smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(CNC(=O)[C@@H]2Cc3[nH]cnc3CN2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000015676244 291208484 /nfs/dbraw/zinc/20/84/84/291208484.db2.gz FNTOZSJBFPEUIE-NRFANRHFSA-N -1 0 420.469 2.360 40 0 biogenic,in-vitro HEABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1 ZINC000408601753 557522200 /nfs/dbraw/zinc/52/22/00/557522200.db2.gz HCKMQOFBJYZDSG-HNNXBMFYSA-N -1 0 420.487 2.122 40 0 HEABRM COc1ccc(OC)c(S(=O)(=O)[N-]c2cc(S(=O)(=O)N(C)C)ccc2C)c1 ZINC000006316600 557699158 /nfs/dbraw/zinc/69/91/58/557699158.db2.gz OQTFPRUHTTUNFS-UHFFFAOYSA-N -1 0 414.505 2.063 40 0 HEABRM CC(C)C(=O)N1CCCC[C@H]1c1cc2nc3c(c(=O)n2[n-]1)CN(C(=O)C1CC1)CC3 ZINC000019085628 558841214 /nfs/dbraw/zinc/84/12/14/558841214.db2.gz SCMOXGVHCBCXHK-SFHVURJKSA-N -1 0 411.506 2.439 40 0 HEABRM CC[C@H]1Oc2ccc(S(=O)(=O)[N-]C(=O)c3cc(CC(C)C)no3)cc2NC1=O ZINC000585281225 559119634 /nfs/dbraw/zinc/11/96/34/559119634.db2.gz HIPKZLFNNUIDAJ-CQSZACIVSA-N -1 0 407.448 2.101 40 0 HEABRM CC[C@H]1Oc2ccc(S(=O)(=O)[N-]C(=O)c3ccc4ccccc4n3)cc2NC1=O ZINC000585282063 559119867 /nfs/dbraw/zinc/11/98/67/559119867.db2.gz XBTLGLJMYOPKHX-QGZVFWFLSA-N -1 0 411.439 2.463 40 0 HEABRM CCCC(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[n-]2)CN(C(=O)C2CC2)CC4)C1 ZINC000100234529 559132919 /nfs/dbraw/zinc/13/29/19/559132919.db2.gz GVGRMNNNYXLDCB-OAHLLOKOSA-N -1 0 411.506 2.236 40 0 HEABRM COC(=O)COc1c(Cl)cc(/C=C2/SC(=O)N(CC(=O)[O-])C2=O)cc1OC ZINC000409148198 560683716 /nfs/dbraw/zinc/68/37/16/560683716.db2.gz OXKXIKXEBXQVHL-VZUCSPMQSA-N -1 0 415.807 2.021 40 0 HEABRM CCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCC(=O)[O-])c(OC)c2)C1=O ZINC000409215339 560696954 /nfs/dbraw/zinc/69/69/54/560696954.db2.gz ZGNMDYMRLOUMLH-DHDCSXOGSA-N -1 0 422.459 2.111 40 0 HEABRM COC[C@H](C)Nc1ccc(S(=O)(=O)NCCc2ccc(OC)cc2)cc1C(=O)[O-] ZINC000217621512 568473162 /nfs/dbraw/zinc/47/31/62/568473162.db2.gz DKEROXRRDDWDPN-AWEZNQCLSA-N -1 0 422.503 2.361 40 0 HEABRM COc1ccc(F)cc1S(=O)(=O)[N-]c1cc(S(=O)(=O)N(C)C)ccc1C ZINC000223024422 568534541 /nfs/dbraw/zinc/53/45/41/568534541.db2.gz PAURTGWDOZLGEZ-UHFFFAOYSA-N -1 0 402.469 2.194 40 0 HEABRM CCOC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OCC(=O)N(C)C)c(C)c1 ZINC000223248768 568542549 /nfs/dbraw/zinc/54/25/49/568542549.db2.gz VRMYFNHHJZNJRP-UHFFFAOYSA-N -1 0 420.487 2.440 40 0 HEABRM Cn1cc(S(=O)(=O)[N-]c2ccccc2Sc2ccccc2)c(=O)n(C)c1=O