smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(/C=C2\SC(=S)N(C[C@H]3CCCO3)C2=O)cc(Cl)c1[O-] ZINC000409080748 528197337 /nfs/dbraw/zinc/19/73/37/528197337.db2.gz MOFHPRAMSDRERU-ZEVOCZHWSA-N -1 3 399.921 3.825 40 10 GHCBHM CCCCN1C(=O)/C(=C\c2cc(Br)ccc2[O-])C(C(=O)OC)=C1C ZINC000408584293 528450298 /nfs/dbraw/zinc/45/02/98/528450298.db2.gz NVXPJWWKJUSXGG-UVTDQMKNSA-N -1 3 394.265 3.627 40 10 GHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(-c3ccc(Cl)c([N+](=O)[O-])c3)o2)S1 ZINC000408601556 526696384 /nfs/dbraw/zinc/69/63/84/526696384.db2.gz KMMCTODZQSCDPU-VGOFMYFVSA-N -1 3 391.792 3.615 40 10 GHCBHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)c1ccc(N2CCC(C)CC2)cc1 ZINC000222835944 136205004 /nfs/dbraw/zinc/20/50/04/136205004.db2.gz YGCWZLXSAIRMER-AWEZNQCLSA-N -1 3 377.510 3.567 40 10 GHCBHM CCc1ccccc1N=C(C)c1c(CC(=O)OC)[n-]n(-c2ccccc2)c1=O ZINC000112119878 529586706 /nfs/dbraw/zinc/58/67/06/529586706.db2.gz OSAIYADSAFNQJV-QNGOZBTKSA-N -1 3 377.444 3.901 40 10 GHCBHM CCOc1cc(/C=C2\SC(=S)N(CC)C2=O)cc(Br)c1[O-] ZINC000003570139 570725455 /nfs/dbraw/zinc/72/54/55/570725455.db2.gz LSLPLXQTKDLMGU-XFFZJAGNSA-N -1 3 388.308 3.775 40 10 GHCBHM COc1cc(/C=C2\SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccc(C)cc1 ZINC000409024645 533474259 /nfs/dbraw/zinc/47/42/59/533474259.db2.gz LXBZUVJQUULQQN-ODLFYWEKSA-N -1 3 396.468 3.689 40 10 GHCBHM COc1ccc(N2CCC(N(CC(=O)[O-])Cc3cccc(F)c3F)CC2)cc1 ZINC000257325507 206179748 /nfs/dbraw/zinc/17/97/48/206179748.db2.gz WTFAUQJQYPHTKX-UHFFFAOYSA-N -1 3 390.430 3.529 40 10 GHCBHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260795960 570706388 /nfs/dbraw/zinc/70/63/88/570706388.db2.gz NIWUQLOTIJNECK-UONOGXRCSA-N -1 3 377.510 3.567 40 10 GHCBHM CCCCCCc1c(C)nc(N2CCN(c3ccc(OC)cc3)CC2)[n-]c1=O ZINC000014608483 136201652 /nfs/dbraw/zinc/20/16/52/136201652.db2.gz CTQDHKJBBFLASA-UHFFFAOYSA-N -1 3 384.524 3.536 40 10 GHCBHM COc1ccc(Cl)cc1S(=O)(=O)[N-]Cc1ccc(N2CCCCC2)cc1 ZINC000225611828 206061547 /nfs/dbraw/zinc/06/15/47/206061547.db2.gz AFMPKMDQSOYRLM-UHFFFAOYSA-N -1 3 394.924 3.817 40 10 GHCBHM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(C)c(C)c1 ZINC000112119870 533320744 /nfs/dbraw/zinc/32/07/44/533320744.db2.gz PMWKKZJOLDFQKU-PGMHBOJBSA-N -1 3 377.444 3.955 40 10 GHCBHM COc1ccc([N-]S(=O)(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1OC ZINC000006235027 570739872 /nfs/dbraw/zinc/73/98/72/570739872.db2.gz QFDPJXFGISXDQU-UHFFFAOYSA-N -1 3 386.473 3.912 40 10 GHCBHM