smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccncc1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC001251383808 1377085756 /nfs/dbraw/zinc/08/57/56/1377085756.db2.gz IJATYARWMLEXNH-UHFFFAOYSA-N -2 0 333.196 3.203 20 10 EGCDRL O=C([O-])c1cc([N-]S(=O)(=O)c2csc3ccccc32)ccc1O ZINC000794756687 1309590239 /nfs/dbraw/zinc/59/02/39/1309590239.db2.gz ARQCVQCEYUPUIP-UHFFFAOYSA-N -2 0 349.389 3.106 20 10 EGCDRL O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1ccc(F)cc1F ZINC000808114758 1317626613 /nfs/dbraw/zinc/62/66/13/1317626613.db2.gz GYJWDSPCIGCKTA-UHFFFAOYSA-N -2 0 337.706 3.264 20 10 EGCDRL O=S(=O)([N-]c1cc(F)c([O-])c(F)c1)c1cc2c(s1)CCCC2 ZINC001187208453 1388071991 /nfs/dbraw/zinc/07/19/91/1388071991.db2.gz BPSXTRMOIBJWEA-UHFFFAOYSA-N -2 0 345.392 3.412 20 10 EGCDRL Nc1ccccc1S(=O)(=O)[N-]c1cc(Cl)c([O-])c(Cl)c1 ZINC001210929077 1372455260 /nfs/dbraw/zinc/45/52/60/1372455260.db2.gz RYMOQMNMAKMUHY-UHFFFAOYSA-N -2 0 333.196 3.082 20 10 EGCDRL C[C@@H]1CC[C@H](C(=O)[O-])N1Cc1cc(Cl)cc(Br)c1[O-] ZINC001594220260 959364689 /nfs/dbraw/zinc/36/46/89/959364689.db2.gz UKFHRGBGMZNLQW-RDDDGLTNSA-N -2 0 348.624 3.246 20 10 EGCDRL Cc1ncc(S(=O)(=O)[N-]c2cc(Cl)c([O-])c(Cl)c2)s1 ZINC000230697102 1296165482 /nfs/dbraw/zinc/16/54/82/1296165482.db2.gz AXBIZFOJALSABU-UHFFFAOYSA-N -2 0 339.225 3.265 20 10 EGCDRL CC(C)(CCC(=O)[O-])C(=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC000911743635 1318764200 /nfs/dbraw/zinc/76/42/00/1318764200.db2.gz GGRBSQTZSBTHBU-UHFFFAOYSA-N -2 0 334.199 3.206 20 10 EGCDRL Cc1cccc(F)c1S(=O)(=O)[N-]c1cc(Cl)c([O-])cc1F ZINC000808115191 1317627149 /nfs/dbraw/zinc/62/71/49/1317627149.db2.gz RXQHTQLUAJYNAV-UHFFFAOYSA-N -2 0 333.743 3.433 20 10 EGCDRL O=C([O-])[C@H]1CCC[C@@H](C(=O)NCc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000911746503 1318764485 /nfs/dbraw/zinc/76/44/85/1318764485.db2.gz YHMMONXCNSUOBY-BDAKNGLRSA-N -2 0 346.210 3.206 20 10 EGCDRL O=C([O-])[C@@H]1CCC[C@@H](C(=O)NCc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000911746506 1318764882 /nfs/dbraw/zinc/76/48/82/1318764882.db2.gz YHMMONXCNSUOBY-RKDXNWHRSA-N -2 0 346.210 3.206 20 10 EGCDRL C[C@]1(C(=O)[O-])CCCN1Cc1cc(Cl)cc(Br)c1[O-] ZINC000708070448 969032225 /nfs/dbraw/zinc/03/22/25/969032225.db2.gz ILKCSFTZFLCQCX-CYBMUJFWSA-N -2 0 348.624 3.247 20 10 EGCDRL [O-]c1c(Cl)cc(Cl)cc1CNc1ccc(-c2nnn[n-]2)cc1 ZINC000826510688 1424905316 /nfs/dbraw/zinc/90/53/16/1424905316.db2.gz FWBQDODYHASDNJ-UHFFFAOYSA-N -2 0 336.182 3.491 20 10 EGCDRL C[C@@]1(C(=O)[O-])CCCN1Cc1cc(Cl)cc(Br)c1[O-] ZINC000708070449 969033518 /nfs/dbraw/zinc/03/35/18/969033518.db2.gz ILKCSFTZFLCQCX-ZDUSSCGKSA-N -2 0 348.624 3.247 20 10 EGCDRL Cc1cccc([N+](=O)[O-])c1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC000126120129 