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([N-]S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c1 ZINC000002235666 440858162 /nfs/dbraw/zinc/85/81/62/440858162.db2.gz PPIGMJZTTWTBMO-UHFFFAOYSA-N -2 1 334.309 1.620 50 0 EDAAML O=C1c2ccccc2-c2ncnc3c(S(=O)(=O)[O-])cc([O-])c1c23 ZINC000004016083 440909528 /nfs/dbraw/zinc/90/95/28/440909528.db2.gz FBXWZGUXNBEQGN-UHFFFAOYSA-N -2 1 328.305 1.794 50 0 EDAAML CCC[C@H](NC(=O)Cc1c(C)c2ccc([O-])cc2oc1=O)C(=O)[O-] ZINC000004064681 440910571 /nfs/dbraw/zinc/91/05/71/440910571.db2.gz BURPPJJGQCWDGP-ZDUSSCGKSA-N -2 1 333.340 1.719 50 0 EDAAML Cc1cc(C)c([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)c(C(=O)[O-])c1 ZINC000065610372 441470101 /nfs/dbraw/zinc/47/01/01/441470101.db2.gz YEWMTHLNCJGTSJ-UHFFFAOYSA-N -3 1 338.341 1.829 50 0 EDAAML CCC[C@@H]1CN(C(=O)c2cc(C)c3c(=O)[nH]nc-3[n-]2)C[C@H]1C(=O)[O-] ZINC000091746696 441734094 /nfs/dbraw/zinc/73/40/94/441734094.db2.gz LJHLURRZHHFVET-NXEZZACHSA-N -2 1 332.360 1.545 50 0 EDAAML Cc1c(OCc2nn[n-]n2)ccc2c(C)c(CCC(=O)[O-])c(=O)oc12 ZINC000006130729 440983110 /nfs/dbraw/zinc/98/31/10/440983110.db2.gz FPRMFPUVPIIKRC-UHFFFAOYSA-N -2 1 344.327 1.519 50 0 EDAAML O=C([O-])CCNC(=O)c1ccc([N-]S(=O)(=O)c2ccccc2)cc1 ZINC000013360182 441157879 /nfs/dbraw/zinc/15/78/79/441157879.db2.gz NEGWISUTHKBNJR-UHFFFAOYSA-N -2 1 348.380 1.692 50 0 EDAAML O=C([O-])Cn1ccc([C@H]2CCCN(C(=O)c3ccc(F)c([O-])c3)C2)n1 ZINC000426387187 447431897 /nfs/dbraw/zinc/43/18/97/447431897.db2.gz ZVVKXULYYFHFHG-LBPRGKRZSA-N -2 1 347.346 1.832 50 0 EDAAML Cc1n[nH]c(C)c1[C@@H](NC(=O)Cc1ccc([O-])c(Cl)c1)C(=O)[O-] ZINC000067446720 441641180 /nfs/dbraw/zinc/64/11/80/441641180.db2.gz CEDJCVUUIZGRTF-CQSZACIVSA-N -2 1 337.763 1.870 50 0 EDAAML CNC(=O)Cc1ccccc1[N-]S(=O)(=O)c1cccc(C(=O)[O-])c1 ZINC000047905929 204340004 /nfs/dbraw/zinc/34/00/04/204340004.db2.gz LZSLTGNMQWOKGY-UHFFFAOYSA-N -2 1 348.380 1.474 50 0 EDAAML O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)NC3)c1 ZINC000058497357 441197973 /nfs/dbraw/zinc/19/79/73/441197973.db2.gz SUEKAONCHUGAON-UHFFFAOYSA-N -2 1 332.337 1.429 50 0 EDAAML O=C([O-])c1cc([N-]S(=O)(=O)c2cncc(F)c2)c(F)cc1F ZINC000065280437 441414738 /nfs/dbraw/zinc/41/47/38/441414738.db2.gz GIFSZRLCUBKEBC-UHFFFAOYSA-N -2 1 332.259 1.998 50 0 EDAAML Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N1CCC(C(=O)[O-])CC1 ZINC000003863629 440907385 /nfs/dbraw/zinc/90/73/85/440907385.db2.gz LOCWGVLDOFAXQN-UHFFFAOYSA-N -2 1 345.351 1.673 50 0 EDAAML O=Nc1c(O)c2ccc(S(=O)(=O)[O-])cc2cc1S(=O)(=O)[O-] ZINC000004808169 210281504 /nfs/dbraw/zinc/28/15/04/210281504.db2.gz OBKBNPNOIBVYQY-UHFFFAOYSA-N -2 1 333.299 1.437 50 0 EDAAML CC[C@H](NC(=O)CCc1c(C)c2ccc([O-])cc2oc1=O)C(=O)[O-] ZINC000004063119 210111119 /nfs/dbraw/zinc/11/11/19/210111119.db2.gz RFRWZPDOUDFVBI-ZDUSSCGKSA-N -2 1 333.340 1.719 50 0 EDAAML Cc1nc(SCC(=O)Nc2ccc(C(=O)[O-])cc2)[n-]c(=O)c1C ZINC000005052313 210375221 /nfs/dbraw/zinc/37/52/21/210375221.db2.gz WNIDCHXFKDRFIA-UHFFFAOYSA-N -2 1 333.369 1.816 50 0 EDAAML Cc1nn(C)c2ncc([N-]S(=O)(=O)c3cccc(C(=O)[O-])c3)cc12 ZINC000039555109 213240514 /nfs/dbraw/zinc/24/05/14/213240514.db2.gz ALIIQPAKCXPMJD-UHFFFAOYSA-N -2 1 346.368 1.776 50 0 EDAAML O=C([O-])c1ccc(NC(=O)CSc2nc3[nH]cnc3c(=O)[n-]2)cc1 ZINC000033027569 441585144 /nfs/dbraw/zinc/58/51/44/441585144.db2.gz PAFLEEYKEKTAAP-UHFFFAOYSA-N -2 1 345.340 1.075 50 0 EDAAML O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1O ZINC000041091369 441631647 /nfs/dbraw/zinc/63/16/47/441631647.db2.gz DXHGZQLNNUDHAW-UHFFFAOYSA-N -2 1 349.324 1.061 50 0 EDAAML CN(C)C(=O)c1ccc([N-]S(=O)(=O)c2ccc(C(=O)[O-])cc2)cc1 ZINC000010515562 211178736 /nfs/dbraw/zinc/17/87/36/211178736.db2.gz NMMMVIHJPLVMSQ-UHFFFAOYSA-N -2 1 348.380 1.887 50 0 EDAAML CCn1nnc(-c2ccc([O-])c(NC(=O)[C@H]3[C@H](C(=O)[O-])C3(C)C)c2)n1 ZINC000071285292 441143908 /nfs/dbraw/zinc/14/39/08/441143908.db2.gz LOCAWIURYRSOES-VXGBXAGGSA-N -2 1 345.359 1.361 50 0 EDAAML Cc1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)c(C(=O)[O-])c1 ZINC000058299074 214536697 /nfs/dbraw/zinc/53/66/97/214536697.db2.gz QRVMGSIRRLGRNB-UHFFFAOYSA-N -2 1 348.336 1.929 50 0 EDAAML CCn1nnc(-c2ccc([O-])c(NC(=O)[C@H]3[C@@H](C(=O)[O-])C3(C)C)c2)n1 ZINC000071285294 441143976 /nfs/dbraw/zinc/14/39/76/441143976.db2.gz LOCAWIURYRSOES-NEPJUHHUSA-N -2 1 345.359 1.361 50 0 EDAAML CC(C)=CCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000071769106 441153810 /nfs/dbraw/zinc/15/38/10/441153810.db2.gz DEGBQHACSRPMKH-UHFFFAOYSA-N -3 1 326.071 1.296 50 0 EDAAML CC(C)=CCO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O ZINC000071769106 441153811 /nfs/dbraw/zinc/15/38/11/441153811.db2.gz DEGBQHACSRPMKH-UHFFFAOYSA-N -3 1 326.071 1.296 50 0 EDAAML O=C([O-])COc1c(Cl)cc(/C=C2/NC(=O)[N-]C2=O)cc1Cl ZINC000000072920 440796053 /nfs/dbraw/zinc/79/60/53/440796053.db2.gz MNVCIVCMYZQWDL-FPYGCLRLSA-N -2 1 331.111 1.637 50 0 EDAAML Cc1c(C(=O)[O-])sc2[n-]c(=S)n(NC(=O)C3CC3)c(=O)c12 ZINC000017066596 441234859 /nfs/dbraw/zinc/23/48/59/441234859.db2.gz DPBKCZKNHCKNJH-UHFFFAOYSA-N -2 1 325.371 1.607 50 0 EDAAML CN(c1nc([O-])c([C@@H]2SC(=O)[N-]C2=O)s1)c1ccc(O)cc1 ZINC000100608768 219102514 /nfs/dbraw/zinc/10/25/14/219102514.db2.gz VMSZLSYXYCFZRZ-BDAKNGLRSA-N -2 1 337.382 1.178 50 0 