smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COCc1nn2c(nnc(C(=O)N3CC[NH+](C)CC3)c2C)c1-c1cccc(Cl)c1 ZINC000040385228 523248243 /nfs/dbraw/zinc/24/82/43/523248243.db2.gz PJUQPKGVPDKCRA-UHFFFAOYSA-N 1 2 414.897 2.287 40 0 HEABLO COC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2[N@@H+]1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000032916329 523987388 /nfs/dbraw/zinc/98/73/88/523987388.db2.gz KAURHAOEXALGTQ-XKGZKEIXSA-N 1 2 403.498 2.280 40 0 HEABLO COC(=O)[C@H]1C[C@@H]2CCCC[C@@H]2[N@H+]1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000032916329 523987395 /nfs/dbraw/zinc/98/73/95/523987395.db2.gz KAURHAOEXALGTQ-XKGZKEIXSA-N 1 2 403.498 2.280 40 0 HEABLO Cc1cc(C)c(S(=O)(=O)N2CCC[C@H](C(=O)NCCCn3cc[nH+]c3)C2)c(C)c1 ZINC000408596987 557516463 /nfs/dbraw/zinc/51/64/63/557516463.db2.gz VMKHEFBYRNNNFS-IBGZPJMESA-N 1 2 418.563 2.416 40 0 HEABLO COc1ccc(S(=O)(=O)N2CCC(C)CC2)cc1C(=O)NCCCn1cc[nH+]c1 ZINC000408701598 557724439 /nfs/dbraw/zinc/72/44/39/557724439.db2.gz AUGQWACURMZBKO-UHFFFAOYSA-N 1 2 420.535 2.132 40 0 HEABLO C/C=C/CN1[NH+]=C(C)[C@@H](C)n2c3c(nc21)n(C)c(=O)n(Cc1ccccc1F)c3=O ZINC000010364063 557861595 /nfs/dbraw/zinc/86/15/95/557861595.db2.gz PCXIDPPVEVPSMJ-VBROQKIQSA-N 1 2 410.453 2.417 40 0 HEABLO CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1cccc(F)c1 ZINC000020105556 558333327 /nfs/dbraw/zinc/33/33/27/558333327.db2.gz WIQBDWCUHINMBF-UHFFFAOYSA-N 1 2 402.451 2.094 40 0 HEABLO CCOC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000020150418 558340557 /nfs/dbraw/zinc/34/05/57/558340557.db2.gz DGAIGWIEGQQYBQ-AZXNSQLWSA-N 1 2 422.481 2.121 40 0 HEABLO Cc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)C[C@@H](c1cc(F)cc(F)c1)C2 ZINC000020478100 558374734 /nfs/dbraw/zinc/37/47/34/558374734.db2.gz CUHDQUYREQLXLO-HNNXBMFYSA-N 1 2 402.445 2.090 40 0 HEABLO COc1ccc(-c2c(C)nn3c2ncc(C(=O)N2CC[NH+](C)CC2)c3C)cc1OC ZINC000038829665 558816253 /nfs/dbraw/zinc/81/62/53/558816253.db2.gz WKENAJAMEKMEJA-UHFFFAOYSA-N 1 2 409.490 2.418 40 0 HEABLO CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCc2ccccc2-n2cc[nH+]c2)cc1 ZINC000044902843 558836049 /nfs/dbraw/zinc/83/60/49/558836049.db2.gz KHAJXXZVFTWUBO-UHFFFAOYSA-N 1 2 413.503 2.045 40 0 HEABLO Cc1nc(C)n(C[C@H](C)C(=O)N2CCN([C@H](c3[nH+]ccn3C)c3ccccc3)CC2)n1 ZINC000019285871 558860224 /nfs/dbraw/zinc/86/02/24/558860224.db2.gz WBESCWNEKYMOQG-UWJYYQICSA-N 1 2 421.549 2.198 40 0 HEABLO O=C([C@H](c1ccc(Cl)cc1)N1CCOCC1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000019401766 558883654 /nfs/dbraw/zinc/88/36/54/558883654.db2.gz XAPVUMLQEIGDKB-NRFANRHFSA-N 1 2 414.937 2.453 40 0 HEABLO C[C@H](C(=O)NCCCn1cc[nH+]c1)N1CC[C@]2(CC(=O)c3ccccc3O2)CCC1=O ZINC000072327621 558934027 /nfs/dbraw/zinc/93/40/27/558934027.db2.gz UDOIYBFPDJIONK-HXOBKFHXSA-N 1 2 424.501 2.195 40 0 HEABLO COc1cc(C[N@@H+]2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)cc(OC)c1 ZINC000072347265 558944202 /nfs/dbraw/zinc/94/42/02/558944202.db2.gz ZEVRSMQUTLAZQO-HUUCEWRRSA-N 1 2 414.506 2.371 40 0 HEABLO COc1cc(C[N@H+]2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)cc(OC)c1 ZINC000072347265 558944203 /nfs/dbraw/zinc/94/42/03/558944203.db2.gz ZEVRSMQUTLAZQO-HUUCEWRRSA-N 1 2 414.506 2.371 40 0 HEABLO Cc1nnnn1-c1cccc(C(=O)NC[C@H](c2ccc(C)cc2)[NH+]2CCOCC2)c1 ZINC000019662356 558953392 /nfs/dbraw/zinc/95/33/92/558953392.db2.gz SSMHOZWYEFILID-OAQYLSRUSA-N 1 2 406.490 2.082 40 0 HEABLO COCCN1CC=CC[C@@H](C2CC[NH+](CC(=O)Nc3ccnn3C(C)C)CC2)C1=O ZINC000019698520 558966222 /nfs/dbraw/zinc/96/62/22/558966222.db2.gz YNFDEPZPRNMIGB-IBGZPJMESA-N 1 2 417.554 2.166 40 0 HEABLO O=C(C[N@@H+]1CCCC[C@H]1c1ncccc1C(=O)NCc1ccccc1)N1CCNC1=O ZINC000019699037 558966587 /nfs/dbraw/zinc/96/65/87/558966587.db2.gz QJSVTPKSLPTVOA-IBGZPJMESA-N 1 2 421.501 2.090 40 0 HEABLO O=C(C[N@H+]1CCCC[C@H]1c1ncccc1C(=O)NCc1ccccc1)N1CCNC1=O ZINC000019699037 558966590 /nfs/dbraw/zinc/96/65/90/558966590.db2.gz QJSVTPKSLPTVOA-IBGZPJMESA-N 1 2 421.501 2.090 40 0 HEABLO CNc1nc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1C[N@H+](C)CC2 ZINC000019710594 558972623 /nfs/dbraw/zinc/97/26/23/558972623.db2.gz IVXFAYHFVWJAPY-OAHLLOKOSA-N 1 2 401.536 2.075 40 0 HEABLO CNc1nc([C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1C[N@@H+](C)CC2 ZINC000019710594 558972626 /nfs/dbraw/zinc/97/26/26/558972626.db2.gz IVXFAYHFVWJAPY-OAHLLOKOSA-N 1 2 401.536 2.075 40 0 HEABLO CS(=O)(=O)CCN1C(=O)CC[C@]12CCC[N@H+](Cc1cc(F)ccc1F)CC2 ZINC000585100254 559023798 /nfs/dbraw/zinc/02/37/98/559023798.db2.gz IZRNVHJOALSREJ-IBGZPJMESA-N 1 2 400.491 2.357 40 0 HEABLO CS(=O)(=O)CCN1C(=O)CC[C@]12CCC[N@@H+](Cc1cc(F)ccc1F)CC2 ZINC000585100254 559023800 /nfs/dbraw/zinc/02/38/00/559023800.db2.gz IZRNVHJOALSREJ-IBGZPJMESA-N 1 2 400.491 2.357 40 0 HEABLO Cc1nc2nnc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3c2n1C1CCCC1 ZINC000096146615 559098014 /nfs/dbraw/zinc/09/80/14/559098014.db2.gz YMYFRLFWGWAVPH-UHFFFAOYSA-N 1 2 408.506 2.465 40 0 HEABLO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CC(=O)N(c3ccc4c(c3)OCO4)C1=O)CC2 ZINC000102332242 559150036 /nfs/dbraw/zinc/15/00/36/559150036.db2.gz CRBGNKHOCCAQKF-MRXNPFEDSA-N 1 2 410.426 2.123 40 0 HEABLO COc1cc2c(cc1OC)C[N@H+]([C@@H]1CC(=O)N(c3ccc4c(c3)OCO4)C1=O)CC2 ZINC000102332242 559150038 /nfs/dbraw/zinc/15/00/38/559150038.db2.gz CRBGNKHOCCAQKF-MRXNPFEDSA-N 1 2 410.426 2.123 40 0 HEABLO OCc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCOCC4)c3)no2)o1 ZINC000035424598 560080903 /nfs/dbraw/zinc/08/09/03/560080903.db2.gz LFNXODPFPPCUGQ-SFHVURJKSA-N 1 2 411.462 2.391 40 0 biogenic,in-vitro HEABLO OCc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccnc(N4CCOCC4)c3)no2)o1 ZINC000035424598 560080905 /nfs/dbraw/zinc/08/09/05/560080905.db2.gz LFNXODPFPPCUGQ-SFHVURJKSA-N 1 2 411.462 2.391 40 0 biogenic,in-vitro HEABLO Cc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCCC3)c(=O)[nH]c2c1C ZINC000000889751 560542113 /nfs/dbraw/zinc/54/21/13/560542113.db2.gz XNYAVFVIOUSCIH-PXNSSMCTSA-N 1 2 408.506 2.496 40 0 HEABLO COc1ccc2cc([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCCCC3)c(=O)[nH]c2c1 ZINC000000890403 560542358 /nfs/dbraw/zinc/54/23/58/560542358.db2.gz UFKUAEGGHIZSEJ-PXNSSMCTSA-N 1 2 424.505 2.278 40 0 HEABLO COc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCCCC3)c(=O)[nH]c2c1 ZINC000000890405 560542362 /nfs/dbraw/zinc/54/23/62/560542362.db2.gz UFKUAEGGHIZSEJ-FXAWDEMLSA-N 1 2 424.505 2.278 40 0 HEABLO COc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000004873724 560614288 /nfs/dbraw/zinc/61/42/88/560614288.db2.gz ICQFWDZEZCCQGO-HXUWFJFHSA-N 1 2 424.480 2.156 40 0 HEABLO CS(=O)(=O)N1CCC([N@@H+]2CCO[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)CC1 ZINC000257262037 568793238 /nfs/dbraw/zinc/79/32/38/568793238.db2.gz LJTPBGMQJKBCAZ-LJQANCHMSA-N 1 2 423.510 2.202 40 0 HEABLO CS(=O)(=O)N1CCC([N@H+]2CCO[C@@H](c3ncc(Cc4ccc(F)cc4)o3)C2)CC1 ZINC000257262037 568793240 /nfs/dbraw/zinc/79/32/40/568793240.db2.gz LJTPBGMQJKBCAZ-LJQANCHMSA-N 1 2 423.510 2.202 40 0 HEABLO CS(=O)(=O)N1CCC([N@@H+]2CCO[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)CC1 ZINC000257262036 568793275 /nfs/dbraw/zinc/79/32/75/568793275.db2.gz LJTPBGMQJKBCAZ-IBGZPJMESA-N 1 2 423.510 2.202 40 0 HEABLO CS(=O)(=O)N1CCC([N@H+]2CCO[C@H](c3ncc(Cc4ccc(F)cc4)o3)C2)CC1 ZINC000257262036 568793276 /nfs/dbraw/zinc/79/32/76/568793276.db2.gz LJTPBGMQJKBCAZ-IBGZPJMESA-N 1 2 423.510 2.202 40 0 HEABLO Cc1nnc(-c2ccc(C(=O)N3CCC[C@H](CC(=O)NCCn4cc[nH+]c4)C3)cc2)o1 ZINC000257279446 568798407 /nfs/dbraw/zinc/79/84/07/568798407.db2.gz OGRWKRZVPIIECC-QGZVFWFLSA-N 1 2 422.489 2.300 40 0 HEABLO Cc1ccc(C(=O)N2CCC[C@H](CC(=O)NCCn3cc[nH+]c3)C2)cc1-n1cccn1 ZINC000257321037 568810700 /nfs/dbraw/zinc/81/07/00/568810700.db2.gz VZVIHJGPZJOGON-LJQANCHMSA-N 1 2 420.517 2.436 40 0 HEABLO O=C(N[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1ccccc1Cl)C(Cl)(Cl)Cl ZINC000575421064 569025746 /nfs/dbraw/zinc/02/57/46/569025746.db2.gz MUOBQWGFPQIWDU-QWRGUYRKSA-N 1 2 420.145 2.082 40 0 HEABLO O=C(N[C@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1cccc(Cl)c1)C(Cl)(Cl)Cl ZINC000575420704 569026079 /nfs/dbraw/zinc/02/60/79/569026079.db2.gz JHLNUBKQIQZOHT-QWRGUYRKSA-N 1 2 420.145 2.082 40 0 HEABLO COc1cc(NC(=O)Nc2c[nH+]c(N3CCOCC3)nc2N(C)C)cc(OC)c1 ZINC000224147158 569052860 /nfs/dbraw/zinc/05/28/60/569052860.db2.gz VKFNOWKGORZGGK-UHFFFAOYSA-N 1 2 402.455 2.040 40 0 HEABLO CCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(CC)ccc2[nH]c1=O ZINC000019822931 519902977 /nfs/dbraw/zinc/90/29/77/519902977.db2.gz YOZAXWNKPICTRW-UHFFFAOYSA-N 1 2 402.564 2.119 40 0 HEABLO Cc1cccc(NS(=O)(=O)c2cc(C(=O)NCC[NH+]3CCOCC3)ccc2C)c1 ZINC000408602245 557522911 /nfs/dbraw/zinc/52/29/11/557522911.db2.gz CVEQEJJDCROYSM-UHFFFAOYSA-N 1 2 417.531 2.166 40 0 HEABLO CCOC(=O)[C@@]1(Cc2ccc(O)cc2)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000020150417 558340638 /nfs/dbraw/zinc/34/06/38/558340638.db2.gz DGAIGWIEGQQYBQ-XHOYROJHSA-N 1 2 422.481 2.121 40 0 HEABLO Cc1nnn(C23C[C@@H]4C[C@@H](CC(C(=O)N5CCCN(c6cccc[nH+]6)CC5)(C4)C2)C3)n1 ZINC000019288376 558861409 /nfs/dbraw/zinc/86/14/09/558861409.db2.gz MROARXWZPJAHQN-MGAZVUHYSA-N 1 2 421.549 2.411 40 0 HEABLO O=C(c1cccc2c1C(=O)N(C[C@H]1CCCO1)C2)N1CC[NH+](Cc2ccccn2)CC1 ZINC000019401804 558883547 /nfs/dbraw/zinc/88/35/47/558883547.db2.gz GSEJOYNXSBHQTQ-HXUWFJFHSA-N 1 2 420.513 2.174 40 0 HEABLO Cn1c2ccc(S(=O)(=O)NC[C@H](c3ccccc3Cl)[NH+](C)C)cc2oc1=O ZINC000056111213 558884993 /nfs/dbraw/zinc/88/49/93/558884993.db2.gz BJCVOHZBFLSVMO-MRXNPFEDSA-N 1 2 409.895 2.366 40 0 HEABLO COc1cc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@H](C)O[C@@H](C)C4)nc3C2)ccc1O ZINC000072347236 558943906 /nfs/dbraw/zinc/94/39/06/558943906.db2.gz GDYQIXZJHTUWHC-KBPBESRZSA-N 1 2 400.479 2.068 40 0 HEABLO COc1cc(C[N@H+]2CCc3c(=O)[nH]c(N4C[C@H](C)O[C@@H](C)C4)nc3C2)ccc1O ZINC000072347236 558943907 /nfs/dbraw/zinc/94/39/07/558943907.db2.gz GDYQIXZJHTUWHC-KBPBESRZSA-N 1 2 400.479 2.068 40 0 HEABLO Cc1cc2[nH]c(CCNC(=O)CN3C(=O)NC4(CCC(C)CC4)C3=O)[nH+]c2cc1C ZINC000019715374 558976263 /nfs/dbraw/zinc/97/62/63/558976263.db2.gz WEFOEZMXVOFOOL-UHFFFAOYSA-N 1 2 411.506 2.339 40 0 HEABLO CC(=O)Nc1ccc(-c2c[nH+]c3n2CCN(C(=O)[C@H](O)Cc2ccccc2)CC3)cc1 ZINC000585111639 559030563 /nfs/dbraw/zinc/03/05/63/559030563.db2.gz YWQXKRJGANAXSK-JOCHJYFZSA-N 1 2 418.497 2.497 40 0 HEABLO CCc1ccc(S(=O)(=O)N2CCCn3nnc(C[NH+]4CCCCC4)c3C2)cc1 ZINC000096259601 559105927 /nfs/dbraw/zinc/10/59/27/559105927.db2.gz GZTORVYXLBYQBZ-UHFFFAOYSA-N 1 2 403.552 2.421 40 0 HEABLO CCC(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@@H+](C2CCOCC2)CC4)C1 ZINC000100233626 559132663 /nfs/dbraw/zinc/13/26/63/559132663.db2.gz XTZRTTGOPMMXBY-OAHLLOKOSA-N 1 2 413.522 2.088 40 0 HEABLO CCC(=O)N1CCC[C@@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@H+](C2CCOCC2)CC4)C1 ZINC000100233626 559132664 /nfs/dbraw/zinc/13/26/64/559132664.db2.gz XTZRTTGOPMMXBY-OAHLLOKOSA-N 1 2 413.522 2.088 40 0 HEABLO CCCCCC(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3[nH+]ccn3C)[C@@H]2CO)cc1 ZINC000072321485 560076463 /nfs/dbraw/zinc/07/64/63/560076463.db2.gz TWQGBQOPNGODPP-XMSQKQJNSA-N 1 2 414.506 2.400 40 0 biogenic,in-vitro HEABLO CCOc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1 ZINC000170551437 560767283 /nfs/dbraw/zinc/76/72/83/560767283.db2.gz PLTUBMFEIIHRHW-UHFFFAOYSA-N 1 2 403.504 2.274 40 0 HEABLO CCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)c(C)cc2[nH]c1=O ZINC000019824288 560875974 /nfs/dbraw/zinc/87/59/74/560875974.db2.gz DAEPQAHSDPMOEK-UHFFFAOYSA-N 1 2 402.564 2.174 40 0 HEABLO Cc1ccc(NS(=O)(=O)c2cc(C(=O)NCC[NH+]3CCOCC3)ccc2C)cc1 ZINC000023710869 568510047 /nfs/dbraw/zinc/51/00/47/568510047.db2.gz SMJSZGBNCZFBQD-UHFFFAOYSA-N 1 2 417.531 2.166 40 0 HEABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)CCc1ccccc1 ZINC000222768230 568525869 /nfs/dbraw/zinc/52/58/69/568525869.db2.gz YBGNRNDXGRVVDJ-OAQYLSRUSA-N 1 2 423.557 2.485 40 0 HEABLO CSc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1NC(=O)C(C)C ZINC000223244473 568542418 /nfs/dbraw/zinc/54/24/18/568542418.db2.gz BJOUMCGYLPDFLZ-UHFFFAOYSA-N 1 2 415.581 2.004 40 0 HEABLO O=C(NCCCn1cc[nH+]c1)[C@@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000096957111 568722081 /nfs/dbraw/zinc/72/20/81/568722081.db2.gz TWYPPORBABEZFE-OAHLLOKOSA-N 1 2 410.927 2.144 40 0 HEABLO CCCn1cc(C[N@@H+]2CCO[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)cn1 ZINC000257248795 568789909 /nfs/dbraw/zinc/78/99/09/568789909.db2.gz JFFMAQVKSSBZDU-HXUWFJFHSA-N 1 2 406.914 2.472 40 0 HEABLO CCCn1cc(C[N@H+]2CCO[C@](COc3cccc(Cl)c3)(CC(N)=O)C2)cn1 ZINC000257248795 568789911 /nfs/dbraw/zinc/78/99/11/568789911.db2.gz