ZINC000223312129 568544920 /nfs/dbraw/zinc/54/49/20/568544920.db2.gz BDUOHHOAZBEIQX-UHFFFAOYSA-N -1 0 403.485 2.036 40 0 HEABRM O=C(Nc1nnc(S(=O)(=O)[N-]Cc2ccncc2)s1)c1ccccc1Cl ZINC000224234711 568574747 /nfs/dbraw/zinc/57/47/47/568574747.db2.gz DWRVITAKHAIPRP-UHFFFAOYSA-N -1 0 409.880 2.317 40 0 HEABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(C(=O)N3CCCCC3)cc2)s1 ZINC000225271232 568627132 /nfs/dbraw/zinc/62/71/32/568627132.db2.gz NTVUUWLSWIKCMU-UHFFFAOYSA-N -1 0 423.520 2.314 40 0 HEABRM O=C([O-])CNC(=O)[C@H]1OCC(=O)N(Cc2cccc(Cl)c2)[C@@H]1c1ccccc1 ZINC000257259113 568792735 /nfs/dbraw/zinc/79/27/35/568792735.db2.gz KWWUFCIGFOEZHE-MOPGFXCFSA-N -1 0 402.834 2.010 40 0 HEABRM Cc1nnnn1-c1cccc(C(=O)[N-]S(=O)(=O)c2cccc(C(F)(F)F)c2)c1 ZINC000257267345 568794723 /nfs/dbraw/zinc/79/47/23/568794723.db2.gz MGWRXUDKTSQEQW-UHFFFAOYSA-N -1 0 411.365 2.108 40 0 HEABRM CC(=O)N[C@@H]1C[C@@H](C(=O)[O-])[N@H+](Cc2ccccc2OCC(=O)[O-])[C@H]1c1ccccc1 ZINC000257271793 568796163 /nfs/dbraw/zinc/79/61/63/568796163.db2.gz MZUWEICEQYPVGA-LQWHRVPQSA-N -1 0 412.442 2.055 40 0 HEABRM O=C([O-])CC1(CC(=O)NC[C@]2(O)CCN(c3ccnc4ccncc43)C2)CCCC1 ZINC000257332289 568813792 /nfs/dbraw/zinc/81/37/92/568813792.db2.gz XWPUDSGICLIPQK-JOCHJYFZSA-N -1 0 412.490 2.112 40 0 HEABRM CN(C[C@@]1(O)CCCN(c2ccnc3cccnc32)C1)C(=O)CC(C)(C)CC(=O)[O-] ZINC000257340822 568816295 /nfs/dbraw/zinc/81/62/95/568816295.db2.gz ZHQLSJLNULCMIE-QFIPXVFZSA-N -1 0 414.506 2.311 40 0 HEABRM O=C([O-])[C@H](Cc1ccc(O)cc1)NS(=O)(=O)c1ccc(Br)cc1 ZINC000004749219 568836359 /nfs/dbraw/zinc/83/63/59/568836359.db2.gz ORXIZGSCXPJCEN-AWEZNQCLSA-N -1 0 400.250 2.129 40 0 HEABRM O=C([O-])CNc1nc(Nc2cccc(Br)c2)cc(-c2ccccn2)n1 ZINC000329032786 568973799 /nfs/dbraw/zinc/97/37/99/568973799.db2.gz QPWVVHNZSTWRAY-UHFFFAOYSA-N -1 0 400.236 2.385 40 0 HEABRM O=C([O-])CNc1nc(NCc2ccccc2Br)cc(-c2cccnc2)n1 ZINC000329069719 568975634 /nfs/dbraw/zinc/97/56/34/568975634.db2.gz ZAFXWJMWMIMHDX-UHFFFAOYSA-N -1 0 414.263 2.254 40 0 HEABRM O=C([O-])CNc1nc(NCc2cccc(Br)c2)cc(C(F)(F)F)n1 ZINC000329070968 568975833 /nfs/dbraw/zinc/97/58/33/568975833.db2.gz ZMMHTZYIZDCNKM-UHFFFAOYSA-N -1 0 405.174 2.210 40 0 HEABRM O=C([N-][C@H]1CS(=O)(=O)C[C@@H]1NCc1ccccc1Cl)C(Cl)(Cl)Cl ZINC000575421064 569025744 /nfs/dbraw/zinc/02/57/44/569025744.db2.gz MUOBQWGFPQIWDU-QWRGUYRKSA-N -1 0 420.145 2.082 40 0 HEABRM Cc1ccc(S(=O)(=O)N(CCCCCC(=O)[O-])[C@H]2CCS(=O)(=O)C2)cc1C ZINC000575423455 569026472 /nfs/dbraw/zinc/02/64/72/569026472.db2.gz QPAOXNOVGSPEQV-INIZCTEOSA-N -1 0 417.549 2.126 40 0 HEABRM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(c1ccccc1)[C@@H]1C=CS(=O)(=O)C1 ZINC000575426708 569027226 /nfs/dbraw/zinc/02/72/26/569027226.db2.gz YRVKAKPFTRKNEV-MRXNPFEDSA-N -1 0 407.469 2.199 40 0 HEABRM O=C([O-])c1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1 ZINC000006061867 569273219 /nfs/dbraw/zinc/27/32/19/569273219.db2.gz WVZRZKUHFWJOOU-UHFFFAOYSA-N -1 0 424.862 2.311 40 0 HEABRM CCOc1cc(/C=N/NC(=O)CSc2nc(C)cc(C)n2)ccc1OCC(=O)[O-] ZINC000006960969 569336044 /nfs/dbraw/zinc/33/60/44/569336044.db2.gz RVJDGRJKGBCYPZ-AWQFTUOYSA-N -1 0 418.475 2.198 40 0 HEABRM Cc1c(Cl)cccc1N1C(=O)[N-]C(=O)C(=Cc2cccc(OCC(N)=O)c2)C1=O ZINC000008278269 569340000 /nfs/dbraw/zinc/34/00/00/569340000.db2.gz BBXFCRWFOHBZHV-ZROIWOOFSA-N -1 0 413.817 2.179 40 0 HEABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cn(CC(=O)[O-])c4ccccc34)C2=O)o1 ZINC000033525544 569350605 /nfs/dbraw/zinc/35/06/05/569350605.db2.gz AETPMVLSCBRMPV-NVNXTCNLSA-N -1 0 423.381 2.198 40 0 HEABRM C/C(=C\C(=O)Nc1ccc(SCC(=O)Nc2ccc(C(N)=O)cc2)cc1)C(=O)[O-] ZINC000211513646 569355975 /nfs/dbraw/zinc/35/59/75/569355975.db2.gz LZQDDKPXEJIBLZ-ZRDIBKRKSA-N -1 0 413.455 2.486 40 0 HEABRM O=S(=O)([O-])c1ccc(NN=c2cc(-c3ccccc3)nc(NCCCO)[nH]2)cc1 ZINC000328986971 571308081 /nfs/dbraw/zinc/30/80/81/571308081.db2.gz HZPLKUGFVWPUGD-UHFFFAOYSA-N -1 0 415.475 2.624 40 0 HEABRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(C)c(C(=O)N2CCOCC2)c1 ZINC000408607016 557519021 /nfs/dbraw/zinc/51/90/21/557519021.db2.gz PRDUILMZCLZPDD-UHFFFAOYSA-N -1 0 418.471 2.055 40 0 HEABRM COc1ccccc1[N-]S(=O)(=O)c1ccc(O[C@H](C)C(=O)N2CCOCC2)cc1 ZINC000408601754 557522194 /nfs/dbraw/zinc/52/21/94/557522194.db2.gz HCKMQOFBJYZDSG-OAHLLOKOSA-N -1 0 420.487 2.122 40 0 HEABRM COc1cc(OC)c(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)cc1NC(C)=O ZINC000004239970 557531522 /nfs/dbraw/zinc/53/15/22/557531522.db2.gz ZTSQYEYPEPVVCT-UHFFFAOYSA-N -1 0 408.432 2.234 40 0 HEABRM O=S(=O)([O-])c1cc(I)cc(I)c1 ZINC000004769127 557596153 /nfs/dbraw/zinc/59/61/53/557596153.db2.gz LGNYOZIKFOUEFE-UHFFFAOYSA-N -1 0 409.970 2.143 40 0 HEABRM CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccccc2C(=O)NC(C)C)ccc1OC ZINC000010008909 557853218 /nfs/dbraw/zinc/85/32/18/557853218.db2.gz LQMLPTGGQQPTLP-UHFFFAOYSA-N -1 0 419.503 2.384 40 0 HEABRM CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)Oc2ccc(Cl)cc21 ZINC000022524579 558495456 /nfs/dbraw/zinc/49/54/56/558495456.db2.gz GSWOJEQORDUYFR-OAHLLOKOSA-N -1 0 410.835 2.204 40 0 HEABRM CN(Cc1ncc(C(=O)[O-])c(N2CCCCC2)n1)S(=O)(=O)c1ccc(F)cc1 ZINC000049469271 558849478 /nfs/dbraw/zinc/84/94/78/558849478.db2.gz RKMJUDLHJWLUBU-UHFFFAOYSA-N -1 0 408.455 2.125 40 0 HEABRM CCCc1cc(C(=O)[N-]S(=O)(=O)c2cc3c(cc2C)NC(=O)[C@@H](C(C)C)O3)no1 ZINC000585282230 559119902 /nfs/dbraw/zinc/11/99/02/559119902.db2.gz ZPPVQDXKMPQGSC-QGZVFWFLSA-N -1 0 421.475 2.410 40 0 HEABRM Cc1nc2cc([C@@H]3CCCN3C(=O)c3cnc4ccccn4c3=O)[n-]n2c(=O)c1C ZINC000100138845 559130357 /nfs/dbraw/zinc/13/03/57/559130357.db2.gz MVDVLZBUHKAGDJ-INIZCTEOSA-N -1 0 404.430 2.037 40 0 HEABRM CCC(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[n-]2)C[N@@H+](C2CCOCC2)CC4)C1 ZINC000100233626 559132661 /nfs/dbraw/zinc/13/26/61/559132661.db2.gz XTZRTTGOPMMXBY-OAHLLOKOSA-N -1 0 413.522 2.088 40 0 HEABRM Cc1ccc(C(=O)[O-])cc1N1C(=O)C[C@@H](N2CCN(c3ccccc3F)CC2)C1=O ZINC000101274286 559144374 /nfs/dbraw/zinc/14/43/74/559144374.db2.gz JYGVGOJTJADQFB-LJQANCHMSA-N -1 0 411.433 2.286 40 0 HEABRM COc1ccc2[nH]c(C[C@H]3CN(S(=O)(=O)C(C)C)CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514289734 560031782 /nfs/dbraw/zinc/03/17/82/560031782.db2.gz ZTVCKMVUOGFJIX-KBPBESRZSA-N -1 0 409.508 2.265 40 0 biogenic,in-vitro HEABRM CCOC(=O)CN1C(=O)S/C(=C/c2cccc(OC)c2O[C@H](C)C(=O)[O-])C1=O ZINC000409233969 560700932 /nfs/dbraw/zinc/70/09/32/560700932.db2.gz IVKNMVMLUAXEPA-SEEODLKFSA-N -1 0 409.416 2.147 40 0 HEABRM COc1cc(NC(=O)CSc2nc3[nH]c(=O)cc([O-])c3s2)cc(OC)c1OC ZINC000013568703 560814240 /nfs/dbraw/zinc/81/42/40/560814240.db2.gz FMBHRHIAZIPVJJ-UHFFFAOYSA-N -1 0 423.472 2.447 40 0 HEABRM CC[C@@H](C)[C@H](NC(=O)[C@H]1CC[C@H](CN2NNc3ccccc3C2=O)CC1)C(=O)[O-] ZINC000103466493 560853353 /nfs/dbraw/zinc/85/33/53/560853353.db2.gz OTCJMDDBGDSKNI-BSXFFOKHSA-N -1 0 402.495 2.396 40 0 HEABRM Nc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)cc1 ZINC000019593666 560875099 /nfs/dbraw/zinc/87/50/99/560875099.db2.gz DEEHLFFKZOLDAY-UHFFFAOYSA-N -1 0 410.502 2.327 40 0 HEABRM O=C([O-])c1ccc(NCCc2ccccc2)c(S(=O)(=O)NC[C@H]2CCCO2)c1 ZINC000217499748 568472547 /nfs/dbraw/zinc/47/25/47/568472547.db2.gz UZNUFMUFMKBZIC-QGZVFWFLSA-N -1 0 404.488 2.497 40 0 HEABRM COCCNC(=O)CN1C(=O)S/C(=C\c2cc(Cl)c([O-])c(Cl)c2)C1=O ZINC000409217249 568513319 /nfs/dbraw/zinc/51/33/19/568513319.db2.gz