EDAAML O=C([O-])c1ccc(S(=O)(=O)[N-]c2cnn(-c3ccncc3)c2)cc1 ZINC000078737092 304250454 /nfs/dbraw/zinc/25/04/54/304250454.db2.gz DCRXETLFYNWRMI-UHFFFAOYSA-N -2 1 344.352 1.766 50 0 EDAAML CCNC(=O)c1cccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)c1 ZINC000013068785 211517660 /nfs/dbraw/zinc/51/76/60/211517660.db2.gz AGMYHSAZOFFLEG-UHFFFAOYSA-N -2 1 348.380 1.935 50 0 EDAAML CC[C@@H](NC(=O)Cc1c(C)c2c([O-])cc(C)cc2oc1=O)C(=O)[O-] ZINC000004081060 210114916 /nfs/dbraw/zinc/11/49/16/210114916.db2.gz ONHYJFDFHCXDJS-LLVKDONJSA-N -2 1 333.340 1.637 50 0 EDAAML CNC(=O)c1cnc(C=Cc2cccc(OCCC(=O)[O-])c2)[n-]c1=O ZINC000069818011 442049262 /nfs/dbraw/zinc/04/92/62/442049262.db2.gz IPWPBLGJJMRVDI-AATRIKPKSA-N -2 1 343.339 1.153 50 0 EDAAML CCC[C@@H](NC(=O)Cc1c(C)c2ccc([O-])cc2oc1=O)C(=O)[O-] ZINC000004064682 210111212 /nfs/dbraw/zinc/11/12/12/210111212.db2.gz BURPPJJGQCWDGP-CYBMUJFWSA-N -2 1 333.340 1.719 50 0 EDAAML Cc1cccc(C(=O)[O-])c1[N-]S(=O)(=O)c1ccc2c(c1)CC(=O)N2 ZINC000036833358 213121022 /nfs/dbraw/zinc/12/10/22/213121022.db2.gz INKXFRDSBNHYPJ-UHFFFAOYSA-N -2 1 346.364 1.989 50 0 EDAAML O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc3[nH]c(=O)[nH]c3c2)c1 ZINC000002637901 440868760 /nfs/dbraw/zinc/86/87/60/440868760.db2.gz QDFDEXAHWHFNPR-UHFFFAOYSA-N -2 1 333.325 1.355 50 0 EDAAML Cc1c(OCc2nn[n-]n2)ccc2c(C)c(CC(=O)[O-])c(=O)oc12 ZINC000006167415 440982218 /nfs/dbraw/zinc/98/22/18/440982218.db2.gz UNPWGIHVCHILGW-UHFFFAOYSA-N -2 1 330.300 1.129 50 0 EDAAML COC(=O)c1ccc([N-]S(=O)(=O)c2cccc(C(=O)[O-])c2)cc1 ZINC000013340372 207374834 /nfs/dbraw/zinc/37/48/34/207374834.db2.gz IZPKJDCLDONLHW-UHFFFAOYSA-N -2 1 335.337 1.972 50 0 EDAAML O=C([O-])[C@@H](CCCCC[P@@](=O)([O-])O)NC(=O)Cc1ccccc1 ZINC000004029387 440908846 /nfs/dbraw/zinc/90/88/46/440908846.db2.gz FDQHCBNEKYIVHI-CYBMUJFWSA-N -2 1 343.316 1.537 50 0 EDAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)NCCCC(=O)[O-] ZINC000002155379 201358814 /nfs/dbraw/zinc/35/88/14/201358814.db2.gz LCALZOVLJCVOJH-UHFFFAOYSA-N -2 1 333.340 1.721 50 0 EDAAML Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)ccc21 ZINC000000814685 206255229 /nfs/dbraw/zinc/25/52/29/206255229.db2.gz UZDVWHQYLHGBAA-UHFFFAOYSA-N -2 1 348.336 1.631 50 0 EDAAML O=C([O-])Cc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1 ZINC000003263572 440893712 /nfs/dbraw/zinc/89/37/12/440893712.db2.gz DIZUMLXYAVSNHD-UHFFFAOYSA-N -3 1 335.337 1.813 50 0 EDAAML CN(C)c1ncc([N-]S(=O)(=O)c2ccc(F)cc2)cc1C(=O)[O-] ZINC000064472366 441381055 /nfs/dbraw/zinc/38/10/55/441381055.db2.gz MUKDAEQEYLASTG-UHFFFAOYSA-N -2 1 339.348 1.786 50 0 EDAAML