COc1ccc(-c2nnc(N=Nc3n[nH+]c(-c4ccc(OC)cc4)[n-]3)[n-]2)cc1 ZINC000102417926 570719752 /nfs/dbraw/zinc/71/97/52/570719752.db2.gz DMAPXBCLYGPSGA-OCEACIFDSA-N -1 3 376.380 3.689 40 10 GHCBHM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1cc(C)cc(C)c1 ZINC000017077200 570916481 /nfs/dbraw/zinc/91/64/81/570916481.db2.gz YDKLSKFNHKBTGP-PGMHBOJBSA-N -1 3 377.444 3.955 40 10 GHCBHM COC(=O)c1ccc(-n2c(C)cc(C=C3SC(=O)[N-]C3=O)c2C)cc1Cl ZINC000408820302 533952218 /nfs/dbraw/zinc/95/22/18/533952218.db2.gz VIHCQKHINOYKHE-CHHVJCJISA-N -1 3 390.848 3.858 40 10 GHCBHM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc2c(c1)oc(=O)n2C ZINC000016160813 207073419 /nfs/dbraw/zinc/07/34/19/207073419.db2.gz ARQGHSURVBWXAD-GDNBJRDFSA-N -1 3 382.807 3.503 40 10 GHCBHM COC(=O)Cc1[n-]n(-c2ccc(OC)cc2)c(=O)c1C(C)=Nc1ccc(C)cc1 ZINC000112123357 533320849 /nfs/dbraw/zinc/32/08/49/533320849.db2.gz LUKJOAGQVKPHQZ-QNGOZBTKSA-N -1 3 393.443 3.655 40 10 GHCBHM COC(=O)c1ccc(Cl)c(-n2c(C)cc(C=C3SC(=O)[N-]C3=O)c2C)c1 ZINC000408815773 534157876 /nfs/dbraw/zinc/15/78/76/534157876.db2.gz SBIUXZQERNGWQE-NVNXTCNLSA-N -1 3 390.848 3.858 40 10 GHCBHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000223536382 136205857 /nfs/dbraw/zinc/20/58/57/136205857.db2.gz NIWUQLOTIJNECK-KGLIPLIRSA-N -1 3 377.510 3.567 40 10 GHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S1 ZINC000408600621 526696150 /nfs/dbraw/zinc/69/61/50/526696150.db2.gz DYCGVWSXYLMSBW-VGOFMYFVSA-N -1 3 391.792 3.615 40 10 GHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)S1 ZINC000408754187 526697212 /nfs/dbraw/zinc/69/72/12/526697212.db2.gz DYCGVWSXYLMSBW-AUWJEWJLSA-N -1 3 391.792 3.615 40 10 GHCBHM Cc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3[O-])C2=O)cc1 ZINC000001181611 206363836 /nfs/dbraw/zinc/36/38/36/206363836.db2.gz NBZXQYBPOUZITD-SFQUDFHCSA-N -1 3 398.509 3.931 40 10 GHCBHM Cc1noc(C)c1S(=O)(=O)[N-][C@@H](C)c1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260795957 570706493 /nfs/dbraw/zinc/70/64/93/570706493.db2.gz NIWUQLOTIJNECK-KBPBESRZSA-N -1 3 377.510 3.567 40 10 GHCBHM COC(=O)C=c1[n-]n(-c2ccccc2)c(=O)c1=C(C)Nc1ccc(C)cc1C ZINC000112119873 533321160 /nfs/dbraw/zinc/32/11/60/533321160.db2.gz UNBGJOGDTMLAPW-PGMHBOJBSA-N -1 3 377.444 3.955 40 10 GHCBHM COC(=O)Cc1[n-]n(-c2ccccc2)c(=O)c1C(C)=Nc1ccc(C)cc1C ZINC000112119873 533321162 /nfs/dbraw/zinc/32/11/62/533321162.db2.gz UNBGJOGDTMLAPW-PGMHBOJBSA-N -1 3 377.444 3.955 40 10 GHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2c3ccccc3n(C)c2-c2ccccc2)S1 