smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C)c(C)c(Oc2coc3cc(O)ccc3c2=O)c1 ZINC000006767815 170242123 /nfs/dbraw/zinc/24/21/23/170242123.db2.gz FCLUTKOBXYUJSC-UHFFFAOYSA-N 0 2 296.322 4.216 50 0 CIAALN Cc1ccc2[nH+]c(C(=O)[O-])cc(Nc3cccc(F)c3)c2c1 ZINC000021657782 171318230 /nfs/dbraw/zinc/31/82/30/171318230.db2.gz ATQAEDQJXAMVIX-UHFFFAOYSA-N 0 2 296.301 4.124 50 0 CIAALN CCCCCC(=O)C=C(O)c1ccc(Br)cc1 ZINC000004113917 567855372 /nfs/dbraw/zinc/85/53/72/567855372.db2.gz GBIAGYMEOOTOCD-UHFFFAOYSA-N 0 2 297.192 4.171 50 0 CIAALN CCc1cc2c(cc1O)oc(C)c(-c1ccccc1)c2=O ZINC000006574071 170214936 /nfs/dbraw/zinc/21/49/36/170214936.db2.gz GRDQXLAYZCAPSY-UHFFFAOYSA-N 0 2 280.323 4.036 50 0 CIAALN Cc1ccc(OC(=S)Nc2ccc(Cl)cc2)cc1 ZINC000000481165 567832750 /nfs/dbraw/zinc/83/27/50/567832750.db2.gz JIGBJVHYEQTADP-UHFFFAOYSA-N 0 2 277.776 4.424 50 0 CIAALN CC(C(=O)c1cccc(C)c1)=C(O)c1cccc(C)c1 ZINC000100802010 567913935 /nfs/dbraw/zinc/91/39/35/567913935.db2.gz LSABHQLDKXMCSZ-UHFFFAOYSA-N 0 2 266.340 4.005 50 0 CIAALN Cc1ccccc1C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000003076854 169853443 /nfs/dbraw/zinc/85/34/43/169853443.db2.gz RMXDKNRWGSYRIQ-UHFFFAOYSA-N 0 2 296.153 4.260 50 0 CIAALN CCCc1cc2c(cc1O)occ(-c1ccccc1)c2=O ZINC000005686285 170129004 /nfs/dbraw/zinc/12/90/04/170129004.db2.gz DPOGEZLKYIQAFE-UHFFFAOYSA-N 0 2 280.323 4.118 50 0 CIAALN Cc1cc(O)c(C(=O)c2ccc(Cl)cc2)cc1Cl ZINC000002576896 567848432 /nfs/dbraw/zinc/84/84/32/567848432.db2.gz QLDYVILRXZAYKD-UHFFFAOYSA-N 0 2 281.138 4.238 50 0 CIAALN Cc1cc(C)cc(Oc2c(C)oc3cc(O)ccc3c2=O)c1 ZINC000004426113 567866904 /nfs/dbraw/zinc/86/69/04/567866904.db2.gz HOWBIECDDRLXOQ-UHFFFAOYSA-N 0 2 296.322 4.216 50 0 CIAALN Cc1cc2c([nH]c(=S)n(C3CCCCCC3)c2=O)s1 ZINC000017023613 567874626 /nfs/dbraw/zinc/87/46/26/567874626.db2.gz IERIYXBCHQJNQZ-UHFFFAOYSA-N 0 2 294.445 4.324 50 0 CIAALN O=C(c1ccc(Cl)cc1)C1Oc2ccccc2C1=O ZINC000101034442 567914467 /nfs/dbraw/zinc/91/44/67/567914467.db2.gz BXMPHHKQCSCZMC-UHFFFAOYSA-N 0 2 272.687 4.023 50 0 CIAALN CC[C@@H](C)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000006348387 170194792 /nfs/dbraw/zinc/19/47/92/170194792.db2.gz MRBPMJYMQNHWRB-LLVKDONJSA-N 0 2 295.429 4.062 50 0 CIAALN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1-c1ccc(C(C)C)cc1 ZINC000000266870 567823137 /nfs/dbraw/zinc/82/31/37/567823137.db2.gz BTLSWBMEMDCLOP-UHFFFAOYSA-N 0 2 294.354 4.156 50 0 CIAALN S=C1N=NC([C@@H](c2ccccc2)C2CCCCC2)O1 ZINC000005999593 170166337 /nfs/dbraw/zinc/16/63/37/170166337.db2.gz BSIDSCSPWVPLLP-ZDUSSCGKSA-N 0 2 274.389 4.071 50 0 CIAALN S=c1[nH]nc([C@@H](c2ccccc2)C2CCCCC2)o1 ZINC000005999593 170166338 /nfs/dbraw/zinc/16/63/38/170166338.db2.gz BSIDSCSPWVPLLP-ZDUSSCGKSA-N 0 2 274.389 4.071 50 0 CIAALN COc1ccc(O)c(-c2c(C)n[nH]c2-c2ccc(C)cc2)c1 ZINC000008995177 170361021 /nfs/dbraw/zinc/36/10/21/170361021.db2.gz AKQBNAFUESWKKZ-UHFFFAOYSA-N 0 2 294.354 4.075 50 0 CIAALN CCOC(=O)[C@@H](Oc1ccccc1)c1ccccc1Cl ZINC000044124723 175143497 /nfs/dbraw/zinc/14/34/97/175143497.db2.gz MCIMPJRSMPOPQE-HNNXBMFYSA-N 0 2 290.746 4.023 50 0 CIAALN O=C(Nc1cc(Cl)c(O)c(Cl)c1)c1cccs1 ZINC000000470048 567832134 /nfs/dbraw/zinc/83/21/34/567832134.db2.gz PIMXHXGESSLTGY-UHFFFAOYSA-N 0 2 288.155 4.013 50 0 CIAALN CC(C(=O)c1ccc(C)cc1)=C(O)c1ccc(C)cc1 ZINC000100801981 567913919 /nfs/dbraw/zinc/91/39/19/567913919.db2.gz JLYBGORQTXJLBC-UHFFFAOYSA-N 0 2 266.340 4.005 50 0 CIAALN O=C1CC(c2ccccc2)=NN1c1ccc2ccccc2c1 ZINC000100843829 567913929 /nfs/dbraw/zinc/91/39/29/567913929.db2.gz ALKLYSSZAANOGG-UHFFFAOYSA-N 0 2 286.334 4.398 50 0 CIAALN Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccc(C)cc1 ZINC000100318714 570267020 /nfs/dbraw/zinc/26/70/20/570267020.db2.gz MSQFFLAJVYIFGC-UHFFFAOYSA-N 0 2 296.395 4.346 50 0 CIAALN CCc1cc2c(cc1O)oc(C)c(Oc1ccccc1)c2=O ZINC000005686747 170128689 /nfs/dbraw/zinc/12/86/89/170128689.db2.gz MJBHJEHTWKAGPC-UHFFFAOYSA-N 0 2 296.322 4.162 50 0 CIAALN Cc1ccc(C(=O)c2c[nH]c3cc(Cl)ccc3c2=O)cc1 ZINC000067340912 567197292 /nfs/dbraw/zinc/19/72/92/567197292.db2.gz TUMLIIQPCPUFMW-UHFFFAOYSA-N 0 2 297.741 4.133 50 0 CIAALN O=C(Nc1cc(Cl)c(O)c(Cl)c1)C1CCCCC1 ZINC000000363728 567827071 /nfs/dbraw/zinc/82/70/71/567827071.db2.gz IVZCZCLVECUOHJ-UHFFFAOYSA-N 0 2 288.174 4.218 50 0 CIAALN Cc1cc(C)cc(C(=O)C=C(O)c2cc(C)cc(C)c2)c1 ZINC000100697957 567913698 /nfs/dbraw/zinc/91/36/98/567913698.db2.gz GBHANBWKIDBMKX-UHFFFAOYSA-N 0 2 280.367 4.376 50 0 CIAALN CC[C@H](C)n1c(=O)c2sc3ccccc3c2[nH]c1=S ZINC000000424661 567930553 /nfs/dbraw/zinc/93/05/53/567930553.db2.gz ZAJKSKYFVCUCJP-QMMMGPOBSA-N 0 2 290.413 4.245 50 0 CIAALN S=c1[nH]nc(-c2cc3c(s2)-c2ccccc2CC3)o1 ZINC000006344871 170194443 /nfs/dbraw/zinc/19/44/43/170194443.db2.gz NABFUHYMFWBMGY-UHFFFAOYSA-N 0 2 286.381 4.226 50 0 CIAALN Cc1oc2cc(O)ccc2c(=O)c1-c1ccccc1Cl ZINC000000301813 567824721 /nfs/dbraw/zinc/82/47/21/567824721.db2.gz WEDRCDZEHNPGMA-UHFFFAOYSA-N 0 2 286.714 4.127 50 0 CIAALN O=C([O-])c1cccc(Nc2cc[nH+]c3cc(Cl)ccc23)c1 ZINC000019782362 567879397 /nfs/dbraw/zinc/87/93/97/567879397.db2.gz HSWDOBWQKRUBJL-UHFFFAOYSA-N 0 2 298.729 4.330 50 0 CIAALN O=C(C=C(O)c1ccccc1)c1ccc2ccccc2c1O ZINC000100476725 567927708 /nfs/dbraw/zinc/92/77/08/567927708.db2.gz SIVIDNLTOXSUIX-UHFFFAOYSA-N 0 2 290.318 4.001 50 0 CIAALN CC[C@@H](C)n1c(=O)c2sc3ccccc3c2[nH]c1=S ZINC000000424660 567930512 /nfs/dbraw/zinc/93/05/12/567930512.db2.gz ZAJKSKYFVCUCJP-MRVPVSSYSA-N 0 2 290.413 4.245 50 0 CIAALN CSc1ccc(NC(=O)Nc2ccccc2S)cc1 ZINC000048520894 567091534 /nfs/dbraw/zinc/09/15/34/567091534.db2.gz ULBGJRPPSXYQEY-UHFFFAOYSA-N 0 2 290.413 4.341 50 0 CIAALN CCCc1oc2cc(O)ccc2c(=O)c1Oc1ccccc1 ZINC000000044297 567905995 /nfs/dbraw/zinc/90/59/95/567905995.db2.gz NTRPJFAPUHWJCK-UHFFFAOYSA-N 0 2 296.322 4.243 50 0 CIAALN Sc1ccc(-c2ccc(Br)cc2)cc1 ZINC000086029504 179220804 /nfs/dbraw/zinc/22/08/04/179220804.db2.gz JHPVDDGUGQROJG-UHFFFAOYSA-N 0 2 265.175 4.405 50 0 CIAALN CC(C)c1ccccc1Oc1coc2cc(O)ccc2c1=O ZINC000005686026 170128920 /nfs/dbraw/zinc/12/89/20/170128920.db2.gz OOJQSGBGFRAFDS-UHFFFAOYSA-N 0 2 296.322 4.414 50 0 CIAALN Cc1oc2cc(O)ccc2c(=O)c1-c1ccc(Cl)cc1 ZINC000005955726 170162301 /nfs/dbraw/zinc/16/23/01/170162301.db2.gz DNPNJSGZMIGJDM-UHFFFAOYSA-N 0 2 286.714 4.127 50 0 CIAALN S=C1N=NC([C@H](c2ccccc2)C2CCCCC2)O1 ZINC000005999498 170166511 /nfs/dbraw/zinc/16/65/11/170166511.db2.gz BSIDSCSPWVPLLP-CYBMUJFWSA-N 0 2 274.389 4.071 50 0 CIAALN S=c1[nH]nc([C@H](c2ccccc2)C2CCCCC2)o1 ZINC000005999498 170166513 /nfs/dbraw/zinc/16/65/13/170166513.db2.gz BSIDSCSPWVPLLP-CYBMUJFWSA-N 0 2 274.389 4.071 50 0 CIAALN Cc1ccc(SC(=S)Nc2ccccc2)cc1 ZINC000000400006 566909325 /nfs/dbraw/zinc/90/93/25/566909325.db2.gz TUVQKITVFXKNBO-UHFFFAOYSA-N 0 2 259.399 4.484 50 0 CIAALN CCC(CC)C(=O)Nc1cc(Cl)c(O)c(Cl)c1 ZINC000000614045 567834223 /nfs/dbraw/zinc/83/42/23/567834223.db2.gz HBURRYPQIWTTCF-UHFFFAOYSA-N 0 2 276.163 4.074 50 0 CIAALN Oc1c(Cl)cc(Cl)cc1C(=S)Nc1ccccc1 ZINC000000061533 169522476 /nfs/dbraw/zinc/52/24/76/169522476.db2.gz JWUYIYURNAQBQI-UHFFFAOYSA-N 