43.14 > 0 > 2 > 28 > 4 > O=[N+]([O-])c1cc2cccc3ccc4cccc1c4c32 > 247.253 > 0.0 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 2 0 5 15 1 0 15 16 2 0 16 2 1 0 14 6 1 0 M CHG 2 11 1 13 -1 M END > CHEMBL163846 > CHEMBL633737 > 2.68 > 2.844000000000001 > 69.16 > 1 > 3 > 26 > 2 > Nc1ccc(-c2cccc([N+](=O)[O-])c2)cc1 > 214.224 > 0.0 $$$$ RDKit 2D 21 25 0 0 0 0 0 0 0 0999 V2000 -7.9721 -2.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6731 -1.3435 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.6731 0.1565 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.3740 -2.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2172 -3.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2684 -0.1760 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0037 -1.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 18 4 1 0 19 6 1 0 20 9 1 0 21 12 1 0 21 16 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL354921 > CHEMBL633737 > 4.35 > 4.672200000000002 > 43.14 > 0 > 2 > 30 > 5 > O=[N+]([O-])C1=Cc2ccc3ccc4cccc5cc1c2c3c45 > 271.27500000000003 > 0.0 $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 8 10 2 0 10 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL166812 > CHEMBL633737 > 2.41 > 2.2482000000000006 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1cccc(Cl)c1 > 157.55599999999998 > 0.0 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 2.1422 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2917 1.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 3.6340 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.5511 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 2 0 15 16 1 0 16 17 2 0 7 2 1 0 17 9 1 0 17 5 1 0 M CHG 2 12 1 14 -1 M END > CHEMBL167542 > CHEMBL633737 > 3.06 > 2.7482000000000006 > 69.16 > 1 > 3 > 27 > 3 > Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 > 226.235 > 0.07692307692307693 $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 2 0 13 4 1 0 M CHG 4 2 1 3 -1 10 1 12 -1 M END > CHEMBL292687 > CHEMBL633737 > 2.17 > 2.1564000000000005 > 86.28 > 0 > 4 > 16 > 1 > O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 > 202.55299999999997 > 0.0 $$$$ RDKit 2D 21 24 0 0 0 0 0 0 0 0999 V2000 5.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 -7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 4 1 0 20 7 1 0 13 8 1 0 19 14 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL165094 > CHEMBL633737 > 5.41 > 5.054400000000003 > 43.14 > 0 > 2 > 32 > 4 > O=[N+]([O-])c1ccc2c3ccccc3c3ccccc3c2c1 > 273.291 > 0.0 $$$$ RDKit 2D 26 28 0 0 0 0 0 0 0 0999 V2000 2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.4798 -0.6366 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -7.2010 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.4704 -8.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -7.8111 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7974 -2.4541 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.1677 -3.0642 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8129 -1.5685 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 19 21 1 0 18 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 24 26 1 0 16 2 1 0 14 3 1 0 23 15 1 0 M CHG 8 6 1 8 -1 11 1 13 -1 19 1 21 -1 24 1 26 -1 M END > CHEMBL165379 > CHEMBL633737 > 2.4 > 2.530800000000001 > 189.63 > 0 > 9 > 30 > 3 > O=C1c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2-c2c1cc([N+](=O)[O-])cc2[N+](=O)[O-] > 360.1940000000001 > 0.0 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167468 > CHEMBL633737 > 3.12 > 2.901600000000001 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1ccc(Cl)c(Cl)c1 > 192.00099999999998 > 0.0 $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.5923 -1.8121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.5923 -0.7860 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 4 1 0 18 10 1 0 M CHG 6 2 1 3 -1 7 1 9 -1 12 1 14 -1 M END > CHEMBL167687 > CHEMBL633737 > 2.3 > 2.5644 > 129.42000000000002 > 0 > 6 > 24 > 2 > O=[N+]([O-])c1cc([N+](=O)[O-])c2c([N+](=O)[O-])cccc2c1 > 263.16499999999996 > 0.0 $$$$ RDKit 2D 14 15 0 0 0 0 0 0 0 0999 V2000 2.7760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -3.1036 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2844 -4.6036 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -5.0672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -6.4937 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 1.3980 -7.6085 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0729 -6.8056 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0239 -3.8536 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 6 2 1 0 14 7 1 0 M CHG 2 11 1 13 -1 M END > CHEMBL152632 > CHEMBL633737 > 0.95 > 0.5808999999999997 > 88.37 > 1 > 5 > 20 > 2 > O=C1NCCN1c1ncc([N+](=O)[O-])s1 > 214.20600000000002 > 0.3333333333333333 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 9 4 1 0 M CHG 2 10 1 12 -1 M END > CHEMBL167876 > CHEMBL633737 > 2.35 > 1.9935 > 52.370000000000005 > 0 > 3 > 21 > 1 > CCOc1ccccc1[N+](=O)[O-] > 167.16399999999996 > 0.25 $$$$ RDKit 2D 23 27 0 0 0 0 0 0 0 0999 V2000 1.2990 -11.0535 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -10.3035 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.2990 -11.0535 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0000 -8.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -7.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9769 -5.4947 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5870 -6.8650 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7053 -8.0786 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -7.9218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 4 1 0 23 6 1 0 17 8 1 0 23 18 1 0 15 10 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL353285 > CHEMBL633737 > 5.07 > 5.234400000000003 > 43.14 > 0 > 2 > 34 > 5 > O=[N+]([O-])C1=Cc2cc3cc4ccccc4cc3c3cccc1c23 > 297.31300000000005 > 0.0 $$$$ RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -7.2010 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.4704 -8.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -7.8111 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 1 0 19 20 2 0 20 2 1 0 11 3 1 0 20 12 1 0 M CHG 4 6 1 8 -1 16 1 18 -1 M END > CHEMBL424175 > CHEMBL633737 > 2.84 > 2.7144000000000013 > 103.35 > 0 > 5 > 26 > 3 > O=C1c2cc([N+](=O)[O-])ccc2-c2ccc([N+](=O)[O-])cc21 > 270.2 > 0.0 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 3.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 -9.0933 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 9 4 1 0 16 11 1 0 17 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL166458 > CHEMBL633737 > 4.73 > 3.4928000000000017 > 61.60000000000001 > 0 > 4 > 24 > 3 > O=[N+]([O-])c1ccc2c(c1)Oc1ccccc1O2 > 229.19099999999997 > 0.0 $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 14 4 1 0 22 17 1 0 11 5 1 0 22 13 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL166601 > CHEMBL633737 > 5.06 > 4.7600000000000025 > 63.370000000000005 > 1 > 3 > 33 > 4 > O=[N+]([O-])c1c2cccc(O)c2cc2c1ccc1ccccc12 > 289.29 > 0.0 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 16 7 1 0 14 9 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL165311 > CHEMBL633737 > 2.52 > 2.691200000000001 > 68.92 > 0 > 4 > 24 > 3 > O=[N+]([O-])c1ccc2nc3ccccc3nc2c1 > 225.20700000000002 > 0.0 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 5 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 8 2 1 0 M CHG 2 9 1 11 -1 M END > CHEMBL166405 > CHEMBL633737 > 2.72 > 1.8304 > 69.16 > 1 > 3 > 16 > 1 > Nc1ccc(Cl)cc1[N+](=O)[O-] > 172.571 > 0.0 $$$$ RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 4 1 0 18 6 1 0 16 8 1 0 M CHG 4 2 1 3 -1 11 1 13 -1 M END > CHEMBL167322 > CHEMBL633737 > 2.29 > 1.8997999999999997 > 110.34 > 2 > 6 > 30 > 3 > O=[N+]([O-])C1=CC2Nc3cc([N+](=O)[O-])ccc3NC2C=C1 > 274.236 > 0.16666666666666666 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 2.1422 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 9 4 1 0 17 11 1 0 17 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL165314 > CHEMBL633737 > 3.43 > 2.871600000000001 > 63.370000000000005 > 1 > 3 > 26 > 3 > O=[N+]([O-])c1ccc2c(c1)Cc1cc(O)ccc1-2 > 227.21899999999997 > 0.07692307692307693 $$$$ RDKit 2D 22 23 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.4768 -2.7180 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3655 -2.2050 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 2 0 15 16 1 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 2 0 20 21 1 0 21 22 2 0 22 4 1 0 21 10 1 0 M CHG 8 2 1 3 -1 7 1 9 -1 12 1 14 -1 17 1 19 -1 M END > CHEMBL164390 > CHEMBL633737 > 2.29 > 2.4726 > 172.56 > 0 > 8 > 26 > 2 > O=[N+]([O-])c1cc([N+](=O)[O-])c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2c1 > 308.16200000000003 > 0.0 $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 -0.7953 -8.0296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -7.2010 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0542 -7.8111 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -5.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -7.3491 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.1719 -8.0803 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -8.0991 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 2 0 9 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 16 4 1 0 22 17 1 0 22 7 1 0 16 8 1 0 M CHG 4 2 1 3 -1 13 1 15 -1 M END > CHEMBL165479 > CHEMBL633737 > 4.44 > 4.303600000000002 > 86.28 > 0 > 4 > 30 > 4 > O=[N+]([O-])c1ccc2c3c(ccc([N+](=O)[O-])c13)-c1ccccc1-2 > 292.25 > 0.0 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 2 0 6 16 2 0 16 2 1 0 15 7 1 0 M CHG 2 12 1 14 -1 M END > CHEMBL353912 > CHEMBL633737 > 2.68 > 2.844000000000001 > 69.16 > 1 > 3 > 26 > 2 > Nc1cccc(-c2cccc([N+](=O)[O-])c2)c1 > 214.224 > 0.0 $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL53330 > CHEMBL633737 > 2.24 > 2.2482000000000006 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1ccccc1Cl > 157.55599999999998 > 0.0 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 16 7 1 0 14 9 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL166900 > CHEMBL633737 > 4.23 > 3.901200000000002 > 43.14 > 0 > 2 > 26 > 3 > O=[N+]([O-])c1ccc2cc3ccccc3cc2c1 > 223.231 > 0.0 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 -3.8855 -0.