smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1cncc(Cl)c1 ZINC000808115794 1317626742 /nfs/dbraw/zinc/62/67/42/1317626742.db2.gz SMDYGGJCYZEEDS-UHFFFAOYSA-N -2 1 337.159 3.034 20 10 EGCDML COc1ccc(Cl)c(S(=O)(=O)Nc2cc(F)c([O-])cc2F)c1 ZINC001189609823 1367067188 /nfs/dbraw/zinc/06/71/88/1367067188.db2.gz UMJGDCCTWSGCPH-UHFFFAOYSA-N -2 1 349.742 3.133 20 10 EGCDML O=C([O-])C[C@H]1CSCCN1Cc1cc(Cl)cc(Cl)c1[O-] ZINC000091133426 958127456 /nfs/dbraw/zinc/12/74/56/958127456.db2.gz IWZUFCKZSMLROW-JTQLQIEISA-N -2 1 336.240 3.091 20 10 EGCDML COc1cc(F)c(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c(F)c1 ZINC000776749090 1304192590 /nfs/dbraw/zinc/19/25/90/1304192590.db2.gz WXUOHSJRSNRZFS-UHFFFAOYSA-N -2 1 349.742 3.133 20 10 EGCDML O=C([O-])C[C@@H]1CSCCN1Cc1cc(Cl)cc(Cl)c1[O-] ZINC000091133427 958125760 /nfs/dbraw/zinc/12/57/60/958125760.db2.gz IWZUFCKZSMLROW-SNVBAGLBSA-N -2 1 336.240 3.091 20 10 EGCDML O=C([O-])c1ccccc1S(=O)(=O)[N-]c1ccc(O)c2ccccc12 ZINC001198780051 1369112702 /nfs/dbraw/zinc/11/27/02/1369112702.db2.gz YWNUSTWNNGSZSY-UHFFFAOYSA-N -2 1 343.360 3.044 20 10 EGCDML CC(C)(NCc1cc(Cl)cc(Cl)c1[O-])c1nocc1C(=O)[O-] ZINC001590870388 990772608 /nfs/dbraw/zinc/77/26/08/990772608.db2.gz FEVWNIBWFAEJTR-UHFFFAOYSA-N -2 1 345.182 3.410 20 10 EGCDML O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cnn(C2CCCC2)c1 ZINC000872361486 1296926814 /nfs/dbraw/zinc/92/68/14/1296926814.db2.gz DEDRKAFZOIRZCC-UHFFFAOYSA-N -2 1 341.820 3.158 20 10 EGCDML Cc1sc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cc1[N+](=O)[O-] ZINC000119423107 1293270196 /nfs/dbraw/zinc/27/01/96/1293270196.db2.gz HSTHMHBGZVKYRQ-UHFFFAOYSA-N -2 1 348.789 3.125 20 10 EGCDML O=C(NCc1cc(Cl)cc(Cl)c1[O-])c1c([O-])cccc1F ZINC000807839928 1317591146 /nfs/dbraw/zinc/59/11/46/1317591146.db2.gz MZHFNICDVLJHSR-UHFFFAOYSA-N -2 1 330.142 3.474 20 10 EGCDML [O-]c1c(Cl)cc(Cl)cc1CNc1ccc(-c2nn[n-]n2)cc1 ZINC000826510688 1424905317 /nfs/dbraw/zinc/90/53/17/1424905317.db2.gz FWBQDODYHASDNJ-UHFFFAOYSA-N -2 1 336.182 3.491 20 10 EGCDML CC(=O)c1cc(Cl)cc(CN2Cc3ccc(C(=O)[O-])cc3C2)c1[O-] ZINC000825946679 601417894 /nfs/dbraw/zinc/41/78/94/601417894.db2.gz KZOOUSFCWANJTE-UHFFFAOYSA-N -2 1 345.782 3.462 20 10 EGCDML C[C@H](NCc1cc(Cl)cc(F)c1[O-])c1ncc(C(=O)[O-])s1 ZINC001593291936 994673542 /nfs/dbraw/zinc/67/35/42/994673542.db2.gz GATMAIFZDGSCKC-LURJTMIESA-N -2 1 330.768 3.190 20 10 EGCDML O=C(NCc1cc(Cl)cc(Cl)c1[O-])c1ccc([O-])c(F)c1 ZINC000807837046 1317591328 /nfs/dbraw/zinc/59/13/28/1317591328.db2.gz YXTDQSDCBJOTME-UHFFFAOYSA-N -2 1 330.142 3.474 20 10 EGCDML O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1ccc(Cl)nc1 