UCMQFHSVAXQDLD-WDZFZDKYSA-N -1 0 405.259 2.498 40 0 HEABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(N3CCCC3=O)cc2)s1 ZINC000223091597 568537333 /nfs/dbraw/zinc/53/73/33/568537333.db2.gz BHKIYPPVMHVZLD-UHFFFAOYSA-N -1 0 423.520 2.450 40 0 HEABRM COC(=O)CSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(C)c2C)s1 ZINC000223153488 568539557 /nfs/dbraw/zinc/53/95/57/568539557.db2.gz HIXDLSXMJSLTIF-UHFFFAOYSA-N -1 0 403.507 2.229 40 0 HEABRM CCCSc1nnc([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC)c2)s1 ZINC000223583667 568552388 /nfs/dbraw/zinc/55/23/88/568552388.db2.gz CKNMDCZOBHHNEB-UHFFFAOYSA-N -1 0 402.523 2.209 40 0 HEABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]CCSCc2ccccc2Cl)s1 ZINC000224198393 568573495 /nfs/dbraw/zinc/57/34/95/568573495.db2.gz KHYPYIAZYVDEIP-UHFFFAOYSA-N -1 0 406.942 2.362 40 0 HEABRM COC(=O)c1ccc(C)c([N-]S(=O)(=O)c2nnc(NC(=O)C(C)(C)C)s2)c1 ZINC000225421984 568636771 /nfs/dbraw/zinc/63/67/71/568636771.db2.gz UWGUAXIDGHAJBV-UHFFFAOYSA-N -1 0 412.493 2.419 40 0 HEABRM C[C@@]1(C2CCN(C(=O)CCCC(=O)[O-])CC2)CN(Cc2ccccc2)C(=O)CO1 ZINC000257262000 568793338 /nfs/dbraw/zinc/79/33/38/568793338.db2.gz LJPTVXKMHXVFIW-QFIPXVFZSA-N -1 0 402.491 2.298 40 0 HEABRM CN(CC(=O)[O-])C(=O)[C@@H]1OCC(=O)N(c2ccc(Cl)cc2)[C@@H]1c1ccccc1 ZINC000257309260 568807218 /nfs/dbraw/zinc/80/72/18/568807218.db2.gz UAGINLRVTRVSFO-RTBURBONSA-N -1 0 402.834 2.356 40 0 HEABRM CCn1ncc(Cn2cc([N-]S(=O)(=O)c3c(C)nn(C(F)F)c3C)cn2)c1C ZINC000002803460 568932461 /nfs/dbraw/zinc/93/24/61/568932461.db2.gz PIBLTZPSXHPOHT-UHFFFAOYSA-N -1 0 413.454 2.465 40 0 HEABRM Cc1ccc(S(=O)(=O)N(CCCCCC(=O)[O-])[C@@H]2CCS(=O)(=O)C2)cc1C ZINC000575423459 569026479 /nfs/dbraw/zinc/02/64/79/569026479.db2.gz QPAOXNOVGSPEQV-MRXNPFEDSA-N -1 0 417.549 2.126 40 0 HEABRM COc1cc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC(=O)[O-] ZINC000205780134 569355705 /nfs/dbraw/zinc/35/57/05/569355705.db2.gz VEUAICDJHMVBLJ-VGOFMYFVSA-N -1 0 409.416 2.147 40 0 HEABRM O=C([O-])[C@H]1Sc2[nH]c(=O)sc2[C@@H]2c3cc(Br)ccc3OC(=O)[C@@H]12 ZINC000009075413 569391407 /nfs/dbraw/zinc/39/14/07/569391407.db2.gz YADKFDAQGLEUEA-MRTMQBJTSA-N -1 0 414.258 2.425 40 0 HEABRM Cc1ccc(C(=O)[O-])cc1S(=O)(=O)N(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000013246878 569410312 /nfs/dbraw/zinc/41/03/12/569410312.db2.gz NMQPRBPPMLLTEO-QGZVFWFLSA-N -1 0 423.512 2.071 40 0 HEABRM O=C([O-])CNc1nc(-c2ccncc2)cc(=NNc2c(F)c(F)cc(F)c2F)[nH]1 