JFFMAQVKSSBZDU-HXUWFJFHSA-N 1 2 406.914 2.472 40 0 HEABLO CC(C)n1c[nH+]c([C@H]2CN(C(=O)c3ccn(C)n3)C[C@@]23CCN(CC2CC2)C3=O)c1 ZINC000306129768 568892228 /nfs/dbraw/zinc/89/22/28/568892228.db2.gz IMIHTIUUEJYIJU-VGSWGCGISA-N 1 2 410.522 2.066 40 0 HEABLO Cn1c[nH+]c([C@H]2CN(C(=O)c3ccco3)C[C@@]23CCN(Cc2cccnc2)C3=O)c1 ZINC000306135324 568897120 /nfs/dbraw/zinc/89/71/20/568897120.db2.gz ONNPJWYJHCLOOH-VGSWGCGISA-N 1 2 405.458 2.067 40 0 HEABLO CN(C)C(=O)N1CCC[C@@H]1c1nc(C(=O)NCCCn2cc[nH+]c2)c2ccccn21 ZINC000306139748 568901705 /nfs/dbraw/zinc/90/17/05/568901705.db2.gz TZDFSNKVWIMGOD-QGZVFWFLSA-N 1 2 409.494 2.169 40 0 HEABLO CCN1CCC[C@]2(CN(Cc3cccc(N4CCOCC4)[nH+]3)CC(F)(F)C2)C1=O ZINC000306144218 568905636 /nfs/dbraw/zinc/90/56/36/568905636.db2.gz YZNGURQGLYUIBE-FQEVSTJZSA-N 1 2 408.493 2.388 40 0 HEABLO OCCNc1nc(NCc2ccc(Br)cc2)cc(-c2ccncc2)[nH+]1 ZINC000329005295 568972234 /nfs/dbraw/zinc/97/22/34/568972234.db2.gz KXRCWPQILQHPGC-UHFFFAOYSA-N 1 2 400.280 2.161 40 0 HEABLO CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@@H]2C[N@H+](Cc3ccccn3)CCN21 ZINC000253394201 291203509 /nfs/dbraw/zinc/20/35/09/291203509.db2.gz ASMLYNFXPMVGSY-IBGZPJMESA-N 1 2 400.548 2.051 40 0 biogenic,in-vitro HEABLO CC1(C)CN(S(=O)(=O)c2ccccc2)C[C@@H]2C[N@@H+](Cc3ccccn3)CCN21 ZINC000253394201 291203511 /nfs/dbraw/zinc/20/35/11/291203511.db2.gz ASMLYNFXPMVGSY-IBGZPJMESA-N 1 2 400.548 2.051 40 0 biogenic,in-vitro HEABLO CCn1cc(C[NH+]2CCN(c3c(F)cccc3[C@H](O)c3nccn3C)CC2)c(C)n1 ZINC000012143394 132355065 /nfs/dbraw/zinc/35/50/65/132355065.db2.gz CGWIGOBXYYJBBB-NRFANRHFSA-N 1 2 412.513 2.488 40 0 HEABLO CCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2ccc(C)c(C)c2[nH]c1=O ZINC000019823421 519902466 /nfs/dbraw/zinc/90/24/66/519902466.db2.gz KCBNFGRMUGOXES-UHFFFAOYSA-N 1 2 402.564 2.174 40 0 HEABLO CC1(C)[C@@]2(C)CC[C@]1(C(=O)N1CC[NH+](Cc3ccc4c(c3)OCO4)CC1)OC2=O ZINC000020572769 520646423 /nfs/dbraw/zinc/64/64/23/520646423.db2.gz BNANOFNJKOWXHE-FCHUYYIVSA-N 1 2 400.475 2.181 40 0 HEABLO COc1ccc(OC[C@H](O)C[N@H+](Cc2ccc(C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032593761 524970390 /nfs/dbraw/zinc/97/03/90/524970390.db2.gz YVUDWFKLABXDCR-WOJBJXKFSA-N 1 2 419.543 2.433 40 0 HEABLO COc1ccc(OC[C@H](O)C[N@@H+](Cc2ccc(C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032593761 524970404 /nfs/dbraw/zinc/97/04/04/524970404.db2.gz YVUDWFKLABXDCR-WOJBJXKFSA-N 1 2 419.543 2.433 40 0 HEABLO Cc1cc(NC(=O)C[N@H+]2CCC[C@@H](N(C)S(=O)(=O)Cc3ccccc3)CC2)no1 ZINC000019749781 558269476 /nfs/dbraw/zinc/26/94/76/558269476.db2.gz ICUFTMSCOKSVFR-GOSISDBHSA-N 1 2 420.535 2.238 40 0 HEABLO Cc1cc(NC(=O)C[N@@H+]2CCC[C@@H](N(C)S(=O)(=O)Cc3ccccc3)CC2)no1 ZINC000019749781 558269477 /nfs/dbraw/zinc/26/94/77/558269477.db2.gz ICUFTMSCOKSVFR-GOSISDBHSA-N 1 2 420.535 2.238 40 0 HEABLO CCn1cc(C[N@@H+]2CCO[C@@H](c3cc(C(=O)NCCOC)c4ccccc4n3)C2)cn1 ZINC000019762903 558277325 /nfs/dbraw/zinc/27/73/25/558277325.db2.gz RRCSSIWEYMHRFD-JOCHJYFZSA-N 1 2 423.517 2.401 40 0 HEABLO CCn1cc(C[N@H+]2CCO[C@@H](c3cc(C(=O)NCCOC)c4ccccc4n3)C2)cn1 ZINC000019762903 558277327 /nfs/dbraw/zinc/27/73/27/558277327.db2.gz RRCSSIWEYMHRFD-JOCHJYFZSA-N 1 2 423.517 2.401 40 0 HEABLO Cc1ccc2c(c1)C[N@@H+](C)C[C@@]1(CCCN(C(=O)C[C@@H]3CCS(=O)(=O)C3)C1)O2 ZINC000012365370 558387843 /nfs/dbraw/zinc/38/78/43/558387843.db2.gz FOGANOVRUKIBBY-LAUBAEHRSA-N 1 2 406.548 2.005 40 0 HEABLO Cc1ccc2c(c1)C[N@H+](C)C[C@@]1(CCCN(C(=O)C[C@@H]3CCS(=O)(=O)C3)C1)O2 ZINC000012365370 558387846 /nfs/dbraw/zinc/38/78/46/558387846.db2.gz FOGANOVRUKIBBY-LAUBAEHRSA-N 1 2 406.548 2.005 40 0 HEABLO CCn1cc(C(=O)NCCC[NH+]2CCOCC2)c(=O)c2cc(C(F)(F)F)ccc21 ZINC000022237006 558471085 /nfs/dbraw/zinc/47/10/85/558471085.db2.gz MYBCZUKGSIANTH-UHFFFAOYSA-N 1 2 411.424 2.492 40 0 HEABLO Cc1cc(C(=O)NCCC[NH+]2CCOCC2)ccc1NS(=O)(=O)c1ccccc1 ZINC000013683087 558567920 /nfs/dbraw/zinc/56/79/20/558567920.db2.gz GZGZPFMEAABGPT-UHFFFAOYSA-N 1 2 417.531 2.248 40 0 HEABLO O=S(=O)(c1cc2c(cc1Cl)OCCO2)N1CCCN(c2cccc[nH+]2)CC1 ZINC000019402115 558883752 /nfs/dbraw/zinc/88/37/52/558883752.db2.gz NYBPWAKOKUVWSY-UHFFFAOYSA-N 1 2 409.895 2.407 40 0 HEABLO CCn1cc(C[NH+]2CCN(C(=O)C3(c4cccc(F)c4)CCOCC3)CC2)cn1 ZINC000019524951 558906324 /nfs/dbraw/zinc/90/63/24/558906324.db2.gz AKEFCNDRHQNTFN-UHFFFAOYSA-N 1 2 400.498 2.435 40 0 HEABLO COc1cc(C[N@@H+]2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc(OC)c1 ZINC000072347263 558944277 /nfs/dbraw/zinc/94/42/77/558944277.db2.gz ZEVRSMQUTLAZQO-GASCZTMLSA-N 1 2 414.506 2.371 40 0 HEABLO COc1cc(C[N@H+]2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc(OC)c1 ZINC000072347263 558944279 /nfs/dbraw/zinc/94/42/79/558944279.db2.gz ZEVRSMQUTLAZQO-GASCZTMLSA-N 1 2 414.506 2.371 40 0 HEABLO COCCN1C[C@H](c2cc(N(C)C)nc(C[N@H+](C)Cc3ccc(F)cc3)n2)CC1=O ZINC000019697384 558964937 /nfs/dbraw/zinc/96/49/37/558964937.db2.gz PSZMGHOOTAEYGL-QGZVFWFLSA-N 1 2 415.513 2.276 40 0 HEABLO COCCN1C[C@H](c2cc(N(C)C)nc(C[N@@H+](C)Cc3ccc(F)cc3)n2)CC1=O ZINC000019697384 558964938 /nfs/dbraw/zinc/96/49/38/558964938.db2.gz PSZMGHOOTAEYGL-QGZVFWFLSA-N 1 2 415.513 2.276 40 0 HEABLO CCc1[nH+]ccn1-c1cccc(C2CCN(S(=O)(=O)c3cn(C)cn3)CC2)n1 ZINC000072378817 558967746 /nfs/dbraw/zinc/96/77/46/558967746.db2.gz SGVWWRSOBSMJCV-UHFFFAOYSA-N 1 2 400.508 2.132 40 0 HEABLO Cc1ccc(S(=O)(=O)N2CCO[C@H](c3n[nH]cc3-c3cc[nH+]c(N)c3)C2)cc1C ZINC000072391975 558971805 /nfs/dbraw/zinc/97/18/05/558971805.db2.gz UYJVZOUQAXKZFP-SFHVURJKSA-N 1 2 413.503 2.433 40 0 HEABLO CNc1nc([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1C[N@H+](C)CC2 ZINC000019710595 558972657 /nfs/dbraw/zinc/97/26/57/558972657.db2.gz IVXFAYHFVWJAPY-HNNXBMFYSA-N 1 2 401.536 2.075 40 0 HEABLO CNc1nc([C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)nc2c1C[N@@H+](C)CC2 ZINC000019710595 558972660 /nfs/dbraw/zinc/97/26/60/558972660.db2.gz IVXFAYHFVWJAPY-HNNXBMFYSA-N 1 2 401.536 2.075 40 0 HEABLO O=C(NCC1CC1)[C@@]12CN(c3cccc[nH+]3)C[C@@H]1CN(C(=O)N1CCCC1)CCC2 ZINC000096251447 559105403 /nfs/dbraw/zinc/10/54/03/559105403.db2.gz HKLDHVOAUPXHOC-CVDCTZTESA-N 1 2 411.550 2.342 40 0 HEABLO O=C(/C=C/C[NH+]1CCOCC1)N1CC[C@]2(CCCO2)[C@@H](OCc2ccccc2)C1 ZINC000585290386 559122945 /nfs/dbraw/zinc/12/29/45/559122945.db2.gz BYOJRKNKVJOHSG-NTALGMGSSA-N 1 2 400.519 2.242 40 0 HEABLO O[C@@H](CNc1ccccn1)COc1ccc(OC[C@@H](O)CNc2cccc[nH+]2)cc1 ZINC000000848888 559288951 /nfs/dbraw/zinc/28/89/51/559288951.db2.gz IWSFHQAHRDETLQ-ROUUACIJSA-N 1 2 410.474 2.180 40 0 HEABLO Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NC(=O)C3CCCC3)cc2)[C@H]1CO ZINC000072321507 560077527 /nfs/dbraw/zinc/07/75/27/560077527.db2.gz AYIUWGHCCVNJJT-WIYYLYMNSA-N 1 2 412.490 2.010 40 0 biogenic,in-vitro HEABLO O=c1[nH]c2cc3c(cc2cc1[C@@H](c1nnnn1C[C@H]1CCCO1)[NH+]1CCCC1)OCO3 ZINC000008681740 560638087 /nfs/dbraw/zinc/63/80/87/560638087.db2.gz FZMLUBURPQWWJO-KUHUBIRLSA-N 1 2 424.461 2.020 40 0 HEABLO CCOC(=O)[C@H]1CCC[N@@H+]([C@@H]2CC(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)C1 ZINC000017089786 560864634 /nfs/dbraw/zinc/86/46/34/560864634.db2.gz BTJWVOLOSWVMEX-SWLSCSKDSA-N 1 2 414.380 2.492 40 0 HEABLO CCOC(=O)[C@H]1CCC[N@H+]([C@@H]2CC(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)C1 ZINC000017089786 560864635 /nfs/dbraw/zinc/86/46/35/560864635.db2.gz BTJWVOLOSWVMEX-SWLSCSKDSA-N 1 2 414.380 2.492 40 0 HEABLO CCNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)cc(C)c2[nH]c1=O ZINC000019823842 560875963 /nfs/dbraw/zinc/87/59/63/560875963.db2.gz MWGUELGJJAVZLR-UHFFFAOYSA-N 1 2 402.564 2.174 40 0 HEABLO Cc1nn(CCC(=O)N2CC[NH+](Cc3cnn(C)c3C)CC2)c(C)c1Br ZINC000022469033 560890954 /nfs/dbraw/zinc/89/09/54/560890954.db2.gz ZSKITDSHIJSAGK-UHFFFAOYSA-N 1 2 423.359 2.039 40 0 HEABLO Cc1cc(C)c2[nH]c(=O)c([C@H](c3nnnn3C(C)(C)C)[NH+]3CCC(O)CC3)cc2c1 ZINC000057530879 568493600 /nfs/dbraw/zinc/49/36/00/568493600.db2.gz UPZRDJOFPIDSQA-LJQANCHMSA-N 1 2 410.522 2.433 40 0 HEABLO CCC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223053050 568535724 /nfs/dbraw/zinc/53/57/24/568535724.db2.gz FHRYTUJCKLTZQO-QHCPKHFHSA-N 1 2 423.557 2.485 40 0 HEABLO c1ccc2c(c1)nc1n2[C@H]([C@H]2CC=CCC2)NC2=NCN(CC[NH+]3CCOCC3)CN12 ZINC000059620018 568706664 /nfs/dbraw/zinc/70/66/64/568706664.db2.gz PPLXVXULBDMRMN-GHTZIAJQSA-N 1 2 421.549 2.220 40 0 HEABLO O=C(NCCCn1cc[nH+]c1)[C@H]1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000096957110 568721949 /nfs/dbraw/zinc/72/19/49/568721949.db2.gz TWYPPORBABEZFE-HNNXBMFYSA-N 1 2 410.927 2.144 40 0 HEABLO Cc1ccc(C(=O)N2CC[C@@]3(C2)COCc2cnc(NCc4c[nH+]cn4C)nc23)cc1 ZINC000248021178 568747017 /nfs/dbraw/zinc/74/70/17/568747017.db2.gz IBNNKJSGOPEUHL-HSZRJFAPSA-N 1 2 418.501 2.445 40 0 HEABLO CO[C@H]1CC[N@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@@]12CCCO2 ZINC000257263182 568793618 /nfs/dbraw/zinc/79/36/18/568793618.db2.gz LOTQOUGSBSQGTO-PXNSSMCTSA-N 1 2 418.519 2.463 40 0 HEABLO CO[C@H]1CC[N@@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@@]12CCCO2 ZINC000257263182 568793620 /nfs/dbraw/zinc/79/36/20/568793620.db2.gz LOTQOUGSBSQGTO-PXNSSMCTSA-N 1 2 418.519 2.463 40 0 HEABLO Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)CCn3cnc4ccccc43)C2)nc[nH+]1 ZINC000257272442 568796422 /nfs/dbraw/zinc/79/64/22/568796422.db2.gz NCLGWAOXGAQINJ-JOCHJYFZSA-N 1 2 408.506 2.015 40 0 HEABLO CC(C)C(=O)N1CCCC[C@@H]1c1nnc(C2CCN(C(=O)Cn3cc[nH+]c3)CC2)o1 ZINC000257296600 568803426 /nfs/dbraw/zinc/80/34/26/568803426.db2.gz RDMRSDGNBDJQQS-QGZVFWFLSA-N 1 2 414.510 2.382 40 0 HEABLO CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2cccc(-c3ccc(N)[nH+]c3)n2)C1 ZINC000257328815 568812840 /nfs/dbraw/zinc/81/28/40/568812840.db2.gz XHFOCNHDVRSTAM-HSZRJFAPSA-N 1 2 416.485 2.041 40 0 HEABLO Cc1[nH+]c2ccccc2n1CCCC(=O)N1CC[C@H](O)[C@@H](NC(=O)C(C)C)CC1 ZINC000257339058 568815789 /nfs/dbraw/zinc/81/57/89/568815789.db2.gz ZAATWMDWDXPKFB-ICSRJNTNSA-N 1 2 400.523 2.249 40 0 HEABLO COc1ncccc1-c1ccc2c(c1)[C@@H]1C[N@H+](Cc3cnn(C)c3)C[C@@H]1S2(=O)=O ZINC000306138646 568900605 /nfs/dbraw/zinc/90/06/05/568900605.db2.gz SDMXYPBPLYPRSV-ICSRJNTNSA-N 1 2 410.499 2.246 40 0 HEABLO COc1ncccc1-c1ccc2c(c1)[C@@H]1C[N@@H+](Cc3cnn(C)c3)C[C@@H]1S2(=O)=O ZINC000306138646 568900606 /nfs/dbraw/zinc/90/06/06/568900606.db2.gz SDMXYPBPLYPRSV-ICSRJNTNSA-N 1 2 410.499 2.246 40 0 HEABLO Cc1ncsc1C(=O)N[C@H]1CCCC[C@@]12C[N@H+](Cc1ncccc1O)CCO2 ZINC000306142546 568904290 /nfs/dbraw/zinc/90/42/90/568904290.db2.gz XCQAWEIMGDWUOX-FXAWDEMLSA-N 1 2 402.520 2.496 40 0 HEABLO Cc1ncsc1C(=O)N[C@H]1CCCC[C@@]12C[N@@H+](Cc1ncccc1O)CCO2 ZINC000306142546 568904292 /nfs/dbraw/zinc/90/42/92/568904292.db2.gz XCQAWEIMGDWUOX-FXAWDEMLSA-N 1 2 402.520 2.496 40 0 HEABLO C[NH+]1CCN(C(=O)c2nnc3sc(-c4ccc(Br)cc4)nn32)CC1 ZINC000057354672 569063751 /nfs/dbraw/zinc/06/37/51/569063751.db2.gz UHSPNNBGFYNSAJ-UHFFFAOYSA-N 1 2 407.297 2.003 40 0 HEABLO CC(=O)N1CCC[C@@H]1c1nc(C[N@H+](C)CC(=O)NC2CCCCC2)cc(N(C)C)n1 ZINC000019760222 569348874 /nfs/dbraw/zinc/34/88/74/569348874.db2.gz LMHLFWKBNBAIPE-LJQANCHMSA-N 1 2 416.570 2.107 40 0 HEABLO CC(=O)N1CCC[C@@H]1c1nc(C[N@@H+](C)CC(=O)NC2CCCCC2)cc(N(C)C)n1 ZINC000019760222 569348875 /nfs/dbraw/zinc/34/88/75/569348875.db2.gz LMHLFWKBNBAIPE-LJQANCHMSA-N 1 2 416.570 2.107 40 0 HEABLO CCc1nnc(Nc2cc([C@@H]3CCCN3C(=O)/C=C/C[NH+](C)C)nc(C)n2)s1 ZINC000585291965 571310051 /nfs/dbraw/zinc/31/00/51/571310051.db2.gz HNZJNGAFIPMQRY-HEWZJLJBSA-N 1 2 401.540 2.724 40 0 HEABLO C[C@@H](NC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857160 525326139 /nfs/dbraw/zinc/32/61/39/525326139.db2.gz WGRCLAPWTPQWMJ-MRXNPFEDSA-N 1 2 402.516 2.413 40 0 HEABLO O=C(NCCCn1cc[nH+]c1)[C@@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000020455274 558368921 /nfs/dbraw/zinc/36/89/21/558368921.db2.gz TWMAXONKEZHITL-HXUWFJFHSA-N 1 2 418.563 2.064 40 0 HEABLO O=C(CN(Cc1ccccc1)S(=O)(=O)c1ccccc1)NCCCn1cc[nH+]c1 ZINC000016479537 558793789 /nfs/dbraw/zinc/79/37/89/558793789.db2.gz WFMUXSZHJNFLJQ-UHFFFAOYSA-N 1 2 412.515 2.281 40 0 HEABLO COc1ccccc1CC(=O)N1CC[NH+](Cc2cc(-c3cccnc3)nn2C)CC1 ZINC000019289024 558861851 /nfs/dbraw/zinc/86/18/51/558861851.db2.gz IRRBNLYLYNHMEU-UHFFFAOYSA-N 1 2 405.502 2.378 40 0 HEABLO Cc1nn(C)c(C)c1-c1cc(C(=O)Nc2ccc(OCC[NH+]3CCOCC3)cc2)n[nH]1 ZINC000019577853 558933769 /nfs/dbraw/zinc/93/37/69/558933769.db2.gz VMYXLQBXPCAAPT-UHFFFAOYSA-N 1 2 424.505 2.390 40 0 HEABLO Cc1cc2[nH]c(CCNC(=O)CN3C(=O)N(C)C4(CCCCC4)C3=O)[nH+]c2cc1C ZINC000019661735 558952746 /nfs/dbraw/zinc/95/27/46/558952746.db2.gz FMSDDWPGFLGSQA-UHFFFAOYSA-N 1 2 411.506 2.435 40 0 HEABLO Cc1cc(S(=O)(=O)N2CCO[C@H](c3n[nH]cc3-c3cc[nH+]c(N)c3)C2)ccc1F ZINC000072391973 558971782 /nfs/dbraw/zinc/97/17/82/558971782.db2.gz IVJDNYNIDFSZOC-KRWDZBQOSA-N 1 2 417.466 2.264 40 0 HEABLO Cc1cn2c(ncc(C(=O)NC[C@H](c3ccc(C)cc3)[NH+]3CCOCC3)c2=O)s1 