smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301212 569790388 /nfs/dbraw/zinc/79/03/88/569790388.db2.gz QJPDWDBWLQLRDD-WNJSPFFUSA-N 1 2 457.621 3.377 40 30 JGEBLO CC(=NNC(N)=S)[C@@H](C[NH+]1CCOCC1)[C@@H](c1ccccc1)C1COc2ccccc2C1=O ZINC000104295633 569844906 /nfs/dbraw/zinc/84/49/06/569844906.db2.gz QSKCLVDZQVNOJR-NKVDDYJBSA-N 1 2 466.607 3.289 40 30 JGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@H]2c1cc(OCC)c(O)c([N+](=O)[O-])c1 ZINC000261361767 570167414 /nfs/dbraw/zinc/16/74/14/570167414.db2.gz ASNXAXIPPGSSAV-IBGZPJMESA-O 1 2 454.488 3.400 40 30 JGEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Br ZINC000408566392 570203753 /nfs/dbraw/zinc/20/37/53/570203753.db2.gz FOCHQLITHKOQBD-YEAIFNLESA-N 1 2 456.296 3.029 40 30 JGEBLO C#CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br ZINC000408566392 570203754 /nfs/dbraw/zinc/20/37/54/570203754.db2.gz FOCHQLITHKOQBD-YEAIFNLESA-N 1 2 456.296 3.029 40 30 JGEBLO COc1cc(OC)cc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CC[N@@H+](C)C4)n[nH]2)c1 ZINC000408582707 570207092 /nfs/dbraw/zinc/20/70/92/570207092.db2.gz PFSPAGHXGFKRTH-UHFFFAOYSA-N 1 2 470.580 3.141 40 30 JGEBLO COc1cc(OC)cc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CC[N@H+](C)C4)n[nH]2)c1 ZINC000408582707 570207093 /nfs/dbraw/zinc/20/70/93/570207093.db2.gz PFSPAGHXGFKRTH-UHFFFAOYSA-N 1 2 470.580 3.141 40 30 JGEBLO COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C#N)CC[N@@H+](C)C4)n2)c1 ZINC000408582707 570207094 /nfs/dbraw/zinc/20/70/94/570207094.db2.gz PFSPAGHXGFKRTH-UHFFFAOYSA-N 1 2 470.580 3.141 40 30 JGEBLO COc1cc(OC)cc(-c2n[nH]c(SCC(=O)Nc3sc4c(c3C#N)CC[N@H+](C)C4)n2)c1 ZINC000408582707 570207095 /nfs/dbraw/zinc/20/70/95/570207095.db2.gz PFSPAGHXGFKRTH-UHFFFAOYSA-N 1 2 470.580 3.141 40 30 JGEBLO O=C1C=CC(=[NH+]Nc2ccccc2)C=C1C=NNc1nc(N2CCOCC2)nc(N2CCOCC2)n1 ZINC000059392130 195398560 /nfs/dbraw/zinc/39/85/60/195398560.db2.gz QERITGNIPFDTHM-NXRMSKKUSA-N 1 2 489.540 3.112 40 30 JGEBLO CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCC[N@@H+]4Cc4cccc(C#N)c4)n3)ccn2)CC1 ZINC000049154932 519590569 /nfs/dbraw/zinc/59/05/69/519590569.db2.gz TZAPTFDSTTXJBF-QFIPXVFZSA-N 1 2 457.538 3.009 40 30 biogenic,in-vitro JGEBLO CC(=O)N1CCN(c2cc(-c3noc([C@@H]4CCC[N@H+]4Cc4cccc(C#N)c4)n3)ccn2)CC1 ZINC000049154932 519590574 /nfs/dbraw/zinc/59/05/74/519590574.db2.gz TZAPTFDSTTXJBF-QFIPXVFZSA-N 1 2 457.538 3.009 40 30 biogenic,in-vitro JGEBLO COc1ccc(/N=C2\SC(CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2CC[NH+](C)C)cc1 ZINC000102924285 536614824 /nfs/dbraw/zinc/61/48/24/536614824.db2.gz QRVMTNWLHBXLLC-COPMAWBXSA-N 1 2 471.539 3.125 40 30 JGEBLO COc1ccc(/N=C2\S[C@@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2CC[NH+](C)C)cc1 ZINC000102924285 536614831 /nfs/dbraw/zinc/61/48/31/536614831.db2.gz QRVMTNWLHBXLLC-COPMAWBXSA-N 1 2 471.539 3.125 40 30 JGEBLO COc1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c(OC)c1 ZINC000008926899 554824296 /nfs/dbraw/zinc/82/42/96/554824296.db2.gz YPNQAFMSBYLDAQ-DEOSSOPVSA-N 1 