smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCc1cccc[n+]1C(C(=O)c1ccc(C)c([N+](=O)[O-])c1)C(=S)Nc1ccc2c(c1)OC(F)(F)O2 ZINC000920397349 1071203799 /nfs/dbraw/zinc/20/37/99/1071203799.db2.gz TWZHDFCLXQXDQM-UHFFFAOYSA-O 1 0 500.503 5.398 20 5 KKBDRO CCc1cc[n+](C(C(=O)c2ccc(C)c([N+](=O)[O-])c2)C(=S)Nc2ccc3c(c2)OC(F)(F)O3)cc1 ZINC000920394291 1071203428 /nfs/dbraw/zinc/20/34/28/1071203428.db2.gz MCYFDNIQDRCUAT-UHFFFAOYSA-O 1 0 500.503 5.398 20 5 KKBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(O[C@@H]4CCCc5c(C)ccc(C)c54)c(OC)cc3C[N@+]1(C)CC2 ZINC001231121443 1072916781 /nfs/dbraw/zinc/91/67/81/1072916781.db2.gz BOCLJRYEJGBEQE-WSIWKNRFSA-O 1 0 500.659 6.283 20 5 KKBDRO O=C(c1ccc([N+](=O)[O-])cc1)C(C(=S)Nc1ccccc1C(F)(F)F)[n+]1ccc2c(c1)CCCC2 ZINC000916202360 1071193372 /nfs/dbraw/zinc/19/33/72/1071193372.db2.gz XXIASGUHLBYQKK-UHFFFAOYSA-O 1 0 500.522 6.103 20 5 KKBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(O[C@@H](c4ccccc4)C(F)(F)F)c(OC)cc3C[N@@+]1(C)CC2 ZINC001231127858 1072917159 /nfs/dbraw/zinc/91/71/59/1072917159.db2.gz MQQIFMNEXHSUJS-NMWHOOHTSA-O 1 0 500.537 5.892 20 5 KKBDRO CCCc1cc[n+](C(C(=O)c2ccc([N+](=O)[O-])cc2)C(=S)Nc2ccc3c(c2)OC(F)(F)O3)cc1 ZINC000920396235 1071204131 /nfs/dbraw/zinc/20/41/31/1071204131.db2.gz CUVCAAHASYYXBW-UHFFFAOYSA-O 1 0 500.503 5.480 20 5 KKBDRO COc1cc2c3c(c1O)-c1c(ccc(OC)c1O[C@H]1CCCc4c(C)ccc(C)c41)C[C@@H]3[N+](C)(C)CC2 ZINC001229184457 1072915683 /nfs/dbraw/zinc/91/56/83/1072915683.db2.gz XRRNFULKWDQMNR-ZEQRLZLVSA-O 1 0 500.659 6.379 20 5 KKBDRO CCn1cc(NC(=S)C(C(=O)c2ccc(C)c([N+](=O)[O-])c2)[n+]2ccc(Cc3ccccc3)cc2)cn1 ZINC000726180208 1072907105 /nfs/dbraw/zinc/90/71/05/1072907105.db2.gz XVQWOMCSDHPATN-UHFFFAOYSA-O 1 0 500.604 5.321 20 5 KKBDRO COc1cc2c3c(c1O)-c1c(ccc(OC)c1O[C@@H]1CCCc4c(C)ccc(C)c41)C[C@@H]3[N+](C)(C)CC2 ZINC001229184397 1072915589 /nfs/dbraw/zinc/91/55/89/1072915589.db2.gz XRRNFULKWDQMNR-BJKOFHAPSA-O 1 0 500.659 6.379 20 5 KKBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(O[C@H](c4ccccc4)C(F)(F)F)c(OC)cc3C[N@+]1(C)CC2 ZINC001231124713 1072917288 /nfs/dbraw/zinc/91/72/88/1072917288.db2.gz MQQIFMNEXHSUJS-RDANPGJMSA-O 1 0 500.537 5.892 20 5 KKBDRO O=C(c1cccc([N+](=O)[O-])c1)C(C(=S)Nc1ccccc1C(F)(F)F)[n+]1ccc2c(c1)CCCC2 ZINC000916202116 1071193301 /nfs/dbraw/zinc/19/33/01/1071193301.db2.gz AVMOVIRLCKMUHM-UHFFFAOYSA-O 1 0 500.522 6.103 20 5 KKBDRO COc1cc2c3c(c1O)-c1c(ccc(OC)c1O[C@H](c1ccccc1)C(F)(F)F)C[C@@H]3[N+](C)(C)CC2 ZINC001229183611 1072915604 /nfs/dbraw/zinc/91/56/04/1072915604.db2.gz LHUMETKXCGMXHQ-UZTOHYMASA-O 1 0 500.537 5.989 20 5 KKBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(O[C@H]4CCCc5c(C)ccc(C)c54)c(OC)cc3C[N@+]1(C)CC2 ZINC001231121440 1072916803 /nfs/dbraw/zinc/91/68/03/1072916803.db2.gz BOCLJRYEJGBEQE-QUSZHGRCSA-O 1 0 500.659 6.283 20 5 KKBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(O[C@@H](c4ccccc4)C(F)(F)F)c(OC)cc3C[N@+]1(C)CC2 ZINC001231127859 1072917310 /nfs/dbraw/zinc/91/73/10/1072917310.db2.gz MQQIFMNEXHSUJS-WIZSIZJLSA-O 1 0 500.537 5.892 20 5 KKBDRO