smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1cccc(CNC(=O)NCc2cccc(Cl)c2[O-])c1 ZINC001594771608 953561752 /nfs/dbraw/zinc/56/17/52/953561752.db2.gz JAJPLZMVDLXOCG-UHFFFAOYSA-N -2 1 334.759 2.743 20 10 EFCDML O=C([O-])c1ccc(CNC(=O)NCc2cccc(Cl)c2[O-])cc1 ZINC001594772863 953574656 /nfs/dbraw/zinc/57/46/56/953574656.db2.gz DIABBLRPYPNGOC-UHFFFAOYSA-N -2 1 334.759 2.743 20 10 EFCDML CC(=O)c1cc(Cl)cc(CN2CC(F)(F)C[C@@H]2C(=O)[O-])c1[O-] ZINC001589268266 985953075 /nfs/dbraw/zinc/95/30/75/985953075.db2.gz QCSMCJYGEIMUIK-LLVKDONJSA-N -2 1 333.718 2.542 20 10 EFCDML O=C([O-])c1c(F)cccc1S(=O)(=O)[N-]c1ccc(O)c(Cl)c1 ZINC001602232219 1096129686 /nfs/dbraw/zinc/12/96/86/1096129686.db2.gz RDNCNEJOBFJWNH-UHFFFAOYSA-N -2 1 345.735 2.684 20 10 EFCDML COc1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c(F)c1 ZINC000790406940 1277512892 /nfs/dbraw/zinc/51/28/92/1277512892.db2.gz YIMTZHBIMXUTEE-UHFFFAOYSA-N -2 1 331.752 2.994 20 10 EFCDML CO[C@H](CC(C)C)CS(=O)(=O)[N-]c1cc(Cl)c([O-])cc1F ZINC000817356864 1288548520 /nfs/dbraw/zinc/54/85/20/1288548520.db2.gz WQTJFULUXVWGTG-SECBINFHSA-N -2 1 339.816 2.988 20 10 EFCDML COc1cc([N-]S(=O)(=O)c2cc(Cl)cc(Cl)c2[O-])ccn1 ZINC001251389898 1315344999 /nfs/dbraw/zinc/34/49/99/1315344999.db2.gz NOQSLHUTBCJWEH-UHFFFAOYSA-N -2 1 349.195 2.903 20 10 EFCDML COC[C@H](C)Oc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O ZINC001227993638 1311885870 /nfs/dbraw/zinc/88/58/70/1311885870.db2.gz DYRDDXCCUCTHBO-JTQLQIEISA-N -2 1 342.347 2.595 20 10 EFCDML O=S(=O)([N-]c1cccc(CO)c1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251423279 1315347617 /nfs/dbraw/zinc/34/76/17/1315347617.db2.gz LFZMVTATRRIUHX-UHFFFAOYSA-N -2 1 348.207 2.992 20 10 EFCDML Cc1cc(NC(=O)NCc2cccc(Cl)c2[O-])ncc1C(=O)[O-] ZINC001600271121 1094931335 /nfs/dbraw/zinc/93/13/35/1094931335.db2.gz SCDFAMYTUMUQEV-UHFFFAOYSA-N -2 1 335.747 2.769 20 10 EFCDML Cc1cc(O)c(C(C)C)cc1[N-]S(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000267981277 474736096 /nfs/dbraw/zinc/73/60/96/474736096.db2.gz GCDYOZCATWNPFO-UHFFFAOYSA-N -2 1 338.385 2.651 20 10 EFCDML O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cccc2c1OCCO2 ZINC000776750870 1300647051 /nfs/dbraw/zinc/64/70/51/1300647051.db2.gz MGLRJDGAFAHFCG-UHFFFAOYSA-N -2 1 341.772 2.618 20 10 EFCDML CC(=O)[C@H](C)Oc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O ZINC001227994638 1311885901 /nfs/dbraw/zinc/88/59/01/1311885901.db2.gz OFZLNWJVGHSACZ-JTQLQIEISA-N -2 1 340.331 2.538 20 10 EFCDML Cc1ccc(S(=O)(=O)Nc2cc(Cl)c(O)cc2F)cc1N ZINC001250022567 1315167915 /nfs/dbraw/zinc/16/79/15/1315167915.db2.gz NDXSDEVTSVKARR-UHFFFAOYSA-N -2 1 330.768 2.876 20 10 EFCDML O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cs1 ZINC000120305000 713059837 /nfs/dbraw/zinc/05/98/37/713059837.db2.gz NTFUZALVUULPTE-UHFFFAOYSA-N -2 1 334.762 2.816 20 10 EFCDML CC1(C)C(C)(C)C1(C(=O)[O-])C(=O)NCc1cccc(Cl)c1[O-] ZINC001589206182 956666551 /nfs/dbraw/zinc/66/65/51/956666551.db2.gz XPXIAPYBCCHOTM-UHFFFAOYSA-N -2 1 325.792 2.799 20 10 EFCDML Cc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1Cl ZINC000320545515 600683608 /nfs/dbraw/zinc/68/36/08/600683608.db2.gz PBORRCWKDCRXEN-UHFFFAOYSA-N -2 1 341.772 2.853 20 10 EFCDML CC(=O)c1cc(Cl)cc(CN(C)[C@H](COC(C)C)C(=O)[O-])c1[O-] ZINC000825942369 604396620 /nfs/dbraw/zinc/39/66/20/604396620.db2.gz VNPARLGJINCTBK-CQSZACIVSA-N -2 1 343.807 2.558 20 10 EFCDML