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)c1ccc2c(c1)[nH]c(=S)n(Cc1cccc(C(F)(F)F)c1)c2=O ZINC000073660810 522186367 /nfs/dbraw/zinc/18/63/67/522186367.db2.gz FRWGDVNXENRRAJ-UHFFFAOYSA-N 0 2 394.374 3.539 10 0 GHAELN CC(C)Oc1ccc(F)cc1NS(=O)(=O)c1cc2c(cc1Cl)NC(=O)C2 ZINC000102747914 884400207 /nfs/dbraw/zinc/40/02/07/884400207.db2.gz YZNFCSDEQHHNNN-UHFFFAOYSA-N 0 2 398.843 3.562 10 0 GHAELN Cc1ccc(NC(=O)CSc2nnc(-c3ccccc3)c(=O)[nH]2)cc1Cl ZINC000001282199 206212023 /nfs/dbraw/zinc/21/20/23/206212023.db2.gz DQQGICWLCIECSY-UHFFFAOYSA-N 0 2 386.864 3.525 10 0 GHAELN C[C@@H](c1ncc(-c2ccccc2)o1)S(=O)(=O)c1n[nH]c(-c2ccccc2F)n1 ZINC000195130224 888647936 /nfs/dbraw/zinc/64/79/36/888647936.db2.gz XJHZXUJEPLWXMX-LBPRGKRZSA-N 0 2 398.419 3.801 10 0 GHAELN O=C(C1=NN(c2ccc(F)cc2)CC1=O)N1CCC(Nc2ccccc2F)CC1 ZINC000176306919 882677537 /nfs/dbraw/zinc/67/75/37/882677537.db2.gz ARDJCWOURWBXDO-UHFFFAOYSA-N 0 2 398.413 3.573 10 0 GHAELN O=C(CSc1cc(Cl)c(Cl)cn1)N1N=C(c2ccccc2)CC1=O ZINC000020509858 204723660 /nfs/dbraw/zinc/72/36/60/204723660.db2.gz DPFCCWQZYUXAFL-UHFFFAOYSA-N 0 2 380.256 3.644 10 0 GHAELN C[C@H](c1ncc(-c2ccccc2)o1)S(=O)(=O)c1n[nH]c(-c2ccccc2F)n1 ZINC000195130237 888647990 /nfs/dbraw/zinc/64/79/90/888647990.db2.gz XJHZXUJEPLWXMX-GFCCVEGCSA-N 0 2 398.419 3.801 10 0 GHAELN CCC[NH+](CCC)[C@@H](C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000090448138 206210618 /nfs/dbraw/zinc/21/06/18/206210618.db2.gz WUPQPTKGVPEEBC-NRFANRHFSA-N 0 2 381.472 3.917 10 0 GHAELN CCCOc1ccc(Cn2c(=O)c3cc(OC)c(OC)cc3[nH]c2=S)cc1 ZINC000073659308 520382477 /nfs/dbraw/zinc/38/24/77/520382477.db2.gz ZOQGWCPMENLYCG-UHFFFAOYSA-N 0 2 386.473 3.540 10 0 GHAELN O=C(c1cc(F)cc(Cl)c1O)N1CCC(O)(c2c(F)cccc2F)CC1 ZINC000189444574 883955392 /nfs/dbraw/zinc/95/53/92/883955392.db2.gz WTMMOVFNPIBCPX-UHFFFAOYSA-N 0 2 385.769 3.587 10 0 GHAELN O=C(C1=NN(c2ccc(Cl)cc2)CC1=O)N1CCC[C@H](c2nccs2)C1 ZINC000194021340 888548578 /nfs/dbraw/zinc/54/85/78/888548578.db2.gz YUWWWUGISNMJSG-LBPRGKRZSA-N 0 2 388.880 3.708 10 0 GHAELN O[C@@H](C[N@H+]1CCC[C@@H](c2nc(C3CC3)n[nH]2)C1)c1ccccc1C(F)(F)F ZINC000245781904 889713016 /nfs/dbraw/zinc/71/30/16/889713016.db2.gz VDUODJYOLLEXBO-CJNGLKHVSA-N 0 2 380.414 3.614 10 0 GHAELN CC(C)(C)OC(=O)Nc1cc(F)cc(C[NH2+]Cc2ncc(C(=O)[O-])s2)c1 ZINC000687629901 976152479 /nfs/dbraw/zinc/15/24/79/976152479.db2.gz KVOAUGHJSULBBT-UHFFFAOYSA-N 0 2 381.429 3.617 10 0 GHAELN C[C@H]1CC[C@H](NC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)c2ccccc21 