smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)(NC(=O)/C(C#N)=C/c1ccc([O-])cc1)c1cc(C(=O)[O-])on1 ZINC001590840570 990707266 /nfs/dbraw/zinc/70/72/66/990707266.db2.gz QXQBPPWQOKSISG-YRNVUSSQSA-N -2 3 341.323 2.037 20 50 EEGDHL O=C([O-])CCCCC(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl ZINC001595032629 951380420 /nfs/dbraw/zinc/38/04/20/951380420.db2.gz BJVLEORPRQYULM-UHFFFAOYSA-N -2 3 333.171 2.399 20 50 EEGDHL O=C(CCC1CCCCC1)N[N-]C(=O)c1ccc(-c2nn[n-]n2)s1 ZINC000822950705 946230337 /nfs/dbraw/zinc/23/03/37/946230337.db2.gz YDAPEXCQOLYHHB-UHFFFAOYSA-N -2 3 348.432 2.050 20 50 EEGDHL O=C([O-])[C@@H]1C[C@H](NC(=O)NN=c2cncc(Cl)[n-]2)c2ccccc21 ZINC001594781801 953636776 /nfs/dbraw/zinc/63/67/76/953636776.db2.gz IDHYTFWDFUHFQT-MNOVXSKESA-N -2 3 347.762 2.069 20 50 EEGDHL CC1(C)C[C@]1(C(=O)[O-])C(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl ZINC001589219819 956760326 /nfs/dbraw/zinc/76/03/26/956760326.db2.gz QVADHNQCSVNSMX-CQSZACIVSA-N -2 3 345.182 2.255 20 50 EEGDHL CC(=O)c1ccc(C(=O)NNc2cccc(C(=O)[O-])c2F)cc1[O-] ZINC001589277442 985994977 /nfs/dbraw/zinc/99/49/77/985994977.db2.gz RJENSHLXUCELGL-UHFFFAOYSA-N -2 3 332.287 2.189 20 50 EEGDHL O=C(NNc1cccc(-c2nnn[n-]2)c1)c1cc(F)cc(Cl)c1[O-] ZINC000826448897 607464275 /nfs/dbraw/zinc/46/42/75/607464275.db2.gz QZIBEOOKNLDLPV-UHFFFAOYSA-N -2 3 348.725 2.122 20 50 EEGDHL O=C(NNc1cccc(-c2nn[n-]n2)c1)c1cc(F)cc(Cl)c1[O-] ZINC000826448897 607464277 /nfs/dbraw/zinc/46/42/77/607464277.db2.gz QZIBEOOKNLDLPV-UHFFFAOYSA-N -2 3 348.725 2.122 20 50 EEGDHL N#CC(=Cc1ccc(C(=O)[O-])cc1)C(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826379112 608217313 /nfs/dbraw/zinc/21/73/13/608217313.db2.gz JGEZMOWWUDJQDF-NVNXTCNLSA-N -2 3 345.318 2.355 20 50 EEGDHL N#CC(=Cc1ccc(C(=O)[O-])cc1)C(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826379112 608217314 /nfs/dbraw/zinc/21/73/14/608217314.db2.gz JGEZMOWWUDJQDF-NVNXTCNLSA-N -2 3 345.318 2.355 20 50 EEGDHL N#C/C(=C/c1ccc([O-])cc1)C(=O)N1CCC(CCC(=O)[O-])CC1 ZINC001594600856 956126657 /nfs/dbraw/zinc/12/66/57/956126657.db2.gz GHTHJKXQXWEAFV-PTNGSMBKSA-N -2 3 328.368 2.403 20 50 EEGDHL CC(=NNC(=O)c1ccc(C)cc1[O-])c1ccccc1OCC(=O)[O-] ZINC000833384730 605325190 /nfs/dbraw/zinc/32/51/90/605325190.db2.gz MEOSLQIAANGNIW-UHFFFAOYSA-N -2 3 342.351 2.318 20 50 EEGDHL O=C([O-])[C@H]1C[C@H](NC(=O)NN=c2cncc(Cl)[n-]2)c2ccccc21 ZINC001594781802 953636712 /nfs/dbraw/zinc/63/67/12/953636712.db2.gz IDHYTFWDFUHFQT-QWRGUYRKSA-N -2 3 347.762 2.069 20 50 EEGDHL O=C([O-])Cc1cccc(NC(=O)N[N-]C(=O)c2ccccc2Cl)c1 ZINC001595131703 952034855 /nfs/dbraw/zinc/03/48/55/952034855.db2.gz FLBBCRAEOGAAOR-UHFFFAOYSA-N -2 3 347.758 2.434 20 50 EEGDHL CN(CCCC(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000737426695 