O=C(c1cccc([N+](=O)[O-])c1)C(C(=S)Nc1cccc(C(F)(F)F)c1)[n+]1ccc2c(c1)CCCC2 ZINC000916202241 1071193380 /nfs/dbraw/zinc/19/33/80/1071193380.db2.gz ORJCUPHCBIWQLD-UHFFFAOYSA-O 1 0 500.522 6.103 20 5 KKBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(O[C@@H]4CCCc5c(C)ccc(C)c54)c(OC)cc3C[N@@+]1(C)CC2 ZINC001231121373 1072916787 /nfs/dbraw/zinc/91/67/87/1072916787.db2.gz BOCLJRYEJGBEQE-HKKPDYOYSA-O 1 0 500.659 6.283 20 5 KKBDRO COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000040454370 1073210623 /nfs/dbraw/zinc/21/06/23/1073210623.db2.gz OTTHUQAYARCXLP-KXQOOQHDSA-N 1 0 686.809 6.700 20 5 in-man KKBDRO Cc1ccc(F)c(NC(=S)C(C(=O)c2cccc([N+](=O)[O-])c2)[n+]2ccc(Cc3ccccc3)cc2)c1 ZINC000744115211 1071289026 /nfs/dbraw/zinc/28/90/26/1071289026.db2.gz GUQGOPOCQCZOHS-UHFFFAOYSA-O 1 0 500.575 6.244 20 5 KKBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(O[C@H]4CCCC[C@@H]4c4ccccc4)c(OC)cc3C[N@+]1(C)CC2 ZINC001231122743 1072916821 /nfs/dbraw/zinc/91/68/21/1072916821.db2.gz FNEUKRKPFJSJDW-ZQGHALGTSA-O 1 0 500.659 6.315 20 5 KKBDRO COC(=O)C1=C(C)NC(C)=C(C(=O)OCCc2ccc(N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)cc2)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000040454366 1073210552 /nfs/dbraw/zinc/21/05/52/1073210552.db2.gz OTTHUQAYARCXLP-LHEWISCISA-N 1 0 686.809 6.700 20 5 in-man KKBDRO O=C(c1ccc([N+](=O)[O-])cc1)C(C(=S)Nc1cccc(C(F)(F)F)c1)[n+]1ccc2c(c1)CCCC2 ZINC000916202140 1071193296 /nfs/dbraw/zinc/19/32/96/1071193296.db2.gz FBUXVNUVWDTGIV-UHFFFAOYSA-O 1 0 500.522 6.103 20 5 KKBDRO COc1ccc2c(c1O[C@H]1CCCC[C@@H]1c1ccccc1)-c1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC001229182257 1072915482 /nfs/dbraw/zinc/91/54/82/1072915482.db2.gz AHMYSNGREYZCOZ-DSITVLBTSA-O 1 0 500.659 6.411 20 5 KKBDRO CCCc1cc[n+](C(C(=O)c2cccc([N+](=O)[O-])c2)C(=S)Nc2ccc3c(c2)OC(F)(F)O3)cc1 ZINC000920396196 1071203927 /nfs/dbraw/zinc/20/39/27/1071203927.db2.gz BYDLEUIDEYSIQR-UHFFFAOYSA-O 1 0 500.503 5.480 20 5 KKBDRO Cc1ccc(F)c(NC(=S)C(C(=O)c2ccc([N+](=O)[O-])cc2)[n+]2ccc(Cc3ccccc3)cc2)c1 ZINC000744115207 1071288943 /nfs/dbraw/zinc/28/89/43/1071288943.db2.gz GRSRWVDRNWHNGY-UHFFFAOYSA-O 1 0 500.575 6.244 20 5 KKBDRO COc1cc2c3c(c1O)-c1c(ccc(OC)c1O[C@@H](c1ccccc1)C(F)(F)F)C[C@@H]3[N+](C)(C)CC2 ZINC001229183610 1072915459 /nfs/dbraw/zinc/91/54/59/1072915459.db2.gz LHUMETKXCGMXHQ-PPHZAIPVSA-O 1 0 500.537 5.989 20 5 KKBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(O[C@H]4CCCC[C@@H]4c4ccccc4)c(OC)cc3C[N@@+]1(C)CC2 ZINC001231122742 1072916620 /nfs/dbraw/zinc/91/66/20/1072916620.db2.gz FNEUKRKPFJSJDW-WCOHXKSZSA-O 1 0 500.659 6.315 20 5 KKBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(O[C@H](c4ccccc4)C(F)(F)F)c(OC)cc3C[N@@+]1(C)CC2 ZINC001231124709 1072916677 /nfs/dbraw/zinc/91/66/77/1072916677.db2.gz MQQIFMNEXHSUJS-HKQDSUEQSA-O 1 0 500.537 5.892 20 5 KKBDRO COc1cc2c(cc1O)[C@@H]1Cc3cc(O[C@H]4CCCc5c(C)ccc(C)c54)c(OC)cc3C[N@@+]1(C)CC2 ZINC001231121438 1072916596 /nfs/dbraw/zinc/91/65/96/1072916596.db2.gz BOCLJRYEJGBEQE-KZUOFUCBSA-O 1 0 500.659 6.283 20 5 KKBDRO