smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(O)c(-c2cc(-c3ccc(C(C)(C)C)cc3)[nH]n2)c1 ZINC000000265126 563607746 /nfs/dbraw/zinc/60/77/46/563607746.db2.gz STMUIJGLZSOCQJ-UHFFFAOYSA-N 0 1 306.409 5.055 40 0 DKABMN Cc1cc(Nc2cccc(Br)c2)c2ccccc2n1 ZINC000000303292 563607314 /nfs/dbraw/zinc/60/73/14/563607314.db2.gz MHXGKAPEFLBBDT-UHFFFAOYSA-N 0 1 313.198 5.049 40 0 DKABMN CC(C)c1ccc(Sc2ccc(C(C)C)cc2O)c(O)c1 ZINC000001671482 563290636 /nfs/dbraw/zinc/29/06/36/563290636.db2.gz KHNRJDYYTUPJHR-UHFFFAOYSA-N 0 1 302.439 5.496 40 0 DKABMN CN(C)Cc1c(Cl)c(-c2ccccc2)oc1-c1ccccc1 ZINC000001706352 563292718 /nfs/dbraw/zinc/29/27/18/563292718.db2.gz PWNJESDRSFCUIL-UHFFFAOYSA-N 0 1 311.812 5.329 40 0 DKABMN Clc1ccc2nc(SCc3cccc(Cl)c3)[nH]c2c1 ZINC000004406900 181107507 /nfs/dbraw/zinc/10/75/07/181107507.db2.gz CLXQRIGOHDGUEX-UHFFFAOYSA-N 0 1 309.221 5.162 40 0 DKABMN Cc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccccc2)cc1 ZINC000004713073 181140956 /nfs/dbraw/zinc/14/09/56/181140956.db2.gz YEDXRMOFVABOBD-UHFFFAOYSA-N 0 1 310.400 5.719 40 0 DKABMN CC[C@@H](C)[P@](=O)(O[C@H](C)CC(C)C)O[C@@H](C)CC(C)C ZINC000004800444 181153436 /nfs/dbraw/zinc/15/34/36/181153436.db2.gz GLJUDPKJNVSEFN-DQNOFRGOSA-N 0 1 306.427 5.880 40 0 DKABMN CC[C@H](C)[P@](=O)(O[C@H](C)CC(C)C)O[C@@H](C)CC(C)C ZINC000004800446 181153500 /nfs/dbraw/zinc/15/35/00/181153500.db2.gz GLJUDPKJNVSEFN-BITNSZHFSA-N 0 1 306.427 5.880 40 0 DKABMN Cc1ccc(CNCc2cc3cc(C)cc(C)c3nc2Cl)cc1 ZINC000005007995 181189690 /nfs/dbraw/zinc/18/96/90/181189690.db2.gz SAASTUNCRPJTEO-UHFFFAOYSA-N 0 1 324.855 5.103 40 0 DKABMN O=C1C(c2ccccc2)[P@@](=O)(Cc2ccccc2)[C@@H]2CCC[C@H]12 ZINC000005340483 181231874 /nfs/dbraw/zinc/23/18/74/181231874.db2.gz XKIFXNUSVOUXOU-YZZKKUAISA-N 0 1 324.360 5.659 40 0 DKABMN O=C1C(c2ccccc2)[P@](=O)(Cc2ccccc2)[C@@H]2CCC[C@H]12 ZINC000005340485 181231615 /nfs/dbraw/zinc/23/16/15/181231615.db2.gz XKIFXNUSVOUXOU-IXFSTUDKSA-N 0 1 324.360 5.659 40 0 DKABMN O=C1C(c2ccccc2)[P@@](=O)(Cc2ccccc2)[C@H]2CCC[C@H]12 ZINC000005340486 181231845 /nfs/dbraw/zinc/23/18/45/181231845.db2.gz XKIFXNUSVOUXOU-IUKKYPGJSA-N 0 1 324.360 5.659 40 0 DKABMN O=C1C(c2ccccc2)[P@](=O)(Cc2ccccc2)[C@H]2CCC[C@H]12 