978407027 /nfs/dbraw/zinc/40/70/27/978407027.db2.gz JCTMQKMSTBEZNU-UHFFFAOYSA-N -2 3 348.186 2.144 20 50 EEGDHL COc1ccc(C(F)(F)C(=O)[N-]Nc2ncccc2C(=O)[O-])cc1 ZINC001604772753 973994871 /nfs/dbraw/zinc/99/48/71/973994871.db2.gz QIPGAPYMSHMSFU-UHFFFAOYSA-N -2 3 337.282 2.024 20 50 EEGDHL CCCc1c(C(=O)N[N-]C(=O)c2ccccc2F)[nH]c(C)c1C(=O)[O-] ZINC001596042503 983329504 /nfs/dbraw/zinc/32/95/04/983329504.db2.gz VMYGZDQDJXHIJP-UHFFFAOYSA-N -2 3 347.346 2.188 20 50 EEGDHL O=C([O-])c1ccc(Cl)c(S(=O)(=O)[N-]CC(Cl)Cl)c1 ZINC000380826206 971719610 /nfs/dbraw/zinc/71/96/10/971719610.db2.gz ZVZJSNYREVGLDF-UHFFFAOYSA-N -2 3 332.592 2.120 20 50 EEGDHL O=C(NN=Cc1ccc(-c2nnn[n-]2)o1)c1cc2ccccc2cc1[O-] ZINC000823273767 946389622 /nfs/dbraw/zinc/38/96/22/946389622.db2.gz XDSLHUGYPPMWJU-UHFFFAOYSA-N -2 3 348.322 2.082 20 50 EEGDHL C[C@H](Oc1ccc(C=NNC(=O)c2ccccc2[O-])cc1)C(=O)[O-] ZINC000794858658 978822812 /nfs/dbraw/zinc/82/28/12/978822812.db2.gz QUPQQNTXTJTQCF-NSHDSACASA-N -2 3 328.324 2.008 20 50 EEGDHL O=C(CCC1CCCCC1)N[N-]C(=O)c1cc(-c2nn[n-]n2)cs1 ZINC000822950623 946231774 /nfs/dbraw/zinc/23/17/74/946231774.db2.gz VOAPZDBUCDNUMT-UHFFFAOYSA-N -2 3 348.432 2.050 20 50 EEGDHL O=C(NN=Cc1cc(-c2nnn[n-]2)cs1)c1ccc([O-])c(Cl)c1 ZINC000823273805 946392291 /nfs/dbraw/zinc/39/22/91/946392291.db2.gz YPSAQDDRKCJECB-UHFFFAOYSA-N -2 3 348.775 2.051 20 50 EEGDHL O=C(NN=Cc1cc(-c2nn[n-]n2)cs1)c1ccc([O-])c(Cl)c1 ZINC000823273805 946392300 /nfs/dbraw/zinc/39/23/00/946392300.db2.gz YPSAQDDRKCJECB-UHFFFAOYSA-N -2 3 348.775 2.051 20 50 EEGDHL C[C@@](NC(=O)/C(C#N)=C\c1ccc([O-])cc1)(C(=O)[O-])c1ccccc1 ZINC001592991738 980192605 /nfs/dbraw/zinc/19/26/05/980192605.db2.gz ZSNVMQOQXSYRIE-RNUYOQPASA-N -2 3 336.347 2.415 20 50 EEGDHL CC1(C)C[C@]1(C(=O)[O-])C(=O)NNc1nc2ccccc2[n-]c1=S ZINC001603320618 972637405 /nfs/dbraw/zinc/63/74/05/972637405.db2.gz KGFGCKBWWBVQFT-OAHLLOKOSA-N -2 3 332.385 2.236 20 50 EEGDHL CC[C@@H](C(=O)N[N-]C(=O)c1ccc(C(=O)[O-])cc1F)c1ccccc1 ZINC001594736977 987278877 /nfs/dbraw/zinc/27/88/77/987278877.db2.gz PROQXVGHRBBYLZ-CYBMUJFWSA-N -2 3 344.342 2.479 20 50 EEGDHL CC(C)[C@@H](NC(=O)[O-])C(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl ZINC000736376730 978327306 /nfs/dbraw/zinc/32/73/06/978327306.db2.gz XEHCKLXJKYLBGJ-SNVBAGLBSA-N -2 3 348.186 2.047 20 50 EEGDHL O=C([O-])Cn1cc(C=NNC(=O)c2ccccc2[O-])c2ccccc21 ZINC000799865334 978841780 /nfs/dbraw/zinc/84/17/80/978841780.db2.gz QIABVGIHYAQWHA-UHFFFAOYSA-N -2 3 337.335 2.195 20 50 EEGDHL O=C([O-])CCCCNC(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl ZINC000821518752 955510762 /nfs/dbraw/zinc/51/07/62/955510762.db2.gz DSKHGBIOLGMRFT-UHFFFAOYSA-N -2 3 348.186 2.192 20 50 EEGDHL