smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(F)cc(C(=O)[O-])c1NS(=O)(=O)c1cc(Cl)sc1Cl ZINC000063878986 823704869 /nfs/dbraw/zinc/70/48/69/823704869.db2.gz IKIIZQKKRDFRRM-UHFFFAOYSA-N -1 2 384.237 4.001 20 0 GIADLM Cc1cc(S(=O)(=O)Nc2ccc(OC3CCCC3)c(F)c2)sc1C(=O)[O-] ZINC000460835252 823525386 /nfs/dbraw/zinc/52/53/86/823525386.db2.gz YVYNJSAZVQYYNK-UHFFFAOYSA-N -1 2 399.465 4.016 20 0 GIADLM O=C([O-])c1csc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)c1 ZINC000013299963 818209394 /nfs/dbraw/zinc/20/93/94/818209394.db2.gz AGTYRAAIDMICLG-UHFFFAOYSA-N -1 2 375.427 4.039 20 0 GIADLM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1ccccc1Nc1ccc(C)cc1 ZINC000462082158 823822713 /nfs/dbraw/zinc/82/27/13/823822713.db2.gz WKXQZAICUMLBIN-UHFFFAOYSA-N -1 2 386.429 4.139 20 0 GIADLM Cc1[nH+]cn(-c2ccc(NS(=O)(=O)c3cccc4ccccc43)cc2)c1C ZINC000461220579 823600696 /nfs/dbraw/zinc/60/06/96/823600696.db2.gz SZCQLMWJZMMXRD-UHFFFAOYSA-N -1 2 377.469 4.443 20 0 GIADLM CSc1ccc(Cl)cc1NS(=O)(=O)c1cc(C(=O)[O-])ccc1Cl ZINC000064374948 823803746 /nfs/dbraw/zinc/80/37/46/823803746.db2.gz NAVHFNAROHDJJB-UHFFFAOYSA-N -1 2 392.285 4.214 20 0 GIADLM O=S(=O)(Nc1cc(Cl)c([O-])c(Cl)c1)c1c[nH]c2cccc(F)c21 ZINC000185283966 822759524 /nfs/dbraw/zinc/75/95/24/822759524.db2.gz MAXABTLRXSGTGU-UHFFFAOYSA-N -1 2 375.208 4.120 20 0 GIADLM C[C@H](Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)C(=O)[O-] ZINC000184657878 822671851 /nfs/dbraw/zinc/67/18/51/822671851.db2.gz OYTGMLQYTHKLNB-SNVBAGLBSA-N -1 2 388.272 4.057 20 0 GIADLM COc1cc(F)c([C@@H](C)[NH2+]Cc2cccc(O)c2Br)cc1OC ZINC000459421336 823188902 /nfs/dbraw/zinc/18/89/02/823188902.db2.gz YSKQTYYBALITRK-SNVBAGLBSA-N -1 2 384.245 4.162 20 0 GIADLM Cc1cc(S(=O)(=O)Nc2ccccc2Cc2ccccc2)sc1C(=O)[O-] ZINC000058190709 823368364 /nfs/dbraw/zinc/36/83/64/823368364.db2.gz WJQLZRMSXKBPTE-UHFFFAOYSA-N -1 2 387.482 4.146 20 0 GIADLM COc1cc(F)c([C@H](C)[NH2+]Cc2cccc(O)c2Br)cc1OC ZINC000459421334 823188864 /nfs/dbraw/zinc/18/88/64/823188864.db2.gz YSKQTYYBALITRK-JTQLQIEISA-N -1 2 384.245 4.162 20 0 GIADLM CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2cccc(C(=O)[O-])c2)C1 ZINC000126294167 823832350 /nfs/dbraw/zinc/83/23/50/823832350.db2.gz YRQYGRYFZRPDLT-WJDWOHSUSA-N -1 2 388.423 4.007 20 0 GIADLM CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2cccc(C(=O)[O-])c2)C1 ZINC000126294167 823832360 /nfs/dbraw/zinc/83/23/60/823832360.db2.gz YRQYGRYFZRPDLT-WJDWOHSUSA-N -1 2 388.423 4.007 20 0 GIADLM CC(=O)c1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)c([O-])c(Cl)c2)c1 ZINC000184536385 822653182 /nfs/dbraw/zinc/65/31/82/822653182.db2.gz JONAOTMHWFTPIZ-UHFFFAOYSA-N -1 2 394.663 4.356 20 0 GIADLM O=C([O-])c1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1Cl ZINC000057177901 823259806 /nfs/dbraw/zinc/25/98/06/823259806.db2.gz JBLQSTWZPBASED-UHFFFAOYSA-N -1 2 380.636 4.146 20 0 GIADLM CSc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000013278868 818208430 /nfs/dbraw/zinc/20/84/30/818208430.db2.gz KDMWMFXMRFMBRV-UHFFFAOYSA-N -1 2 392.285 4.214 20 0 GIADLM N#Cc1ccc(S(=O)(=O)Nc2cc(Cl)c([O-])c(Cl)c2)c(Cl)c1 ZINC000181119312 821645068 /nfs/dbraw/zinc/64/50/68/821645068.db2.gz