smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCc1c(O)c2c(cc1C(=O)[O-])C(=O)c1cccc([O-])c1C2=O ZINC000031160111 284104518 /nfs/dbraw/zinc/10/45/18/284104518.db2.gz GBEKAVKMYUMWQR-UHFFFAOYSA-N -2 3 326.304 2.524 10 10 EFCEHL CC(=O)c1cc([O-])ccc1[N-]S(=O)(=O)c1cccc2ncccc21 ZINC000766046997 577101342 /nfs/dbraw/zinc/10/13/42/577101342.db2.gz AEKMXIUYCPAHTN-UHFFFAOYSA-N -2 3 342.376 2.944 10 10 EFCEHL CC[C@@H](NCc1c([O-])ccc(Cl)c1F)c1nc(C(=O)[O-])c[nH]1 ZINC000904065461 1324862820 /nfs/dbraw/zinc/86/28/20/1324862820.db2.gz ROAGSPGCJTXFCE-SECBINFHSA-N -2 3 327.743 2.847 10 10 EFCEHL Cc1ccc(C(=O)Nc2ccc(-n3ccc(=O)[n-]3)cc2)c([O-])c1O ZINC001642632472 1101228618 /nfs/dbraw/zinc/22/86/18/1101228618.db2.gz ZZJFOOUKAOPZFC-UHFFFAOYSA-N -2 3 325.324 2.550 10 10 EFCEHL CC(=O)Nc1cc([N-]S(=O)(=O)c2ccc(C)cc2C)ccc1[O-] ZINC000032913759 472478912 /nfs/dbraw/zinc/47/89/12/472478912.db2.gz PANVVYYLNAKCJT-UHFFFAOYSA-N -2 3 334.397 2.768 10 10 EFCEHL Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc(O)c(C(=O)[O-])c1 ZINC000314228312 719325398 /nfs/dbraw/zinc/32/53/98/719325398.db2.gz GEWJJPZJLAOJDL-UHFFFAOYSA-N -2 3 341.772 2.853 10 10 EFCEHL O=C(NCc1c([O-])cccc1F)c1ccc(Br)c([O-])c1 ZINC001651240188 1093543497 /nfs/dbraw/zinc/54/34/97/1093543497.db2.gz SOBIJPWJSJVFGD-UHFFFAOYSA-N -2 3 340.148 2.929 10 10 EFCEHL COc1ccc(-c2oc3cc([O-])c(O)c([O-])c3c(=O)c2OC)cc1 ZINC000004716507 210257916 /nfs/dbraw/zinc/25/79/16/210257916.db2.gz JQRLBMPXYSUXBB-UHFFFAOYSA-N -2 3 330.292 2.594 10 10 EFCEHL O=S(=O)([N-]c1ccc([O-])cc1F)c1ccc(C(F)(F)F)nc1 ZINC000758168641 575861668 /nfs/dbraw/zinc/86/16/68/575861668.db2.gz DWNDPNVFFFQULY-UHFFFAOYSA-N -2 3 336.266 2.746 10 10 EFCEHL O=C([O-])CCN1C(=O)/C(=C/c2cc(Cl)ccc2[O-])SC1=S ZINC000035169084 213011976 /nfs/dbraw/zinc/01/19/76/213011976.db2.gz JFYNUGXLIIEGRK-POHAHGRESA-N -2 3 343.813 2.722 10 10 EFCEHL COc1ccc(-c2cc(=O)c3c([O-])cc([O-])c(O)c3o2)cc1OC ZINC000206815993 241051623 /nfs/dbraw/zinc/05/16/23/241051623.db2.gz YTPDDNWJLVAQMK-UHFFFAOYSA-N -2 3 330.292 2.594 10 10 EFCEHL CSc1ccc(S(=O)(=O)[N-]c2ccc([O-])c([N+](=O)[O-])c2)cc1 ZINC000775286549 1291826828 /nfs/dbraw/zinc/82/68/28/1291826828.db2.gz WSEDTIQAAFXTRP-UHFFFAOYSA-N -2 3 340.382 2.823 10 10 EFCEHL CC[C@H](NCc1c([O-])ccc(Cl)c1F)c1nc(C(=O)[O-])c[nH]1 