Cc1cccc(NC(=S)N[N-]C(=O)c2ccc(C(=O)[O-])cn2)c1C ZINC001594407765 958912262 /nfs/dbraw/zinc/91/22/62/958912262.db2.gz PJTYVYCAOPVKHY-UHFFFAOYSA-N -2 3 344.396 2.028 20 50 EEGDHL C[C@]1(NC(=O)/C(C#N)=C/c2ccc([O-])cc2)CCCC[C@@H]1C(=O)[O-] ZINC001594048979 997727152 /nfs/dbraw/zinc/72/71/52/997727152.db2.gz ADIJGIHRCKTKEX-IPMNIRPFSA-N -2 3 328.368 2.449 20 50 EEGDHL O=C(NN=Cc1ccc(-c2nnn[n-]2)s1)c1cc(Cl)ccc1[O-] ZINC000823273178 946375936 /nfs/dbraw/zinc/37/59/36/946375936.db2.gz HEXFNFGLMZYMDH-UHFFFAOYSA-N -2 3 348.775 2.051 20 50 EEGDHL O=C([O-])C1(C(=O)N[N-]C(=O)c2ccc(Cl)cc2Cl)CCC1 ZINC001594779453 953616181 /nfs/dbraw/zinc/61/61/81/953616181.db2.gz RSCXNNMARIMZPU-UHFFFAOYSA-N -2 3 331.155 2.009 20 50 EEGDHL C[C@H](NC(=O)/C(C#N)=C\c1ccc([O-])cc1)c1ncc(C(=O)[O-])s1 ZINC001592991087 980185875 /nfs/dbraw/zinc/18/58/75/980185875.db2.gz LGUYSLMPLUHXEC-ISAHRAOESA-N -2 3 343.364 2.331 20 50 EEGDHL O=C([O-])c1ccc[nH]c1=NNC(=O)CCCc1ccc([O-])c(F)c1 ZINC001594684989 956705985 /nfs/dbraw/zinc/70/59/85/956705985.db2.gz AYULMPQBYFNQKV-UHFFFAOYSA-N -2 3 333.319 2.091 20 50 EEGDHL N#C/C(=C\c1ccc([O-])cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC001594602276 956144104 /nfs/dbraw/zinc/14/41/04/956144104.db2.gz UTHDMCOUDXDIQC-IUYQLWOBSA-N -2 3 336.347 2.111 20 50 EEGDHL Cc1cc(C)[n-]c(=NNC(=O)N[C@H]2C[C@H](C(=O)[O-])c3ccccc32)n1 ZINC001605164491 972858669 /nfs/dbraw/zinc/85/86/69/972858669.db2.gz SDIODYZZGJMKSF-KBPBESRZSA-N -2 3 341.371 2.033 20 50 EEGDHL CC(=O)c1ccc(C(=O)NNc2ccc(C)c(C(=O)[O-])c2)cc1[O-] ZINC001589277691 985997410 /nfs/dbraw/zinc/99/74/10/985997410.db2.gz WVMFMARDMLIUCD-UHFFFAOYSA-N -2 3 328.324 2.358 20 50 EEGDHL CC(C)(NC(=O)/C(C#N)=C\c1ccc([O-])cc1)c1cc(C(=O)[O-])on1 ZINC001590840569 990707412 /nfs/dbraw/zinc/70/74/12/990707412.db2.gz QXQBPPWQOKSISG-XFFZJAGNSA-N -2 3 341.323 2.037 20 50 EEGDHL Cc1ccc(C(=O)NN=Cc2ccc(O[C@H](C)C(=O)[O-])cc2)c([O-])c1 ZINC000794896992 978826658 /nfs/dbraw/zinc/82/66/58/978826658.db2.gz PAMAMYLJSAHSGH-GFCCVEGCSA-N -2 3 342.351 2.316 20 50 EEGDHL CC(=O)c1ccc(C(=O)NNc2ccc(C(=O)[O-])c(F)c2)cc1[O-] ZINC001589277468 985996266 /nfs/dbraw/zinc/99/62/66/985996266.db2.gz RYHASZGIKUVTRY-UHFFFAOYSA-N -2 3 332.287 2.189 20 50 EEGDHL O=C([O-])CCc1cccc(NC(=O)NN=c2ncc(Cl)c[n-]2)c1 ZINC001595064468 951537334 /nfs/dbraw/zinc/53/73/34/951537334.db2.gz WLXSCQRYTLOOPO-UHFFFAOYSA-N -2 3 335.751 2.296 20 50 EEGDHL N#C/C(=C\c1ccc([O-])cc1)C(=O)N1CCC(CCC(=O)[O-])CC1 ZINC001594600857 956126329 /nfs/dbraw/zinc/12/63/29/956126329.db2.gz GHTHJKXQXWEAFV-RVDMUPIBSA-N -2 3 328.368 2.403 20 50 EEGDHL Cc1cc(C)[n-]c(=NNC(=O)Nc2cccc(CCC(=O)[O-])c2)n1 ZINC001594300623 957902270 /nfs/dbraw/zinc/90/22/70/957902270.db2.gz ASXSXBCLKPJLCX-UHFFFAOYSA-N -2 3 