ZINC000164657729 866126808 /nfs/dbraw/zinc/12/68/08/866126808.db2.gz RAIVCKMGCAOZGR-WFASDCNBSA-N 0 2 382.489 3.765 10 0 GHAELN O=C(c1c(O)cc(F)cc1F)N1CCO[C@@H](c2ccccc2Br)C1 ZINC000101673542 872178724 /nfs/dbraw/zinc/17/87/24/872178724.db2.gz WLXJXDNICLAHCG-OAHLLOKOSA-N 0 2 398.203 3.647 10 0 GHAELN COCCOc1c(Cl)cccc1NS(=O)(=O)c1cccc2ncccc21 ZINC000102320125 872932703 /nfs/dbraw/zinc/93/27/03/872932703.db2.gz MDVHVDIJTGRJRF-UHFFFAOYSA-N 0 2 392.864 3.714 10 0 GHAELN O=c1nc(CN2CCO[C@H]3CCCC[C@@H]32)[nH]c2cc(-c3ccc(F)cc3)sc21 ZINC000334017404 853319016 /nfs/dbraw/zinc/31/90/16/853319016.db2.gz BSLLLLIQGOOJRB-IRXDYDNUSA-N 0 2 399.491 3.934 10 0 GHAELN O=c1nc(CN2CCO[C@H]3CCCC[C@H]32)[nH]c2cc(-c3ccc(F)cc3)sc21 ZINC000334017405 853319560 /nfs/dbraw/zinc/31/95/60/853319560.db2.gz BSLLLLIQGOOJRB-SJORKVTESA-N 0 2 399.491 3.934 10 0 GHAELN O=S(=O)(Nc1ccc(OC(F)F)c(Cl)c1)c1cnc(Cl)s1 ZINC000037985858 207245891 /nfs/dbraw/zinc/24/58/91/207245891.db2.gz WKSKUNXFNLFDMN-UHFFFAOYSA-N 0 2 375.205 3.852 10 0 GHAELN Cc1ccc(/C=C\C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc1 ZINC000006131198 206640556 /nfs/dbraw/zinc/64/05/56/206640556.db2.gz QHBOLETWBUDYPZ-WDZFZDKYSA-N 0 2 399.497 3.904 10 0 GHAELN O=C(O)c1cn(Cc2ccccc2F)c2cc(N3CCCC3)c(F)cc2c1=O ZINC000057346432 526402307 /nfs/dbraw/zinc/40/23/07/526402307.db2.gz XLKACTIIKITLCS-UHFFFAOYSA-N 0 2 384.382 3.626 10 0 GHAELN O=C(C1=NN(c2ccc(Cl)cc2)CC1=O)N1CCC[C@@H](c2nccs2)C1 ZINC000194021353 888548713 /nfs/dbraw/zinc/54/87/13/888548713.db2.gz YUWWWUGISNMJSG-GFCCVEGCSA-N 0 2 388.880 3.708 10 0 GHAELN Cc1csc(C2CCN(C(=O)C3=NN(c4ccc(F)cc4)CC3=O)CC2)n1 ZINC000176286198 882674622 /nfs/dbraw/zinc/67/46/22/882674622.db2.gz OTCQJBIHVOVLEZ-UHFFFAOYSA-N 0 2 386.452 3.502 10 0 GHAELN COC(=O)c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(C(F)(F)F)cc1)c2=O ZINC000073660813 522187112 /nfs/dbraw/zinc/18/71/12/522187112.db2.gz XLPFNYACEDEIGT-UHFFFAOYSA-N 0 2 394.374 3.539 10 0 GHAELN COc1cc2[nH]c(=S)n(Cc3ccc(C(F)(F)F)cc3)c(=O)c2cc1OC ZINC000073659346 523067606 /nfs/dbraw/zinc/06/76/06/523067606.db2.gz OQNUUNVOLAJAQE-UHFFFAOYSA-N 0 2 396.390 3.770 10 0 GHAELN O=c1nc(CN2CCO[C@@H]3CCCC[C@@H]32)[nH]c2cc(-c3ccc(F)cc3)sc21 ZINC000334017401 853319578 /nfs/dbraw/zinc/31/95/78/853319578.db2.gz BSLLLLIQGOOJRB-DLBZAZTESA-N 0 2 399.491 3.934 10 0 GHAELN C[C@@H]1CC[C@H](NC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)c2ccccc21 ZINC000164657655 866125596 /nfs/dbraw/zinc/12/55/96/866125596.db2.gz RAIVCKMGCAOZGR-DOMZBBRYSA-N 0 2 382.489 3.765 10 0 GHAELN S=C(NCCc1c[nH]c2ccccc12)Nc1ccc(Br)cn1 ZINC000012354039 581099732 /nfs/dbraw/zinc/09/97/32/581099732.db2.gz GYXKZCBDZOVHQK-UHFFFAOYSA-N 0 2 375.295 3.855 10 0 GHAELN O=S(=O)(Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1)c1ccc(F)c(F)c1F ZINC000101850383 851937389 /nfs/dbraw/zinc/93/73/89/851937389.db2.gz ZSEJOASETCQQCQ-UHFFFAOYSA-N 0 2 394.378 3.567 10 0 GHAELN O=C(c1c(O)cc(F)cc1F)N1CCO[C@H](c2ccccc2Br)C1 ZINC000101673540 872179569 /nfs/dbraw/zinc/17/95/69/872179569.db2.gz WLXJXDNICLAHCG-HNNXBMFYSA-N 0 2 398.203 3.647 10 0 GHAELN O=C(Nc1cc(Cl)c(O)c(Cl)c1)C1CCN(C(=O)c2ccccn2)CC1 ZINC000159251494 835782090 /nfs/dbraw/zinc/78/20/90/835782090.db2.gz QHKAXXCFIHNTJO-UHFFFAOYSA-N 0 2 394.258 3.585 10 0 GHAELN CCN(CCCn1c(=O)c2cc(OC)c(OC)cc2[nH]c1=S)c1ccccc1 ZINC000073659411 521043071 /nfs/dbraw/zinc/04/30/71/521043071.db2.gz XAFYRIHXGRBRLP-UHFFFAOYSA-N 0 2 399.516 3.993 10 0 GHAELN CC1(C)CCc2sc(NS(=O)(=O)c3ccc4c(c3)C(=O)CCC4)nc21 ZINC000333864073 851584164 /nfs/dbraw/zinc/58/41/64/851584164.db2.gz QPHDRUSTFPYNSI-UHFFFAOYSA-N 0 2 376.503 3.687 10 0 GHAELN Cc1nn(-c2ccccc2)c(C)c1NS(=O)(=O)c1cccc2ncccc21 ZINC000102319784 872898352 /nfs/dbraw/zinc/89/83/52/872898352.db2.gz CASRGNFWYYPIEL-UHFFFAOYSA-N 0 2 378.457 3.838 10 0 GHAELN NC(=S)NNc1nc(-c2ccc(Cl)cc2Cl)cc(C(F)(F)F)n1 ZINC000217034165 211747079 /nfs/dbraw/zinc/74/70/79/211747079.db2.gz IVSYTQQZWAOTCG-UHFFFAOYSA-N 0 2 382.198 3.629 10 0 GHAELN O=C(c1ccc2c(c1)[nH]c(=S)n(Cc1ccc(Cl)cc1)c2=O)N1CCCC1 ZINC000003043694 211519048 /nfs/dbraw/zinc/51/90/48/211519048.db2.gz VOTYJZKOTQRXSE-UHFFFAOYSA-N 0 2 399.903 3.623 10 0 GHAELN C[C@H]1CC[C@@H](NC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)c2ccccc21 ZINC000164657864 866126878 /nfs/dbraw/zinc/12/68/78/866126878.db2.gz RAIVCKMGCAOZGR-SWLSCSKDSA-N 0 2 382.489 3.765 10 0 GHAELN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N2CCC[C@@H](c3nccs3)C2)=N1 ZINC000175976246 882651852 /nfs/dbraw/zinc/65/18/52/882651852.db2.gz YNPNFBJKZZTLAW-CYBMUJFWSA-N 0 2 386.452 3.502 10 0 GHAELN Cc1cc(F)ccc1N1CC(=O)C(C(=O)N2CCC[C@H](c3nccs3)C2)=N1 ZINC000175976223 882652445 /nfs/dbraw/zinc/65/24/45/882652445.db2.gz YNPNFBJKZZTLAW-ZDUSSCGKSA-N 0 2 386.452 3.502 10 0 GHAELN CC(=O)N1CC[C@@H](NC(=O)c2cc(F)cc(Cl)c2O)c2ccc(F)cc2C1 ZINC000186454516 883648029 /nfs/dbraw/zinc/64/80/29/883648029.db2.gz BANOHVXNFCTBDQ-QGZVFWFLSA-N 0 