smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(Cl)cc1S(=O)(=O)Nc1ccccc1-c1ccccc1 ZINC000022258999 211344850 /nfs/dbraw/zinc/34/48/50/211344850.db2.gz UVYDPXWOJLBJML-UHFFFAOYSA-N 0 2 373.861 4.816 40 0 FJABLN O=C1S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C(=O)N1c1ccccc1 ZINC000408815400 568602255 /nfs/dbraw/zinc/60/22/55/568602255.db2.gz HOGLRSHJDLHHPO-JYRVWZFOSA-N 0 2 366.225 4.940 40 0 FJABLN O=C(C=C(O)c1ccccc1)C[C@](O)(/C=C/c1ccccc1)c1ccccc1 ZINC000101857787 570513416 /nfs/dbraw/zinc/51/34/16/570513416.db2.gz MUWXSVQCTMZWEZ-YFDWJFFGSA-N 0 2 370.448 4.820 40 0 FJABLN O=S(=O)(Nc1ccc(F)c(Cl)c1)c1c(Cl)cccc1Cl ZINC000001454496 571064587 /nfs/dbraw/zinc/06/45/87/571064587.db2.gz DFBWLUJMZIMVAJ-UHFFFAOYSA-N 0 2 354.617 4.587 40 0 FJABLN O=C(C=C(O)c1ccccc1)C[C@](O)(/C=C\c1ccccc1)c1ccccc1 ZINC000072188381 571177915 /nfs/dbraw/zinc/17/79/15/571177915.db2.gz MUWXSVQCTMZWEZ-AQLJSXSMSA-N 0 2 370.448 4.820 40 0 FJABLN CCOc1ccc(Cl)cc1S(=O)(=O)Nc1cccc2ccccc21 ZINC000408560063 570554246 /nfs/dbraw/zinc/55/42/46/570554246.db2.gz ZZBCXANLBFDDQC-UHFFFAOYSA-N 0 2 361.850 4.693 40 0 FJABLN Cc1ccc2nc3sc(C(=O)c4cc(Cl)ccc4O)c(N)c3cc2c1 ZINC000000907315 206139900 /nfs/dbraw/zinc/13/99/00/206139900.db2.gz BXYYDYYHIUIEKQ-UHFFFAOYSA-N 0 2 368.845 4.930 40 0 FJABLN O=C([O-])c1[nH+]c(SCc2c(Cl)cccc2Cl)n2ccccc12 ZINC000001040794 210307085 /nfs/dbraw/zinc/30/70/85/210307085.db2.gz UIQANVXHRYRLPJ-UHFFFAOYSA-N 0 2 353.230 4.632 40 0 FJABLN Cc1ccc(NCc2cc(Br)c(O)c(Br)c2)cc1 ZINC000225644917 571278406 /nfs/dbraw/zinc/27/84/06/571278406.db2.gz XIDOHORHNWECJP-UHFFFAOYSA-N 0 2 371.072 4.838 40 0 FJABLN Cc1ccccc1NCc1cc(Br)c(O)c(Br)c1 ZINC000225640617 571278408 /nfs/dbraw/zinc/27/84/08/571278408.db2.gz KZSOJWUHWFWYST-UHFFFAOYSA-N 0 2 371.072 4.838 40 0 FJABLN O=C(NC(=S)Nc1ccccc1S)c1cccc2c(Cl)cccc12 ZINC000408622146 570587869 /nfs/dbraw/zinc/58/78/69/570587869.db2.gz OJEWRGQJFWYURM-UHFFFAOYSA-N 0 2 372.902 4.909 40 0 FJABLN O=c1[nH]c(-c2ccc(Cl)cc2)nn1-c1ccc(C(F)(F)F)cc1Cl ZINC000015444047 570838788 /nfs/dbraw/zinc/83/87/88/570838788.db2.gz UGZWLISVUIPSDS-UHFFFAOYSA-N 0 2 374.149 4.553 40 0 FJABLN O=c1[nH]c(C=Cc2ccc(Cl)cc2)nc(O)c1-c1ccc(Cl)cc1 ZINC000016978101 570864640 /nfs/dbraw/zinc/86/46/40/570864640.db2.gz NPTFQPRXYSUPLX-XCVCLJGOSA-N 0 2 359.212 4.620 40 0 FJABLN CCc1ccc(N2C(=O)NC(=O)C(=CC(C)=Cc3ccccc3)C2=O)cc1 ZINC000033644360 571085008 /nfs/dbraw/zinc/08/50/08/571085008.db2.gz UGPXAGUJTIDRCP-FQHLDWHWSA-N 0 2 360.413 4.702 40 0 FJABLN O=S(=O)(Nc1nc2c(ccc3ccccc23)s1)c1ccc(Cl)cc1 ZINC000006270496 204243207 /nfs/dbraw/zinc/24/32/07/204243207.db2.gz XYHIHLMHESTSPI-UHFFFAOYSA-N 0 2 374.874 4.904 40 0 FJABLN O=c1cc(CSc2ccc(Cl)cc2)[nH]n1-c1nc2ccccc2o1 ZINC000014607847 206312003 /nfs/dbraw/zinc/31/20/03/206312003.db2.gz OMOSSGALUVLWJB-UHFFFAOYSA-N 0 2 357.822 4.665 40 0 FJABLN O=c1c(-c2ccc(F)cc2)c(-c2ccncc2)[nH]n1-c1ccc(Cl)cc1 ZINC000003832073 204111915 /nfs/dbraw/zinc/11/19/15/204111915.db2.gz DZFBYHUKZSRPHU-UHFFFAOYSA-N 0 2 365.795 4.687 40 0 in-vitro FJABLN O=c1[nH]c(C=Cc2ccc(Cl)cc2)nc(O)c1-c1ccc(Cl)cc1 ZINC000016978098 211174624 /nfs/dbraw/zinc/17/46/24/211174624.db2.gz NPTFQPRXYSUPLX-KMKOMSMNSA-N 0 2 359.212 4.620 40 0 FJABLN COc1ccc(C(C)C)cc1S(=O)(=O)Nc1ccccc1C(F)(F)F ZINC000408701375 570654412 /nfs/dbraw/zinc/65/44/12/570654412.db2.gz WWSBKEWFDANIPM-UHFFFAOYSA-N 0 2 373.396 4.638 40 0 FJABLN CCCCSc1nc(O)c(CCCC)c(=O)n1-c1ccc(C)c(C)c1 ZINC000016639490 204639314 /nfs/dbraw/zinc/63/93/14/204639314.db2.gz UHSNCCFFEMDPJK-UHFFFAOYSA-N 0 2 360.523 4.790 40 0 FJABLN O=C(C=C(O)c1ccccc1)C[C@@](O)(/C=C/c1ccccc1)c1ccccc1 ZINC000101857792 570513506 /nfs/dbraw/zinc/51/35/06/570513506.db2.gz MUWXSVQCTMZWEZ-OSBDDZKNSA-N 0 2 370.448 4.820 40 0 FJABLN Cc1nc(Nc2ncc(C(=O)Nc3cccc(Cl)c3)c(C)n2)sc1C ZINC000013610736 570780711 /nfs/dbraw/zinc/78/07/11/570780711.db2.gz LMJPPZQKXRKUKK-UHFFFAOYSA-N 0 2 373.869 4.508 40 0 FJABLN CCSc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000020041576 570908973 /nfs/dbraw/zinc/90/89/73/570908973.db2.gz CJDVPEQUPVDEPI-UHFFFAOYSA-N 0 2 362.303 4.906 40 0 FJABLN CC1(C)Cc2c(sc3[nH]c(=S)n(C4CCCCC4)c(=O)c23)CO1 ZINC000253496270 571136087 /nfs/dbraw/zinc/13/60/87/571136087.db2.gz TXGDZEFIMBXSKX-UHFFFAOYSA-N 0 2 350.509 4.889 40 0 FJABLN Cc1ccc(-c2n[nH]c(NC(=O)c3coc(C4CCCCC4)n3)c2C)o1 ZINC000669956781 571186657 /nfs/dbraw/zinc/18/66/57/571186657.db2.gz JYEFPTWJMKSJQZ-UHFFFAOYSA-N 0 2 354.410 4.575 40 0 FJABLN COc1ccc(C)cc1S(=O)(=O)Nc1ccccc1Oc1ccccc1 ZINC000244024904 571282621 /nfs/dbraw/zinc/28/26/21/571282621.db2.gz SRCONKJBMHBVCT-UHFFFAOYSA-N 0 2 369.442 4.597 40 0 FJABLN Cc1nc(Nc2ncc(C(=O)Nc3ccccc3Cl)c(C)n2)sc1C ZINC000014607514 220126658 /nfs/dbraw/zinc/12/66/58/220126658.db2.gz ZEBUGFHLYOPAIY-UHFFFAOYSA-N 0 2 373.869 4.508 40 0 FJABLN