ZINC000329020884 571307925 /nfs/dbraw/zinc/30/79/25/571307925.db2.gz OEQYONLDWWQRCI-UHFFFAOYSA-N -1 0 408.315 3.031 40 0 HEABRM O=C([O-])Cc1nn(Cc2nc3cc(C(F)(F)F)ccc3s2)c(=O)c2nccnc12 ZINC000113653985 571315307 /nfs/dbraw/zinc/31/53/07/571315307.db2.gz YRGPAXAVTDMKDK-UHFFFAOYSA-N -1 0 421.360 2.490 40 0 HEABRM CCOc1cccc(-c2nc3c([nH]c(=O)n3-c3ccc(F)cc3)c(C(N)=O)n2)c1[O-] ZINC000004338252 557543702 /nfs/dbraw/zinc/54/37/02/557543702.db2.gz KONKILRRVNXDIE-UHFFFAOYSA-N -1 0 409.377 2.118 40 0 HEABRM O=C([O-])CNC(=O)[C@@H](CSCc1ccccc1)NC(=O)OCc1ccccc1 ZINC000005023311 557627040 /nfs/dbraw/zinc/62/70/40/557627040.db2.gz SCHXDIJMIOESRJ-QGZVFWFLSA-N -1 0 402.472 2.416 40 0 HEABRM Cc1[nH]c(=S)n(-c2ccc(I)cc2)c(=O)c1CC(=O)[O-] ZINC000020156384 558342144 /nfs/dbraw/zinc/34/21/44/558342144.db2.gz OEWTUJAJMWFJRO-UHFFFAOYSA-N -1 0 402.213 2.435 40 0 HEABRM Cc1ccc(S(=O)(=O)N(C)Cc2ncc(C(=O)[O-])c(N3CCCCC3)n2)cc1 ZINC000049469258 558849466 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NS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(=O)[O-])CCCC3)C(=O)N2 ZINC000003815527 569284382 /nfs/dbraw/zinc/28/43/82/569284382.db2.gz UYARELCPLIZIEQ-GDNBJRDFSA-N -1 0 415.471 2.051 40 0 HEABRM COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)[N-]C(=O)N(c2ccccc2)C1=O ZINC000005879765 569329060 /nfs/dbraw/zinc/32/90/60/569329060.db2.gz LLJKTMUMOZJHOC-QGOAFFKASA-N -1 0 407.426 2.198 40 0 HEABRM COc1cccc(/C=C2/SC(=O)N(CC(=O)OC(C)C)C2=O)c1OCC(=O)[O-] ZINC000006327922 569331096 /nfs/dbraw/zinc/33/10/96/569331096.db2.gz DUEIQKJGMSMUAL-NTUHNPAUSA-N -1 0 409.416 2.147 40 0 HEABRM O=C([O-])c1ccccc1NC(=O)CN1C(=O)c2ccc(Br)cc2C1=O ZINC000008434665 569341102 /nfs/dbraw/zinc/34/11/02/569341102.db2.gz JWAICGSGQZCXDS-UHFFFAOYSA-N -1 0 403.188 2.382 40 0 HEABRM Cc1cccc([N-]S(=O)(=O)c2cc(C(=O)N3CCN(C=O)CC3)ccc2Cl)c1 ZINC000010112079 569342899 /nfs/dbraw/zinc/34/28/99/569342899.db2.gz VRONKTVFENNSDQ-UHFFFAOYSA-N -1 0 421.906 2.363 40 0 HEABRM COc1ccc(S(=O)(=O)N[C@H](C)c2onc(-c3cccnc3)c2C(=O)[O-])cc1 ZINC000096297052 291208757 /nfs/dbraw/zinc/20/87/57/291208757.db2.gz SISTVEZKQZUIOE-LLVKDONJSA-N -1 0 403.416 2.483 40 0 biogenic,in-vitro HEABRM C[C@H](c1ccccc1)N1C(=O)[C@@H]2CN(C(=O)CC(C)(C)CC(=O)[O-])CCN2C1=O ZINC000005415755 291210182 /nfs/dbraw/zinc/21/01/82/291210182.db2.gz NHRKKSAPFOGDSC-ZBFHGGJFSA-N -1 0 401.463 2.114 40 0 biogenic,in-vitro HEABRM CCN(CC)C(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)NC)c1 