smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Oc1c(Cl)c(Cl)c(Cl)c2cccnc12 ZINC000001602263 183253791 /nfs/dbraw/zinc/25/37/91/183253791.db2.gz UCYJDCBBSWMOTP-UHFFFAOYSA-N 0 2 248.496 3.901 10 0 BHAELN C=CCSC(=S)Nc1ccc(Cl)cc1 ZINC000002031325 368740293 /nfs/dbraw/zinc/74/02/93/368740293.db2.gz KSJWGECKBDEOKS-UHFFFAOYSA-N 0 2 243.784 3.956 10 0 BHAELN CCOC(=O)Oc1ccc2cc(S)ccc2c1 ZINC000002577196 342725167 /nfs/dbraw/zinc/72/51/67/342725167.db2.gz DNNBKTQCOWALOH-UHFFFAOYSA-N 0 2 248.303 3.664 10 0 BHAELN CC1(C(=O)Nc2ccccc2S)CCCCC1 ZINC000013813309 384877515 /nfs/dbraw/zinc/87/75/15/384877515.db2.gz LRWUYINHKRXNQH-UHFFFAOYSA-N 0 2 249.379 3.884 10 0 BHAELN COc1cccc(-c2ccc(S)cc2)c1 ZINC000015441828 175234646 /nfs/dbraw/zinc/23/46/46/175234646.db2.gz IDDOBWCVRAAZFT-UHFFFAOYSA-N 0 2 216.305 3.651 10 0 BHAELN Sc1ccccc1Oc1ccccc1 ZINC000019877880 343611711 /nfs/dbraw/zinc/61/17/11/343611711.db2.gz RPJXNVMFIISETE-UHFFFAOYSA-N 0 2 202.278 3.768 10 0 BHAELN C[C@H]1CC(C)(C)CC(=O)C1=C(O)c1ccccc1 ZINC000032601940 177063483 /nfs/dbraw/zinc/06/34/83/177063483.db2.gz BARMKEUPFUMJPZ-SMDDNHRTSA-N 0 2 244.334 3.511 10 0 BHAELN Sc1ccccc1Cc1ccccc1 ZINC000033804895 345812656 /nfs/dbraw/zinc/81/26/56/345812656.db2.gz QTKHXEAIGWJFPO-UHFFFAOYSA-N 0 2 200.306 3.566 10 0 BHAELN CSC(=S)C=C(O)c1ccc(Cl)cc1 ZINC000033846869 350460329 /nfs/dbraw/zinc/46/03/29/350460329.db2.gz WQBGNANIJKEOTM-UHFFFAOYSA-N 0 2 244.768 3.603 10 0 BHAELN Oc1c(Cl)cc(OC(F)(F)F)cc1Cl ZINC000034596037 347184807 /nfs/dbraw/zinc/18/48/07/347184807.db2.gz MJVPKFJMJGHPPC-UHFFFAOYSA-N 0 2 246.999 3.598 10 0 BHAELN O=C1CNc2c1c(Cl)cc(Cl)c2Cl ZINC000038409987 183255822 /nfs/dbraw/zinc/25/58/22/183255822.db2.gz AZHVDKFCICWCSO-UHFFFAOYSA-N 0 2 236.485 3.834 10 0 BHAELN Cc1cccc(C(=O)c2ccccc2S)c1 ZINC000039111056 179026588 /nfs/dbraw/zinc/02/65/88/179026588.db2.gz YXWQAOBWJLWBNV-UHFFFAOYSA-N 0 2 228.316 3.515 10 0 BHAELN CC(=O)c1ccc(-c2ccc(S)cc2)cc1 ZINC000039316807 347189116 /nfs/dbraw/zinc/18/91/16/347189116.db2.gz IMJYUJGLSXCVCL-UHFFFAOYSA-N 0 2 228.316 3.845 10 