ZINC000408842532 526696732 /nfs/dbraw/zinc/69/67/32/526696732.db2.gz OMYWJBXGHCALGQ-PDGQHHTCSA-N -1 3 375.453 3.952 40 10 GHCBHM [O-]c1ccc(Br)cc1CN1CCN(CCCc2ccccc2)CC1 ZINC000019361421 570951252 /nfs/dbraw/zinc/95/12/52/570951252.db2.gz QCJWDPXCVPIOCV-UHFFFAOYSA-N -1 3 389.337 3.905 40 10 GHCBHM Cc1ccc(N=Nc2c([O-])c3ccccc3[nH]c2=O)c(S(=O)(=O)N(C)C)c1 ZINC000013125933 560213511 /nfs/dbraw/zinc/21/35/11/560213511.db2.gz OUECECSFOVBXOS-MRCUWXFGSA-N -1 3 386.433 3.620 40 10 in-vitro GHCBHM Cc1cccc([O-])c1NC(=O)c1ccc(/C=C2/SC(=S)N(C)C2=O)cc1 ZINC000005374801 570436298 /nfs/dbraw/zinc/43/62/98/570436298.db2.gz VMZBFLMWEDKDGS-XNTDXEJSSA-N -1 3 384.482 3.784 40 10 GHCBHM COC(=O)C=c1[n-]n(-c2ccc(F)cc2)c(=O)c1=C(C)NC1CCCCCC1 ZINC000017079092 570917574 /nfs/dbraw/zinc/91/75/74/570917574.db2.gz BSARUDBYBUVHBG-ZHZULCJRSA-N -1 3 387.455 3.678 40 10 GHCBHM Cc1[n-]n(-c2ccc(C)c(Cl)c2)c(=O)c1C=Nc1ccc2[nH]c(=O)[nH]c2c1 ZINC000408527804 528150662 /nfs/dbraw/zinc/15/06/62/528150662.db2.gz GMHZPAWYLQGNLG-ZROIWOOFSA-N -1 3 381.823 3.949 40 10 GHCBHM CCCOc1c(Cl)cc(/C=C2\SC([N-]C(C)=O)=NC2=O)cc1OCC ZINC000409026352 528612476 /nfs/dbraw/zinc/61/24/76/528612476.db2.gz MLRMEGMQJBJRAI-ZROIWOOFSA-N -1 3 382.869 3.634 40 10 GHCBHM CN(Cc1cc(Br)ccc1[O-])C(=O)Oc1cccc([N+](=O)[O-])c1 ZINC000003851237 570352522 /nfs/dbraw/zinc/35/25/22/570352522.db2.gz ZVZJXYQBEPWLHE-UHFFFAOYSA-N -1 3 381.182 3.694 40 10 GHCBHM COc1ccccc1N1CCN(Cc2cc(Cl)c3cccnc3c2[O-])CC1 ZINC000053175223 570421941 /nfs/dbraw/zinc/42/19/41/570421941.db2.gz CQVXDHCPTSWSCL-UHFFFAOYSA-N -1 3 383.879 3.925 40 10 GHCBHM COc1ccc(C[N@@H+]2CCC[C@H](c3cc(=O)[n-]c(-c4cccs4)n3)C2)c([O-])c1 ZINC000019551830 210261881 /nfs/dbraw/zinc/26/18/81/210261881.db2.gz QVLFRRSQGWWRLB-AWEZNQCLSA-N -1 3 397.500 3.592 40 10 GHCBHM COc1ccc(C[N@H+]2CCC[C@H](c3cc(=O)[n-]c(-c4cccs4)n3)C2)c([O-])c1 ZINC000019551830 210261884 /nfs/dbraw/zinc/26/18/84/210261884.db2.gz QVLFRRSQGWWRLB-AWEZNQCLSA-N -1 3 397.500 3.592 40 10 GHCBHM COC(=O)C=c1[n-]n(-c2ccc(OC)cc2)c(=O)c1=C(C)NC1CCCCCC1 ZINC000017081715 570915992 /nfs/dbraw/zinc/91/59/92/570915992.db2.gz VGFVYMAGZXCLSN-QNGOZBTKSA-N -1 3 399.491 3.547 40 10 GHCBHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)c1ccc(N2CCC(C)CC2)cc1 ZINC000222836001 136205012 /nfs/dbraw/zinc/20/50/12/136205012.db2.gz YGCWZLXSAIRMER-CQSZACIVSA-N -1 3 377.510 3.567 40 10 GHCBHM CCOc1ccc(N=C(C)c2c(CC(=O)OC)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000112123370 528480909 /nfs/dbraw/zinc/48/09/09/528480909.db2.gz