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5736 1.2902 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.6883 2.2939 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 4 1 0 12 8 2 0 M CHG 2 2 1 3 -1 M END > CHEMBL164632 > CHEMBL633737 > 2.13 > 2.0761 > 58.93 > 1 > 2 > 18 > 2 > O=[N+]([O-])c1cccc2cc[nH]c12 > 162.148 > 0.0 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 2 0 12 4 1 0 M CHG 4 2 1 3 -1 9 1 11 -1 M END > CHEMBL114070 > CHEMBL633737 > 1.49 > 1.503 > 86.28 > 0 > 4 > 16 > 1 > O=[N+]([O-])c1cccc([N+](=O)[O-])c1 > 168.10799999999998 > 0.0 $$$$ RDKit 2D 19 22 0 0 0 0 0 0 0 0999 V2000 -0.4704 -8.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -7.2010 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0542 -7.8111 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -5.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 9 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 13 4 1 0 19 14 1 0 19 7 1 0 13 8 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL350865 > CHEMBL633737 > 4.69 > 4.395400000000002 > 43.14 > 0 > 2 > 28 > 4 > O=[N+]([O-])c1ccc2c3c(cccc13)-c1ccccc1-2 > 247.25300000000001 > 0.0 $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 7 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 17 21 2 0 21 4 1 0 13 8 1 0 M CHG 6 2 1 3 -1 14 1 16 -1 18 1 20 -1 M END > CHEMBL167728 > CHEMBL633737 > 3.26 > 3.0782000000000016 > 129.42000000000002 > 0 > 6 > 28 > 2 > O=[N+]([O-])c1ccc(-c2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1 > 289.20300000000003 > 0.0 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 2.1422 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5511 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 13 15 2 0 15 16 1 0 16 17 2 0 9 4 1 0 17 11 1 0 17 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL164434 > CHEMBL633737 > 4.11 > 3.3051000000000013 > 43.14 > 0 > 2 > 25 > 3 > O=[N+]([O-])c1ccc2c(c1)Cc1cc(F)ccc1-2 > 229.20999999999995 > 0.07692307692307693 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 4 1 0 10 5 1 0 17 12 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL166112 > CHEMBL633737 > 4.78 > 3.901200000000002 > 43.14 > 0 > 2 > 26 > 3 > O=[N+]([O-])c1c2ccccc2cc2ccccc12 > 223.231 > 0.0 $$$$ RDKit 2D 20 23 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 18 2 1 0 19 5 1 0 20 8 1 0 20 15 1 0 M CHG 2 12 1 14 -1 M END > CHEMBL165270 > CHEMBL633737 > 3.63 > 4.074400000000002 > 69.16 > 1 > 3 > 30 > 4 > Nc1ccc2ccc3ccc([N+](=O)[O-])c4ccc1c2c34 > 262.268 > 0.0 $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 20 4 1 0 21 7 1 0 22 10 1 0 22 17 1 0 M CHG 4 2 1 3 -1 12 1 14 -1 M END > CHEMBL349860 > CHEMBL633737 > 4.44 > 4.400400000000002 > 86.28 > 0 > 4 > 30 > 4 > O=[N+]([O-])c1ccc2ccc3c([N+](=O)[O-])ccc4ccc1c2c43 > 292.25000000000006 > 0.0 $$$$ RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 2 0 20 4 1 0 18 6 1 0 16 8 1 0 M CHG 4 2 1 3 -1 12 1 14 -1 M END > CHEMBL166176 > CHEMBL633737 > 2.29 > 1.8997999999999997 > 110.34 > 2 > 6 > 30 > 3 > O=[N+]([O-])C1=CC2Nc3ccc([N+](=O)[O-])cc3NC2C=C1 > 274.236 > 0.16666666666666666 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 2.7760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -2.6401 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -5.1814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -5.6449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7442 -7.1449 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -7.6085 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -9.0350 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.8578 -10.1498 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6131 -9.3469 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.5640 -6.3949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 1 0 6 2 1 0 16 9 1 0 M CHG 2 13 1 15 -1 M END > CHEMBL1103 > CHEMBL633737 > -0.04 > 0.9739 > 98.17999999999999 > 0 > 6 > 23 > 2 > O=C1OCCN1/N=C/c1ccc([N+](=O)[O-])o1 > 225.16 > 0.25 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 15 2 0 6 16 2 0 16 2 1 0 15 7 1 0 M CHG 2 11 1 13 -1 M END > CHEMBL164296 > CHEMBL633737 > 2.68 > 2.844000000000001 > 69.16 > 1 > 3 > 26 > 2 > Nc1cccc(-c2ccc([N+](=O)[O-])cc2)c1 > 214.224 > 0.0 $$$$ RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.0000 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 2 0 19 20 1 0 9 4 1 0 19 11 1 0 20 7 1 0 M CHG 4 2 1 3 -1 16 1 18 -1 M END > CHEMBL354507 > CHEMBL633737 > 2.29 > 3.303600000000001 > 110.34 > 2 > 6 > 28 > 3 > O=[N+]([O-])c1ccc2c(c1)Nc1cccc([N+](=O)[O-])c1N2 > 272.21999999999997 > 0.0 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 4 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 13 2 1 0 10 5 1 0 M CHG 2 14 1 16 -1 M END > CHEMBL167360 > CHEMBL633737 > 3.99 > 3.5702200000000017 > 43.14 > 0 > 2 > 27 > 2 > Cc1cc(-c2ccccc2)ccc1[N+](=O)[O-] > 213.236 > 0.07692307692307693 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 7 2 1 0 16 8 1 0 M CHG 2 12 1 14 -1 M END > CHEMBL167511 > CHEMBL633737 > 4.27 > 3.5702200000000026 > 43.14 > 0 > 2 > 27 > 2 > Cc1ccccc1-c1ccc([N+](=O)[O-])cc1 > 213.236 > 0.07692307692307693 $$$$ RDKit 2D 15 17 0 0 0 0 0 0 0 0999 V2000 -3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 -2.1346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9266 -0.6346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 13 4 1 0 12 7 1 0 15 11 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL166067 > CHEMBL633737 > 3.36 > 3.2318000000000016 > 43.14 > 0 > 2 > 22 > 3 > O=[N+]([O-])c1ccc2cccc3c2c1C=C3 > 197.19299999999998 > 0.0 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 4 1 0 16 8 1 0 M CHG 4 2 1 3 -1 10 1 12 -1 M END > CHEMBL167316 > CHEMBL633737 > 2.58 > 2.656200000000001 > 86.28 > 0 > 4 > 22 > 2 > O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12 > 218.16799999999998 > 0.0 $$$$ RDKit 2D 19 22 0 0 0 0 0 0 0 0999 V2000 -3.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 17 4 1 0 18 6 1 0 19 9 1 0 19 13 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL354722 > CHEMBL633737 > 4.69 > 4.492200000000002 > 43.14 > 0 > 2 > 28 > 4 > O=[N+]([O-])c1cc2ccc3cccc4ccc(c1)c2c34 > 247.253 > 0.0 $$$$ RDKit 2D 20 23 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 18 4 1 0 19 7 1 0 20 10 1 0 20 15 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL352289 > CHEMBL633737 > 4.19 > 4.197800000000002 > 63.370000000000005 > 1 > 3 > 29 > 4 > O=[N+]([O-])c1ccc2ccc3c(O)ccc4ccc1c2c43 > 263.252 > 0.0 $$$$ RDKit 2D 18 20 0 0 0 0 0 0 0 0999 V2000 4.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 2.1422 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2917 1.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 3.6340 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.5511 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 3 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 12 16 2 0 16 17 1 0 17 18 2 0 8 3 1 0 18 10 1 0 18 6 1 0 M CHG 2 13 1 15 -1 M END > CHEMBL167616 > CHEMBL633737 > 3.4 > 3.0376800000000017 > 66.92999999999999 > 0 > 3 > 26 > 3 > N#Cc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 > 236.23 > 0.07142857142857142 $$$$ RDKit 2D 23 27 0 0 0 0 0 0 0 0999 V2000 -0.9510 -9.7544 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2500 -9.0044 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.5490 -9.7544 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.2500 -7.5044 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0365 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2269 -4.1957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8370 -5.5660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9553 -6.7795 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4635 -6.6227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 22 4 1 0 23 6 1 0 16 7 1 0 23 18 1 0 15 10 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167953 > CHEMBL633737 > 5.07 > 5.234400000000003 > 43.14 > 0 > 2 > 34 > 5 > O=[N+]([O-])C1=Cc2c3ccc4ccccc4c3cc3cccc1c23 > 297.31300000000005 > 0.0 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 10 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL164704 > CHEMBL633737 > 1.89 > 1.873 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1cc(F)ccc1F > 159.09099999999998 > 0.0 $$$$ RDKit 2D 19 22 0 0 0 0 0 0 0 0999 V2000 -6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.0000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 17 4 1 0 18 7 1 0 19 10 1 0 19 14 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167395 > CHEMBL633737 > 4.69 > 4.492200000000002 > 43.14 > 0 > 2 > 28 > 4 > O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34 > 247.253 > 0.0 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL353253 > CHEMBL633737 > 1.65 > 2.143 > 56.03 > 0 > 3 > 19 > 2 > O=[N+]([O-])c1cccc2cnccc12 > 174.15899999999996 > 0.0 $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 3 1 0 14 9 1 0 M CHG 2 6 1 8 -1 M END > CHEMBL166980 > CHEMBL633737 > 1.87 > 2.1516 > 65.26 > 0 > 4 > 23 > 2 > COc1cc([N+](=O)[O-])c2ncccc2c1 > 204.185 > 0.1 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 13 15 1 0 6 16 2 0 16 2 1 0 12 7 1 0 M CHG 2 13 1 15 -1 M END > CHEMBL350723 > CHEMBL633737 > 2.68 > 2.844000000000001 > 69.16 > 1 > 3 > 26 > 2 > Nc1cccc(-c2ccccc2[N+](=O)[O-])c1 > 214.224 > 0.0 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 -1.2114 6.1554 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0967 5.1517 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 1.3299 5.6152 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 9 4 1 0 12 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL165271 > CHEMBL633737 > 2.74 > 2.1641000000000004 > 43.14 > 0 > 2 > 19 > 2 > O=[N+]([O-])c1ccc2c(c1)C=CC2 > 161.15999999999997 > 0.1111111111111111 $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 3 1 0 M CHG 4 7 1 9 -1 12 1 14 -1 M END > CHEMBL352799 > CHEMBL633737 > 1.46 > 0.7886000000000001 > 124.33000000000001 > 2 > 6 > 20 > 1 > NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] > 198.138 > 0.0 $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 -4.2677 -6.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -5.4376 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.3245 -4.5559 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1422 -5.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6839 -7.2010 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.4704 -8.0826 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0542 -7.8111 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 8 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 13 4 1 0 22 17 1 0 22 6 1 0 12 7 1 0 M CHG 4 2 1 3 -1 14 1 16 -1 M END > CHEMBL166114 > CHEMBL633737 > 4.44 > 4.303600000000002 > 86.28 > 0 > 4 > 30 > 4 > O=[N+]([O-])c1cc2c3c(cccc3c1[N+](=O)[O-])-c1ccccc1-2 > 292.25 > 0.0 $$$$ RDKit 2D 9 9 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL15750 > CHEMBL633737 > 1.85 > 1.5948 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1ccccc1 > 123.11099999999996 > 0.0 $$$$ RDKit 2D 16 18 0 0 0 0 0 0 0 0999 V2000 -4.2677 -6.