0 BHAELN Oc1c(Cl)cc(C(F)(F)F)cc1Cl ZINC000039617918 343390893 /nfs/dbraw/zinc/39/08/93/343390893.db2.gz ILWGCRQDVDJDIT-UHFFFAOYSA-N 0 2 231.000 3.718 10 0 BHAELN CC(C)c1cc2ncsc2cc1S ZINC000045236233 343526383 /nfs/dbraw/zinc/52/63/83/343526383.db2.gz VRZPWIHAIHZQPE-UHFFFAOYSA-N 0 2 209.339 3.708 10 0 BHAELN Fc1ccccc1-c1ccccc1S ZINC000047204959 181009568 /nfs/dbraw/zinc/00/95/68/181009568.db2.gz LLKNOQRKMSLXLS-UHFFFAOYSA-N 0 2 204.269 3.781 10 0 BHAELN Fc1ccccc1-c1cccc(S)c1 ZINC000047204962 181009306 /nfs/dbraw/zinc/00/93/06/181009306.db2.gz ZLOCRJSMMOVDEX-UHFFFAOYSA-N 0 2 204.269 3.781 10 0 BHAELN Fc1ccccc1-c1ccc(S)cc1 ZINC000047204963 181009606 /nfs/dbraw/zinc/00/96/06/181009606.db2.gz QFTOFVYMLCFJJX-UHFFFAOYSA-N 0 2 204.269 3.781 10 0 BHAELN Oc1c(Cl)ccc(C(F)(F)F)c1Cl ZINC000059485365 372191460 /nfs/dbraw/zinc/19/14/60/372191460.db2.gz OFBUXKCICMFVDE-UHFFFAOYSA-N 0 2 231.000 3.718 10 0 BHAELN Sc1ccc(Cc2ccccc2)cc1 ZINC000060046349 349267033 /nfs/dbraw/zinc/26/70/33/349267033.db2.gz GNSRAOSNGLCJJN-UHFFFAOYSA-N 0 2 200.306 3.566 10 0 BHAELN Sc1cccc2c(Br)cccc12 ZINC000072227009 526389253 /nfs/dbraw/zinc/38/92/53/526389253.db2.gz JDUYIQXKSCJQOR-UHFFFAOYSA-N 0 2 239.137 3.891 10 0 BHAELN Oc1cc(Cl)c(OCl)c(Cl)c1Cl ZINC000085483646 183256760 /nfs/dbraw/zinc/25/67/60/183256760.db2.gz HLWYWNCQYPJTKG-UHFFFAOYSA-N 0 2 247.892 3.885 10 0 BHAELN CC(C)(C)OC(=O)n1ccc2cc(S)ccc21 ZINC000089208881 383946930 /nfs/dbraw/zinc/94/69/30/383946930.db2.gz XZDSSUIGZMGTCX-UHFFFAOYSA-N 0 2 249.335 3.713 10 0 BHAELN C=Cc1ccc(OC(=O)O)c(C(C)(C)C)c1 ZINC000095934288 384413127 /nfs/dbraw/zinc/41/31/27/384413127.db2.gz PUDCRNWNYZEDPE-UHFFFAOYSA-N 0 2 220.268 3.684 10 0 BHAELN C[C@@H](Cc1ccc(Cl)cc1Cl)OC(=O)O ZINC000095934328 384413202 /nfs/dbraw/zinc/41/32/02/384413202.db2.gz LFWCXICWGUPZFR-LURJTMIESA-N 0 2 249.093 3.619 10 0 BHAELN C[C@H](Cc1ccc(Cl)cc1Cl)OC(=O)O ZINC000095934329 384413344 /nfs/dbraw/zinc/41/33/44/384413344.db2.gz LFWCXICWGUPZFR-ZCFIWIBFSA-N 0 2 249.093 3.619 10 0 BHAELN C[C@H]1CC(C)(C)CC(=O)C1=C(O)c1ccccc1 ZINC000102765780 