ZINC000019717089 558979357 /nfs/dbraw/zinc/97/93/57/558979357.db2.gz CCENAERGXZDQPF-GOSISDBHSA-N 1 2 412.515 2.176 40 0 HEABLO C[C@@H]1C[C@@H]1C(=O)N1CCC2(CC1)C(=O)N(c1cnn(C)c1)CC[N@H+]2Cc1ccccc1 ZINC000096230354 559103008 /nfs/dbraw/zinc/10/30/08/559103008.db2.gz HNFAXQMBNFBNQK-NQIIRXRSSA-N 1 2 421.545 2.286 40 0 HEABLO C[C@@H]1C[C@@H]1C(=O)N1CCC2(CC1)C(=O)N(c1cnn(C)c1)CC[N@@H+]2Cc1ccccc1 ZINC000096230354 559103009 /nfs/dbraw/zinc/10/30/09/559103009.db2.gz HNFAXQMBNFBNQK-NQIIRXRSSA-N 1 2 421.545 2.286 40 0 HEABLO O=C(/C=C/C[NH+]1CCOCC1)N1CC[C@@]2(CCCO2)[C@H](OCc2ccccc2)C1 ZINC000585290367 559122941 /nfs/dbraw/zinc/12/29/41/559122941.db2.gz BYOJRKNKVJOHSG-KWRCWDDMSA-N 1 2 400.519 2.242 40 0 HEABLO C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2C[N@H+](Cc3ccccn3)CCN21 ZINC000514290396 560029240 /nfs/dbraw/zinc/02/92/40/560029240.db2.gz XWKRGDGWADCREF-UNMCSNQZSA-N 1 2 414.937 2.128 40 0 biogenic,in-vitro HEABLO C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2C[N@@H+](Cc3ccccn3)CCN21 ZINC000514290396 560029242 /nfs/dbraw/zinc/02/92/42/560029242.db2.gz XWKRGDGWADCREF-UNMCSNQZSA-N 1 2 414.937 2.128 40 0 biogenic,in-vitro HEABLO Cc1ccc([C@H](c2nnnn2Cc2ccc(F)cc2)[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000004873712 560614291 /nfs/dbraw/zinc/61/42/91/560614291.db2.gz UKSYSSZAYIEPHA-HXUWFJFHSA-N 1 2 408.481 2.456 40 0 HEABLO COc1ccc(C)cc1S(=O)(=O)Nc1ccc(C(=O)N2CC[NH+](C)CC2)cc1 ZINC000170551435 560767276 /nfs/dbraw/zinc/76/72/76/560767276.db2.gz WGGQAGLDMHJTPQ-UHFFFAOYSA-N 1 2 403.504 2.192 40 0 HEABLO COc1ccccc1-c1cc(=O)[nH]c(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)n1 ZINC000014608505 560847447 /nfs/dbraw/zinc/84/74/47/560847447.db2.gz DNIYXUKSBZGRBO-UHFFFAOYSA-N 1 2 420.469 2.496 40 0 HEABLO CCCCOC(=O)c1ccc(N2C(=O)C[C@H]([NH+]3CCC4(CC3)OCCO4)C2=O)cc1 ZINC000017946073 560870714 /nfs/dbraw/zinc/87/07/14/560870714.db2.gz RQHKLVQPABFYRT-SFHVURJKSA-N 1 2 416.474 2.114 40 0 HEABLO NC(=O)C1CC[NH+]([C@@H](c2nnnn2Cc2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000057670886 568494822 /nfs/dbraw/zinc/49/48/22/568494822.db2.gz GQBFBFCLKJOJLE-LJQANCHMSA-N 1 2 412.444 2.286 40 0 HEABLO CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2ccccc2Cn2cc[nH+]c2)C1 ZINC000257201376 568776551 /nfs/dbraw/zinc/77/65/51/568776551.db2.gz AHLNEKFXTQONDK-QHCPKHFHSA-N 1 2 403.486 2.246 40 0 HEABLO CO[C@H]1C[N@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)CC[C@]12CCCO2 ZINC000257201334 568776560 /nfs/dbraw/zinc/77/65/60/568776560.db2.gz AHGARTKMJFCTHC-FXAWDEMLSA-N 1 2 418.519 2.463 40 0 HEABLO CO[C@H]1C[N@@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)CC[C@]12CCCO2 ZINC000257201334 568776562 /nfs/dbraw/zinc/77/65/62/568776562.db2.gz AHGARTKMJFCTHC-FXAWDEMLSA-N 1 2 418.519 2.463 40 0 HEABLO CO[C@@H]1C[N@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@]12CCCO2 ZINC000257231329 568785180 /nfs/dbraw/zinc/78/51/80/568785180.db2.gz GGFFVHHKNWZYGF-VQIMIIECSA-N 1 2 404.492 2.073 40 0 HEABLO CO[C@@H]1C[N@@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@]12CCCO2 ZINC000257231329 568785181 /nfs/dbraw/zinc/78/51/81/568785181.db2.gz GGFFVHHKNWZYGF-VQIMIIECSA-N 1 2 404.492 2.073 40 0 HEABLO COc1cc(C(=O)N2CCC[C@H](CC(=O)NCCn3cc[nH+]c3)C2)c2ccccc2n1 ZINC000257291117 568801866 /nfs/dbraw/zinc/80/18/66/568801866.db2.gz QFSVJIOWNIOLKN-QGZVFWFLSA-N 1 2 421.501 2.499 40 0 HEABLO c1ccc(Nc2ncnc3c2nnn3C[C@@H]2C[N@H+](Cc3cccnc3)CCO2)cc1 ZINC000306128389 568891258 /nfs/dbraw/zinc/89/12/58/568891258.db2.gz GZBNCPVHNSVQAQ-SFHVURJKSA-N 1 2 402.462 2.261 40 0 HEABLO c1ccc(Nc2ncnc3c2nnn3C[C@@H]2C[N@@H+](Cc3cccnc3)CCO2)cc1 ZINC000306128389 568891259 /nfs/dbraw/zinc/89/12/59/568891259.db2.gz GZBNCPVHNSVQAQ-SFHVURJKSA-N 1 2 402.462 2.261 40 0 HEABLO Cn1c[nH+]c([C@@H]2CN(C(=O)c3ccco3)C[C@]23CCN(Cc2cccnc2)C3=O)c1 ZINC000306135321 568897239 /nfs/dbraw/zinc/89/72/39/568897239.db2.gz ONNPJWYJHCLOOH-HTAPYJJXSA-N 1 2 405.458 2.067 40 0 HEABLO COCCN1CC[C@]2(CN(C(=O)c3ccco3)C[C@H]2c2cn(C(C)C)c[nH+]2)C1=O ZINC000306137967 568899878 /nfs/dbraw/zinc/89/98/78/568899878.db2.gz RLJLGMCEBUUHGG-HRAATJIYSA-N 1 2 400.479 2.162 40 0 HEABLO O[C@H](COc1ccc(C2N=NC(=S)N2c2ccccc2)cc1)C[NH+]1CCOCC1 ZINC000026781641 569047828 /nfs/dbraw/zinc/04/78/28/569047828.db2.gz NLJYMQNEFINNMV-SFHVURJKSA-N 1 2 412.515 2.295 40 0 HEABLO O=C(NCc1ccc(Cl)cc1)[C@@H]1Cc2[nH]c[nH+]c2CN1Cc1ccc(CO)o1 ZINC000015676385 291212029 /nfs/dbraw/zinc/21/20/29/291212029.db2.gz DMUAJUCGDBVAGP-IBGZPJMESA-N 1 2 400.866 2.392 40 0 biogenic,in-vitro HEABLO O=C(NCc1ccc(Cl)cc1)[C@@H]1Cc2[nH+]c[nH]c2CN1Cc1ccc(CO)o1 ZINC000015676385 291212032 /nfs/dbraw/zinc/21/20/32/291212032.db2.gz DMUAJUCGDBVAGP-IBGZPJMESA-N 1 2 400.866 2.392 40 0 biogenic,in-vitro HEABLO Cc1cc(S(=O)(=O)NCCC[NH+]2CCOCC2)ccc1NC(=O)c1ccccc1 ZINC000408618477 557535254 /nfs/dbraw/zinc/53/52/54/557535254.db2.gz GMPXBJKSLCYGAX-UHFFFAOYSA-N 1 2 417.531 2.248 40 0 HEABLO O=C(CCN1C(=O)[C@@H]2CC=CC[C@@H]2C1=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000013688930 558571418 /nfs/dbraw/zinc/57/14/18/558571418.db2.gz MRNJFCMLVXKFEP-LIRJPCNASA-N 1 2 407.514 2.185 40 0 HEABLO CCn1nc(C)c2c1nc(C)cc2C(=O)N1CC[NH+](Cc2c(C)nn(C)c2C)CC1 ZINC000036612046 558724869 /nfs/dbraw/zinc/72/48/69/558724869.db2.gz SMTMPHPFVSVJNQ-UHFFFAOYSA-N 1 2 409.538 2.376 40 0 HEABLO CCN(CC(=O)NCCCn1cc[nH+]c1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000016678162 558799095 /nfs/dbraw/zinc/79/90/95/558799095.db2.gz JUZTTXKJPAXSQH-UHFFFAOYSA-N 1 2 419.334 2.407 40 0 HEABLO Cc1nnn(C23C[C@@H]4C[C@@H](CC(C(=O)N5CCN(c6cccc[nH+]6)CC5)(C4)C2)C3)n1 ZINC000100891674 558801032 /nfs/dbraw/zinc/80/10/32/558801032.db2.gz ZMOGAAXDCIPUTM-OTXOEQGISA-N 1 2 407.522 2.021 40 0 HEABLO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c([C@@H]4CCN(C(=O)C5CC5)C4)nc3C2)cc1 ZINC000019555606 558918476 /nfs/dbraw/zinc/91/84/76/558918476.db2.gz HTYNNVUJKHUTTK-QGZVFWFLSA-N 1 2 408.502 2.475 40 0 HEABLO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c([C@@H]4CCN(C(=O)C5CC5)C4)nc3C2)cc1 ZINC000019555606 558918479 /nfs/dbraw/zinc/91/84/79/558918479.db2.gz HTYNNVUJKHUTTK-QGZVFWFLSA-N 1 2 408.502 2.475 40 0 HEABLO CN1c2ncccc2C(=O)N[C@H]1c1ccc(NC(=O)C[N@H+](C)Cc2ccncc2)cc1 ZINC000019590921 558941212 /nfs/dbraw/zinc/94/12/12/558941212.db2.gz YTBUDIJACHOKER-OAQYLSRUSA-N 1 2 416.485 2.426 40 0 HEABLO CN1c2ncccc2C(=O)N[C@H]1c1ccc(NC(=O)C[N@@H+](C)Cc2ccncc2)cc1 ZINC000019590921 558941215 /nfs/dbraw/zinc/94/12/15/558941215.db2.gz YTBUDIJACHOKER-OAQYLSRUSA-N 1 2 416.485 2.426 40 0 HEABLO CCc1noc(C)c1C(=O)N1CCC[C@H]1c1ccc(C(=O)N2CC[NH+](C)CC2)cn1 ZINC000019708746 558971247 /nfs/dbraw/zinc/97/12/47/558971247.db2.gz QMPIMQGAOVOMJX-IBGZPJMESA-N 1 2 411.506 2.305 40 0 HEABLO CCc1noc(C)c1C(=O)N1CCC[C@@H]1c1ccc(C(=O)N2CC[NH+](C)CC2)cn1 ZINC000019708745 558971256 /nfs/dbraw/zinc/97/12/56/558971256.db2.gz QMPIMQGAOVOMJX-LJQANCHMSA-N 1 2 411.506 2.305 40 0 HEABLO Cc1c2c(c(O)c3c1O[C@](C)(CCC(=O)OCC[NH+]1CCOCC1)CC3)C(=O)OC2 ZINC000067665237 558990859 /nfs/dbraw/zinc/99/08/59/558990859.db2.gz GEOZCJNXSWPQBA-QFIPXVFZSA-N 1 2 419.474 2.110 40 0 in-vitro HEABLO O=C(NCC(F)(F)F)[C@H]1C[N@H+](Cc2nc(C(F)(F)F)c[nH]2)CC12CCOCC2 ZINC000585101912 559025089 /nfs/dbraw/zinc/02/50/89/559025089.db2.gz IZEYTBHKTNTPMD-SNVBAGLBSA-N 1 2 414.350 2.336 40 0 HEABLO O=C(NCC(F)(F)F)[C@H]1C[N@@H+](Cc2nc(C(F)(F)F)c[nH]2)CC12CCOCC2 ZINC000585101912 559025091 /nfs/dbraw/zinc/02/50/91/559025091.db2.gz IZEYTBHKTNTPMD-SNVBAGLBSA-N 1 2 414.350 2.336 40 0 HEABLO O=C(NCC[NH+]1CCOCC1)c1ccn(-c2ccc3ccc(-c4cccnc4)cn32)n1 ZINC000096155336 559099570 /nfs/dbraw/zinc/09/95/70/559099570.db2.gz PWBBOLUJZUDXPK-UHFFFAOYSA-N 1 2 416.485 2.249 40 0 HEABLO C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2C[N@H+](Cc3cccnc3)CCN21 ZINC000514290351 560029791 /nfs/dbraw/zinc/02/97/91/560029791.db2.gz XTIRFPNXXJGIFR-UNMCSNQZSA-N 1 2 414.937 2.128 40 0 biogenic,in-vitro HEABLO C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2C[N@@H+](Cc3cccnc3)CCN21 ZINC000514290351 560029792 /nfs/dbraw/zinc/02/97/92/560029792.db2.gz XTIRFPNXXJGIFR-UNMCSNQZSA-N 1 2 414.937 2.128 40 0 biogenic,in-vitro HEABLO COc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000001348208 560576585 /nfs/dbraw/zinc/57/65/85/560576585.db2.gz ICQFWDZEZCCQGO-FQEVSTJZSA-N 1 2 424.480 2.156 40 0 HEABLO COCCn1nnnc1[C@H](c1cc2cc(OC)ccc2[nH]c1=O)[NH+]1CCCCCC1 ZINC000004212477 560603753 /nfs/dbraw/zinc/60/37/53/560603753.db2.gz JKZMDORIIDCZTQ-IBGZPJMESA-N 1 2 412.494 2.135 40 0 HEABLO CCC(C)(C)n1nnnc1[C@H](c1cccc(OC)c1OC)[NH+]1CCC(C(N)=O)CC1 ZINC000057669971 568494607 /nfs/dbraw/zinc/49/46/07/568494607.db2.gz DDBFTIRVAYGXDD-KRWDZBQOSA-N 1 2 416.526 2.122 40 0 HEABLO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(S(=O)(=O)Nc2ccc(C)cc2)c1 ZINC000223412435 568548029 /nfs/dbraw/zinc/54/80/29/568548029.db2.gz PXYNNAJAKVYLIZ-UHFFFAOYSA-N 1 2 403.504 2.334 40 0 HEABLO CCCc1[nH+]c2ccccc2n1CC(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 ZINC000257225461 568783508 /nfs/dbraw/zinc/78/35/08/568783508.db2.gz FGHGFNPYBLOFGB-OXJNMPFZSA-N 1 2 418.501 2.094 40 0 HEABLO O=C(C[N@H+]1CC[C@H](O)[C@]2(CCCO2)C1)Nc1ncc(Cc2ccccc2F)s1 ZINC000257233294 568785679 /nfs/dbraw/zinc/78/56/79/568785679.db2.gz GOQUHZWQDHBMBA-PXNSSMCTSA-N 1 2 405.495 2.427 40 0 HEABLO O=C(C[N@@H+]1CC[C@H](O)[C@]2(CCCO2)C1)Nc1ncc(Cc2ccccc2F)s1 ZINC000257233294 568785681 /nfs/dbraw/zinc/78/56/81/568785681.db2.gz GOQUHZWQDHBMBA-PXNSSMCTSA-N 1 2 405.495 2.427 40 0 HEABLO COc1ccc(-c2csc(NC(=O)C[N@@H+]3CC[C@H](O)[C@]4(CCCO4)C3)n2)cc1 ZINC000257318237 568809850 /nfs/dbraw/zinc/80/98/50/568809850.db2.gz VNBAZOFYUOYRQX-PXNSSMCTSA-N 1 2 403.504 2.373 40 0 HEABLO COc1ccc(-c2csc(NC(=O)C[N@H+]3CC[C@H](O)[C@]4(CCCO4)C3)n2)cc1 ZINC000257318237 568809851 /nfs/dbraw/zinc/80/98/51/568809851.db2.gz VNBAZOFYUOYRQX-PXNSSMCTSA-N 1 2 403.504 2.373 40 0 HEABLO CN(C(=O)CCCc1nc2ccc(Cl)cc2[nH]1)[C@@H]1CC[C@@H]([NH+]2CCOCC2)[C@@H]1O ZINC000257319556 568810282 /nfs/dbraw/zinc/81/02/82/568810282.db2.gz VTABSIPGMCMNQM-DBXWQHBBSA-N 1 2 420.941 2.222 40 0 HEABLO O=C(C1CC1)N1CC[N@H+](CC2CC2)[C@H](c2cn3c(cccc3N3CCOCC3)n2)C1 ZINC000306124433 568887456 /nfs/dbraw/zinc/88/74/56/568887456.db2.gz BPOCPTIYOHXNRK-FQEVSTJZSA-N 1 2 409.534 2.176 40 0 HEABLO O=C(C1CC1)N1CC[N@@H+](CC2CC2)[C@H](c2cn3c(cccc3N3CCOCC3)n2)C1 ZINC000306124433 568887457 /nfs/dbraw/zinc/88/74/57/568887457.db2.gz BPOCPTIYOHXNRK-FQEVSTJZSA-N 1 2 409.534 2.176 40 0 HEABLO COc1ncccc1-c1ccc2c(c1)[C@H]1C[N@H+](Cc3cnn(C)c3)C[C@@H]1S2(=O)=O ZINC000306138647 568900698 /nfs/dbraw/zinc/90/06/98/568900698.db2.gz SDMXYPBPLYPRSV-QUCCMNQESA-N 1 2 410.499 2.246 40 0 HEABLO COc1ncccc1-c1ccc2c(c1)[C@H]1C[N@@H+](Cc3cnn(C)c3)C[C@@H]1S2(=O)=O ZINC000306138647 568900699 /nfs/dbraw/zinc/90/06/99/568900699.db2.gz SDMXYPBPLYPRSV-QUCCMNQESA-N 1 2 410.499 2.246 40 0 HEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@@H+](Cc3ccncc3)C[C@H]2N1Cc1ccccc1 ZINC000306141661 568903285 /nfs/dbraw/zinc/90/32/85/568903285.db2.gz WDEXTHSVLOXMHB-UXHICEINSA-N 1 2 422.510 2.313 40 0 HEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@H+](Cc3ccncc3)C[C@H]2N1Cc1ccccc1 ZINC000306141661 568903287 /nfs/dbraw/zinc/90/32/87/568903287.db2.gz WDEXTHSVLOXMHB-UXHICEINSA-N 1 2 422.510 2.313 40 0 HEABLO C[C@@H](CO)Nc1nc(Nc2ccccc2I)cc(C2CC2)[nH+]1 ZINC000328981596 568971167 /nfs/dbraw/zinc/97/11/67/568971167.db2.gz GUPJFSGXTQFFPE-JTQLQIEISA-N 1 2 410.259 2.339 40 0 HEABLO OCCNc1nc(NCc2cccc(Br)c2)cc(-c2ccncc2)[nH+]1 ZINC000328998688 568972022 /nfs/dbraw/zinc/97/20/22/568972022.db2.gz JUNANBMYHIXGGW-UHFFFAOYSA-N 1 2 400.280 2.161 40 0 HEABLO CCOC(=O)N1CCN(c2nc(N(C)C)[nH+]c3c2CCN(Cc2ccccc2)C3)CC1 ZINC000012142764 132354757 /nfs/dbraw/zinc/35/47/57/132354757.db2.gz PZYUUAYEWPBKEA-UHFFFAOYSA-N 1 2 424.549 2.379 40 0 HEABLO CCc1nn2c(nnc3c2ccn(CC[NH+]2CCOCC2)c3=O)c1-c1ccccc1 ZINC000040390852 522713339 /nfs/dbraw/zinc/71/33/39/522713339.db2.gz QKMBCMZWBYIKSP-UHFFFAOYSA-N 1 2 404.474 2.001 40 0 HEABLO C[C@@H](C(=O)NCc1ccc(-n2cc[nH+]c2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000044902495 524205562 /nfs/dbraw/zinc/20/55/62/524205562.db2.gz IPAMFHFCFHLAGG-HNNXBMFYSA-N 1 2 416.478 2.482 40 0 HEABLO COc1ccc(Cn2nnnc2C[NH+]2CCC(n3nnc4cc(F)ccc43)CC2)cc1 ZINC000004895522 557610880 /nfs/dbraw/zinc/61/08/80/557610880.db2.gz YPGLCCBEYVYDPJ-UHFFFAOYSA-N 1 2 422.468 2.451 40 0 HEABLO CN(CCO)C(=O)c1cc([C@@H]2C[N@H+](Cc3ccncc3)CCO2)nc2ccccc21 ZINC000019754325 558273569 /nfs/dbraw/zinc/27/35/69/558273569.db2.gz DUZRXGGGLNXYEQ-QFIPXVFZSA-N 1 2 406.486 2.268 40 0 HEABLO CN(CCO)C(=O)c1cc([C@@H]2C[N@@H+](Cc3ccncc3)CCO2)nc2ccccc21 ZINC000019754325 558273571 /nfs/dbraw/zinc/27/35/71/558273571.db2.gz DUZRXGGGLNXYEQ-QFIPXVFZSA-N 1 2 406.486 2.268 40 0 HEABLO