ZINC000904065462 1324863114 /nfs/dbraw/zinc/86/31/14/1324863114.db2.gz ROAGSPGCJTXFCE-VIFPVBQESA-N -2 3 327.743 2.847 10 10 EFCEHL Cc1ccc(S(=O)(=O)[N-]Cc2cccc(Br)c2[O-])o1 ZINC000766199746 577120488 /nfs/dbraw/zinc/12/04/88/577120488.db2.gz GZRGBAATQGRCPH-UHFFFAOYSA-N -2 3 346.202 2.535 10 10 EFCEHL CC(=O)c1cc(Cl)cc(CN2CCC[C@@H](CC(=O)[O-])C2)c1[O-] ZINC000769756479 577383027 /nfs/dbraw/zinc/38/30/27/577383027.db2.gz WVEAZSLFPODVIX-NSHDSACASA-N -2 3 325.792 2.935 10 10 EFCEHL CC(=O)c1cc(Cl)cc(CN2CCC[C@H](CC(=O)[O-])C2)c1[O-] ZINC000769756478 577383059 /nfs/dbraw/zinc/38/30/59/577383059.db2.gz WVEAZSLFPODVIX-LLVKDONJSA-N -2 3 325.792 2.935 10 10 EFCEHL O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cc(F)cc(F)c1[O-] ZINC000821191416 1277464907 /nfs/dbraw/zinc/46/49/07/1277464907.db2.gz NLJWQNVJXQUMMW-UHFFFAOYSA-N -3 3 335.715 2.830 10 10 EFCEHL O=C(NCc1c([O-])cccc1F)c1c([O-])cnc2c(F)cccc21 ZINC001596916332 1094552695 /nfs/dbraw/zinc/55/26/95/1094552695.db2.gz DWYHMBNGJJEXCA-UHFFFAOYSA-N -2 3 330.290 2.854 10 10 EFCEHL COc1cc([O-])cc2oc(-c3ccc([O-])c(O)c3)c(OC)c(=O)c12 ZINC000005998787 210575559 /nfs/dbraw/zinc/57/55/59/210575559.db2.gz AOFQCVDYMNHCKD-UHFFFAOYSA-N -2 3 330.292 2.594 10 10 endogenous,in-man EFCEHL Cc1cc(Cl)ccc1S(=O)(=O)[N-]c1ccc(O)cc1C(=O)[O-] ZINC000314618851 723845317 /nfs/dbraw/zinc/84/53/17/723845317.db2.gz GUZWAIINLPUFCN-UHFFFAOYSA-N -2 3 341.772 2.853 10 10 EFCEHL O=C(/C=C\c1cncc([O-])c1)NCc1cccc(Br)c1[O-] ZINC000765767467 577074502 /nfs/dbraw/zinc/07/45/02/577074502.db2.gz ZWPWWDLUORDQEI-PLNGDYQASA-N -2 3 349.184 2.585 10 10 EFCEHL O=S(=O)([N-]c1cc(F)c(F)cc1F)c1cc(F)cc(F)c1[O-] ZINC000821178065 1277477978 /nfs/dbraw/zinc/47/79/78/1277477978.db2.gz OPRQZEYLWGWZJY-UHFFFAOYSA-N -2 3 339.241 2.889 10 10 EFCEHL CC1(C)CCC[C@H](CS(=O)(=O)[N-]c2ccc([O-])c(F)c2F)O1 ZINC000901679924 1310878076 /nfs/dbraw/zinc/87/80/76/1310878076.db2.gz FFLDODNDYCKYPI-SECBINFHSA-N -2 3 335.372 2.760 10 10 EFCEHL CN(Cc1cc[nH]n1)Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000732670642 727183696 /nfs/dbraw/zinc/18/36/96/727183696.db2.gz POXJTUIPUJUJOU-UHFFFAOYSA-N -2 3 337.379 2.684 10 10 EFCEHL O=S(=O)([N-]Cc1c([O-])cccc1F)c1onc(C2CC2)c1Cl ZINC000921451431 729460841 /nfs/dbraw/zinc/46/08/41/729460841.db2.gz