2 480.561 3.313 40 30 JGEBLO C[NH+](C)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101300035 569790231 /nfs/dbraw/zinc/79/02/31/569790231.db2.gz FLCSWXISKYBUEA-SJYAKKJOSA-N 1 2 464.012 3.250 40 30 JGEBLO CC(=NNC(N)=S)[C@H](C[NH+]1CCOCC1)[C@@H](c1ccccc1)C1COc2ccccc2C1=O ZINC000102940701 569829421 /nfs/dbraw/zinc/82/94/21/569829421.db2.gz QSKCLVDZQVNOJR-PASNAYQVSA-N 1 2 466.607 3.289 40 30 JGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@H]2c1cc(OCC)c(O)c([N+](=O)[O-])c1 ZINC000261361768 570167393 /nfs/dbraw/zinc/16/73/93/570167393.db2.gz ASNXAXIPPGSSAV-LJQANCHMSA-O 1 2 454.488 3.400 40 30 JGEBLO COc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(CC[NH+](C)C)C2=O)c([N+](=O)[O-])c1 ZINC000009490902 524523663 /nfs/dbraw/zinc/52/36/63/524523663.db2.gz KMNYRWOZILRZCI-VCGVYRDQSA-N 1 2 471.539 3.125 40 30 JGEBLO COc1ccc(NC(=O)C[C@H]2S/C(=N/c3ccccc3)N(CC[NH+](C)C)C2=O)c([N+](=O)[O-])c1 ZINC000009490902 524523671 /nfs/dbraw/zinc/52/36/71/524523671.db2.gz KMNYRWOZILRZCI-VCGVYRDQSA-N 1 2 471.539 3.125 40 30 JGEBLO C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=[NH+]/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000036550912 569776425 /nfs/dbraw/zinc/77/64/25/569776425.db2.gz KHHOUARHSDWEKJ-CUTGLFQFSA-N 1 2 494.632 3.365 40 30 JGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)cc1OC ZINC000261361878 570167355 /nfs/dbraw/zinc/16/73/55/570167355.db2.gz BIZLHKPYVNKGGS-JOCHJYFZSA-O 1 2 451.528 3.345 40 30 JGEBLO COc1ccc(/N=C2\SC(CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2CC[NH+](C)C)cc1 ZINC000102924289 536615236 /nfs/dbraw/zinc/61/52/36/536615236.db2.gz QRVMTNWLHBXLLC-MAVBTGMRSA-N 1 2 471.539 3.125 40 30 JGEBLO COc1ccc(/N=C2\S[C@H](CC(=O)Nc3cccc([N+](=O)[O-])c3)C(=O)N2CC[NH+](C)C)cc1 ZINC000102924289 536615245 /nfs/dbraw/zinc/61/52/45/536615245.db2.gz QRVMTNWLHBXLLC-MAVBTGMRSA-N 1 2 471.539 3.125 40 30 JGEBLO C[NH+](C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101300004 569790228 /nfs/dbraw/zinc/79/02/28/569790228.db2.gz ZDEHHWYEPWDTSY-YMYHBSLRSA-N 1 2 480.011 3.086 40 30 JGEBLO C[NH+](C)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101300040 569790242 /nfs/dbraw/zinc/79/02/42/569790242.db2.gz FLCSWXISKYBUEA-YMYHBSLRSA-N 1 2 464.012 3.250 40 30 JGEBLO C[NH+](C)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101300042 569790270 /nfs/dbraw/zinc/79/02/70/569790270.db2.gz CPOHNVIKXJRJGY-FZVFMAQTSA-N 1 2 464.012 3.250 40 30 JGEBLO CCOc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000008926741 554824047 /nfs/dbraw/zinc/82/40/47/554824047.db2.gz SJTIBOLTNSBJCY-DEOSSOPVSA-N 1 2 480.561 3.400 40 30 JGEBLO CCOc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000019972638 555574373 /nfs/dbraw/zinc/57/43/73/555574373.db2.gz SJTIBOLTNSBJCY-XMMPIXPASA-N 1 2 480.561 3.400 40 30 JGEBLO N#Cc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)N2CC[NH+](Cc3ccco3)CC2)cc1 ZINC000022931196 555984198 /nfs/dbraw/zinc/98/41/98/555984198.db2.gz NADVWIPZDGDTQM-DEOSSOPVSA-N 1 2 457.513 3.232 40 30 JGEBLO