O=C([O-])Cn1ccc([C@H]2CCCN(C(=O)c3ncccc3[O-])C2)n1 ZINC000426580992 304091111 /nfs/dbraw/zinc/09/11/11/304091111.db2.gz QLJNMEATEFELBM-NSHDSACASA-N -2 1 330.344 1.088 50 0 EDAAML CCn1nnc(-c2ccc([O-])c(NC(=O)[C@@H]3[C@@H](C(=O)[O-])C3(C)C)c2)n1 ZINC000071285293 203090059 /nfs/dbraw/zinc/09/00/59/203090059.db2.gz LOCAWIURYRSOES-RYUDHWBXSA-N -2 1 345.359 1.361 50 0 EDAAML O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)c1 ZINC000000556918 206243267 /nfs/dbraw/zinc/24/32/67/206243267.db2.gz PZBJFBZKZPHPLU-UHFFFAOYSA-N -2 1 333.325 1.355 50 0 EDAAML Cc1cc2[nH]c(=O)[nH]c2cc1S(=O)(=O)[N-]c1cccc(C(=O)[O-])c1 ZINC000011635318 441122768 /nfs/dbraw/zinc/12/27/68/441122768.db2.gz WOPLZRYVWPXFQO-UHFFFAOYSA-N -2 1 347.352 1.664 50 0 EDAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004062060 440910430 /nfs/dbraw/zinc/91/04/30/440910430.db2.gz HEZNZLCZYGXVBX-AWEZNQCLSA-N -2 1 345.351 1.815 50 0 EDAAML Cc1cccc(C(=O)[O-])c1[N-]S(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000036833357 213120813 /nfs/dbraw/zinc/12/08/13/213120813.db2.gz SAHKCXHTWJQWOH-UHFFFAOYSA-N -2 1 348.336 1.929 50 0 EDAAML CC[C@@H]1CN(C(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)C[C@@H](CC)O1 ZINC000333674649 141354463 /nfs/dbraw/zinc/35/44/63/141354463.db2.gz DESVAEUIZRERPM-GHMZBOCLSA-N -2 1 346.387 1.774 50 0 EDAAML COc1cc2[n-]c([O-])c(C(=O)NC3CCCC3)c(=O)c2cc1OC ZINC000017042587 441235339 /nfs/dbraw/zinc/23/53/39/441235339.db2.gz YYQUUQJESXJRPW-UHFFFAOYSA-N -2 1 332.356 1.923 50 0 EDAAML O=C([O-])c1cc(NC(=O)CN2CCC[C@H](C(=O)[O-])C2)ccc1Cl ZINC000244723698 243069533 /nfs/dbraw/zinc/06/95/33/243069533.db2.gz MFQPBSZHBYFPJM-VIFPVBQESA-N -2 1 340.763 1.773 50 0 EDAAML Cc1cc(C(=O)N2CCn3cccc3[C@@H]2C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000172631877 301117654 /nfs/dbraw/zinc/11/76/54/301117654.db2.gz PJPKRJGVQXKZIB-JTQLQIEISA-N -2 1 339.355 1.351 50 0 EDAAML CC(C)(C)OC(=O)N[C@@H](CCCC[N-]C(=O)C(F)(F)F)C(=O)[O-] ZINC000002384748 440862015 /nfs/dbraw/zinc/86/20/15/440862015.db2.gz DEIYNDIFGSDDCY-QMMMGPOBSA-N -2 1 342.314 1.813 50 0 EDAAML Cc1ccc([O-])c(S(=O)(=O)N2CCOc3c(C(=O)[O-])cccc32)c1 ZINC000089624080 441564970 /nfs/dbraw/zinc/56/49/70/441564970.db2.gz BXIKUHGWBXRTJF-UHFFFAOYSA-N -2 1 349.364 1.987 50 0 EDAAML Cn1c(=O)oc2cc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])ccc21 ZINC000000814689 209690005 /nfs/dbraw/zinc/69/00/05/209690005.db2.gz UMKQUTSSISIOSJ-UHFFFAOYSA-N -2 1 348.336 1.631 50 0 EDAAML CNC(=O)c1cnc(C=Cc2ccc(OCCC(=O)[O-])cc2)[n-]c1=O ZINC000096054752 442002574 /nfs/dbraw/zinc/00/25/74/442002574.db2.gz CQWBRZJSTRPMEX-DAXSKMNVSA-N -2 1 343.339 1.153 