0 2 298.194 4.487 50 0 CIAALN Cc1cccc(NC(=S)Nc2ccccc2S)c1 ZINC000000162625 169559253 /nfs/dbraw/zinc/55/92/53/169559253.db2.gz FRYOZNWQIDIWIF-UHFFFAOYSA-N 0 2 274.414 4.093 50 0 CIAALN O=C([O-])c1ccc(Nc2cc[nH+]c3cc(Cl)ccc23)cc1 ZINC000020828209 171275220 /nfs/dbraw/zinc/27/52/20/171275220.db2.gz PVKCHTSQSSTMAY-UHFFFAOYSA-N 0 2 298.729 4.330 50 0 CIAALN CCOC(=O)[C@H](Oc1ccccc1)c1ccccc1Cl ZINC000044124719 175143924 /nfs/dbraw/zinc/14/39/24/175143924.db2.gz MCIMPJRSMPOPQE-OAHLLOKOSA-N 0 2 290.746 4.023 50 0 CIAALN Cc1cc(O)c(C(=O)c2ccccc2Cl)cc1Cl ZINC000000058243 567817447 /nfs/dbraw/zinc/81/74/47/567817447.db2.gz CPVBZQZTHLHWLI-UHFFFAOYSA-N 0 2 281.138 4.238 50 0 CIAALN O=c1cc(-c2ccccc2Cl)[nH]n1-c1ccc(F)cc1 ZINC000100072287 567912150 /nfs/dbraw/zinc/91/21/50/567912150.db2.gz GZIOSYVCCPGQTC-UHFFFAOYSA-N 0 2 288.709 4.037 50 0 CIAALN Cc1ccc2cc(C)c(Nc3ccc(C(=O)[O-])cc3)[nH+]c2c1 ZINC000000183518 169567169 /nfs/dbraw/zinc/56/71/69/169567169.db2.gz HBWDSXSXHVZBEJ-UHFFFAOYSA-N 0 2 292.338 4.293 50 0 CIAALN Oc1c(Cl)cc(Cl)cc1-c1nc2ccccc2[nH]1 ZINC000000407490 567829648 /nfs/dbraw/zinc/82/96/48/567829648.db2.gz WDDJYCGSDUNBHU-UHFFFAOYSA-N 0 2 279.126 4.242 50 0 CIAALN Cc1cccc(C(=O)Nc2cc(Cl)c(O)c(Cl)c2)c1 ZINC000000363808 567935803 /nfs/dbraw/zinc/93/58/03/567935803.db2.gz BQJPCJNBWSYSNV-UHFFFAOYSA-N 0 2 296.153 4.260 50 0 CIAALN S=C(Nc1ccccc1S)Nc1ccccc1Cl ZINC000000162622 567924107 /nfs/dbraw/zinc/92/41/07/567924107.db2.gz KGLMBKIOVXIAFY-UHFFFAOYSA-N 0 2 294.832 4.438 50 0 CIAALN Oc1ccc(Cl)cc1C=NN=c1ccc2ccccc2[nH]1 ZINC000252621054 570357631 /nfs/dbraw/zinc/35/76/31/570357631.db2.gz MRYJJRAPHDXBCA-UHFFFAOYSA-N 0 2 297.745 4.040 50 0 CIAALN CC(C)n1c(CCCCC(=O)[O-])[nH+]c2ccc(Cl)cc21 ZINC000095618975 185016692 /nfs/dbraw/zinc/01/66/92/185016692.db2.gz VHVNWQOCESTHSP-UHFFFAOYSA-N 0 2 294.782 4.068 50 0 CIAALN CC[C@H](C)c1ccccc1NS(=O)(=O)c1cccs1 ZINC000006348396 170194588 /nfs/dbraw/zinc/19/45/88/170194588.db2.gz MRBPMJYMQNHWRB-NSHDSACASA-N 0 2 295.429 4.062 50 0 CIAALN CCc1cc2c(=O)c(-c3ccc(F)cc3)c(C)oc2cc1O ZINC000006519569 170208898 /nfs/dbraw/zinc/20/88/98/170208898.db2.gz WRWNBQMKTFDKJM-UHFFFAOYSA-N 0 2 298.313 4.176 50 0 CIAALN Cc1ccc(OC(=S)Nc2ccccc2)c(C)c1 ZINC000008829085 170357121 /nfs/dbraw/zinc/35/71/21/170357121.db2.gz PSFYSACMOWUAEB-UHFFFAOYSA-N 0 2 257.358 4.079 50 0 CIAALN