329.360 2.259 20 50 EEGDHL O=C([O-])c1ccc(C(=O)[N-]NC(=O)c2cccc3ccccc32)nc1 ZINC000740110144 955258110 /nfs/dbraw/zinc/25/81/10/955258110.db2.gz SSTYIAHUKBJKQN-UHFFFAOYSA-N -2 3 335.319 2.008 20 50 EEGDHL Cc1cc(C)[n-]c(=NNC(=O)NCCc2ccc(NC(=O)[O-])cc2)n1 ZINC000738379022 978529716 /nfs/dbraw/zinc/52/97/16/978529716.db2.gz JPVXNTQTOKAXFO-UHFFFAOYSA-N -2 3 344.375 2.052 20 50 EEGDHL CC(C)[C@H](NC(=O)[O-])C(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl ZINC000736376727 978327707 /nfs/dbraw/zinc/32/77/07/978327707.db2.gz XEHCKLXJKYLBGJ-JTQLQIEISA-N -2 3 348.186 2.047 20 50 EEGDHL O=C([O-])c1ccccc1CNC(=O)N[N-]C(=O)c1ccccc1Cl ZINC001594771877 953567340 /nfs/dbraw/zinc/56/73/40/953567340.db2.gz FDLKSWBHQKFPJN-UHFFFAOYSA-N -2 3 347.758 2.182 20 50 EEGDHL N#C/C(=C/c1ccc([O-])cc1)C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC001594602280 956144159 /nfs/dbraw/zinc/14/41/59/956144159.db2.gz UTHDMCOUDXDIQC-XBNGYDHASA-N -2 3 336.347 2.111 20 50 EEGDHL COCc1cc(NC(=O)NN=c2nc(C)cc(C)[n-]2)cc(C(=O)[O-])c1 ZINC001599286047 996979686 /nfs/dbraw/zinc/97/96/86/996979686.db2.gz MUGQMFXWGACMDA-UHFFFAOYSA-N -2 3 345.359 2.087 20 50 EEGDHL O=C([O-])c1ccc[nH]c1=N[N-]C(=O)c1nc(Cl)ccc1Cl ZINC001595261653 949672787 /nfs/dbraw/zinc/67/27/87/949672787.db2.gz FMHNRSBJYUWGQO-UHFFFAOYSA-N -2 3 327.127 2.239 20 50 EEGDHL Cc1ccc(NC(=O)N[N-]C(=O)c2ccc(C(=O)[O-])cn2)c(Cl)c1 ZINC000832948680 600815190 /nfs/dbraw/zinc/81/51/90/600815190.db2.gz YPRGDAFHIMOUAM-UHFFFAOYSA-N -2 3 348.746 2.208 20 50 EEGDHL C[C@@](NC(=O)/C(C#N)=C/c1ccc([O-])cc1)(C(=O)[O-])c1ccccc1 ZINC001592991739 980192366 /nfs/dbraw/zinc/19/23/66/980192366.db2.gz ZSNVMQOQXSYRIE-VUVZNRFTSA-N -2 3 336.347 2.415 20 50 EEGDHL Cc1cc(C)[n-]c(=NNC(=O)N[C@H]2C[C@@H](C(=O)[O-])c3ccccc32)n1 ZINC001605164496 972858990 /nfs/dbraw/zinc/85/89/90/972858990.db2.gz SDIODYZZGJMKSF-KGLIPLIRSA-N -2 3 341.371 2.033 20 50 EEGDHL O=C([O-])[C@@H]1C[C@@H](NC(=O)NN=c2ncc(Cl)c[n-]2)c2ccccc21 ZINC001574578294 962087785 /nfs/dbraw/zinc/08/77/85/962087785.db2.gz DCVKZNJCKPGPAT-VXGBXAGGSA-N -2 3 347.762 2.069 20 50 EEGDHL CC(=NNC(=O)c1ccccc1[O-])c1ccccc1OCC(=O)[O-] ZINC000833385468 605323416 /nfs/dbraw/zinc/32/34/16/605323416.db2.gz ZKSMTSJIZLWFOY-UHFFFAOYSA-N -2 3 328.324 2.010 20 50 EEGDHL N#CC(=Cc1cccc(OCc2ccccc2-c2nnn[n-]2)c1)C(=O)[O-] ZINC000737673180 945110526 /nfs/dbraw/zinc/11/05/26/945110526.db2.gz WFPJCBCAIMJBJN-ZSOIEALJSA-N -2 3 347.334 2.437 20 50 EEGDHL N#CC(=Cc1cccc(OCc2ccccc2-c2nn[n-]n2)c1)C(=O)[O-] ZINC000737673180 945110529 /nfs/dbraw/zinc/11/05/29/945110529.db2.gz WFPJCBCAIMJBJN-ZSOIEALJSA-N -2 3 347.334 2.437 20 50 EEGDHL O=C([O-])c1cccnc1NNC(=O)c1cc2c(cc1[O-])CCCC2 ZINC001594781706 953635739 /nfs/dbraw/zinc/63/57/39/953635739.db2.gz