50 0 EDAAML O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)oc2c1 ZINC000000814710 440833569 /nfs/dbraw/zinc/83/35/69/440833569.db2.gz PIWOWQLDUIQIIA-UHFFFAOYSA-N -2 1 334.309 1.620 50 0 EDAAML CNC(=O)c1ccc([N-]S(=O)(=O)c2ccc(C)c(C(=O)[O-])c2)cc1 ZINC000013262264 441156353 /nfs/dbraw/zinc/15/63/53/441156353.db2.gz FEVFXYWCUOLXHL-UHFFFAOYSA-N -2 1 348.380 1.854 50 0 EDAAML CNC(=O)c1cc([N-]S(=O)(=O)c2c[nH]c(C(=O)[O-])c2)ccc1F ZINC000065531779 441453310 /nfs/dbraw/zinc/45/33/10/441453310.db2.gz IDWSQQDLYGDFEX-UHFFFAOYSA-N -2 1 341.320 1.012 50 0 EDAAML CC[C@H](NC(=O)Cc1c(C)c2c([O-])cc(C)cc2oc1=O)C(=O)[O-] ZINC000004081057 210114529 /nfs/dbraw/zinc/11/45/29/210114529.db2.gz ONHYJFDFHCXDJS-NSHDSACASA-N -2 1 333.340 1.637 50 0 EDAAML O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000003886086 210085377 /nfs/dbraw/zinc/08/53/77/210085377.db2.gz PYZGHELWFCMXSN-UHFFFAOYSA-N -2 1 333.325 1.355 50 0 EDAAML C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-] ZINC000003812851 299349105 /nfs/dbraw/zinc/34/91/05/299349105.db2.gz LZFZMUMEGBBDTC-QEJZJMRPSA-N -2 1 348.399 1.126 50 0 endogenous,fda EDAAML Cc1cc(=O)[n-]c(S[C@H](C)C(=O)NC2(C(=O)[O-])CCCC2)n1 ZINC000299758493 258076167 /nfs/dbraw/zinc/07/61/67/258076167.db2.gz LRHHHUXACHJOTQ-SECBINFHSA-N -2 1 325.390 1.485 50 0 EDAAML COc1ccc([N-]S(=O)(=O)c2ccc(/C=C/C(=O)[O-])cc2)cn1 ZINC000028913814 212644527 /nfs/dbraw/zinc/64/45/27/212644527.db2.gz BWGUIASQNOUHIU-RUDMXATFSA-N -2 1 334.353 1.989 50 0 EDAAML O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc3c(c2)OCCO3)c1 ZINC000001003612 440836084 /nfs/dbraw/zinc/83/60/84/440836084.db2.gz ZOJIHMPEOUAVKG-UHFFFAOYSA-N -2 1 335.337 1.957 50 0 EDAAML O=C(CSc1nc([O-])cc(=O)[n-]1)Nc1nc2c(s1)CCCC2 ZINC000012628865 441137738 /nfs/dbraw/zinc/13/77/38/441137738.db2.gz QTNLTWZXGMEKGG-UHFFFAOYSA-N -2 1 338.414 1.542 50 0 EDAAML CNC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(C)c2C(=O)[O-])cc1 ZINC000071909275 441192807 /nfs/dbraw/zinc/19/28/07/441192807.db2.gz CGUROTHOPFBUNA-UHFFFAOYSA-N -2 1 348.380 1.854 50 0 EDAAML Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N1CCC[C@@H](C(=O)[O-])C1 ZINC000012897055 441147218 /nfs/dbraw/zinc/14/72/18/441147218.db2.gz UZEUNHJWDPRYRC-LLVKDONJSA-N -2 1 345.351 1.673 50 0 EDAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc(F)cc2C(=O)[O-])c[nH]1 ZINC000058244470 441164009 /nfs/dbraw/zinc/16/40/09/441164009.db2.gz FXLDZWDQVJCTMA-UHFFFAOYSA-N -3 1 328.277 1.351 50 0 EDAAML CCn1cc(S(=O)(=O)[N-]c2cc(C(=O)[O-])c(F)cc2F)cn1 ZINC000066581043 215056385 /nfs/dbraw/zinc/05/63/85/215056385.db2.gz PLCICFRYAGYXNJ-UHFFFAOYSA-N -2 1 331.300 1.680 50 0 EDAAML O=C([O-])Cc1cc(C2CCN(C(=O)c3ncccc3[O-])CC2)[nH]n1 ZINC000067434610 215144635 /nfs/dbraw/zinc/14/46/35/215144635.db2.gz UGMXOPOSJVWGEW-UHFFFAOYSA-N -2 1 330.344 1.157 50 0 EDAAML O=C([O-])Cc1cc(C2CCN(C(=O)c3ncccc3[O-])CC2)n[nH]1 ZINC000067434610 215144639 /nfs/dbraw/zinc/14/46/39/215144639.db2.gz UGMXOPOSJVWGEW-UHFFFAOYSA-N -2 1 330.344 1.157 50 0 EDAAML CN1C(=O)Cc2cc(S(=O)(=O)[N-]c3cccc(C(=O)[O-])c3)ccc21 ZINC000012647570 441138129 /nfs/dbraw/zinc/13/81/29/441138129.db2.gz PNVFQAWNAGGDLB-UHFFFAOYSA-N -2 1 346.364 1.705 50 0 EDAAML O=C([O-])c1ccc(S(=O)(=O)[N-]c2ccc3c(c2)C(=O)NC3)cc1 ZINC000058497151 441198019 /nfs/dbraw/zinc/19/80/19/441198019.db2.gz BRAFEPFTXPXEPJ-UHFFFAOYSA-N -2 1 332.337 1.429 50 0 EDAAML Cc1cc(C(=O)[O-])cc(S(=O)(=O)[N-]c2ccc(C(N)=O)cc2)c1C ZINC000005134179 210397045 /nfs/dbraw/zinc/39/70/45/210397045.db2.gz JJYSDTBBSODBBR-UHFFFAOYSA-N -2 1 348.380 1.901 50 0 EDAAML Cc1cc(C(=O)N2CCn3cccc3[C@H]2C)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000172631878 301117884 /nfs/dbraw/zinc/11/78/84/301117884.db2.gz PJPKRJGVQXKZIB-SNVBAGLBSA-N -2 1 339.355 1.351 50 0 EDAAML O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000003268222 440893040 /nfs/dbraw/zinc/89/30/40/440893040.db2.gz MXYWYUIGPWWUNX-UHFFFAOYSA-N -2 1 333.325 1.355 50 0 EDAAML CNC(=O)c1cnc(C=Cc2ccc(OCCC(=O)[O-])cc2)[n-]c1=O ZINC000068274239 441765898 /nfs/dbraw/zinc/76/58/98/441765898.db2.gz CQWBRZJSTRPMEX-QPJJXVBHSA-N -2 1 343.339 1.153 50 0 EDAAML Cc1cc(F)cc(C(=O)[O-])c1[N-]S(=O)(=O)c1c[nH]c(C(=O)[O-])c1 ZINC000062639923 441307304 /nfs/dbraw/zinc/30/73/04/441307304.db2.gz SVFWAVHCCCODCJ-UHFFFAOYSA-N -3 1 342.304 1.659 50 0 EDAAML O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])c(O)c2)c1 ZINC000004660902 210239885 /nfs/dbraw/zinc/23/98/85/210239885.db2.gz NGXAGADOESECAD-UHFFFAOYSA-N -3 1 337.309 1.589 50 0 EDAAML CN(c1nc([O-])c([C@H]2SC(=O)[N-]C2=O)s1)c1ccc(O)cc1 ZINC000100608762 219102524 /nfs/dbraw/zinc/10/25/24/219102524.db2.gz VMSZLSYXYCFZRZ-DTWKUNHWSA-N -2 1 337.382 1.178 50 0 EDAAML CC[C@H]1CN(C(=O)c2cc(C)c3c(=O)[n-]c(=O)nc-3[n-]2)C[C@H](CC)O1 ZINC000333674652 141354557 /nfs/dbraw/zinc/35/45/57/141354557.db2.gz DESVAEUIZRERPM-QWRGUYRKSA-N -2 1 346.387 1.774 50 0 EDAAML O=C([O-])Cn1ccc([C@@H]2CCCN(C(=O)c3ccc(F)c([O-])c3)C2)n1 ZINC000426387186 257970379 /nfs/dbraw/zinc/97/03/79/257970379.db2.gz ZVVKXULYYFHFHG-GFCCVEGCSA-N -2 1 347.346 1.832 50 0 EDAAML CN(c1nc([O-])c([C@H]2SC(=O)[N-]C2=O)s1)c1ccc(O)cc1 ZINC000100608765 219102844 /nfs/dbraw/zinc/10/28/44/219102844.db2.gz VMSZLSYXYCFZRZ-RKDXNWHRSA-N -2 1 337.382 1.178 50 0 EDAAML