smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCc1cccc(S(=O)(=O)Nc2nc3c(s2)CCc2ccccc2-3)c1 ZINC000171148524 861639636 /nfs/dbraw/zinc/63/96/36/861639636.db2.gz GIGAJFJPILNBIA-UHFFFAOYSA-N 0 2 386.498 3.856 20 10 GHCDLN COc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3F)cs2)cc1F ZINC000171155754 861662778 /nfs/dbraw/zinc/66/27/78/861662778.db2.gz ZVRFOEATIJGJIF-UHFFFAOYSA-N 0 2 382.413 3.898 20 10 GHCDLN CC(=O)c1cccc(S(=O)(=O)Nc2nc(-c3ccc(F)cc3)cs2)c1 ZINC000057720330 855632347 /nfs/dbraw/zinc/63/23/47/855632347.db2.gz WFBJQKWTSVWOCA-UHFFFAOYSA-N 0 2 376.434 3.953 20 10 GHCDLN Cc1nn(C)c2ncc(S(=O)(=O)Nc3nc(-c4ccccc4)c(C)s3)cc12 ZINC000727243849 860011167 /nfs/dbraw/zinc/01/11/67/860011167.db2.gz GGTHHRROESTFAQ-UHFFFAOYSA-N 0 2 399.501 3.509 20 10 GHCDLN COc1ccc(-c2nc(NS(=O)(=O)c3cnn(C(C)C)c3)sc2C)cc1 ZINC000743045696 867779217 /nfs/dbraw/zinc/77/92/17/867779217.db2.gz UGEBIRXFRCVKES-UHFFFAOYSA-N 0 2 392.506 3.705 20 10 GHCDLN COc1ccc(OC)c(S(=O)(=O)Nc2nc(-c3ccc(C)s3)cs2)c1 ZINC000069901389 871693881 /nfs/dbraw/zinc/69/38/81/871693881.db2.gz OQDJEKONNSANKJ-UHFFFAOYSA-N 0 2 396.515 3.998 20 10 GHCDLN CCn1nccc1S(=O)(=O)Nc1nc(-c2cc(C)c(C)cc2C)cs1 ZINC000769846946 874323262 /nfs/dbraw/zinc/32/32/62/874323262.db2.gz RNDOVDYUAMVOIE-UHFFFAOYSA-N 0 2 376.507 3.753 20 10 GHCDLN COc1ccc(S(=O)(=O)Nc2nc(-c3cccc(F)c3)cs2)c(F)c1 ZINC000790638397 879876185 /nfs/dbraw/zinc/87/61/85/879876185.db2.gz AGFKHXLHYXBUKF-UHFFFAOYSA-N 0 2 382.413 3.898 20 10 GHCDLN O=C1CSc2ccc(NCc3cc([N+](=O)[O-])ccc3O)cc2N1CC(F)F ZINC000790619811 879890252 /nfs/dbraw/zinc/89/02/52/879890252.db2.gz TUQRMWGLDGBNHB-UHFFFAOYSA-N 0 2 395.387 3.616 20 10 GHCDLN COC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccccc3C)cs2)cc1 ZINC000915222452 886072161 /nfs/dbraw/zinc/07/21/61/886072161.db2.gz UIVBTZAQTAJPKO-UHFFFAOYSA-N 0 2 388.470 3.706 20 10 GHCDLN Cc1cc2c(cc1S(=O)(=O)Nc1cc(Cl)c(O)c(Cl)c1)OCO2 ZINC000794872647 888599409 /nfs/dbraw/zinc/59/94/09/888599409.db2.gz LCBNCRYDFAVYLS-UHFFFAOYSA-N 0 2 376.217 3.537 20 10 GHCDLN CCc1ccc(-c2csc(NS(=O)(=O)c3ccc(N(C)C)nc3)n2)s1 ZINC000811823250 890039376 /nfs/dbraw/zinc/03/93/76/890039376.db2.gz UMTKWTQTWFVWMB-UHFFFAOYSA-N 0 2 394.547 3.696 20 10 GHCDLN COc1cnc([C@H]2CCCN2Cc2ccc(N3CCCCC3)c(C)c2)[nH]c1=O ZINC000934278821 893520354 /nfs/dbraw/zinc/52/03/54/893520354.db2.gz IGOJFSSQCVRBJU-LJQANCHMSA-N 0 2 382.508 3.827 20 10 GHCDLN