smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1cccc2ccccc21 ZINC000017081684 570915969 /nfs/dbraw/zinc/91/59/69/570915969.db2.gz CABYPMZRWHBUTL-KQWNVCNZSA-N -1 1 399.450 4.492 40 10 GICBMM CCn1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000005333781 204125349 /nfs/dbraw/zinc/12/53/49/204125349.db2.gz ISEIGOJQNXIJGF-YVLHZVERSA-N -1 1 379.847 4.084 40 10 GICBMM CCc1cc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)ccc1OC ZINC000223688593 570478829 /nfs/dbraw/zinc/47/88/29/570478829.db2.gz MVLXCETVDNZREQ-UHFFFAOYSA-N -1 1 395.480 4.289 40 10 GICBMM CCCCCCC1=CC(=NNc2ccc(S(N)(=O)=O)cc2)C([O-])=CC1=O ZINC000018142049 570950926 /nfs/dbraw/zinc/95/09/26/570950926.db2.gz BZVODXSVYXYGLN-QZQOTICOSA-N -1 1 377.466 4.283 40 10 GICBMM Cn1c2ccccc2c(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1-c1ccccc1 ZINC000005615891 204142875 /nfs/dbraw/zinc/14/28/75/204142875.db2.gz ZDMLCLKYFSVPGK-PGMHBOJBSA-N -1 1 393.446 4.307 40 10 GICBMM Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(C)c(Cl)c1 ZINC000033457931 206097771 /nfs/dbraw/zinc/09/77/71/206097771.db2.gz HBFXMPRLBIFIPW-NVNXTCNLSA-N -1 1 387.892 4.153 40 10 GICBMM CC(=Nc1ccc(Cl)c(F)c1)c1c(C)[n-]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112122337 527539840 /nfs/dbraw/zinc/53/98/40/527539840.db2.gz RQUMRWHSVCLWOO-YVLHZVERSA-N -1 1 388.786 4.496 40 10 GICBMM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)c(C)c1 ZINC000223379944 570463181 /nfs/dbraw/zinc/46/31/81/570463181.db2.gz DBLOISNGHZQWPD-UHFFFAOYSA-N -1 1 395.480 4.344 40 10 GICBMM C[C@H]1CN([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])C[C@H](C)O1 ZINC000033850959 570529698 /nfs/dbraw/zinc/52/96/98/570529698.db2.gz AANABLUNKXOBFF-PJSUUKDQSA-N -1 1 383.879 4.187 40 10 GICBMM O=C1[N-]C(=S)NC1=CC1=CC(=NNc2cccc(C(F)(F)F)c2)C=CC1=O ZINC000408725063 231106456 /nfs/dbraw/zinc/10/64/56/231106456.db2.gz IRBAQBBPBQNWGM-UTSVKORYSA-N -1 1 392.362 4.172 40 10 GICBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000033643031 821058778 /nfs/dbraw/zinc/05/87/78/821058778.db2.gz IATDMPXUVFIOGA-HMAPJEAMSA-N -1 1 385.467 4.172 40 10 GICBMM O=C1N=C(Nc2ccccc2)SC1=Cc1ccc([O-])c(Br)c1 ZINC000102354767 534781013 /nfs/dbraw/zinc/78/10/13/534781013.db2.gz AJDDSGSIJNGWSU-ZROIWOOFSA-N -1 1 375.247 4.237 40 10 GICBMM CN1C(=O)C(=Cc2ccc(-c3cccc(Cl)c3Cl)o2)C(=O)[N-]C1=S ZINC000034896189 570220407 /nfs/dbraw/zinc/22/04/07/570220407.db2.gz LWASNMNDPOZEPH-YFHOEESVSA-N -1 1 381.240 4.350 40 10 GICBMM C[C@@H]1CN([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])C[C@@H](C)O1 ZINC000021673427 570294256 /nfs/dbraw/zinc/29/42/56/570294256.db2.gz AANABLUNKXOBFF-ARGWCVDVSA-N -1 1 383.879 4.187 40 10 GICBMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1cccc(Br)c1 ZINC000408992352 570690589 /nfs/dbraw/zinc/69/05/89/570690589.db2.gz AKXMGNOXDVFHFO-AUWJEWJLSA-N -1 1 393.331 4.345 40 10 GICBMM O=C1[N-]C(=S)S/C1=C/c1cn(Cc2ccc([N+](=O)[O-])cc2)c2ccccc12 ZINC000113834157 231022847 /nfs/dbraw/zinc/02/28/47/231022847.db2.gz XEDRJKYCKCVNMT-RQZCQDPDSA-N -1 1 395.465 4.087 40 10 GICBMM O=C1/C(=C\c2ccc([O-])c(Cl)c2)SC(=S)N1c1ccc2c(c1)OCO2 ZINC000409341872 231192522 /nfs/dbraw/zinc/19/25/22/231192522.db2.gz CPJORBCNDPPUDO-GIDUJCDVSA-N -1 1 391.857 4.180 40 10 GICBMM COc1ccc(CN2C(=O)/C(=C/c3ccc([O-])c(Cl)c3)SC2=S)cc1 ZINC000016216651 570918114 /nfs/dbraw/zinc/91/81/14/570918114.db2.gz NFWNAJQDMHTJAW-SXGWCWSVSA-N -1 1 391.901 4.456 40 10 GICBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1cccc(F)c1 ZINC000408532898 528197072 /nfs/dbraw/zinc/19/70/72/528197072.db2.gz WQYPIZLRZRYLND-YVLHZVERSA-N -1 1 389.473 4.292 40 10 GICBMM CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(Cl)cc3)c2C)C(=O)[N-]C1=S ZINC000002409116 570719880 /nfs/dbraw/zinc/71/98/80/570719880.db2.gz NSHOCVCLIRSZMM-MHWRWJLKSA-N -1 1 387.892 4.234 40 10 GICBMM CCOc1cc(C=C2SC(=S)[N-]C2=O)ccc1OCc1ccc(F)cc1 ZINC000005718551 570734555 /nfs/dbraw/zinc/73/45/55/570734555.db2.gz VXCMACFFTOFAEB-LICLKQGHSA-N -1 1 389.473 4.292 40 10 GICBMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccccc1Br ZINC000408998135 231144987 /nfs/dbraw/zinc/14/49/87/231144987.db2.gz SZSRGMXQBYLGBA-ZSOIEALJSA-N -1 1 393.331 4.345 40 10 GICBMM CCOc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1 ZINC000223637985 570475973 /nfs/dbraw/zinc/47/59/73/570475973.db2.gz BWBZTCLFBUNZPJ-UHFFFAOYSA-N -1 1 381.453 4.117 40 10 GICBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1ccccc1Cl ZINC000033660103 821058823 /nfs/dbraw/zinc/05/88/23/821058823.db2.gz OKXRQSIYDYOFPS-AQTBWJFISA-N -1 1 391.858 4.209 40 10 GICBMM O=C1/C(=C/c2ccc([O-])c(Cl)c2)SC(=S)N1c1cccc([N+](=O)[O-])c1 ZINC000409337632 231192131 /nfs/dbraw/zinc/19/21/31/231192131.db2.gz WKMCYLLKJPYNIO-AUWJEWJLSA-N -1 1 392.845 4.360 40 10 GICBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1c(C)cc(C)cc1C ZINC000035103644 570284288 /nfs/dbraw/zinc/28/42/88/570284288.db2.gz XMFBEWJKRBNHPO-HMAPJEAMSA-N -1 1 399.494 4.481 40 10 GICBMM C[C@@H]1CN([C@@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])C[C@H](C)O1 ZINC000013060359 570744722 /nfs/dbraw/zinc/74/47/22/570744722.db2.gz AANABLUNKXOBFF-LAPQFRIASA-N -1 1 383.879 4.187 40 10 GICBMM COc1ccc(Cl)cc1-n1c(C)cc(C=C2SC(=S)[N-]C2=O)c1C ZINC000408995791 533831766 /nfs/dbraw/zinc/83/17/66/533831766.db2.gz NJHUZOGRETUEOR-CHHVJCJISA-N -1 1 378.906 4.245 40 10 GICBMM O=C(Oc1ccc(C=C2SC(=S)[N-]C2=O)cc1)c1cccc(Cl)c1 ZINC000408766173 534566763 /nfs/dbraw/zinc/56/67/63/534566763.db2.gz SFXKGDAQHPXKHH-ZSOIEALJSA-N -1 1 375.858 4.048 40 10 GICBMM CCOc1ccc2ccc(OCC)c(C=C3C(=O)[N-]C(=S)N(CC)C3=O)c2c1 