Cc1cc(C(=O)NCc2ccc(F)cc2)[n-]c2nc(=O)[n-]c(=O)c1-2 ZINC000075144364 441502611 /nfs/dbraw/zinc/50/26/11/441502611.db2.gz IOOABVIGHGWFLI-UHFFFAOYSA-N -2 1 328.303 1.401 50 0 EDAAML O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)CC(=O)N2 ZINC000012560933 441136283 /nfs/dbraw/zinc/13/62/83/441136283.db2.gz FEWKKDZNCVBCCE-UHFFFAOYSA-N -2 1 332.337 1.680 50 0 EDAAML Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N[C@@H](CC(C)C)C(=O)[O-] ZINC000004061492 210109957 /nfs/dbraw/zinc/10/99/57/210109957.db2.gz DMYDXEMBBNXGLF-AWEZNQCLSA-N -2 1 347.367 1.965 50 0 EDAAML O=C([O-])c1nn(CC2CC2)c2c1CN(C(=O)c1ccc([O-])cn1)CC2 ZINC000067697005 215188630 /nfs/dbraw/zinc/18/86/30/215188630.db2.gz JGHMPDHXKKVBMO-UHFFFAOYSA-N -2 1 342.355 1.290 50 0 EDAAML Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N[C@H](CC(C)C)C(=O)[O-] ZINC000011865391 211261448 /nfs/dbraw/zinc/26/14/48/211261448.db2.gz DMYDXEMBBNXGLF-CQSZACIVSA-N -2 1 347.367 1.965 50 0 EDAAML CC(C)(NC(=O)OCc1ccccc1)C1=NC(C(=O)[O-])C(=O)C(=O)[N-]1 ZINC000095836232 441953437 /nfs/dbraw/zinc/95/34/37/441953437.db2.gz QRGVJIXXHJKLHH-UHFFFAOYSA-N -2 1 347.327 1.748 50 0 EDAAML CCn1cc(Cl)c(C(=O)[N-]n2c(=O)c3ccccc3[n-]c2=S)n1 ZINC000002792302 440876531 /nfs/dbraw/zinc/87/65/31/440876531.db2.gz OQNDDXJMFDHCEP-UHFFFAOYSA-N -2 1 349.803 1.939 50 0 EDAAML O=C([O-])c1cc(S(=O)(=O)[N-]c2ccc3c[nH]nc3c2)ccc1O ZINC000006623352 441002171 /nfs/dbraw/zinc/00/21/71/441002171.db2.gz XXJITGHMBSVIGG-UHFFFAOYSA-N -2 1 333.325 1.768 50 0 EDAAML Cc1ccc(C(=O)[O-])cc1NC(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000013945884 441168150 /nfs/dbraw/zinc/16/81/50/441168150.db2.gz VMVBFAPCOSAZJD-UHFFFAOYSA-N -2 1 334.357 1.090 50 0 EDAAML COc1ccc(C(=O)Nc2cccc(-c3nc(=O)o[n-]3)c2)c([O-])c1 ZINC000069571495 203021745 /nfs/dbraw/zinc/02/17/45/203021745.db2.gz JQNOLMBZANEMTH-UHFFFAOYSA-N -2 1 327.296 1.996 50 0 EDAAML O=C(Nn1c(=O)c2ccccc2[n-]c1=S)c1cc(C2CC2)n[nH]1 ZINC000102003110 204028355 /nfs/dbraw/zinc/02/83/55/204028355.db2.gz DXAYGGBWFVKVQR-UHFFFAOYSA-N -2 1 327.369 1.670 50 0 EDAAML Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)N[C@H](C(=O)[O-])C(C)C ZINC000004063183 440910958 /nfs/dbraw/zinc/91/09/58/440910958.db2.gz CPZIOEIUVQXNOW-HNNXBMFYSA-N -2 1 333.340 1.575 50 0 EDAAML CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(C(=O)[O-])cc2)cc1 ZINC000013317350 207372197 /nfs/dbraw/zinc/37/21/97/207372197.db2.gz ABVWOXILDGVYBC-UHFFFAOYSA-N -2 1 334.353 1.545 50 0 EDAAML Cc1n[nH]c(SC(=Cc2ccc(OCC(=O)[O-])cc2)C(=O)[O-])n1 ZINC000009350859 441104080 /nfs/dbraw/zinc/10/40/80/441104080.db2.gz RINBRYGPPUSWNS-WDZFZDKYSA-N -2 1 