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -5.4376 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.3245 -4.5559 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 4 1 0 15 7 1 0 14 9 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167765 > CHEMBL633737 > 3.83 > 3.494200000000001 > 56.28 > 0 > 3 > 23 > 3 > O=[N+]([O-])c1ccc2oc3ccccc3c2c1 > 213.192 > 0.0 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 2.6401 -3.1891 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -5.4376 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.2677 -6.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3245 -4.5559 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 2 0 15 16 1 0 16 17 2 0 17 2 1 0 8 3 1 0 17 9 1 0 M CHG 2 12 1 14 -1 M END > CHEMBL354533 > CHEMBL633737 > 3.06 > 2.8062000000000014 > 60.209999999999994 > 0 > 3 > 24 > 3 > O=C1c2ccccc2-c2cc([N+](=O)[O-])ccc21 > 225.20299999999997 > 0.0 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 2 1 0 12 4 1 0 M CHG 2 7 1 9 -1 M END > CHEMBL164925 > CHEMBL633737 > 1.77 > 1.3671 > 58.41 > 1 > 4 > 22 > 2 > CN1Cc2cc([N+](=O)[O-])ccc2N1 > 179.179 > 0.25 $$$$ RDKit 2D 24 25 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 7 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 20 24 2 0 24 4 1 0 16 8 1 0 M CHG 8 2 1 3 -1 12 1 14 -1 17 1 19 -1 21 1 23 -1 M END > CHEMBL164329 > CHEMBL633737 > 3.0 > 2.9864000000000015 > 172.56 > 0 > 8 > 30 > 2 > O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1 > 334.20000000000005 > 0.0 $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 9 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL49252 > CHEMBL633737 > 1.69 > 1.7339 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1ccccc1F > 141.10099999999997 > 0.0 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 2 0 13 2 1 0 13 5 1 0 M CHG 2 10 1 12 -1 M END > CHEMBL354723 > CHEMBL633737 > 1.77 > 1.4814999999999998 > 60.959999999999994 > 0 > 4 > 20 > 2 > Cn1ncc2cccc([N+](=O)[O-])c21 > 177.16299999999995 > 0.125 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 10 2 1 0 M CHG 2 6 1 8 -1 M END > CHEMBL164989 > CHEMBL633737 > 1.36 > 0.8825999999999998 > 89.39 > 2 > 4 > 17 > 1 > Nc1ccc([N+](=O)[O-])cc1O > 154.125 > 0.0 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 2 0 11 12 1 0 12 13 2 0 13 2 1 0 13 5 1 0 M CHG 2 8 1 10 -1 M END > CHEMBL165528 > CHEMBL633737 > 2.5 > 2.0865 > 48.06999999999999 > 0 > 3 > 21 > 2 > Cn1ccc2cc([N+](=O)[O-])ccc21 > 176.175 > 0.1111111111111111 $$$$ RDKit 2D 20 22 0 0 0 0 0 0 0 0999 V2000 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 2.1422 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2917 1.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 3.6340 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.5511 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 2 0 18 19 1 0 19 20 2 0 10 5 1 0 20 12 1 0 20 8 1 0 M CHG 2 15 1 17 -1 M END > CHEMBL167272 > CHEMBL633737 > 3.08 > 3.1244000000000014 > 72.24 > 1 > 3 > 32 > 3 > CC(=O)Nc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 > 268.272 > 0.13333333333333333 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 7 2 1 0 16 8 1 0 M CHG 2 12 1 14 -1 M END > CHEMBL352290 > CHEMBL633737 > 2.68 > 2.844000000000001 > 69.16 > 1 > 3 > 26 > 2 > Nc1ccccc1-c1ccc([N+](=O)[O-])cc1 > 214.224 > 0.0 $$$$ RDKit 2D 20 23 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 18 4 1 0 19 7 1 0 20 10 1 0 20 15 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167525 > CHEMBL633737 > 4.19 > 4.197800000000002 > 63.370000000000005 > 1 > 3 > 29 > 4 > O=[N+]([O-])c1ccc2ccc3ccc(O)c4ccc1c2c34 > 263.252 > 0.0 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 -3.8855 -0.1771 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5736 1.2902 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -4.6883 2.2939 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.1470 1.7537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 3.2209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4086 3.6844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7062 2.6807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 4 1 0 12 8 2 0 M CHG 2 2 1 3 -1 M END > CHEMBL167872 > CHEMBL633737 > 2.13 > 2.0761000000000003 > 58.93 > 1 > 2 > 18 > 2 > O=[N+]([O-])c1cccc2[nH]ccc12 > 162.148 > 0.0 $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 3.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 4.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 4.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3943 5.0588 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.7646 4.4487 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2375 6.5506 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -4.3375 2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 1.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2663 -0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 1 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 9 4 1 0 22 10 1 0 21 7 1 0 22 17 2 0 M CHG 4 2 1 3 -1 14 1 16 -1 M END > CHEMBL353151 > CHEMBL633737 > 4.44 > 4.303600000000002 > 86.28 > 0 > 4 > 30 > 4 > O=[N+]([O-])c1ccc2c(c1)-c1ccc([N+](=O)[O-])c3cccc-2c13 > 292.25 > 0.0 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -1.6317 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.0890 -3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -1.0216 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8578 -2.6401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1459 -3.7548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3177 -5.1814 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 9 2 1 0 M CHG 2 6 1 8 -1 M END > CHEMBL137 > CHEMBL633737 > -0.02 > 0.09201999999999994 > 81.19 > 1 > 5 > 21 > 1 > Cc1ncc([N+](=O)[O-])n1CCO > 171.15599999999998 > 0.5 $$$$ RDKit 2D 12 13 0 0 0 0 0 0 0 0999 V2000 1.2990 -5.8573 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.1073 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.2990 -5.8573 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 4 1 0 11 6 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL353153 > CHEMBL633737 > 1.59 > 1.4710999999999999 > 71.82 > 1 > 3 > 17 > 2 > O=[N+]([O-])c1nc2ccccc2[nH]1 > 163.136 > 0.0 $$$$ RDKit 2D 23 26 0 0 0 0 0 0 0 0999 V2000 0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 6 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 20 22 1 0 22 23 1 0 9 4 1 0 17 12 1 0 22 5 1 0 17 8 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL354493 > CHEMBL633737 > 2.55 > 3.3223000000000025 > 83.60000000000001 > 2 > 4 > 36 > 4 > O=[N+]([O-])c1c2c(cc3c1ccc1ccccc13)C=CC(O)C2O > 307.305 > 0.1111111111111111 $$$$ RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 6 14 1 0 14 15 1 0 14 16 1 0 16 17 1 0 16 18 1 0 18 19 2 0 13 4 1 0 19 5 1 0 13 8 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167927 > CHEMBL633737 > 3.4 > 2.1690999999999994 > 83.60000000000001 > 2 > 4 > 30 > 3 > O=[N+]([O-])c1c2c(cc3ccccc13)C(O)C(O)C=C2 > 257.245 > 0.14285714285714285 $$$$ RDKit 2D 25 28 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 3.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 16 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 23 24 1 0 24 25 2 0 23 4 1 0 24 7 1 0 25 10 1 0 25 20 1 0 M CHG 6 2 1 3 -1 12 1 14 -1 17 1 19 -1 M END > CHEMBL164459 > CHEMBL633737 > 4.18 > 4.308600000000003 > 129.42000000000002 > 0 > 6 > 32 > 4 > O=[N+]([O-])c1ccc2ccc3c([N+](=O)[O-])cc([N+](=O)[O-])c4ccc1c2c34 > 337.24700000000007 > 0.0 $$$$ RDKit 2D 24 25 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.2265 2.7910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.9554 2.9610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 17 19 1 0 7 20 1 0 20 21 1 0 21 22 2 0 21 23 1 0 20 24 2 0 24 4 1 0 16 8 1 0 M CHG 8 2 1 3 -1 10 1 12 -1 17 1 19 -1 21 1 23 -1 M END > CHEMBL352580 > CHEMBL633737 > 3.0 > 2.9864000000000015 > 172.56 > 0 > 8 > 30 > 2 > O=[N+]([O-])c1ccc(-c2c([N+](=O)[O-])cccc2[N+](=O)[O-])c([N+](=O)[O-])c1 > 334.20000000000005 > 0.0 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.0000 -5.1073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 7 11 1 0 11 12 2 0 12 13 1 0 13 2 1 0 12 4 1 0 M CHG 2 8 1 10 -1 M END > CHEMBL166463 > CHEMBL633737 > 1.77 > 1.3671 > 58.41 > 1 > 4 > 22 > 2 > CN1Cc2ccc([N+](=O)[O-])cc2N1 > 179.179 > 0.25 $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 -4.2677 -6.9294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1110 -5.4376 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -5.3245 -4.5559 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.7406 -4.8275 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5838 -3.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -3.5991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4413 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -5.8491 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 5.0394 -5.0991 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7403 -7.3491 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.1422 -5.8491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1568 -5.0991 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5271 -5.7092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 10 14 2 0 14 15 1 0 15 16 2 0 8 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 16 4 1 0 22 17 1 0 22 6 1 0 15 7 1 0 M CHG 4 2 1 3 -1 11 1 13 -1 M END > CHEMBL166123 > CHEMBL633737 > 4.44 > 4.303600000000002 > 86.28 > 0 > 4 > 30 > 4 > O=[N+]([O-])c1cc2c3c(cc([N+](=O)[O-])cc3c1)-c1ccccc1-2 > 292.25 > 0.0 $$$$ RDKit 2D 21 24 0 0 0 0 0 0 0 0999 V2000 5.2500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -9.0933 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 -10.3923 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 8 21 2 0 21 4 1 0 20 7 1 0 20 11 1 0 17 12 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL166617 > CHEMBL633737 > 5.41 > 5.054400000000003 > 43.14 > 0 > 2 > 32 > 4 > O=[N+]([O-])c1ccc2c(ccc3c4ccccc4ccc23)c1 > 273.291 > 0.0 $$$$ RDKit 2D 19 22 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5969 3.9055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8104 4.