Cc1ccnc(S(=O)(=O)[N-]c2ccc([O-])c(Br)c2)c1 ZINC001198000508 1294823274 /nfs/dbraw/zinc/82/32/74/1294823274.db2.gz ZNRGUCCJYAVDCL-UHFFFAOYSA-N -2 1 343.202 2.659 20 10 EFCDML Cn1cc(S(=O)(=O)[N-]c2ccc(O)cc2F)c(C2CCCC2)n1 ZINC000901911959 1311186579 /nfs/dbraw/zinc/18/65/79/1311186579.db2.gz HGFWNMISZWRJEN-UHFFFAOYSA-N -2 1 339.392 2.723 20 10 EFCDML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(O)c(Cl)c2)cs1 ZINC000225614071 728174678 /nfs/dbraw/zinc/17/46/78/728174678.db2.gz KNBHMSYQWZCOCL-UHFFFAOYSA-N -2 1 333.774 2.606 20 10 EFCDML O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)c(Cl)c1 ZINC000386823814 972083294 /nfs/dbraw/zinc/08/32/94/972083294.db2.gz QQOUJMQAXKZAMC-UHFFFAOYSA-N -2 1 327.745 2.545 20 10 EFCDML Cc1oc(C)c(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c1C(=O)[O-] ZINC000389548045 972232353 /nfs/dbraw/zinc/23/23/53/972232353.db2.gz NDQMSWQZDIONOK-UHFFFAOYSA-N -3 1 345.760 2.754 20 10 EFCDML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(O)cc2)c(Cl)cc1F ZINC000776745877 978775203 /nfs/dbraw/zinc/77/52/03/978775203.db2.gz OMNOCXFHFICPAY-UHFFFAOYSA-N -2 1 345.735 2.684 20 10 EFCDML CC(C)(NCc1cc(Cl)cc(F)c1[O-])c1nocc1C(=O)[O-] ZINC001590870367 990771335 /nfs/dbraw/zinc/77/13/35/990771335.db2.gz CSULYVUIRPVQGO-UHFFFAOYSA-N -2 1 328.727 2.896 20 10 EFCDML C[C@@H](N[C@@H](C)c1cc([N+](=O)[O-])ccc1[O-])c1ncc(C(=O)[O-])s1 ZINC001609773953 1098453156 /nfs/dbraw/zinc/45/31/56/1098453156.db2.gz IVJKRUGCSCBHEE-JGVFFNPUSA-N -2 1 337.357 2.867 20 10 EFCDML O=C([O-])c1ccc2nc(SCC(=O)c3ccc([O-])c(O)c3)oc2c1 ZINC000740212673 600277061 /nfs/dbraw/zinc/27/70/61/600277061.db2.gz OTGHCSMBXQJSMR-UHFFFAOYSA-N -2 1 345.332 2.912 20 10 EFCDML COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c1 ZINC000776748925 1300628995 /nfs/dbraw/zinc/62/89/95/1300628995.db2.gz PXFMLXROZDJIOC-UHFFFAOYSA-N -2 1 343.788 2.864 20 10 EFCDML COc1ccc(-c2nn[n-]n2)cc1NCc1cccc(Cl)c1[O-] ZINC000826186843 1425808480 /nfs/dbraw/zinc/80/84/80/1425808480.db2.gz MMUNJGUVNPOOFL-UHFFFAOYSA-N -2 1 331.763 2.846 20 10 EFCDML COc1ccc(-c2nnn[n-]2)cc1NCc1cccc(Cl)c1[O-] ZINC000826186843 1425808487 /nfs/dbraw/zinc/80/84/87/1425808487.db2.gz MMUNJGUVNPOOFL-UHFFFAOYSA-N -2 1 331.763 2.846 20 10 EFCDML COc1ccc(-c2nnn[n-]2)cc1NCc1cc(Cl)cc(F)c1O ZINC000826186077 1427645720 /nfs/dbraw/zinc/64/57/20/1427645720.db2.gz DAWCDMYMOSUSKA-UHFFFAOYSA-N -2 1 349.753 2.986 20 10 EFCDML COc1ccc(-c2nn[n-]n2)cc1NCc1cc(Cl)cc(F)c1[O-] ZINC000826186077 1427645725 /nfs/dbraw/zinc/64/57/25/1427645725.db2.gz DAWCDMYMOSUSKA-UHFFFAOYSA-N -2 1 349.753 2.986 20 10 EFCDML COc1ccc(-c2nnn[n-]2)cc1NCc1cc(Cl)cc(F)c1[O-] ZINC000826186077 1427645727 /nfs/dbraw/zinc/64/57/27/1427645727.db2.gz DAWCDMYMOSUSKA-UHFFFAOYSA-N -2 1 349.753 2.986 20 10 EFCDML O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1ccc(F)cc1Cl ZINC000314605111 718117756 /nfs/dbraw/zinc/11/77/56/718117756.db2.gz DNBAVADVOCOUMZ-UHFFFAOYSA-N -2 1 345.735 2.684 20 10 EFCDML Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc(O)cc1C(=O)[O-] ZINC000386995885 972096046 /nfs/dbraw/zinc/09/60/46/972096046.db2.gz GUZAQFGHIYELKF-UHFFFAOYSA-N -2 1 341.772 2.853 20 10 EFCDML CC(C)(C(=O)[O-])n1cc(NCc2cc(Cl)cc(F)c2[O-])cn1 ZINC001588619911 969889626 /nfs/dbraw/zinc/88/96/26/969889626.db2.gz HOCFJVGNNJVBIL-UHFFFAOYSA-N -2 1 327.743 2.813 20 10 EFCDML C[C@@H](N[C@@H](C)c1ncc(C(=O)[O-])s1)c1cc([N+](=O)[O-])ccc1[O-] ZINC001609773954 1098453407 /nfs/dbraw/zinc/45/34/07/1098453407.db2.gz IVJKRUGCSCBHEE-SFYZADRCSA-N -2 1 337.357 2.867 20 10 EFCDML O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1c[nH]nc1C(F)(F)F ZINC000821192364 1277465370 /nfs/dbraw/zinc/46/53/70/1277465370.db2.gz SWHNDBPUTFXGJA-UHFFFAOYSA-N -2 1 341.698 2.588 20 10 EFCDML O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1c[nH]c2ncccc12 ZINC000808113717 1281540166 /nfs/dbraw/zinc/54/01/66/1281540166.db2.gz HHBHQUQXZKKDLV-UHFFFAOYSA-N -2 1 341.751 2.862 20 10 EFCDML O=S(=O)(Cc1cc(F)ccc1F)Nc1cc(F)c([O-])cc1F ZINC001189689611 1291812251 /nfs/dbraw/zinc/81/22/51/1291812251.db2.gz DEJFKWGGDGJGBN-UHFFFAOYSA-N -2 1 335.278 2.891 20 10 EFCDML O=S(=O)([N-]c1c(F)cc([O-])cc1F)C(Cl)(Cl)Cl ZINC001192041061 1292757768 /nfs/dbraw/zinc/75/77/68/1292757768.db2.gz RZNGHMQKEIJHTA-UHFFFAOYSA-N -2 1 326.535 2.740 20 10 EFCDML COC(=O)c1csc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c1 ZINC000776748842 1300633072 /nfs/dbraw/zinc/63/30/72/1300633072.db2.gz LCLMQJWDPXOKHR-UHFFFAOYSA-N -2 1 347.801 2.695 20 10 EFCDML COc1ccc(F)cc1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC001260649622 1316353908 /nfs/dbraw/zinc/35/39/08/1316353908.db2.gz GAMHQUVYOAPIBH-UHFFFAOYSA-N -2 1 331.752 2.994 20 10 EFCDML CSc1ccccc1S(=O)(=O)[N-]c1ccc(O)cc1C(=O)[O-] ZINC000790606043 978799861 /nfs/dbraw/zinc/79/98/61/978799861.db2.gz DHYUPRIHNMLGKP-UHFFFAOYSA-N -2 1 339.394 2.613 20 10 EFCDML O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1ccc(C(F)F)cc1 ZINC000806632904 978850801 /nfs/dbraw/zinc/85/08/01/978850801.db2.gz WCMSEZBEWQWGCY-UHFFFAOYSA-N -2 1 343.307 2.829 20 10 EFCDML Cc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1cc(Cl)c([O-])cc1F ZINC000808115665 978851699 /nfs/dbraw/zinc/85/16/99/978851699.db2.gz NKDBMPJPAKCYOA-UHFFFAOYSA-N -3 1 349.723 2.585 20 10 EFCDML O=C([O-])CC1(CNC(=O)NCc2cccc(Cl)c2[O-])CCCC1 ZINC001601918227 1095975079 /nfs/dbraw/zinc/97/50/79/1095975079.db2.gz LOZAQCFAFOGPOG-UHFFFAOYSA-N -2 1 340.807 2.880 20 10 EFCDML O=C([O-])c1cc([N-]S(=O)(=O)c2cc(F)cc(Cl)c2)ccc1O ZINC000755411626 575584217 /nfs/dbraw/zinc/58/42/17/575584217.db2.gz BARVKLKAGUPHTL-UHFFFAOYSA-N -2 1 345.735 2.684 20 10 EFCDML CCc1cc(O)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])sc1C ZINC000790416135 1277526826 /nfs/dbraw/zinc/52/68/26/1277526826.db2.gz RYCHWEWCOABOER-UHFFFAOYSA-N -2 1 341.410 2.824 20 10 EFCDML COc1ccccc1S(=O)(=O)[N-]c1cc(Cl)c([O-])cc1F ZINC000808115491 1281542563 /nfs/dbraw/zinc/54/25/63/1281542563.db2.gz GQKXDHUIXFLWKU-UHFFFAOYSA-N -2 1 331.752 2.994 20 10 EFCDML O=C(Nc1ccc(-n2ccc(=O)[n-]2)cc1)c1ccc(O)c([O-])c1Cl ZINC001193228995 1293225122 /nfs/dbraw/zinc/22/51/22/1293225122.db2.gz BZPGELFIMLNQJF-UHFFFAOYSA-N -2 1 345.742 2.895 20 10 EFCDML CC(=O)[C@@H](C)Oc1cc(O)cc2c1C(=O)c1c(O)cc(C)cc1C2=O ZINC001227994640 1311886259 /nfs/dbraw/zinc/88/62/59/1311886259.db2.gz OFZLNWJVGHSACZ-SNVBAGLBSA-N -2 1 340.331 2.538 20 10 EFCDML Cc1csc(C(=O)[O-])c1S(=O)(=O)[N-]c1ccc(O)c(C)c1 ZINC000226478467 959887883 /nfs/dbraw/zinc/88/78/83/959887883.db2.gz YTHNYEYEEOYSFV-UHFFFAOYSA-N -2 1 327.383 2.570 20 10 EFCDML O=C([O-])c1ccc(CCC(=O)NCc2cccc(Cl)c2[O-])cc1 ZINC001608315501 1097891762 /nfs/dbraw/zinc/89/17/62/1097891762.db2.gz BEQDWSQFDWVGNZ-UHFFFAOYSA-N -2 1 333.771 2.993 20 10 EFCDML CC(C)Cn1cnc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c1 ZINC000182495825 474190157 /nfs/dbraw/zinc/19/01/57/474190157.db2.gz JYLRUGCQHMYURN-UHFFFAOYSA-N -2 1 329.809 2.699 20 10 EFCDML Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(O)cc1C ZINC000080357682 1298449870 /nfs/dbraw/zinc/44/98/70/1298449870.db2.gz IQMYQKIVCNRGIR-UHFFFAOYSA-N -2 1 327.383 2.570 20 10 EFCDML COC(=O)c1cc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c(C)o1 ZINC000776750874 1300646909 /nfs/dbraw/zinc/64/69/09/1300646909.db2.gz MHCNXIOZZTWFPR-UHFFFAOYSA-N -2 1 345.760 2.534 20 10 EFCDML C[C@@H]([N-]S(=O)(=O)c1cc(Cl)cc(Cl)c1[O-])C(F)(F)F ZINC001251432712 1315348073 /nfs/dbraw/zinc/34/80/73/1315348073.db2.gz KCTPCWQVEMTZAL-SCSAIBSYSA-N -2 1 338.134 2.928 20 10 EFCDML CSc1cc(O)ccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000792702738 978801127 /nfs/dbraw/zinc/80/11/27/978801127.db2.gz FIKYGYYBLAEROX-UHFFFAOYSA-N -2 1 339.394 2.613 20 10 EFCDML O=C([O-])CCNC(=O)c1ccc(NCc2cccc(Cl)c2[O-])cc1 ZINC001602024169 1096023883 /nfs/dbraw/zinc/02/38/83/1096023883.db2.gz HHKSUSOEFRTGFP-UHFFFAOYSA-N -2 1 348.786 2.862 20 10 EFCDML O=C([O-])Cc1cccc(NCc2cccc(Br)c2[O-])n1 ZINC001602140795 1096086611 /nfs/dbraw/zinc/08/66/11/1096086611.db2.gz BTKVJGOBDNMNEO-UHFFFAOYSA-N -2 1 337.173 2.789 20 10 EFCDML O=C([O-])c1ccc(/C=C2/SC(=S)[N-]C2=O)c(Br)c1 ZINC001609044131 1098119783 /nfs/dbraw/zinc/11/97/83/1098119783.db2.gz QBYQQFSMNLYYSZ-XBXARRHUSA-N -2 1 344.211 2.636 20 10 EFCDML Cc1cc(O)ccc1[N-]S(=O)(=O)c1cc(Cl)cc(C(=O)[O-])c1 ZINC000832899591 600684286 /nfs/dbraw/zinc/68/42/86/600684286.db2.gz QPDFEWISBCZMEO-UHFFFAOYSA-N -2 1 341.772 2.853 20 10 EFCDML O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1cnc2n1CCCC2 ZINC000901928612 1311204778 /nfs/dbraw/zinc/20/47/78/1311204778.db2.gz KZIFTDNSWOAGTQ-UHFFFAOYSA-N -2 1 345.783 2.518 20 10 EFCDML Cc1cc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2Cl)ccc1O ZINC000320489307 723890302 /nfs/dbraw/zinc/89/03/02/723890302.db2.gz HYZVZOHSGDUIRH-UHFFFAOYSA-N -2 1 341.772 2.853 20 10 EFCDML CC(C)(C)[C@@H](C(=O)[O-])C(=O)NCc1cccc(Br)c1[O-] ZINC001573389622 958686674 /nfs/dbraw/zinc/68/66/74/958686674.db2.gz FBCWTAALZWKNKB-SNVBAGLBSA-N -2 1 344.205 2.518 20 10 EFCDML O=C([O-])Cn1ncc2ccc(NCc3cc(F)cc(F)c3[O-])cc21 ZINC001602169603 1096099929 /nfs/dbraw/zinc/09/99/29/1096099929.db2.gz IQUUPINFFXYEBF-UHFFFAOYSA-N -2 1 333.294 2.717 20 10 EFCDML O=C([O-])c1cnc(SCc2cc(=O)oc3cc([O-])ccc23)s1 ZINC001608979158 1098097041 /nfs/dbraw/zinc/09/70/41/1098097041.db2.gz MHUSAHDARMSCCI-UHFFFAOYSA-N -2 1 335.362 2.946 20 10 EFCDML Cc1cc([N-]S(=O)(=O)c2cc(C(=O)[O-])cc(F)c2C)ccc1O ZINC000322688908 1106623859 /nfs/dbraw/zinc/62/38/59/1106623859.db2.gz IVAXTZJPIVQONY-UHFFFAOYSA-N -2 1 339.344 2.647 20 10 EFCDML CCn1nc(C)c(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c1C ZINC000271983637 474599528 /nfs/dbraw/zinc/59/95/28/474599528.db2.gz XOMAOGZWMPRADQ-UHFFFAOYSA-N -2 1 329.809 2.680 20 10 EFCDML CCOC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)o1 ZINC000776748809 1300631860 /nfs/dbraw/zinc/63/18/60/1300631860.db2.gz IWRVGYPPTBCMAE-UHFFFAOYSA-N -2 1 345.760 2.616 20 10 EFCDML Nc1cc(F)ccc1S(=O)(=O)Nc1cc(F)c(O)c(Cl)c1 ZINC001214494110 1314699423 /nfs/dbraw/zinc/69/94/23/1314699423.db2.gz IBEFBISPYDXOJM-UHFFFAOYSA-N -2 1 334.731 2.707 20 10 EFCDML O=S(=O)([N-]c1ccccc1CO)c1cc(Cl)cc(Cl)c1[O-] ZINC001251418875 1315347137 /nfs/dbraw/zinc/34/71/37/1315347137.db2.gz OBYHVPSXBSZYMZ-UHFFFAOYSA-N -2 1 348.207 2.992 20 10 EFCDML O=[N+]([O-])c1cc(Cl)cc(CNc2cccc(-c3nnn[n-]3)c2)c1[O-] ZINC000826497771 