2 394.805 3.547 10 0 GHAELN COc1ccc(N2CC(=O)C(C(=O)N3CC=C(c4cccs4)CC3)=N2)cc1 ZINC000180792429 883099843 /nfs/dbraw/zinc/09/98/43/883099843.db2.gz XRVDZIDJDIHJOO-UHFFFAOYSA-N 0 2 381.457 3.578 10 0 GHAELN O=S(=O)(Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1)c1cc(F)ccc1Cl ZINC000103059457 863879804 /nfs/dbraw/zinc/87/98/04/863879804.db2.gz KMHYVSVYMLZVFD-UHFFFAOYSA-N 0 2 392.843 3.942 10 0 GHAELN O=C(NCCCc1nc(-c2ccncc2)cs1)c1c(O)cc(F)cc1F ZINC000103277532 884918890 /nfs/dbraw/zinc/91/88/90/884918890.db2.gz MVUXZWQCHSOXJS-UHFFFAOYSA-N 0 2 375.400 3.552 10 0 GHAELN C[C@@H]1CC[C@@H](NC(=O)N(C)Cc2nc(=O)c3sccc3[nH]2)c2ccccc21 ZINC000164657796 866126848 /nfs/dbraw/zinc/12/68/48/866126848.db2.gz RAIVCKMGCAOZGR-IUODEOHRSA-N 0 2 382.489 3.765 10 0 GHAELN CC(=O)N1CCCC[C@@H]1CCS(=O)(=O)Nc1onc(C2CCCCC2)c1C ZINC000366278336 921448529 /nfs/dbraw/zinc/44/85/29/921448529.db2.gz IVFDJOZKJVIJNZ-QGZVFWFLSA-N 0 2 397.541 3.564 10 0 GHAELN COc1cc2[nH]c(=S)n(Cc3ccc(OC(C)C)cc3)c(=O)c2cc1OC ZINC000073659424 523066826 /nfs/dbraw/zinc/06/68/26/523066826.db2.gz ZWGIQQOTACGGIN-UHFFFAOYSA-N 0 2 386.473 3.538 10 0 GHAELN CC(=O)N1CC[C@H](NC(=O)c2cc(F)cc(Cl)c2O)c2ccc(F)cc2C1 ZINC000186454500 883648199 /nfs/dbraw/zinc/64/81/99/883648199.db2.gz BANOHVXNFCTBDQ-KRWDZBQOSA-N 0 2 394.805 3.547 10 0 GHAELN COc1cc2[nH]c(=S)n(Cc3ccc(F)c(Cl)c3)c(=O)c2cc1OC ZINC000073659340 523067509 /nfs/dbraw/zinc/06/75/09/523067509.db2.gz LDERIDHRDOSDFQ-UHFFFAOYSA-N 0 2 380.828 3.543 10 0 GHAELN O=C(O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCCC3)c(F)cc2c1=O ZINC000057346438 526402702 /nfs/dbraw/zinc/40/27/02/526402702.db2.gz OUQNCHCJSGQIDX-UHFFFAOYSA-N 0 2 384.382 3.626 10 0 GHAELN CCCc1nc2[nH]c(C)nn2c(=O)c1NC(=O)Nc1cccc(C(F)(F)F)c1 ZINC000033048570 570700236 /nfs/dbraw/zinc/70/02/36/570700236.db2.gz RRPDKMVXMJMOLU-UHFFFAOYSA-N 0 2 394.357 3.754 10 0 GHAELN O[C@H](C[N@H+]1CCC[C@@H](c2nc(C3CC3)n[nH]2)C1)c1ccccc1C(F)(F)F ZINC000245781909 889713095 /nfs/dbraw/zinc/71/30/95/889713095.db2.gz VDUODJYOLLEXBO-CZUORRHYSA-N 0 2 380.414 3.614 10 0 GHAELN O=S(=O)(Nc1ccc(-c2n[nH]c(C3CC3)n2)cc1)c1cc(F)c(F)cc1F ZINC000105591888 884819469 /nfs/dbraw/zinc/81/94/69/884819469.db2.gz BEIYGCBAQNQHBL-UHFFFAOYSA-N 0 2 394.378 3.567 10 0 GHAELN O=S(=O)(Nc1nc2ccccc2nc1Nc1ccc(O)cc1)c1ccccc1 ZINC000000754364 212179062 /nfs/dbraw/zinc/17/90/62/212179062.db2.gz FSCXUZTVIUOWCC-UHFFFAOYSA-N 0 2 392.440 3.880 10 0 GHAELN COc1cc(O)c2c(=O)c(OC)c(-c3cccc(Cl)c3O)oc2c1OC