ZINC000808115385 1317627019 /nfs/dbraw/zinc/62/70/19/1317627019.db2.gz AESCIWCOPQYDDN-UHFFFAOYSA-N -2 1 337.159 3.034 20 10 EGCDML O=C([O-])Cc1cccc(NCc2cccc(Br)c2[O-])c1 ZINC000819579577 597138188 /nfs/dbraw/zinc/13/81/88/597138188.db2.gz FKVDELDFQBUNLY-UHFFFAOYSA-N -2 1 336.185 3.394 20 10 EGCDML Cc1c([N+](=O)[O-])cccc1S(=O)(=O)[N-]c1ccc(O)c(Cl)c1 ZINC000126120871 1293525992 /nfs/dbraw/zinc/52/59/92/1293525992.db2.gz CXNCWUPHXCWLGL-UHFFFAOYSA-N -2 1 342.760 3.063 20 10 EGCDML CN(Cc1c([O-])ccc(Cl)c1F)c1ccc(OCC(=O)[O-])cc1 ZINC001598504931 992490468 /nfs/dbraw/zinc/49/04/68/992490468.db2.gz CCWXWZNDZJQVAB-UHFFFAOYSA-N -2 1 339.750 3.285 20 10 EGCDML O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cnc2ccsc2c1 ZINC000776751243 1304193945 /nfs/dbraw/zinc/19/39/45/1304193945.db2.gz SBBLPHLCYKEIOO-UHFFFAOYSA-N -2 1 340.813 3.456 20 10 EGCDML CCCCn1cc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c(C)n1 ZINC000872361564 1296926321 /nfs/dbraw/zinc/92/63/21/1296926321.db2.gz HDTHFFWBOWABQE-UHFFFAOYSA-N -2 1 343.836 3.151 20 10 EGCDML O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1cc(F)cc(F)c1 ZINC000808115740 1317626998 /nfs/dbraw/zinc/62/69/98/1317626998.db2.gz QRKMOFLKECKECR-UHFFFAOYSA-N -2 1 337.706 3.264 20 10 EGCDML O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cccc2cccnc21 ZINC000193401850 1295862642 /nfs/dbraw/zinc/86/26/42/1295862642.db2.gz BLWVZGGNTMCPGE-UHFFFAOYSA-N -2 1 334.784 3.395 20 10 EGCDML O=C(c1ccccc1)c1ccc([O-])c(CN2CCC(F)(F)C2)c1[O-] ZINC000776293546 1304130899 /nfs/dbraw/zinc/13/08/99/1304130899.db2.gz ZUGOQPAIZSPWKG-UHFFFAOYSA-N -2 1 333.334 3.170 20 10 EGCDML COc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c(F)c1 ZINC000808115517 1317626827 /nfs/dbraw/zinc/62/68/27/1317626827.db2.gz HHONMDUFNUGABY-UHFFFAOYSA-N -2 1 349.742 3.133 20 10 EGCDML C[C@H](Oc1cc([O-])c(O)c2c1C(=O)c1ccccc1C2=O)C1=CC=C[CH]1 ZINC001229196616 1375785407 /nfs/dbraw/zinc/78/54/07/1375785407.db2.gz GZFBUQSMSCZNFQ-NSHDSACASA-N -2 1 347.346 3.341 20 10 EGCDML Cc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)c(F)c1 ZINC000808115468 1317627264 /nfs/dbraw/zinc/62/72/64/1317627264.db2.gz FQRYKSXRSWCQOT-UHFFFAOYSA-N -2 1 333.743 3.433 20 10 EGCDML C[C@@H](Oc1cc([O-])c(O)c2c1C(=O)c1ccccc1C2=O)C1=CC=C[CH]1 ZINC001229196615 1375785137 /nfs/dbraw/zinc/78/51/37/1375785137.db2.gz GZFBUQSMSCZNFQ-LLVKDONJSA-N -2 1 347.346 3.341 20 10 EGCDML C[C@@H](NCc1cc(Cl)cc(F)c1[O-])c1ncc(C(=O)[O-])s1 ZINC001593291938 994673487 /nfs/dbraw/zinc/67/34/87/994673487.db2.gz GATMAIFZDGSCKC-ZCFIWIBFSA-N -2 1 330.768 3.190 20 10 EGCDML COc1cc(F)cc(F)c1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC001320670024 