COc1cnc([C@H]2CCC[N@@H+]2Cc2ccc(N3CCCCC3)c(C)c2)[n-]c1=O ZINC000934278821 893520371 /nfs/dbraw/zinc/52/03/71/893520371.db2.gz IGOJFSSQCVRBJU-LJQANCHMSA-N 0 2 382.508 3.827 20 10 GHCDLN COc1cnc([C@H]2CCC[N@H+]2Cc2ccc(N3CCCCC3)c(C)c2)[n-]c1=O ZINC000934278821 893520388 /nfs/dbraw/zinc/52/03/88/893520388.db2.gz IGOJFSSQCVRBJU-LJQANCHMSA-N 0 2 382.508 3.827 20 10 GHCDLN O=S(=O)(Nc1nc(-c2ccco2)cs1)c1cnc(Cl)c(Cl)c1 ZINC000127261239 894487455 /nfs/dbraw/zinc/48/74/55/894487455.db2.gz HOSZNYUWPJMTSO-UHFFFAOYSA-N 0 2 376.246 3.906 20 10 GHCDLN Cc1cccc(C(=O)N2CCC[N@@H+](Cc3cc(Cl)c(F)cc3O)CC2)c1 ZINC000816484443 894851909 /nfs/dbraw/zinc/85/19/09/894851909.db2.gz CKPZHSNIHLBJDU-UHFFFAOYSA-N 0 2 376.859 3.841 20 10 GHCDLN Cc1cccc(C(=O)N2CCCN(Cc3cc(Cl)c(F)cc3O)CC2)c1 ZINC000816484443 894851922 /nfs/dbraw/zinc/85/19/22/894851922.db2.gz CKPZHSNIHLBJDU-UHFFFAOYSA-N 0 2 376.859 3.841 20 10 GHCDLN O=C(c1ccc(F)cc1)c1ccccc1NS(=O)(=O)c1ccc(Cl)nc1 ZINC001185639583 914004241 /nfs/dbraw/zinc/00/42/41/914004241.db2.gz DXBRXUNWRYRWKZ-UHFFFAOYSA-N 0 2 390.823 3.906 20 10 GHCDLN COc1c([O-])c(C[NH2+]C[C@H]2CCC[N@H+](C)[C@H]2c2cccs2)ccc1[N+](=O)[O-] ZINC000365795435 921170046 /nfs/dbraw/zinc/17/00/46/921170046.db2.gz NLHOVFXLDIWKJI-CXAGYDPISA-N 0 2 391.493 3.543 20 10 GHCDLN COc1cc(S(=O)(=O)Nc2nc(-c3cc(C)oc3C)cs2)ccc1F ZINC000190981068 906502210 /nfs/dbraw/zinc/50/22/10/906502210.db2.gz GHERHDFDJHEKOG-UHFFFAOYSA-N 0 2 382.438 3.968 20 10 GHCDLN CCOc1ccc(S(=O)(=O)Nc2nc(-c3ccccc3C)cs2)cn1 ZINC000781647090 907611574 /nfs/dbraw/zinc/61/15/74/907611574.db2.gz RNCGLOAQXAOVNQ-UHFFFAOYSA-N 0 2 375.475 3.713 20 10 GHCDLN COc1ccc(S(=O)(=O)Nc2nc3c(s2)COc2ccccc2-3)cc1F ZINC000192893668 907999796 /nfs/dbraw/zinc/99/97/96/907999796.db2.gz QIFZIJBYPRMPHH-UHFFFAOYSA-N 0 2 392.433 3.651 20 10 GHCDLN Cc1cc(-c2csc(NS(=O)(=O)c3ccc4c(c3)OCCO4)n2)c(C)o1 ZINC000194356426 908874753 /nfs/dbraw/zinc/87/47/53/908874753.db2.gz IOGFSVUMHNCOSJ-UHFFFAOYSA-N 0 2 392.458 3.592 20 10 GHCDLN COC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3cccs3)cs2)c(F)c1 ZINC000795611770 911415575 /nfs/dbraw/zinc/41/55/75/911415575.db2.gz TYYKCQDBBMFWBO-UHFFFAOYSA-N 0 2 398.462 3.598 20 10 GHCDLN COC(=O)Nc1ccc(S(=O)(=O)Nc2nc(-c3cccs3)cs2)cc1 ZINC000777665535 932768552 /nfs/dbraw/zinc/76/85/52/932768552.db2.gz IZCMVSXJGSUWTN-UHFFFAOYSA-N 0 2 395.487 3.851 20 10 GHCDLN C[N@H+](Cc1cnc(Cl)s1)Cc1cccc(I)c1[O-] ZINC001237775377 1042363866 /nfs/dbraw/zinc/36/38/66/1042363866.db2.gz FSUNZWITSRVHPM-UHFFFAOYSA-N 0 2 394.665 3.739 20 10 GHCDLN C[N@@H+](Cc1cnc(Cl)s1)Cc1cccc(I)c1[O-] ZINC001237775377 1042363867 /nfs/dbraw/zinc/36/38/67/1042363867.db2.gz FSUNZWITSRVHPM-UHFFFAOYSA-N 0 2 394.665 3.739 20 10 GHCDLN C[C@@H](Oc1c(=O)c2ccc(O)cc2oc1-c1ccc(O)c(O)c1)C1CCOCC1 ZINC001228364968 1032907234 /nfs/dbraw/zinc/90/72/34/1032907234.db2.gz DTLQLRVGACJKTM-GFCCVEGCSA-N 0 2 398.411 3.771 20 10 GHCDLN CCCOC[C@H](C)Oc1c(=O)c2ccc(O)cc2oc1-c1ccc(O)c(O)c1 ZINC001228369431 1032908867 /nfs/dbraw/zinc/90/88/67/1032908867.db2.gz PXDIAMHYCUJPJW-LBPRGKRZSA-N 0 2 386.400 3.771 20 10 GHCDLN O=S(=O)(Nc1nc(-c2ccc(F)c(F)c2)cs1)c1cncc(Cl)c1 ZINC000754693552 1022836237 /nfs/dbraw/zinc/83/62/37/1022836237.db2.gz KGQMFFZKPQYGFS-UHFFFAOYSA-N 0 2 387.820 3.938 20 10 GHCDLN O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(Br)c(Cl)c1 ZINC000754825838 1022916919 /nfs/dbraw/zinc/91/69/19/1022916919.db2.gz CINSDPSWQPXJMY-XYOKQWHBSA-N 0 2 377.625 3.564 20 10 GHCDLN CO[C@H]1CCCC[C@@H]1Oc1c(O)c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c21 ZINC001229704835 1033654367 /nfs/dbraw/zinc/65/43/67/1033654367.db2.gz UWQNTZRWWYPTQS-IRXDYDNUSA-N 0 2 398.411 3.913 20 10 GHCDLN O=C([O-])c1ccc(O)c(C[N@@H+]2CCn3nc(-c4ccc(Cl)cc4)cc3C2)c1 ZINC001231567308 1034716555 /nfs/dbraw/zinc/71/65/55/1034716555.db2.gz YOVOCIUKHTVHSC-UHFFFAOYSA-N 0 2 383.835 3.623 20 10 GHCDLN O=C([O-])c1ccc(O)c(C[N@H+]2CCn3nc(-c4ccc(Cl)cc4)cc3C2)c1 ZINC001231567308 1034716570 /nfs/dbraw/zinc/71/65/70/1034716570.db2.gz YOVOCIUKHTVHSC-UHFFFAOYSA-N 0 2 383.835 3.623 20 10 GHCDLN CN(C)c1ccc(N=Nc2ccc(NS(=O)(=O)c3cnn(C)c3)cc2)cc1 ZINC001259827370 1045314391 /nfs/dbraw/zinc/31/43/91/1045314391.db2.gz VDXBSZIWHYJYPC-UHFFFAOYSA-N 0 2 384.465 3.702 20 10 GHCDLN Oc1c(Br)cc(Br)cc1CNc1ccc2nn[nH]c2c1 ZINC001308314696 1049946828 /nfs/dbraw/zinc/94/68/28/1049946828.db2.gz WDYLQSZZQFWTPQ-UHFFFAOYSA-N 0 2 398.058 3.801 20 10 GHCDLN COc1c2ccccc2oc1C[NH2+]Cc1ccc(N2CCN(C)CC2)c(F)c1 ZINC001320685188 1055927628 /nfs/dbraw/zinc/92/76/28/1055927628.db2.gz KELGSVOWOOIOPE-UHFFFAOYSA-N 0 2 383.467 3.622 20 10 GHCDLN O=S(=O)(Nc1ccc(O)c(Cl)c1)c1ccc(C(F)(F)F)nc1Cl ZINC001347759119 1062633420 /nfs/dbraw/zinc/63/34/20/1062633420.db2.gz KNGAQRQQDMJAFV-UHFFFAOYSA-N 0 2 387.166 3.914 20 10 GHCDLN C[C@H](NC(=O)Nc1cc(F)cc(CNC(=O)C(F)(F)F)c1)c1ccccc1O ZINC001467124951 1067085385 /nfs/dbraw/zinc/08/53/85/1067085385.db2.gz