COc1ccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCC[NH+]3CCOCC3)C4)C2=O)cc1 ZINC000094156259 569721263 /nfs/dbraw/zinc/72/12/63/569721263.db2.gz DZKJXFBEADFEDH-UCQKPKSFSA-N 1 2 450.535 3.494 40 30 JGEBLO COc1cccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CC[N@@H+](C)C4)[nH]c(=O)c2C#N)c1 ZINC000036611441 569777457 /nfs/dbraw/zinc/77/74/57/569777457.db2.gz MAUUZRMIMLSCGS-UHFFFAOYSA-N 1 2 492.586 3.381 40 30 JGEBLO COc1cccc(-c2nc(SCC(=O)Nc3sc4c(c3C#N)CC[N@H+](C)C4)[nH]c(=O)c2C#N)c1 ZINC000036611441 569777458 /nfs/dbraw/zinc/77/74/58/569777458.db2.gz MAUUZRMIMLSCGS-UHFFFAOYSA-N 1 2 492.586 3.381 40 30 JGEBLO C[C@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCCn4cc[nH+]c4)o3)cc2)C1 ZINC000036627907 569778878 /nfs/dbraw/zinc/77/88/78/569778878.db2.gz XVKGJERQWUCXAU-KRWDZBQOSA-N 1 2 454.556 3.333 40 30 JGEBLO C[NH+](C)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101300054 569790276 /nfs/dbraw/zinc/79/02/76/569790276.db2.gz CPOHNVIKXJRJGY-YMYHBSLRSA-N 1 2 464.012 3.250 40 30 JGEBLO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301532 569790413 /nfs/dbraw/zinc/79/04/13/569790413.db2.gz BUFPGMWDIAWMST-PBZJMDLASA-N 1 2 487.647 3.386 40 30 JGEBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000261362179 570167586 /nfs/dbraw/zinc/16/75/86/570167586.db2.gz HCRLFECERYPWOX-LJQANCHMSA-O 1 2 457.333 3.090 40 30 JGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000261363466 570168109 /nfs/dbraw/zinc/16/81/09/570168109.db2.gz SMNKLIPCJCTXPN-FQEVSTJZSA-O 1 2 469.344 3.256 40 30 JGEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Br ZINC000408566388 570203755 /nfs/dbraw/zinc/20/37/55/570203755.db2.gz FOCHQLITHKOQBD-FSODHHQYSA-N 1 2 456.296 3.029 40 30 JGEBLO C#CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Br ZINC000408566388 570203756 /nfs/dbraw/zinc/20/37/56/570203756.db2.gz FOCHQLITHKOQBD-FSODHHQYSA-N 1 2 456.296 3.029 40 30 JGEBLO C#CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408567665 570204134 /nfs/dbraw/zinc/20/41/34/570204134.db2.gz HCENIYDQHAQLEM-JYRDAUFZSA-N 1 2 486.322 3.038 40 30 JGEBLO O=[N+]([O-])c1cc(/C=N/NC(=S)NCC[NH+]2CCOCC2)ccc1Oc1ccccc1Cl ZINC000020823738 527324482 /nfs/dbraw/zinc/32/44/82/527324482.db2.gz LNMZGGITEYUSAN-OEAKJJBVSA-N 1 2 463.947 3.171 40 30 JGEBLO COc1ccc(Cc2cc(C(F)(F)F)c(C#N)c(SCC(=O)N3CC[NH+](C)CC3)n2)cc1OC ZINC000020528752 555793239 /nfs/dbraw/zinc/79/32/39/555793239.db2.gz INJQMQHMFDZLCT-UHFFFAOYSA-N 1 2 494.539 3.446 40 30 JGEBLO CCN(CC)c1ccc(/C=[NH+]/NC(=S)Nc2cc(S(=O)(=O)N(C)C)ccc2C)c(O)c1 ZINC000012555800 556041729 /nfs/dbraw/zinc/04/17/29/556041729.db2.gz NSNRSXQUYFOVAF-HYARGMPZSA-N 1 2 463.629 3.118 40 30 JGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301281 569790378 /nfs/dbraw/zinc/79/03/78/569790378.db2.gz VADSGZHIHURCBI-WNJSPFFUSA-N 1 2 473.620 3.213 40 30 JGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301291 569790423 /nfs/dbraw/zinc/79/04/23/569790423.db2.gz VADSGZHIHURCBI-QPBJCBRQSA-N 1 2 473.620 3.213 40 30 JGEBLO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000118921702 