smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name S=C(Nc1ccccc1)Sc1ccc(Cl)cc1 ZINC000001661301 567840429 /nfs/dbraw/zinc/84/04/29/567840429.db2.gz GYDVEUINDWKQLV-UHFFFAOYSA-N 0 2 279.817 4.829 40 0 CJABLN CC(C)(C)c1ccc(OC(=S)Nc2ccccc2)cc1 ZINC000005714849 567859698 /nfs/dbraw/zinc/85/96/98/567859698.db2.gz ITICEEOOQXSXOI-UHFFFAOYSA-N 0 2 285.412 4.760 40 0 CJABLN CSc1ccc(NC(=S)SC(C)C)cc1Cl ZINC000005732975 170134772 /nfs/dbraw/zinc/13/47/72/170134772.db2.gz IBCJWGQNUMMXCO-UHFFFAOYSA-N 0 2 291.894 4.900 40 0 CJABLN Cc1ccc(NC(=S)SCc2ccco2)cc1Cl ZINC000006488196 170205305 /nfs/dbraw/zinc/20/53/05/170205305.db2.gz FWOWEFDSLVJYGU-UHFFFAOYSA-N 0 2 297.832 4.872 40 0 CJABLN Fc1ccc(CSC(=S)Nc2cccc(F)c2)cc1 ZINC000006511665 534471230 /nfs/dbraw/zinc/47/12/30/534471230.db2.gz FTADPTNWGQDBRB-UHFFFAOYSA-N 0 2 295.379 4.595 40 0 CJABLN CSc1ccccc1NC(=S)Nc1ccc(C)cc1 ZINC000006966311 170259685 /nfs/dbraw/zinc/25/96/85/170259685.db2.gz WOOJKARBNHBWBL-UHFFFAOYSA-N 0 2 288.441 4.526 40 0 CJABLN S=C(Nc1ccccc1)O[C@@H]1CC[C@@H]2CCCC[C@@H]2C1 ZINC000016490074 566971580 /nfs/dbraw/zinc/97/15/80/566971580.db2.gz UKHKQZCKYSOHDH-SQWLQELKSA-N 0 2 289.444 4.759 40 0 CJABLN S=C(Nc1ccccc1)O[C@@H]1CC[C@H]2CCCC[C@@H]2C1 ZINC000016490084 566971007 /nfs/dbraw/zinc/97/10/07/566971007.db2.gz UKHKQZCKYSOHDH-IIAWOOMASA-N 0 2 289.444 4.759 40 0 CJABLN O=C(Nc1ccc(S)cc1)Nc1cccc2ccccc21 ZINC000016544984 567872844 /nfs/dbraw/zinc/87/28/44/567872844.db2.gz QHIISLKUHRKPRC-UHFFFAOYSA-N 0 2 294.379 4.773 40 0 CJABLN O=C(Nc1ccccc1S)Nc1cccc2ccccc21 ZINC000016544997 567872945 /nfs/dbraw/zinc/87/29/45/567872945.db2.gz OYEXUPREXUDZOH-UHFFFAOYSA-N 0 2 294.379 4.773 40 0 CJABLN CCSc1ccccc1NC(=S)Nc1ccccc1 ZINC000044903470 175274960 /nfs/dbraw/zinc/27/49/60/175274960.db2.gz AMIMOUSJBUREAI-UHFFFAOYSA-N 0 2 288.441 4.608 40 0 CJABLN Cc1cccc2sc(Nc3nc4ccccc4s3)nc21 ZINC000057352453 566979955 /nfs/dbraw/zinc/97/99/55/566979955.db2.gz FZLUWXUNNZVFGB-UHFFFAOYSA-N 0 2 297.408 4.958 40 0 CJABLN Cc1ccc2nc(Nc3nc4ccccc4s3)sc2c1 ZINC000057352454 566979079 /nfs/dbraw/zinc/97/90/79/566979079.db2.gz PCZGKTBQLCQZLB-UHFFFAOYSA-N 0 2 297.408 4.958 40 0 CJABLN CC(C)CO[C@@H](CC(C)C)c1ccc(S)cc1 ZINC000072220259 567921945 /nfs/dbraw/zinc/92/19/45/567921945.db2.gz DSFJFIGRUXLIKS-HNNXBMFYSA-N 0 2 252.423 4.735 40 0 CJABLN CC(C)CO[C@H](CC(C)C)c1ccc(S)cc1 