smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)C[C@@H]2C(=O)N[O-])cc1 ZINC000000580503 562918178 /nfs/dbraw/zinc/91/81/78/562918178.db2.gz PQRKDBIFJONDMB-OAHLLOKOSA-N -1 3 428.467 -0.672 1 30 IBEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCOCC3)C[C@H]2C(=O)N[O-])cc1 ZINC000003939289 562939611 /nfs/dbraw/zinc/93/96/11/562939611.db2.gz PQRKDBIFJONDMB-HNNXBMFYSA-N -1 3 428.467 -0.672 1 30 IBEFHM O=C(N[O-])[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1 ZINC000013537269 562992464 /nfs/dbraw/zinc/99/24/64/562992464.db2.gz LQZDEWIIFWHTLX-BSDSXHPESA-N -1 3 438.458 -0.773 1 30 IBEFHM O=C(N[O-])[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1S(=O)(=O)c1ccc(OC2CCCCC2)cc1 ZINC000013537272 562992472 /nfs/dbraw/zinc/99/24/72/562992472.db2.gz KFASYAQTQCGPKV-YLFCFFPRSA-N -1 3 430.479 -0.641 1 30 IBEFHM O=C(N[O-])[C@H]1[C@@H](O)[C@H](O)[C@H](O)CN1S(=O)(=O)c1ccc(OCc2ccccc2)cc1 ZINC000013560274 562994165 /nfs/dbraw/zinc/99/41/65/562994165.db2.gz LQZDEWIIFWHTLX-BRSBDYLESA-N -1 3 438.458 -0.773 1 30 IBEFHM CNC(=O)N1CCN(S(=O)(=O)N2CC=C(c3ccc(F)cc3)CC2)[C@@H](C(=O)N[O-])C1 ZINC000013587232 562995517 /nfs/dbraw/zinc/99/55/17/562995517.db2.gz RKNRMLHDLSOXBO-MRXNPFEDSA-N -1 3 441.485 -0.009 1 30 IBEFHM CCCC[C@@H](C(=O)N1CCC[C@H]1C(=O)N1CCN(c2ncccn2)CC1)[C@H](O)C(=O)N[O-] ZINC000013587678 562995812 /nfs/dbraw/zinc/99/58/12/562995812.db2.gz HQYSKRLFBNXBFH-IKGGRYGDSA-N -1 3 448.524 -0.211 1 30 IBEFHM C=CC[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000013589097 562996179 /nfs/dbraw/zinc/99/61/79/562996179.db2.gz HOOBZKZMNQDNOQ-RSUGUSAISA-N -1 3 436.494 -0.277 1 30 IBEFHM COc1ccc(S(=O)(=O)N2CCOCCS(=O)(=O)C(C)(C)[C@@H]2C(=O)N[O-])cc1 ZINC000013801792 563007869 /nfs/dbraw/zinc/00/78/69/563007869.db2.gz ZHLANTZRDCBWFM-AWEZNQCLSA-N -1 3 436.508 -0.217 1 30 IBEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)c3snnc3C)C[C@@H]2C(=O)N[O-])cc1 ZINC000013804658 563008347 /nfs/dbraw/zinc/00/83/47/563008347.db2.gz JZJWCJQEWXNHBE-CYBMUJFWSA-N -1 3 441.491 -0.124 1 30 IBEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)c3snnc3C)C[C@H]2C(=O)N[O-])cc1 ZINC000013804660 563008309 /nfs/dbraw/zinc/00/83/09/563008309.db2.gz JZJWCJQEWXNHBE-ZDUSSCGKSA-N -1 3 441.491 -0.124 1 30 IBEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCN(C)CC3)C[C@@H]2C(=O)N[O-])cc1 ZINC000013804733 563008304 /nfs/dbraw/zinc/00/83/04/563008304.db2.gz VPTHOUBPDJAAER-MRXNPFEDSA-N -1 3 441.510 -0.757 1 30 IBEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCN(C)CC3)C[C@H]2C(=O)N[O-])cc1 ZINC000013804735 563008339 /nfs/dbraw/zinc/00/83/39/563008339.db2.gz VPTHOUBPDJAAER-INIZCTEOSA-N -1 3 441.510 -0.757 1 30 IBEFHM COc1ccc(S(=O)(=O)N2C[C@@H](N3CCS(=O)(=O)CC3)C[C@@H]2C(=O)N[O-])cc1 ZINC000013835749 563012228 /nfs/dbraw/zinc/01/22/28/563012228.db2.gz HZELUBQHAZKZKC-SWLSCSKDSA-N -1 3 433.508 -0.937 1 30 IBEFHM CCOc1ccc(S(=O)(=O)N2C[C@@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)N[O-])cc1 ZINC000013835758 563012245 /nfs/dbraw/zinc/01/22/45/563012245.db2.gz QXMQRADDQYZCBO-SMDDNHRTSA-N -1 3 426.451 -0.384 1 30 IBEFHM C=CCOc1c([O-])cc(/C=C(/C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1C#N ZINC000026739610 563036275 /nfs/dbraw/zinc/03/62/75/563036275.db2.gz VYOAQWQGANLKAQ-SQHADQOJSA-N -1 3 432.429 -0.445 1 30 IBEFHM C=CCOc1c(F)cc(/C=C(\C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)c(F)c1[O-] ZINC000026749064 563036541 /nfs/dbraw/zinc/03/65/41/563036541.db2.gz HHPJXWDHFALHCL-XHYSUTJLSA-N -1 3 443.399 -0.039 1 30 IBEFHM CCCN(C(=O)[C@H](C)O)[C@H]1C[C@H](C(=O)N[O-])N(S(=O)(=O)c2ccc(OC)cc2)C1 ZINC000027553749 563043562 /nfs/dbraw/zinc/04/35/62/563043562.db2.gz PQPJWKCPMXIWMW-HEHGZKQESA-N -1 3 429.495 -0.048 1 30 IBEFHM CCCCOc1ccc(S(=O)(=O)N2C[C@@H](NC(=O)[C@H](C)O)C[C@@H]2C(=O)N[O-])cc1 ZINC000027554999 563043634 /nfs/dbraw/zinc/04/36/34/563043634.db2.gz SBIQGLZKCCTUIC-HEHGZKQESA-N -1 3 429.495 -0.001 1 30 IBEFHM C=CC[N-]C(=S)OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027624663 563044599 /nfs/dbraw/zinc/04/45/99/563044599.db2.gz HOOBZKZMNQDNOQ-YAQWBVNKSA-N -1 3 436.494 -0.277 1 30 IBEFHM C=CC[N-]C(=S)OC[C@H]1O[C@H](n2cnc3c2ncnc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027624674 563044601 /nfs/dbraw/zinc/04/46/01/563044601.db2.gz HOOBZKZMNQDNOQ-CWFLGGNWSA-N -1 3 436.494 -0.277 1 30 IBEFHM C=CC[N-]C(=S)OC[C@H]1O[C@@H](n2cnc3c2ncnc3N[C@H]2CCOC2)[C@H](O)[C@@H]1O ZINC000027624680 563044590 /nfs/dbraw/zinc/04/45/90/563044590.db2.gz HOOBZKZMNQDNOQ-YRGUDCOPSA-N -1 3 436.494 -0.277 1 30 IBEFHM CC[C@H](C)[C@H](N)C(=O)N([O-])C[C@H]1O[C@@H](CCn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O ZINC000028017537 563049968 /nfs/dbraw/zinc/04/99/68/563049968.db2.gz QGQKSIGEHDBHND-ZPUCZNJJSA-N -1 3 434.497 -0.189 1 30 IBEFHM CSCC[C@H](N)C(=O)N([O-])C[C@H]1O[C@@H](Cn2nnc(-c3ccccc3)n2)[C@H](O)[C@@H]1O ZINC000028096656 563050535 /nfs/dbraw/zinc/05/05/35/563050535.db2.gz QBXRNSBDHMHRQY-NPJQDHAYSA-N -1 3 438.510 -0.873 1 30 IBEFHM CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COC)CC[C@H]2C(=O)N[O-])cc1 ZINC000028121881 563051120 /nfs/dbraw/zinc/05/11/20/563051120.db2.gz VAMKUUUJVOOTKN-KRWDZBQOSA-N -1 3 439.490 -0.168 1 30 IBEFHM CC#CCOc1ccc(S(=O)(=O)N2CCN(C(=O)COC)CC[C@@H]2C(=O)N[O-])cc1 ZINC000028121887 563051146 /nfs/dbraw/zinc/05/11/46/563051146.db2.gz VAMKUUUJVOOTKN-QGZVFWFLSA-N -1 3 439.490 -0.168 1 30 IBEFHM CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(C)(=O)=O)C[C@@H]2C(=O)N[O-])cc1 ZINC000028334487 563052694 /nfs/dbraw/zinc/05/26/94/563052694.db2.gz RXYVRCSDLULANF-MRXNPFEDSA-N -1 3 445.519 -0.381 1 30 IBEFHM CC#CCOc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C[C@@H]2C(=O)N[O-])cc1 ZINC000028526809 563056986 /nfs/dbraw/zinc/05/69/86/563056986.db2.gz VRUQYJXYEALKCT-OAHLLOKOSA-N -1 3 431.492 -0.771 1 30 IBEFHM CO/N=C(\CNC(C)=O)[C@@H]1C[C@H](SC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 ZINC000028709425 563062386 /nfs/dbraw/zinc/06/23/86/563062386.db2.gz WAWHTEHGJBMVIS-BVPAZFSSSA-N -1 3 440.522 -0.258 1 30 IBEFHM CO/N=C(\CNC(N)=O)[C@@H]1C[C@H](SC2=C(C(=O)[O-])N3C(=O)[C@H]([C@@H](C)O)[C@H]3[C@H]2C)CN1 ZINC000028709432 563062344 /nfs/dbraw/zinc/06/23/44/563062344.db2.gz OESAFECDFBFSSN-NVPQJBPMSA-N -1 3 441.510 -0.726 1 30 IBEFHM COC(=O)c1c(O)cccc1C[C@H]1CC(=O)[C@@]2(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]2C1 ZINC000028766314 563064089 /nfs/dbraw/zinc/06/40/89/563064089.db2.gz LPQGOTNSXUCXFC-JTLUPCTNSA-N -1 3 446.456 -0.142 1 30 IBEFHM COC(=O)c1c(O)cccc1C[C@H]1CC(=O)[C@@]2(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]2C1 ZINC000028766314 563064087 /nfs/dbraw/zinc/06/40/87/563064087.db2.gz LPQGOTNSXUCXFC-JTLUPCTNSA-N -1 3 446.456 -0.142 1 30 IBEFHM COC(=O)c1c(O)cccc1C[C@@H]1CC(=O)[C@@]2(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@H]2C1 ZINC000028766316 563064060 /nfs/dbraw/zinc/06/40/60/563064060.db2.gz LPQGOTNSXUCXFC-BVTBOCGZSA-N -1 3 446.456 -0.142 1 30 IBEFHM COC(=O)c1c(O)cccc1C[C@@H]1CC(=O)[C@@]2(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@H]2C1 ZINC000028766316 563064058 /nfs/dbraw/zinc/06/40/58/563064058.db2.gz LPQGOTNSXUCXFC-BVTBOCGZSA-N -1 3 446.456 -0.142 1 30 IBEFHM COC(=O)c1c(O)cccc1C[C@H]1CC(=O)[C@@]2(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]2C1 ZINC000028766318 563064141 /nfs/dbraw/zinc/06/41/41/563064141.db2.gz LPQGOTNSXUCXFC-WDMGYXCWSA-N -1 3 446.456 -0.142 1 30 IBEFHM COC(=O)c1c(O)cccc1C[C@H]1CC(=O)[C@@]2(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C1 ZINC000028766318 563064139 /nfs/dbraw/zinc/06/41/39/563064139.db2.gz LPQGOTNSXUCXFC-WDMGYXCWSA-N -1 3 446.456 -0.142 1 30 IBEFHM COC(=O)c1c(O)cccc1C[C@@H]1CC(=O)[C@@]2(O)C(=O)C(C(N)=O)=C([O-])[C@@H](N(C)C)[C@@H]2C1 ZINC000028766319 563064151 /nfs/dbraw/zinc/06/41/51/563064151.db2.gz LPQGOTNSXUCXFC-GPGUMPKKSA-N -1 3 446.456 -0.142 1 30 IBEFHM COC(=O)c1c(O)cccc1C[C@@H]1CC(=O)[C@@]2(O)C([O-])=C(C(N)=O)C(=O)[C@@H](N(C)C)[C@@H]2C1 ZINC000028766319 563064150 /nfs/dbraw/zinc/06/41/50/563064150.db2.gz LPQGOTNSXUCXFC-GPGUMPKKSA-N -1 3 446.456 -0.142 1 30 IBEFHM CCOc1ccc(S(=O)(=O)N2C[C@H](N3C(=O)CN(C)C3=O)C[C@@H]2C(=O)N[O-])cc1 ZINC000028975039 563071394 /nfs/dbraw/zinc/07/13/94/563071394.db2.gz QXMQRADDQYZCBO-BXUZGUMPSA-N -1 3 426.451 -0.384 1 30 IBEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)c3nnsc3C)C[C@@H]2C(=O)N[O-])cc1 ZINC000028975536 