ZINC000006950745 570751336 /nfs/dbraw/zinc/75/13/36/570751336.db2.gz JLYRFNAAGKXHSC-SFQUDFHCSA-N -1 1 398.484 4.124 40 10 GICBMM COc1ccccc1N1C(=O)/C(=C\c2ccc([O-])c(Cl)c2)SC1=S ZINC000409346177 534130768 /nfs/dbraw/zinc/13/07/68/534130768.db2.gz MVKAQYIKHKVWTK-OQLLNIDSSA-N -1 1 377.874 4.460 40 10 GICBMM CCN1C(=O)C(=Cc2ccc(OCC(C)C)c3ccccc23)C(=O)[N-]C1=S ZINC000059182340 570651252 /nfs/dbraw/zinc/65/12/52/570651252.db2.gz IQYSFZQUXGKPRK-GZTJUZNOSA-N -1 1 382.485 4.362 40 10 GICBMM COc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(Cl)c3)SC2=S)cc1 ZINC000409346971 533994636 /nfs/dbraw/zinc/99/46/36/533994636.db2.gz OZZYYAFBPJRIAF-DHDCSXOGSA-N -1 1 377.874 4.460 40 10 GICBMM CCCCOC(=O)c1ccc(-n2c(C)cc(C=C3SC(=O)[N-]C3=O)c2C)cc1 ZINC000106693945 528564597 /nfs/dbraw/zinc/56/45/97/528564597.db2.gz GATAWAITTQATFP-PDGQHHTCSA-N -1 1 398.484 4.375 40 10 GICBMM Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1cc(C)ccc1C ZINC000034690846 570209904 /nfs/dbraw/zinc/20/99/04/570209904.db2.gz ZWKTUZBLXYZXKU-STZFKDTASA-N -1 1 385.467 4.172 40 10 GICBMM C[C@@H]1CN([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])C[C@H](C)O1 ZINC000013060367 570820519 /nfs/dbraw/zinc/82/05/19/570820519.db2.gz AANABLUNKXOBFF-MNVSYLFESA-N -1 1 383.879 4.187 40 10 GICBMM CCCCN1C(=O)/C(=C\c2c3ccccc3cc3ccccc32)C(=O)[N-]C1=S ZINC000016638800 210192857 /nfs/dbraw/zinc/19/28/57/210192857.db2.gz NBQUMGUNNQNSRV-ZHZULCJRSA-N -1 1 388.492 4.420 40 10 GICBMM CCc1ccccc1-n1c(C)cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c1C ZINC000034718349 821062237 /nfs/dbraw/zinc/06/22/37/821062237.db2.gz MLSXTLNRHPREJW-QNGOZBTKSA-N -1 1 385.467 4.118 40 10 GICBMM C[C@@H]1CN([C@H](c2ccccn2)c2cc(Cl)c3cccnc3c2[O-])C[C@@H](C)O1 ZINC000013060363 570820549 /nfs/dbraw/zinc/82/05/49/570820549.db2.gz AANABLUNKXOBFF-JZKQVHKSSA-N -1 1 383.879 4.187 40 10 GICBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)ccc2OCc2ccccc2Cl)C(=O)N1 ZINC000058823031 570648646 /nfs/dbraw/zinc/64/86/46/570648646.db2.gz VFDXGIDSGZDSGP-UHFFFAOYSA-N -1 1 391.210 4.162 40 10 GICBMM O=C1[N-]C(=O)/C(=C/c2cc(Cl)ccc2OCc2ccccc2Cl)C(=O)N1 ZINC000058823031 570648649 /nfs/dbraw/zinc/64/86/49/570648649.db2.gz VFDXGIDSGZDSGP-UHFFFAOYSA-N -1 1 391.210 4.162 40 10 GICBMM CCN1C(=O)C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)[N-]C1=S ZINC000001184502 570713315 /nfs/dbraw/zinc/71/33/15/570713315.db2.gz IQBPQFIKVVGSIM-LDADJPATSA-N -1 1 389.480 4.177 40 10 GICBMM Cc1ccc(S(=O)(=O)c2cc(O)c([O-])c3ccc(Br)cc32)cc1 ZINC000001593880 212250286 /nfs/dbraw/zinc/25/02/86/212250286.db2.gz UGTJROJPZPWRTB-UHFFFAOYSA-N -1 1 393.258 4.155 40 10 GICBMM CCc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2C)cc1 ZINC000035128699 570309718 /nfs/dbraw/zinc/30/97/18/570309718.db2.gz KKBGBCKOAXEGQJ-JCMHNJIXSA-N -1 