PUAGZKBNZWFEFN-QNGOZBTKSA-N -1 3 393.443 3.737 40 10 GHCBHM CCOc1ccc(NC(C)=c2c(=CC(=O)OC)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000112123370 528480914 /nfs/dbraw/zinc/48/09/14/528480914.db2.gz PUAGZKBNZWFEFN-QNGOZBTKSA-N -1 3 393.443 3.737 40 10 GHCBHM O=C([O-])C[C@@H]1CC[N@H+](Cc2ccccc2[O-])C[C@@H]1Cc1nc2cc(F)ccc2[nH]1 ZINC000514289615 560032345 /nfs/dbraw/zinc/03/23/45/560032345.db2.gz WSBFIOPZUANCBY-HOCLYGCPSA-N -1 3 397.450 3.563 40 10 biogenic,in-vitro GHCBHM O=C([O-])C[C@@H]1CC[N@@H+](Cc2ccccc2[O-])C[C@@H]1Cc1nc2cc(F)ccc2[nH]1 ZINC000514289615 560032347 /nfs/dbraw/zinc/03/23/47/560032347.db2.gz WSBFIOPZUANCBY-HOCLYGCPSA-N -1 3 397.450 3.563 40 10 biogenic,in-vitro GHCBHM CCc1ccc(N=C(C)c2c(CC(=O)OC)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000017077198 570916462 /nfs/dbraw/zinc/91/64/62/570916462.db2.gz JKFDZWGPGFMELC-QNGOZBTKSA-N -1 3 377.444 3.901 40 10 GHCBHM CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)S1 ZINC000408720018 526696193 /nfs/dbraw/zinc/69/61/93/526696193.db2.gz VSWZKJBDWRSGLJ-RIYZIHGNSA-N -1 3 391.246 3.816 40 10 GHCBHM CN(C)c1ccc(CN2CCCC[C@@H]2c2cc(=O)[n-]c(-c3cccnc3)n2)cc1 ZINC000019584975 210269799 /nfs/dbraw/zinc/26/97/99/210269799.db2.gz XDPVBOWTZLTYQH-OAQYLSRUSA-N -1 3 389.503 3.625 40 10 GHCBHM CC(=O)[N-]C1=NC(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3[N+](=O)[O-])o2)S1 ZINC000408761095 570470716 /nfs/dbraw/zinc/47/07/16/570470716.db2.gz HTGNTBUBDVUZAB-AUWJEWJLSA-N -1 3 391.792 3.615 40 10 GHCBHM CN(C)c1ccc(CN2CCCC[C@H]2c2cc(=O)[n-]c(-c3cccnc3)n2)cc1 ZINC000019584977 210271049 /nfs/dbraw/zinc/27/10/49/210271049.db2.gz XDPVBOWTZLTYQH-NRFANRHFSA-N -1 3 389.503 3.625 40 10 GHCBHM CCOc1cc(/C=C2/C(=O)N(C(=O)c3ccccc3)N=C2C)cc(Cl)c1[O-] ZINC000408937331 570687395 /nfs/dbraw/zinc/68/73/95/570687395.db2.gz IVAQAFSJZKBGCH-OQLLNIDSSA-N -1 3 384.819 3.886 40 10 GHCBHM COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(F)cc1 ZINC000112121755 533321198 /nfs/dbraw/zinc/32/11/98/533321198.db2.gz NKQLTZCDDHKLCI-UNOMPAQXSA-N -1 3 385.370 3.617 40 10 GHCBHM O=C(CCN1C(=O)/C(=C\c2ccccc2)SC1=S)Nc1ccccc1[O-] ZINC000001232283 212231005 /nfs/dbraw/zinc/23/10/05/212231005.db2.gz BQASERKPKJGDHW-FOWTUZBSSA-N -1 3 384.482 3.622 40 10 GHCBHM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc2c(c1)oc(=O)n2C ZINC000016160810 221358911 /nfs/dbraw/zinc/35/89/11/221358911.db2.gz RIFLVVAYDYKWCF-GDNBJRDFSA-N -1 3 382.807 3.503 40 10 GHCBHM