ZACFKSSNHGPGNS-UHFFFAOYSA-N -1 2 377.636 4.025 20 0 GIADLM CSc1cc(C(=O)[O-])ccc1NS(=O)(=O)c1c(Cl)cccc1Cl ZINC000013278901 818208992 /nfs/dbraw/zinc/20/89/92/818208992.db2.gz IJROACMJZJXAMW-UHFFFAOYSA-N -1 2 392.285 4.214 20 0 GIADLM Cc1oc(C(=O)[O-])cc1S(=O)(=O)Nc1c(C)cc(Cl)c2ccccc21 ZINC000462352038 823936515 /nfs/dbraw/zinc/93/65/15/823936515.db2.gz KNCCOTBLAZLUAM-UHFFFAOYSA-N -1 2 379.821 4.202 20 0 GIADLM Cc1cc(S(=O)(=O)Nc2ccc(CCC(F)(F)F)cc2)sc1C(=O)[O-] ZINC000175775525 823037331 /nfs/dbraw/zinc/03/73/31/823037331.db2.gz GJUYDHOGUAXDNL-UHFFFAOYSA-N -1 2 393.408 4.050 20 0 GIADLM Cc1cc(S(=O)(=O)Nc2ccc(Oc3ccccc3)cc2)sc1C(=O)[O-] ZINC000058518875 823402957 /nfs/dbraw/zinc/40/29/57/823402957.db2.gz GOFDVOMBWOFDEE-UHFFFAOYSA-N -1 2 389.454 4.348 20 0 GIADLM C[C@H](CC(=O)[O-])c1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000181772894 821987113 /nfs/dbraw/zinc/98/71/13/821987113.db2.gz LWTJMZHHTXFQMQ-SNVBAGLBSA-N -1 2 388.272 4.372 20 0 GIADLM C[C@@H](CC(=O)[O-])c1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1 ZINC000181772874 821987250 /nfs/dbraw/zinc/98/72/50/821987250.db2.gz LWTJMZHHTXFQMQ-JTQLQIEISA-N -1 2 388.272 4.372 20 0 GIADLM COc1ccc(Cl)c(S(=O)(=O)Nc2cc(Cl)c([O-])c(Cl)c2)c1 ZINC000184537284 822653346 /nfs/dbraw/zinc/65/33/46/822653346.db2.gz DIGKLCDACLBBSP-UHFFFAOYSA-N -1 2 382.652 4.162 20 0 GIADLM O=C([O-])c1cc(Cl)ccc1NS(=O)(=O)c1c(Cl)cccc1Cl ZINC000013263467 818208319 /nfs/dbraw/zinc/20/83/19/818208319.db2.gz BYQVDWNVYRXKLO-UHFFFAOYSA-N -1 2 380.636 4.146 20 0 GIADLM O=C([O-])c1ccc(Cl)c(S(=O)(=O)Nc2ccc(Cl)c3cccnc23)c1 ZINC000042676845 821323798 /nfs/dbraw/zinc/32/37/98/821323798.db2.gz SFXDJVRKMSRHAE-UHFFFAOYSA-N -1 2 397.239 4.041 20 0 GIADLM O=C([O-])c1cc(S(=O)(=O)Nc2cccc(C(F)F)c2)c(F)c(Cl)c1F ZINC000183041706 822416261 /nfs/dbraw/zinc/41/62/61/822416261.db2.gz WYVSZMTVHSHWAR-UHFFFAOYSA-N -1 2 397.733 4.055 20 0 GIADLM O=C([O-])c1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1Cl ZINC000048807578 822683950 /nfs/dbraw/zinc/68/39/50/822683950.db2.gz MCVJMUVFLAPSPU-UHFFFAOYSA-N -1 2 386.665 4.207 20 0 GIADLM C[C@@H](Cc1ccc(NS(=O)(=O)c2c(Cl)cccc2Cl)cc1)C(=O)[O-] ZINC000184657860 822671830 /nfs/dbraw/zinc/67/18/30/822671830.db2.gz OYTGMLQYTHKLNB-JTQLQIEISA-N -1 2 388.272 4.057 20 0 GIADLM O=S(=O)(Nc1cc(Cl)c([O-])c(Cl)c1)c1ccccc1OC(F)F ZINC000184530875 822651923 /nfs/dbraw/zinc/65/19/23/822651923.db2.gz JPSYNMVDPRODST-UHFFFAOYSA-N -1 2 384.187 4.101 20 0 GIADLM O=C([O-])c1c(F)cccc1NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl ZINC000060707135 823553548 /nfs/dbraw/zinc/55/35/48/823553548.db2.gz HLNZQCMDUUFDRQ-UHFFFAOYSA-N -1 2 398.626 4.285 20 0 GIADLM O=C([O-])c1cc(S(=O)(=O)Nc2cccc3cccnc32)c(Cl)cc1Cl ZINC000013030406 818201290 /nfs/dbraw/zinc/20/12/90/818201290.db2.gz KFKOOXDUHFCRLR-UHFFFAOYSA-N -1 2 397.239 4.041 20 0 GIADLM Cc1cc(S(=O)(=O)Nc2ccc3c(c2)Cc2ccccc2-3)sc1C(=O)[O-] ZINC000058518823 823402775 /nfs/dbraw/zinc/40/27/75/823402775.db2.gz UGOGRBMVWIIREE-UHFFFAOYSA-N -1 2 385.466 4.127 20 0 GIADLM O=C([O-])c1cc(NS(=O)(=O)c2c(Cl)cccc2Cl)ccc1Cl ZINC000047318115 822564636 /nfs/dbraw/zinc/56/46/36/822564636.db2.gz SUFHCRGOHIQYHV-UHFFFAOYSA-N -1 2 380.636 4.146 20 0 GIADLM