CCOC(=O)[C@H](Oc1ccccc1Cl)c1ccccc1 ZINC000044124711 175143576 /nfs/dbraw/zinc/14/35/76/175143576.db2.gz SURRGSDIMMYXQR-OAHLLOKOSA-N 0 2 290.746 4.023 50 0 CIAALN CCOC(=O)[C@@H](Oc1ccccc1Cl)c1ccccc1 ZINC000044124715 175143774 /nfs/dbraw/zinc/14/37/74/175143774.db2.gz SURRGSDIMMYXQR-HNNXBMFYSA-N 0 2 290.746 4.023 50 0 CIAALN CC(C)c1ccc(C(O)=CC(=O)c2ccccc2)cc1 ZINC000096482574 528057557 /nfs/dbraw/zinc/05/75/57/528057557.db2.gz LALVCWMSKLEQMK-UHFFFAOYSA-N 0 2 266.340 4.266 50 0 CIAALN CCCc1ccc(Oc2coc3cc(O)ccc3c2=O)cc1 ZINC000000044298 567816995 /nfs/dbraw/zinc/81/69/95/567816995.db2.gz MJLRVQITORGTCG-UHFFFAOYSA-N 0 2 296.322 4.243 50 0 CIAALN CC(C)c1ccc(-c2csc(Nc3ncccn3)n2)cc1 ZINC000000784477 570308877 /nfs/dbraw/zinc/30/88/77/570308877.db2.gz XWVXDUXAXCFYJP-UHFFFAOYSA-N 0 2 296.399 4.467 50 0 CIAALN Cc1cccc(Nc2cc(C(=O)[O-])[nH+]c3ccc(C)cc23)c1 ZINC000021657778 171318020 /nfs/dbraw/zinc/31/80/20/171318020.db2.gz CKYJNRNXFNCVMQ-UHFFFAOYSA-N 0 2 292.338 4.293 50 0 CIAALN O[C@H](c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl ZINC000044125087 175143686 /nfs/dbraw/zinc/14/36/86/175143686.db2.gz HDBCJFHWHPICAN-SSDOTTSWSA-N 0 2 294.392 4.397 50 0 CIAALN CCCCn1c(=O)c2sc3ccccc3c2[nH]c1=S ZINC000002961688 567154905 /nfs/dbraw/zinc/15/49/05/567154905.db2.gz JDQYYALNYOJVAN-UHFFFAOYSA-N 0 2 290.413 4.074 50 0 CIAALN CC1=NN(c2ccc(Cl)cc2)C(=O)C1Cc1ccccc1 ZINC000100072195 567912051 /nfs/dbraw/zinc/91/20/51/567912051.db2.gz ZZFLWYIKCAPNQE-UHFFFAOYSA-N 0 2 298.773 4.131 50 0 CIAALN O=c1c2ccc(Cl)cc2[nH]c(=S)n1C1CCCCC1 ZINC000006566737 170214160 /nfs/dbraw/zinc/21/41/60/170214160.db2.gz BSBZAVNPYRNCEL-UHFFFAOYSA-N 0 2 294.807 4.218 50 0 CIAALN O=C([O-])c1cc(Oc2ccc(Cl)c3ccccc23)cc[nH+]1 ZINC000037364317 173153786 /nfs/dbraw/zinc/15/37/86/173153786.db2.gz YROLOFOGZGBVEH-UHFFFAOYSA-N 0 2 299.713 4.379 50 0 CIAALN O[C@@H](c1ccc(Cl)cc1Cl)C(Cl)(Cl)Cl ZINC000044125083 175143663 /nfs/dbraw/zinc/14/36/63/175143663.db2.gz HDBCJFHWHPICAN-ZETCQYMHSA-N 0 2 294.392 4.397 50 0 CIAALN CC(C)c1ccc(Oc2coc3cc(O)ccc3c2=O)cc1 ZINC000000307908 567824838 /nfs/dbraw/zinc/82/48/38/567824838.db2.gz CRRZZOKKFPJCQF-UHFFFAOYSA-N 0 2 296.322 4.414 50 0 CIAALN Cc1[nH]n(-c2ccccc2)c(=O)c1Sc1ccccc1 ZINC000100318720 570267087 /nfs/dbraw/zinc/26/70/87/570267087.db2.gz WRJWBZBKWBIJHG-UHFFFAOYSA-N 0 2 282.368 4.038 50 0 CIAALN