569863605 /nfs/dbraw/zinc/86/36/05/569863605.db2.gz KHHOUARHSDWEKJ-YUWOQKEESA-N 1 2 494.632 3.365 40 30 JGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1cc(OC)ccc1OC ZINC000261365742 570169208 /nfs/dbraw/zinc/16/92/08/570169208.db2.gz UZQVCTNPEJPBNP-QFIPXVFZSA-O 1 2 451.528 3.345 40 30 JGEBLO COc1ccccc1[C@@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000008926740 554824033 /nfs/dbraw/zinc/82/40/33/554824033.db2.gz HTGHXARVOTZRQZ-HSZRJFAPSA-N 1 2 450.535 3.304 40 30 JGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)c(OC)c1 ZINC000261365020 570168897 /nfs/dbraw/zinc/16/88/97/570168897.db2.gz PKVGROQXSDDZAO-QFIPXVFZSA-O 1 2 451.528 3.345 40 30 JGEBLO COC(=O)[C@]12C[N@H+](Cc3ccccc3)C[C@](C#N)(C(=S)NC1=O)[C@@H]2c1ccc(Cl)cc1 ZINC000020624450 524020543 /nfs/dbraw/zinc/02/05/43/524020543.db2.gz MEYFXNMFPWKJOQ-TZYHBYERSA-N 1 2 453.951 3.066 40 30 JGEBLO COC(=O)[C@]12C[N@@H+](Cc3ccccc3)C[C@](C#N)(C(=S)NC1=O)[C@@H]2c1ccc(Cl)cc1 ZINC000020624450 524020545 /nfs/dbraw/zinc/02/05/45/524020545.db2.gz MEYFXNMFPWKJOQ-TZYHBYERSA-N 1 2 453.951 3.066 40 30 JGEBLO Cc1ccc([C@@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020309327 555766162 /nfs/dbraw/zinc/76/61/62/555766162.db2.gz VOHXPHRGSWYOBF-HSZRJFAPSA-N 1 2 450.535 3.310 40 30 JGEBLO CCC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022931191 555984109 /nfs/dbraw/zinc/98/41/09/555984109.db2.gz SAEZEAAUKBLMMT-XMMPIXPASA-N 1 2 473.581 3.326 40 30 JGEBLO C[NH+](C)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101300039 569790280 /nfs/dbraw/zinc/79/02/80/569790280.db2.gz FLCSWXISKYBUEA-RRQHQGNBSA-N 1 2 464.012 3.250 40 30 JGEBLO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301236 569790399 /nfs/dbraw/zinc/79/03/99/569790399.db2.gz HIHXQSFDBAJMMG-LYZDYTFKSA-N 1 2 487.647 3.386 40 30 JGEBLO C=CCSc1nnc(NC(=O)CSc2nnc(N[NH+]=C(C)c3ccc(N)cc3)[nH]2)s1 ZINC000138154171 569865755 /nfs/dbraw/zinc/86/57/55/569865755.db2.gz GNFQOGYBGMZBHI-UFFVCSGVSA-N 1 2 461.602 3.083 40 30 JGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@H]2c1cc2c(c(OC)c1)OCO2 ZINC000261365635 570169179 /nfs/dbraw/zinc/16/91/79/570169179.db2.gz UIZQDYWQRACTHZ-HSZRJFAPSA-O 1 2 479.538 3.456 40 30 JGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(=O)CC)[C@@H]2c1cc2c(c(OC)c1)OCO2 ZINC000261365636 570169267 /nfs/dbraw/zinc/16/92/67/570169267.db2.gz UIZQDYWQRACTHZ-QHCPKHFHSA-O 1 2 479.538 3.456 40 30 JGEBLO C#CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@]2([NH2+][C@H]1C)C(=O)Nc1ccccc12 ZINC000408565527 570203359 /nfs/dbraw/zinc/20/33/59/570203359.db2.gz CECVZVFIZKOVOE-FSODHHQYSA-N 1 2 456.296 3.029 40 30 JGEBLO C=CCn1c(=S)n(CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc1-c1cccnc1 ZINC000020528688 519166499 /nfs/dbraw/zinc/16/64/99/519166499.db2.gz HMGWGIVMYJGKOT-UHFFFAOYSA-N 1 2 450.568 3.166 40 30 JGEBLO Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(C[C@H](O)[NH+]2CCOCC2)cc1 ZINC000032099458 556415934 /nfs/dbraw/zinc/41/59/34/556415934.db2.gz DMMPZNUAPGTSCK-BATDETSNSA-N 1 2 455.518 3.317 