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 4.1771 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3375 2.6853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 1.8119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2663 -0.4381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 9 4 1 0 19 10 1 0 18 7 1 0 19 14 2 0 M CHG 2 2 1 3 -1 M END > CHEMBL435452 > CHEMBL633737 > 4.69 > 4.395400000000001 > 43.14 > 0 > 2 > 28 > 4 > O=[N+]([O-])c1ccc2c(c1)-c1cccc3cccc-2c13 > 247.253 > 0.0 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 8 12 1 0 12 13 2 0 13 2 1 0 13 5 1 0 M CHG 2 9 1 11 -1 M END > CHEMBL167331 > CHEMBL633737 > 1.77 > 1.4814999999999998 > 60.959999999999994 > 0 > 4 > 20 > 2 > Cn1ncc2ccc([N+](=O)[O-])cc21 > 177.16299999999998 > 0.125 $$$$ RDKit 2D 17 19 0 0 0 0 0 0 0 0999 V2000 -3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 17 4 1 0 17 8 1 0 15 10 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL164545 > CHEMBL633737 > 2.52 > 1.9915999999999998 > 67.2 > 2 > 4 > 28 > 3 > O=[N+]([O-])C1=CC=CC2Nc3ccccc3NC12 > 229.239 > 0.16666666666666666 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 12 7 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL353078 > CHEMBL633737 > 1.84 > 2.143 > 56.03 > 0 > 3 > 19 > 2 > O=[N+]([O-])c1ccc2ncccc2c1 > 174.159 > 0.0 $$$$ RDKit 2D 21 22 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -7.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 1 0 16 17 2 0 16 18 1 0 15 19 2 0 7 20 1 0 20 21 2 0 21 4 1 0 19 8 1 0 M CHG 6 2 1 3 -1 12 1 14 -1 16 1 18 -1 M END > CHEMBL167576 > CHEMBL633737 > 3.26 > 3.0782000000000016 > 129.42000000000002 > 0 > 6 > 28 > 2 > O=[N+]([O-])c1ccc(-c2ccc([N+](=O)[O-])c([N+](=O)[O-])c2)cc1 > 289.203 > 0.0 $$$$ RDKit 2D 23 27 0 0 0 0 0 0 0 0999 V2000 -7.9721 -2.0935 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6731 -1.3435 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.6731 0.1565 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.3740 -2.0935 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0037 -1.4834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2172 -3.5852 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9836 -4.8826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3735 -6.2529 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -6.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 22 1 0 22 23 2 0 8 4 1 0 23 14 1 0 23 6 1 0 12 7 1 0 22 17 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167088 > CHEMBL633737 > 5.07 > 5.234400000000003 > 43.14 > 0 > 2 > 34 > 5 > O=[N+]([O-])C1=Cc2c3c1cccc3cc1ccc3ccccc3c21 > 297.31300000000005 > 0.0 $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 6.4952 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 12 14 1 0 11 15 1 0 15 16 1 0 15 17 2 0 7 2 1 0 17 8 1 0 M CHG 2 12 1 14 -1 M END > CHEMBL166467 > CHEMBL633737 > 4.49 > 3.8786400000000025 > 43.14 > 0 > 2 > 30 > 2 > Cc1ccccc1-c1ccc([N+](=O)[O-])c(C)c1 > 227.26299999999998 > 0.14285714285714285 $$$$ RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7537 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1240 1.8037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 2.4138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7079 1.5321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0782 2.1422 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -8.2917 1.2605 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2350 3.6340 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -5.5511 0.0403 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1807 -0.5698 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9672 0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 8 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 13 17 2 0 17 18 1 0 18 19 2 0 9 4 1 0 19 11 1 0 19 7 1 0 M CHG 4 2 1 3 -1 14 1 16 -1 M END > CHEMBL167848 > CHEMBL633737 > 3.35 > 3.074200000000001 > 86.28 > 0 > 4 > 27 > 3 > O=[N+]([O-])c1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 > 256.217 > 0.07692307692307693 $$$$ RDKit 2D 13 14 0 0 0 0 0 0 0 0999 V2000 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 4 1 0 13 8 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167727 > CHEMBL633737 > 1.44 > 2.143 > 56.03 > 0 > 3 > 19 > 2 > O=[N+]([O-])c1cccc2cccnc12 > 174.159 > 0.0 $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 7 14 1 0 14 15 2 0 15 4 1 0 13 8 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL352531 > CHEMBL633737 > 3.77 > 3.261800000000001 > 43.14 > 0 > 2 > 24 > 2 > O=[N+]([O-])c1ccc(-c2ccccc2)cc1 > 199.209 > 0.0 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 6 8 2 0 8 9 1 0 9 10 2 0 9 11 1 0 8 2 1 0 M CHG 2 9 1 11 -1 M END > CHEMBL167321 > CHEMBL633737 > 0.87 > 0.7591999999999999 > 95.18 > 2 > 4 > 18 > 1 > Nc1cccc(N)c1[N+](=O)[O-] > 153.14100000000002 > 0.0 $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 3.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.0000 2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 3.8971 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 6 8 1 0 5 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 11 13 1 0 10 2 1 0 M CHG 4 6 1 8 -1 11 1 13 -1 M END > CHEMBL354318 > CHEMBL633737 > 1.84 > 1.0852 > 112.30000000000001 > 1 > 5 > 18 > 1 > Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] > 183.123 > 0.0 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 2.5981 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 1 0 9 11 2 0 11 4 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167472 > CHEMBL633737 > 2.74 > 2.3873000000000006 > 43.14 > 0 > 2 > 14 > 1 > O=[N+]([O-])c1ccc(F)c(Cl)c1 > 175.546 > 0.0 $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -10.3923 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -0.7500 -11.6913 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -10.3923 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 15 17 1 0 14 18 1 0 18 19 2 0 10 5 1 0 19 11 1 0 M CHG 2 15 1 17 -1 M END > CHEMBL286151 > CHEMBL633737 > 2.83 > 3.4909000000000017 > 60.209999999999994 > 0 > 3 > 30 > 2 > O=C(/C=C/c1ccccc1)c1ccc([N+](=O)[O-])cc1 > 253.257 > 0.0 $$$$ RDKit 2D 19 21 0 0 0 0 0 0 0 0999 V2000 -3.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 6 14 1 0 14 15 2 0 15 16 1 0 16 17 1 0 16 18 1 0 18 19 1 0 13 4 1 0 18 5 1 0 13 8 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL167356 > CHEMBL633737 > 1.38 > 2.1691000000000007 > 83.60000000000001 > 2 > 4 > 30 > 3 > O=[N+]([O-])c1c2c(cc3ccccc13)C=CC(O)C2O > 257.245 > 0.14285714285714285 $$$$ RDKit 2D 22 25 0 0 0 0 0 0 0 0999 V2000 -6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.0000 -5.1962 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 20 4 1 0 21 10 1 0 22 13 1 0 22 17 1 0 M CHG 4 2 1 3 -1 7 1 9 -1 M END > CHEMBL354669 > CHEMBL633737 > 4.44 > 4.400400000000001 > 86.28 > 0 > 4 > 30 > 4 > O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc3cccc4ccc1c2c43 > 292.25000000000006 > 0.0 $$$$ RDKit 2D 24 28 0 0 0 0 0 0 0 0999 V2000 -6.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -3.8971 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -6.0000 -2.5981 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 -3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 6 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 17 4 1 0 23 5 1 0 18 7 1 0 19 10 1 0 19 14 1 0 M CHG 2 2 1 3 -1 M END > CHEMBL352826 > CHEMBL633737 > 4.78 > 4.861900000000003 > 63.370000000000005 > 1 > 3 > 39 > 5 > O=[N+]([O-])c1c2c(c3ccc4cccc5ccc1c3c45)CCCC2O > 317.3440000000001 > 0.2 $$$$ RDKit 2D 10 10 0 0 0 0 0 0 0 0999 V2000 3.5260 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2458 -1.6317 0.0000 N 0 0 0 0 0 4 0 0 0 0 0 0 -2.0890 -3.1235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 -1.0216 0.0000 O 0 0 0 0 0 1 0 0 0 0 0 0 0.3943 -1.2135 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 6 10 1 0 10 3 1 0 M CHG 2 7 1 9 -1 M END > CHEMBL351937 > CHEMBL633737 > 1.01 > 1.0002999999999997 > 73.35 > 0 > 4 > 13 > 1 > O=Cc1ccc([N+](=O)[O-])o1 > 141.082 > 0.0 $$$$ RDKit 2D 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 1 9 11 1 0 11 12 2 0 11 13 1 0 M END > CHEMBL55523 > CHEMBL636806 > 3.04 > -0.44099999999999945 > 92.42 > 3 > 3 > 29 > 0 > CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O > 188.22699999999998 > 0.75 $$$$ RDKit 2D 18 18 0 0 0 0 0 0 0 0999 V2000 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 6 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 6 15 1 0 15 16 1 0 16 17 1 0 16 18 2 0 14 8 1 0 M END > CHEMBL57662 > CHEMBL636806 > 2.65 > 1.0025 > 75.63 > 2 > 4 > 35 > 1 > CCOC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O > 251.282 > 0.38461538461538464 $$$$ RDKit 2D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6913 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 5 15 1 0 15 16 2 0 15 17 1 0 M END > CHEMBL52895 > CHEMBL636806 > 3.21 > -1.3231999999999973 > 121.52 > 4 > 4 > 36 > 0 > CC(C)C[C@H](NC(=O)CNC(=O)CN)C(=O)O > 245.27899999999997 > 0.7 $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 5 13 1 0 13 14 2 0 13 15 1 0 12 7 1 0 M END > CHEMBL134570 > CHEMBL636806 > 2.37 > 0.8183999999999998 > 66.4 > 2 > 2 > 28 > 1 > CC(=O)NC(Cc1ccccc1)C(=O)O > 207.22899999999998 > 0.2727272727272727 $$$$ RDKit 2D 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 M END > CHEMBL291962 > CHEMBL636806 > 1.61 > 0.44439999999999996 > 63.32000000000001 > 2 > 2 > 22 > 0 > CC(C)C[C@H](N)C(=O)O > 131.175 > 0.8333333333333334 $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 14 8 1 0 M END > CHEMBL300797 > CHEMBL636806 > 2.31 > 0.43499999999999944 > 72.55 > 2 > 4 > 27 > 1 > COC(=O)[C@@H](N)Cc1ccc(O)cc1 > 195.21800000000002 > 0.3 $$$$ RDKit 2D 20 21 0 0 0 0 0 0 0 0999 V2000 -6.4289 -8.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -6.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 -4.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -5.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 -7.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -8.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 -7.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 6 17 1 0 17 18 1 0 18 19 1 0 18 20 2 0 16 8 1 0 16 11 1 0 M END > CHEMBL53454 > CHEMBL636806 > 1.37 > 1.7781999999999998 > 71.19 > 2 > 3 > 38 > 2 > CCOC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O > 274.32 > 0.3333333333333333 $$$$ RDKit 2D 26 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 11.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 6 20 21 1 0 21 22 1 0 21 23 1 0 19 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL53894 > CHEMBL636806 > 3.18 > 0.324900000000001 > 158.82 > 5 > 5 > 57 > 0 > CC(C)C[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O > 373.4500000000001 > 0.7647058823529411 $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -1.3463 -9.5982 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -8.