smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C/C=C/Cc1cc(Cl)c(O)c(Cl)c1 ZINC000001577729 342704018 /nfs/dbraw/zinc/70/40/18/342704018.db2.gz ZDAADUSMCDCYMY-NSCUHMNNSA-N 0 2 217.095 3.818 40 0 BHABLN CCSC(=S)Nc1ccc(Cl)cc1 ZINC000001688742 342709171 /nfs/dbraw/zinc/70/91/71/342709171.db2.gz UAFPVNYQHGIWIN-UHFFFAOYSA-N 0 2 231.773 3.790 40 0 BHABLN Fc1ccc(-c2ccc(S)cc2)cc1 ZINC000004264601 357337455 /nfs/dbraw/zinc/33/74/55/357337455.db2.gz HKHDKANLOZASGR-UHFFFAOYSA-N 0 2 204.269 3.781 40 0 BHABLN O=Nc1c(O)c(Cl)cc2ccccc21 ZINC000004683067 384074244 /nfs/dbraw/zinc/07/42/44/384074244.db2.gz IMBVZFAHRNBEQF-UHFFFAOYSA-N 0 2 207.616 3.597 40 0 BHABLN S=C(Nc1ccccc1)OCc1cccs1 ZINC000006276909 183311012 /nfs/dbraw/zinc/31/10/12/183311012.db2.gz XGXZVYKTLFILMM-UHFFFAOYSA-N 0 2 249.360 3.662 40 0 BHABLN COc1ccc(-c2cccc(S)c2)cc1 ZINC000015441817 175034849 /nfs/dbraw/zinc/03/48/49/175034849.db2.gz AWVPPIYPUQACLI-UHFFFAOYSA-N 0 2 216.305 3.651 40 0 BHABLN Fc1ccc(-c2cccc(S)c2)cc1 ZINC000015441826 342896290 /nfs/dbraw/zinc/89/62/90/342896290.db2.gz GFZKWDDPZFJWHP-UHFFFAOYSA-N 0 2 204.269 3.781 40 0 BHABLN COc1cccc(-c2cccc(S)c2)c1 ZINC000015441830 175234938 /nfs/dbraw/zinc/23/49/38/175234938.db2.gz SLCFGQIMWUUXBF-UHFFFAOYSA-N 0 2 216.305 3.651 40 0 BHABLN Fc1cccc(-c2ccc(S)cc2)c1 ZINC000015441847 180993118 /nfs/dbraw/zinc/99/31/18/180993118.db2.gz OLLFWUIHOCDKAX-UHFFFAOYSA-N 0 2 204.269 3.781 40 0 BHABLN Fc1cccc(-c2cccc(S)c2)c1 ZINC000015441848 180993269 /nfs/dbraw/zinc/99/32/69/180993269.db2.gz LTZFHSPKQIITEU-UHFFFAOYSA-N 0 2 204.269 3.781 40 0 BHABLN Cc1ccc(C(=O)Nc2ccc(S)cc2)cc1 ZINC000016292044 384456995 /nfs/dbraw/zinc/45/69/95/384456995.db2.gz ODVNICKLJWUQOW-UHFFFAOYSA-N 0 2 243.331 3.536 40 0 BHABLN S=C(Nc1ccccc1)OCc1ccccc1 ZINC000016480305 183311747 /nfs/dbraw/zinc/31/17/47/183311747.db2.gz NPJFCJUNDYTOCB-UHFFFAOYSA-N 0 2 243.331 3.600 40 0 BHABLN O=C(Nc1ccccc1)Nc1ccc(S)cc1 ZINC000016489623 182376141 /nfs/dbraw/zinc/37/61/41/182376141.db2.gz YNOLRXVVELHXMV-UHFFFAOYSA-N 0 2 244.319 3.619 40 0 BHABLN O=C(Nc1ccccc1)Nc1ccccc1S ZINC000016489665 182375917 /nfs/dbraw/zinc/37/59/17/182375917.db2.gz QAUYDNWQNRMCIU-UHFFFAOYSA-N 0 2 244.319 3.619 40 0 BHABLN