CCNc1nc(Nc2cc(Cl)cc(Cl)c2)cc(C(F)(F)F)n1 ZINC000319170956 528443798 /nfs/dbraw/zinc/44/37/98/528443798.db2.gz GMGIVMJQOPGBIA-UHFFFAOYSA-N 0 2 351.159 4.978 40 0 FJABLN O=S(=O)(Nc1ccc(CSc2ccccc2)cc1)c1cccs1 ZINC000409340209 570750780 /nfs/dbraw/zinc/75/07/80/570750780.db2.gz SFHAUYIXWYEMLH-UHFFFAOYSA-N 0 2 361.513 4.841 40 0 FJABLN CCNc1nc(Nc2c(Cl)cccc2Cl)cc(C(F)(F)F)n1 ZINC000319368665 528443099 /nfs/dbraw/zinc/44/30/99/528443099.db2.gz IFPOYNIFSCFWLP-UHFFFAOYSA-N 0 2 351.159 4.978 40 0 FJABLN Cc1nc(Nc2ncc(C(=O)Nc3ccc(Cl)cc3)c(C)n2)sc1C ZINC000013610727 570780801 /nfs/dbraw/zinc/78/08/01/570780801.db2.gz XSIFDFNFMYMAAX-UHFFFAOYSA-N 0 2 373.869 4.508 40 0 FJABLN O=C1c2[nH]nc(-c3cccs3)c2[C@H](c2ccccc2)N1c1ccccc1 ZINC000000720116 571063880 /nfs/dbraw/zinc/06/38/80/571063880.db2.gz VIUNGEQUQVOJHG-FQEVSTJZSA-N 0 2 357.438 4.888 40 0 FJABLN COc1ccc(NC(=S)SCC(=O)c2ccc(Cl)cc2)cc1 ZINC000006389060 570646660 /nfs/dbraw/zinc/64/66/60/570646660.db2.gz ORRQURQXNZLEBF-UHFFFAOYSA-N 0 2 351.880 4.662 40 0 FJABLN Cc1cccc(NCc2cc(Br)c(O)c(Br)c2)c1 ZINC000225644659 571278413 /nfs/dbraw/zinc/27/84/13/571278413.db2.gz DJQSZFGJYCTFCT-UHFFFAOYSA-N 0 2 371.072 4.838 40 0 FJABLN O=C1c2[nH]nc(-c3cccs3)c2[C@@H](c2ccccc2)N1c1ccccc1 ZINC000000720117 219317178 /nfs/dbraw/zinc/31/71/78/219317178.db2.gz VIUNGEQUQVOJHG-HXUWFJFHSA-N 0 2 357.438 4.888 40 0 FJABLN CCCCCN1C(=O)S/C(=C\c2cc(Cl)c(O)c(Cl)c2)C1=O ZINC000409211998 263541774 /nfs/dbraw/zinc/54/17/74/263541774.db2.gz LFCJTOOSSGAUNP-WQLSENKSSA-N 0 2 360.262 4.926 40 0 FJABLN Cc1ccc(S(=O)(=O)Nc2nc3c(ccc4ccccc34)s2)cc1 ZINC000006270210 570644376 /nfs/dbraw/zinc/64/43/76/570644376.db2.gz HBXYJXBMYUPIEK-UHFFFAOYSA-N 0 2 354.456 4.559 40 0 FJABLN CC(C)Oc1ccccc1NS(=O)(=O)c1cc(Cl)ccc1Cl ZINC000113941765 209340417 /nfs/dbraw/zinc/34/04/17/209340417.db2.gz HWMHEBDVMAAGIO-UHFFFAOYSA-N 0 2 360.262 4.581 40 0 FJABLN Oc1c(Br)cc(CNc2ccccc2)cc1Br ZINC000225644572 571278410 /nfs/dbraw/zinc/27/84/10/571278410.db2.gz MPVZRDGARNXJLZ-UHFFFAOYSA-N 0 2 357.045 4.529 40 0 FJABLN CC(C)/N=C1\S/C(=C/c2cc(Cl)c(O)c(Cl)c2)C(=O)N1C(C)C ZINC000006324818 571295930 /nfs/dbraw/zinc/29/59/30/571295930.db2.gz ZXFYSQXLYCWJRI-MMPDNZJGSA-N 0 2 373.305 4.788 40 0 FJABLN Cc1c(Cl)ccc(S(=O)(=O)Nc2cnc3ccccc3c2)c1Cl ZINC000072414263 571192338 /nfs/dbraw/zinc/19/23/38/571192338.db2.gz UOKDUSIXTKJXHC-UHFFFAOYSA-N 0 2 367.257 4.651 40 0 FJABLN