40 30 JGEBLO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301239 569790407 /nfs/dbraw/zinc/79/04/07/569790407.db2.gz HIHXQSFDBAJMMG-ORQAUUSJSA-N 1 2 487.647 3.386 40 30 JGEBLO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301528 569790421 /nfs/dbraw/zinc/79/04/21/569790421.db2.gz BUFPGMWDIAWMST-MQKPDVAZSA-N 1 2 487.647 3.386 40 30 JGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301296 569790425 /nfs/dbraw/zinc/79/04/25/569790425.db2.gz VADSGZHIHURCBI-DGACYOFESA-N 1 2 473.620 3.213 40 30 JGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)c(OC)c1OC ZINC000261361971 570167382 /nfs/dbraw/zinc/16/73/82/570167382.db2.gz BLVKYBCXYIPIFY-QHCPKHFHSA-O 1 2 481.554 3.354 40 30 JGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@@H]2c1ccc(OC)cc1OC ZINC000261361879 570167429 /nfs/dbraw/zinc/16/74/29/570167429.db2.gz BIZLHKPYVNKGGS-QFIPXVFZSA-O 1 2 451.528 3.345 40 30 JGEBLO C#CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@@]2([NH2+][C@H]1C)C(=O)Nc1ccccc12 ZINC000408565529 570203347 /nfs/dbraw/zinc/20/33/47/570203347.db2.gz CECVZVFIZKOVOE-JDPKWCEZSA-N 1 2 456.296 3.029 40 30 JGEBLO C#CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408567663 570204113 /nfs/dbraw/zinc/20/41/13/570204113.db2.gz HCENIYDQHAQLEM-ITVLPCRDSA-N 1 2 486.322 3.038 40 30 JGEBLO COc1ccc(NC(=O)CC2S/C(=N/c3ccccc3)N(CC[NH+](C)C)C2=O)c([N+](=O)[O-])c1 ZINC000009490901 524520733 /nfs/dbraw/zinc/52/07/33/524520733.db2.gz KMNYRWOZILRZCI-CWJYSFMFSA-N 1 2 471.539 3.125 40 30 JGEBLO COc1ccc(NC(=O)C[C@@H]2S/C(=N/c3ccccc3)N(CC[NH+](C)C)C2=O)c([N+](=O)[O-])c1 ZINC000009490901 524520749 /nfs/dbraw/zinc/52/07/49/524520749.db2.gz KMNYRWOZILRZCI-CWJYSFMFSA-N 1 2 471.539 3.125 40 30 JGEBLO COC(=O)c1ccc(/C=C2\S/C(=N\c3ccc(OC)cc3)N(CC[NH+]3CCOCC3)C2=O)cc1 ZINC000102925150 536604487 /nfs/dbraw/zinc/60/44/87/536604487.db2.gz QLVJLUIZIYZAJV-AUERHCTOSA-N 1 2 481.574 3.418 40 30 JGEBLO COc1cc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000008926900 554824218 /nfs/dbraw/zinc/82/42/18/554824218.db2.gz QRUQAGKIQBTHDS-HSZRJFAPSA-N 1 2 466.534 3.010 40 30 JGEBLO COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000013451960 555400971 /nfs/dbraw/zinc/40/09/71/555400971.db2.gz YZDJTORJSMQTQU-QHCPKHFHSA-N 1 2 478.545 3.082 40 30 JGEBLO C[NH+](C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101299988 569790256 /nfs/dbraw/zinc/79/02/56/569790256.db2.gz ZDEHHWYEPWDTSY-FZVFMAQTSA-N 1 2 480.011 3.086 40 30 JGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Br)cc21 ZINC000261363467 570168099 /nfs/dbraw/zinc/16/80/99/570168099.db2.gz SMNKLIPCJCTXPN-HXUWFJFHSA-O 1 2 469.344 3.256 40 30 JGEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Br ZINC000408566391 570203743 /nfs/dbraw/zinc/20/37/43/570203743.db2.gz FOCHQLITHKOQBD-JDPKWCEZSA-N 1 2 456.296 3.029 40 30 JGEBLO C#CCOc1ccc([C@@H]2[C@H](C)[NH2+][C@@]3(C(=O)Nc4ccccc43)[C@H]2[N+](=O)[O-])cc1Br ZINC000408566391 570203745 /nfs/dbraw/zinc/20/37/45/570203745.db2.gz FOCHQLITHKOQBD-JDPKWCEZSA-N 1 2 456.296 3.029 40 30 JGEBLO