SXMGHCMHSLBAFX-UHFFFAOYSA-N -2 3 327.340 2.121 20 50 EEGDHL CC1(C)C[C@@]1(C(=O)[O-])C(=O)NNc1nc2ccccc2[n-]c1=S ZINC001603320617 972637375 /nfs/dbraw/zinc/63/73/75/972637375.db2.gz KGFGCKBWWBVQFT-HNNXBMFYSA-N -2 3 332.385 2.236 20 50 EEGDHL O=C([O-])c1ccc(NC(=O)N[N-]C(=O)c2ccccc2F)c(F)c1 ZINC001594780164 953623811 /nfs/dbraw/zinc/62/38/11/953623811.db2.gz LMJKANHLVKTHHJ-UHFFFAOYSA-N -2 3 335.266 2.130 20 50 EEGDHL N#CC(=Cc1ccc([O-])cc1)C(=O)OCC(=O)c1cc(C(=O)[O-])co1 ZINC000833062842 601590569 /nfs/dbraw/zinc/59/05/69/601590569.db2.gz FKLCDSJXHNSXOO-WZUFQYTHSA-N -2 3 341.275 2.016 20 50 EEGDHL O=C([O-])c1ccc(NC(=O)NN=c2ccc(Cl)n[n-]2)c(F)c1 ZINC000821451902 955506658 /nfs/dbraw/zinc/50/66/58/955506658.db2.gz RRQKLACQFDJYLJ-UHFFFAOYSA-N -2 3 325.687 2.116 20 50 EEGDHL C[C@]1(NC(=O)/C(C#N)=C\c2ccc([O-])cc2)CCCC[C@H]1C(=O)[O-] ZINC001594048985 997727223 /nfs/dbraw/zinc/72/72/23/997727223.db2.gz ADIJGIHRCKTKEX-OQSNACOCSA-N -2 3 328.368 2.449 20 50 EEGDHL O=C([O-])c1ccc(S(=O)(=O)[N-]CC(Cl)Cl)c(Cl)c1 ZINC000310724845 963429505 /nfs/dbraw/zinc/42/95/05/963429505.db2.gz ZKXCLJHBKIJJBV-UHFFFAOYSA-N -2 3 332.592 2.120 20 50 EEGDHL CC(C)c1ncc(Cl)c(C(=O)[N-]N=c2[nH]cccc2C(=O)[O-])n1 ZINC001573564545 959278699 /nfs/dbraw/zinc/27/86/99/959278699.db2.gz HYEFJIRMJAQHOR-UHFFFAOYSA-N -2 3 335.751 2.104 20 50 EEGDHL CC(=NNC(=O)c1ccc([O-])cc1)c1ccccc1OCC(=O)[O-] ZINC000833385361 605323039 /nfs/dbraw/zinc/32/30/39/605323039.db2.gz WZUYKGYFHJLGCY-UHFFFAOYSA-N -2 3 328.324 2.010 20 50 EEGDHL N#C/C(=C\c1ccc([O-])cc1)C(=O)N1CCC[C@@H](CCC(=O)[O-])C1 ZINC001608169572 970402650 /nfs/dbraw/zinc/40/26/50/970402650.db2.gz HCDKCHXYBWMZOZ-GWQWUEFDSA-N -2 3 328.368 2.403 20 50 EEGDHL O=C([O-])C1(C(=O)N[N-]C(=O)c2ccc3ccccc3n2)CCCCC1 ZINC001574578782 962094679 /nfs/dbraw/zinc/09/46/79/962094679.db2.gz OWCHPECVLOFTHB-UHFFFAOYSA-N -2 3 341.367 2.031 20 50 EEGDHL CC1(C)C[C@@]1(C(=O)[O-])C(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl ZINC001589219818 956760875 /nfs/dbraw/zinc/76/08/75/956760875.db2.gz QVADHNQCSVNSMX-AWEZNQCLSA-N -2 3 345.182 2.255 20 50 EEGDHL C[C@@H](NC(=O)/C(C#N)=C/c1ccc([O-])cc1)c1ncc(C(=O)[O-])s1 ZINC001592991089 980185937 /nfs/dbraw/zinc/18/59/37/980185937.db2.gz LGUYSLMPLUHXEC-VKRGWIQLSA-N -2 3 343.364 2.331 20 50 EEGDHL O=C([O-])CCc1cccc(NC(=O)NN=c2ccc(Cl)n[n-]2)c1 ZINC001602042916 971127394 /nfs/dbraw/zinc/12/73/94/971127394.db2.gz ITBYANMFXHKAJT-UHFFFAOYSA-N -2 3 335.751 2.296 20 50 EEGDHL C[C@@H](Oc1ccc(C=NNC(=O)c2ccccc2[O-])cc1)C(=O)[O-] ZINC000794858657 978822867 /nfs/dbraw/zinc/82/28/67/978822867.db2.gz QUPQQNTXTJTQCF-LLVKDONJSA-N -2 3 328.324 2.008 20 50 EEGDHL O=C([O-])[C@H]1C[C@@H](NC(=O)NN=c2cncc(Cl)[n-]2)c2ccccc21 ZINC001594781803 953636887 /nfs/dbraw/zinc/63/68/87/953636887.db2.gz IDHYTFWDFUHFQT-WDEREUQCSA-N -2 3 347.762 2.069 20 50 EEGDHL C[C@]1(NC(=O)/C(C#N)=C/c2ccc([O-])cc2)CCCC[C@H]1C(=O)[O-] ZINC001594048982 997727676 /nfs/dbraw/zinc/72/76/76/997727676.db2.gz ADIJGIHRCKTKEX-ODJZJVKTSA-N -2 3 328.368 2.449 20 50 EEGDHL N#CC(=Cc1ccc(C(=O)[O-])cc1)C(=O)c1cccc(-c2nnn[n-]2)c1 ZINC000826379113 608217325 /nfs/dbraw/zinc/21/73/25/608217325.db2.gz JGEZMOWWUDJQDF-OVCLIPMQSA-N -2 3 345.318 2.355 20 50 EEGDHL N#CC(=Cc1ccc(C(=O)[O-])cc1)C(=O)c1cccc(-c2nn[n-]n2)c1 ZINC000826379113 608217326 /nfs/dbraw/zinc/21/73/26/608217326.db2.gz JGEZMOWWUDJQDF-OVCLIPMQSA-N -2 3 345.318 2.355 20 50 EEGDHL CC[C@H](C(=O)N[N-]C(=O)c1ccc(C(=O)[O-])cc1F)c1ccccc1 ZINC001594736997 987278848 /nfs/dbraw/zinc/27/88/48/987278848.db2.gz PROQXVGHRBBYLZ-ZDUSSCGKSA-N -2 3 344.342 2.479 20 50 EEGDHL CCc1cccc(C(=O)NNc2ccc(C(=O)[O-])cc2OC)c1[O-] ZINC001597576755 988367961 /nfs/dbraw/zinc/36/79/61/988367961.db2.gz SRXYRJMYFPAYNT-UHFFFAOYSA-N -2 3 330.340 2.418 20 50 EEGDHL O=C(NN=Cc1ccc(-c2nnn[n-]2)s1)c1ccc([O-])c(Cl)c1 ZINC000823273516 946382062 /nfs/dbraw/zinc/38/20/62/946382062.db2.gz QENOINZMAVPCFV-UHFFFAOYSA-N -2 3 348.775 2.051 20 50 EEGDHL O=C(NN=Cc1ccc(-c2nn[n-]n2)s1)c1ccc([O-])c(Cl)c1 ZINC000823273516 946382075 /nfs/dbraw/zinc/38/20/75/946382075.db2.gz QENOINZMAVPCFV-UHFFFAOYSA-N -2 3 348.775 2.051 20 50 EEGDHL O=C([O-])[C@@H]1C[C@H](NC(=O)NN=c2ncc(Cl)c[n-]2)c2ccccc21 ZINC001574578291 962088569 /nfs/dbraw/zinc/08/85/69/962088569.db2.gz DCVKZNJCKPGPAT-NEPJUHHUSA-N -2 3 347.762 2.069 20 50 EEGDHL N#C/C(=C/c1ccc([O-])cc1)C(=O)N1CCC[C@@H](CCC(=O)[O-])C1 ZINC001608169575 970402482 /nfs/dbraw/zinc/40/24/82/970402482.db2.gz HCDKCHXYBWMZOZ-QTNMRXCUSA-N -2 3 328.368 2.403 20 50 EEGDHL Cc1ccc(NC(=S)N[N-]C(=O)c2ccc(C(=O)[O-])cn2)cc1C ZINC001574375217 961091103 /nfs/dbraw/zinc/09/11/03/961091103.db2.gz LZQZHEZPDNMYJK-UHFFFAOYSA-N -2 3 344.396 2.028 20 50 EEGDHL CC(C)[C@H](C(=O)[O-])C(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl ZINC001588808843 961505013 /nfs/dbraw/zinc/50/50/13/961505013.db2.gz ZKPAGHOWGGQNJG-JTQLQIEISA-N -2 3 333.171 2.111 20 50 EEGDHL O=C([O-])[C@H]1C[C@H](NC(=O)NN=c2ncc(Cl)c[n-]2)c2ccccc21 ZINC001574578293 962087434 /nfs/dbraw/zinc/08/74/34/962087434.db2.gz DCVKZNJCKPGPAT-RYUDHWBXSA-N -2 3 347.762 2.069 20 50 EEGDHL Cc1cc(C(=O)[O-])cc(C(=O)N[N-]C(=O)c2ccc3ccccc3n2)c1 ZINC001594288404 957797796 /nfs/dbraw/zinc/79/77/96/957797796.db2.gz OHFYTXXJJDKYMA-UHFFFAOYSA-N -2 3 349.346 2.316 20 50 EEGDHL C[C@@H](NC(=O)/C(C#N)=C\c1ccc([O-])cc1)c1ncc(C(=O)[O-])s1 ZINC001592991088 980186206 /nfs/dbraw/zinc/18/62/06/980186206.db2.gz LGUYSLMPLUHXEC-NJQKBMNKSA-N -2 3 343.364 2.331 20 50 EEGDHL