COc1ccc(F)cc1S(=O)(=O)[N-]Cc1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000223713487 136206009 /nfs/dbraw/zinc/20/60/09/136206009.db2.gz BEGXZZSTWNTATL-OAHLLOKOSA-N -1 3 392.496 3.549 40 10 GHCBHM COC(=O)c1ccc(NCc2c(O)ccc([O-])c2Br)cc1Cl ZINC000001650376 212251710 /nfs/dbraw/zinc/25/17/10/212251710.db2.gz KTAXLDMUDOECBY-UHFFFAOYSA-N -1 3 386.629 3.912 40 10 GHCBHM COc1ccc(S(=O)(=O)[N-]Cc2ccc(N(C)C)cc2)c(Cl)c1Cl ZINC000113935699 570334974 /nfs/dbraw/zinc/33/49/74/570334974.db2.gz HBDZVIOLWRLSCZ-UHFFFAOYSA-N -1 3 389.304 3.547 40 10 GHCBHM CN(C)c1ccc(CN2CCCC[C@@H]2c2cc(=O)[n-]c(-c3ccccn3)n2)cc1 ZINC000019584971 571015321 /nfs/dbraw/zinc/01/53/21/571015321.db2.gz HNQBBBCRJWNNMK-OAQYLSRUSA-N -1 3 389.503 3.625 40 10 GHCBHM Cc1cc(=O)n2c(n1)NC(Nc1ccccc1)=N[C@@H]2c1c([O-])ccc2ccccc21 ZINC000007499337 570759924 /nfs/dbraw/zinc/75/99/24/570759924.db2.gz RREWOSFCBNTOGT-NRFANRHFSA-N -1 3 397.438 3.851 40 10 GHCBHM O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)Nc1ccccc1[O-] ZINC000005370767 570435257 /nfs/dbraw/zinc/43/52/57/570435257.db2.gz PQPOPGLFXJTUFX-NPDFUIFFSA-N -1 3 396.493 3.788 40 10 GHCBHM O=c1cc(C2CC[NH+](Cc3cc(Cl)ccc3[O-])CC2)nc(-c2ccccn2)[n-]1 ZINC000072392843 222249644 /nfs/dbraw/zinc/24/96/44/222249644.db2.gz ZOZNNZKJYUJZLQ-UHFFFAOYSA-N -1 3 396.878 3.983 40 10 GHCBHM Cc1cc(C=C2SC(=O)[N-]C2=O)c(C)n1-c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000408812614 231117442 /nfs/dbraw/zinc/11/74/42/231117442.db2.gz NMDTZWVXAOERNG-NSIKDUERSA-N -1 3 377.809 3.980 40 10 GHCBHM CN(C)c1ccc(CN2CCCC[C@H]2c2cc(=O)[n-]c(-c3ccccn3)n2)cc1 ZINC000019584973 571015307 /nfs/dbraw/zinc/01/53/07/571015307.db2.gz HNQBBBCRJWNNMK-NRFANRHFSA-N -1 3 389.503 3.625 40 10 GHCBHM COc1ccc(C[N@@H+]2CCC[C@@H](c3cc(=O)[n-]c(-c4cccs4)n3)C2)c([O-])c1 ZINC000019551828 571001646 /nfs/dbraw/zinc/00/16/46/571001646.db2.gz QVLFRRSQGWWRLB-CQSZACIVSA-N -1 3 397.500 3.592 40 10 GHCBHM COc1ccc(C[N@H+]2CCC[C@@H](c3cc(=O)[n-]c(-c4cccs4)n3)C2)c([O-])c1 ZINC000019551828 571001649 /nfs/dbraw/zinc/00/16/49/571001649.db2.gz QVLFRRSQGWWRLB-CQSZACIVSA-N -1 3 397.500 3.592 40 10 GHCBHM CCCN1C(=O)/C(=C/c2cc(Br)c([O-])c(OC)c2)SC1=S ZINC000208668291 856566157 /nfs/dbraw/zinc/56/61/57/856566157.db2.gz YBUMQXNKTVELNC-XFFZJAGNSA-N -1 3 388.308 3.775 40 10 GHCBHM CCCCCCOc1ccc(/C=C2/SC([N-]C(C)=O)=NC2=O)cc1OC ZINC000408539291 528146743 /nfs/dbraw/zinc/14/67/43/528146743.db2.gz GNKLBUIYTJIFTG-SFQUDFHCSA-N -1 3 376.478 3.761 40 10 GHCBHM Cc1ccc2[nH]c(C[C@H]3C[N@H+](Cc4ccccc4[O-])CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514288919 