1449543919 /nfs/dbraw/zinc/54/39/19/1449543919.db2.gz UEDXFJWPCWMLFE-UHFFFAOYSA-N -2 1 346.734 2.746 20 10 EFCDML Cc1cc(S(=O)(=O)[N-]c2ccc(O)cc2C(=O)[O-])c(C)s1 ZINC000048847207 957468137 /nfs/dbraw/zinc/46/81/37/957468137.db2.gz WUZNAEOZMRIDKT-UHFFFAOYSA-N -2 1 327.383 2.570 20 10 EFCDML CCc1cc(O)ccc1[N-]S(=O)(=O)c1cccc(F)c1C(=O)[O-] ZINC001610060737 1098534931 /nfs/dbraw/zinc/53/49/31/1098534931.db2.gz ZOSLCDDZAPRCNO-UHFFFAOYSA-N -2 1 339.344 2.593 20 10 EFCDML O=C([O-])c1ccc(S(=O)(=O)[N-]c2cccc(N3CCCC3)c2)cc1 ZINC000324212555 600423553 /nfs/dbraw/zinc/42/35/53/600423553.db2.gz PSJLZVOFOQTVSD-UHFFFAOYSA-N -2 1 346.408 2.786 20 10 EFCDML Cc1cc(O)ccc1[N-]S(=O)(=O)c1cc(Cl)ccc1C(=O)[O-] ZINC000738463410 600679245 /nfs/dbraw/zinc/67/92/45/600679245.db2.gz ALMDXSYEGWDZLX-UHFFFAOYSA-N -2 1 341.772 2.853 20 10 EFCDML CO[C@@H](CC(C)C)CS(=O)(=O)[N-]c1cc(Cl)c([O-])cc1F ZINC000817356865 1288548499 /nfs/dbraw/zinc/54/84/99/1288548499.db2.gz WQTJFULUXVWGTG-VIFPVBQESA-N -2 1 339.816 2.988 20 10 EFCDML COC(=O)c1cc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)oc1C ZINC000776749091 1300627211 /nfs/dbraw/zinc/62/72/11/1300627211.db2.gz WZIUBCZCBFMXHA-UHFFFAOYSA-N -2 1 345.760 2.534 20 10 EFCDML CSc1ccccc1NC(=S)NCC(=O)c1ccc(O)c(O)c1 ZINC001249712973 1315126195 /nfs/dbraw/zinc/12/61/95/1315126195.db2.gz GHRFRLWFUFJFCN-UHFFFAOYSA-N -2 1 348.449 2.989 20 10 EFCDML CCCN(Cc1ccc(-c2nnn[n-]2)cc1)C(=O)c1cc([O-])cs1 ZINC000736480221 1427408749 /nfs/dbraw/zinc/40/87/49/1427408749.db2.gz MAXYOQNMKGDOGI-UHFFFAOYSA-N -2 1 343.412 2.686 20 10 EFCDML O=C([O-])c1ccc(F)c(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c1 ZINC000317901200 716377586 /nfs/dbraw/zinc/37/75/86/716377586.db2.gz HGUDOHLETCXSHP-UHFFFAOYSA-N -3 1 345.735 2.684 20 10 EFCDML O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cccc2nsnc21 ZINC000070333916 728156561 /nfs/dbraw/zinc/15/65/61/728156561.db2.gz AGIDEKUBPBZDBJ-UHFFFAOYSA-N -2 1 341.801 2.851 20 10 EFCDML O=C([O-])c1ccccc1CNC(=O)NCc1cccc(Cl)c1[O-] ZINC001605808767 972528687 /nfs/dbraw/zinc/52/86/87/972528687.db2.gz ZNMNTFZWFQTUJQ-UHFFFAOYSA-N -2 1 334.759 2.743 20 10 EFCDML O=C([O-])Cc1sccc1C(=O)NCc1cccc(Cl)c1[O-] ZINC001602158522 1096097400 /nfs/dbraw/zinc/09/74/00/1096097400.db2.gz VQVFRIXWEKPTJE-UHFFFAOYSA-N -2 1 325.773 2.664 20 10 EFCDML Cc1cc([N-]S(=O)(=O)c2cc(Cl)ccc2C(=O)[O-])ccc1O ZINC001607696723 1097702614 /nfs/dbraw/zinc/70/26/14/1097702614.db2.gz DAMLFMFAMHPGRV-UHFFFAOYSA-N -2 1 341.772 2.853 20 10 EFCDML O=S(=O)(Cc1ccc(F)cc1F)Nc1cc(F)c([O-])cc1F ZINC001189824979 1291882650 /nfs/dbraw/zinc/88/26/50/1291882650.db2.gz SJEYCNLWNWGHLO-UHFFFAOYSA-N -2 1 335.278 2.891 20 10 EFCDML O=S(=O)([N-]c1ccc(CO)cc1)c1cc(Cl)cc(Cl)c1[O-] ZINC001251419276 1315346906 /nfs/dbraw/zinc/34/69/06/1315346906.db2.gz YADUHETYPIQMGB-UHFFFAOYSA-N -2 1 348.207 2.992 20 10 EFCDML O=C([O-])c1cc([N-]S(=O)(=O)c2ccc(F)cc2Cl)ccc1O ZINC000314226602 716954404 /nfs/dbraw/zinc/95/44/04/716954404.db2.gz FULYDPJKWZLWNN-UHFFFAOYSA-N -2 1 345.735 2.684 20 10 EFCDML O=C([O-])c1csc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c1 ZINC000225613629 728174257 /nfs/dbraw/zinc/17/42/57/728174257.db2.gz RENCDMPYHFHUBK-UHFFFAOYSA-N -3 1 333.774 2.606 20 10 EFCDML CCc1cc(O)ccc1[N-]S(=O)(=O)c1csc(C(=O)[O-])c1 ZINC000790418081 978799196 /nfs/dbraw/zinc/79/91/96/978799196.db2.gz SBASIXGWSOCWNA-UHFFFAOYSA-N -2 1 327.383 2.515 20 10 EFCDML