1293525920 /nfs/dbraw/zinc/52/59/20/1293525920.db2.gz KYVUSOLIWCZPAP-UHFFFAOYSA-N -2 0 342.760 3.063 20 10 EGCDRL CCc1ncc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)s1 ZINC000808115623 1317626971 /nfs/dbraw/zinc/62/69/71/1317626971.db2.gz LOOYXRKZMCJXBQ-UHFFFAOYSA-N -2 0 336.797 3.004 20 10 EGCDRL O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1cc(F)ccc1F ZINC000808113907 1317625138 /nfs/dbraw/zinc/62/51/38/1317625138.db2.gz LQDMEXZBKOSUIR-UHFFFAOYSA-N -2 0 337.706 3.264 20 10 EGCDRL O=S(=O)([N-]c1ncc(F)s1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251387627 1377085744 /nfs/dbraw/zinc/08/57/44/1377085744.db2.gz CFOBRCBIMVSBKV-UHFFFAOYSA-N -2 0 343.188 3.095 20 10 EGCDRL Cc1noc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])c1C ZINC001251383788 1377085406 /nfs/dbraw/zinc/08/54/06/1377085406.db2.gz HIWADUYAIHTMAP-UHFFFAOYSA-N -2 0 337.184 3.105 20 10 EGCDRL O=C([O-])CCCCCNC(=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC000840992150 955574125 /nfs/dbraw/zinc/57/41/25/955574125.db2.gz LWBHVYSFOFXQGA-UHFFFAOYSA-N -2 0 349.214 3.143 20 10 EGCDRL O=C([O-])[C@]1(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])CC=CCC1 ZINC001605930880 972859893 /nfs/dbraw/zinc/85/98/93/972859893.db2.gz NBDCJLYIZMTNPU-OAHLLOKOSA-N -2 0 344.194 3.126 20 10 EGCDRL Cc1cccnc1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC001251384099 1377085466 /nfs/dbraw/zinc/08/54/66/1377085466.db2.gz NDTZWNMXHKCGLT-UHFFFAOYSA-N -2 0 333.196 3.203 20 10 EGCDRL Cc1ccc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])nc1 ZINC001251384132 1377085618 /nfs/dbraw/zinc/08/56/18/1377085618.db2.gz OPBPLZPDQLQDHT-UHFFFAOYSA-N -2 0 333.196 3.203 20 10 EGCDRL O=C([O-])c1cccc(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])c1 ZINC001602433105 971194819 /nfs/dbraw/zinc/19/48/19/971194819.db2.gz IQOLLHDQGRYMJJ-UHFFFAOYSA-N -2 0 340.162 3.327 20 10 EGCDRL COc1nc(NCc2cc(Cl)cc(Cl)c2[O-])ccc1C(=O)[O-] ZINC001599731949 991721568 /nfs/dbraw/zinc/72/15/68/991721568.db2.gz NKBJRJDIIBQPNP-UHFFFAOYSA-N -2 0 343.166 3.413 20 10 EGCDRL Cc1cccc(S(=O)(=O)Nc2ccc(O)c(COC(C)C)c2)c1 ZINC000290515290 456349773 /nfs/dbraw/zinc/34/97/73/456349773.db2.gz MCQLBGFRNKKTIN-UHFFFAOYSA-N -2 0 335.425 3.426 20 10 EGCDRL Cc1ccnc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])c1 ZINC001251384353 1377085373 /nfs/dbraw/zinc/08/53/73/1377085373.db2.gz WBNHVXVXUFDYFQ-UHFFFAOYSA-N -2 0 333.196 3.203 20 10 EGCDRL COc1ccc(Cl)c(S(=O)(=O)[N-]c2cc(F)c([O-])c(F)c2)c1 ZINC001189610981 1367068387 /nfs/dbraw/zinc/06/83/87/1367068387.db2.gz SUTWKITVGFEXIU-UHFFFAOYSA-N -2 0 349.742 3.133 20 10 EGCDRL O=S(=O)([N-]c1cc(F)ccn1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251387836 