Cc1ccc(C)c(S(=O)(=O)Nc2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)c1 ZINC000014867943 558675373 /nfs/dbraw/zinc/67/53/73/558675373.db2.gz OLHXPDBEMKNYTI-UHFFFAOYSA-N 1 2 423.560 2.040 40 0 HEABLO COc1ccccc1[C@@H](C)NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000015967126 558764424 /nfs/dbraw/zinc/76/44/24/558764424.db2.gz HPIYFSZLADBHLX-MRXNPFEDSA-N 1 2 417.531 2.122 40 0 HEABLO Cc1csc2c(C3CCN(C(=O)CN4C(=O)NC(C)(C)C4=O)CC3)[nH+]c(C)n12 ZINC000019240553 558859166 /nfs/dbraw/zinc/85/91/66/558859166.db2.gz MNUCDIIUNSKJRP-UHFFFAOYSA-N 1 2 403.508 2.049 40 0 HEABLO Cn1ccnc1[C@@H](c1ccccc1)N1CCN(C(=O)C[N@H+](C)Cc2cccnc2)CC1 ZINC000019291307 558863907 /nfs/dbraw/zinc/86/39/07/558863907.db2.gz RUUQDWOTVVXRLU-HSZRJFAPSA-N 1 2 418.545 2.181 40 0 HEABLO Cn1ccnc1[C@@H](c1ccccc1)N1CCN(C(=O)C[N@@H+](C)Cc2cccnc2)CC1 ZINC000019291307 558863908 /nfs/dbraw/zinc/86/39/08/558863908.db2.gz RUUQDWOTVVXRLU-HSZRJFAPSA-N 1 2 418.545 2.181 40 0 HEABLO CC(C)CN1C[C@H](C(=O)N2CCN([C@@H](c3[nH+]ccn3C)c3ccccc3)CC2)CC1=O ZINC000019447111 558886504 /nfs/dbraw/zinc/88/65/04/558886504.db2.gz KNNPJBRAHLNWAM-IFMALSPDSA-N 1 2 423.561 2.158 40 0 HEABLO COc1ccc(C[N@H+]2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)cc1O ZINC000019559759 558920962 /nfs/dbraw/zinc/92/09/62/558920962.db2.gz GQYVIHACJQAGAU-UHFFFAOYSA-N 1 2 411.458 2.186 40 0 HEABLO COc1ccc(C[N@@H+]2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)cc1O ZINC000019559759 558920964 /nfs/dbraw/zinc/92/09/64/558920964.db2.gz GQYVIHACJQAGAU-UHFFFAOYSA-N 1 2 411.458 2.186 40 0 HEABLO Cc1cn2c(ncc(C(=O)NC[C@@H](c3ccc(C)cc3)[NH+]3CCOCC3)c2=O)s1 ZINC000019717090 558979424 /nfs/dbraw/zinc/97/94/24/558979424.db2.gz CCENAERGXZDQPF-SFHVURJKSA-N 1 2 412.515 2.176 40 0 HEABLO CC(C)c1ccc(CN2CCc3oc(C(=O)NC[C@@H]4C[N@H+](C)CCO4)nc3C2)cc1 ZINC000585112740 559030923 /nfs/dbraw/zinc/03/09/23/559030923.db2.gz UTLJQOAWQJBKEA-LJQANCHMSA-N 1 2 412.534 2.417 40 0 HEABLO CC(C)c1ccc(CN2CCc3oc(C(=O)NC[C@@H]4C[N@@H+](C)CCO4)nc3C2)cc1 ZINC000585112740 559030926 /nfs/dbraw/zinc/03/09/26/559030926.db2.gz UTLJQOAWQJBKEA-LJQANCHMSA-N 1 2 412.534 2.417 40 0 HEABLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(C(=O)c4ccsc4)CC3)C2=O)cs1 ZINC000096077177 559094611 /nfs/dbraw/zinc/09/46/11/559094611.db2.gz FCQATFMDKSMUPB-UHFFFAOYSA-N 1 2 404.561 2.462 40 0 HEABLO Cc1nc(CN2CC[N@H+](C)C3(CCN(C(=O)c4ccsc4)CC3)C2=O)cs1 ZINC000096077177 559094613 /nfs/dbraw/zinc/09/46/13/559094613.db2.gz FCQATFMDKSMUPB-UHFFFAOYSA-N 1 2 404.561 2.462 40 0 HEABLO C[C@H]1CCCN(c2ncc3c(n2)[C@H]2C[N@@H+](Cc4cccnc4)C[C@H]2S(=O)(=O)C3)C1 ZINC000096251974 559105613 /nfs/dbraw/zinc/10/56/13/559105613.db2.gz LUQFGGFGZDZNLC-ZYSHUDEJSA-N 1 2 413.547 2.004 40 0 HEABLO C[C@H]1CCCN(c2ncc3c(n2)[C@H]2C[N@H+](Cc4cccnc4)C[C@H]2S(=O)(=O)C3)C1 ZINC000096251974 559105614 /nfs/dbraw/zinc/10/56/14/559105614.db2.gz LUQFGGFGZDZNLC-ZYSHUDEJSA-N 1 2 413.547 2.004 40 0 HEABLO OCc1ccc(C[N@@H+]2CCC[C@H]2c2nc(-c3ccc(N4CCOCC4)nc3)no2)o1 ZINC000035425282 560080375 /nfs/dbraw/zinc/08/03/75/560080375.db2.gz CIOCAHPZSLQUQK-SFHVURJKSA-N 1 2 411.462 2.391 40 0 biogenic,in-vitro HEABLO OCc1ccc(C[N@H+]2CCC[C@H]2c2nc(-c3ccc(N4CCOCC4)nc3)no2)o1 ZINC000035425282 560080377 /nfs/dbraw/zinc/08/03/77/560080377.db2.gz CIOCAHPZSLQUQK-SFHVURJKSA-N 1 2 411.462 2.391 40 0 biogenic,in-vitro HEABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCCC3)cc2c1 ZINC000000893569 560543530 /nfs/dbraw/zinc/54/35/30/560543530.db2.gz DAISXIIGXCDSHG-PXNSSMCTSA-N 1 2 408.506 2.441 40 0 HEABLO CNC(=S)N(CC[NH+]1CCOCC1)Cc1cc2cc(C)c(Cl)cc2[nH]c1=O ZINC000019823326 560875902 /nfs/dbraw/zinc/87/59/02/560875902.db2.gz RSOAENUXXSVPBT-UHFFFAOYSA-N 1 2 408.955 2.128 40 0 HEABLO Cc1cc(OC[C@@H](O)C[NH+]2CCN(C[C@H](O)COC(C)C)CC2)cc(C)c1Cl ZINC000019366816 560885523 /nfs/dbraw/zinc/88/55/23/560885523.db2.gz XHDFSXYOJBVTGO-OALUTQOASA-N 1 2 414.974 2.100 40 0 HEABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)CCc1ccccc1 ZINC000222768176 568525881 /nfs/dbraw/zinc/52/58/81/568525881.db2.gz YBGNRNDXGRVVDJ-NRFANRHFSA-N 1 2 423.557 2.485 40 0 HEABLO CC(=O)N(Cc1ccccc1)[C@@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223049046 568535579 /nfs/dbraw/zinc/53/55/79/568535579.db2.gz TXSOMJKACZCNIB-QHCPKHFHSA-N 1 2 409.530 2.095 40 0 HEABLO COC(=O)c1cc(NC(=S)N2CC[NH+](Cc3ccco3)CC2)cc(C(=O)OC)c1 ZINC000225215259 568623795 /nfs/dbraw/zinc/62/37/95/568623795.db2.gz NSWBPXFOHZBJDP-UHFFFAOYSA-N 1 2 417.487 2.367 40 0 HEABLO C[C@@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225905999 568684893 /nfs/dbraw/zinc/68/48/93/568684893.db2.gz ZMYINOLQOOAOJW-OKILXGFUSA-N 1 2 412.991 2.231 40 0 HEABLO C[C@@H]1CN(c2ncc3c(n2)[C@]2(CC[N@H+](Cc4nccs4)C2)COC3)C[C@@H](C)O1 ZINC000253602443 568755001 /nfs/dbraw/zinc/75/50/01/568755001.db2.gz BMXZIRGMECJYSX-SXGZJXTBSA-N 1 2 401.536 2.221 40 0 HEABLO C[C@@H]1CN(c2ncc3c(n2)[C@]2(CC[N@@H+](Cc4nccs4)C2)COC3)C[C@@H](C)O1 ZINC000253602443 568755002 /nfs/dbraw/zinc/75/50/02/568755002.db2.gz BMXZIRGMECJYSX-SXGZJXTBSA-N 1 2 401.536 2.221 40 0 HEABLO C[C@@H]1CN(c2ncc3c(n2)[C@]2(CC[N@H+](Cc4nccs4)C2)COC3)C[C@H](C)O1 ZINC000253602438 568755104 /nfs/dbraw/zinc/75/51/04/568755104.db2.gz BMXZIRGMECJYSX-MDOVXXIYSA-N 1 2 401.536 2.221 40 0 HEABLO C[C@@H]1CN(c2ncc3c(n2)[C@]2(CC[N@@H+](Cc4nccs4)C2)COC3)C[C@H](C)O1 ZINC000253602438 568755107 /nfs/dbraw/zinc/75/51/07/568755107.db2.gz BMXZIRGMECJYSX-MDOVXXIYSA-N 1 2 401.536 2.221 40 0 HEABLO CC(C)C(=O)N1CCCC[C@H]1c1nnc(C2CCN(C(=O)Cn3cc[nH+]c3)CC2)o1 ZINC000257296599 568803315 /nfs/dbraw/zinc/80/33/15/568803315.db2.gz RDMRSDGNBDJQQS-KRWDZBQOSA-N 1 2 414.510 2.382 40 0 HEABLO Cc1nn(C)c(C)c1C[N@@H+]1CCO[C@@](COc2cccc(Cl)c2)(CC(N)=O)C1 ZINC000257303694 568805636 /nfs/dbraw/zinc/80/56/36/568805636.db2.gz SIHZRFVGJLWMDV-FQEVSTJZSA-N 1 2 406.914 2.216 40 0 HEABLO Cc1nn(C)c(C)c1C[N@H+]1CCO[C@@](COc2cccc(Cl)c2)(CC(N)=O)C1 ZINC000257303694 568805638 /nfs/dbraw/zinc/80/56/38/568805638.db2.gz SIHZRFVGJLWMDV-FQEVSTJZSA-N 1 2 406.914 2.216 40 0 HEABLO OCCCNc1nc(NC[C@H]2CCCO2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329003865 568972179 /nfs/dbraw/zinc/97/21/79/568972179.db2.gz KOPNZDQZUFWVQF-OAHLLOKOSA-N 1 2 412.412 2.271 40 0 HEABLO C[NH+]1CCN(S(=O)(=O)c2ccc(C3N=NC(=S)N3c3ccccc3)cc2)CC1 ZINC000013534634 569004678 /nfs/dbraw/zinc/00/46/78/569004678.db2.gz KUBKKEVVQVYLER-UHFFFAOYSA-N 1 2 415.544 2.159 40 0 HEABLO O[C@@H](COc1ccc(C2N=NC(=S)N2c2ccccc2)cc1)C[NH+]1CCOCC1 ZINC000026781639 569047851 /nfs/dbraw/zinc/04/78/51/569047851.db2.gz NLJYMQNEFINNMV-GOSISDBHSA-N 1 2 412.515 2.295 40 0 HEABLO COc1ccc(/C=C/C(=O)Nc2c[nH+]c(N3CCOCC3)nc2N(C)C)cc1OC ZINC000224360841 569059828 /nfs/dbraw/zinc/05/98/28/569059828.db2.gz WCVAWRWHNSQURX-SOFGYWHQSA-N 1 2 413.478 2.048 40 0 HEABLO Cc1nnc(C)n1N1C[NH+]=C2N[C@@H]([C@@H]3CC=CCC3)n3c4ccccc4nc3N2C1 ZINC000226313387 569285072 /nfs/dbraw/zinc/28/50/72/569285072.db2.gz HKWAVFZWXZLTSN-VQIMIIECSA-N 1 2 403.494 2.432 40 0 HEABLO Cc1ncc(C(=O)NCc2ccc(F)cc2)c([C@@H]2CCCC[N@H+]2CC(=O)N(C)C)n1 ZINC000019766956 558278957 /nfs/dbraw/zinc/27/89/57/558278957.db2.gz QNPYXJOULJRIMR-IBGZPJMESA-N 1 2 413.497 2.469 40 0 HEABLO Cc1ncc(C(=O)NCc2ccc(F)cc2)c([C@@H]2CCCC[N@@H+]2CC(=O)N(C)C)n1 ZINC000019766956 558278960 /nfs/dbraw/zinc/27/89/60/558278960.db2.gz QNPYXJOULJRIMR-IBGZPJMESA-N 1 2 413.497 2.469 40 0 HEABLO CCNc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)CCC2 ZINC000020801770 558415502 /nfs/dbraw/zinc/41/55/02/558415502.db2.gz UYVVXBNIMKJVBK-UHFFFAOYSA-N 1 2 409.490 2.478 40 0 HEABLO O=C(COc1ccc(S(=O)(=O)NC2CCCCC2)cc1)NCCCn1cc[nH+]c1 ZINC000016428883 558791039 /nfs/dbraw/zinc/79/10/39/558791039.db2.gz KDJSWJXLOXRFRY-UHFFFAOYSA-N 1 2 420.535 2.079 40 0 HEABLO Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@@H](C)[NH+]3CCOCC3)C1)N2 ZINC000019127291 558844775 /nfs/dbraw/zinc/84/47/75/558844775.db2.gz JSXJJYRXQCTGEA-WCXIOVBPSA-N 1 2 411.497 2.141 40 0 HEABLO Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)[C@H](C)[NH+]3CCOCC3)C1)N2 ZINC000019127303 558844953 /nfs/dbraw/zinc/84/49/53/558844953.db2.gz JSXJJYRXQCTGEA-LUKYLMHMSA-N 1 2 411.497 2.141 40 0 HEABLO Cc1c(S(=O)(=O)N2CC[NH+](CCCOc3cccc(C)c3C)CC2)cnn1C ZINC000019235728 558854860 /nfs/dbraw/zinc/85/48/60/558854860.db2.gz JYQLHNUJNWNAFM-UHFFFAOYSA-N 1 2 406.552 2.121 40 0 HEABLO Cc1csc2c(C3CCN(C(=O)COCCN4CCCC4=O)CC3)[nH+]c(C)n12 ZINC000019240555 558859153 /nfs/dbraw/zinc/85/91/53/558859153.db2.gz SZZSCRSTMLGYIJ-UHFFFAOYSA-N 1 2 404.536 2.358 40 0 HEABLO COc1cccc(CC(=O)N2CC[NH+](Cc3cc(-c4ccncc4)nn3C)CC2)c1 ZINC000019289054 558861952 /nfs/dbraw/zinc/86/19/52/558861952.db2.gz OIWQVIVJBSKHHR-UHFFFAOYSA-N 1 2 405.502 2.378 40 0 HEABLO c1nnc2n1CCN(c1nc(N3CCCC3)nc3c1C[N@H+](Cc1ccccc1)CC3)C2 ZINC000019372328 558879611 /nfs/dbraw/zinc/87/96/11/558879611.db2.gz MLQADPZIWYJXFF-UHFFFAOYSA-N 1 2 416.533 2.247 40 0 HEABLO c1nnc2n1CCN(c1nc(N3CCCC3)nc3c1C[N@@H+](Cc1ccccc1)CC3)C2 ZINC000019372328 558879612 /nfs/dbraw/zinc/87/96/12/558879612.db2.gz MLQADPZIWYJXFF-UHFFFAOYSA-N 1 2 416.533 2.247 40 0 HEABLO CC(C)[N@@H+]1CCc2nc3cc([C@H]4CCCN(S(=O)(=O)C(C)C)C4)[nH]n3c(=O)c2C1 ZINC000019448095 558886744 /nfs/dbraw/zinc/88/67/44/558886744.db2.gz NLTXELKLMWZWSE-HNNXBMFYSA-N 1 2 421.567 2.119 40 0 HEABLO CC(C)[N@H+]1CCc2nc3cc([C@H]4CCCN(S(=O)(=O)C(C)C)C4)[nH]n3c(=O)c2C1 ZINC000019448095 558886745 /nfs/dbraw/zinc/88/67/45/558886745.db2.gz NLTXELKLMWZWSE-HNNXBMFYSA-N 1 2 421.567 2.119 40 0 HEABLO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C2)cc1O ZINC000072347248 558943850 /nfs/dbraw/zinc/94/38/50/558943850.db2.gz CCSJXANYSZECEG-OKILXGFUSA-N 1 2 400.479 2.068 40 0 HEABLO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C2)cc1O ZINC000072347248 558943853 /nfs/dbraw/zinc/94/38/53/558943853.db2.gz CCSJXANYSZECEG-OKILXGFUSA-N 1 2 400.479 2.068 40 0 HEABLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCSc3ccccc3)c2)CC1 ZINC000061083042 558944394 /nfs/dbraw/zinc/94/43/94/558944394.db2.gz LDQFBIWYWYSBCR-UHFFFAOYSA-N 1 2 419.572 2.145 40 0 HEABLO CC(=O)N1CCC(c2nc3c(c(N(C)CCc4ccccn4)n2)C[N@H+](C)CC3)CC1 ZINC000072372296 558959708 /nfs/dbraw/zinc/95/97/08/558959708.db2.gz LWFWOPBUNRAKCC-UHFFFAOYSA-N 1 2 408.550 2.264 40 0 HEABLO CC(=O)N1CCC(c2nc3c(c(N(C)CCc4ccccn4)n2)C[N@@H+](C)CC3)CC1 ZINC000072372296 558959710 /nfs/dbraw/zinc/95/97/10/558959710.db2.gz LWFWOPBUNRAKCC-UHFFFAOYSA-N 1 2 408.550 2.264 40 0 HEABLO Cc1nc(CC(=O)N2CCC[C@H]2c2ccc(C(=O)N3CC[NH+](C)CC3)cn2)cs1 ZINC000019708179 558970371 /nfs/dbraw/zinc/97/03/71/558970371.db2.gz UZEORGDFIOKFDL-IBGZPJMESA-N 1 2 413.547 2.140 40 0 HEABLO Cc1nn(C)cc1-c1cc(C(=O)NC[C@H](c2ccc(C)cc2)[NH+]2CCOCC2)[nH]n1 ZINC000019718757 558982182 /nfs/dbraw/zinc/98/21/82/558982182.db2.gz URPUAGWMMYDMGR-OAQYLSRUSA-N 1 2 408.506 2.230 40 0 HEABLO CC[N@@H+]1CCn2c(-c3cnn(C)c3)cnc2C12CCN(C(=O)c1cc(C)on1)CC2 ZINC000096144978 559097016 /nfs/dbraw/zinc/09/70/16/559097016.db2.gz ZVYXOGPYDGTWKU-UHFFFAOYSA-N 1 2 409.494 2.047 40 0 HEABLO CC[N@H+]1CCn2c(-c3cnn(C)c3)cnc2C12CCN(C(=O)c1cc(C)on1)CC2 ZINC000096144978 559097017 /nfs/dbraw/zinc/09/70/17/559097017.db2.gz ZVYXOGPYDGTWKU-UHFFFAOYSA-N 1 2 409.494 2.047 40 0 HEABLO Cc1nc2nnc3ccc(C(=O)NCC[NH+]4CCOCC4)cc3c2n1-c1ccccc1 ZINC000096146623 559098031 /nfs/dbraw/zinc/09/80/31/559098031.db2.gz ATFAFHIOZHBZLP-UHFFFAOYSA-N 1 2 416.485 2.339 40 0 HEABLO O=C(NCC[NH+]1CCOCC1)c1ccn(-c2ccc3ccc(-c4ccncc4)cn32)n1 ZINC000096155361 559099586 /nfs/dbraw/zinc/09/95/86/559099586.db2.gz JKWLWQDFFKYKRP-UHFFFAOYSA-N 1 2 416.485 2.249 40 0 HEABLO COc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCCCC3)c(=O)[nH]c2c1 ZINC000000890401 560542354 /nfs/dbraw/zinc/54/23/54/560542354.db2.gz UFKUAEGGHIZSEJ-YLJYHZDGSA-N 1 2 424.505 2.278 40 0 HEABLO COc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCCCC3)c(=O)[nH]c2c1 ZINC000000890399 560542380 /nfs/dbraw/zinc/54/23/80/560542380.db2.gz UFKUAEGGHIZSEJ-XLIONFOSSA-N 1 2 424.505 2.278 40 0 HEABLO Cc1nnc(C)n1N1C[NH+]=C2N[C@@H]([C@H]3CC=CCC3)n3c4ccccc4nc3N2C1 ZINC000020556156 568456025 /nfs/dbraw/zinc/45/60/25/568456025.db2.gz HKWAVFZWXZLTSN-QFBILLFUSA-N 1 2 403.494 2.432 40 0 HEABLO C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)CCCN3C(=O)c2ccc(F)cc2)CC1 ZINC000020766924 568459108 /nfs/dbraw/zinc/45/91/08/568459108.db2.gz MEWQLVBQCYIGBC-UHFFFAOYSA-N 1 2 417.506 2.355 40 0 HEABLO CC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223049112 568535613 /nfs/dbraw/zinc/53/56/13/568535613.db2.gz TXSOMJKACZCNIB-HSZRJFAPSA-N 1 2 409.530 2.095 40 0 HEABLO Cc1ccc(C(=O)N2CC[C@]3(C2)COCc2cnc(NCc4c[nH+]cn4C)nc23)cc1 ZINC000248021181 568747038 /nfs/dbraw/zinc/74/70/38/568747038.db2.gz IBNNKJSGOPEUHL-QHCPKHFHSA-N 1 2 418.501 2.445 40 0 HEABLO Cc1cc(C)nc(Nc2cc(C)[nH+]c([C@H]3CN(C(=O)CN4CCCC4=O)CCO3)c2)n1 ZINC000257311307 568807765 /nfs/dbraw/zinc/80/77/65/568807765.db2.gz