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 -7.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 -7.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -5.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 -4.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -6.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 6 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 6 17 1 0 17 18 2 0 17 19 1 0 16 8 1 0 16 11 1 0 M END > CHEMBL299759 > CHEMBL636806 > 1.81 > 0.2385000000000001 > 108.21 > 4 > 3 > 34 > 2 > NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O > 261.28099999999995 > 0.23076923076923078 $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 3.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 6 14 1 0 14 15 2 0 14 16 1 0 13 8 1 0 M END > CHEMBL299889 > CHEMBL636806 > 2.31 > -0.24279999999999952 > 92.42 > 3 > 3 > 30 > 1 > NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O > 222.244 > 0.2727272727272727 $$$$ RDKit 2D 29 32 0 0 0 0 0 0 0 0999 V2000 -1.8373 -5.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 -4.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -6.5871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4289 -8.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8555 -8.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0690 -8.0997 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2825 -8.9814 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.8190 -10.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5690 -11.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8190 -13.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3190 -13.0061 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5690 -11.7070 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3190 -10.4080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2317 -6.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9199 -4.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6583 -6.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 1 17 18 1 0 18 19 2 0 19 20 1 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 16 27 1 0 27 28 2 0 27 29 1 0 12 4 1 0 26 18 1 0 12 7 1 0 26 21 1 0 M END > CHEMBL286852 > CHEMBL636806 > 0.27 > 2.3310999999999997 > 123.99999999999999 > 5 > 3 > 51 > 4 > N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O > 390.4430000000001 > 0.18181818181818182 $$$$ RDKit 2D 12 11 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 2 0 10 12 1 0 M END > CHEMBL301546 > CHEMBL636806 > 3.29 > -0.829499999999999 > 92.42 > 3 > 3 > 26 > 0 > CC(C)[C@H](N)C(=O)NCC(=O)O > 174.2 > 0.7142857142857143 $$$$ RDKit 2D 18 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 5 16 1 0 16 17 2 0 16 18 1 0 M END > CHEMBL301766 > CHEMBL636806 > 2.97 > -0.9346999999999972 > 121.52 > 4 > 4 > 39 > 0 > CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)CN)C(=O)O > 259.3059999999999 > 0.7272727272727273 $$$$ RDKit 2D 7 6 0 0 0 0 0 0 0 0999 V2000 1.2990 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 M END > CHEMBL863 > CHEMBL636806 > 1.73 > -0.6719000000000002 > 63.32000000000001 > 3 > 3 > 14 > 0 > N[C@@H](CS)C(=O)O > 121.16099999999997 > 0.6666666666666666 $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -6.4097 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -5.9462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -4.4462 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8817 -3.9826 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 1 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 4 12 1 0 12 13 1 0 13 14 2 0 15 13 1 6 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 11 6 1 0 19 15 1 0 M END > CHEMBL52922 > CHEMBL636806 > 2.07 > 0.5504999999999998 > 78.43 > 3 > 3 > 37 > 2 > O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1 > 262.30899999999997 > 0.42857142857142855 $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 6 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 13 8 1 0 M END > CHEMBL294389 > CHEMBL636806 > 1.83 > 1.2969 > 55.4 > 1 > 3 > 34 > 1 > CCOC(=O)[C@H](Cc1ccccc1)NC(C)=O > 235.28300000000002 > 0.38461538461538464 $$$$ RDKit 2D 21 20 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 1 0 16 18 1 0 14 19 1 0 19 20 2 0 19 21 1 0 M END > CHEMBL54363 > CHEMBL636806 > 2.31 > 0.09150000000000164 > 121.52 > 4 > 4 > 48 > 0 > CC(C)C[C@H](N)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O > 301.387 > 0.7857142857142857 $$$$ RDKit 2D 5 4 0 0 0 0 0 0 0 0999 V2000 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 M END > CHEMBL773 > CHEMBL636806 > 3.21 > -0.9702999999999999 > 63.32000000000001 > 2 > 2 > 10 > 0 > NCC(=O)O > 75.067 > 0.5 $$$$ RDKit 2D 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M END > CHEMBL55433 > CHEMBL636806 > 2.56 > -0.43939999999999874 > 92.42 > 3 > 3 > 29 > 0 > CC[C@H](C)[C@H](NC(=O)CN)C(=O)O > 188.22699999999998 > 0.75 $$$$ RDKit 2D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 10 9 1 6 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 15 1 6 14 16 1 0 16 17 1 0 M END > CHEMBL56404 > CHEMBL636806 > 1.82 > 0.9752999999999996 > 92.42 > 3 > 3 > 41 > 0 > CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@H](C)CC > 244.33499999999998 > 0.8333333333333334 $$$$ RDKit 2D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > CHEMBL297722 > CHEMBL636806 > 3.56 > -1.3231999999999977 > 121.52 > 4 > 4 > 36 > 0 > CC(C)C[C@H](N)C(=O)NCC(=O)NCC(=O)O > 245.27899999999997 > 0.7 $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 7 9 1 0 9 10 2 0 2 11 1 0 11 12 2 0 11 13 1 0 10 4 1 0 M END > CHEMBL925 > CHEMBL636806 > 2.31 > 0.3466 > 83.55 > 3 > 3 > 24 > 1 > N[C@@H](Cc1ccc(O)cc1)C(=O)O > 181.19099999999997 > 0.2222222222222222 $$$$ RDKit 2D 24 23 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 10 9 1 6 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 6 15 16 1 0 16 17 1 0 16 18 1 0 14 19 1 0 19 20 2 0 19 21 1 0 10 22 1 0 22 23 1 0 22 24 1 0 M END > CHEMBL436353 > CHEMBL636806 > 1.57 > 1.1161000000000008 > 121.52 > 4 > 4 > 57 > 0 > CC(C)C[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C > 343.4680000000001 > 0.8235294117647058 $$$$ RDKit 2D 13 12 0 0 0 0 0 0 0 0999 V2000 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > CHEMBL54278 > CHEMBL636806 > 4.47 > -2.737899999999999 > 121.52 > 4 > 4 > 24 > 0 > NCC(=O)NCC(=O)NCC(=O)O > 189.17099999999996 > 0.5 $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -3.0847 -11.5290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7729 -10.0617 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 -9.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -10.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -8.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -7.6675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 -7.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 -7.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -5.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 -4.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -6.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 10 21 1 0 21 22 2 0 21 23 1 0 20 12 1 0 20 15 1 0 M END > CHEMBL56923 > CHEMBL636806 > 1.03 > 1.6531999999999998 > 108.21 > 4 > 3 > 46 > 2 > CC[C@H](C)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O > 317.38900000000007 > 0.4117647058823529 $$$$ RDKit 2D 14 14 0 0 0 0 0 0 0 0999 V2000 6.0000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 2 12 1 0 12 13 2 0 12 14 1 0 11 6 1 0 M END > CHEMBL291475 > CHEMBL636806 > 1.74 > 0.8895000000000002 > 66.4 > 2 > 2 > 25 > 1 > C[C@H](NC(=O)c1ccccc1)C(=O)O > 193.20199999999997 > 0.2 $$$$ RDKit 2D 14 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 M END > CHEMBL57312 > CHEMBL636806 > 2.55 > -0.35099999999999926 > 81.42 > 2 > 4 > 32 > 0 > COC(=O)[C@H](CC(C)C)NC(=O)CN > 202.25399999999996 > 0.7777777777777778 $$$$ RDKit 2D 10 9 0 0 0 0 0 0 0 0999 V2000 -2.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 1 6 8 1 0 8 9 2 0 8 10 1 0 M END > CHEMBL930 > CHEMBL636806 > 3.15 > -1.3361999999999998 > 106.41000000000001 > 3 > 3 > 20 > 0 > NC(=O)CC[C@H](N)C(=O)O > 146.14600000000002 > 0.6 $$$$ RDKit 2D 15 15 0 0 0 0 0 0 0 0999 V2000 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 1 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 12 14 1 0 14 15 2 0 15 9 1 0 M END > CHEMBL292389 > CHEMBL636806 > 1.77 > 0.8251 > 72.55 > 2 > 4 > 30 > 1 > CCOC(=O)[C@@H](N)Cc1ccc(O)cc1 > 209.24500000000003 > 0.36363636363636365 $$$$ RDKit 2D 16 17 0 0 0 0 0 0 0 0999 V2000 -6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -6.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 -4.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -5.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 6 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 16 8 1 0 16 11 1 0 M END > CHEMBL55830 > CHEMBL636806 > 1.06 > 1.2106999999999994 > 68.11 > 2 > 3 > 30 > 2 > COC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 > 218.25600000000003 > 0.25 $$$$ RDKit 2D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 11 12 1 0 12 13 1 0 12 14 1 0 10 15 1 0 15 16 2 0 15 17 1 0 M END > CHEMBL54933 > CHEMBL636806 > 1.46 > 0.9753000000000005 > 92.42 > 3 > 3 > 41 > 0 > CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O > 244.33499999999998 > 0.8333333333333334 $$$$ RDKit 2D 16 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 11 13 1 0 5 14 1 0 14 15 2 0 14 16 1 0 M END > CHEMBL55044 > CHEMBL636806 > 2.07 > 0.5851999999999999 > 92.42 > 3 > 3 > 38 > 0 > CC(C)C[C@H](NC(=O)[C@@H](N)C(C)C)C(=O)O > 230.30799999999996 > 0.8181818181818182 $$$$ RDKit 2D 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > CHEMBL301979 > CHEMBL636806 > 3.0 > -0.43939999999999874 > 92.42 > 3 > 3 > 29 > 0 > CC[C@H](C)[C@H](N)C(=O)NCC(=O)O > 188.22699999999998 > 0.75 $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 1 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 11 13 1 0 13 14 2 0 6 15 1 0 15 16 2 0 15 17 1 0 14 8 1 0 M END > CHEMBL53400 > CHEMBL636806 > 3.12 > -0.5371999999999997 > 112.65000000000002 > 4 > 4 > 31 > 1 > NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O > 238.243 > 0.2727272727272727 $$$$ RDKit 2D 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 M END > CHEMBL56053 > CHEMBL636806 > 1.72 > 0.44439999999999996 > 63.32000000000001 > 2 > 2 > 22 > 0 > CC[C@@H](C)[C@H](N)C(=O)O > 131.175 > 0.8333333333333334 $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 1 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 10 19 1 0 19 20 2 0 19 21 1 0 18 12 1 0 M END > CHEMBL56099 > CHEMBL636806 > 2.22 > 0.8774999999999995 > 112.65000000000002 > 4 > 4 > 43 > 1 > CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O > 294.35100000000006 > 0.4666666666666667 $$$$ RDKit 2D 24 25 0 0 0 0 0 0 0 0999 V2000 -0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 18 20 1 0 20 21 2 0 13 22 1 0 22 23 2 0 22 24 1 0 9 4 1 0 21 15 1 0 M END > CHEMBL54572 > CHEMBL636806 > 1.84 > 1.0740999999999998 > 112.65000000000002 > 4 > 4 > 44 > 2 > N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O > 328.368 > 0.2222222222222222 $$$$ RDKit 2D 10 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 M END > CHEMBL56351 > CHEMBL636806 > 3.56 > -1.4655999999999993 > 92.42 > 3 > 3 > 20 > 0 > CC(NC(=O)CN)C(=O)O > 146.14600000000002 > 0.6 $$$$ RDKit 2D 14 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6913 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 M END > CHEMBL56939 > CHEMBL636806 > 2.9 > -0.35099999999999953 > 81.42 > 2 > 4 > 32 > 0 > COC(=O)CNC(=O)[C@@H](N)CC(C)C > 202.254 > 0.7777777777777778 $$$$ RDKit 2D 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 6 8 1 0 9 8 1 1 9 10 1 0 10 11 2 0 10 12 1 0 9 13 1 0 13 14 1 0 13 15 1 0 M END > CHEMBL54552 > CHEMBL636806 > 2.82 > 0.19510000000000027 > 92.42 > 3 > 3 > 35 > 0 > CC(C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C > 216.28099999999998 > 0.8 $$$$ RDKit 2D 9 8 0 0 0 0 0 0 0 0999 V2000 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 M END > CHEMBL292467 > CHEMBL636806 > 3.81 > -1.8540999999999999 > 92.42 > 3 > 3 > 17 > 0 > NCC(=O)NCC(=O)O > 132.119 > 0.5 $$$$ RDKit 2D 9 8 0 0 0 0 0 0 0 0999 V2000 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 2 0 7 9 1 0 M END > CHEMBL446143 > CHEMBL636806 > 4.34 > -0.8627999999999991 > 89.34 > 3 > 3 > 21 > 0 > NCCC[C@H](N)C(=O)O > 132.163 > 0.8 $$$$ RDKit 2D 31 32 0 0 0 0 0 0 0 0999 V2000 -0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -10.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -10.3923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -12.9904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7500 -14.2894 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 -15.5885 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 1 18 19 1 0 19 20 2 0 20 21 1 0 21 22 2 0 22 23 1 0 23 24 2 0 17 25 1 0 25 26 2 0 25 27 1 0 27 28 1 0 28 29 1 0 29 30 2 0 29 31 1 0 9 4 1 0 24 19 1 0 M END > CHEMBL57082 > CHEMBL636806 > 1.55 > -0.3990999999999974 > 150.61999999999998 > 5 > 5 > 57 > 2 > N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O > 426.4730000000001 > 0.2727272727272727 $$$$ RDKit 2D 10 9 0 0 0 0 0 0 0 0999 V2000 -1.2990 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 1 0 5 6 2 0 5 7 1 0 2 8 1 0 8 9 2 0 8 10 1 0 M END > CHEMBL575060 > CHEMBL636806 > 3.88 > -0.7368999999999997 > 100.62000000000002 > 3 > 3 > 19 > 0 > N[C@@H](CCC(=O)O)C(=O)O > 147.13 > 0.6 $$$$ RDKit 2D 19 20 0 0 0 0 0 0 0 0999 V2000 -0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7418 -6.6520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0537 -8.1192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 -8.8692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 -7.8655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8273 -8.1774 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 -9.6040 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8310 -7.0627 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 6 17 18 2 0 17 19 1 0 9 4 1 0 16 12 1 0 M END > CHEMBL1807686 > CHEMBL636806 > 1.36 > 0.6319999999999999 > 83.63000000000001 > 2 > 3 > 37 > 2 > N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O > 262.3089999999999 > 0.42857142857142855 $$$$ RDKit 2D 24 24 0 0 0 0 0 0 0 0999 V2000 10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 6 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 13 21 1 0 21 22 1 0 22 23 1 0 22 24 2 0 20 15 1 0 M END > CHEMBL56749 > CHEMBL636806 > 1.77 > 1.4376999999999995 > 84.5 > 2 > 4 > 50 > 1 > COC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(C)=O > 334.41600000000005 > 0.5 $$$$ RDKit 2D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 11 12 1 0 12 13 1 0 12 14 1 0 10 15 1 0 15 16 2 0 15 17 1 0 M END > CHEMBL48832 > CHEMBL636806 > 1.74 > 0.9753000000000005 > 92.42 > 3 > 3 > 41 > 0 > CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)O > 244.33499999999998 > 0.8333333333333334 $$$$ RDKit 2D 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M END > CHEMBL53813 > CHEMBL636806 > 2.55 > -0.43939999999999874 > 92.42 > 3 > 3 > 29 > 0 > CC(C)C[C@@H](NC(=O)CN)C(=O)O > 188.22699999999998 > 0.75 $$$$ RDKit 2D 9 8 0 0 0 0 0 0 0 0999 V2000 1.2990 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 2 7 1 0 7 8 2 0 7 9 1 0 M END > CHEMBL274323 > CHEMBL636806 > 4.01 > -1.127 > 100.62000000000002 > 3 > 3 > 16 > 0 > N[C@@H](CC(=O)O)C(=O)O > 133.10299999999998 > 0.5 $$$$ RDKit 2D 17 18 0 0 0 0 0 0 0 0999 V2000 -6.4289 -8.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -6.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 -4.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -5.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 17 9 1 0 17 12 1 0 M END > CHEMBL54665 > CHEMBL636806 > 0.5 > 1.6007999999999996 > 68.11 > 2 > 3 > 33 > 2 > CCOC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 > 232.28300000000004 > 0.3076923076923077 $$$$ RDKit 2D 25 25 0 0 0 0 0 0 0 0999 V2000 3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 1 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 19 21 1 0 21 22 2 0 14 23 1 0 23 24 2 0 23 25 1 0 22 16 1 0 M END > CHEMBL55636 > CHEMBL636806 > 2.53 > -0.006299999999997585 > 141.75 > 5 > 5 > 50 > 1 > CC(C)C[C@H](NC(=O)CN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O > 351.4030000000001 > 0.47058823529411764 $$$$ RDKit 2D 23 23 0 0 0 0 0 0 0 0999 V2000 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 5 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 6 17 18 1 0 18 19 1 0 18 20 1 0 16 21 1 0 21 22 2 0 21 23 1 0 12 7 1 0 M END > CHEMBL301245 > CHEMBL636806 > 1.77 > 1.3492999999999993 > 95.50000000000001 > 3 > 3 > 47 > 1 > CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O > 320.38900000000007 > 0.47058823529411764 $$$$ RDKit 2D 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 M END > CHEMBL56119 > CHEMBL636806 > 2.55 > -0.43939999999999874 > 92.42 > 3 > 3 > 29 > 0 > CC(C)C[C@H](NC(=O)CN)C(=O)O > 188.22699999999998 > 0.75 $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 8.0260 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 9 7 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 5 14 1 0 14 15 2 0 14 16 1 0 13 9 1 0 M END > CHEMBL293494 > CHEMBL636806 > 2.41 > 0.3538999999999999 > 78.43 > 3 > 3 > 36 > 1 > CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O > 228.29199999999994 > 0.8181818181818182 $$$$ RDKit 2D 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 2 4 1 0 4 5 1 1 4 6 1 0 6 7 2 0 6 8 1 0 M END > CHEMBL291747 > CHEMBL636806 > 2.91 > -1.2208999999999997 > 83.55 > 3 > 3 > 17 > 0 > C[C@@H](O)[C@H](N)C(=O)O > 119.11999999999999 > 0.75 $$$$ RDKit 2D 16 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 6 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 M END > CHEMBL52988 > CHEMBL636806 > 3.28 > -0.2619999999999992 > 95.50000000000001 > 3 > 3 > 34 > 0 > CC(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)O > 230.26399999999995 > 0.7 $$$$ RDKit 2D 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 2 0 4 6 1 0 6 7 1 6 6 8 1 0 8 9 1 0 9 10 1 0 9 11 1 0 M END > CHEMBL51970 > CHEMBL636806 > 1.04 > 0.9228999999999997 > 52.32 > 1 > 3 > 28 > 0 > CCOC(=O)[C@@H](N)CC(C)C > 159.229 > 0.875 $$$$ RDKit 2D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -8.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 11 12 1 0 12 13 1 0 12 14 2 0 10 15 1 0 15 16 2 0 15 17 1 0 M END > CHEMBL55004 > CHEMBL636806 > 3.87 > -1.1953999999999987 > 135.51 > 4 > 4 > 36 > 0 > CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(N)=O)C(=O)O > 245.27899999999997 > 0.7 $$$$ RDKit 2D 8 7 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 6 4 6 1 0 6 7 2 0 6 8 1 0 M END > CHEMBL55612 > CHEMBL636806 > 1.9 > 0.19839999999999997 > 63.32000000000001 > 2 > 2 > 19 > 0 > CCC[C@H](N)C(=O)O > 117.14799999999998 > 0.8 $$$$ RDKit 2D 18 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -10.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 10 16 1 0 16 17 2 0 16 18 1 0 M END > CHEMBL54648 > CHEMBL636806 > 4.21 > 0.05820000000000186 > 118.44000000000001 > 4 > 4 > 43 > 0 > CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)O > 259.3499999999999 > 0.8333333333333334 $$$$ RDKit 2D 16 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6913 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 9 10 1 1 10 11 1 0 11 12 1 0 11 13 1 0 9 14 1 0 14 15 2 0 14 16 1 0 M END > CHEMBL301700 > CHEMBL636806 > 3.28 > -0.2619999999999992 > 95.50000000000001 > 3 > 3 > 34 > 0 > CC(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)O > 230.26399999999998 > 0.7 $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 10.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 6 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 1 13 15 1 0 15 16 1 0 16 17 2 0 17 18 1 0 18 19 2 0 19 20 1 0 20 21 2 0 21 16 1 0 M END > CHEMBL300550 > CHEMBL636806 > 1.27 > 1.2603000000000002 > 81.42 > 2 > 4 > 45 > 1 > COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1 > 292.37899999999996 > 0.5 $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 1 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 5 18 1 0 18 19 2 0 18 20 1 0 17 12 1 0 M END > CHEMBL37879 > CHEMBL636806 > 1.17 > 1.1718999999999995 > 92.42 > 3 > 3 > 42 > 1 > CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccccc1)C(=O)O > 278.352 > 0.4666666666666667 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 2 0 10 12 1 0 9 4 1 0 M END > CHEMBL301523 > CHEMBL636806 > 1.49 > 0.641 > 63.32000000000001 > 2 > 2 > 23 > 1 > N[C@@H](Cc1ccccc1)C(=O)O > 165.19199999999995 > 0.2222222222222222 $$$$ RDKit 2D 7 6 0 0 0 0 0 0 0 0999 V2000 1.2990 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 2 5 1 0 5 6 2 0 5 7 1 0 M END > CHEMBL11298 > CHEMBL636806 > 3.3 > -1.6093999999999997 > 83.55 > 3 > 3 > 14 > 0 > N[C@@H](CO)C(=O)O > 105.09299999999999 > 0.6666666666666666 $$$$ RDKit 2D 26 25 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 11.