C/C=C\Cc1cc(Cl)c(O)c(Cl)c1 ZINC000017149504 384835056 /nfs/dbraw/zinc/83/50/56/384835056.db2.gz ZDAADUSMCDCYMY-IHWYPQMZSA-N 0 2 217.095 3.818 40 0 BHABLN FC(F)(F)c1cc(=S)c2ccccc2[nH]1 ZINC000020286579 384610958 /nfs/dbraw/zinc/61/09/58/384610958.db2.gz OANLPKWPLHCORW-UHFFFAOYSA-N 0 2 229.226 3.542 40 0 BHABLN COc1ccc(-c2ccccc2)cc1S ZINC000031669930 175035375 /nfs/dbraw/zinc/03/53/75/175035375.db2.gz JVIFEPDYGWVEIW-UHFFFAOYSA-N 0 2 216.305 3.651 40 0 BHABLN CC(C)c1ccc(S)c(Br)c1 ZINC000036533006 357331158 /nfs/dbraw/zinc/33/11/58/357331158.db2.gz TXXSMHMOXWRZDY-UHFFFAOYSA-N 0 2 231.158 3.861 40 0 BHABLN Sc1ccc(OCc2ccccc2)cc1 ZINC000038852910 491110245 /nfs/dbraw/zinc/11/02/45/491110245.db2.gz YPRTZLQGVTVHBN-UHFFFAOYSA-N 0 2 216.305 3.554 40 0 BHABLN Sc1ccc(Br)c2ccccc12 ZINC000039213480 350331585 /nfs/dbraw/zinc/33/15/85/350331585.db2.gz BQGIJORGYRANHR-UHFFFAOYSA-N 0 2 239.137 3.891 40 0 BHABLN Sc1ccc(OC2CCCCC2)cc1 ZINC000040571372 384157668 /nfs/dbraw/zinc/15/76/68/384157668.db2.gz IYSFNNSVGFOLFX-UHFFFAOYSA-N 0 2 208.326 3.687 40 0 BHABLN CO[C@@H](CC(C)C)c1ccc(S)cc1 ZINC000072220237 259318809 /nfs/dbraw/zinc/31/88/09/259318809.db2.gz SMWFIAQFQOSWFR-LBPRGKRZSA-N 0 2 210.342 3.709 40 0 BHABLN CO[C@H](CC(C)C)c1ccc(S)cc1 ZINC000072220238 259319109 /nfs/dbraw/zinc/31/91/09/259319109.db2.gz SMWFIAQFQOSWFR-GFCCVEGCSA-N 0 2 210.342 3.709 40 0 BHABLN CCCC[C@H](OC)c1ccc(S)cc1 ZINC000072220239 259318954 /nfs/dbraw/zinc/31/89/54/259318954.db2.gz KLPVHOBQQNOVQQ-LBPRGKRZSA-N 0 2 210.342 3.853 40 0 BHABLN CCCC[C@@H](OC)c1ccc(S)cc1 ZINC000072220240 259319046 /nfs/dbraw/zinc/31/90/46/259319046.db2.gz KLPVHOBQQNOVQQ-GFCCVEGCSA-N 0 2 210.342 3.853 40 0 BHABLN CCO[C@@H](c1ccc(S)cc1)C(C)C ZINC000072220247 259318740 /nfs/dbraw/zinc/31/87/40/259318740.db2.gz WTFBPENOIMODCY-GFCCVEGCSA-N 0 2 210.342 3.709 40 0 BHABLN CCO[C@H](c1ccc(S)cc1)C(C)C ZINC000072220248 259318769 /nfs/dbraw/zinc/31/87/69/259318769.db2.gz WTFBPENOIMODCY-LBPRGKRZSA-N 0 2 210.342 3.709 40 0 BHABLN CCC[C@H](OCC)c1ccc(S)cc1 ZINC000072220249 259319079 /nfs/dbraw/zinc/31/90/79/259319079.db2.gz QNHZOOFOELMSOF-LBPRGKRZSA-N 0 2 210.342 3.853 40 0 BHABLN CCC[C@@H](OCC)c1ccc(S)cc1 ZINC000072220250 259318803 /nfs/dbraw/zinc/31/88/03/259318803.db2.gz QNHZOOFOELMSOF-GFCCVEGCSA-N 0 2 210.342 3.853 40 0 BHABLN CC(C)CO[C@@H](C)c1ccc(S)cc1 ZINC000072220253 259318730 /nfs/dbraw/zinc/31/87/30/259318730.db2.gz QVJBFQYSLLLLST-JTQLQIEISA-N 0 2 210.342 3.709 40 0 BHABLN CC(C)CO[C@H](C)c1ccc(S)cc1 ZINC000072220254 259318840 /nfs/dbraw/zinc/31/88/40/259318840.db2.gz QVJBFQYSLLLLST-SNVBAGLBSA-N 0 2 210.342 3.709 40 0 BHABLN COc1ccc(-c2cccc(S)c2)cc1F ZINC000095728316 175034781 /nfs/dbraw/zinc/03/47/81/175034781.db2.gz LJWIVYAVBMLNEN-UHFFFAOYSA-N 0 2 234.295 3.790 40 0 BHABLN COc1ccc(F)cc1-c1ccc(S)cc1 ZINC000095728319 175127376 /nfs/dbraw/zinc/12/73/76/175127376.db2.gz NYHLFCPWFQTVNC-UHFFFAOYSA-N 0 2 234.295 3.790 40 0 BHABLN COc1ccc(F)cc1-c1cccc(S)c1 ZINC000095728321 175127211 /nfs/dbraw/zinc/12/72/11/175127211.db2.gz QVSICGBWRGIEAM-UHFFFAOYSA-N 0 2 234.295 3.790 40 0 BHABLN COc1ccccc1-c1ccc(S)cc1 ZINC000095728349 175310310 /nfs/dbraw/zinc/31/03/10/175310310.db2.gz ZCCWNCJCOZNSDF-UHFFFAOYSA-N 0 2 216.305 3.651 40 0 BHABLN COc1ccccc1-c1cccc(S)c1 ZINC000095728352 175310230 /nfs/dbraw/zinc/31/02/30/175310230.db2.gz JIYDRBFJTKMVKS-UHFFFAOYSA-N 0 2 216.305 3.651 40 0 BHABLN Sc1cccc(OCc2ccccc2)c1 ZINC000095728949 187800331 /nfs/dbraw/zinc/80/03/31/187800331.db2.gz ZXDKMWKLTPCOOG-UHFFFAOYSA-N 0 2 216.305 3.554 40 0 BHABLN CCCCOc1c(C)cc(S)cc1C ZINC000095731695 350660745 /nfs/dbraw/zinc/66/07/45/350660745.db2.gz ZCNRLPLTVLUABD-UHFFFAOYSA-N 0 2 210.342 3.771 40 0 BHABLN Cc1cc(S)cc(C)c1OCC(C)C ZINC000095731701 178217070 /nfs/dbraw/zinc/21/70/70/178217070.db2.gz AZPAVNWNUIANJW-UHFFFAOYSA-N 0 2 210.342 3.627 40 0 BHABLN CCCCOc1cc(C)c(S)c(C)c1 ZINC000095732578 168915327 /nfs/dbraw/zinc/91/53/27/168915327.db2.gz HRCBZJNLQRUZNY-UHFFFAOYSA-N 0 2 210.342 3.771 40 0 BHABLN Cc1cc(OCC(C)C)cc(C)c1S ZINC000095732587 178209469 /nfs/dbraw/zinc/20/94/69/178209469.db2.gz DMIVSOZNGRJGIT-UHFFFAOYSA-N 0 2 210.342 3.627 40 0 BHABLN CCCCCOc1ccc(S)cc1C ZINC000095732595 385881057 /nfs/dbraw/zinc/88/10/57/385881057.db2.gz BZZXICGRCWPTTK-UHFFFAOYSA-N 0 2 210.342 3.853 40 0 BHABLN Cc1cc(S)ccc1OCCC(C)C ZINC000095732598 178217245 /nfs/dbraw/zinc/21/72/45/178217245.db2.gz KKSSXEQGQGDDEQ-UHFFFAOYSA-N 0 2 210.342 