UIVWCNWUSKEXJG-LJQANCHMSA-N 1 2 424.505 2.063 40 0 HEABLO c1ccc2c(c1)nc1n2[C@@H]([C@@H]2CC=CCC2)NC2=NCN(CC[NH+]3CCOCC3)CN12 ZINC000226313207 569285020 /nfs/dbraw/zinc/28/50/20/569285020.db2.gz PPLXVXULBDMRMN-NQIIRXRSSA-N 1 2 421.549 2.220 40 0 HEABLO CC[C@]1(C(=O)OC)[NH2+][C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 ZINC000245230332 569313883 /nfs/dbraw/zinc/31/38/83/569313883.db2.gz PMBKQMSRWLMIHT-XWQURZDVSA-N 1 2 408.454 2.473 40 0 HEABLO COC(=O)COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1C ZINC000107814329 569353011 /nfs/dbraw/zinc/35/30/11/569353011.db2.gz UJIJZJOXSNDHOD-UHFFFAOYSA-N 1 2 418.515 2.053 40 0 HEABLO CCn1cc(C[NH+]2CCN(c3c(F)cccc3[C@@H](O)c3nccn3C)CC2)c(C)n1 ZINC000012143393 132355116 /nfs/dbraw/zinc/35/51/16/132355116.db2.gz CGWIGOBXYYJBBB-OAQYLSRUSA-N 1 2 412.513 2.488 40 0 HEABLO Cc1ccc(CN(C)C(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000045825084 524382180 /nfs/dbraw/zinc/38/21/80/524382180.db2.gz VWJRWRFFUJTJMJ-UHFFFAOYSA-N 1 2 401.532 2.203 40 0 HEABLO Cc1nn2c(nnc3c2ccn(CC[NH+]2CCOCC2)c3=O)c1-c1ccc(Cl)cc1 ZINC000040396062 526313691 /nfs/dbraw/zinc/31/36/91/526313691.db2.gz BSDOBELXEANRDN-UHFFFAOYSA-N 1 2 424.892 2.400 40 0 HEABLO CC[NH+]1CCN(S(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)CC1 ZINC000408605817 557518113 /nfs/dbraw/zinc/51/81/13/557518113.db2.gz NNDKZLKUYHHUCE-QGZVFWFLSA-N 1 2 423.579 2.229 40 0 HEABLO COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N@H+]3C[C@H]2C[C@H](O)[C@@H]1OC ZINC000004896864 557610877 /nfs/dbraw/zinc/61/08/77/557610877.db2.gz MDJQWFFIUHUJSB-KEQYJKHUSA-N 1 2 414.502 2.281 40 0 HEABLO COC(=O)[C@@H]1[C@@H]2C[C@@H]3c4[nH]c5cc(OC)ccc5c4CC[N@@H+]3C[C@H]2C[C@H](O)[C@@H]1OC ZINC000004896864 557610878 /nfs/dbraw/zinc/61/08/78/557610878.db2.gz MDJQWFFIUHUJSB-KEQYJKHUSA-N 1 2 414.502 2.281 40 0 HEABLO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)[NH+]2C[C@@H](C)O[C@H](C)C2)ccc1C ZINC000036329875 557847264 /nfs/dbraw/zinc/84/72/64/557847264.db2.gz JVUCHMAVBRTZSM-BRWVUGGUSA-N 1 2 411.568 2.462 40 0 HEABLO Cc1[nH+]c(C2CCN(C(=O)CCN3C(=O)NC(C)(C)C3=O)CC2)c2sccn12 ZINC000012087539 558322402 /nfs/dbraw/zinc/32/24/02/558322402.db2.gz RSNPUUQVNMVZFZ-UHFFFAOYSA-N 1 2 403.508 2.131 40 0 HEABLO O=C1CCCN1c1ccc(S(=O)(=O)NC2(C[NH+]3CCOCC3)CCCCC2)cc1 ZINC000036741449 558802188 /nfs/dbraw/zinc/80/21/88/558802188.db2.gz LDFWGLODZLLQFT-UHFFFAOYSA-N 1 2 421.563 2.127 40 0 HEABLO COc1ccc(S(=O)(=O)NCc2ccccc2-n2cc[nH+]c2)cc1NC(C)=O ZINC000019022207 558837938 /nfs/dbraw/zinc/83/79/38/558837938.db2.gz DLZDHFFNXKWDOU-UHFFFAOYSA-N 1 2 400.460 2.318 40 0 HEABLO COc1ccccc1CC(=O)N1CC[NH+](Cc2cc(-c3ccncc3)nn2C)CC1 ZINC000019289057 558861926 /nfs/dbraw/zinc/86/19/26/558861926.db2.gz ATORCTFWEAKPAU-UHFFFAOYSA-N 1 2 405.502 2.378 40 0 HEABLO CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)NCC[NH+]1CCOCC1 ZINC000068605699 558863879 /nfs/dbraw/zinc/86/38/79/558863879.db2.gz TUTLDPLOLXQQJH-LJQANCHMSA-N 1 2 416.522 2.052 40 0 HEABLO CCCn1cc(S(=O)(=O)N[C@H](c2[nH+]ccn2C)c2cccc(OC)c2)c(C)n1 ZINC000019526057 558907456 /nfs/dbraw/zinc/90/74/56/558907456.db2.gz IQXVVIOKOGNBHT-SFHVURJKSA-N 1 2 403.508 2.412 40 0 HEABLO Cc1cccn2cc(-c3cccc(NC(=O)CN(C)[C@@H]4CCS(=O)(=O)C4)c3)[nH+]c12 ZINC000019716096 558977745 /nfs/dbraw/zinc/97/77/45/558977745.db2.gz SDCNJRCYIVCNQO-GOSISDBHSA-N 1 2 412.515 2.367 40 0 HEABLO Cn1nc(C(=O)N2CCC[C@@]3(C2)COCC[N@H+](Cc2cc[nH]n2)C3)c2ccccc21 ZINC000096076406 559094587 /nfs/dbraw/zinc/09/45/87/559094587.db2.gz GXLWKGABSCYHQY-JOCHJYFZSA-N 1 2 408.506 2.051 40 0 HEABLO Cn1nc(C(=O)N2CCC[C@@]3(C2)COCC[N@@H+](Cc2cc[nH]n2)C3)c2ccccc21 ZINC000096076406 559094589 /nfs/dbraw/zinc/09/45/89/559094589.db2.gz GXLWKGABSCYHQY-JOCHJYFZSA-N 1 2 408.506 2.051 40 0 HEABLO C[C@@H]1C[C@H]1C(=O)N1CCC2(CC1)C(=O)N(c1cnn(C)c1)CC[N@H+]2Cc1ccccc1 ZINC000096230356 559103024 /nfs/dbraw/zinc/10/30/24/559103024.db2.gz HNFAXQMBNFBNQK-WIYYLYMNSA-N 1 2 421.545 2.286 40 0 HEABLO C[C@@H]1C[C@H]1C(=O)N1CCC2(CC1)C(=O)N(c1cnn(C)c1)CC[N@@H+]2Cc1ccccc1 ZINC000096230356 559103025 /nfs/dbraw/zinc/10/30/25/559103025.db2.gz HNFAXQMBNFBNQK-WIYYLYMNSA-N 1 2 421.545 2.286 40 0 HEABLO O=S1(=O)Cc2cnc(NCc3ccccn3)nc2[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC000096252103 559105680 /nfs/dbraw/zinc/10/56/80/559105680.db2.gz YVTQPVRDLNCDQH-VQTJNVASSA-N 1 2 421.526 2.380 40 0 HEABLO O=S1(=O)Cc2cnc(NCc3ccccn3)nc2[C@H]2C[N@@H+](Cc3ccccc3)C[C@H]21 ZINC000096252103 559105681 /nfs/dbraw/zinc/10/56/81/559105681.db2.gz YVTQPVRDLNCDQH-VQTJNVASSA-N 1 2 421.526 2.380 40 0 HEABLO O=C(Oc1c(O)n(-c2cc[nH+]cc2)c(O)c1OC(=O)c1ccccc1)c1ccccc1 ZINC000409305630 560708900 /nfs/dbraw/zinc/70/89/00/560708900.db2.gz NFWRRDJVZUFUMR-OALUTQOASA-N 1 2 416.389 2.406 40 0 HEABLO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1C)[NH2+][C@@]2(Cc1ccc(O)cc1)C(=O)OC ZINC000100420824 560724579 /nfs/dbraw/zinc/72/45/79/560724579.db2.gz CSISWKHZIPHEHU-AZXNSQLWSA-N 1 2 422.481 2.121 40 0 HEABLO Cc1cc(OC[C@H](O)C[NH+]2CCN(C[C@H](O)COC(C)C)CC2)cc(C)c1Cl ZINC000019369037 560885565 /nfs/dbraw/zinc/88/55/65/560885565.db2.gz XHDFSXYOJBVTGO-RBUKOAKNSA-N 1 2 414.974 2.100 40 0 HEABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N1CCc2ccccc2C1 ZINC000220009243 568501231 /nfs/dbraw/zinc/50/12/31/568501231.db2.gz XPKVLYAEBJIWTM-UHFFFAOYSA-N 1 2 413.543 2.130 40 0 HEABLO Cc1ccc(S(=O)(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000223641351 568554582 /nfs/dbraw/zinc/55/45/82/568554582.db2.gz VILIBDNWOLVHRT-UHFFFAOYSA-N 1 2 423.560 2.040 40 0 HEABLO Cc1cc(C)n(C)c(=O)c1C(=O)N1CC[C@@H](c2ncncc2-c2cc[nH+]c(N)c2)C1 ZINC000257203840 568777181 /nfs/dbraw/zinc/77/71/81/568777181.db2.gz ARWXHANVFLDZGR-MRXNPFEDSA-N 1 2 404.474 2.066 40 0 HEABLO COc1ccc([C@@H]2CN(CC(=O)Nc3ccc4c(c3)oc(=O)n4C)CC[N@@H+]2C)cc1 ZINC000257220505 568782025 /nfs/dbraw/zinc/78/20/25/568782025.db2.gz DLBFVSVCBGTUKE-IBGZPJMESA-N 1 2 410.474 2.067 40 0 HEABLO COc1ccc([C@@H]2CN(CC(=O)Nc3ccc4c(c3)oc(=O)n4C)CC[N@H+]2C)cc1 ZINC000257220505 568782026 /nfs/dbraw/zinc/78/20/26/568782026.db2.gz DLBFVSVCBGTUKE-IBGZPJMESA-N 1 2 410.474 2.067 40 0 HEABLO Cc1nn(C)c(C)c1C[N@@H+]1CCO[C@](COc2cccc(Cl)c2)(CC(N)=O)C1 ZINC000257303695 568805684 /nfs/dbraw/zinc/80/56/84/568805684.db2.gz SIHZRFVGJLWMDV-HXUWFJFHSA-N 1 2 406.914 2.216 40 0 HEABLO Cc1nn(C)c(C)c1C[N@H+]1CCO[C@](COc2cccc(Cl)c2)(CC(N)=O)C1 ZINC000257303695 568805686 /nfs/dbraw/zinc/80/56/86/568805686.db2.gz SIHZRFVGJLWMDV-HXUWFJFHSA-N 1 2 406.914 2.216 40 0 HEABLO Cn1c[nH+]cc1CNc1ncc2c(n1)[C@]1(CCN(C(=O)C3CCCCC3)C1)COC2 ZINC000306126334 568889031 /nfs/dbraw/zinc/88/90/31/568889031.db2.gz DSYDVYJOJBBUON-QFIPXVFZSA-N 1 2 410.522 2.403 40 0 HEABLO CCCS(=O)(=O)N1C[C@H](c2cn(C(C)C)c[nH+]2)[C@]2(CCN(CC3CC3)C2=O)C1 ZINC000306132593 568894841 /nfs/dbraw/zinc/89/48/41/568894841.db2.gz LNAQIHUOQGTVAV-XLIONFOSSA-N 1 2 408.568 2.232 40 0 HEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@@H+](Cc3ccncc3)C[C@@H]2N1Cc1ccccc1 ZINC000306141662 568903208 /nfs/dbraw/zinc/90/32/08/568903208.db2.gz WDEXTHSVLOXMHB-VQTJNVASSA-N 1 2 422.510 2.313 40 0 HEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@H+](Cc3ccncc3)C[C@@H]2N1Cc1ccccc1 ZINC000306141662 568903210 /nfs/dbraw/zinc/90/32/10/568903210.db2.gz WDEXTHSVLOXMHB-VQTJNVASSA-N 1 2 422.510 2.313 40 0 HEABLO Cc1ncsc1C(=O)N[C@@H]1CCCC[C@]12C[N@H+](Cc1ncccc1O)CCO2 ZINC000306142548 568904274 /nfs/dbraw/zinc/90/42/74/568904274.db2.gz XCQAWEIMGDWUOX-XLIONFOSSA-N 1 2 402.520 2.496 40 0 HEABLO Cc1ncsc1C(=O)N[C@@H]1CCCC[C@]12C[N@@H+](Cc1ncccc1O)CCO2 ZINC000306142548 568904275 /nfs/dbraw/zinc/90/42/75/568904275.db2.gz XCQAWEIMGDWUOX-XLIONFOSSA-N 1 2 402.520 2.496 40 0 HEABLO COC(=O)c1ccc(Nc2cc(-c3ccccc3)[nH+]c(N[C@H](C)CO)n2)cc1OC ZINC000328997936 568971976 /nfs/dbraw/zinc/97/19/76/568971976.db2.gz JQOLDOITVXYHHO-CQSZACIVSA-N 1 2 408.458 2.319 40 0 HEABLO OCCNc1nc(NCc2cccc(Br)c2)cc(-c2cccnc2)[nH+]1 ZINC000329046518 568974527 /nfs/dbraw/zinc/97/45/27/568974527.db2.gz UBPKMBUYBGCVFY-UHFFFAOYSA-N 1 2 400.280 2.161 40 0 HEABLO O=C(N[C@H]1CS(=O)(=O)C[C@H]1[NH2+]Cc1ccccc1Cl)C(Cl)(Cl)Cl ZINC000575421063 569025750 /nfs/dbraw/zinc/02/57/50/569025750.db2.gz MUOBQWGFPQIWDU-MNOVXSKESA-N 1 2 420.145 2.082 40 0 HEABLO Cc1ccc2c(c1)C[N@H+](C)C[C@]1(CCCN(C(=O)C[C@H]3CCS(=O)(=O)C3)C1)O2 ZINC000247962315 569315945 /nfs/dbraw/zinc/31/59/45/569315945.db2.gz FOGANOVRUKIBBY-UTKZUKDTSA-N 1 2 406.548 2.005 40 0 HEABLO Cc1ccc2c(c1)C[N@@H+](C)C[C@]1(CCCN(C(=O)C[C@H]3CCS(=O)(=O)C3)C1)O2 ZINC000247962315 569315943 /nfs/dbraw/zinc/31/59/43/569315943.db2.gz FOGANOVRUKIBBY-UTKZUKDTSA-N 1 2 406.548 2.005 40 0 HEABLO Cc1cc(C)nc(Nc2nccnc2C2CCN(C(=O)C=Cc3c[nH]c[nH+]3)CC2)n1 ZINC000585292010 571306228 /nfs/dbraw/zinc/30/62/28/571306228.db2.gz WREDDIKDUOTBLM-ONEGZZNKSA-N 1 2 404.478 2.770 40 0 HEABLO CS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(F)c(F)c1 ZINC000044880241 525149909 /nfs/dbraw/zinc/14/99/09/525149909.db2.gz XABBJMDMNOALDR-UHFFFAOYSA-N 1 2 420.441 2.233 40 0 HEABLO C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408591040 557503100 /nfs/dbraw/zinc/50/31/00/557503100.db2.gz INXXFGSSQOVRLO-UFUQCMIWSA-N 1 2 413.543 2.211 40 0 HEABLO COC(=O)c1ccc(C)c(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)c1 ZINC000029973046 558725098 /nfs/dbraw/zinc/72/50/98/558725098.db2.gz TZTUDRQJQMSDTL-UHFFFAOYSA-N 1 2 418.515 2.092 40 0 HEABLO O=C(c1ccc(Cn2cc[nH+]c2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000030947310 558746704 /nfs/dbraw/zinc/74/67/04/558746704.db2.gz VPJJNPBHYMFGET-UHFFFAOYSA-N 1 2 410.499 2.078 40 0 HEABLO Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@H]1CCCN(C(=O)[C@@H](C)[NH+]3CCOCC3)C1)N2 ZINC000019127299 558844704 /nfs/dbraw/zinc/84/47/04/558844704.db2.gz JSXJJYRXQCTGEA-LTIDMASMSA-N 1 2 411.497 2.141 40 0 HEABLO Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H]([C@@H]1CCCN(C(=O)[C@H](C)[NH+]3CCOCC3)C1)N2 ZINC000019127295 558844745 /nfs/dbraw/zinc/84/47/45/558844745.db2.gz JSXJJYRXQCTGEA-VVLHAWIVSA-N 1 2 411.497 2.141 40 0 HEABLO Cc1[nH+]c([C@H]2CCCN(C(=O)c3ccc(S(N)(=O)=O)cc3)C2)c2sccn12 ZINC000019240762 558859163 /nfs/dbraw/zinc/85/91/63/558859163.db2.gz KMHZEMFXZMLZSM-AWEZNQCLSA-N 1 2 404.517 2.371 40 0 HEABLO O=C(Cn1cc[nH+]c1)N1CCO[C@H](c2nc(Cc3cccc(C(F)(F)F)c3)no2)C1 ZINC000019293324 558865059 /nfs/dbraw/zinc/86/50/59/558865059.db2.gz NZQGBQJIARGIMK-HNNXBMFYSA-N 1 2 421.379 2.476 40 0 HEABLO CC(C)CN1C[C@@H](C(=O)N2CCN([C@@H](c3[nH+]ccn3C)c3ccccc3)CC2)CC1=O ZINC000019447108 558886459 /nfs/dbraw/zinc/88/64/59/558886459.db2.gz KNNPJBRAHLNWAM-RBBKRZOGSA-N 1 2 423.561 2.158 40 0 HEABLO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2coc4ccccc4c2=O)C3)C[C@H](C)O1 ZINC000072335578 558936692 /nfs/dbraw/zinc/93/66/92/558936692.db2.gz QWDKNMLYYNCKCZ-GASCZTMLSA-N 1 2 422.485 2.048 40 0 HEABLO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2coc4ccccc4c2=O)C3)C[C@H](C)O1 ZINC000072335578 558936694 /nfs/dbraw/zinc/93/66/94/558936694.db2.gz QWDKNMLYYNCKCZ-GASCZTMLSA-N 1 2 422.485 2.048 40 0 HEABLO COc1ccc(NC(=O)C[NH+]2CCC(Nc3nc4c(c(=O)[nH]3)CCCC4)CC2)cc1 ZINC000072341828 558940064 /nfs/dbraw/zinc/94/00/64/558940064.db2.gz PZFXVACXOITWJV-UHFFFAOYSA-N 1 2 411.506 2.172 40 0 HEABLO COc1cc(C[N@@H+]2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc(OC)c1 ZINC000072347264 558944143 /nfs/dbraw/zinc/94/41/43/558944143.db2.gz ZEVRSMQUTLAZQO-GJZGRUSLSA-N 1 2 414.506 2.371 40 0 HEABLO COc1cc(C[N@H+]2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc(OC)c1 ZINC000072347264 558944145 /nfs/dbraw/zinc/94/41/45/558944145.db2.gz ZEVRSMQUTLAZQO-GJZGRUSLSA-N 1 2 414.506 2.371 40 0 HEABLO Cc1nc(CC(=O)N2CCC[C@@H]2c2ccc(C(=O)N3CC[NH+](C)CC3)cn2)cs1 ZINC000019708180 558970421 /nfs/dbraw/zinc/97/04/21/558970421.db2.gz UZEORGDFIOKFDL-LJQANCHMSA-N 1 2 413.547 2.140 40 0 HEABLO CCCS(=O)(=O)N1CCC2(CCn3c(-c4ccc(C(N)=O)cc4)c[nH+]c32)CC1 ZINC000096080105 559094794 /nfs/dbraw/zinc/09/47/94/559094794.db2.gz OQUBLYIFNCQAPN-UHFFFAOYSA-N 1 2 402.520 2.126 40 0 HEABLO CC(C)n1c[nH+]c2c1[C@@H](C(=O)NCCc1ccccn1)N(C(=O)c1cccnc1)CC2 ZINC000096147271 559098422 /nfs/dbraw/zinc/09/84/22/559098422.db2.gz YUWHORVXOFCFGL-NRFANRHFSA-N 1 2 418.501 2.353 40 0 HEABLO Cn1cc(-c2cnc(-c3cccc(F)c3)nc2)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000096147667 559098707 /nfs/dbraw/zinc/09/87/07/559098707.db2.gz NKTJONHPBRGHGK-UHFFFAOYSA-N 1 2 409.465 2.350 40 0 HEABLO Cc1cc(C)cc(C(=O)N2CCc3[nH+]c(N4CCOCC4)nc(N(C)C)c3CC2)c1 ZINC000096254877 559105851 /nfs/dbraw/zinc/10/58/51/559105851.db2.gz QMLBPTOKPPAOQE-UHFFFAOYSA-N 1 2 409.534 2.237 40 0 HEABLO O=C(NC1CC[NH+]([C@@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1)c1ccc(F)cc1 ZINC000100219407 559132192 /nfs/dbraw/zinc/13/21/92/559132192.db2.gz RTCNZYLBLZGFGQ-LJQANCHMSA-N 