smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1nc(CSCc2c(Cl)cccc2Cl)[nH]c2ccsc21 ZINC000046806602 205138284 /nfs/dbraw/zinc/13/82/84/205138284.db2.gz LJCQNWGLIFORFA-UHFFFAOYSA-N 0 2 357.287 4.725 20 0 FJADLN O=c1nc(CSc2ccc(-c3ccccc3)cc2)[nH]c2ccsc21 ZINC000071962602 221390290 /nfs/dbraw/zinc/39/02/90/221390290.db2.gz SWHQTDQHOPUCEA-UHFFFAOYSA-N 0 2 350.468 4.944 20 0 FJADLN Cc1c(Cl)cc(NC(=O)c2cc(F)c(F)c(O)c2F)cc1Cl ZINC000647743277 568308137 /nfs/dbraw/zinc/30/81/37/568308137.db2.gz KXCFBHQZULBCAU-UHFFFAOYSA-N 0 2 350.123 4.677 20 0 FJADLN CCN(C(=O)N=c1nc(C(C)(C)C)[nH]s1)[C@H](C)c1cc2ccccc2o1 ZINC000604801224 568370888 /nfs/dbraw/zinc/37/08/88/568370888.db2.gz RGTWJYPFLGUZOP-GFCCVEGCSA-N 0 2 372.494 4.619 20 0 FJADLN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(C)cc2C)C1 ZINC000006429670 210088985 /nfs/dbraw/zinc/08/89/85/210088985.db2.gz SCZOXLIOIKPMJQ-LDADJPATSA-N 0 2 372.468 4.926 20 0 FJADLN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C/c2ccc(C)cc2C)C1 ZINC000006429670 210088988 /nfs/dbraw/zinc/08/89/88/210088988.db2.gz SCZOXLIOIKPMJQ-LDADJPATSA-N 0 2 372.468 4.926 20 0 FJADLN Cc1c(-c2ccccc2)sc2[nH]c(-c3ccc(O)c(Cl)c3)nc(=O)c12 ZINC000115515684 206097072 /nfs/dbraw/zinc/09/70/72/206097072.db2.gz SYRJOSXFWMDPKP-UHFFFAOYSA-N 0 2 368.845 4.986 20 0 FJADLN COC(=O)c1scc(C)c1NC(=O)c1cc(C2CC2)nc2ccccc21 ZINC000186911947 568014272 /nfs/dbraw/zinc/01/42/72/568014272.db2.gz ZFUDQQPBOOZGJZ-UHFFFAOYSA-N 0 2 366.442 4.521 20 0 FJADLN O=c1nc(CSCc2ccc(Br)cc2)[nH]c2ccsc21 ZINC000603770791 568162093 /nfs/dbraw/zinc/16/20/93/568162093.db2.gz MVSXCZICDUVMOR-UHFFFAOYSA-N 0 2 367.293 4.593 20 0 FJADLN CSc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1 ZINC000014871295 211102536 /nfs/dbraw/zinc/10/25/36/211102536.db2.gz ZWHMBPZWCFABKK-UHFFFAOYSA-N 0 2 354.305 4.578 20 0 FJADLN Cc1c(COc2ccccc2)cccc1NC(=O)c1cc(F)c(O)c(F)c1 ZINC000186845854 567991702 /nfs/dbraw/zinc/99/17/02/567991702.db2.gz SBGYYZJUAOSWNE-UHFFFAOYSA-N 0 2 369.367 4.810 20 0 FJADLN O=C(Nc1c(O)c(Cl)cc(Cl)c1Cl)c1cc(F)c(O)c(F)c1 ZINC000186984332 568036188 /nfs/dbraw/zinc/03/61/88/568036188.db2.gz CENWIGPWWPNHDX-UHFFFAOYSA-N 0 2 368.550 4.589 20 0 FJADLN O=c1nc(CSCc2ccco2)[nH]c2cc(-c3ccc(F)cc3)sc21 ZINC000603451861 568099605 /nfs/dbraw/zinc/09/96/05/568099605.db2.gz KGSPYFFJYGNHRQ-UHFFFAOYSA-N 0 2 372.446 4.817 20 0 FJADLN COc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1Cl ZINC000020627270 568244836 /nfs/dbraw/zinc/24/48/36/568244836.db2.gz WABBGVKFXRSLDW-UHFFFAOYSA-N 0 2 372.682 4.518 20 0 FJADLN CCCCN(C(=O)N=c1nc(C(C)(C)C)[nH]s1)[C@H](C)c1ccc(C)o1 ZINC000604801077 568370801 /nfs/dbraw/zinc/37/08/01/568370801.db2.gz XYOLZBLUOXKKQW-CYBMUJFWSA-N 0 2 364.515 4.554 20 0 FJADLN O=S(=O)(Nc1ccc(Cl)cc1C(F)(F)F)c1ccccc1Cl ZINC000007405733 210095046 /nfs/dbraw/zinc/09/50/46/210095046.db2.gz XPUSCYUJTLEEOI-UHFFFAOYSA-N 0 2 370.179 4.813 20 0 FJADLN CCN(C(=O)N=c1nc(C(C)(C)C)[nH]s1)[C@@H](C)c1cc2ccccc2o1 ZINC000604801225 568370826 /nfs/dbraw/zinc/37/08/26/568370826.db2.gz RGTWJYPFLGUZOP-LBPRGKRZSA-N 0 2 372.494 4.619 20 0 FJADLN O=C([O-])C/C(=C/c1c[nH+]c2ccc(Cl)cn12)c1nc2ccccc2s1 ZINC000606157004 568676924 /nfs/dbraw/zinc/67/69/24/568676924.db2.gz JZZXWVOYKGYDBC-XFFZJAGNSA-N 0 2 369.833 4.613 20 0 FJADLN CC[N@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(C)c(C)c2)C1 ZINC000044024058 205105045 /nfs/dbraw/zinc/10/50/45/205105045.db2.gz OISNJWWKFQWLBF-PDGQHHTCSA-N 0 2 372.468 4.926 20 0 FJADLN CC[N@@H+]1Cc2c(nc3ccccc3c2C(=O)[O-])/C(=C\c2ccc(C)c(C)c2)C1 ZINC000044024058 205105049 /nfs/dbraw/zinc/10/50/49/205105049.db2.gz OISNJWWKFQWLBF-PDGQHHTCSA-N 0 2 372.468 4.926 20 0 FJADLN O=c1nc(C(F)(F)c2ccc(F)cc2)[nH]c2sc3c(c21)CCCCC3 ZINC000521419708 567976691 /nfs/dbraw/zinc/97/66/91/567976691.db2.gz RNDSACDYNDQFFR-UHFFFAOYSA-N 0 2 364.392 4.945 20 0 FJADLN O=C(Nc1ccc(COCc2ccccc2)cc1)c1cc(F)c(O)c(F)c1 ZINC000186833027 567986925 /nfs/dbraw/zinc/98/69/25/567986925.db2.gz IJPJXYQEXSJLIC-UHFFFAOYSA-N 0 2 369.367 4.640 20 0 FJADLN COc1cc(Oc2ccccc2)ccc1NC(=O)c1cc(F)c(O)c(F)c1 ZINC000186895104 568002992 /nfs/dbraw/zinc/00/29/92/568002992.db2.gz MYBIMVHVKCYQBQ-UHFFFAOYSA-N 0 2 371.339 4.724 20 