3.709 40 0 BHABLN CC(C)CCOc1cc(S)ccc1F ZINC000095732612 385624428 /nfs/dbraw/zinc/62/44/28/385624428.db2.gz JEMINVKDFZFVTC-UHFFFAOYSA-N 0 2 214.305 3.539 40 0 BHABLN CCCCCOc1cc(S)ccc1OC ZINC000095732641 385881476 /nfs/dbraw/zinc/88/14/76/385881476.db2.gz LTUYIHQSOXSXBL-UHFFFAOYSA-N 0 2 226.341 3.553 40 0 BHABLN CCCCCOc1cc(S)ccc1C ZINC000095732656 385625052 /nfs/dbraw/zinc/62/50/52/385625052.db2.gz JHHWKULJAFLJLP-UHFFFAOYSA-N 0 2 210.342 3.853 40 0 BHABLN Cc1ccc(S)cc1OCCC(C)C ZINC000095732659 188015927 /nfs/dbraw/zinc/01/59/27/188015927.db2.gz UTMVHORYEVMEHC-UHFFFAOYSA-N 0 2 210.342 3.709 40 0 BHABLN Cc1ccc(OCCC(C)C)c(S)c1 ZINC000095732672 385624143 /nfs/dbraw/zinc/62/41/43/385624143.db2.gz SJHNPHQPDHCUAR-UHFFFAOYSA-N 0 2 210.342 3.709 40 0 BHABLN CCCCCOc1ccc(C)cc1S ZINC000095732676 385625130 /nfs/dbraw/zinc/62/51/30/385625130.db2.gz XDMMNFYGSVOQLN-UHFFFAOYSA-N 0 2 210.342 3.853 40 0 BHABLN CCOc1ccc2ccccc2c1S ZINC000095732699 386543761 /nfs/dbraw/zinc/54/37/61/386543761.db2.gz UFQFCQGLHNEPBI-UHFFFAOYSA-N 0 2 204.294 3.527 40 0 BHABLN CCOc1ccc2cc(S)ccc2c1 ZINC000095732702 386542929 /nfs/dbraw/zinc/54/29/29/386542929.db2.gz NTOXNXKFTOSKJA-UHFFFAOYSA-N 0 2 204.294 3.527 40 0 BHABLN Sc1ccccc1COC1CCCCC1 ZINC000095738721 387002842 /nfs/dbraw/zinc/00/28/42/387002842.db2.gz FYKJRJMTFXHMRQ-UHFFFAOYSA-N 0 2 222.353 3.825 40 0 BHABLN Sc1cccc(COC2CCCCC2)c1 ZINC000095738723 387003024 /nfs/dbraw/zinc/00/30/24/387003024.db2.gz KAWVHGUCVKYWEW-UHFFFAOYSA-N 0 2 222.353 3.825 40 0 BHABLN Sc1ccc(COC2CCCCC2)cc1 ZINC000095738724 386618750 /nfs/dbraw/zinc/61/87/50/386618750.db2.gz XGHJABOMUOTKNH-UHFFFAOYSA-N 0 2 222.353 3.825 40 0 BHABLN CCCCCOCc1ccccc1S ZINC000095738762 388783497 /nfs/dbraw/zinc/78/34/97/388783497.db2.gz WQADWYQPIFJDIV-UHFFFAOYSA-N 0 2 210.342 3.682 40 0 BHABLN CCCCCOCc1cccc(S)c1 ZINC000095738763 388783682 /nfs/dbraw/zinc/78/36/82/388783682.db2.gz DHWHABGOGQQVJL-UHFFFAOYSA-N 0 2 210.342 3.682 40 0 BHABLN CCCCCOCc1ccc(S)cc1 ZINC000095738765 388783783 /nfs/dbraw/zinc/78/37/83/388783783.db2.gz FBOWWYLWUMTLGB-UHFFFAOYSA-N 0 2 210.342 3.682 40 0 BHABLN Fc1cc(S)ccc1COC1CCCCC1 ZINC000095738837 387004146 /nfs/dbraw/zinc/00/41/46/387004146.db2.gz