ZINC000013682413 558567491 /nfs/dbraw/zinc/56/74/91/558567491.db2.gz KDLMDSIBCRVVAT-UHFFFAOYSA-N -1 0 419.503 2.338 40 0 HEABRM CC(C)(C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(S(C)(=O)=O)cc1 ZINC000057121777 558887604 /nfs/dbraw/zinc/88/76/04/558887604.db2.gz CTHXDCYGWXIXKB-UHFFFAOYSA-N -1 0 410.517 2.419 40 0 HEABRM CC[C@H]1Oc2ccc(S(=O)(=O)[N-]C(=O)c3cccc4ncccc43)cc2NC1=O ZINC000585281028 559119637 /nfs/dbraw/zinc/11/96/37/559119637.db2.gz DGSJDXQKIWTFON-QGZVFWFLSA-N -1 0 411.439 2.463 40 0 HEABRM O=C([O-])CCN1C(=O)[C@H]2Sc3[nH]c(=O)sc3[C@H](c3ccc(Cl)cc3)[C@H]2C1=O ZINC000100864418 559141436 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CC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2C(=O)NC2CCCCC2)s1 ZINC000225854774 568681000 /nfs/dbraw/zinc/68/10/00/568681000.db2.gz WCYBONHGDOMLGX-UHFFFAOYSA-N -1 0 423.520 2.360 40 0 HEABRM CCCN1C(=O)CO[C@@H](C(=O)[N-]S(=O)(=O)c2ccc(F)cc2)[C@H]1c1ccccc1 ZINC000257298620 568804039 /nfs/dbraw/zinc/80/40/39/568804039.db2.gz RMNNDRNGSJNWDY-RTBURBONSA-N -1 0 420.462 2.009 40 0 HEABRM O=C([O-])CNc1nc(Nc2ccccc2Br)cc(-c2ccccn2)n1 ZINC000329040782 568974302 /nfs/dbraw/zinc/97/43/02/568974302.db2.gz SFLSABNWDNKDSH-UHFFFAOYSA-N -1 0 400.236 2.385 40 0 HEABRM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C2=O)c1C ZINC000006268101 569330300 /nfs/dbraw/zinc/33/03/00/569330300.db2.gz QCJGGUNTSPKZMT-LICLKQGHSA-N -1 0 416.437 2.410 40 0 HEABRM CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1cn(-c2ccc(C)cc2)nc1C(=O)[O-] ZINC000071195281 571304297 /nfs/dbraw/zinc/30/42/97/571304297.db2.gz NRQMUEKABZWLHD-HNNXBMFYSA-N -1 0 400.460 2.235 40 0 HEABRM O=C([O-])c1cccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)c(NC(=O)C4CC4)ccc23)c1 ZINC000015672292 291212783 /nfs/dbraw/zinc/21/27/83/291212783.db2.gz UQNQRUAEKBBVCD-SUMWQHHRSA-N -1 0 421.453 2.155 40 0 biogenic,in-vitro HEABRM CC(=O)Nc1c([O-])nc(SCC(=O)Nc2ccc(C)cc2)n(-c2ccccc2)c1=O ZINC000002769267 132257771 /nfs/dbraw/zinc/25/77/71/132257771.db2.gz DUHFTOGJHVDJGP-GOSISDBHSA-N -1 0 424.482 2.101 40 0 HEABRM CCc1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cc1 ZINC000408628619 557562754 /nfs/dbraw/zinc/56/27/54/557562754.db2.gz VJRDYKKIIQUCPP-UHFFFAOYSA-N -1 0 405.501 2.201 40 0 HEABRM NC(=O)c1cc(Cc2ccccc2)sc1NC(=O)[C@H]1[C@H]2CC[C@H](O2)[C@@H]1C(=O)[O-] ZINC000035897716 557650727 /nfs/dbraw/zinc/65/07/27/557650727.db2.gz ZHGQTJCERAMWRP-UGUYLWEFSA-N -1 0 400.456 2.255 40 0 