0 FJADLN CSc1ccccc1NS(=O)(=O)c1cc(Cl)sc1Cl ZINC000020627259 568244856 /nfs/dbraw/zinc/24/48/56/568244856.db2.gz UFBBVHPNLQIOEM-UHFFFAOYSA-N 0 2 354.305 4.578 20 0 FJADLN Cc1c(Cl)cccc1NS(=O)(=O)c1c(Cl)cccc1Cl ZINC000016101611 568136201 /nfs/dbraw/zinc/13/62/01/568136201.db2.gz YRECZVTXHGCEJV-UHFFFAOYSA-N 0 2 350.654 4.756 20 0 FJADLN O=C(CC/C=C\c1ccccc1)N=c1nc(-c2ccccc2Cl)[nH]s1 ZINC000606197543 568716799 /nfs/dbraw/zinc/71/67/99/568716799.db2.gz AMYZBQJDNCTEOD-WMZJFQQLSA-N 0 2 369.877 4.713 20 0 FJADLN O=C(CC/C=C/c1ccccc1)N=c1nc(-c2ccccc2Cl)[nH]s1 ZINC000606197542 568716587 /nfs/dbraw/zinc/71/65/87/568716587.db2.gz AMYZBQJDNCTEOD-ONNFQVAWSA-N 0 2 369.877 4.713 20 0 FJADLN O=C(N=c1ccc(C2CC2)n[nH]1)c1sc2cc(Cl)ccc2c1Cl ZINC000604708034 568354188 /nfs/dbraw/zinc/35/41/88/568354188.db2.gz QLMDATKUFYZNIT-UHFFFAOYSA-N 0 2 364.257 4.550 20 0 FJADLN Cc1cc2cccnc2c(S(=O)(=O)Nc2ccccc2OC(C)(C)C)c1 ZINC000604305886 568247464 /nfs/dbraw/zinc/24/74/64/568247464.db2.gz JCTGMIQRHYLVBF-UHFFFAOYSA-N 0 2 370.474 4.521 20 0 FJADLN CCCCN(C(=O)N=c1nc(C(C)(C)C)[nH]s1)[C@@H](C)c1ccc(C)o1 ZINC000604801083 568370765 /nfs/dbraw/zinc/37/07/65/568370765.db2.gz XYOLZBLUOXKKQW-ZDUSSCGKSA-N 0 2 364.515 4.554 20 0 FJADLN COc1ccccc1-c1cccc(NC(=O)c2cc(F)c(O)c(F)c2)c1 ZINC000186802573 567984834 /nfs/dbraw/zinc/98/48/34/567984834.db2.gz GBHYAUIBAAYYKI-UHFFFAOYSA-N 0 2 355.340 4.598 20 0 FJADLN Cc1cccnc1NS(=O)(=O)c1ccc(Oc2ccccc2Cl)cc1 ZINC000604930126 568398184 /nfs/dbraw/zinc/39/81/84/568398184.db2.gz PXRWPXIMCIJENL-UHFFFAOYSA-N 0 2 374.849 4.637 20 0 FJADLN COc1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)sc1Cl ZINC000020626982 220337904 /nfs/dbraw/zinc/33/79/04/220337904.db2.gz JKDQKKMMZWTGEL-UHFFFAOYSA-N 0 2 372.682 4.518 20 0 FJADLN Cc1nc(C(C)(C)NC(=O)NCC(C)(C)c2ccc(C)cc2)sc1C ZINC000605971496 568014273 /nfs/dbraw/zinc/01/42/73/568014273.db2.gz QVXHQEAGVLFPRS-UHFFFAOYSA-N 0 2 359.539 4.580 20 0 FJADLN CC(C)(C)OCc1cc(CNC(=O)N[C@H](c2ccccc2)C(C)(C)C)no1 ZINC000188801581 568014367 /nfs/dbraw/zinc/01/43/67/568014367.db2.gz ZPVQIEXOIDQMNB-GOSISDBHSA-N 0 2 