ZTHOIKPWZGLAEF-UHFFFAOYSA-N 0 2 240.343 3.964 40 0 BHABLN Fc1cc(S)ccc1COC1CCCC1 ZINC000095738838 387004506 /nfs/dbraw/zinc/00/45/06/387004506.db2.gz CVLOSGLLBHXECE-UHFFFAOYSA-N 0 2 226.316 3.574 40 0 BHABLN Fc1ccc(S)c(COC2CCCCC2)c1 ZINC000095738850 387004515 /nfs/dbraw/zinc/00/45/15/387004515.db2.gz DLDSVONNMZZXIL-UHFFFAOYSA-N 0 2 240.343 3.964 40 0 BHABLN Fc1ccc(S)c(COC2CCCC2)c1 ZINC000095738851 387004975 /nfs/dbraw/zinc/00/49/75/387004975.db2.gz LVXUGNGOSHNPFQ-UHFFFAOYSA-N 0 2 226.316 3.574 40 0 BHABLN CCCCCOCc1cc(F)ccc1S ZINC000095738854 387004290 /nfs/dbraw/zinc/00/42/90/387004290.db2.gz DYGLXWZOZSHUAJ-UHFFFAOYSA-N 0 2 228.332 3.821 40 0 BHABLN Sc1ccccc1OCc1ccccc1 ZINC000095739502 386543523 /nfs/dbraw/zinc/54/35/23/386543523.db2.gz OCNQXSQBZZNPPZ-UHFFFAOYSA-N 0 2 216.305 3.554 40 0 BHABLN CC(C)CCOc1ccc(S)cc1F ZINC000095740024 387004498 /nfs/dbraw/zinc/00/44/98/387004498.db2.gz VPKSHLSZBSISNB-UHFFFAOYSA-N 0 2 214.305 3.539 40 0 BHABLN Cc1cc(OCCC(C)C)ccc1S ZINC000095740027 178209824 /nfs/dbraw/zinc/20/98/24/178209824.db2.gz VEBNTTSFYFISIC-UHFFFAOYSA-N 0 2 210.342 3.709 40 0 BHABLN CCCCCOc1ccc(S)c(C)c1 ZINC000095740029 384588453 /nfs/dbraw/zinc/58/84/53/384588453.db2.gz OVJXXSPIWNBAIB-UHFFFAOYSA-N 0 2 210.342 3.853 40 0 BHABLN CC(C)(C)c1ccc(NCl)c(S)c1 ZINC000095950062 384418142 /nfs/dbraw/zinc/41/81/42/384418142.db2.gz APLYMKXNYOUHSU-UHFFFAOYSA-N 0 2 215.749 3.839 40 0 BHABLN O=c1c(Cl)c(C(F)F)[nH]c2ccccc12 ZINC000096529372 183253780 /nfs/dbraw/zinc/25/37/80/183253780.db2.gz IMRGYECNRWQIEK-UHFFFAOYSA-N 0 2 229.613 3.531 40 0 BHABLN CC[N@@H+](CCCC(=O)[O-])c1ccc(C(C)C)cc1 ZINC000224985770 386162071 /nfs/dbraw/zinc/16/20/71/386162071.db2.gz AWINLUVWCIZGKZ-UHFFFAOYSA-N 0 2 249.354 3.501 40 0 BHABLN CC[N@H+](CCCC(=O)[O-])c1ccc(C(C)C)cc1 ZINC000224985770 386162066 /nfs/dbraw/zinc/16/20/66/386162066.db2.gz AWINLUVWCIZGKZ-UHFFFAOYSA-N 0 2 249.354 3.501 40 0 BHABLN O=c1cc(C(F)F)[nH]c2cc(Cl)ccc12 ZINC000253536104 370175441 /nfs/dbraw/zinc/17/54/41/370175441.db2.gz ILALQBLSKICTBN-UHFFFAOYSA-N 0 2 229.613 3.531 40 0 BHABLN Oc1c(Cl)cc(Cl)cc1C(F)F ZINC000307119391 343797575 /nfs/dbraw/zinc/79/75/75/343797575.db2.gz ZEYSFISYOQXJSC-UHFFFAOYSA-N 0 2 213.010 3.637 40 0 BHABLN