CCc1oc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC001597790381 989310447 /nfs/dbraw/zinc/31/04/47/989310447.db2.gz AIXIYAGEKFOKND-UHFFFAOYSA-N -3 1 345.760 2.700 20 10 EFCDML CSc1cc(O)ccc1[N-]S(=O)(=O)c1ccccc1C(=O)[O-] ZINC001610386339 1098650334 /nfs/dbraw/zinc/65/03/34/1098650334.db2.gz VRBZYCAMUOSWTF-UHFFFAOYSA-N -2 1 339.394 2.613 20 10 EFCDML COC(=O)c1cc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)cs1 ZINC000408513816 257984635 /nfs/dbraw/zinc/98/46/35/257984635.db2.gz UOEPYXFKBZYELG-UHFFFAOYSA-N -2 1 347.801 2.695 20 10 EFCDML O=C(c1ccc(O)cc1)N1CCN(Cc2cccc(Cl)c2O)CC1 ZINC000179754359 473718397 /nfs/dbraw/zinc/71/83/97/473718397.db2.gz WSIONAZLTFKKQI-UHFFFAOYSA-N -2 1 346.814 2.709 20 10 EFCDML CCC[N@H+](CC(=O)[O-])Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000737014357 599853228 /nfs/dbraw/zinc/85/32/28/599853228.db2.gz GZBXUGDCJXFIGF-UHFFFAOYSA-N -2 1 343.379 2.625 20 10 EFCDML CCC[N@@H+](CC(=O)[O-])Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000737014357 599853230 /nfs/dbraw/zinc/85/32/30/599853230.db2.gz GZBXUGDCJXFIGF-UHFFFAOYSA-N -2 1 343.379 2.625 20 10 EFCDML O=C([O-])c1cccc(S(=O)(=O)[N-]c2cccc(N3CCCC3)c2)c1 ZINC000062273172 600423159 /nfs/dbraw/zinc/42/31/59/600423159.db2.gz NMVQXYYGIFTAPH-UHFFFAOYSA-N -2 1 346.408 2.786 20 10 EFCDML CCc1cc(O)ccc1[N-]S(=O)(=O)c1cc(F)cc(C(=O)[O-])c1 ZINC000790415237 1277526644 /nfs/dbraw/zinc/52/66/44/1277526644.db2.gz BUDZACWJURKNSG-UHFFFAOYSA-N -2 1 339.344 2.593 20 10 EFCDML O=S(=O)([N-]c1cc(Cl)c([O-])cc1F)c1cccc2c1OCO2 ZINC000808114152 1281542297 /nfs/dbraw/zinc/54/22/97/1281542297.db2.gz SAODSPXHWBUJHR-UHFFFAOYSA-N -2 1 345.735 2.714 20 10 EFCDML O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cccc2nccnc21 ZINC001194978654 1293765136 /nfs/dbraw/zinc/76/51/36/1293765136.db2.gz HKYFEYAKLIKJIH-UHFFFAOYSA-N -2 1 335.772 2.790 20 10 EFCDML Cc1ccc(N)cc1S(=O)(=O)Nc1cc(Cl)c(O)cc1F ZINC001250022360 1315167962 /nfs/dbraw/zinc/16/79/62/1315167962.db2.gz KMURSNGVTDXYPX-UHFFFAOYSA-N -2 1 330.768 2.876 20 10 EFCDML Cc1noc(C)c1S(=O)(=O)[N-]c1ccc([O-])c(Br)c1 ZINC001258637331 1316168999 /nfs/dbraw/zinc/16/89/99/1316168999.db2.gz JFELFBORWKFCSM-UHFFFAOYSA-N -2 1 347.190 2.560 20 10 EFCDML CCN(C(=O)c1cc([O-])cs1)[C@H](C)c1ccc(-c2nnn[n-]2)cc1 ZINC000821160867 1425869374 /nfs/dbraw/zinc/86/93/74/1425869374.db2.gz RNJOAZWYYXQBRL-SNVBAGLBSA-N -2 1 343.412 2.857 20 10 EFCDML CCc1cc(O)ccc1[N-]S(=O)(=O)c1cc(F)ccc1C(=O)[O-] ZINC001597482302 987977241 /nfs/dbraw/zinc/97/72/41/987977241.db2.gz DMCDIZWMSBZXHC-UHFFFAOYSA-N -2 1 339.344 2.593 20 10 EFCDML O=C([O-])[C@@H](CNC(=O)c1c(F)ccc(O)c1[O-])C1CCCCCC1 ZINC001601453062 1095681403 /nfs/dbraw/zinc/68/14/03/1095681403.db2.gz GXCHGQBBIKDBIE-NSHDSACASA-N -2 1 339.363 2.638 20 10 EFCDML Cc1cc([N-]S(=O)(=O)c2ccsc2C(=O)[O-])c(C)c(C)c1O ZINC001610474634 1098697481 /nfs/dbraw/zinc/69/74/81/1098697481.db2.gz RTLIEQINTBJBFB-UHFFFAOYSA-N -2 1 341.410 2.878 20 10 EFCDML O=C([O-])c1cc(Cl)cc(S(=O)(=O)[N-]c2ccc(O)cc2)c1 ZINC001610810472 1098904163 /nfs/dbraw/zinc/90/41/63/1098904163.db2.gz ALUMXMJRUCFZNA-UHFFFAOYSA-N -2 1 327.745 2.545 20 10 EFCDML O=C([O-])c1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(O)cc1 ZINC001610833297 1098924083 /nfs/dbraw/zinc/92/40/83/1098924083.db2.gz WTHDNQMKZDSZDV-UHFFFAOYSA-N -2 1 327.745 2.545 20 10 EFCDML O=C(NCc1cc(Cl)cc(Cl)c1[O-])C(=O)c1ccc([O-])cc1 ZINC000807836386 1281447642 /nfs/dbraw/zinc/44/76/42/1281447642.db2.gz