smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC3CC[NH+](C)CC3)ccc2C)cc1 ZINC000216940509 557164223 /nfs/dbraw/zinc/16/42/23/557164223.db2.gz NJTFUBFXGFBDDM-UHFFFAOYSA-N 1 0 429.586 3.566 40 70 IHIBRO C[NH+]1CCC(CCNC(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2Cl)CC1 ZINC000217021757 557167285 /nfs/dbraw/zinc/16/72/85/557167285.db2.gz LENXHSINDNPJMO-UHFFFAOYSA-N 1 0 435.977 3.603 40 70 IHIBRO C[NH+]1CCC(Oc2ccc(NS(=O)(=O)c3ccc(Br)cc3)cc2)CC1 ZINC000216941211 557164370 /nfs/dbraw/zinc/16/43/70/557164370.db2.gz LMJOVNHJJHJBOJ-UHFFFAOYSA-N 1 0 425.348 3.723 40 70 IHIBRO C[NH+]1CCC(CCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2Cl)CC1 ZINC000217021998 557167360 /nfs/dbraw/zinc/16/73/60/557167360.db2.gz CLTMXWIIHFKOHQ-UHFFFAOYSA-N 1 0 435.977 3.603 40 70 IHIBRO Cc1ccc(S(=O)(=O)N(CC(=O)NC2CC[NH+](C)CC2)c2ccc(C(C)C)cc2)cc1 ZINC000216933605 557163202 /nfs/dbraw/zinc/16/32/02/557163202.db2.gz DVKRRZSKWUNWLC-UHFFFAOYSA-N 1 0 443.613 3.524 40 70 IHIBRO COc1ccc(-c2noc(CNC(=O)c3ccc(C[NH+]4CCCCC4)cc3)n2)c(OC)c1 ZINC000218612903 557210091 /nfs/dbraw/zinc/21/00/91/557210091.db2.gz VFASPOGSBCCUJK-UHFFFAOYSA-N 1 0 436.512 3.670 40 70 IHIBRO C[NH+]1CCC(Oc2ccc(CNS(=O)(=O)c3cc(Cl)ccc3Cl)cc2)CC1 ZINC000216941776 557164380 /nfs/dbraw/zinc/16/43/80/557164380.db2.gz CLGISGWCFHWESV-UHFFFAOYSA-N 1 0 429.369 3.945 40 70 IHIBRO C[NH+]1CCC(Oc2ccc(CNC(=O)COc3ccc(Br)cc3)cc2)CC1 ZINC000216950295 557165443 /nfs/dbraw/zinc/16/54/43/557165443.db2.gz FMIPZGKZHFFWEY-UHFFFAOYSA-N 1 0 433.346 3.617 40 70 IHIBRO Cc1cc(OCC(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)ccc1Br ZINC000216950417 557165327 /nfs/dbraw/zinc/16/53/27/557165327.db2.gz NMKCTHHLRPJTHZ-UHFFFAOYSA-N 1 0 447.373 3.926 40 70 IHIBRO COc1ccc(S(=O)(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)cc1C(C)C ZINC000217036373 557167153 /nfs/dbraw/zinc/16/71/53/557167153.db2.gz GTUBVWXWJGVVOU-UHFFFAOYSA-N 1 0 432.586 3.770 40 70 IHIBRO Cc1cc(C)cc(NS(=O)(=O)c2cc(C(=O)NCCC3CC[NH+](C)CC3)ccc2C)c1 ZINC000216940660 557164294 /nfs/dbraw/zinc/16/42/94/557164294.db2.gz QKQLWKVYRDHYIB-UHFFFAOYSA-N 1 0 443.613 3.874 40 70 IHIBRO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCCC3CC[NH+](C)CC3)ccc2C)cc1 ZINC000216944566 557164570 /nfs/dbraw/zinc/16/45/70/557164570.db2.gz RQNILRNLGALOSA-UHFFFAOYSA-N 1 0 429.586 3.566 40 70 IHIBRO Cc1ccccc1NS(=O)(=O)c1cc(C(=O)NCCC2CC[NH+](C)CC2)ccc1C ZINC000216940445 557164329 /nfs/dbraw/zinc/16/43/29/557164329.db2.gz MCVNASHZUULSMX-UHFFFAOYSA-N 1 0 429.586 3.566 40 70 IHIBRO C[NH+]1CCC(CCNC(=O)c2ccc(NS(=O)(=O)c3ccccc3)c(Cl)c2)CC1 ZINC000217022347 557167192 /nfs/dbraw/zinc/16/71/92/557167192.db2.gz FXZVQGSECREXPR-UHFFFAOYSA-N 1 0 435.977 3.603 40 70 IHIBRO O=C(C1C[NH+](C(c2ccccc2)c2ccccc2)C1)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000218094850 557177272 /nfs/dbraw/zinc/17/72/72/557177272.db2.gz LVCDEWBPDNDHIO-NZQKXSOJSA-N 1 0 439.559 3.515 40 70 IHIBRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC3CC[NH+](C)CC3)ccc2C)cc1C ZINC000216940612 557164265 /nfs/dbraw/zinc/16/42/65/557164265.db2.gz WRGDKTVPGVSFED-UHFFFAOYSA-N 1 0 443.613 3.874 40 70 IHIBRO C[NH+]1CCC(NC(=O)c2ccc([C@@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 ZINC000216945486 557165131 /nfs/dbraw/zinc/16/51/31/557165131.db2.gz KKUYITKITHHNOV-QHCPKHFHSA-N 1 0 444.000 3.938 40 70 IHIBRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC3CC[NH+](C)CC3)ccc2C)c1C ZINC000216940562 557164363 /nfs/dbraw/zinc/16/43/63/557164363.db2.gz GSGZZSTVBRODAS-UHFFFAOYSA-N 1 0 443.613 3.874 40 70 IHIBRO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCCC3CC[NH+](C)CC3)cc2C)cc1 ZINC000216944773 557164691 /nfs/dbraw/zinc/16/46/91/557164691.db2.gz YWIVTFGUGOHDKI-UHFFFAOYSA-N 1 0 429.586 3.566 40 70 IHIBRO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCCC3CC[NH+](C)CC3)ccc2C)c1 ZINC000216940482 557164367 /nfs/dbraw/zinc/16/43/67/557164367.db2.gz NFVLUWIYTGTYAR-UHFFFAOYSA-N 1 0 429.586 3.566 40 70 IHIBRO C[NH+]1CCC(Oc2ccc(NS(=O)(=O)Cc3ccc(Br)cc3)cc2)CC1 ZINC000216948965 557165029 /nfs/dbraw/zinc/16/50/29/557165029.db2.gz BCACGMXWQUYOSU-UHFFFAOYSA-N 1 0 439.375 3.864 40 70 IHIBRO C[NH+]1CCC(Oc2ccc(CNS(=O)(=O)Cc3c(F)cccc3Cl)cc2)CC1 ZINC000216948667 557165156 /nfs/dbraw/zinc/16/51/56/557165156.db2.gz OQSJYGCUZWGMSU-UHFFFAOYSA-N 1 0 426.941 3.572 40 70 IHIBRO COc1ccc(/C=C/C(=O)NCc2ccc(OC3CC[NH+](C)CC3)cc2)c(OC)c1OC ZINC000216931458 557162409 /nfs/dbraw/zinc/16/24/09/557162409.db2.gz DNTQZKXWKNOVFP-XYOKQWHBSA-N 1 0 440.540 3.515 40 70 IHIBRO COc1ccc(/C=C/C(=O)Nc2ccc(OC3CC[NH+](C)CC3)cc2)c(OC)c1OC ZINC000216931428 557162482 /nfs/dbraw/zinc/16/24/82/557162482.db2.gz MSQSDSBYNBDYDB-WUXMJOGZSA-N 1 0 426.513 3.837 40 70 IHIBRO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCCC3CC[NH+](C)CC3)c2C)cc1 ZINC000216944346 557164612 /nfs/dbraw/zinc/16/46/12/557164612.db2.gz MGHMDEKWTQXHMZ-UHFFFAOYSA-N 1 0 429.586 3.566 40 70 IHIBRO C[NH+]1CCC(NC(=O)c2ccc([C@H]3SCC(=O)N3Cc3ccc(Cl)cc3)cc2)CC1 ZINC000216945505 557165145 /nfs/dbraw/zinc/16/51/45/557165145.db2.gz KKUYITKITHHNOV-HSZRJFAPSA-N 1 0 444.000 3.938 40 70 IHIBRO Cc1cc(OCC(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc(C)c1Br ZINC000216950517 557165397 /nfs/dbraw/zinc/16/53/97/557165397.db2.gz GRIAUSOLBMVAOE-UHFFFAOYSA-N 1 0 432.362 3.835 40 70 IHIBRO COc1ccc(-c2noc(CN(C)C(=O)c3ccc(C[NH+]4CCCC4)cc3)n2)c(OC)c1 ZINC000218611614 557210051 /nfs/dbraw/zinc/21/00/51/557210051.db2.gz ORYHFWPHZGFMNI-UHFFFAOYSA-N 1 0 436.512 3.622 40 70 IHIBRO Cc1ccc(C)c(NS(=O)(=O)c2cc(C(=O)NCCC3CC[NH+](C)CC3)ccc2C)c1 ZINC000216940712 557164253 /nfs/dbraw/zinc/16/42/53/557164253.db2.gz NQOKNMCFQVSQMU-UHFFFAOYSA-N 1 0 443.613 3.874 40 70 IHIBRO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCCC3CC[NH+](C)CC3)ccc2C)c(C)c1 ZINC000216941001 557164347 /nfs/dbraw/zinc/16/43/47/557164347.db2.gz SGEWLUSIYAHWHP-UHFFFAOYSA-N 1 0 443.613 3.874 40 70 IHIBRO