177063516 /nfs/dbraw/zinc/06/35/16/177063516.db2.gz BARMKEUPFUMJPZ-FZMZJTMJSA-N 0 2 244.334 3.511 10 0 BHAELN O=c1c2ccc(O)cc2occ1C1CCCCC1 ZINC000139789515 344559289 /nfs/dbraw/zinc/55/92/89/344559289.db2.gz XUDYGAVSELNTHG-UHFFFAOYSA-N 0 2 244.290 3.546 10 0 BHAELN Cc1cc(C)c(Br)c(C)c1S ZINC000143524336 374191961 /nfs/dbraw/zinc/19/19/61/374191961.db2.gz GHRWUWAQUKJLQH-UHFFFAOYSA-N 0 2 231.158 3.663 10 0 BHAELN O=c1cc(C2CCCCC2)oc2cc(O)ccc12 ZINC000143621558 345866293 /nfs/dbraw/zinc/86/62/93/345866293.db2.gz ZMNMJLHKWZIZJC-UHFFFAOYSA-N 0 2 244.290 3.546 10 0 BHAELN CCCSC(=S)Nc1cccs1 ZINC000196077130 169335269 /nfs/dbraw/zinc/33/52/69/169335269.db2.gz PRSSPVWOBOURRR-UHFFFAOYSA-N 0 2 217.384 3.588 10 0 BHAELN CCCSC(=S)Nc1ccsc1 ZINC000196077147 169334956 /nfs/dbraw/zinc/33/49/56/169334956.db2.gz NSHJEMXSGIQJFB-UHFFFAOYSA-N 0 2 217.384 3.588 10 0 BHAELN Oc1csc2c1ccc1cccc(Cl)c21 ZINC000201195564 368353769 /nfs/dbraw/zinc/35/37/69/368353769.db2.gz OUNPATOKDNNIEL-UHFFFAOYSA-N 0 2 234.707 3.782 10 0 BHAELN Oc1c(Cl)ccc(C(F)F)c1Cl ZINC000306585470 360485316 /nfs/dbraw/zinc/48/53/16/360485316.db2.gz HPTQSKDFFOAQGL-UHFFFAOYSA-N 0 2 213.010 3.637 10 0 BHAELN Oc1c(Cl)c(Cl)ccc1C(F)F ZINC000306603203 360528902 /nfs/dbraw/zinc/52/89/02/360528902.db2.gz XEXZYDCDIJFOTP-UHFFFAOYSA-N 0 2 213.010 3.637 10 0 BHAELN Oc1c(Cl)ccc(OC(F)(F)F)c1Cl ZINC000306623240 372047580 /nfs/dbraw/zinc/04/75/80/372047580.db2.gz DIEBYYZBZYFSDJ-UHFFFAOYSA-N 0 2 246.999 3.598 10 0 BHAELN Oc1c(Cl)c(Cl)ccc1C(F)(F)F ZINC000306710017 350860001 /nfs/dbraw/zinc/86/00/01/350860001.db2.gz VRAZYBSDFKQIDA-UHFFFAOYSA-N 0 2 231.000 3.718 10 0 BHAELN Oc1c(Cl)cc(C(F)F)cc1Cl ZINC000307210971 351612356 /nfs/dbraw/zinc/61/23/56/351612356.db2.gz NHYQEAKQUMFFLC-UHFFFAOYSA-N 0 2 213.010 3.637 10 0 BHAELN Oc1c(Cl)ccc(Cl)c1C(F)(F)F ZINC000307313610 351989899 /nfs/dbraw/zinc/98/98/99/351989899.db2.gz UCZQILATJAQVTN-UHFFFAOYSA-N 0 2 231.000 3.718 10 0 BHAELN CCc1cc(OC(F)F)c(CC)cc1S ZINC000575651941 387901071 /nfs/dbraw/zinc/90/10/71/387901071.db2.gz HLORMYNWNOUQQO-UHFFFAOYSA-N 