VRNUXKLOABQPGH-UHFFFAOYSA-N -2 1 340.162 2.904 20 10 EFCDML CCc1nn(C)c(CC)c1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC000776750552 1300632677 /nfs/dbraw/zinc/63/26/77/1300632677.db2.gz HIFURJPGIVXIHX-UHFFFAOYSA-N -2 1 343.836 2.705 20 10 EFCDML O=C([O-])Cc1ccccc1NC(=O)NCc1cccc(Cl)c1[O-] ZINC001595137003 952060311 /nfs/dbraw/zinc/06/03/11/952060311.db2.gz UDTZRMJGSNNKKV-UHFFFAOYSA-N -2 1 334.759 2.994 20 10 EFCDML O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1cccc(Cl)c1 ZINC000013464000 957094367 /nfs/dbraw/zinc/09/43/67/957094367.db2.gz FSZRFHRXWRGECO-UHFFFAOYSA-N -2 1 327.745 2.545 20 10 EFCDML CCC(CC)(CNC(=O)NCc1cccc(Cl)c1[O-])C(=O)[O-] ZINC001339878081 962084794 /nfs/dbraw/zinc/08/47/94/962084794.db2.gz ZACIODGGGKCTFN-UHFFFAOYSA-N -2 1 328.796 2.736 20 10 EFCDML O=C([O-])c1cc(O)ccc1[N-]S(=O)(=O)c1cc(F)cc(Cl)c1 ZINC000776433006 978748141 /nfs/dbraw/zinc/74/81/41/978748141.db2.gz IXAYBJDVAMHGSD-UHFFFAOYSA-N -2 1 345.735 2.684 20 10 EFCDML CSc1cc(O)ccc1[N-]S(=O)(=O)c1ccc(C(=O)[O-])cc1 ZINC000792703500 978801096 /nfs/dbraw/zinc/80/10/96/978801096.db2.gz YAIOVVJXADMZNR-UHFFFAOYSA-N -2 1 339.394 2.613 20 10 EFCDML Cc1cc(C(=O)[O-])c([N+](=O)[O-])c(NCc2cccc(Cl)c2[O-])n1 ZINC001600105730 1094774478 /nfs/dbraw/zinc/77/44/78/1094774478.db2.gz KAKZFCQJQLYWOD-UHFFFAOYSA-N -2 1 337.719 2.968 20 10 EFCDML O=C([O-])c1ccc(/C=C2\SC(=S)[N-]C2=O)c(Br)c1 ZINC001609044132 1098119684 /nfs/dbraw/zinc/11/96/84/1098119684.db2.gz QBYQQFSMNLYYSZ-YWEYNIOJSA-N -2 1 344.211 2.636 20 10 EFCDML C[C@@H](N[C@H](C)c1cc([N+](=O)[O-])ccc1[O-])c1ncc(C(=O)[O-])s1 ZINC001609773952 1098453165 /nfs/dbraw/zinc/45/31/65/1098453165.db2.gz IVJKRUGCSCBHEE-HTQZYQBOSA-N -2 1 337.357 2.867 20 10 EFCDML O=C([O-])c1ccc(F)cc1S(=O)(=O)[N-]c1ccc(O)c(Cl)c1 ZINC001610832943 1098922112 /nfs/dbraw/zinc/92/21/12/1098922112.db2.gz QXSPLRRMGRYEAC-UHFFFAOYSA-N -2 1 345.735 2.684 20 10 EFCDML O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c(F)c1 ZINC000318009394 716548335 /nfs/dbraw/zinc/54/83/35/716548335.db2.gz WGSWLLQHCNCIIB-UHFFFAOYSA-N -3 1 345.735 2.684 20 10 EFCDML Cc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(=O)[O-])c2)c(Cl)c1 ZINC000314305040 719367721 /nfs/dbraw/zinc/36/77/21/719367721.db2.gz VLJLKBOHAWDJGL-UHFFFAOYSA-N -2 1 341.772 2.853 20 10 EFCDML Cc1cc(O)ccc1[N-]S(=O)(=O)c1cc(C(=O)[O-])cc(F)c1C ZINC000322041250 970840901 /nfs/dbraw/zinc/84/09/01/970840901.db2.gz VLYGYJKAJUXMOM-UHFFFAOYSA-N -2 1 339.344 2.647 20 10 EFCDML CC(C)(C)[C@H](C(=O)[O-])C(=O)NCc1cccc(Br)c1[O-] ZINC001573389621 958686898 /nfs/dbraw/zinc/68/68/98/958686898.db2.gz FBCWTAALZWKNKB-JTQLQIEISA-N -2 1 344.205 2.518 20 10 EFCDML Cc1oc(CNC(=O)NCc2cccc(Cl)c2[O-])cc1C(=O)[O-] ZINC001600849188 1095379530 /nfs/dbraw/zinc/37/95/30/1095379530.db2.gz NSSUSEAYSQQUNE-UHFFFAOYSA-N -2 1 338.747 2.645 20 10 EFCDML O=C([O-])[C@H](CNC(=O)c1c(F)ccc(O)c1[O-])C1CCCCCC1 ZINC001601453061 1095681504 /nfs/dbraw/zinc/68/15/04/1095681504.db2.gz GXCHGQBBIKDBIE-LLVKDONJSA-N -2 1 339.363 2.638 20 10 EFCDML O=C([O-])Cc1ccc(NC(=O)NCc2cccc(Cl)c2[O-])cc1 ZINC001608779574 1098019305 /nfs/dbraw/zinc/01/93/05/1098019305.db2.gz ILYYHOGSSRQBAZ-UHFFFAOYSA-N -2 1 334.759 2.994 20 10 EFCDML Cc1cc(C(=O)[O-])nc(NCc2cccc(Br)c2[O-])n1 ZINC001610444137 1098680983 /nfs/dbraw/zinc/68/09/83/1098680983.db2.gz PTWNAGZCMBGAQZ-UHFFFAOYSA-N -2 1 338.161 2.563 20 10 EFCDML COc1cccc(OC)c1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC000775287031 