ZINC000005340489 181231859 /nfs/dbraw/zinc/23/18/59/181231859.db2.gz XKIFXNUSVOUXOU-BSRJHKFKSA-N 0 1 324.360 5.659 40 0 DKABMN Oc1ccc(-c2nc(-c3cccs3)c(-c3ccccc3)[nH]2)cc1 ZINC000005687432 181272976 /nfs/dbraw/zinc/27/29/76/181272976.db2.gz KLNDWAAXAMYGRP-UHFFFAOYSA-N 0 1 318.401 5.178 40 0 DKABMN COc1ccc2nc(SCc3cccc4ccccc43)[nH]c2c1 ZINC000005728372 181277992 /nfs/dbraw/zinc/27/79/92/181277992.db2.gz HSDLNWFHQVPSRR-UHFFFAOYSA-N 0 1 320.417 5.017 40 0 DKABMN Cc1ccc2nc(SCc3ccc(Cl)cc3Cl)[nH]c2c1 ZINC000005818421 563637724 /nfs/dbraw/zinc/63/77/24/563637724.db2.gz ULDJRRBSIHEVET-UHFFFAOYSA-N 0 1 323.248 5.470 40 0 DKABMN Cc1ccc2nc(SCc3cccc4ccccc43)[nH]c2c1 ZINC000005818423 563638041 /nfs/dbraw/zinc/63/80/41/563638041.db2.gz DGYWBWZGDATENB-UHFFFAOYSA-N 0 1 304.418 5.317 40 0 DKABMN Clc1ccc2nc(SCc3ccccc3Cl)[nH]c2c1 ZINC000005819106 181287063 /nfs/dbraw/zinc/28/70/63/181287063.db2.gz DFLQLRFZEBEOAL-UHFFFAOYSA-N 0 1 309.221 5.162 40 0 DKABMN Clc1ccc2nc(SCc3cccc4ccccc43)[nH]c2c1 ZINC000005819353 181286839 /nfs/dbraw/zinc/28/68/39/181286839.db2.gz SECMSXIOYAMQCD-UHFFFAOYSA-N 0 1 324.836 5.662 40 0 DKABMN Cc1ccc(CNCc2ccc(-c3ccc(Cl)cc3)o2)cc1 ZINC000007538228 568412394 /nfs/dbraw/zinc/41/23/94/568412394.db2.gz VDKJLCYZRUMAHH-UHFFFAOYSA-N 0 1 311.812 5.198 40 0 DKABMN Cc1ccc(CNCc2ccc(-c3cccc(Cl)c3)o2)cc1 ZINC000007538237 568412431 /nfs/dbraw/zinc/41/24/31/568412431.db2.gz KKLOCWAQDUOHPX-UHFFFAOYSA-N 0 1 311.812 5.198 40 0 DKABMN Cc1c(Cl)cccc1-c1ccc(CNCc2ccccc2)o1 ZINC000007538700 563887880 /nfs/dbraw/zinc/88/78/80/563887880.db2.gz NSUOXDQIXDCLDH-UHFFFAOYSA-N 0 1 311.812 5.198 40 0 DKABMN Cc1c(Cl)cccc1-c1ccc(CNCc2cccs2)o1 ZINC000007538946 568412408 /nfs/dbraw/zinc/41/24/08/568412408.db2.gz FMRXQCRCYYHUQX-UHFFFAOYSA-N 0 1 317.841 5.260 40 0 DKABMN Fc1ccc(-c2ccc(CNCc3ccccc3)o2)cc1Cl ZINC000007539692 563640228 /nfs/dbraw/zinc/64/02/28/563640228.db2.gz PFRKMAYOPVWGRT-UHFFFAOYSA-N 0 1 315.775 5.029 40 0 DKABMN CCOc1c(Cl)cc(Cl)cc1CN[C@@H](C)c1ccccc1 ZINC000008253439 563345289 /nfs/dbraw/zinc/34/52/89/563345289.db2.gz DQSOJRJINQYMQI-LBPRGKRZSA-N 0 1 324.251 5.243 40 0 DKABMN CCOc1c(Cl)cc(Cl)cc1CN[C@H](C)c1ccccc1 ZINC000008253441 563345274 /nfs/dbraw/zinc/34/52/74/563345274.db2.gz