373.497 4.576 20 0 FJADLN CC(C)Cc1csc2[nH]c(C(F)(F)c3ccc(F)cc3)nc(=O)c12 ZINC000521419613 567976433 /nfs/dbraw/zinc/97/64/33/567976433.db2.gz BUHOVTMXIBYCLJ-UHFFFAOYSA-N 0 2 352.381 4.875 20 0 FJADLN Cc1cc(OCc2ccccc2)ccc1NC(=O)c1c(O)cc(F)cc1F ZINC000605022435 568525764 /nfs/dbraw/zinc/52/57/64/568525764.db2.gz BMBADWKMNHZKJT-UHFFFAOYSA-N 0 2 369.367 4.810 20 0 FJADLN O=C([O-])C/C(=C\c1c[nH+]c2ccc(Cl)cn12)c1nc2ccccc2s1 ZINC000606157005 568676852 /nfs/dbraw/zinc/67/68/52/568676852.db2.gz JZZXWVOYKGYDBC-YRNVUSSQSA-N 0 2 369.833 4.613 20 0 FJADLN Cc1c(CSC(C)C)cccc1NC(=O)c1cc(F)c(O)c(F)c1 ZINC000186834093 567992702 /nfs/dbraw/zinc/99/27/02/567992702.db2.gz JSIAFAVLZJVEMK-UHFFFAOYSA-N 0 2 351.418 4.873 20 0 FJADLN Cc1ccccc1CNc1ccccc1NC(=O)c1cc(F)c(O)c(F)c1 ZINC000186989594 568039012 /nfs/dbraw/zinc/03/90/12/568039012.db2.gz CXKDOUMAGQEBJZ-UHFFFAOYSA-N 0 2 368.383 4.843 20 0 FJADLN Cc1nn(C(C)C)c(C)c1S(=O)(=O)Nc1ccccc1-c1ccccc1 ZINC000604303732 568244907 /nfs/dbraw/zinc/24/49/07/568244907.db2.gz GXGFMOVIXPMHJT-UHFFFAOYSA-N 0 2 369.490 4.549 20 0 FJADLN Cc1nc(SCc2nc(=O)c3sccc3[nH]2)n(C2CCCCC2)c1C ZINC000024932704 568271333 /nfs/dbraw/zinc/27/13/33/568271333.db2.gz DJMGZXQIIRZRQW-UHFFFAOYSA-N 0 2 374.535 4.595 20 0 FJADLN Cc1ccc(Cl)cc1NS(=O)(=O)c1cc(Cl)sc1Cl ZINC000020627403 220337437 /nfs/dbraw/zinc/33/74/37/220337437.db2.gz NVFSIDYVCMRUSL-UHFFFAOYSA-N 0 2 356.683 4.818 20 0 FJADLN O=S(=O)(Nc1ccc(F)c(Cl)c1)c1cc(Cl)sc1Cl ZINC000020627189 220337501 /nfs/dbraw/zinc/33/75/01/220337501.db2.gz AYTRFBJRTNBBEI-UHFFFAOYSA-N 0 2 360.646 4.648 20 0 FJADLN O=C(Nc1ccccc1COc1ccccc1)c1cc(F)c(O)c(F)c1 ZINC000186673254 567966868 /nfs/dbraw/zinc/96/68/68/567966868.db2.gz WQCNLXWRBOHUKT-UHFFFAOYSA-N 0 2 355.340 4.502 20 0 FJADLN Cc1cc(Cl)ccc1NS(=O)(=O)c1cc(Cl)sc1Cl ZINC000020626998 568244809 /nfs/dbraw/zinc/24/48/09/568244809.db2.gz PIGHIWQIEYELCT-UHFFFAOYSA-N 0 2 356.683 4.818 20 0 FJADLN O=C(N=c1ccc(C2CC2)n[nH]1)c1sc2cccc(Cl)c2c1Cl ZINC000604707757 568354093 /nfs/dbraw/zinc/35/40/93/568354093.db2.gz JRGZDYGODLLPIZ-UHFFFAOYSA-N 0 2 364.257 4.550 20 0 FJADLN