0 2 232.295 3.702 10 0 BHAELN CCc1cc(OC(F)F)cc(CC)c1S ZINC000575652224 387900620 /nfs/dbraw/zinc/90/06/20/387900620.db2.gz NLMLNVUQIZCOIY-UHFFFAOYSA-N 0 2 232.295 3.702 10 0 BHAELN CCc1cc(S)cc(OC(F)F)c1CC ZINC000575652226 387900936 /nfs/dbraw/zinc/90/09/36/387900936.db2.gz NMCQDIRDEVODEP-UHFFFAOYSA-N 0 2 232.295 3.702 10 0 BHAELN CCc1cc(OC(F)F)cc(S)c1CC ZINC000575652499 387902538 /nfs/dbraw/zinc/90/25/38/387902538.db2.gz SPCWHABSWABLMK-UHFFFAOYSA-N 0 2 232.295 3.702 10 0 BHAELN CCc1cc(S)c(CC)c(OC(F)F)c1 ZINC000575652554 387901899 /nfs/dbraw/zinc/90/18/99/387901899.db2.gz UCPIEKXJYDOGPU-UHFFFAOYSA-N 0 2 232.295 3.702 10 0 BHAELN CCc1cc(S)cc(CC)c1OC(F)F ZINC000575652700 387902655 /nfs/dbraw/zinc/90/26/55/387902655.db2.gz VQHRHJOTKMOUDD-UHFFFAOYSA-N 0 2 232.295 3.702 10 0 BHAELN CCc1cc(CC)c(OC(F)F)cc1S ZINC000575652709 387902149 /nfs/dbraw/zinc/90/21/49/387902149.db2.gz WCGWOYDVGZFIJS-UHFFFAOYSA-N 0 2 232.295 3.702 10 0 BHAELN CC(C)(C)c1ccc2ccc(OC(=O)O)cc2n1 ZINC000584601163 358258369 /nfs/dbraw/zinc/25/83/69/358258369.db2.gz XLIGDNBLCPXFTJ-UHFFFAOYSA-N 0 2 245.278 3.589 10 0 BHAELN CCCCCc1cc(O)c(C(C)=O)c(S)c1 ZINC000584603024 358261516 /nfs/dbraw/zinc/26/15/16/358261516.db2.gz JANUFIKXVSMPBA-UHFFFAOYSA-N 0 2 238.352 3.616 10 0 BHAELN Oc1c(Cl)cccc1-c1nc2ccccc2o1 ZINC000584621307 358288832 /nfs/dbraw/zinc/28/88/32/358288832.db2.gz ORMRRKPCMNQEII-UHFFFAOYSA-N 0 2 245.665 3.854 10 0 BHAELN Cc1cc(=S)oc2cc(O)c(Cl)cc12 ZINC000584639704 358325622 /nfs/dbraw/zinc/32/56/22/358325622.db2.gz WUKUVSJAJPWYHV-UHFFFAOYSA-N 0 2 226.684 3.830 10 0 BHAELN CCOCCOc1ccc(S)cc1C(C)C ZINC000725262654 541335808 /nfs/dbraw/zinc/33/58/08/541335808.db2.gz PWEUMGWHNBRYST-UHFFFAOYSA-N 0 2 240.368 3.514 10 0 BHAELN CC(C)(C)OC(=O)n1ccc2cccc(S)c21 ZINC000757121720 582497491 /nfs/dbraw/zinc/49/74/91/582497491.db2.gz PTHOACTWVGTLJU-UHFFFAOYSA-N 0 2 249.335 3.713 10 0 BHAELN Cc1cc(Cl)c(O)c(C(=O)c2ccccc2)c1 ZINC000757132586 582507989 /nfs/dbraw/zinc/50/79/89/582507989.db2.gz HOIRKRIFPREJTJ-UHFFFAOYSA-N 0 2 246.693 3.585 10 0 BHAELN