563071388 /nfs/dbraw/zinc/07/13/88/563071388.db2.gz DDVSTKQJONYTTE-CYBMUJFWSA-N -1 3 441.491 -0.124 1 30 IBEFHM COc1ccc(S(=O)(=O)N2CCN(C(=O)c3nnsc3C)C[C@H]2C(=O)N[O-])cc1 ZINC000028975542 563071396 /nfs/dbraw/zinc/07/13/96/563071396.db2.gz DDVSTKQJONYTTE-ZDUSSCGKSA-N -1 3 441.491 -0.124 1 30 IBEFHM Cn1cnc(S(=O)(=O)[N-][C@@H]2Cc3cc(C#N)cnc3N(Cc3cncn3C)C2=O)c1 ZINC000029128370 563075102 /nfs/dbraw/zinc/07/51/02/563075102.db2.gz TWWWCMBUIYZHRH-OAHLLOKOSA-N -1 3 426.462 -0.143 1 30 IBEFHM Cn1cnc(S(=O)(=O)[N-][C@H]2Cc3cc(C#N)cnc3N(Cc3cncn3C)C2=O)c1 ZINC000029128371 563075148 /nfs/dbraw/zinc/07/51/48/563075148.db2.gz TWWWCMBUIYZHRH-HNNXBMFYSA-N -1 3 426.462 -0.143 1 30 IBEFHM CC#CCOc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H]3OC(C)(C)O[C@@H]3[C@@H]2C(=O)N[O-])cc1 ZINC000029325398 563078018 /nfs/dbraw/zinc/07/80/18/563078018.db2.gz RFJSQAZBRWXDMS-QBPKDAKJSA-N -1 3 440.474 -0.152 1 30 IBEFHM CC#CCOc1ccc(S(=O)(=O)N2C[C@H]3OC(C)(C)O[C@H]3[C@H](O)[C@@H]2C(=O)N[O-])cc1 ZINC000029326010 563077986 /nfs/dbraw/zinc/07/79/86/563077986.db2.gz CFNLVCZTXBNJGL-QBPKDAKJSA-N -1 3 440.474 -0.152 1 30 IBEFHM C=CCN(C(C)=O)c1ccc(/C=C(\C)C(=O)N[C@H]2[C@@H](O)[C@@H]3OCO[C@@H]3[C@H](O)[C@H]2O)cc1[O-] ZINC000029336127 563078255 /nfs/dbraw/zinc/07/82/55/563078255.db2.gz ZSWJTLHVJRLLBI-ZWAWJJHXSA-N -1 3 448.472 -0.343 1 30 IBEFHM O=C1c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2O/C1=C/c1ccc([O-])c(O)c1 ZINC000033833862 560088016 /nfs/dbraw/zinc/08/80/16/560088016.db2.gz MEHCTOVFPFJFEW-ZCTYLCMHSA-N -1 3 432.381 -0.107 1 30 biogenic,in-vitro IBEFHM COc1cc(C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-])cc(OC)c1OC ZINC000045285262 563128199 /nfs/dbraw/zinc/12/81/99/563128199.db2.gz BOEKKMGYMMMJAF-JTQLQIEISA-N -1 3 428.402 -0.808 1 30 IBEFHM CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-] ZINC000045338476 563131761 /nfs/dbraw/zinc/13/17/61/563131761.db2.gz LMQOLPSUIMIYSE-RYUDHWBXSA-N -1 3 447.493 -0.208 1 30 IBEFHM CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)N[O-] ZINC000045339220 563131836 /nfs/dbraw/zinc/13/18/36/563131836.db2.gz ZFDHLFVZKFPILO-QWRGUYRKSA-N -1 3 433.466 -0.598 1 30 IBEFHM CC#CCOc1ccc(S(=O)(=O)N2CCCN(S(C)(=O)=O)C[C@H]2C(=O)N[O-])cc1 ZINC000058538661 563144057 /nfs/dbraw/zinc/14/40/57/563144057.db2.gz RXYVRCSDLULANF-INIZCTEOSA-N -1 3 445.519 -0.381 1 30 IBEFHM Nc1nc(NN=Cc2ccc(Cl)cc2[O-])nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000095582844 563188079 /nfs/dbraw/zinc/18/80/79/563188079.db2.gz KOQSWWCKKCGJTG-OUBCPRSASA-N -1 3 435.828 -0.175 1 30 IBEFHM CC#CCOc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C[C@H]2C(=O)N[O-])cc1 ZINC000253640112 581093766 /nfs/dbraw/zinc/09/37/66/581093766.db2.gz VRUQYJXYEALKCT-HNNXBMFYSA-N -1 3 431.492 -0.771 1 30 IBEFHM