C[C@]1(NC(=O)/C(C#N)=C\c2ccc([O-])cc2)CCCC[C@@H]1C(=O)[O-] ZINC001594048980 997727599 /nfs/dbraw/zinc/72/75/99/997727599.db2.gz ADIJGIHRCKTKEX-OBUQQUPDSA-N -2 3 328.368 2.449 20 50 EEGDHL N#C/C(=C\c1ccc([O-])cc1)C(=O)N1CCC[C@H](CCC(=O)[O-])C1 ZINC001608169573 970402354 /nfs/dbraw/zinc/40/23/54/970402354.db2.gz HCDKCHXYBWMZOZ-MFYHJKBNSA-N -2 3 328.368 2.403 20 50 EEGDHL N#C/C(=C/c1ccc([O-])cc1)C(=O)N1CCC[C@H](CCC(=O)[O-])C1 ZINC001608169574 970402533 /nfs/dbraw/zinc/40/25/33/970402533.db2.gz HCDKCHXYBWMZOZ-MKRLJBPISA-N -2 3 328.368 2.403 20 50 EEGDHL O=C([O-])c1ccc(C(=O)N[N-]C(=O)c2ccc3ccccc3n2)cc1 ZINC001606478682 973958624 /nfs/dbraw/zinc/95/86/24/973958624.db2.gz MKXMGDDHGVKLAN-UHFFFAOYSA-N -2 3 335.319 2.008 20 50 EEGDHL C[C@](NC(=O)/C(C#N)=C\c1ccc([O-])cc1)(C(=O)[O-])c1ccccc1 ZINC001592991737 980192457 /nfs/dbraw/zinc/19/24/57/980192457.db2.gz ZSNVMQOQXSYRIE-KWRJMZDGSA-N -2 3 336.347 2.415 20 50 EEGDHL O=C([O-])c1ccc[nH]c1=N[N-]C(=O)c1c(Cl)cncc1Cl ZINC001606528459 974034462 /nfs/dbraw/zinc/03/44/62/974034462.db2.gz HZQFVMZNSNJLQL-UHFFFAOYSA-N -2 3 327.127 2.239 20 50 EEGDHL O=C([O-])c1cccnc1NNC(=O)c1cc2sccc2c([O-])c1 ZINC001574578774 962093071 /nfs/dbraw/zinc/09/30/71/962093071.db2.gz OLSDSUKTTVQJQQ-UHFFFAOYSA-N -2 3 329.337 2.457 20 50 EEGDHL N#CC(=Cc1ccc([O-])cc1)C(=O)OCC(=O)c1cc(C(=O)[O-])co1 ZINC000833062835 601590585 /nfs/dbraw/zinc/59/05/85/601590585.db2.gz FKLCDSJXHNSXOO-VZUCSPMQSA-N -2 3 341.275 2.016 20 50 EEGDHL O=C(CCC1CCCCC1)N[N-]C(=O)c1sccc1-c1nn[n-]n1 ZINC000737825264 945133287 /nfs/dbraw/zinc/13/32/87/945133287.db2.gz WZTAANGOYSRBSH-UHFFFAOYSA-N -2 3 348.432 2.050 20 50 EEGDHL COc1cc(C(=O)NNc2cccc(C(=O)[O-])c2C)cc(OC)c1[O-] ZINC001599355398 998170632 /nfs/dbraw/zinc/17/06/32/998170632.db2.gz RDBIJRODLYKBIR-UHFFFAOYSA-N -2 3 346.339 2.173 20 50 EEGDHL Cc1cc(C)[n-]c(=NNC(=O)N[C@@H]2C[C@@H](C(=O)[O-])c3ccccc32)n1 ZINC001605164501 972858251 /nfs/dbraw/zinc/85/82/51/972858251.db2.gz SDIODYZZGJMKSF-ZIAGYGMSSA-N -2 3 341.371 2.033 20 50 EEGDHL O=C([O-])CCc1cccc(NC(=O)N[N-]C(=O)c2ccccc2F)c1 ZINC001595064549 951538769 /nfs/dbraw/zinc/53/87/69/951538769.db2.gz ZSXFCWVBTUGYGI-UHFFFAOYSA-N -2 3 345.330 2.309 20 50 EEGDHL CC(=NNC(=O)c1ccc([O-])cc1)c1ccc(OCC(=O)[O-])cc1 ZINC001589012471 984992928 /nfs/dbraw/zinc/99/29/28/984992928.db2.gz MAFJYDWTNOFTAE-UHFFFAOYSA-N -2 3 328.324 2.010 20 50 EEGDHL O=C([O-])c1cccc(C(=O)N[N-]C(=O)c2ccc3ccccc3n2)c1 ZINC001602433046 971194773 /nfs/dbraw/zinc/19/47/73/971194773.db2.gz ABHDMPGASINUKK-UHFFFAOYSA-N -2 3 335.319 2.008 20 50 EEGDHL Cc1ccc(C(=O)NN=Cc2ccc(O[C@@H](C)C(=O)[O-])cc2)c([O-])c1 ZINC000794896995 978826407 /nfs/dbraw/zinc/82/64/07/978826407.db2.gz PAMAMYLJSAHSGH-LBPRGKRZSA-N -2 3 342.351 2.316 20 50 EEGDHL