1386686720 /nfs/dbraw/zinc/68/67/20/1386686720.db2.gz LWCMREAXROVEEA-UHFFFAOYSA-N -2 1 349.742 3.133 20 10 EGCDML Cc1cc(NC(=O)NCc2cccc(Cl)c2[O-])ccc1C(=O)[O-] ZINC001594323022 958135627 /nfs/dbraw/zinc/13/56/27/958135627.db2.gz MHLLHCMNKGKQGA-UHFFFAOYSA-N -2 1 334.759 3.374 20 10 EGCDML CCc1cc(O)ccc1[N-]S(=O)(=O)c1ccc2c(c1)CCCC2=O ZINC000295151417 455841225 /nfs/dbraw/zinc/84/12/25/455841225.db2.gz BSAXUDNJTSHLRD-UHFFFAOYSA-N -2 1 345.420 3.274 20 10 EGCDML O=S(=O)([N-]c1cccc(O)c1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251384634 1377085348 /nfs/dbraw/zinc/08/53/48/1377085348.db2.gz ZZRWQPKJNXLESM-UHFFFAOYSA-N -2 1 334.180 3.205 20 10 EGCDML O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cc(F)cc(F)c1F ZINC001190388853 1367248251 /nfs/dbraw/zinc/24/82/51/1367248251.db2.gz AYBURCVEEPNKKQ-UHFFFAOYSA-N -2 1 337.706 3.264 20 10 EGCDML Cc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Br)c2)s1 ZINC001260683999 1377124841 /nfs/dbraw/zinc/12/48/41/1377124841.db2.gz ODHZQXPTFDGSSU-UHFFFAOYSA-N -2 1 348.243 3.325 20 10 EGCDML CC(C)(NCc1cc(Cl)cc(Cl)c1[O-])c1cc(C(=O)[O-])on1 ZINC001590871310 990776912 /nfs/dbraw/zinc/77/69/12/990776912.db2.gz MUZLJRHIDALDGY-UHFFFAOYSA-N -2 1 345.182 3.410 20 10 EGCDML Cc1nn(C(C)C)c(C)c1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC000776750847 1304193528 /nfs/dbraw/zinc/19/35/28/1304193528.db2.gz LXXOSIITRQRVCV-UHFFFAOYSA-N -2 1 343.836 3.241 20 10 EGCDML Cc1ccc(N)cc1S(=O)(=O)[N-]c1cc(Cl)c([O-])c(Cl)c1 ZINC001210926554 1372455382 /nfs/dbraw/zinc/45/53/82/1372455382.db2.gz BQQLOXGWZQANEU-UHFFFAOYSA-N -2 1 347.223 3.390 20 10 EGCDML CCc1ccc(OC)c(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c1 ZINC001192821001 1367882339 /nfs/dbraw/zinc/88/23/39/1367882339.db2.gz IBNDYDAYIDNUHS-UHFFFAOYSA-N -2 1 341.816 3.417 20 10 EGCDML O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1c(F)cc(F)cc1F ZINC000070333954 1292256374 /nfs/dbraw/zinc/25/63/74/1292256374.db2.gz AKFQVYYXRMGJHS-UHFFFAOYSA-N -2 1 337.706 3.264 20 10 EGCDML Cc1ccc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])cn1 ZINC001251383857 1377085496 /nfs/dbraw/zinc/08/54/96/1377085496.db2.gz KJRKFWQQXBRCSU-UHFFFAOYSA-N -2 1 333.196 3.203 20 10 EGCDML O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cnc(Cl)c(F)c1 ZINC000394216777 1297675808 /nfs/dbraw/zinc/67/58/08/1297675808.db2.gz HEXXGVSAMYZUJS-UHFFFAOYSA-N -2 1 337.159 3.034 20 10 EGCDML O=C([O-])c1ccc(NC(=O)NCc2cccc(Cl)c2[O-])c(F)c1 ZINC001605806613 972519131 /nfs/dbraw/zinc/51/91/31/972519131.db2.gz IRSHELKXSGQAQD-UHFFFAOYSA-N -2 1 338.722 3.205 20 10 EGCDML