HEABRM O=C(Nc1ccc2c(c1)OCCO2)c1nc2c(nnn2Cc2ccc(F)cc2)c(=O)[n-]1 ZINC000035315552 557690878 /nfs/dbraw/zinc/69/08/78/557690878.db2.gz MJELWAJHPPQYJN-UHFFFAOYSA-N -1 0 422.376 2.138 40 0 HEABRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000020036597 558325164 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420.487 2.497 40 0 HEABRM COc1ccc(CCNS(=O)(=O)c2cc(C(=O)[O-])ccc2NC2CC2)cc1OC ZINC000217489419 568472442 /nfs/dbraw/zinc/47/24/42/568472442.db2.gz DGNFDDZFIKUJSM-UHFFFAOYSA-N -1 0 420.487 2.497 40 0 HEABRM CCn1c2cc(C)c(S(=O)(=O)[N-]c3nc(C)c(C(=O)N(C)C)s3)cc2oc1=O ZINC000223359987 568546450 /nfs/dbraw/zinc/54/64/50/568546450.db2.gz LVPLUWXCMDNBDJ-UHFFFAOYSA-N -1 0 424.504 2.190 40 0 HEABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]CCSCc2ccc(C)cc2)s1 ZINC000225329781 568629877 /nfs/dbraw/zinc/62/98/77/568629877.db2.gz PUCHVXUAXICNFZ-UHFFFAOYSA-N -1 0 400.551 2.407 40 0 HEABRM CCc1cc2c(cc1OCC(=O)NCC(=O)[O-])occ(-c1nc(C)cs1)c2=O ZINC000256027867 568774599 /nfs/dbraw/zinc/77/45/99/568774599.db2.gz HEGSFFMZCZTFBH-UHFFFAOYSA-N -1 0 402.428 2.367 40 0 HEABRM CN1C(=O)CO[C@@H](C(=O)N(CCC(=O)[O-])CCc2ccccc2)[C@H]1c1ccccc1 ZINC000257246713 568789283 /nfs/dbraw/zinc/78/92/83/568789283.db2.gz IVLFABWGWOEQJQ-FGZHOGPDSA-N -1 0 410.470 2.131 40 0 HEABRM O=C([O-])CN(CCc1ccccc1)C(=O)[C@@H]1OCC(=O)N[C@@H]1c1ccc(Cl)cc1 ZINC000257273403 568796559 /nfs/dbraw/zinc/79/65/59/568796559.db2.gz NGLFGMORRLPADE-WOJBJXKFSA-N -1 0 416.861 2.052 40 0 HEABRM Cc1[nH]c2ccc(C(=O)[N-]S(=O)(=O)c3ccc(S(C)(=O)=O)cc3)cc2c1C ZINC000257292127 568802261 /nfs/dbraw/zinc/80/22/61/568802261.db2.gz QKCZFPPZTOPEAJ-UHFFFAOYSA-N -1 0 406.485 2.307 40 0 HEABRM O=C([O-])[C@@]1(CO)[C@H](c2ccc(Br)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218218447 568836582 /nfs/dbraw/zinc/83/65/82/568836582.db2.gz HPMRDBQAMUUMCI-VYDXJSESSA-N -1 0 411.273 2.452 40 0 HEABRM Cc1ccc(C)c(S(=O)(=O)N(CCCCCC(=O)[O-])[C@H]2CCS(=O)(=O)C2)c1 ZINC000575426223 569027036 /nfs/dbraw/zinc/02/70/36/569027036.db2.gz OWRAZBGIUHMWMI-INIZCTEOSA-N -1 0 417.549 2.126 40 0 HEABRM CCOc1ccc(OCC)c(S(=O)(=O)[N-]c2cnc(N(C)C)nc2N(C)C)c1 ZINC000224342138 569059455 /nfs/dbraw/zinc/05/94/55/569059455.db2.gz PSURIZOKACOPHV-UHFFFAOYSA-N -1 0 409.512 2.207 40 0 HEABRM CCOc1cc(/C=C2/NC(=O)N(CC)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000006951148 569335498 /nfs/dbraw/zinc/33/54/98/569335498.db2.gz 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