PQJPFQXBOJALBK-UHFFFAOYSA-N -2 3 346.767 2.529 10 10 EFCEHL O=C(/C=C/c1cncc([O-])c1)NCc1cccc(Br)c1[O-] ZINC000765767472 577074263 /nfs/dbraw/zinc/07/42/63/577074263.db2.gz ZWPWWDLUORDQEI-SNAWJCMRSA-N -2 3 349.184 2.585 10 10 EFCEHL O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc(F)c(Cl)c2)ccc1[O-] ZINC000133744922 713274186 /nfs/dbraw/zinc/27/41/86/713274186.db2.gz ABHLQLXBHDXNPB-UHFFFAOYSA-N -2 3 346.723 2.894 10 10 EFCEHL CCN(CC)Cc1cc([O-])c2c(c1)C(=O)c1cccc([O-])c1C2=O ZINC000005848501 471523114 /nfs/dbraw/zinc/52/31/14/471523114.db2.gz PNADJBUVOYYXEJ-UHFFFAOYSA-N -2 3 325.364 2.715 10 10 EFCEHL O=C(CSc1n[n-]c(=S)s1)NCc1cccc(Cl)c1[O-] ZINC001558757003 1415198192 /nfs/dbraw/zinc/19/81/92/1415198192.db2.gz KZJHFQWJCYTAJE-UHFFFAOYSA-N -2 3 347.874 2.594 10 10 EFCEHL O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc(Cl)cc2)ccc1[O-] ZINC000133761967 713305727 /nfs/dbraw/zinc/30/57/27/713305727.db2.gz WLOHSOGPHVOVLY-UHFFFAOYSA-N -2 3 328.733 2.755 10 10 EFCEHL CSc1nc(=O)[n-]c(C)c1C(=O)NCc1cccc(Cl)c1[O-] ZINC001606860708 1097463466 /nfs/dbraw/zinc/46/34/66/1097463466.db2.gz QKUKDDMETNKQMJ-UHFFFAOYSA-N -2 3 339.804 2.502 10 10 EFCEHL COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1 ZINC000776750906 1300647087 /nfs/dbraw/zinc/64/70/87/1300647087.db2.gz NOMBVZWPJYGGKF-UHFFFAOYSA-N -2 3 341.772 2.633 10 10 EFCEHL O=C(NCc1c([O-])cccc1F)c1ccc(Br)cc1[O-] ZINC001652298883 1101471942 /nfs/dbraw/zinc/47/19/42/1101471942.db2.gz SEBMACZNYADOSI-UHFFFAOYSA-N -2 3 340.148 2.929 10 10 EFCEHL Cc1cc(O)cc2cc3c(c([O-])c12)C(=O)c1c(O)cc([O-])cc1C3=O ZINC000004654707 210238223 /nfs/dbraw/zinc/23/82/23/210238223.db2.gz RZKZJERAFMFNMF-UHFFFAOYSA-N -2 3 336.299 2.746 10 10 in-vitro EFCEHL CC1(C)CCC[C@@H](CS(=O)(=O)[N-]c2ccc([O-])c(F)c2F)O1 ZINC000901679925 1310877952 /nfs/dbraw/zinc/87/79/52/1310877952.db2.gz FFLDODNDYCKYPI-VIFPVBQESA-N -2 3 335.372 2.760 10 10 EFCEHL O=C(NCc1c([O-])cccc1F)c1cccc(Br)c1[O-] ZINC001638862848 1100892534 /nfs/dbraw/zinc/89/25/34/1100892534.db2.gz FQKWSGXTIFKSDH-UHFFFAOYSA-N -2 3 340.148 2.929 10 10 EFCEHL O=[N+]([O-])c1cc([N-]S(=O)(=O)c2ccc3ncccc3c2)ccc1[O-] ZINC000775286009 1291798692 /nfs/dbraw/zinc/79/86/92/1291798692.db2.gz JGNUKJYPEZWAFU-UHFFFAOYSA-N -2 3 345.336 2.649 10 10 EFCEHL