smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NOC2=C([O-])N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]12 ZINC000004292718 552457031 /nfs/dbraw/zinc/45/70/31/552457031.db2.gz ZLARCTCFRSFFAA-WMZHIEFXSA-N -2 0 530.493 2.491 40 0 KEABRL Cc1ccc(S(=O)(=O)[N-]C(=O)NCC2CCN(C(=O)[N-]S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000016310161 553559739 /nfs/dbraw/zinc/55/97/39/553559739.db2.gz GNVNYYQHGKIMBH-UHFFFAOYSA-N -2 0 508.622 2.102 40 0 KEABRL O=C([N-]N1C(=O)c2ccc(-c3ccc4c(c3)C(=O)N([N-]C(=O)c3cccnc3)C4=O)cc2C1=O)c1cccnc1 ZINC000017413910 553595681 /nfs/dbraw/zinc/59/56/81/553595681.db2.gz DJARWVMFDRRERI-UHFFFAOYSA-N -2 0 532.472 2.026 40 0 KEABRL CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NOC2=C([O-])N(c3ccc(C(=O)[O-])cc3)C(=O)[C@@H]12 ZINC000018158134 553606636 /nfs/dbraw/zinc/60/66/36/553606636.db2.gz ZLARCTCFRSFFAA-CVDCTZTESA-N -2 0 530.493 2.491 40 0 KEABRL NC(N)=N[N-]S(=O)(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)[O-] ZINC000029477939 553845050 /nfs/dbraw/zinc/84/50/50/553845050.db2.gz PPUSFIIKTSRZNO-UHFFFAOYSA-N -2 0 573.843 2.111 40 0 KEABRL O=C([O-])CN(CC(=O)[O-])c1ccc(F)c(F)c1OCCOc1cc2cc(-c3ncc(C(=O)[O-])o3)oc2cc1N(CC(=O)[O-])CC(=O)[O-] ZINC000097943222 553768526 /nfs/dbraw/zinc/76/85/26/553768526.db2.gz RWZJQXPUJSJONM-UHFFFAOYSA-N -5 0 663.495 2.473 40 0 in-vitro KEABRL CC(C)c1nc(C(C)C)c(CO[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000097973404 1066441278 /nfs/dbraw/zinc/44/12/78/1066441278.db2.gz AKMUKCNIVAOAKJ-SWFHNSINSA-N -2 0 621.655 2.143 40 0 KEABRL CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NOC2=C([O-])N(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]12 ZINC000100354656 554334011 /nfs/dbraw/zinc/33/40/11/554334011.db2.gz ZLARCTCFRSFFAA-AUSIDOKSSA-N -2 0 530.493 2.491 40 0 KEABRL CCOC(=O)c1nn(-c2ccc(C)cc2)c(C)c1C(=O)C1=NOC2=C([O-])N(c3ccc(C(=O)[O-])cc3)C(=O)[C@H]12 ZINC000100354658 554334088 /nfs/dbraw/zinc/33/40/88/554334088.db2.gz ZLARCTCFRSFFAA-XXBNENTESA-N -2 0 530.493 2.491 40 0 KEABRL CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1 ZINC000100777443 554472196 /nfs/dbraw/zinc/47/21/96/554472196.db2.gz KTTREQXRGWAXJQ-YRPNKDGESA-N -2 0 519.595 2.089 40 0 KEABRL CC[C@@H](C)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)ccc1-2)C(=O)[O-] ZINC000102415424 1066441852 /nfs/dbraw/zinc/44/18/52/1066441852.db2.gz YTPYLPAKSOVREP-RZMCSOMXSA-N -2 0 566.654 2.453 40 0 KEABRL CC[C@H](C)[C@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)ccc1-2)C(=O)[O-] ZINC000102415427 1066441868 /nfs/dbraw/zinc/44/18/68/1066441868.db2.gz YTPYLPAKSOVREP-WJWAULOUSA-N -2 0 566.654 2.453 40 0 KEABRL CC[C@@H](C)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)ccc1-2)C(=O)[O-] ZINC000102415430 1066441848 /nfs/dbraw/zinc/44/18/48/1066441848.db2.gz YTPYLPAKSOVREP-DQEHQXCCSA-N -2 0 566.654 2.453 40 0 KEABRL CC[C@H](C)[C@@H](NS(=O)(=O)c1ccc2c(c1)C(=O)c1cc(S(=O)(=O)N[C@H](C(=O)[O-])[C@@H](C)CC)ccc1-2)C(=O)[O-] ZINC000102415432 1066441887 /nfs/dbraw/zinc/44/18/87/1066441887.db2.gz YTPYLPAKSOVREP-GKHNXXNSSA-N -2 0 566.654 2.453 40 0 KEABRL CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)N[C@H]3CC[C@@H](C(=O)[O-])CC3)cc2)C1=O ZINC000103543122 555439426 /nfs/dbraw/zinc/43/94/26/555439426.db2.gz MMZLACCSCMGVHL-IYARVYRRSA-N -2 0 520.608 2.139 40 0 in-vitro KEABRL NC(=O)Nc1c(I)c(C(=O)[O-])c(I)c(C(=O)[O-])c1I ZINC000103590199 555452418 /nfs/dbraw/zinc/45/24/18/555452418.db2.gz MQCXTJXJJQBMSA-UHFFFAOYSA-N -2 0 601.860 2.387 40 0 KEABRL O=C([O-])c1ccc2c(c1)OCCOCCOCCOc1ccc(C(=O)[O-])cc1OCCOCCOCCO2 ZINC000104696143 571385481 /nfs/dbraw/zinc/38/54/81/571385481.db2.gz IMFWBLWJVAXTSA-UHFFFAOYSA-N -2 0 536.530 2.378 40 0 KEABRL CC(C)c1nc(C(C)C)c(CO[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@@H]2O)c(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)[O-] ZINC000106047258 1066441842 /nfs/dbraw/zinc/44/18/42/1066441842.db2.gz AKMUKCNIVAOAKJ-WZQAQPIYSA-N -2 0 621.655 2.143 40 0 KEABRL CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-] ZINC000150470864 571509319 /nfs/dbraw/zinc/50/93/19/571509319.db2.gz DWIHCEZUWCRUES-SJORKVTESA-N -2 0 622.197 2.461 40 0 KEABRL CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-] ZINC000150470869 571509399 /nfs/dbraw/zinc/50/93/99/571509399.db2.gz DWIHCEZUWCRUES-DLBZAZTESA-N -2 0 622.197 2.461 40 0 KEABRL CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1cc(I)c([O-])c(I)c1)C(=O)[O-] ZINC000150470874 571509404 /nfs/dbraw/zinc/50/94/04/571509404.db2.gz DWIHCEZUWCRUES-IAGOWNOFSA-N -2 0 622.197 2.461 40 0 KEABRL CCOC(=O)Cc1n[n-]c(=NC(=O)Nc2ccc(C)c(NC(=O)N=c3[n-]nc(CC(=O)OCC)s3)c2)s1 ZINC000408718553 1066388680 /nfs/dbraw/zinc/38/86/80/1066388680.db2.gz XYCAFSXFEHOTHT-UHFFFAOYSA-N -2 0 548.607 2.041 40 0 KEABRL COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1O ZINC000409065049 1066401886 /nfs/dbraw/zinc/40/18/86/1066401886.db2.gz FWCCTJDNOLPBEF-UHFFFAOYSA-N -2 0 557.448 2.288 40 0 KEABRL COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Br)c1OCC(=O)[O-] ZINC000409073399 1066401770 /nfs/dbraw/zinc/40/17/70/1066401770.db2.gz YOTVPPAZUFIZBW-UHFFFAOYSA-N -3 0 615.484 2.046 40 0 KEABRL COC(=O)COc1c(Br)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OC ZINC000409074991 1066401920 /nfs/dbraw/zinc/40/19/20/1066401920.db2.gz WFRBGQGAAPFRJM-UHFFFAOYSA-N -2 0 629.511 2.134 40 0 KEABRL CCOC(=O)COc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OC ZINC000409090525 1066212440 /nfs/dbraw/zinc/21/24/40/1066212440.db2.gz QZMHPIPGIJBUIQ-UHFFFAOYSA-N -2 0 599.087 2.415 40 0 KEABRL COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1OC ZINC000409095026 1066402419 /nfs/dbraw/zinc/40/24/19/1066402419.db2.gz GZEAUKWQXZCWAH-UHFFFAOYSA-N -2 0 527.024 2.482 40 0 KEABRL COC(=O)COc1c(Cl)cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc1OC ZINC000409096528 1066402245 /nfs/dbraw/zinc/40/22/45/1066402245.db2.gz LHELVAGPJIINQS-UHFFFAOYSA-N -2 0 585.060 2.025 40 0 KEABRL COc1cc(C(c2c([O-])n(C)c(=S)n(C)c2=O)c2c([O-])n(C)c(=S)n(C)c2=O)cc(Cl)c1O ZINC000409107496 1066403394 /nfs/dbraw/zinc/40/33/94/1066403394.db2.gz WGYMLJZJWLNJKM-UHFFFAOYSA-N -2 0 512.997 2.179 40 0 KEABRL O=C([O-])COc1c(I)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1I ZINC000409128873 1066403898 /nfs/dbraw/zinc/40/38/98/1066403898.db2.gz LDHFFRSLINGYNR-YCRREMRBSA-N -2 0 589.101 2.480 40 0 KEABRL CCOc1cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc(I)c1OCC(=O)[O-] ZINC000409132013 1066204651 /nfs/dbraw/zinc/20/46/51/1066204651.db2.gz OEERNXAVOHHKCV-VZUCSPMQSA-N -2 0 507.258 2.274 40 0 KEABRL Cc1oc(C)c(C(=O)Nc2ccc(NC(=O)C(=O)[O-])cc2)c1C(=O)Nc1ccc(NC(=O)C(=O)[O-])cc1 ZINC000409198491 1066409739 /nfs/dbraw/zinc/40/97/39/1066409739.db2.gz BHJOZMBPIJMDLM-UHFFFAOYSA-N -2 0 508.443 2.447 40 0 KEABRL CO[C@H]1CCCN(C(=O)[C@H](CC(=O)[O-])NC(=O)[C@@H](CC(C)C)N(C)C(=O)c2ccccc2-c2ccccc2)[C@H]1CCC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000585293492 1066228589 /nfs/dbraw/zinc/22/85/89/1066228589.db2.gz IFACKYGZINGATD-MYSYHGOYSA-N -2 0 723.824 2.031 40 0 KEABRL CO[C@H]1CCCN(C(=O)[C@H](CCC(=O)[O-])NC(=O)[C@@H](CC(C)C)N(C)C(=O)Cc2ccccc2OCc2ccccc2)[C@H]1CCC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000585294629 1066228700 /nfs/dbraw/zinc/22/87/00/1066228700.db2.gz SOHARODCDLPTKO-RFVUIIHBSA-N -2 0 781.904 2.262 40 0 KEABRL