CC(C)C[C@H](CNC(=O)NN=c1[n-]cc(F)cc1F)CC(=O)[O-] ZINC000851651278 969275793 /nfs/dbraw/zinc/27/57/93/969275793.db2.gz KCQJQONQSFPEED-VIFPVBQESA-N -2 3 330.335 2.123 20 50 EEGDHL Cc1cc(C)[n-]c(=NNC(=O)N[C@@H]2C[C@H](C(=O)[O-])c3ccccc32)n1 ZINC001605164499 972858057 /nfs/dbraw/zinc/85/80/57/972858057.db2.gz SDIODYZZGJMKSF-UONOGXRCSA-N -2 3 341.371 2.033 20 50 EEGDHL O=C(NNc1ccc(-c2nn[n-]n2)cc1)c1cc(F)cc(Cl)c1[O-] ZINC000826446944 607465023 /nfs/dbraw/zinc/46/50/23/607465023.db2.gz GJTGYSGLWQIXDD-UHFFFAOYSA-N -2 3 348.725 2.122 20 50 EEGDHL C[C@H](Oc1ccc(C=NNC(=O)c2ccc([O-])cc2)cc1)C(=O)[O-] ZINC000728692295 978294124 /nfs/dbraw/zinc/29/41/24/978294124.db2.gz XKFSFMAPKQSNOL-NSHDSACASA-N -2 3 328.324 2.008 20 50 EEGDHL N#CC(=Cc1cccc(OCc2ccccc2-c2nnn[n-]2)c1)C(=O)[O-] ZINC000737673179 945110211 /nfs/dbraw/zinc/11/02/11/945110211.db2.gz WFPJCBCAIMJBJN-RIYZIHGNSA-N -2 3 347.334 2.437 20 50 EEGDHL N#CC(=Cc1cccc(OCc2ccccc2-c2nn[n-]n2)c1)C(=O)[O-] ZINC000737673179 945110222 /nfs/dbraw/zinc/11/02/22/945110222.db2.gz WFPJCBCAIMJBJN-RIYZIHGNSA-N -2 3 347.334 2.437 20 50 EEGDHL O=C([O-])[C@@H]1C[C@@H](NC(=O)NN=c2cncc(Cl)[n-]2)c2ccccc21 ZINC001594781800 953637348 /nfs/dbraw/zinc/63/73/48/953637348.db2.gz IDHYTFWDFUHFQT-GHMZBOCLSA-N -2 3 347.762 2.069 20 50 EEGDHL CN(C(=O)[O-])c1ccc(NC(=O)NN=c2ccc(Cl)n[n-]2)cc1 ZINC000833685109 604730669 /nfs/dbraw/zinc/73/06/69/604730669.db2.gz FCUITCHHWQGUFJ-UHFFFAOYSA-N -2 3 336.739 2.393 20 50 EEGDHL O=C([O-])c1cccc(CNC(=O)N[N-]C(=O)c2ccccc2Cl)c1 ZINC001611344538 971000440 /nfs/dbraw/zinc/00/04/40/971000440.db2.gz MYUFQQYPLNBRRT-UHFFFAOYSA-N -2 3 347.758 2.182 20 50 EEGDHL C[C@@H](Oc1ccc(C=NNC(=O)c2ccc([O-])cc2)cc1)C(=O)[O-] ZINC000728692294 978294307 /nfs/dbraw/zinc/29/43/07/978294307.db2.gz XKFSFMAPKQSNOL-LLVKDONJSA-N -2 3 328.324 2.008 20 50 EEGDHL C[C@H](NC(=O)/C(C#N)=C/c1ccc([O-])cc1)c1ncc(C(=O)[O-])s1 ZINC001592991086 980185965 /nfs/dbraw/zinc/18/59/65/980185965.db2.gz LGUYSLMPLUHXEC-CAXXOGMASA-N -2 3 343.364 2.331 20 50 EEGDHL Cc1ccc(C)c(NC(=S)N[N-]C(=O)c2ccc(C(=O)[O-])cn2)c1 ZINC001594351964 958369892 /nfs/dbraw/zinc/36/98/92/958369892.db2.gz NAYMQEXQZTYWIR-UHFFFAOYSA-N -2 3 344.396 2.028 20 50 EEGDHL O=C([O-])[C@H]1C[C@@H](NC(=O)NN=c2ncc(Cl)c[n-]2)c2ccccc21 ZINC001574578292 962087272 /nfs/dbraw/zinc/08/72/72/962087272.db2.gz DCVKZNJCKPGPAT-NWDGAFQWSA-N -2 3 347.762 2.069 20 50 EEGDHL C[C@](NC(=O)/C(C#N)=C/c1ccc([O-])cc1)(C(=O)[O-])c1ccccc1 ZINC001592991736 980192356 /nfs/dbraw/zinc/19/23/56/980192356.db2.gz ZSNVMQOQXSYRIE-FIIODCPWSA-N -2 3 336.347 2.415 20 50 EEGDHL CC(C)[C@@H](C(=O)[O-])C(=O)N[N-]C(=O)c1ccc(Cl)cc1Cl ZINC001588808844 961504524 /nfs/dbraw/zinc/50/45/24/961504524.db2.gz ZKPAGHOWGGQNJG-SNVBAGLBSA-N -2 3 333.171 2.111 20 50 EEGDHL