QJBCFCTYNICVMZ-JTQLQIEISA-N 0 2 399.344 3.593 20 10 GHCDLN CC(C)(C)[C@@H]([NH2+]Cc1cc(Br)cc(Br)c1O)C(=O)[O-] ZINC000833426577 605750600 /nfs/dbraw/zinc/75/06/00/605750600.db2.gz ONSNBINBPRBHFC-NSHDSACASA-N 0 2 395.091 3.506 20 10 GHCDLN CCCN(Cc1ccccc1O)C(=O)C1=NN(c2ccc(F)cc2C)CC1=O ZINC000177678536 836989800 /nfs/dbraw/zinc/98/98/00/836989800.db2.gz UITXUKSROKJZTA-UHFFFAOYSA-N 0 2 383.423 3.783 20 10 GHCDLN Cc1nc(-c2cccc(NS(=O)(=O)c3cccc4nsnc43)c2)oc1C ZINC000614358661 844281534 /nfs/dbraw/zinc/28/15/34/844281534.db2.gz NXEOIITYBCRMCC-UHFFFAOYSA-N 0 2 386.458 3.764 20 10 GHCDLN C[C@@H](NC(=O)c1cc(F)cc(Cl)c1O)c1ccc(N2CCOCC2)cc1 ZINC000123512699 841784962 /nfs/dbraw/zinc/78/49/62/841784962.db2.gz AFYYUGPIKGIHJP-GFCCVEGCSA-N 0 2 378.831 3.512 20 10 GHCDLN O=[N+]([O-])c1c(F)cccc1S(=O)(=O)Nc1nc(-c2ccccc2F)cs1 ZINC000171155793 861662600 /nfs/dbraw/zinc/66/26/00/861662600.db2.gz AZZUKADNXJZWLR-UHFFFAOYSA-N 0 2 397.384 3.797 20 10 GHCDLN COC(=O)c1ccc(C)c(S(=O)(=O)Nc2nc(-c3cccs3)cs2)c1 ZINC000913072211 853038848 /nfs/dbraw/zinc/03/88/48/853038848.db2.gz ICSHYNZAEXIGQJ-UHFFFAOYSA-N 0 2 394.499 3.767 20 10 GHCDLN O=S(=O)(Nc1cccc(C2SCCS2)c1)c1cccc2nonc21 ZINC000765034473 859741678 /nfs/dbraw/zinc/74/16/78/859741678.db2.gz MZKRVLBYPFKOCS-UHFFFAOYSA-N 0 2 379.488 3.502 20 10 GHCDLN O=S(=O)(Nc1nc(-c2ccc3c(c2)OCO3)cs1)c1cccc(F)c1F ZINC000727243469 860011257 /nfs/dbraw/zinc/01/12/57/860011257.db2.gz LOQDSIHLMAMUDQ-UHFFFAOYSA-N 0 2 396.396 3.618 20 10 GHCDLN O=C(C1=NN(c2ccccc2)CC1=O)N(Cc1ccco1)Cc1ccccc1O ZINC000173670378 864952291 /nfs/dbraw/zinc/95/22/91/864952291.db2.gz DSCPGZHSELOKLH-UHFFFAOYSA-N 0 2 389.411 3.719 20 10 GHCDLN COC(=O)c1cc(S(=O)(=O)Nc2nc(-c3ccccc3F)cs2)cs1 ZINC000743047238 867782485 /nfs/dbraw/zinc/78/24/85/867782485.db2.gz ZKZXCWPLANMWJG-UHFFFAOYSA-N 0 2 398.462 3.598 20 10 GHCDLN Cc1sc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)nc1-c1ccccc1 ZINC000005332468 882248793 /nfs/dbraw/zinc/24/87/93/882248793.db2.gz SZKSNQMGUWXIMA-UHFFFAOYSA-N 0 2 375.431 3.828 20 10 GHCDLN O=C(c1ccccc1F)c1cc(Cl)ccc1NS(=O)(=O)C[C@@H]1CCCO1 ZINC001193248555 870973722 /nfs/dbraw/zinc/97/37/22/870973722.db2.gz BFQHDICRWIBIRA-ZDUSSCGKSA-N 0 2 397.855 3.631 20 10 GHCDLN CCc1nn(C)c(CC)c1S(=O)(=O)Nc1nc(-c2ccc(F)cc2)cs1 ZINC000766743728 871613001 /nfs/dbraw/zinc/61/30/01/871613001.db2.gz PNDNGPZETSKECO-UHFFFAOYSA-N 0 2 394.497 3.608 20 10 GHCDLN O=C(Cc1ccccc1F)N1CCN(Cc2cc(Cl)cc(Cl)c2O)CC1 