1377085723 /nfs/dbraw/zinc/08/57/23/1377085723.db2.gz MESWIDZGEQYADM-UHFFFAOYSA-N -2 0 337.159 3.034 20 10 EGCDRL Cc1cccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c1F ZINC000808115598 1317626687 /nfs/dbraw/zinc/62/66/87/1317626687.db2.gz KOMQXNVQCQZIFT-UHFFFAOYSA-N -2 0 333.743 3.433 20 10 EGCDRL O=S(=O)([N-]c1ccc([O-])c(F)c1F)c1cc2c(s1)CCCC2 ZINC001187206982 1388071371 /nfs/dbraw/zinc/07/13/71/1388071371.db2.gz OERCNVCJVWRRGT-UHFFFAOYSA-N -2 0 345.392 3.412 20 10 EGCDRL O=C([O-])[C@H]1CCCCN1Cc1cc(Cl)cc(Br)c1[O-] ZINC000708070465 977414008 /nfs/dbraw/zinc/41/40/08/977414008.db2.gz IVAOQNUFCXQJOI-LLVKDONJSA-N -2 0 348.624 3.247 20 10 EGCDRL O=C([O-])c1ccc(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])cc1 ZINC001574796732 957824829 /nfs/dbraw/zinc/82/48/29/957824829.db2.gz VYUIHOOMCMDJDQ-UHFFFAOYSA-N -2 0 340.162 3.327 20 10 EGCDRL Cc1nc(C)c(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)s1 ZINC000808115569 1317626235 /nfs/dbraw/zinc/62/62/35/1317626235.db2.gz JSNBFWRXGKEDCD-UHFFFAOYSA-N -2 0 336.797 3.059 20 10 EGCDRL Cc1ccnc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2Cl)c1 ZINC001197999815 1368939151 /nfs/dbraw/zinc/93/91/51/1368939151.db2.gz RYNVLPBDGRCIDV-UHFFFAOYSA-N -2 0 333.196 3.203 20 10 EGCDRL O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1c(F)cccc1F ZINC000808115891 1317626708 /nfs/dbraw/zinc/62/67/08/1317626708.db2.gz XTBTYRNFVZPEIB-UHFFFAOYSA-N -2 0 337.706 3.264 20 10 EGCDRL O=C([O-])[C@H]1CCC[C@H](C(=O)NCc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000911746505 1318764867 /nfs/dbraw/zinc/76/48/67/1318764867.db2.gz YHMMONXCNSUOBY-IUCAKERBSA-N -2 0 346.210 3.206 20 10 EGCDRL O=S(=O)([N-]c1ccc(F)cn1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251384330 1377085682 /nfs/dbraw/zinc/08/56/82/1377085682.db2.gz UYRFFBGRDANEML-UHFFFAOYSA-N -2 0 337.159 3.034 20 10 EGCDRL O=C([O-])[C@@]1(C(=O)NCc2cc(Cl)cc(Cl)c2[O-])CC=CCC1 ZINC001605930879 972857751 /nfs/dbraw/zinc/85/77/51/972857751.db2.gz NBDCJLYIZMTNPU-HNNXBMFYSA-N -2 0 344.194 3.126 20 10 EGCDRL CC(C)(CC(=O)[O-])CC(=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC000911746152 1318764695 /nfs/dbraw/zinc/76/46/95/1318764695.db2.gz WHHOHZAUUJRZBG-UHFFFAOYSA-N -2 0 334.199 3.206 20 10 EGCDRL O=C([O-])[C@@H]1CCCC[C@@H]1C(=O)NCc1cc(Cl)cc(Cl)c1[O-] ZINC000911745314 1318764149 /nfs/dbraw/zinc/76/41/49/1318764149.db2.gz SGVNCUJRMUUWIP-WDEREUQCSA-N -2 0 346.210 3.206 20 10 EGCDRL Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])c(Cl)c2)cn1 ZINC000788140544 1305877861 /nfs/dbraw/zinc/87/78/61/1305877861.db2.gz ZOJQEYXKSNTBQU-UHFFFAOYSA-N -2 0 333.196 3.203 20 10 EGCDRL Cc1ncccc1[N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-] ZINC001251383778 