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 10 16 1 0 16 17 2 0 16 18 1 0 18 19 1 0 19 20 1 6 20 21 1 0 21 22 1 0 21 23 1 0 19 24 1 0 24 25 2 0 24 26 1 0 M END > CHEMBL52025 > CHEMBL636806 > 2.76 > -0.2743999999999969 > 164.60999999999999 > 5 > 5 > 58 > 0 > CC(C)C[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O > 372.46600000000007 > 0.7647058823529411 $$$$ RDKit 2D 11 11 0 0 0 0 0 0 0 0999 V2000 2.7760 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 2 9 1 0 9 10 2 0 9 11 1 0 8 4 1 0 M END > CHEMBL17962 > CHEMBL636806 > 3.12 > -0.6359000000000001 > 92.00000000000001 > 3 > 3 > 20 > 1 > N[C@@H](Cc1c[nH]cn1)C(=O)O > 155.15699999999998 > 0.3333333333333333 $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 5 13 1 0 13 14 1 0 14 15 1 0 14 16 2 0 12 7 1 0 M END > CHEMBL55547 > CHEMBL636806 > 2.37 > 0.9067999999999998 > 55.4 > 1 > 3 > 31 > 1 > COC(=O)[C@@H](Cc1ccccc1)NC(C)=O > 221.256 > 0.3333333333333333 $$$$ RDKit 2D 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > CHEMBL55711 > CHEMBL636806 > 2.9 > -0.43939999999999874 > 92.42 > 3 > 3 > 29 > 0 > CC(C)C[C@H](N)C(=O)NCC(=O)O > 188.22699999999998 > 0.75 $$$$ RDKit 2D 11 10 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 7 9 1 0 9 10 2 0 9 11 1 0 M END > CHEMBL52461 > CHEMBL636806 > 3.36 > -1.0770999999999997 > 92.42 > 3 > 3 > 23 > 0 > CC(N)C(=O)NC(C)C(=O)O > 160.17299999999997 > 0.6666666666666666 $$$$ RDKit 2D 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 5 13 1 0 13 14 2 0 13 15 1 0 M END > CHEMBL52406 > CHEMBL636806 > 2.85 > -1.0784999999999985 > 112.65000000000002 > 4 > 4 > 33 > 0 > CC(C)C[C@H](NC(=O)[C@@H](N)CO)C(=O)O > 218.25299999999996 > 0.7777777777777778 $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.5434 -12.0691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2316 -10.6019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1950 -10.1384 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3463 -9.5982 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 -8.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3922 -7.6675 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 -7.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 -7.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -5.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 -4.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -6.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 11 12 1 0 12 13 2 0 13 14 1 0 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 10 21 1 0 21 22 2 0 21 23 1 0 20 12 1 0 20 15 1 0 M END > CHEMBL56154 > CHEMBL636806 > 0.93 > 1.6531999999999998 > 108.21 > 4 > 3 > 46 > 2 > CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O > 317.38900000000007 > 0.4117647058823529 $$$$ RDKit 2D 8 8 0 0 0 0 0 0 0 0999 V2000 3.5260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 2 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 4 1 0 M END > CHEMBL54922 > CHEMBL636806 > 2.5 > -0.177 > 49.33 > 2 > 2 > 17 > 1 > O=C(O)[C@@H]1CCCN1 > 115.13200000000002 > 0.8 $$$$ RDKit 2D 14 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 6 9 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 M END > CHEMBL294193 > CHEMBL636806 > 2.35 > -0.05089999999999972 > 92.42 > 3 > 3 > 32 > 0 > CC(C)C[C@H](NC(=O)[C@H](C)N)C(=O)O > 202.25399999999996 > 0.7777777777777778 $$$$ RDKit 2D 25 24 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 9.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 13.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 11.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 9.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 11 12 1 0 12 13 1 0 12 14 1 0 10 15 1 0 15 16 2 0 15 17 1 0 17 18 1 0 18 19 1 6 19 20 1 0 20 21 1 0 20 22 1 0 18 23 1 0 23 24 2 0 23 25 1 0 M END > CHEMBL294461 > CHEMBL636806 > 0.94 > 1.5062000000000015 > 121.52 > 4 > 4 > 60 > 0 > CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O > 357.4950000000001 > 0.8333333333333334 $$$$ RDKit 2D 21 21 0 0 0 0 0 0 0 0999 V2000 10.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 6 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 1 9 11 1 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 15 17 1 0 17 18 2 0 5 19 1 0 19 20 2 0 19 21 1 0 18 12 1 0 M END > CHEMBL55259 > CHEMBL636806 > 2.09 > 0.8774999999999995 > 112.65000000000002 > 4 > 4 > 43 > 1 > CC(C)C[C@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O > 294.351 > 0.4666666666666667 $$$$ RDKit 2D 9 8 0 0 0 0 0 0 0 0999 V2000 -2.5981 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 2 0 7 9 1 0 M END > CHEMBL58832 > CHEMBL636806 > 3.41 > -1.7263000000000002 > 106.41000000000001 > 3 > 3 > 17 > 0 > NC(=O)C[C@H](N)C(=O)O > 132.119 > 0.5 $$$$ RDKit 2D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6913 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 6 10 11 1 0 11 12 1 0 11 13 1 0 9 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > CHEMBL56925 > CHEMBL636806 > 3.28 > -0.17359999999999975 > 84.5 > 2 > 4 > 37 > 0 > COC(=O)CNC(=O)[C@H](CC(C)C)NC(C)=O > 244.291 > 0.7272727272727273 $$$$ RDKit 2D 6 5 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 M END > CHEMBL12198 > CHEMBL636806 > 2.89 > -0.5817999999999999 > 63.32000000000001 > 2 > 2 > 13 > 0 > CC(N)C(=O)O > 89.09399999999998 > 0.6666666666666666 $$$$ RDKit 2D 16 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 10 9 1 6 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 15 1 1 14 16 1 0 M END > CHEMBL54609 > CHEMBL636806 > 2.95 > -0.6899999999999986 > 112.65 > 4 > 4 > 36 > 0 > CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)O)[C@@H](C)O > 232.28 > 0.8 $$$$ RDKit 2D 12 11 0 0 0 0 0 0 0 0999 V2000 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8971 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 2 0 10 12 1 0 M END > CHEMBL1485 > CHEMBL636806 > 4.25 > -1.338429999999999 > 125.22000000000001 > 5 > 3 > 26 > 0 > N=C(N)NCCC[C@H](N)C(=O)O > 174.204 > 0.6666666666666666 $$$$ RDKit 2D 18 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 11 12 1 0 12 13 1 0 13 14 2 0 13 15 1 0 10 16 1 0 16 17 2 0 16 18 1 0 M END > CHEMBL436551 > CHEMBL636806 > 3.87 > -0.2059999999999989 > 129.72 > 4 > 4 > 38 > 0 > CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(=O)O)C(=O)O > 260.28999999999996 > 0.7272727272727273 $$$$ RDKit 2D 18 19 0 0 0 0 0 0 0 0999 V2000 -1.0344 -8.1310 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1491 -7.1273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5757 -7.5908 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8373 -5.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 -4.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -6.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 2 4 1 0 4 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 8 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 5 16 1 0 16 17 2 0 16 18 1 0 15 7 1 0 15 10 1 0 M END > CHEMBL54170 > CHEMBL636806 > 2.01 > 1.2997 > 82.19 > 3 > 2 > 32 > 2 > CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O > 246.266 > 0.23076923076923078 $$$$ RDKit 2D 23 24 0 0 0 0 0 0 0 0999 V2000 -0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -10.3923 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 6 14 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 19 20 2 0 13 21 1 0 21 22 2 0 21 23 1 0 9 4 1 0 20 15 1 0 M END > CHEMBL55868 > CHEMBL636806 > 0.85 > 1.3684999999999996 > 92.42 > 3 > 3 > 43 > 2 > N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O > 312.369 > 0.2222222222222222 $$$$ RDKit 2D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 5 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 2 0 15 17 1 0 M END > CHEMBL300799 > CHEMBL636806 > 3.21 > -1.3231999999999977 > 121.52 > 4 > 4 > 36 > 0 > CC(C)CC(NC(=O)CN)C(=O)NCC(=O)O > 245.27899999999997 > 0.7 $$$$ RDKit 2D 16 15 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 10 9 1 6 10 11 1 0 11 12 2 0 11 13 1 0 10 14 1 0 14 15 1 0 14 16 1 0 M END > CHEMBL293266 > CHEMBL636806 > 2.17 > 0.5851999999999999 > 92.42 > 3 > 3 > 38 > 0 > CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)O)C(C)C > 230.308 > 0.8181818181818182 $$$$ RDKit 2D 19 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 6 9 11 1 0 5 12 1 0 12 13 2 0 12 14 1 0 14 15 1 0 15 16 1 6 15 17 1 0 17 18 2 0 17 19 1 0 M END > CHEMBL57704 > CHEMBL636806 > 2.78 > -0.5461999999999982 > 121.52 > 4 > 4 > 42 > 0 > CC[C@H](C)[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)O > 273.33299999999997 > 0.75 $$$$ RDKit 2D 15 16 0 0 0 0 0 0 0 0999 V2000 -1.8373 -5.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 -4.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -6.5871 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 13 15 1 0 12 4 1 0 12 7 1 0 M END > CHEMBL54976 > CHEMBL636806 > 1.06 > 1.1223000000000003 > 79.11 > 3 > 2 > 27 > 2 > N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O > 204.22899999999998 > 0.18181818181818182 $$$$ RDKit 2D 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 M END > CHEMBL292439 > CHEMBL636806 > 1.58 > 0.5884999999999998 > 63.32000000000001 > 2 > 2 > 22 > 0 > CCCC[C@H](N)C(=O)O > 131.175 > 0.8333333333333334 $$$$ RDKit 2D 18 17 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -8.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -9.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 11 12 1 0 12 13 1 0 13 14 1 0 13 15 2 0 10 16 1 0 16 17 2 0 16 18 1 0 M END > CHEMBL55660 > CHEMBL636806 > 3.45 > -0.805299999999999 > 135.51 > 4 > 4 > 39 > 0 > CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCC(N)=O)C(=O)O > 259.3059999999999 > 0.7272727272727273 $$$$ RDKit 2D 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 1 0 11 13 2 0 M END > CHEMBL58991 > CHEMBL636806 > 2.61 > 0.7101999999999999 > 55.4 > 1 > 3 > 30 > 0 > COC(=O)[C@H](CC(C)C)NC(C)=O > 187.23899999999998 > 0.7777777777777778 $$$$ RDKit 2D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 6 7 1 0 7 8 1 0 7 9 1 0 5 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 15 17 2 0 M END > CHEMBL56926 > CHEMBL636806 > 3.28 > -0.17359999999999953 > 84.5 > 2 > 4 > 37 > 0 > COC(=O)[C@H](CC(C)C)NC(=O)CNC(C)=O > 244.29099999999997 > 0.7272727272727273 $$$$ RDKit 2D 17 17 0 0 0 0 0 0 0 0999 V2000 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 1 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 7 15 1 0 15 16 2 0 15 17 1 0 14 9 1 0 M END > CHEMBL57338 > CHEMBL636806 > 2.11 > 0.1457000000000001 > 92.42 > 3 > 3 > 33 > 1 > C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O > 236.27100000000002 > 0.3333333333333333 $$$$ RDKit 2D 12 11 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 6.