1 2 413.424 2.491 40 0 HEABLO COCC(=O)N[C@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)[N@H+](C)C1 ZINC000020464071 560092740 /nfs/dbraw/zinc/09/27/40/560092740.db2.gz XQJXPVFUGBNMGJ-AAEUAGOBSA-N 1 2 400.357 2.143 40 0 biogenic,in-vitro HEABLO COCC(=O)N[C@H]1C[C@@H](c2nc(-c3ccc(OC(F)(F)F)cc3)no2)[N@@H+](C)C1 ZINC000020464071 560092741 /nfs/dbraw/zinc/09/27/41/560092741.db2.gz XQJXPVFUGBNMGJ-AAEUAGOBSA-N 1 2 400.357 2.143 40 0 biogenic,in-vitro HEABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCCC3)cc2c1 ZINC000000893571 560543473 /nfs/dbraw/zinc/54/34/73/560543473.db2.gz DAISXIIGXCDSHG-FXAWDEMLSA-N 1 2 408.506 2.441 40 0 HEABLO COc1cc2cc([C@H](c3nnnn3C(C)(C)C)[NH+]3CCCC3)c(=O)[nH]c2cc1OC ZINC000001222814 560571930 /nfs/dbraw/zinc/57/19/30/560571930.db2.gz HZIKSNXQJPNOFN-GOSISDBHSA-N 1 2 412.494 2.472 40 0 HEABLO CCOC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000100420427 560724534 /nfs/dbraw/zinc/72/45/34/560724534.db2.gz DGAIGWIEGQQYBQ-CMCWBKRRSA-N 1 2 422.481 2.121 40 0 HEABLO CCCCOC(=O)c1ccc(N2C(=O)C[C@@H]([NH+]3CCC4(CC3)OCCO4)C2=O)cc1 ZINC000009288799 560757853 /nfs/dbraw/zinc/75/78/53/560757853.db2.gz RQHKLVQPABFYRT-GOSISDBHSA-N 1 2 416.474 2.114 40 0 HEABLO O=C(CCn1cnc2c3cc(F)ccc3[nH]c2c1=O)N1CCN(c2cccc[nH+]2)CC1 ZINC000014001278 560837283 /nfs/dbraw/zinc/83/72/83/560837283.db2.gz DJDSKTGXNDJONU-UHFFFAOYSA-N 1 2 420.448 2.151 40 0 HEABLO O=C(c1ccccc1F)N1C[C@@H]2COCCN2C2(C[NH+](Cc3ccccc3F)C2)C1 ZINC000604381642 568489270 /nfs/dbraw/zinc/48/92/70/568489270.db2.gz IWQPHOPZWOCCMA-GOSISDBHSA-N 1 2 413.468 2.376 40 0 biogenic,in-vitro HEABLO COc1ccc(S(=O)(=O)N2CCCC2)cc1NC(=S)NCCCn1cc[nH+]c1 ZINC000225210765 568623534 /nfs/dbraw/zinc/62/35/34/568623534.db2.gz JVBWPWMPEJLUCU-UHFFFAOYSA-N 1 2 423.564 2.053 40 0 HEABLO C[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1 ZINC000225743483 568670392 /nfs/dbraw/zinc/67/03/92/568670392.db2.gz SXHMSTNVDGBTGT-UHFFFAOYSA-N 1 2 403.529 2.047 40 0 HEABLO CO[C@@H]1C[N@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)CC[C@@]12CCCO2 ZINC000257201336 568776598 /nfs/dbraw/zinc/77/65/98/568776598.db2.gz AHGARTKMJFCTHC-XLIONFOSSA-N 1 2 418.519 2.463 40 0 HEABLO CO[C@@H]1C[N@@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)CC[C@@]12CCCO2 ZINC000257201336 568776601 /nfs/dbraw/zinc/77/66/01/568776601.db2.gz AHGARTKMJFCTHC-XLIONFOSSA-N 1 2 418.519 2.463 40 0 HEABLO COc1ccc([C@H]2CN(CC(=O)Nc3ccc4c(c3)oc(=O)n4C)CC[N@@H+]2C)cc1 ZINC000257220506 568781998 /nfs/dbraw/zinc/78/19/98/568781998.db2.gz DLBFVSVCBGTUKE-LJQANCHMSA-N 1 2 410.474 2.067 40 0 HEABLO COc1ccc([C@H]2CN(CC(=O)Nc3ccc4c(c3)oc(=O)n4C)CC[N@H+]2C)cc1 ZINC000257220506 568781999 /nfs/dbraw/zinc/78/19/99/568781999.db2.gz DLBFVSVCBGTUKE-LJQANCHMSA-N 1 2 410.474 2.067 40 0 HEABLO CCCn1cc(C[N@@H+]2CCO[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)cn1 ZINC000257248794 568789868 /nfs/dbraw/zinc/78/98/68/568789868.db2.gz JFFMAQVKSSBZDU-FQEVSTJZSA-N 1 2 406.914 2.472 40 0 HEABLO CCCn1cc(C[N@H+]2CCO[C@@](COc3cccc(Cl)c3)(CC(N)=O)C2)cn1 ZINC000257248794 568789870 /nfs/dbraw/zinc/78/98/70/568789870.db2.gz JFFMAQVKSSBZDU-FQEVSTJZSA-N 1 2 406.914 2.472 40 0 HEABLO CO[C@H]1CC[N@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@]12CCCO2 ZINC000257263181 568793738 /nfs/dbraw/zinc/79/37/38/568793738.db2.gz LOTQOUGSBSQGTO-FXAWDEMLSA-N 1 2 418.519 2.463 40 0 HEABLO CO[C@H]1CC[N@@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@]12CCCO2 ZINC000257263181 568793739 /nfs/dbraw/zinc/79/37/39/568793739.db2.gz LOTQOUGSBSQGTO-FXAWDEMLSA-N 1 2 418.519 2.463 40 0 HEABLO CC(C)C(=O)N[C@H]1CCN(C(=O)Cn2c3ccccc3[nH+]c2C(C)C)CC[C@@H]1O ZINC000257334908 568814641 /nfs/dbraw/zinc/81/46/41/568814641.db2.gz YHVLIIBGMCPZMG-HKUYNNGSSA-N 1 2 400.523 2.284 40 0 HEABLO Cc1ccc(C(=O)NC[C@@H]2CC[C@@]3(COCC[N@H+](Cc4cnc(C)nc4)C3)O2)cc1 ZINC000306126416 568889320 /nfs/dbraw/zinc/88/93/20/568889320.db2.gz DUXHJIZMVLRIJA-JTHBVZDNSA-N 1 2 410.518 2.273 40 0 HEABLO Cc1ccc(C(=O)NC[C@@H]2CC[C@@]3(COCC[N@@H+](Cc4cnc(C)nc4)C3)O2)cc1 ZINC000306126416 568889322 /nfs/dbraw/zinc/88/93/22/568889322.db2.gz DUXHJIZMVLRIJA-JTHBVZDNSA-N 1 2 410.518 2.273 40 0 HEABLO c1ccc(Nc2ncnc3c2nnn3C[C@H]2C[N@H+](Cc3cccnc3)CCO2)cc1 ZINC000306128388 568891110 /nfs/dbraw/zinc/89/11/10/568891110.db2.gz GZBNCPVHNSVQAQ-GOSISDBHSA-N 1 2 402.462 2.261 40 0 HEABLO c1ccc(Nc2ncnc3c2nnn3C[C@H]2C[N@@H+](Cc3cccnc3)CCO2)cc1 ZINC000306128388 568891112 /nfs/dbraw/zinc/89/11/12/568891112.db2.gz GZBNCPVHNSVQAQ-GOSISDBHSA-N 1 2 402.462 2.261 40 0 HEABLO COc1ncccc1-c1ccc2c(c1)[C@@H]1C[N@H+](Cc3cnn(C)c3)C[C@H]1S2(=O)=O ZINC000306138645 568900454 /nfs/dbraw/zinc/90/04/54/568900454.db2.gz SDMXYPBPLYPRSV-AZUAARDMSA-N 1 2 410.499 2.246 40 0 HEABLO COc1ncccc1-c1ccc2c(c1)[C@@H]1C[N@@H+](Cc3cnn(C)c3)C[C@H]1S2(=O)=O ZINC000306138645 568900455 /nfs/dbraw/zinc/90/04/55/568900455.db2.gz SDMXYPBPLYPRSV-AZUAARDMSA-N 1 2 410.499 2.246 40 0 HEABLO OCCNc1nc(NCc2ccccc2Br)cc(-c2cccnc2)[nH+]1 ZINC000328982418 568971191 /nfs/dbraw/zinc/97/11/91/568971191.db2.gz GZZYHYIIMKVQNS-UHFFFAOYSA-N 1 2 400.280 2.161 40 0 HEABLO CN(C)S(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(-n3cc[nH+]c3)cc2)cc1 ZINC000044843509 521957096 /nfs/dbraw/zinc/95/70/96/521957096.db2.gz KDMYOZAORPRQLY-UHFFFAOYSA-N 1 2 413.503 2.045 40 0 HEABLO C[C@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCCn1cc[nH+]c1 ZINC000408591117 557503143 /nfs/dbraw/zinc/50/31/43/557503143.db2.gz IWCKHRVIQOWRLS-NSHDSACASA-N 1 2 405.307 2.063 40 0 HEABLO O=C(Nc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1)N1CCCCCC1 ZINC000408593151 557506996 /nfs/dbraw/zinc/50/69/96/557506996.db2.gz LRZADDVTMJHZRC-UHFFFAOYSA-N 1 2 424.567 2.095 40 0 HEABLO CCNC(=O)c1cc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)ccc1C ZINC000408626432 557559503 /nfs/dbraw/zinc/55/95/03/557559503.db2.gz YVOBLBKWARPNTE-UHFFFAOYSA-N 1 2 401.532 2.251 40 0 HEABLO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1ccccc1C ZINC000036278121 557844658 /nfs/dbraw/zinc/84/46/58/557844658.db2.gz QPQYROIJZZEPLD-UHFFFAOYSA-N 1 2 403.504 2.192 40 0 HEABLO COCc1nnc(NC(=O)C[N@@H+]2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)s1 ZINC000019719780 558258250 /nfs/dbraw/zinc/25/82/50/558258250.db2.gz SODPJGBKKKOFGE-ZDUSSCGKSA-N 1 2 400.508 2.454 40 0 HEABLO COCc1nnc(NC(=O)C[N@H+]2CCC[C@@H](Cc3nc4ccccc4[nH]3)C2)s1 ZINC000019719780 558258251 /nfs/dbraw/zinc/25/82/51/558258251.db2.gz SODPJGBKKKOFGE-ZDUSSCGKSA-N 1 2 400.508 2.454 40 0 HEABLO Cc1cc(NC(=O)C[N@H+]2CCC[C@H](N(C)S(=O)(=O)Cc3ccccc3)CC2)no1 ZINC000019749782 558269638 /nfs/dbraw/zinc/26/96/38/558269638.db2.gz ICUFTMSCOKSVFR-SFHVURJKSA-N 1 2 420.535 2.238 40 0 HEABLO Cc1cc(NC(=O)C[N@@H+]2CCC[C@H](N(C)S(=O)(=O)Cc3ccccc3)CC2)no1 ZINC000019749782 558269640 /nfs/dbraw/zinc/26/96/40/558269640.db2.gz ICUFTMSCOKSVFR-SFHVURJKSA-N 1 2 420.535 2.238 40 0 HEABLO CN(CCO)C(=O)c1cc([C@H]2C[N@H+](Cc3ccccn3)CCO2)nc2ccccc21 ZINC000019754331 558273512 /nfs/dbraw/zinc/27/35/12/558273512.db2.gz JURYLJTVQREJIK-JOCHJYFZSA-N 1 2 406.486 2.268 40 0 HEABLO CN(CCO)C(=O)c1cc([C@H]2C[N@@H+](Cc3ccccn3)CCO2)nc2ccccc21 ZINC000019754331 558273514 /nfs/dbraw/zinc/27/35/14/558273514.db2.gz JURYLJTVQREJIK-JOCHJYFZSA-N 1 2 406.486 2.268 40 0 HEABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@H](C(=O)Nc1cccc3ccccc31)CC(=O)N2 ZINC000020635722 558395944 /nfs/dbraw/zinc/39/59/44/558395944.db2.gz BPOBMLNDQDRYJV-OAHLLOKOSA-N 1 2 418.457 2.113 40 0 HEABLO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@@H]1c1ccccc1OC ZINC000020801662 558415583 /nfs/dbraw/zinc/41/55/83/558415583.db2.gz QPNLSDOGXHTIRQ-WOJBJXKFSA-N 1 2 407.470 2.460 40 0 HEABLO O=C(NCC[NH+]1CCOCC1)c1ccc(NS(=O)(=O)c2ccccc2)c(Cl)c1 ZINC000030751525 558736142 /nfs/dbraw/zinc/73/61/42/558736142.db2.gz YBRBDJFMTJXSNO-UHFFFAOYSA-N 1 2 423.922 2.203 40 0 HEABLO CN(C)S(=O)(=O)c1ccc2c(c1)CCN2C(=O)c1ccc(Cn2cc[nH+]c2)cc1 ZINC000030947485 558746734 /nfs/dbraw/zinc/74/67/34/558746734.db2.gz IPLKVOJFYCHTHZ-UHFFFAOYSA-N 1 2 410.499 2.385 40 0 HEABLO COc1ccc(CC(=O)N2CC[NH+](Cc3cc(-c4ccncc4)nn3C)CC2)cc1 ZINC000019289051 558861931 /nfs/dbraw/zinc/86/19/31/558861931.db2.gz IINMYXMYVSJFCW-UHFFFAOYSA-N 1 2 405.502 2.378 40 0 HEABLO CNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)C[N@H+](Cc2cnn(C)c2C)CCO1 ZINC000019553730 558916847 /nfs/dbraw/zinc/91/68/47/558916847.db2.gz JTZORGJHJOLNSF-XMMPIXPASA-N 1 2 419.529 2.350 40 0 HEABLO CNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)C[N@@H+](Cc2cnn(C)c2C)CCO1 ZINC000019553730 558916848 /nfs/dbraw/zinc/91/68/48/558916848.db2.gz JTZORGJHJOLNSF-XMMPIXPASA-N 1 2 419.529 2.350 40 0 HEABLO C[C@@H](C(=O)NCCCn1cc[nH+]c1)N1CC[C@]2(CC(=O)c3ccccc3O2)CCC1=O ZINC000072327620 558934009 /nfs/dbraw/zinc/93/40/09/558934009.db2.gz UDOIYBFPDJIONK-SBUREZEXSA-N 1 2 424.501 2.195 40 0 HEABLO C[N@H+](CC(=O)N1[C@@H]2CC[C@H]1CC(O)(Cn1ccc3ccncc31)C2)Cc1ccccn1 ZINC000019586541 558939646 /nfs/dbraw/zinc/93/96/46/558939646.db2.gz VGXRSJCCXCLCOK-SVGJNIJCSA-N 1 2 419.529 2.448 40 0 HEABLO C[N@@H+](CC(=O)N1[C@@H]2CC[C@H]1CC(O)(Cn1ccc3ccncc31)C2)Cc1ccccn1 ZINC000019586541 558939649 /nfs/dbraw/zinc/93/96/49/558939649.db2.gz VGXRSJCCXCLCOK-SVGJNIJCSA-N 1 2 419.529 2.448 40 0 HEABLO CNc1nc([C@H]2CCCCN2S(=O)(=O)c2ccccc2)nc2c1C[N@H+](C)CC2 ZINC000019710414 558972304 /nfs/dbraw/zinc/97/23/04/558972304.db2.gz ZXLRIJVSWNILHX-GOSISDBHSA-N 1 2 401.536 2.422 40 0 HEABLO CNc1nc([C@H]2CCCCN2S(=O)(=O)c2ccccc2)nc2c1C[N@@H+](C)CC2 ZINC000019710414 558972307 /nfs/dbraw/zinc/97/23/07/558972307.db2.gz ZXLRIJVSWNILHX-GOSISDBHSA-N 1 2 401.536 2.422 40 0 HEABLO Cc1nc(CN2CC[N@@H+](C)C3(CCN(C(=O)c4cccs4)CC3)C2=O)cs1 ZINC000096050114 559092120 /nfs/dbraw/zinc/09/21/20/559092120.db2.gz UQSMSBNXCYFRMU-UHFFFAOYSA-N 1 2 404.561 2.462 40 0 HEABLO Cc1nc(CN2CC[N@H+](C)C3(CCN(C(=O)c4cccs4)CC3)C2=O)cs1 ZINC000096050114 559092122 /nfs/dbraw/zinc/09/21/22/559092122.db2.gz UQSMSBNXCYFRMU-UHFFFAOYSA-N 1 2 404.561 2.462 40 0 HEABLO O=C(NCC[NH+]1CCOCC1)c1cc(-c2cn(-c3ccccn3)cn2)n2ccccc12 ZINC000096154934 559099273 /nfs/dbraw/zinc/09/92/73/559099273.db2.gz SHZQVBBFGIOLIT-UHFFFAOYSA-N 1 2 416.485 2.249 40 0 HEABLO Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NC(=O)CC(C)(C)C)cc2)[C@H]1CO ZINC000072321483 560076446 /nfs/dbraw/zinc/07/64/46/560076446.db2.gz CZPXWWKZISUSTH-DYESRHJHSA-N 1 2 414.506 2.256 40 0 biogenic,in-vitro HEABLO CCc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCCC3)cc2c1 ZINC000000893566 560543504 /nfs/dbraw/zinc/54/35/04/560543504.db2.gz DAISXIIGXCDSHG-XLIONFOSSA-N 1 2 408.506 2.441 40 0 HEABLO NC(=O)C[C@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCn2cc[nH+]c2)C1 ZINC000257212094 568779561 /nfs/dbraw/zinc/77/95/61/568779561.db2.gz CBXYITRWGARKJX-HXUWFJFHSA-N 1 2 404.898 2.490 40 0 HEABLO Cc1nonc1NC(=O)C[N@@H+]1CCC[C@@H](c2ccc(-c3cccc(C(N)=O)c3)cn2)C1 ZINC000257243367 568788384 /nfs/dbraw/zinc/78/83/84/568788384.db2.gz IGPZBGUUJYFWOQ-GOSISDBHSA-N 1 2 420.473 2.357 40 0 HEABLO Cc1nonc1NC(=O)C[N@H+]1CCC[C@@H](c2ccc(-c3cccc(C(N)=O)c3)cn2)C1 ZINC000257243367 568788386 /nfs/dbraw/zinc/78/83/86/568788386.db2.gz IGPZBGUUJYFWOQ-GOSISDBHSA-N 1 2 420.473 2.357 40 0 HEABLO CN(C)c1ncc(C[N@@H+]2CCO[C@@H](c3cccc(-c4ccc(C(N)=O)cc4)n3)C2)cn1 ZINC000257244521 568788745 /nfs/dbraw/zinc/78/87/45/568788745.db2.gz ILSRTLOZNZIKFH-OAQYLSRUSA-N 1 2 418.501 2.277 40 0 HEABLO CN(C)c1ncc(C[N@H+]2CCO[C@@H](c3cccc(-c4ccc(C(N)=O)cc4)n3)C2)cn1 ZINC000257244521 568788747 /nfs/dbraw/zinc/78/87/47/568788747.db2.gz ILSRTLOZNZIKFH-OAQYLSRUSA-N 1 2 418.501 2.277 40 0 HEABLO CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000257248481 568789999 /nfs/dbraw/zinc/78/99/99/568789999.db2.gz JDVKZJDXRDSQQN-SFHVURJKSA-N 1 2 406.490 2.285 40 0 HEABLO CN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@H]1CCCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000257248481 568790000 /nfs/dbraw/zinc/79/00/00/568790000.db2.gz JDVKZJDXRDSQQN-SFHVURJKSA-N 1 2 406.490 2.285 40 0 HEABLO O=C(C[N@H+]1CC[C@H](O)[C@]2(CCCO2)C1)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000257307700 568807005 /nfs/dbraw/zinc/80/70/05/568807005.db2.gz SZWGDACZFOKJQJ-PXNSSMCTSA-N 1 2 405.495 2.427 40 0 HEABLO O=C(C[N@@H+]1CC[C@H](O)[C@]2(CCCO2)C1)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000257307700 568807007 /nfs/dbraw/zinc/80/70/07/568807007.db2.gz SZWGDACZFOKJQJ-PXNSSMCTSA-N 1 2 405.495 2.427 40 0 HEABLO O=C(N[C@H]1CCCN(c2cccc[nH+]2)C1)c1ccccc1OCCN1CCCC1=O ZINC000257318272 568809785 /nfs/dbraw/zinc/80/97/85/568809785.db2.gz VNERHGPWCSYEDW-SFHVURJKSA-N 1 2 408.502 2.482 40 0 HEABLO Cc1nn(C(F)F)cc1S(=O)(=O)N1CC[C@@H](c2n[nH]cc2-c2cc[nH+]c(N)c2)C1 ZINC000257319549 568810292 /nfs/dbraw/zinc/81/02/92/568810292.db2.gz VSZGHNVRFGDVJM-GFCCVEGCSA-N 1 2 