ZINC000769132197 873833161 /nfs/dbraw/zinc/83/31/61/873833161.db2.gz KBBOFJDMVAPXEJ-UHFFFAOYSA-N 0 2 397.277 3.725 20 10 GHCDLN COc1ccc(F)cc1-c1csc(NS(=O)(=O)c2cc(C)oc2C)n1 ZINC000776302828 876226443 /nfs/dbraw/zinc/22/64/43/876226443.db2.gz WJGIWESUGAERIR-UHFFFAOYSA-N 0 2 382.438 3.968 20 10 GHCDLN COCc1ccc(S(=O)(=O)Nc2nc(-c3cc(C)oc3C)cs2)cc1 ZINC000774699783 912892341 /nfs/dbraw/zinc/89/23/41/912892341.db2.gz JEAPZCBDZUEPQB-UHFFFAOYSA-N 0 2 378.475 3.967 20 10 GHCDLN C[N@H+]1Cc2ccccc2[C@H](NC(=O)NCc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000807029443 885195072 /nfs/dbraw/zinc/19/50/72/885195072.db2.gz DUWHPWJHCKOWMR-MRXNPFEDSA-N 0 2 380.275 3.685 20 10 GHCDLN C[N@@H+]1Cc2ccccc2[C@H](NC(=O)NCc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000807029443 885195079 /nfs/dbraw/zinc/19/50/79/885195079.db2.gz DUWHPWJHCKOWMR-MRXNPFEDSA-N 0 2 380.275 3.685 20 10 GHCDLN COCc1cc(Cl)cc(S(=O)(=O)Nc2nc(-c3cccnc3)cs2)c1 ZINC000811823681 890038446 /nfs/dbraw/zinc/03/84/46/890038446.db2.gz WZSSOBBWAUAXOF-UHFFFAOYSA-N 0 2 395.893 3.806 20 10 GHCDLN COC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3ccc(F)cc3)cs2)s1 ZINC000917845143 892676787 /nfs/dbraw/zinc/67/67/87/892676787.db2.gz SEPKXBPROGKFKH-UHFFFAOYSA-N 0 2 398.462 3.598 20 10 GHCDLN Oc1c(CN2CCCC[C@H]2c2nnc(C3CCOCC3)o2)ccc(F)c1F ZINC000877476057 893632986 /nfs/dbraw/zinc/63/29/86/893632986.db2.gz SOPXIHZHNWJGFK-HNNXBMFYSA-N 0 2 379.407 3.675 20 10 GHCDLN O=C(c1ccc(O)cc1)C1CCN(Cc2ccc(Br)cc2O)CC1 ZINC000824541576 899701186 /nfs/dbraw/zinc/70/11/86/899701186.db2.gz DWTQRQMUJDKGIM-UHFFFAOYSA-N 0 2 390.277 3.955 20 10 GHCDLN CC(=O)c1ccc(S(=O)(=O)Nc2nc(-c3sc(C)nc3C)cs2)cc1 ZINC000193902436 908789758 /nfs/dbraw/zinc/78/97/58/908789758.db2.gz JLLUUQHIWRCDDL-UHFFFAOYSA-N 0 2 393.515 3.887 20 10 GHCDLN O=[N+]([O-])c1c(F)cccc1S(=O)(=O)Nc1nc(-c2cccs2)cs1 ZINC000194331980 908874467 /nfs/dbraw/zinc/87/44/67/908874467.db2.gz NCWCLQKPRWCSRK-UHFFFAOYSA-N 0 2 385.423 3.720 20 10 GHCDLN O=C(Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O)[C@@H](c1ccccn1)C1CC1 ZINC001178237342 908972127 /nfs/dbraw/zinc/97/21/27/908972127.db2.gz KHZIPENNBSDZHQ-OAQYLSRUSA-N 0 2 398.418 3.695 20 10 GHCDLN Cc1cc(NS(=O)(=O)c2cc([N+](=O)[O-])cc(Cl)c2F)c(C)c(C)c1O ZINC000795352084 910033124 /nfs/dbraw/zinc/03/31/24/910033124.db2.gz OFHQGLBTOWKMOP-UHFFFAOYSA-N 0 2 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