1 385.467 4.118 40 10 GICBMM O=C(Oc1ccc(/C=C2/SC(=S)[N-]C2=O)cc1)c1ccc(Cl)cc1 ZINC000002765467 570512840 /nfs/dbraw/zinc/51/28/40/570512840.db2.gz HCCXIFGPEYFABP-NTEUORMPSA-N -1 1 375.858 4.048 40 10 GICBMM Cc1ccc(N2[N-]C(=O)/C(=C\c3ccccc3OCc3ccccc3)C2=O)cc1 ZINC000000842301 570710047 /nfs/dbraw/zinc/71/00/47/570710047.db2.gz DRSFQSBWSMRAPN-RCCKNPSSSA-N -1 1 384.435 4.035 40 10 GICBMM O=C1/C(=C/c2ccc([O-])c(Cl)c2)SC(=S)N1c1ccc([N+](=O)[O-])cc1 ZINC000409338683 231191647 /nfs/dbraw/zinc/19/16/47/231191647.db2.gz OILRFFBXFRHMBY-ZSOIEALJSA-N -1 1 392.845 4.360 40 10 GICBMM O=C(Oc1ccccc1/C=C1\SC(=S)[N-]C1=O)c1ccc(Cl)cc1 ZINC000006258424 817671001 /nfs/dbraw/zinc/67/10/01/817671001.db2.gz HAGOGMOKWIBMBL-ZROIWOOFSA-N -1 1 375.858 4.048 40 10 GICBMM O=C1[N-]C(=S)NC1=CC1=CC(=NNc2ccc(Cl)cc2Cl)C=CC1=O ZINC000408728031 231106286 /nfs/dbraw/zinc/10/62/86/231106286.db2.gz ZHLLJJBFDACOMA-ZCPICQCUSA-N -1 1 393.255 4.460 40 10 GICBMM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)c(C)c1C ZINC000223484935 570468439 /nfs/dbraw/zinc/46/84/39/570468439.db2.gz SOFNQWHAOYXGKR-UHFFFAOYSA-N -1 1 395.480 4.344 40 10 GICBMM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1C ZINC000223640203 570476309 /nfs/dbraw/zinc/47/63/09/570476309.db2.gz UADHYAVLFGDUJZ-UHFFFAOYSA-N -1 1 381.453 4.035 40 10 GICBMM COc1cccc(C=C2SC(=S)[N-]C2=O)c1OCc1ccc(Cl)cc1 ZINC000015008869 221325896 /nfs/dbraw/zinc/32/58/96/221325896.db2.gz DCERXOSJJBFKKL-OQLLNIDSSA-N -1 1 391.901 4.416 40 10 GICBMM Cc1ccc(N2[N-]C(=O)/C(=C/c3ccc(OCc4ccccc4)cc3)C2=O)cc1C ZINC000004718881 570636597 /nfs/dbraw/zinc/63/65/97/570636597.db2.gz QLAIJYSQJCYCOK-HAHDFKILSA-N -1 1 398.462 4.344 40 10 GICBMM Cc1cc(C=C2SC(=S)[N-]C2=O)c(C)n1-c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000408999007 231144679 /nfs/dbraw/zinc/14/46/79/231144679.db2.gz VTGFCHKDDPTVGG-NSIKDUERSA-N -1 1 393.877 4.145 40 10 GICBMM O=C1[N-]C(=S)S/C1=C\c1cn(CCOc2ccc(F)cc2)c2ccccc12 ZINC000005007397 570653030 /nfs/dbraw/zinc/65/30/30/570653030.db2.gz OOBRLIOZAZPDGT-WQRHYEAKSA-N -1 1 398.484 4.348 40 10 GICBMM CCOC(=O)c1cc(-c2ccc(C=C3SC(=S)[N-]C3=O)o2)ccc1Cl ZINC000012410684 570806816 /nfs/dbraw/zinc/80/68/16/570806816.db2.gz SACXGDVJTJZXLG-ZSOIEALJSA-N -1 1 393.873 4.266 40 10 GICBMM CCCCCCC1=CC(=NNc2ccc(S(N)(=O)=O)cc2)C([O-])=CC1=O ZINC000104090600 570297517 /nfs/dbraw/zinc/29/75/17/570297517.db2.gz BZVODXSVYXYGLN-MRCUWXFGSA-N -1 1 377.466 4.283 40 10 GICBMM COc1cc(C)c(S(=O)(=O)[N-]c2ccccc2C(=O)c2ccccc2)cc1C ZINC000225109380 570549270 /nfs/dbraw/zinc/54/92/70/570549270.db2.gz GNJMFGVUCVLMLJ-UHFFFAOYSA-N -1 1 395.480 4.344 40 10 GICBMM CCN1C(=O)C(=Cc2cc(C)n(-c3ccc(C)c(C)c3)c2C)C(=O)[N-]C1=S ZINC000059182260 570651188 /nfs/dbraw/zinc/65/11/88/570651188.db2.gz YTFOGGNPVIREHN-WOJGMQOQSA-N -1 1 381.501 4.198 40 10 GICBMM