560033560 /nfs/dbraw/zinc/03/35/60/560033560.db2.gz LKSFCUNIADOOTK-WMZOPIPTSA-N -1 3 393.487 3.732 40 10 biogenic,in-vitro GHCBHM Cc1ccc2[nH]c(C[C@H]3C[N@@H+](Cc4ccccc4[O-])CC[C@H]3CC(=O)[O-])nc2c1 ZINC000514288919 560033562 /nfs/dbraw/zinc/03/35/62/560033562.db2.gz LKSFCUNIADOOTK-WMZOPIPTSA-N -1 3 393.487 3.732 40 10 biogenic,in-vitro GHCBHM Cc1ccc2nc(C[C@H]3C[N@H+](Cc4ccccc4[O-])CC[C@H]3CC(=O)[O-])[nH]c2c1 ZINC000514288919 560033564 /nfs/dbraw/zinc/03/35/64/560033564.db2.gz LKSFCUNIADOOTK-WMZOPIPTSA-N -1 3 393.487 3.732 40 10 biogenic,in-vitro GHCBHM Cc1ccc2nc(C[C@H]3C[N@@H+](Cc4ccccc4[O-])CC[C@H]3CC(=O)[O-])[nH]c2c1 ZINC000514288919 560033565 /nfs/dbraw/zinc/03/35/65/560033565.db2.gz LKSFCUNIADOOTK-WMZOPIPTSA-N -1 3 393.487 3.732 40 10 biogenic,in-vitro GHCBHM Cc1cc(=O)n2c(n1)NC(Nc1ccccc1)=N[C@H]2c1c([O-])ccc2ccccc21 ZINC000007499341 570759877 /nfs/dbraw/zinc/75/98/77/570759877.db2.gz RREWOSFCBNTOGT-OAQYLSRUSA-N -1 3 397.438 3.851 40 10 GHCBHM Cc1noc(C)c1S(=O)(=O)[N-][C@H](C)c1ccc(N2CCC[C@@H](C)C2)cc1 ZINC000223536444 136205758 /nfs/dbraw/zinc/20/57/58/136205758.db2.gz NIWUQLOTIJNECK-ZIAGYGMSSA-N -1 3 377.510 3.567 40 10 GHCBHM Cc1ccc(N=Nc2c([O-])c3ccccc3[nH]c2=O)c(S(=O)(=O)N(C)C)c1 ZINC000022913206 570334194 /nfs/dbraw/zinc/33/41/94/570334194.db2.gz OUECECSFOVBXOS-QZQOTICOSA-N -1 3 386.433 3.620 40 10 in-vitro GHCBHM COc1ccc(F)cc1S(=O)(=O)[N-]Cc1ccc(N2CCC[C@H](C)C2)cc1 ZINC000260572555 570920473 /nfs/dbraw/zinc/92/04/73/570920473.db2.gz BEGXZZSTWNTATL-HNNXBMFYSA-N -1 3 392.496 3.549 40 10 GHCBHM CCOc1cc(/C=C2\SC(=S)N(C[C@@H]3CCCO3)C2=O)cc(Cl)c1[O-] ZINC000409080746 528197967 /nfs/dbraw/zinc/19/79/67/528197967.db2.gz MOFHPRAMSDRERU-KSSSLANASA-N -1 3 399.921 3.825 40 10 GHCBHM CC(=Nc1ccc(Cn2cnnc2)cc1)c1c(C)[n-]n(-c2ccc(F)cc2)c1=O ZINC000108047045 527540198 /nfs/dbraw/zinc/54/01/98/527540198.db2.gz KJFDLQVPNFJCON-ZHZULCJRSA-N -1 3 390.422 3.574 40 10 GHCBHM O=[N+]([O-])c1ccc(-c2c(-c3ccc(O)c(O)c3[O-])n[nH]c2C(F)(F)F)cc1 ZINC000004994957 212146375 /nfs/dbraw/zinc/14/63/75/212146375.db2.gz SYXZFDGFXLDTIC-UHFFFAOYSA-N -1 3 381.266 3.788 40 10 GHCBHM COC(=O)Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C(C)=Nc1ccc(C)cc1 ZINC000112121190 533321536 /nfs/dbraw/zinc/32/15/36/533321536.db2.gz PBNLUZYJZGRDJB-ZHZULCJRSA-N -1 3 381.407 3.786 40 10 GHCBHM CCOc1cc(/C=C2/SC([N-]C(C)=O)=NC2=O)ccc1OCc1ccccc1 ZINC000032111737 570508742 /nfs/dbraw/zinc/50/87/42/570508742.db2.gz NYTJMGZZOWPXIW-XDHOZWIPSA-N -1 3 396.468 3.771 40 10 GHCBHM