ZINC000072220260 567921489 /nfs/dbraw/zinc/92/14/89/567921489.db2.gz DSFJFIGRUXLIKS-OAHLLOKOSA-N 0 2 252.423 4.735 40 0 CJABLN Oc1c(Cl)cc(Cl)cc1-c1nc2ccccc2s1 ZINC000146797973 567945255 /nfs/dbraw/zinc/94/52/55/567945255.db2.gz DZRFUSGQGDAFAN-UHFFFAOYSA-N 0 2 296.178 4.976 40 0 CJABLN Oc1c2c(Cl)csc2c(Cl)cc1Cl ZINC000228954399 570373261 /nfs/dbraw/zinc/37/32/61/570373261.db2.gz FYBRHSUSJALDCC-UHFFFAOYSA-N 0 2 253.537 4.567 40 0 CJABLN S=C(Nc1ccccc1)O[C@@H]1CC[C@H]2CCCC[C@H]2C1 ZINC000254735728 567930834 /nfs/dbraw/zinc/93/08/34/567930834.db2.gz UKHKQZCKYSOHDH-IJEWVQPXSA-N 0 2 289.444 4.759 40 0 CJABLN S=C(Nc1ccccc1)O[C@@H]1CC[C@@H]2CCCC[C@H]2C1 ZINC000254735729 567930743 /nfs/dbraw/zinc/93/07/43/567930743.db2.gz UKHKQZCKYSOHDH-OFQRWUPVSA-N 0 2 289.444 4.759 40 0 CJABLN CCc1ccc(NCc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000409111087 567934106 /nfs/dbraw/zinc/93/41/06/567934106.db2.gz ATXDYDFLMATFCM-UHFFFAOYSA-N 0 2 296.197 4.874 40 0 CJABLN Cc1ccccc1NCc1cc(Cl)c(O)c(Cl)c1 ZINC000409111749 567933995 /nfs/dbraw/zinc/93/39/95/567933995.db2.gz DUTWIQAVOAOWQC-UHFFFAOYSA-N 0 2 282.170 4.620 40 0 CJABLN Cc1cccc(NCc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000409113663 327613699 /nfs/dbraw/zinc/61/36/99/327613699.db2.gz FHKJUTLGSATHFK-UHFFFAOYSA-N 0 2 282.170 4.620 40 0 CJABLN Cc1ccc(NCc2cc(Cl)c(O)c(Cl)c2)c(C)c1 ZINC000409115493 261140109 /nfs/dbraw/zinc/14/01/09/261140109.db2.gz RUPGUYVXRAQGSO-UHFFFAOYSA-N 0 2 296.197 4.928 40 0 CJABLN Cc1cccc(NCc2cc(Cl)c(O)c(Cl)c2)c1C ZINC000409115666 261139874 /nfs/dbraw/zinc/13/98/74/261139874.db2.gz KHUPHAZHCDSOAP-UHFFFAOYSA-N 0 2 296.197 4.928 40 0 CJABLN Cc1ccc(NCc2cc(Cl)c(O)c(Cl)c2)cc1 ZINC000409117360 261138192 /nfs/dbraw/zinc/13/81/92/261138192.db2.gz XNPZRAZDSYDNHX-UHFFFAOYSA-N 0 2 282.170 4.620 40 0 CJABLN Cc1ccc(C)c(NCc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000409119413 567934475 /nfs/dbraw/zinc/93/44/75/567934475.db2.gz SKMKKUAVOFJLEN-UHFFFAOYSA-N 0 2 296.197 4.928 40 0 CJABLN CCc1ccccc1NCc1cc(Cl)c(O)c(Cl)c1 ZINC000409119990 567934483 /nfs/dbraw/zinc/93/44/83/567934483.db2.gz RUWCHZSNNFCUEE-UHFFFAOYSA-N 0 2 296.197 4.874 40 0 CJABLN Cc1ccc(NCc2cc(Cl)c(O)c(Cl)c2)cc1C ZINC000409120820 567934546 /nfs/dbraw/zinc/93/45/46/567934546.db2.gz UTSVEWSUMPHEPW-UHFFFAOYSA-N 0 2 296.197 4.928 40 0 CJABLN