DQSOJRJINQYMQI-GFCCVEGCSA-N 0 1 324.251 5.243 40 0 DKABMN CC[C@H](CCC(C)C)O[P@H](=O)O[C@@H](CC)CCC(C)C ZINC000017289749 182080631 /nfs/dbraw/zinc/08/06/31/182080631.db2.gz AOGDGBDCEHHXEN-IYBDPMFKSA-N 0 1 306.427 5.839 40 0 DKABMN Cc1ccc(Cl)cc1-c1ccc(CNCc2ccccc2)o1 ZINC000020158627 182194022 /nfs/dbraw/zinc/19/40/22/182194022.db2.gz MBTQOCNPIPYEDU-UHFFFAOYSA-N 0 1 311.812 5.198 40 0 DKABMN Cc1ccc(-c2ccc(CNCc3ccccc3)o2)cc1Cl ZINC000020876544 182251576 /nfs/dbraw/zinc/25/15/76/182251576.db2.gz ULAMKULQWVVCFQ-UHFFFAOYSA-N 0 1 311.812 5.198 40 0 DKABMN Cc1cc2nc(-c3cccc4c(Cl)cccc34)[nH]c2c(C)c1 ZINC000070462756 563812784 /nfs/dbraw/zinc/81/27/84/563812784.db2.gz XXZPEUILCIMPDM-UHFFFAOYSA-N 0 1 306.796 5.653 40 0 DKABMN CCN1CCCC[C@@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217257 257124845 /nfs/dbraw/zinc/12/48/45/257124845.db2.gz OMPNYCMIYSSZLY-QGZVFWFLSA-N 0 1 304.503 5.053 40 0 DKABMN CCN1CCCC[C@H]1c1ccc(SC2CCCCC2)nc1 ZINC000072217258 257125162 /nfs/dbraw/zinc/12/51/62/257125162.db2.gz OMPNYCMIYSSZLY-KRWDZBQOSA-N 0 1 304.503 5.053 40 0 DKABMN Cc1cc2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2cc1Cl ZINC000073638578 191333609 /nfs/dbraw/zinc/33/36/09/191333609.db2.gz RHXSZDCNBMLUNU-UHFFFAOYSA-N 0 1 318.807 5.859 40 0 DKABMN Clc1ccc2nc(-c3cccc4c(Cl)cccc34)[nH]c2c1 ZINC000073639194 191335515 /nfs/dbraw/zinc/33/55/15/191335515.db2.gz REHMDBSYOBJLST-UHFFFAOYSA-N 0 1 313.187 5.690 40 0 DKABMN Cc1cc2nc(-c3ccc(Cl)cc3Cl)[nH]c2cc1Cl ZINC000073639894 191335079 /nfs/dbraw/zinc/33/50/79/191335079.db2.gz NWOBWUMZHGGOKR-UHFFFAOYSA-N 0 1 311.599 5.499 40 0 DKABMN Cc1cc2nc(-c3ccc(Cl)c(Cl)c3)[nH]c2cc1Cl ZINC000073639896 191335455 /nfs/dbraw/zinc/33/54/55/191335455.db2.gz PUFKATLPYRPQIM-UHFFFAOYSA-N 0 1 311.599 5.499 40 0 DKABMN Cc1cc2nc(-c3cc(Cl)ccc3Cl)[nH]c2cc1Cl ZINC000073639902 191335776 /nfs/dbraw/zinc/33/57/76/191335776.db2.gz BPDLLZSXHOSUPK-UHFFFAOYSA-N 0 1 311.599 5.499 40 0 DKABMN Cc1cccc2nc(SCc3ccc(C(C)(C)C)cc3)[nH]c21 ZINC000076555472 185022743 /nfs/dbraw/zinc/02/27/43/185022743.db2.gz CZRWTBJPRJHYHB-UHFFFAOYSA-N 0 1 310.466 5.461 40 0 DKABMN Cc1ccc2nc(-c3ccc(-c4ccccc4Cl)o3)[nH]c2c1 ZINC000085345277 563912561 /nfs/dbraw/zinc/91/25/61/563912561.db2.gz KOCVIMXJOSIUGY-UHFFFAOYSA-N 0 1 308.768 5.452 40 0 DKABMN Cc1cc2nc(-c3ccc(-c4ccccc4Cl)o3)[nH]c2c(C)c1 ZINC000085345279 563912543 /nfs/dbraw/zinc/91/25/43/563912543.db2.gz VULZCJXCUXIPJR-UHFFFAOYSA-N 0 1 322.795 5.760 40 0 DKABMN Cc1ccc2nc(-c3ccc(-c4cccc(Cl)c4)o3)[nH]c2c1 ZINC000085345291 563912603 /nfs/dbraw/zinc/91/26/03/563912603.db2.gz TZVFAFJBXNODFZ-UHFFFAOYSA-N 0 1 308.768 5.452 40 0 DKABMN Cc1cc2nc(-c3ccc(-c4cccc(Cl)c4)o3)[nH]c2c(C)c1 ZINC000085345295 563912511 /nfs/dbraw/zinc/91/25/11/563912511.db2.gz INTZGAMNZXSBAD-UHFFFAOYSA-N 0 1 322.795 5.760 40 0 DKABMN Cc1cc2nc(-c3ccc(-c4ccc(Cl)cc4)o3)[nH]c2c(C)c1 ZINC000085345296 563912540 /nfs/dbraw/zinc/91/25/40/563912540.db2.gz FLLLJJXJMIXULS-UHFFFAOYSA-N 0 1 322.795 5.760 40 0 DKABMN Cc1ccc2nc(-c3ccc(-c4ccc(Cl)cc4)o3)[nH]c2c1 ZINC000085345299 563912528 /nfs/dbraw/zinc/91/25/28/563912528.db2.gz MUUVBKXEFVPMQZ-UHFFFAOYSA-N 0 1 308.768 5.452 40 0 DKABMN C[C@H]1C(=O)C(c2ccccc2)[P@@](=O)(Cc2ccccc2)[C@H]1C ZINC000104183328 563562968 /nfs/dbraw/zinc/56/29/68/563562968.db2.gz YNTCRAIMLNJEKF-ZCCHDVMBSA-N 0 1 312.349 5.515 40 0 DKABMN C[C@@H]1C(=O)C(c2ccccc2)[P@@](=O)(Cc2ccccc2)[C@H]1C ZINC000104183330 563562983 /nfs/dbraw/zinc/56/29/83/563562983.db2.gz YNTCRAIMLNJEKF-AYSMAOOMSA-N 0 1 312.349 5.515 40 0 DKABMN C[C@@H]1[C@@H](C)C(=O)C(c2ccccc2)[P@@]1(=O)Cc1ccccc1 ZINC000104183334 563562990 /nfs/dbraw/zinc/56/29/90/563562990.db2.gz YNTCRAIMLNJEKF-DOQJBMMISA-N 0 1 312.349 5.515 40 0 DKABMN C[C@@H]1C(=O)C(c2ccccc2)[P@@](=O)(Cc2ccccc2)[C@@H]1C ZINC000104183336 563563033 /nfs/dbraw/zinc/56/30/33/563563033.db2.gz YNTCRAIMLNJEKF-SMASLZHESA-N 0 1 312.349 5.515 40 0 DKABMN Clc1ccc2nc(-c3ccc4c(c3)-c3ccccc3C4)[nH]c2c1 ZINC000216773955 563851875 /nfs/dbraw/zinc/85/18/75/563851875.db2.gz LMQPLOJSDHMMAR-UHFFFAOYSA-N 0 1 316.791 5.455 40 0 DKABMN Cc1ccc(-c2nc3cc(Cl)cc(Cl)c3[nH]2)cc1Cl ZINC000216916239 563858837 /nfs/dbraw/zinc/85/88/37/563858837.db2.gz RJFQQWOFNAUPIH-UHFFFAOYSA-N 0 1 311.599 5.499 40 0 DKABMN Cc1ccc2nc(SC(=O)c3ccc(C(C)(C)C)cc3)[nH]c2c1 ZINC000408622118 257228585 /nfs/dbraw/zinc/22/85/85/257228585.db2.gz OHVMPFVKACHNJX-UHFFFAOYSA-N 0 1 324.449 5.101 40 0 DKABMN