1291827382 /nfs/dbraw/zinc/82/73/82/1291827382.db2.gz GMTUWIWGCQMFET-UHFFFAOYSA-N -2 1 343.788 2.864 20 10 EFCDML O=S(=O)([N-]c1ccc([O-])c(F)c1)c1ccc(C(F)(F)F)cn1 ZINC001194295135 1293592223 /nfs/dbraw/zinc/59/22/23/1293592223.db2.gz RYJOQFYGPVUMLL-UHFFFAOYSA-N -2 1 336.266 2.746 20 10 EFCDML O=S(=O)([N-]c1ccc([O-])c(F)c1)c1ncccc1C(F)(F)F ZINC001194561378 1293669142 /nfs/dbraw/zinc/66/91/42/1293669142.db2.gz AVFROXZALHAVSD-UHFFFAOYSA-N -2 1 336.266 2.746 20 10 EFCDML COc1ccc(F)c(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)c1 ZINC001196761406 1294349593 /nfs/dbraw/zinc/34/95/93/1294349593.db2.gz LVUSYBLKHLWGGO-UHFFFAOYSA-N -2 1 331.752 2.994 20 10 EFCDML COc1nc(Cl)ccc1S(=O)(=O)[N-]c1ccc([O-])c(Cl)c1 ZINC001198702462 1295187319 /nfs/dbraw/zinc/18/73/19/1295187319.db2.gz UTYPJFNRVUGBRI-UHFFFAOYSA-N -2 1 349.195 2.903 20 10 EFCDML Cc1noc2ncc(S(=O)(=O)[N-]c3ccc([O-])c(Cl)c3)cc12 ZINC000776750503 1300632731 /nfs/dbraw/zinc/63/27/31/1300632731.db2.gz GNSLNJBPYJITRL-UHFFFAOYSA-N -2 1 339.760 2.691 20 10 EFCDML COC(=O)c1ccc(S(=O)(=O)[N-]c2ccc([O-])c(Cl)c2)s1 ZINC000776750632 1300648638 /nfs/dbraw/zinc/64/86/38/1300648638.db2.gz ISQJTRCOEWEHOW-UHFFFAOYSA-N -2 1 347.801 2.695 20 10 EFCDML COc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(O)c(F)c1 ZINC001258936357 1316194029 /nfs/dbraw/zinc/19/40/29/1316194029.db2.gz FCRQRGUQYPGNRU-UHFFFAOYSA-N -2 1 331.752 2.994 20 10 EFCDML CCCNc1ccc(-c2nnn[n-]2)cc1NC(=O)c1cc([O-])cs1 ZINC000821123057 1429162039 /nfs/dbraw/zinc/16/20/39/1429162039.db2.gz JHYNBDPLVKOLNG-UHFFFAOYSA-N -2 1 344.400 2.708 20 10 EFCDML O=C([O-])c1cc(F)cc(S(=O)(=O)[N-]c2ccc(O)c(Cl)c2)c1 ZINC000776751892 978775084 /nfs/dbraw/zinc/77/50/84/978775084.db2.gz WPYDCFWTQWELQP-UHFFFAOYSA-N -2 1 345.735 2.684 20 10 EFCDML C[C@H](N[C@@H](C)c1cc([N+](=O)[O-])ccc1[O-])c1ncc(C(=O)[O-])s1 ZINC001609773956 1098453663 /nfs/dbraw/zinc/45/36/63/1098453663.db2.gz IVJKRUGCSCBHEE-YUMQZZPRSA-N -2 1 337.357 2.867 20 10 EFCDML CC[N@H+](CCC(=O)[O-])Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000737097396 600425736 /nfs/dbraw/zinc/42/57/36/600425736.db2.gz ZDRPXBUKTWVNED-UHFFFAOYSA-N -2 1 343.379 2.625 20 10 EFCDML CC[N@@H+](CCC(=O)[O-])Cc1c([O-])ccc(C(=O)c2ccccc2)c1[O-] ZINC000737097396 600425739 /nfs/dbraw/zinc/42/57/39/600425739.db2.gz ZDRPXBUKTWVNED-UHFFFAOYSA-N -2 1 343.379 2.625 20 10 EFCDML CC(=O)c1cc(Cl)cc(CN(C)[C@@H](COC(C)C)C(=O)[O-])c1[O-] ZINC000825942368 604396421 /nfs/dbraw/zinc/39/64/21/604396421.db2.gz VNPARLGJINCTBK-AWEZNQCLSA-N -2 1 343.807 2.558 20 10 EFCDML CCOc1ccc(S(=O)(=O)[N-]c2cc(Cl)c([O-])cc2F)cn1 ZINC000808113804 1281540313 /nfs/dbraw/zinc/54/03/13/1281540313.db2.gz JKDGJHRBTICYGF-UHFFFAOYSA-N -2 1 346.767 2.779 20 10 EFCDML O=S(=O)([N-]c1ccc([O-])c(Cl)c1)c1cccc2c1OCO2 ZINC000800840059 1308527718 /nfs/dbraw/zinc/52/77/18/1308527718.db2.gz XCESWTNORMQIOJ-UHFFFAOYSA-N -2 1 327.745 2.575 20 10 EFCDML CSc1ccccc1S(=O)(=O)[N-]c1ccc(O)c(C(=O)[O-])c1 ZINC000780395522 1311365284 /nfs/dbraw/zinc/36/52/84/1311365284.db2.gz NNPBGPHXTNOUIL-UHFFFAOYSA-N -2 1 339.394 2.613 20 10 EFCDML Cc1ccc(Cl)cc1S(=O)(=O)[N-]c1ccc(O)cc1C(=O)[O-] ZINC000314697373 717332400 /nfs/dbraw/zinc/33/24/00/717332400.db2.gz UQXLXBKOAAEMOX-UHFFFAOYSA-N -2 1 341.772 2.853 20 10 EFCDML Cc1sc(C(=O)[O-])cc1S(=O)(=O)[N-]c1ccc(O)c(C)c1 ZINC000148136381 723970418 /nfs/dbraw/zinc/97/04/18/723970418.db2.gz MFZDFMDHZDFZQR-UHFFFAOYSA-N -2 1 327.383 2.570 20 10 EFCDML