423.449 2.132 40 0 HEABLO CNC(=O)[C@@]1(c2ccccn2)CCCN(C(=O)c2cccc(-c3ccc(N)[nH+]c3)n2)C1 ZINC000257328816 568812796 /nfs/dbraw/zinc/81/27/96/568812796.db2.gz XHFOCNHDVRSTAM-QHCPKHFHSA-N 1 2 416.485 2.041 40 0 HEABLO CC(C)n1c[nH+]c([C@H]2CN(C(=O)c3ccn(C)n3)C[C@]23CCN(CC2CC2)C3=O)c1 ZINC000306129767 568892300 /nfs/dbraw/zinc/89/23/00/568892300.db2.gz IMIHTIUUEJYIJU-VGOFRKELSA-N 1 2 410.522 2.066 40 0 HEABLO CCCn1c[nH+]c2c1CN(S(=O)(=O)c1cccc3cccnc31)[C@H](C(=O)OC)C2 ZINC000015676585 291203990 /nfs/dbraw/zinc/20/39/90/291203990.db2.gz MNVDKPWEDJIHEA-INIZCTEOSA-N 1 2 414.487 2.130 40 0 biogenic,in-vitro HEABLO c1c(CC2([NH2+]Cc3cccnc3)COC2)noc1CN1CCN(c2ccccc2)CC1 ZINC000067898452 291213914 /nfs/dbraw/zinc/21/39/14/291213914.db2.gz HYRWYECYVJZYTI-UHFFFAOYSA-N 1 2 419.529 2.493 40 0 biogenic,in-vitro HEABLO CCOc1cc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C2)ccc1O ZINC000012184609 132356191 /nfs/dbraw/zinc/35/61/91/132356191.db2.gz HWZHXFBQSUHBAY-GASCZTMLSA-N 1 2 414.506 2.046 40 0 HEABLO CCOc1cc(C[N@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C2)ccc1O ZINC000012184609 132356192 /nfs/dbraw/zinc/35/61/92/132356192.db2.gz HWZHXFBQSUHBAY-GASCZTMLSA-N 1 2 414.506 2.046 40 0 HEABLO C[C@H](NS(=O)(=O)c1ccccc1)C(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000408591037 557503157 /nfs/dbraw/zinc/50/31/57/557503157.db2.gz INXXFGSSQOVRLO-BLRBJFNZSA-N 1 2 413.543 2.211 40 0 HEABLO COCCN1C[NH+]=C2N[C@H](c3ccc(OC)cc3OC)n3c4ccccc4nc3N2C1 ZINC000019960345 558315502 /nfs/dbraw/zinc/31/55/02/558315502.db2.gz YIGUPTXPDSTBHP-FQEVSTJZSA-N 1 2 422.489 2.243 40 0 HEABLO CS(=O)(=O)N1CCc2ccc(NC(=O)c3ccccc3C[NH+]3CCOCC3)cc21 ZINC000036752460 558802875 /nfs/dbraw/zinc/80/28/75/558802875.db2.gz RSLBHEFBTWGKTF-UHFFFAOYSA-N 1 2 415.515 2.093 40 0 HEABLO CCc1nc2nc3ccn(CC[NH+]4CCOCC4)c(=O)c3c(-c3ccccc3)n2n1 ZINC000038828712 558815990 /nfs/dbraw/zinc/81/59/90/558815990.db2.gz VIORUNFKYAWVPT-UHFFFAOYSA-N 1 2 404.474 2.001 40 0 HEABLO O=C(COc1ccc(C[NH+]2CCOCC2)cc1)N1CCC(Oc2cccnc2)CC1 ZINC000019339826 558871414 /nfs/dbraw/zinc/87/14/14/558871414.db2.gz RJJGIOKZZNNHFI-UHFFFAOYSA-N 1 2 411.502 2.363 40 0 HEABLO CC(C)c1[nH+]c2cc(NC(=O)Cn3c(=O)c4ccccc4n(C)c3=O)ccc2n1C ZINC000019453809 558890997 /nfs/dbraw/zinc/89/09/97/558890997.db2.gz MWMRFFNHORAUJS-UHFFFAOYSA-N 1 2 405.458 2.349 40 0 HEABLO CS(=O)(=O)N1CCCc2cc([C@H](O)C[NH+]3CCN(c4ccccc4)CC3)ccc21 ZINC000019572488 558930683 /nfs/dbraw/zinc/93/06/83/558930683.db2.gz UISUGWFTWGWSLE-JOCHJYFZSA-N 1 2 415.559 2.254 40 0 HEABLO C[C@@H](C(=O)NCCCn1cc[nH+]c1)N1CC[C@@]2(CC(=O)c3ccccc3O2)CCC1=O ZINC000072327622 558934035 /nfs/dbraw/zinc/93/40/35/558934035.db2.gz UDOIYBFPDJIONK-GAJHUEQPSA-N 1 2 424.501 2.195 40 0 HEABLO CC(=O)Oc1ccc(C[N@H+]2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)cc1 ZINC000072347310 558944084 /nfs/dbraw/zinc/94/40/84/558944084.db2.gz MBAIQLJQYZEILF-HUUCEWRRSA-N 1 2 412.490 2.279 40 0 HEABLO CC(=O)Oc1ccc(C[N@@H+]2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)cc1 ZINC000072347310 558944087 /nfs/dbraw/zinc/94/40/87/558944087.db2.gz MBAIQLJQYZEILF-HUUCEWRRSA-N 1 2 412.490 2.279 40 0 HEABLO CC(=O)Oc1ccc(C[N@H+]2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1 ZINC000072347309 558944252 /nfs/dbraw/zinc/94/42/52/558944252.db2.gz MBAIQLJQYZEILF-GJZGRUSLSA-N 1 2 412.490 2.279 40 0 HEABLO CC(=O)Oc1ccc(C[N@@H+]2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1 ZINC000072347309 558944253 /nfs/dbraw/zinc/94/42/53/558944253.db2.gz MBAIQLJQYZEILF-GJZGRUSLSA-N 1 2 412.490 2.279 40 0 HEABLO Cc1nc2nc([C@@H]3CCCN(C(=O)Cn4cc[nH+]c4)C3)cc(C(F)(F)F)c2c(=O)[nH]1 ZINC000072350875 558947727 /nfs/dbraw/zinc/94/77/27/558947727.db2.gz PKKBMALKECJHCW-GFCCVEGCSA-N 1 2 420.395 2.248 40 0 HEABLO Cc1c(C[N@@H+]2CCC[C@]3(CCC(=O)N3CCS(C)(=O)=O)CC2)nc2ccccn12 ZINC000585100656 559024137 /nfs/dbraw/zinc/02/41/37/559024137.db2.gz RXCWSHBWPBKFAL-NRFANRHFSA-N 1 2 418.563 2.034 40 0 HEABLO Cc1c(C[N@H+]2CCC[C@]3(CCC(=O)N3CCS(C)(=O)=O)CC2)nc2ccccn12 ZINC000585100656 559024139 /nfs/dbraw/zinc/02/41/39/559024139.db2.gz RXCWSHBWPBKFAL-NRFANRHFSA-N 1 2 418.563 2.034 40 0 HEABLO Cc1c(CN2CCC[C@]3(CCC(=O)N3CCS(C)(=O)=O)CC2)[nH+]c2ccccn12 ZINC000585100656 559024141 /nfs/dbraw/zinc/02/41/41/559024141.db2.gz RXCWSHBWPBKFAL-NRFANRHFSA-N 1 2 418.563 2.034 40 0 HEABLO CC(C)n1c2cc(C(=O)N3CC[NH+](C)CC3)n(S(C)(=O)=O)c2c2ccccc21 ZINC000096146382 559097835 /nfs/dbraw/zinc/09/78/35/559097835.db2.gz AQHVXWZQYMYBBO-UHFFFAOYSA-N 1 2 402.520 2.372 40 0 HEABLO Cn1cc(-c2ccc3cc(C(=O)NCC[NH+]4CCOCC4)c(-c4cocn4)n3c2)cn1 ZINC000096155532 559099774 /nfs/dbraw/zinc/09/97/74/559099774.db2.gz WNVWTGGFAFRRSH-UHFFFAOYSA-N 1 2 420.473 2.057 40 0 HEABLO CN(C)c1nc(N2CCOCC2)[nH+]c2c1CCN(C(=O)Nc1ccc(F)cc1)CC2 ZINC000096254920 559105945 /nfs/dbraw/zinc/10/59/45/559105945.db2.gz ABZKEDDPJQMSCK-UHFFFAOYSA-N 1 2 414.485 2.151 40 0 HEABLO O=C(NCC[NH+]1CCOCC1)[C@@H]1C[C@@]2(CO1)CN(Cc1ccccc1)c1ccccc12 ZINC000107275460 559165070 /nfs/dbraw/zinc/16/50/70/559165070.db2.gz UWKOVDBRPFCTPG-ZCYQVOJMSA-N 1 2 421.541 2.182 40 0 HEABLO CC(=O)N(Cc1ccc(F)cc1)[C@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000223474774 568549901 /nfs/dbraw/zinc/54/99/01/568549901.db2.gz YPDVEENPGQTQDL-QFIPXVFZSA-N 1 2 413.493 2.364 40 0 HEABLO CO[C@@H]1CC[N@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@]12CCCO2 ZINC000257263184 568793717 /nfs/dbraw/zinc/79/37/17/568793717.db2.gz LOTQOUGSBSQGTO-YLJYHZDGSA-N 1 2 418.519 2.463 40 0 HEABLO CO[C@@H]1CC[N@@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@]12CCCO2 ZINC000257263184 568793718 /nfs/dbraw/zinc/79/37/18/568793718.db2.gz LOTQOUGSBSQGTO-YLJYHZDGSA-N 1 2 418.519 2.463 40 0 HEABLO COc1cc(C(=O)N2CCC[C@@H](CC(=O)NCCn3cc[nH+]c3)C2)c2ccccc2n1 ZINC000257291116 568801852 /nfs/dbraw/zinc/80/18/52/568801852.db2.gz QFSVJIOWNIOLKN-KRWDZBQOSA-N 1 2 421.501 2.499 40 0 HEABLO Cc1ccc2[nH]c(C(=O)[O-])c(C[N@@H+]3CCC[C@@]4(Cc5c([nH+]c(N)nc5N)O4)CC3)c2c1 ZINC000257302862 568805270 /nfs/dbraw/zinc/80/52/70/568805270.db2.gz SESKNQRIMDCZLY-QFIPXVFZSA-N 1 2 422.489 2.489 40 0 HEABLO Cc1ccc2[nH]c(C(=O)[O-])c(C[N@H+]3CCC[C@@]4(Cc5c([nH+]c(N)nc5N)O4)CC3)c2c1 ZINC000257302862 568805271 /nfs/dbraw/zinc/80/52/71/568805271.db2.gz SESKNQRIMDCZLY-QFIPXVFZSA-N 1 2 422.489 2.489 40 0 HEABLO O=C(NCCCn1cc[nH+]c1)c1nc([C@H]2CCCN2c2ncccn2)n2ccccc12 ZINC000306132172 568894386 /nfs/dbraw/zinc/89/43/86/568894386.db2.gz LAUQYXZHXHNENK-GOSISDBHSA-N 1 2 416.489 2.482 40 0 HEABLO Cn1c[nH+]c([C@@H]2CN(C(=O)c3ccco3)C[C@@]23CCN(Cc2cccnc2)C3=O)c1 ZINC000306135322 568897233 /nfs/dbraw/zinc/89/72/33/568897233.db2.gz ONNPJWYJHCLOOH-JTSKRJEESA-N 1 2 405.458 2.067 40 0 HEABLO COCCN1CC[C@]2(CN(C(=O)c3ccco3)C[C@@H]2c2cn(C(C)C)c[nH+]2)C1=O ZINC000306137969 568899857 /nfs/dbraw/zinc/89/98/57/568899857.db2.gz RLJLGMCEBUUHGG-IIBYNOLFSA-N 1 2 400.479 2.162 40 0 HEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@@H+](Cc3ccncc3)C[C@H]2N1Cc1ccccc1 ZINC000306141663 568903299 /nfs/dbraw/zinc/90/32/99/568903299.db2.gz WDEXTHSVLOXMHB-WOJBJXKFSA-N 1 2 422.510 2.313 40 0 HEABLO O=S1(=O)c2cccnc2O[C@@H]2C[N@H+](Cc3ccncc3)C[C@H]2N1Cc1ccccc1 ZINC000306141663 568903301 /nfs/dbraw/zinc/90/33/01/568903301.db2.gz WDEXTHSVLOXMHB-WOJBJXKFSA-N 1 2 422.510 2.313 40 0 HEABLO C[NH+]1CCN(C(=O)c2nnc3sc(-c4cccc(Br)c4)nn32)CC1 ZINC000057354677 569063761 /nfs/dbraw/zinc/06/37/61/569063761.db2.gz CQMJNRIAIQIPSL-UHFFFAOYSA-N 1 2 407.297 2.003 40 0 HEABLO COC(=O)c1cc(NC(=O)c2ccc(C[NH+]3CCOCC3)cc2)cc(C(=O)OC)c1 ZINC000038372199 569351802 /nfs/dbraw/zinc/35/18/02/569351802.db2.gz XGPPDICWHWOMAT-UHFFFAOYSA-N 1 2 412.442 2.344 40 0 HEABLO COC(=O)[C@@H]1[C@@H](OC)[C@H](O)C[C@@H]2C[N@@H+]3CCc4c5ccc(OC)cc5[nH]c4[C@H]3C[C@@H]21 ZINC000005733900 291205890 /nfs/dbraw/zinc/20/58/90/291205890.db2.gz MDJQWFFIUHUJSB-UQVJXISSSA-N 1 2 414.502 2.281 40 0 biogenic,in-vitro HEABLO COC(=O)[C@@H]1[C@@H](OC)[C@H](O)C[C@@H]2C[N@H+]3CCc4c5ccc(OC)cc5[nH]c4[C@H]3C[C@@H]21 ZINC000005733900 291205893 /nfs/dbraw/zinc/20/58/93/291205893.db2.gz MDJQWFFIUHUJSB-UQVJXISSSA-N 1 2 414.502 2.281 40 0 biogenic,in-vitro HEABLO Cn1cc[nH+]c1CN1C[C@H]2CN(C(=O)c3ccc(C(F)(F)F)cc3)CCN2C1=O ZINC000077266425 291210992 /nfs/dbraw/zinc/21/09/92/291210992.db2.gz DWHIRCYGSNKRGP-OAHLLOKOSA-N 1 2 407.396 2.201 40 0 biogenic,in-vitro HEABLO NS(=O)(=O)c1ccc(CCC(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)cc1 ZINC000408611349 557529432 /nfs/dbraw/zinc/52/94/32/557529432.db2.gz WSDBEFJFZIUBLT-QPJJXVBHSA-N 1 2 413.543 2.124 40 0 HEABLO CC[C@]1(C(=O)OC)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 ZINC000004885800 557609886 /nfs/dbraw/zinc/60/98/86/557609886.db2.gz PMBKQMSRWLMIHT-KGYLXKDPSA-N 1 2 408.454 2.473 40 0 HEABLO COc1ccc2c3c1O[C@@H]1C(=O)[C@@H]4C[C@]5(c6c4c(O)ccc6O)[C@H](C2)[N@H+](C)CC[C@@]315 ZINC000005104825 557636749 /nfs/dbraw/zinc/63/67/49/557636749.db2.gz KROKJKMFGMZGER-LDHKSXRHSA-N 1 2 405.450 2.373 40 0 HEABLO COc1ccc2c3c1O[C@@H]1C(=O)[C@@H]4C[C@]5(c6c4c(O)ccc6O)[C@H](C2)[N@@H+](C)CC[C@@]315 ZINC000005104825 557636750 /nfs/dbraw/zinc/63/67/50/557636750.db2.gz KROKJKMFGMZGER-LDHKSXRHSA-N 1 2 405.450 2.373 40 0 HEABLO O=C(c1cnc(-c2ccccc2)[nH]c1=O)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019937292 558312508 /nfs/dbraw/zinc/31/25/08/558312508.db2.gz QHWZDJWGRKNJKC-UHFFFAOYSA-N 1 2 418.453 2.124 40 0 HEABLO Cc1[nH+]c2cc(NS(=O)(=O)c3ccc(N4CCCC4=O)cc3)ccc2n1CCO ZINC000012147674 558338311 /nfs/dbraw/zinc/33/83/11/558338311.db2.gz XZDJEGUWTQXTEP-UHFFFAOYSA-N 1 2 414.487 2.265 40 0 HEABLO C/C(=C\Cc1c(O)c2c(c(C)c1O)COC2=O)CCC(=O)OCC[NH+]1CCOCC1 ZINC000022056333 558460046 /nfs/dbraw/zinc/46/00/46/558460046.db2.gz QGQXAMBOYWULFX-LZWSPWQCSA-N 1 2 419.474 2.221 40 0 in-vitro HEABLO O=C(NC1CC[NH+]([C@H]2CC(=O)N(c3ccc(F)cc3)C2=O)CC1)c1ccc(F)cc1 ZINC000022145820 558464721 /nfs/dbraw/zinc/46/47/21/558464721.db2.gz RTCNZYLBLZGFGQ-IBGZPJMESA-N 1 2 413.424 2.491 40 0 HEABLO Cn1nc(-c2cccnc2)cc1C[NH+]1CCN(C(=O)COc2ccccc2F)CC1 ZINC000019289013 558861866 /nfs/dbraw/zinc/86/18/66/558861866.db2.gz RUIJPFBIDCXOEZ-UHFFFAOYSA-N 1 2 409.465 2.344 40 0 HEABLO C[C@@H](CNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2)[NH+]1CCOCC1 ZINC000019456502 558892150 /nfs/dbraw/zinc/89/21/50/558892150.db2.gz QGRSNKLOAPEECF-CORIIIEPSA-N 1 2 401.433 2.031 40 0 HEABLO CCC(=O)N1CCc2cc(S(=O)(=O)N3CCCN(c4cccc[nH+]4)CC3)ccc21 ZINC000019499164 558897550 /nfs/dbraw/zinc/89/75/50/558897550.db2.gz PWOHOUOAOKKLPF-UHFFFAOYSA-N 1 2 414.531 2.282 40 0 HEABLO COc1cc(C[N@@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)cc(OC)c1OC ZINC000019549874 558914619 /nfs/dbraw/zinc/91/46/19/558914619.db2.gz AUAOTOWIUZKDIN-UHFFFAOYSA-N 1 2 408.458 2.416 40 0 HEABLO COc1cc(C[N@H+]2CCc3nc(-c4ccccn4)[nH]c(=O)c3C2)cc(OC)c1OC ZINC000019549874 558914621 /nfs/dbraw/zinc/91/46/21/558914621.db2.gz AUAOTOWIUZKDIN-UHFFFAOYSA-N 1 2 408.458 2.416 40 0 HEABLO Cc1cccc(C)c1NC(=O)C[NH+]1CCC(n2nnn(-c3cccs3)c2=O)CC1 ZINC000072337601 558937883 /nfs/dbraw/zinc/93/78/83/558937883.db2.gz QNONWIKATJPCBN-UHFFFAOYSA-N 1 2 412.519 2.383 40 0 HEABLO COc1cccc(NC(=O)C[NH+]2CCC(Nc3nc4c(c(=O)[nH]3)CCCC4)CC2)c1 ZINC000072341827 558940009 /nfs/dbraw/zinc/94/00/09/558940009.db2.gz ZJTYVJZMELLRTA-UHFFFAOYSA-N 1 2 411.506 2.172 40 0 HEABLO Cc1noc(C)c1C(=O)N1CCC[C@H](c2ccc(C(=O)N3CC[NH+](C)CC3)cn2)C1 ZINC000019705606 558967940 /nfs/dbraw/zinc/96/79/40/558967940.db2.gz LLJHLDBBIBHEFR-SFHVURJKSA-N 1 2 411.506 2.094 40 0 HEABLO Cc1sc2ncnc(N3CCC(C(=O)N[C@@H](C)C[NH+]4CCOCC4)CC3)c2c1C ZINC000019716434 558978325 /nfs/dbraw/zinc/97/83/25/558978325.db2.gz KDHGTGQOPXHRLI-AWEZNQCLSA-N 1 2 417.579 2.361 40 0 HEABLO CC(C)c1csc(NC(=O)c2ccc(S(=O)(=O)N3CC[NH+](C)CC3)cc2)n1 ZINC000019716975 558979429 /nfs/dbraw/zinc/97/94/29/558979429.db2.gz HMMWJSYQOKCTSL-UHFFFAOYSA-N 1 2 408.549 2.455 40 0 HEABLO COC1(C)CCN(C(=O)[C@@H]2C[C@]3(CO2)C[N@H+](Cc2sc(C)nc2C)CCO3)CC1 ZINC000585102181 559025491 /nfs/dbraw/zinc/02/54/91/559025491.db2.gz KMFXHUNYGWEOJT-LAUBAEHRSA-N 1 2 423.579 2.147 40 0 HEABLO COC1(C)CCN(C(=O)[C@@H]2C[C@]3(CO2)C[N@@H+](Cc2sc(C)nc2C)CCO3)CC1 ZINC000585102181 559025493 /nfs/dbraw/zinc/02/54/93/559025493.db2.gz KMFXHUNYGWEOJT-LAUBAEHRSA-N 1 2 423.579 2.147 40 0 HEABLO CC(C)c1ccc(CN2CCc3oc(C(=O)NC[C@H]4C[N@H+](C)CCO4)nc3C2)cc1 ZINC000585112739 559030961 /nfs/dbraw/zinc/03/09/61/559030961.db2.gz UTLJQOAWQJBKEA-IBGZPJMESA-N 1 2 412.534 2.417 40 0 HEABLO CC(C)c1ccc(CN2CCc3oc(C(=O)NC[C@H]4C[N@@H+](C)CCO4)nc3C2)cc1 ZINC000585112739 559030963 /nfs/dbraw/zinc/03/09/63/559030963.db2.gz UTLJQOAWQJBKEA-IBGZPJMESA-N 1 2 412.534 2.417 40 0 HEABLO CC(=O)N1CCn2c(-c3cnn(C)c3)cnc2C12CC[NH+](Cc1nccs1)CC2 ZINC000096036936 559090800 /nfs/dbraw/zinc/09/08/00/559090800.db2.gz RSDJHHDTCLNCDZ-UHFFFAOYSA-N 1 2 411.535 2.094 40 0 HEABLO