COc1cc([C@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)ccc1O ZINC000008926901 554824342 /nfs/dbraw/zinc/82/43/42/554824342.db2.gz QRUQAGKIQBTHDS-QHCPKHFHSA-N 1 2 466.534 3.010 40 30 JGEBLO Cc1ccc([C@H]2C(C(=O)c3cc(C)ccc3O)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000020309324 555766150 /nfs/dbraw/zinc/76/61/50/555766150.db2.gz VOHXPHRGSWYOBF-QHCPKHFHSA-N 1 2 450.535 3.310 40 30 JGEBLO CCC(C)(C)n1nnnc1[C@H](c1cccc(C#N)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000022931188 555984208 /nfs/dbraw/zinc/98/42/08/555984208.db2.gz SAEZEAAUKBLMMT-DEOSSOPVSA-N 1 2 473.581 3.326 40 30 JGEBLO Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(C[C@@H](O)[NH+]2CCOCC2)cc1 ZINC000032099456 556415948 /nfs/dbraw/zinc/41/59/48/556415948.db2.gz DMMPZNUAPGTSCK-SWOYFSSUSA-N 1 2 455.518 3.317 40 30 JGEBLO C[NH+](C)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101300046 569790278 /nfs/dbraw/zinc/79/02/78/569790278.db2.gz CPOHNVIKXJRJGY-SJYAKKJOSA-N 1 2 464.012 3.250 40 30 JGEBLO CC[NH+](CC)c1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301286 569790364 /nfs/dbraw/zinc/79/03/64/569790364.db2.gz VADSGZHIHURCBI-KDAGDKNYSA-N 1 2 473.620 3.213 40 30 JGEBLO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301539 569790437 /nfs/dbraw/zinc/79/04/37/569790437.db2.gz BUFPGMWDIAWMST-FGPRKXIKSA-N 1 2 487.647 3.386 40 30 JGEBLO CC(=NNC(N)=S)[C@H](C[NH+]1CCOCC1)[C@@H](c1ccccc1)C1COc2ccccc2C1=O ZINC000104295640 569844901 /nfs/dbraw/zinc/84/49/01/569844901.db2.gz QSKCLVDZQVNOJR-BWYYGQEYSA-N 1 2 466.607 3.289 40 30 JGEBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Br)cc21 ZINC000261362177 570167520 /nfs/dbraw/zinc/16/75/20/570167520.db2.gz HCRLFECERYPWOX-IBGZPJMESA-O 1 2 457.333 3.090 40 30 JGEBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@@]21C(=O)Nc2ccc(F)cc21 ZINC000261366028 570169391 /nfs/dbraw/zinc/16/93/91/570169391.db2.gz XAAQYCWKKNWLMS-LJQANCHMSA-O 1 2 475.323 3.229 40 30 JGEBLO C#CCOc1ccc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Br ZINC000408566396 570203692 /nfs/dbraw/zinc/20/36/92/570203692.db2.gz FOCHQLITHKOQBD-ZHUQFMPJSA-N 1 2 456.296 3.029 40 30 JGEBLO C#CCOc1ccc([C@H]2[C@@H]([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1Br ZINC000408566396 570203694 /nfs/dbraw/zinc/20/36/94/570203694.db2.gz FOCHQLITHKOQBD-ZHUQFMPJSA-N 1 2 456.296 3.029 40 30 JGEBLO C#CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408567668 570204119 /nfs/dbraw/zinc/20/41/19/570204119.db2.gz HCENIYDQHAQLEM-QJVOSDODSA-N 1 2 486.322 3.038 40 30 JGEBLO N#Cc1ccc(C(=O)N2C[C@H]3C[C@@H](C2)Cn2c3ccc(-c3ccccc3C[NH+]3CCOCC3)c2=O)cc1 ZINC000020503611 526594419 /nfs/dbraw/zinc/59/44/19/526594419.db2.gz GRJUGVDVXNHSFT-WIOPSUGQSA-N 1 2 494.595 3.479 40 30 biogenic,in-vitro JGEBLO C[C@@H]1CCCN(S(=O)(=O)c2ccc(-c3nc(C#N)c(NCCCn4cc[nH+]c4)o3)cc2)C1 ZINC000036627904 569778893 /nfs/dbraw/zinc/77/88/93/569778893.db2.gz XVKGJERQWUCXAU-QGZVFWFLSA-N 1 2 454.556 3.333 40 30 JGEBLO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301228 569790341 /nfs/dbraw/zinc/79/03/41/569790341.db2.gz HIHXQSFDBAJMMG-WGAFTOFOSA-N 1 2 487.647 3.386 40 30 JGEBLO C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34/C=[NH+]/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000118921700 569863587 /nfs/dbraw/zinc/86/35/87/569863587.db2.gz KHHOUARHSDWEKJ-IKWAAKMZSA-N 1 2 494.632 3.365 40 30 JGEBLO CCSc1n[n+]2c(c(=O)[nH]1)-c1cc(Br)ccc1N[C@]21C(=O)Nc2ccc(F)cc21 ZINC000261366027 570169427 /nfs/dbraw/zinc/16/94/27/570169427.db2.gz XAAQYCWKKNWLMS-IBGZPJMESA-O 1 2 475.323 3.229 40 30 JGEBLO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@H]2c2ccc(N(C)C)cc2)cc1 ZINC000008816188 554697780 /nfs/dbraw/zinc/69/77/80/554697780.db2.gz TUJKKDMJDZOFHU-DEOSSOPVSA-N 1 2 463.578 3.362 40 30 JGEBLO COc1ccccc1[C@H]1C(C(=O)c2ccc(C)cc2)=C(O)C(=O)N1CCC[NH+]1CCOCC1 ZINC000008926897 554824366 /nfs/dbraw/zinc/82/43/66/554824366.db2.gz HTGHXARVOTZRQZ-QHCPKHFHSA-N 1 2 450.535 3.304 40 30 JGEBLO O=C1Nc2cc([N+](=O)[O-])ccc2NC1=C([NH2+]Nc1ccccc1)[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000034871876 569668481 /nfs/dbraw/zinc/66/84/81/569668481.db2.gz RKTAPZMROCFGAE-UKFDWKQASA-N 1 2 462.422 3.437 40 30 JGEBLO CN(Cc1ccccc1)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCC[NH+]3CCOCC3)o2)cc1 ZINC000036628097 569778996 /nfs/dbraw/zinc/77/89/96/569778996.db2.gz BXWFHNBZOWJGSC-UHFFFAOYSA-N 1 2 495.605 3.168 40 30 JGEBLO C[NH+](C)c1ccc(N2C(=NC(=O)Cc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101300031 569790225 /nfs/dbraw/zinc/79/02/25/569790225.db2.gz FLCSWXISKYBUEA-FZVFMAQTSA-N 1 2 464.012 3.250 40 30 JGEBLO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301220 569790332 /nfs/dbraw/zinc/79/03/32/569790332.db2.gz QJPDWDBWLQLRDD-QPBJCBRQSA-N 1 2 457.621 3.377 40 30 JGEBLO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3OC)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101301535 569790397 /nfs/dbraw/zinc/79/03/97/569790397.db2.gz BUFPGMWDIAWMST-OLNGELQWSA-N 1 2 487.647 3.386 40 30 JGEBLO C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=[NH+]/Cc3ccncc3)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1 ZINC000118921699 569863628 /nfs/dbraw/zinc/86/36/28/569863628.db2.gz KHHOUARHSDWEKJ-DDPGTWOTSA-N 1 2 494.632 3.365 40 30 JGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)c(OC)c1 ZINC000261365019 570168949 /nfs/dbraw/zinc/16/89/49/570168949.db2.gz PKVGROQXSDDZAO-JOCHJYFZSA-O 1 2 451.528 3.345 40 30 JGEBLO Cc1ccc(C(=O)C2=C(O)C(=O)N(CCC[NH+]3CCOCC3)[C@@H]2c2ccc(N(C)C)cc2)cc1 ZINC000008816187 554697859 /nfs/dbraw/zinc/69/78/59/554697859.db2.gz TUJKKDMJDZOFHU-XMMPIXPASA-N 1 2 463.578 3.362 40 30 JGEBLO N#Cc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)N2CC[NH+](Cc3ccco3)CC2)cc1 ZINC000022931198 555984173 /nfs/dbraw/zinc/98/41/73/555984173.db2.gz NADVWIPZDGDTQM-XMMPIXPASA-N 1 2 457.513 3.232 40 30 JGEBLO C[NH+](C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101299998 569790191 /nfs/dbraw/zinc/79/01/91/569790191.db2.gz ZDEHHWYEPWDTSY-RRQHQGNBSA-N 1 2 480.011 3.086 40 30 JGEBLO