1377085518 /nfs/dbraw/zinc/08/55/18/1377085518.db2.gz GSVJKODVYCXLCV-UHFFFAOYSA-N -2 0 333.196 3.203 20 10 EGCDRL O=C([O-])[C@@H]1CCC[C@H](C(=O)NCc2cc(Cl)cc(Cl)c2[O-])C1 ZINC000911746504 1318764924 /nfs/dbraw/zinc/76/49/24/1318764924.db2.gz YHMMONXCNSUOBY-DTWKUNHWSA-N -2 0 346.210 3.206 20 10 EGCDRL O=S(=O)(Nc1ccc(O)c(F)c1F)c1ccc2occc2c1 ZINC001198854510 1369129969 /nfs/dbraw/zinc/12/99/69/1369129969.db2.gz DQTIVZIGAVFMKP-UHFFFAOYSA-N -2 0 325.292 3.217 20 10 EGCDRL COc1ccsc1S(=O)(=O)[N-]c1cc(Cl)c([O-])cc1F ZINC000808114560 1317626755 /nfs/dbraw/zinc/62/67/55/1317626755.db2.gz CFILMUBUUYOKJE-UHFFFAOYSA-N -2 0 337.781 3.056 20 10 EGCDRL O=C([O-])Cc1cccc(NCc2cc(Cl)cc([N+](=O)[O-])c2[O-])c1 ZINC000819579931 597139640 /nfs/dbraw/zinc/13/96/40/597139640.db2.gz RGJQMDFDXHUOEC-UHFFFAOYSA-N -2 0 336.731 3.193 20 10 EGCDRL Cc1noc(C)c1S(=O)(=O)[N-]c1cc(Cl)c([O-])c(Cl)c1 ZINC000130174036 1293647011 /nfs/dbraw/zinc/64/70/11/1293647011.db2.gz LOKRSCDOOCJNNZ-UHFFFAOYSA-N -2 0 337.184 3.105 20 10 EGCDRL O=S(=O)([N-]c1cc(F)c([O-])cc1F)c1cc2c(s1)CCCC2 ZINC001187214557 1388073386 /nfs/dbraw/zinc/07/33/86/1388073386.db2.gz AMMVLPLXNZNTLQ-UHFFFAOYSA-N -2 0 345.392 3.412 20 10 EGCDRL O=c1cc(-c2nc(-c3ccc4[n-]c(=S)sc4c3)no2)cc([O-])[nH]1 ZINC001212566425 1372729103 /nfs/dbraw/zinc/72/91/03/1372729103.db2.gz SVWILKBIQBNHPA-UHFFFAOYSA-N -2 0 344.377 3.108 20 10 EGCDRL Cc1csc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])n1 ZINC001251383917 1377085536 /nfs/dbraw/zinc/08/55/36/1377085536.db2.gz KUJMNOIAGDUOAW-UHFFFAOYSA-N -2 0 339.225 3.265 20 10 EGCDRL Cc1ccc(F)c(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c1 ZINC000808115220 1317627067 /nfs/dbraw/zinc/62/70/67/1317627067.db2.gz TUZOPZBJZJTMAU-UHFFFAOYSA-N -2 0 333.743 3.433 20 10 EGCDRL Cc1cccc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])n1 ZINC001251384344 1377085598 /nfs/dbraw/zinc/08/55/98/1377085598.db2.gz VNUOKYGFTSFATR-UHFFFAOYSA-N -2 0 333.196 3.203 20 10 EGCDRL CCc1ccc(OC)c(S(=O)(=O)[N-]c2cc(F)c([O-])c(F)c2)c1 ZINC001192821669 1367882346 /nfs/dbraw/zinc/88/23/46/1367882346.db2.gz UHDXGZQDKLCFBM-UHFFFAOYSA-N -2 0 343.351 3.042 20 10 EGCDRL O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1cccc(F)c1F ZINC000808114691 1317627228 /nfs/dbraw/zinc/62/72/28/1317627228.db2.gz FFJCMSMNVVTCAM-UHFFFAOYSA-N -2 0 337.706 3.264 20 10 EGCDRL CCOc1ccc(C)cc1S(=O)(=O)[N-]c1cc(F)c([O-])c(F)c1 ZINC001191821271 1367601876 /nfs/dbraw/zinc/60/18/76/1367601876.db2.gz GSZANBWSJIPGOV-UHFFFAOYSA-N -2 0 343.351 3.178 20 10 EGCDRL Cc1cncc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])c1 ZINC001251387693 1377085461 /nfs/dbraw/zinc/08/54/61/1377085461.db2.gz FUILAGSSDDZHOQ-UHFFFAOYSA-N -2 0 333.196 3.203 20 10 EGCDRL