335.341 1.794 50 0 EDAAML Cc1nc(SC(=Cc2ccc(OCC(=O)[O-])cc2)C(=O)[O-])n[nH]1 ZINC000009350859 441104083 /nfs/dbraw/zinc/10/40/83/441104083.db2.gz RINBRYGPPUSWNS-WDZFZDKYSA-N -2 1 335.341 1.794 50 0 EDAAML O=S(=O)([N-]c1nc2ncnc-2c(O)[n-]1)c1ccc2ccccc2c1 ZINC000028249487 441428382 /nfs/dbraw/zinc/42/83/82/441428382.db2.gz GSMSGOHOACVTDN-UHFFFAOYSA-N -2 1 341.352 2.013 50 0 EDAAML Cc1cc2oc(-c3ccc([O-])c(C(N)=O)c3)c(CC(=O)[O-])c2c(=O)[nH]1 ZINC000604404678 449226429 /nfs/dbraw/zinc/22/64/29/449226429.db2.gz IYXBXKJORCPTEX-UHFFFAOYSA-N -2 1 342.307 1.940 50 0 EDAAML O=C([O-])Cn1ccc([C@H]2CCCN(C(=O)c3cncc([O-])c3)C2)n1 ZINC000426485555 447454400 /nfs/dbraw/zinc/45/44/00/447454400.db2.gz BXNLOMFMXMRMKU-NSHDSACASA-N -2 1 330.344 1.088 50 0 EDAAML O=[N+]([O-])c1cc(Br)c([O-])c(CN=Nc2nn[n-]n2)c1 ZINC000252617696 443044679 /nfs/dbraw/zinc/04/46/79/443044679.db2.gz KYMTXDBNKNUOLZ-UHFFFAOYSA-N -2 1 328.086 1.022 50 0 EDAAML CN(C)C(=O)c1cccc(S(=O)(=O)[N-]c2cccc(C(=O)[O-])c2)c1 ZINC000055548530 214329201 /nfs/dbraw/zinc/32/92/01/214329201.db2.gz NDVXLHLYVFOZMS-UHFFFAOYSA-N -2 1 348.380 1.887 50 0 EDAAML Cc1nn(C)c2ncc(S(=O)(=O)[N-]c3ccc(C(=O)[O-])cc3)cc12 ZINC000058341436 441181566 /nfs/dbraw/zinc/18/15/66/441181566.db2.gz XJSLZUQEOHMLNT-UHFFFAOYSA-N -2 1 346.368 1.776 50 0 EDAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)N[C@@H](C(=O)[O-])C(C)C ZINC000011867580 211261128 /nfs/dbraw/zinc/26/11/28/211261128.db2.gz CWMLRUNGSXECOH-MRXNPFEDSA-N -2 1 347.367 1.965 50 0 EDAAML O=C([O-])Cn1ccc([C@@H]2CCCN(C(=O)c3ncccc3[O-])C2)n1 ZINC000426580991 447475807 /nfs/dbraw/zinc/47/58/07/447475807.db2.gz QLJNMEATEFELBM-LLVKDONJSA-N -2 1 330.344 1.088 50 0 EDAAML Cc1cc(OCc2nn[n-]n2)c2c(C)c(CC(=O)[O-])c(=O)oc2c1 ZINC000004294879 210164311 /nfs/dbraw/zinc/16/43/11/210164311.db2.gz FVFVXBAIKNEEHH-UHFFFAOYSA-N -2 1 330.300 1.129 50 0 EDAAML O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc3c(c2)CC(=O)N3)c1 ZINC000007781657 441069099 /nfs/dbraw/zinc/06/90/99/441069099.db2.gz LVHYXBGNRZBBAJ-UHFFFAOYSA-N -2 1 332.337 1.680 50 0 EDAAML O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc3c(c2)C(=O)NC3=O)cc1 ZINC000065563530 441459927 /nfs/dbraw/zinc/45/99/27/441459927.db2.gz NWYYWISRHCUPKN-UHFFFAOYSA-N -2 1 346.320 1.069 50 0 EDAAML Cn1cc(S(=O)(=O)[N-]c2ccc(CC(=O)[O-])cc2)cc1C(=O)[O-] ZINC000095948453 441956961 /nfs/dbraw/zinc/95/69/61/441956961.db2.gz DWBIBANDZRWNGA-UHFFFAOYSA-N -3 1 338.341 1.151 50 0 EDAAML O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000003263559 440892866 /nfs/dbraw/zinc/89/28/66/440892866.db2.gz HRNCHBDCEHBSHD-UHFFFAOYSA-N -2 1 335.337 1.957 50 0 EDAAML