ZINC000005998755 212147986 /nfs/dbraw/zinc/14/79/86/212147986.db2.gz JLSQXYITDXJTKL-UHFFFAOYSA-N 0 2 378.764 3.550 10 0 in-vitro GHAELN O=C(CSc1nnc(-c2ccccc2)c(=O)[nH]1)Nc1ccc2ccccc2c1 ZINC000005626412 220889036 /nfs/dbraw/zinc/88/90/36/220889036.db2.gz XRBWGQDWCQTGGX-UHFFFAOYSA-N 0 2 388.452 3.716 10 0 GHAELN O=c1cnn(-c2ccc(Sc3ccc4ccccc4c3)c(Cl)c2)c(=O)[nH]1 ZINC000028763702 221683144 /nfs/dbraw/zinc/68/31/44/221683144.db2.gz ZQJQNWYVIORWMD-UHFFFAOYSA-N 0 2 381.844 3.879 10 0 GHAELN O=C(NC1CCCCC1)c1ccc2c(c1)[nH]c(=S)n(Cc1ccccc1)c2=O ZINC000003630017 837433610 /nfs/dbraw/zinc/43/36/10/837433610.db2.gz FXPOBHGDRIGGMX-UHFFFAOYSA-N 0 2 393.512 3.796 10 0 GHAELN O=C(O)c1cn(Cc2cccc(F)c2)c2cc(N3CCCC3)c(F)cc2c1=O ZINC000057346436 526402723 /nfs/dbraw/zinc/40/27/23/526402723.db2.gz GJZOURPZKNTJFZ-UHFFFAOYSA-N 0 2 384.382 3.626 10 0 GHAELN CC(=O)N1CCCC[C@H]1CCS(=O)(=O)Nc1onc(C2CCCCC2)c1C ZINC000366278334 921448486 /nfs/dbraw/zinc/44/84/86/921448486.db2.gz IVFDJOZKJVIJNZ-KRWDZBQOSA-N 0 2 397.541 3.564 10 0 GHAELN CCn1c(=O)c2ccc(C(=O)N3CC=C(c4cccs4)CC3)cc2[nH]c1=S ZINC000117856260 874225965 /nfs/dbraw/zinc/22/59/65/874225965.db2.gz GLRNVZYTZPYVOZ-UHFFFAOYSA-N 0 2 397.525 3.696 10 0 GHAELN Cc1cc(C2CC2)nc(NS(=O)(=O)/C=C\c2cccc(Br)c2)n1 ZINC000588581682 834967798 /nfs/dbraw/zinc/96/77/98/834967798.db2.gz ZWFRBANWMDUNHY-FPLPWBNLSA-N 0 2 394.294 3.838 10 0 GHAELN Cc1cc(C2CC2)nc(NS(=O)(=O)/C=C\c2ccc(Br)cc2)n1 ZINC000588581681 834967895 /nfs/dbraw/zinc/96/78/95/834967895.db2.gz IYTGVNMFFYTDAX-HJWRWDBZSA-N 0 2 394.294 3.838 10 0 GHAELN COc1cc2[nH]c(=S)n(Cc3cccc(C(F)(F)F)c3)c(=O)c2cc1OC ZINC000073659343 523067236 /nfs/dbraw/zinc/06/72/36/523067236.db2.gz HIXHZIRMJQRCKV-UHFFFAOYSA-N 0 2 396.390 3.770 10 0 GHAELN CC(=O)Nc1cc(F)c(S(=O)(=O)Nc2ccc3oc(C)nc3c2)cc1Cl ZINC000105386882 888412317 /nfs/dbraw/zinc/41/23/17/888412317.db2.gz DZSXCNACWUEKKZ-UHFFFAOYSA-N 0 2 397.815 3.688 10 0 GHAELN CCc1ccc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc1 ZINC000006732869 570381620 /nfs/dbraw/zinc/38/16/20/570381620.db2.gz OMDSDEQDGPFEOU-UHFFFAOYSA-N 0 2 399.472 3.907 10 0 GHAELN CN(Cc1ncc(-c2ccccc2Cl)o1)Cc1nc(=O)c2sccc2[nH]1 ZINC000131884707 887585455 /nfs/dbraw/zinc/58/54/55/887585455.db2.gz WUFJYBFVMDQOBP-UHFFFAOYSA-N 0 2 386.864 3.925 10 0 GHAELN O=c1nc(CN2CCO[C@@H]3CCCC[C@H]32)[nH]c2cc(-c3ccc(F)cc3)sc21 ZINC000334017403 853319309 /nfs/dbraw/zinc/31/93/09/853319309.db2.gz BSLLLLIQGOOJRB-IAGOWNOFSA-N 0 2 399.491 3.934 10 0 GHAELN