C[NH+](C)c1ccc(N2C(=NC(=O)Cc3ccccc3Cl)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1 ZINC000101300050 569790236 /nfs/dbraw/zinc/79/02/36/569790236.db2.gz CPOHNVIKXJRJGY-RRQHQGNBSA-N 1 2 464.012 3.250 40 30 JGEBLO C[NH+](C)c1ccc(N2/C(=N\C(=O)COc3ccc(Cl)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101299994 569790250 /nfs/dbraw/zinc/79/02/50/569790250.db2.gz ZDEHHWYEPWDTSY-SJYAKKJOSA-N 1 2 480.011 3.086 40 30 JGEBLO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301225 569790405 /nfs/dbraw/zinc/79/04/05/569790405.db2.gz QJPDWDBWLQLRDD-DGACYOFESA-N 1 2 457.621 3.377 40 30 JGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1cc(OC)ccc1OC ZINC000261365741 570169256 /nfs/dbraw/zinc/16/92/56/570169256.db2.gz UZQVCTNPEJPBNP-JOCHJYFZSA-O 1 2 451.528 3.345 40 30 JGEBLO C#CCOc1c(Br)cc([C@H]2C([N+](=O)[O-])[C@]3([NH2+][C@H]2C)C(=O)Nc2ccccc23)cc1OC ZINC000408567656 570204152 /nfs/dbraw/zinc/20/41/52/570204152.db2.gz HCENIYDQHAQLEM-BPAHWYKVSA-N 1 2 486.322 3.038 40 30 JGEBLO O=C1Nc2cc([N+](=O)[O-])ccc2NC1=C([NH2+]Nc1ccccc1)[C@H](O)c1cccc([N+](=O)[O-])c1 ZINC000017215325 527087588 /nfs/dbraw/zinc/08/75/88/527087588.db2.gz RKTAPZMROCFGAE-FSTCLIKMSA-N 1 2 462.422 3.437 40 30 JGEBLO COc1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)c(OC)c1 ZINC000008926898 554824287 /nfs/dbraw/zinc/82/42/87/554824287.db2.gz YPNQAFMSBYLDAQ-XMMPIXPASA-N 1 2 480.561 3.313 40 30 JGEBLO COc1cccc(/C=C2\Oc3c(cc4c(c3C)OCN(CCC[NH+]3CCOCC3)C4)C2=O)c1 ZINC000032502141 556437339 /nfs/dbraw/zinc/43/73/39/556437339.db2.gz VMOXZVJFPUIOSC-UCQKPKSFSA-N 1 2 450.535 3.494 40 30 JGEBLO CC(=NNC(N)=S)[C@@H](C[NH+]1CCOCC1)[C@@H](c1ccccc1)C1COc2ccccc2C1=O ZINC000102940697 569829474 /nfs/dbraw/zinc/82/94/74/569829474.db2.gz QSKCLVDZQVNOJR-SARMBYLRSA-N 1 2 466.607 3.289 40 30 JGEBLO C=CCSc1n[n+]2c(c(=O)[nH]1)-c1ccccc1N(C(C)=O)[C@H]2c1ccc(OC)c(OC)c1OC ZINC000261361970 570167452 /nfs/dbraw/zinc/16/74/52/570167452.db2.gz BLVKYBCXYIPIFY-HSZRJFAPSA-O 1 2 481.554 3.354 40 30 JGEBLO COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(C)cc3)=C(O)C(=O)N2CCC[NH+]2CCOCC2)cc1 ZINC000013451965 555400983 /nfs/dbraw/zinc/40/09/83/555400983.db2.gz YZDJTORJSMQTQU-HSZRJFAPSA-N 1 2 478.545 3.082 40 30 JGEBLO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccc(OC)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301234 569790435 /nfs/dbraw/zinc/79/04/35/569790435.db2.gz HIHXQSFDBAJMMG-BEXULBFXSA-N 1 2 487.647 3.386 40 30 JGEBLO CC[NH+](CC)c1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1 ZINC000101301217 569790439 /nfs/dbraw/zinc/79/04/39/569790439.db2.gz QJPDWDBWLQLRDD-KDAGDKNYSA-N 1 2 457.621 3.377 40 30 JGEBLO C#CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@]2([NH2+][C@H]1C)C(=O)Nc1ccccc12 ZINC000408565530 570203377 /nfs/dbraw/zinc/20/33/77/570203377.db2.gz CECVZVFIZKOVOE-YEAIFNLESA-N 1 2 456.296 3.029 40 30 JGEBLO C#CCOc1ccc(Br)cc1[C@H]1C([N+](=O)[O-])[C@@]2([NH2+][C@H]1C)C(=O)Nc1ccccc12 ZINC000408565531 570203380 /nfs/dbraw/zinc/20/33/80/570203380.db2.gz CECVZVFIZKOVOE-ZHUQFMPJSA-N 1 2 456.296 3.029 40 30 JGEBLO