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 0 4 10 1 0 10 11 2 0 10 12 1 0 M END > CHEMBL56035 > CHEMBL636806 > 2.98 > -0.829499999999999 > 92.42 > 3 > 3 > 26 > 0 > CC(C)[C@H](NC(=O)CN)C(=O)O > 174.2 > 0.7142857142857143 $$$$ RDKit 2D 13 13 0 0 0 0 0 0 0 0999 V2000 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 8 1 0 M END > CHEMBL51969 > CHEMBL636806 > 1.49 > 0.7293999999999993 > 52.32 > 1 > 3 > 26 > 1 > COC(=O)[C@@H](N)Cc1ccccc1 > 179.21900000000002 > 0.3 $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 9 4 1 0 M END > CHEMBL417979 > CHEMBL636806 > 2.52 > -0.24279999999999996 > 92.42 > 3 > 3 > 30 > 1 > N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O > 222.24399999999994 > 0.2727272727272727 $$$$ RDKit 2D 16 16 0 0 0 0 0 0 0 0999 V2000 5.7760 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 1.2990 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2760 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 1 3 5 1 0 5 6 1 6 6 7 1 0 7 8 2 0 9 7 1 1 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 5 14 1 0 14 15 2 0 14 16 1 0 13 9 1 0 M END > CHEMBL55967 > CHEMBL636806 > 2.56 > 0.3538999999999999 > 78.43 > 3 > 3 > 36 > 1 > CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1)C(=O)O > 228.29199999999994 > 0.8181818181818182 $$$$ RDKit 2D 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 5.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2990 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 6 5 6 1 0 6 7 2 0 6 8 1 0 8 9 1 1 8 10 1 0 4 11 1 0 11 12 2 0 11 13 1 0 M END > CHEMBL301674 > CHEMBL636806 > 2.78 > -0.44099999999999945 > 92.42 > 3 > 3 > 29 > 0 > CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)O > 188.22699999999995 > 0.75 $$$$ RDKit 2D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 5 15 1 0 15 16 2 0 15 17 1 0 M END > CHEMBL292134 > CHEMBL636806 > 1.46 > 0.9753000000000005 > 92.42 > 3 > 3 > 41 > 0 > CC(C)CC(NC(=O)[C@@H](N)CC(C)C)C(=O)O > 244.33499999999995 > 0.8333333333333334 $$$$ RDKit 2D 19 18 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 6 9 11 1 0 11 12 1 0 12 13 2 0 12 14 1 0 14 15 1 6 14 16 1 0 5 17 1 0 17 18 2 0 17 19 1 0 M END > CHEMBL55904 > CHEMBL636806 > 2.77 > -0.5461999999999974 > 121.52 > 4 > 4 > 42 > 0 > CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)N)C(=O)O > 273.33299999999997 > 0.75 $$$$ RDKit 2D 9 8 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 M END > CHEMBL42336 > CHEMBL636806 > 1.84 > 0.1513999999999998 > 63.32000000000001 > 2 > 3 > 20 > 0 > CSCC[C@H](N)C(=O)O > 149.215 > 0.8 $$$$ RDKit 2D 14 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 12 14 1 0 M END > CHEMBL54834 > CHEMBL636806 > 2.75 > -0.05089999999999978 > 92.42 > 3 > 3 > 32 > 0 > CC[C@H](C)[C@H](N)C(=O)N[C@@H](C)C(=O)O > 202.254 > 0.7777777777777778 $$$$ RDKit 2D 10 9 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 2 4 1 0 4 5 2 0 4 6 1 0 6 7 1 0 7 8 1 0 8 9 2 0 8 10 1 0 M END > CHEMBL94250 > CHEMBL636806 > 3.61 > -1.4655999999999998 > 92.42 > 3 > 3 > 20 > 0 > C[C@H](N)C(=O)NCC(=O)O > 146.146 > 0.6 $$$$ RDKit 2D 7 6 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 3 5 1 0 5 6 2 0 5 7 1 0 M END > CHEMBL55242 > CHEMBL636806 > 2.44 > -0.19169999999999998 > 63.32000000000001 > 2 > 2 > 16 > 0 > CCC(N)C(=O)O > 103.12099999999998 > 0.75 $$$$ RDKit 2D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -8.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 11 12 1 0 12 13 2 0 12 14 1 0 10 15 1 0 15 16 2 0 15 17 1 0 M END > CHEMBL301604 > CHEMBL636806 > 4.04 > -0.5960999999999987 > 129.72 > 4 > 4 > 35 > 0 > CC[C@H](C)[C@H](N)C(=O)N[C@@H](CC(=O)O)C(=O)O > 246.26299999999998 > 0.7 $$$$ RDKit 2D 17 16 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0933 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 5 4 1 1 5 6 1 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 1 1 9 11 1 0 11 12 1 0 12 13 1 0 12 14 1 0 5 15 1 0 15 16 2 0 15 17 1 0 M END > CHEMBL293480 > CHEMBL636806 > 1.46 > 0.9753000000000005 > 92.42 > 3 > 3 > 41 > 0 > CC(C)C[C@H](NC(=O)[C@H](N)CC(C)C)C(=O)O > 244.33499999999995 > 0.8333333333333334 $$$$ RDKit 2D 13 12 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 11 13 1 0 M END > CHEMBL55209 > CHEMBL636806 > 2.9 > -0.43939999999999874 > 92.42 > 3 > 3 > 29 > 0 > CC(C)C[C@@H](N)C(=O)NCC(=O)O > 188.22699999999998 > 0.75 $$$$ RDKit 2D 12 12 0 0 0 0 0 0 0 0999 V2000 7.2760 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7760 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5260 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2760 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 1.2135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 0.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0323 -0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -1.2135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 1 5 7 1 0 7 8 1 0 8 9 2 0 9 10 1 0 10 11 1 0 11 12 2 0 12 8 1 0 M END > CHEMBL54664 > CHEMBL636806 > 3.12 > -0.5475000000000001 > 81.0 > 2 > 4 > 23 > 1 > COC(=O)[C@@H](N)Cc1c[nH]cn1 > 169.18400000000003 > 0.42857142857142855 $$$$ RDKit 2D 31 32 0 0 0 0 0 0 0 0999 V2000 -0.7500 -3.8971 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -6.4952 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -9.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -10.3923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -11.6913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -12.9904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -12.9904 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -14.2894 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -16.8875 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -18.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -19.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -20.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -20.7846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -19.4856 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -18.1865 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -15.5885 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -14.2894 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -16.8875 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 1 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 2 0 7 8 1 0 8 9 2 0 2 10 1 0 10 11 2 0 10 12 1 0 12 13 1 0 13 14 1 0 14 15 2 0 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 20 21 1 0 21 22 1 6 22 23 1 0 23 24 2 0 24 25 1 0 25 26 2 0 26 27 1 0 27 28 2 0 21 29 1 0 29 30 2 0 29 31 1 0 9 4 1 0 28 23 1 0 M END > CHEMBL56945 > CHEMBL636806 > 1.51 > -0.3990999999999965 > 150.61999999999998 > 5 > 5 > 57 > 2 > N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)O > 426.47300000000007 > 0.2727272727272727 $$$$ RDKit 2D 14 13 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 5.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 5.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 6.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 10 12 1 0 12 13 2 0 12 14 1 0 M END > CHEMBL541207 > CHEMBL636806 > 2.65 > -0.05089999999999978 > 92.42 > 3 > 3 > 32 > 0 > CC(C)C[C@H](N)C(=O)N[C@@H](C)C(=O)O > 202.254 > 0.7777777777777778 $$$$ RDKit 2D 20 20 0 0 0 0 0 0 0 0999 V2000 3.7500 -9.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -7.7942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -6.4952 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -5.1962 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -3.8971 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -3.8971 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -2.5981 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 2 4 1 0 4 5 1 0 5 6 1 6 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 1 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 10 18 1 0 18 19 2 0 18 20 1 0 17 12 1 0 M END > CHEMBL54936 > CHEMBL636806 > 1.15 > 1.1718999999999995 > 92.42 > 3 > 3 > 42 > 1 > CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O > 278.35200000000003 > 0.4666666666666667 $$$$ RDKit 2D 24 25 0 0 0 0 0 0 0 0999 V2000 -1.8373 -5.6601 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 -4.6564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6401 -3.1891 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2135 -2.7256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.6073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2135 -2.7256 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7500 -1.2990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -5.1199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4933 -4.1162 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6904 -6.5871 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1170 -7.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4289 -8.5179 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8555 -8.9814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1673 -10.4486 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0526 -11.4523 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5939 -10.9121 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2317 -6.0469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9199 -4.5797 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6583 -6.5105 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 6 2 3 1 0 3 4 1 0 4 5 2 0 5 6 1 0 6 7 1 0 7 8 2 0 8 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 2 13 1 0 13 14 2 0 13 15 1 0 15 16 1 0 16 17 1 1 17 18 1 0 18 19 1 0 19 20 2 0 19 21 1 0 16 22 1 0 22 23 2 0 22 24 1 0 12 4 1 0 12 7 1 0 M END > CHEMBL39176 > CHEMBL636806 > 2.92 > 0.47189999999999965 > 145.51 > 5 > 4 > 43 > 2 > N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O > 333.34400000000005 > 0.3125 $$$$ RDKit 2D 15 14 0 0 0 0 0 0 0 0999 V2000 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2990 -2.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -2.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8971 -3.7500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -6.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -3.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4952 -2.2500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 6 3 5 1 0 5 6 1 1 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 1 6 11 12 1 0 10 13 1 0 13 14 2 0 13 15 1 0 M END > CHEMBL56803 > CHEMBL636806 > 3.18 > -1.0784999999999985 > 112.65000000000002 > 4 > 4 > 33 > 0 > CC[C@H](C)[C@H](N)C(=O)N[C@@H](CO)C(=O)O > 218.253 > 0.7777777777777778 $$$$