CC(C)CC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3cccc[nH+]3)C[C@@H]2C1 ZINC000096083090 559094970 /nfs/dbraw/zinc/09/49/70/559094970.db2.gz VMGXOOTYIKLIAY-CVDCTZTESA-N 1 2 414.550 2.032 40 0 HEABLO O=C(NCC[NH+]1CCOCC1)[C@H]1C[C@@]2(CO1)CN(Cc1ccccc1)c1ccccc12 ZINC000096262837 559106775 /nfs/dbraw/zinc/10/67/75/559106775.db2.gz UWKOVDBRPFCTPG-NOZRDPDXSA-N 1 2 421.541 2.182 40 0 HEABLO CC[N@@H+]1CCn2c(-c3cnn(C)c3)cnc2C12CCN(C(=O)c1ccncc1)CC2 ZINC000096263300 559107088 /nfs/dbraw/zinc/10/70/88/559107088.db2.gz OZWPSYXOVYUOMR-UHFFFAOYSA-N 1 2 405.506 2.146 40 0 HEABLO CC[N@H+]1CCn2c(-c3cnn(C)c3)cnc2C12CCN(C(=O)c1ccncc1)CC2 ZINC000096263300 559107091 /nfs/dbraw/zinc/10/70/91/559107091.db2.gz OZWPSYXOVYUOMR-UHFFFAOYSA-N 1 2 405.506 2.146 40 0 HEABLO CC[C@@]1(C(=O)OC)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 ZINC000019500750 560873709 /nfs/dbraw/zinc/87/37/09/560873709.db2.gz PMBKQMSRWLMIHT-QPXQOZNCSA-N 1 2 408.454 2.473 40 0 HEABLO Cc1nnc(C)n1N1C[NH+]=C2N[C@H]([C@H]3CC=CCC3)n3c4ccccc4nc3N2C1 ZINC000020556158 568455994 /nfs/dbraw/zinc/45/59/94/568455994.db2.gz HKWAVFZWXZLTSN-LPHOPBHVSA-N 1 2 403.494 2.432 40 0 HEABLO NC(=O)C1CC[NH+]([C@H](c2nnnn2Cc2ccc(F)cc2)c2ccc(F)cc2)CC1 ZINC000057670890 568494875 /nfs/dbraw/zinc/49/48/75/568494875.db2.gz GQBFBFCLKJOJLE-IBGZPJMESA-N 1 2 412.444 2.286 40 0 HEABLO C[NH+]1CCN(C2=C(O)N=C3OC(c4ccccc4)=C(c4ccccc4)N3C(=O)C2)CC1 ZINC000023477213 568509713 /nfs/dbraw/zinc/50/97/13/568509713.db2.gz WFZYACVAXJZFHX-IBGZPJMESA-N 1 2 416.481 2.274 40 0 HEABLO C[NH+]1CCN([C@H]2CC(=O)N3C(=NC2=O)OC(c2ccccc2)=C3c2ccccc2)CC1 ZINC000023477213 568509714 /nfs/dbraw/zinc/50/97/14/568509714.db2.gz WFZYACVAXJZFHX-IBGZPJMESA-N 1 2 416.481 2.274 40 0 HEABLO CNc1nc([C@@H]2CCN(C(=O)CCc3ccccc3OC)C2)nc2c1C[N@H+](C)CC2 ZINC000257249955 568790258 /nfs/dbraw/zinc/79/02/58/568790258.db2.gz JKJOQEOXJLZYRP-QGZVFWFLSA-N 1 2 409.534 2.464 40 0 HEABLO CNc1nc([C@@H]2CCN(C(=O)CCc3ccccc3OC)C2)nc2c1C[N@@H+](C)CC2 ZINC000257249955 568790259 /nfs/dbraw/zinc/79/02/59/568790259.db2.gz JKJOQEOXJLZYRP-QGZVFWFLSA-N 1 2 409.534 2.464 40 0 HEABLO Cc1nc(C)c(S(=O)(=O)N2CC[C@@H](c3ncncc3-c3cc[nH+]c(N)c3)C2)s1 ZINC000257335834 568814733 /nfs/dbraw/zinc/81/47/33/568814733.db2.gz YMBIUAXWKVJEER-CQSZACIVSA-N 1 2 416.532 2.372 40 0 HEABLO Cc1ccc(C(=O)NC[C@H]2CC[C@@]3(COCC[N@H+](Cc4cnc(C)nc4)C3)O2)cc1 ZINC000306126413 568889383 /nfs/dbraw/zinc/88/93/83/568889383.db2.gz DUXHJIZMVLRIJA-FYYLOGMGSA-N 1 2 410.518 2.273 40 0 HEABLO Cc1ccc(C(=O)NC[C@H]2CC[C@@]3(COCC[N@@H+](Cc4cnc(C)nc4)C3)O2)cc1 ZINC000306126413 568889386 /nfs/dbraw/zinc/88/93/86/568889386.db2.gz DUXHJIZMVLRIJA-FYYLOGMGSA-N 1 2 410.518 2.273 40 0 HEABLO COCCN1CC[C@@]2(CN(C(=O)c3ccco3)C[C@H]2c2cn(C(C)C)c[nH+]2)C1=O ZINC000306137970 568899781 /nfs/dbraw/zinc/89/97/81/568899781.db2.gz RLJLGMCEBUUHGG-KKSFZXQISA-N 1 2 400.479 2.162 40 0 HEABLO COc1ccc(OC[C@@H](O)C[N@H+](Cc2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229479 569114436 /nfs/dbraw/zinc/11/44/36/569114436.db2.gz YVUDWFKLABXDCR-PMACEKPBSA-N 1 2 419.543 2.433 40 0 HEABLO COc1ccc(OC[C@@H](O)C[N@@H+](Cc2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229479 569114438 /nfs/dbraw/zinc/11/44/38/569114438.db2.gz YVUDWFKLABXDCR-PMACEKPBSA-N 1 2 419.543 2.433 40 0 HEABLO O=C(CN(c1ccccc1)S(=O)(=O)c1ccc(F)cc1)NCCCn1cc[nH+]c1 ZINC000408616290 557542306 /nfs/dbraw/zinc/54/23/06/557542306.db2.gz FWMBVVOAFAUEGP-UHFFFAOYSA-N 1 2 416.478 2.424 40 0 HEABLO CNc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@H](C)C2 ZINC000020801781 558415555 /nfs/dbraw/zinc/41/55/55/558415555.db2.gz VAOFHSDZMULPIY-CQSZACIVSA-N 1 2 409.490 2.334 40 0 HEABLO COc1ccc(C)cc1NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000015082382 558719540 /nfs/dbraw/zinc/71/95/40/558719540.db2.gz AZCYSYSYHSOFLR-UHFFFAOYSA-N 1 2 403.504 2.192 40 0 HEABLO COc1cc(C[NH+]2CCN(C(=O)[C@@H](C)n3cc(Cl)cn3)CC2)cc(OC)c1OC ZINC000019079144 558838826 /nfs/dbraw/zinc/83/88/26/558838826.db2.gz UGULPDMQKUEAGW-CQSZACIVSA-N 1 2 422.913 2.468 40 0 HEABLO Cc1[nH+]c([C@@H]2CCCN(C(=O)c3ccc(S(N)(=O)=O)cc3)C2)c2sccn12 ZINC000019240761 558859230 /nfs/dbraw/zinc/85/92/30/558859230.db2.gz KMHZEMFXZMLZSM-CQSZACIVSA-N 1 2 404.517 2.371 40 0 HEABLO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c([C@H]4CCN(C(=O)C5CC5)C4)nc3C2)cc1 ZINC000019555609 558918522 /nfs/dbraw/zinc/91/85/22/558918522.db2.gz HTYNNVUJKHUTTK-KRWDZBQOSA-N 1 2 408.502 2.475 40 0 HEABLO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c([C@H]4CCN(C(=O)C5CC5)C4)nc3C2)cc1 ZINC000019555609 558918524 /nfs/dbraw/zinc/91/85/24/558918524.db2.gz HTYNNVUJKHUTTK-KRWDZBQOSA-N 1 2 408.502 2.475 40 0 HEABLO Cc1cc2[nH+]c(CCC(=O)NCCS(=O)(=O)N3CCCC[C@@H]3C)[nH]c2c(C)c1 ZINC000019568403 558927347 /nfs/dbraw/zinc/92/73/47/558927347.db2.gz VYKQQEAHONNZQH-INIZCTEOSA-N 1 2 406.552 2.433 40 0 HEABLO CNc1nc([C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1C[N@H+](C)CC2 ZINC000019710611 558972920 /nfs/dbraw/zinc/97/29/20/558972920.db2.gz HBPKMBRJYTXEOG-AWEZNQCLSA-N 1 2 419.526 2.214 40 0 HEABLO CNc1nc([C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1C[N@@H+](C)CC2 ZINC000019710611 558972922 /nfs/dbraw/zinc/97/29/22/558972922.db2.gz HBPKMBRJYTXEOG-AWEZNQCLSA-N 1 2 419.526 2.214 40 0 HEABLO CC[N@@H+]1CCn2c(-c3cnn(C)c3)cnc2C12CCN(C(=O)c1cccnc1)CC2 ZINC000096144974 559096986 /nfs/dbraw/zinc/09/69/86/559096986.db2.gz YEAMOADOMQEGNR-UHFFFAOYSA-N 1 2 405.506 2.146 40 0 HEABLO CC[N@H+]1CCn2c(-c3cnn(C)c3)cnc2C12CCN(C(=O)c1cccnc1)CC2 ZINC000096144974 559096987 /nfs/dbraw/zinc/09/69/87/559096987.db2.gz YEAMOADOMQEGNR-UHFFFAOYSA-N 1 2 405.506 2.146 40 0 HEABLO CC(C)n1c[nH+]c2c1[C@H](C(=O)NCc1cccnc1)N(C(=O)c1cccnc1)CC2 ZINC000096147264 559098273 /nfs/dbraw/zinc/09/82/73/559098273.db2.gz PLFFJGHIGGSUFD-HXUWFJFHSA-N 1 2 404.474 2.310 40 0 HEABLO O=C(NC[C@H]1CCCO1)c1cn(-c2[nH+]c(CNc3cccnc3)c3ccccn32)cn1 ZINC000096267074 559107955 /nfs/dbraw/zinc/10/79/55/559107955.db2.gz OJKYLBOKXSHXTP-QGZVFWFLSA-N 1 2 417.473 2.436 40 0 HEABLO Cc1ccc(C)c(Cn2c(C[NH+]3CCC(C)CC3)nc3c2c(=O)n(C)c(=O)n3C)c1 ZINC000096306531 559109271 /nfs/dbraw/zinc/10/92/71/559109271.db2.gz SSUNIALCDPDAOE-UHFFFAOYSA-N 1 2 409.534 2.331 40 0 HEABLO O=C(NCC[NH+]1CCOCC1)[C@@H]1C[C@]2(CO1)CN(Cc1ccccc1)c1ccccc12 ZINC000107275456 559165072 /nfs/dbraw/zinc/16/50/72/559165072.db2.gz UWKOVDBRPFCTPG-UKILVPOCSA-N 1 2 421.541 2.182 40 0 HEABLO O=c1c2cnc(N3CCN(c4ccccc4)CC3)nc2ccn1CCc1c[nH+]c[nH]1 ZINC000009262586 560758272 /nfs/dbraw/zinc/75/82/72/560758272.db2.gz ZUXAHBVLZHSKCM-UHFFFAOYSA-N 1 2 401.474 2.084 40 0 HEABLO O=c1c2cnc(N3CCN(c4ccccc4)CC3)nc2ccn1CCc1c[nH]c[nH+]1 ZINC000009262586 560758273 /nfs/dbraw/zinc/75/82/73/560758273.db2.gz ZUXAHBVLZHSKCM-UHFFFAOYSA-N 1 2 401.474 2.084 40 0 HEABLO COc1cc(NC(=O)CN2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)cc(OC)c1 ZINC000019824010 560875967 /nfs/dbraw/zinc/87/59/67/560875967.db2.gz UISXXQPGFGWALQ-UHFFFAOYSA-N 1 2 413.474 2.189 40 0 HEABLO CC[NH+]1CCN([C@@H](CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000020142081 560881596 /nfs/dbraw/zinc/88/15/96/560881596.db2.gz CABBDNKAFQFOHX-IBGZPJMESA-N 1 2 420.583 2.138 40 0 HEABLO CC[NH+]1CCN([C@H](CC(C)C)c2nnnn2CS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000020142084 560881611 /nfs/dbraw/zinc/88/16/11/560881611.db2.gz CABBDNKAFQFOHX-LJQANCHMSA-N 1 2 420.583 2.138 40 0 HEABLO Cc1cc(C)c(S(=O)(=O)N2CCC(C(=O)NCCCn3cc[nH+]c3)CC2)c(C)c1 ZINC000028201705 568594362 /nfs/dbraw/zinc/59/43/62/568594362.db2.gz XJXIEORVPAWJHY-UHFFFAOYSA-N 1 2 418.563 2.416 40 0 HEABLO CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)s1 ZINC000225390816 568633518 /nfs/dbraw/zinc/63/35/18/568633518.db2.gz HWLINCNMAQNBLE-UHFFFAOYSA-N 1 2 420.520 2.187 40 0 HEABLO COc1ccc(-c2csc(NC(=O)C[N@@H+]3CC[C@@]4(CCCO4)[C@@H](O)C3)n2)cc1 ZINC000257201496 568776568 /nfs/dbraw/zinc/77/65/68/568776568.db2.gz AHXHOQZPFXYYEU-PXNSSMCTSA-N 1 2 403.504 2.373 40 0 HEABLO COc1ccc(-c2csc(NC(=O)C[N@H+]3CC[C@@]4(CCCO4)[C@@H](O)C3)n2)cc1 ZINC000257201496 568776569 /nfs/dbraw/zinc/77/65/69/568776569.db2.gz AHXHOQZPFXYYEU-PXNSSMCTSA-N 1 2 403.504 2.373 40 0 HEABLO Cc1cc(C)n(C)c(=O)c1C(=O)N1CC[C@H](c2ncncc2-c2cc[nH+]c(N)c2)C1 ZINC000257203839 568777198 /nfs/dbraw/zinc/77/71/98/568777198.db2.gz ARWXHANVFLDZGR-INIZCTEOSA-N 1 2 404.474 2.066 40 0 HEABLO CN(C)c1ncc(C[N@@H+]2CCO[C@@H](c3cccc(-c4cccc(C(N)=O)c4)n3)C2)cn1 ZINC000257227882 568784425 /nfs/dbraw/zinc/78/44/25/568784425.db2.gz FRJNSVKEAZOGTN-OAQYLSRUSA-N 1 2 418.501 2.277 40 0 HEABLO CN(C)c1ncc(C[N@H+]2CCO[C@@H](c3cccc(-c4cccc(C(N)=O)c4)n3)C2)cn1 ZINC000257227882 568784426 /nfs/dbraw/zinc/78/44/26/568784426.db2.gz FRJNSVKEAZOGTN-OAQYLSRUSA-N 1 2 418.501 2.277 40 0 HEABLO Cc1cc2[nH]c(CCC(=O)N3CC[C@H](O)[C@@H](NC(=O)C(C)C)CC3)[nH+]c2cc1C ZINC000257244527 568788763 /nfs/dbraw/zinc/78/87/63/568788763.db2.gz ILTPBHIIDPMSPZ-LPHOPBHVSA-N 1 2 400.523 2.236 40 0 HEABLO Cc1nonc1NC(=O)C[NH+]1CCC2(CC1)CC=CCN(CCc1ccccc1)C2=O ZINC000257250224 568790396 /nfs/dbraw/zinc/79/03/96/568790396.db2.gz JLQBNHUSUSZCBM-UHFFFAOYSA-N 1 2 423.517 2.430 40 0 HEABLO Cc1cc2[nH+]c(CCC(=O)N3CC[C@H](O)[C@@H](NC(=O)C(C)C)CC3)[nH]c2c(C)c1 ZINC000257280327 568798568 /nfs/dbraw/zinc/79/85/68/568798568.db2.gz OKKSEQIMAAKTKM-WMZOPIPTSA-N 1 2 400.523 2.236 40 0 HEABLO Cc1nonc1NC(=O)C[NH+]1CCC(c2ccc(-c3ccc(C(N)=O)cc3)cn2)CC1 ZINC000257282829 568799255 /nfs/dbraw/zinc/79/92/55/568799255.db2.gz OVMBEUBMUMADML-UHFFFAOYSA-N 1 2 420.473 2.357 40 0 HEABLO Cc1nn(C(F)F)cc1S(=O)(=O)N1CC[C@H](c2n[nH]cc2-c2cc[nH+]c(N)c2)C1 ZINC000257319550 568810200 /nfs/dbraw/zinc/81/02/00/568810200.db2.gz VSZGHNVRFGDVJM-LBPRGKRZSA-N 1 2 423.449 2.132 40 0 HEABLO COCCN1CC[C@@]2(CN(C(=O)c3ccco3)C[C@@H]2c2cn(C(C)C)c[nH+]2)C1=O ZINC000306137968 568899773 /nfs/dbraw/zinc/89/97/73/568899773.db2.gz RLJLGMCEBUUHGG-IERDGZPVSA-N 1 2 400.479 2.162 40 0 HEABLO Cc1ncsc1C(=O)N[C@H]1CCCC[C@]12C[N@H+](Cc1ncccc1O)CCO2 ZINC000306142547 568904244 /nfs/dbraw/zinc/90/42/44/568904244.db2.gz XCQAWEIMGDWUOX-PXNSSMCTSA-N 1 2 402.520 2.496 40 0 HEABLO Cc1ncsc1C(=O)N[C@H]1CCCC[C@]12C[N@@H+](Cc1ncccc1O)CCO2 ZINC000306142547 568904245 /nfs/dbraw/zinc/90/42/45/568904245.db2.gz XCQAWEIMGDWUOX-PXNSSMCTSA-N 1 2 402.520 2.496 40 0 HEABLO Cc1nn2c(nccc2[C@H]2CCN(C(=O)c3ccccc3)C2)c1C[NH+]1CCOCC1 ZINC000019707982 569348043 /nfs/dbraw/zinc/34/80/43/569348043.db2.gz HVIXSHQSLNONMA-IBGZPJMESA-N 1 2 405.502 2.500 40 0 HEABLO C[N@@H+]1C[C@@H](NC(=O)COc2ccccc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000020464368 575366499 /nfs/dbraw/zinc/36/64/99/575366499.db2.gz VJQCRKJUZACTID-RDJZCZTQSA-N 1 2 422.441 2.406 40 0 biogenic,in-vitro HEABLO C[N@H+]1C[C@@H](NC(=O)COc2ccccc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000020464368 575366504 /nfs/dbraw/zinc/36/65/04/575366504.db2.gz VJQCRKJUZACTID-RDJZCZTQSA-N 1 2 422.441 2.406 40 0 biogenic,in-vitro HEABLO O=C(NC[C@H]1OC[C@@H]([NH+](Cc2ccccn2)Cc2ccccn2)[C@@H]1O)c1ccccc1 ZINC000077263667 291212006 /nfs/dbraw/zinc/21/20/06/291212006.db2.gz XDJRFDDHJAMHIX-ZLNRFVROSA-N 1 2 418.497 2.037 40 0 biogenic,in-vitro HEABLO O=C([C@@H]1Cc2[nH]c[nH+]c2CN1Cc1cccc(OC(F)(F)F)c1)N1CCOCC1 ZINC000015676240 291213264 /nfs/dbraw/zinc/21/32/64/291213264.db2.gz PRUUCDCLMLDXHF-KRWDZBQOSA-N 1 2 410.396 2.094 40 0 biogenic,in-vitro HEABLO O=C([C@@H]1Cc2[nH+]c[nH]c2CN1Cc1cccc(OC(F)(F)F)c1)N1CCOCC1 ZINC000015676240 291213267 /nfs/dbraw/zinc/21/32/67/291213267.db2.gz PRUUCDCLMLDXHF-KRWDZBQOSA-N 1 2 410.396 2.094 40 0 biogenic,in-vitro HEABLO CCOC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000245229697 521355134 /nfs/dbraw/zinc/35/51/34/521355134.db2.gz DGAIGWIEGQQYBQ-ZBNTXBBCSA-N 1 2 422.481 2.121 40 0 HEABLO CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)N1CC[NH+](C)CC1 ZINC000408559387 557456878 /nfs/dbraw/zinc/45/68/78/557456878.db2.gz ZMVLUHMWXHUAIT-UHFFFAOYSA-N 1 2 409.943 2.397 40 0 HEABLO O=C(NC1CC[NH+]([C@@H]2CC(=O)N(c3ccccc3F)C2=O)CC1)c1ccc(F)cc1 ZINC000004785281 557597893 /nfs/dbraw/zinc/59/78/93/557597893.db2.gz PABZVRVGWCSMBY-LJQANCHMSA-N 1 2 413.424 2.491 40 0 HEABLO CC(=O)Nc1ccc(NC(=O)[C@H]2CC(=O)Nc3[nH+]c(N4CCCCC4)nc(N)c32)cc1 ZINC000020674015 558398999 /nfs/dbraw/zinc/39/89/99/558398999.db2.gz DTDYLPUNBWPFCQ-HNNXBMFYSA-N 1 2 423.477 2.072 40 0 HEABLO COc1cc2c(cc1OC)C[N@@H+]([C@H]1CC(=O)N(c3ccc4c(c3)OCO4)C1=O)CC2 ZINC000022609411 558501423 /nfs/dbraw/zinc/50/14/23/558501423.db2.gz CRBGNKHOCCAQKF-INIZCTEOSA-N 1 2 410.426 2.123 40 0 HEABLO COc1cc2c(cc1OC)C[N@H+]([C@H]1CC(=O)N(c3ccc4c(c3)OCO4)C1=O)CC2 ZINC000022609411 558501424 /nfs/dbraw/zinc/50/14/24/558501424.db2.gz CRBGNKHOCCAQKF-INIZCTEOSA-N 1 2 410.426 2.123 40 0 HEABLO CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)c1cc(C2CC2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000019082228 558840019 /nfs/dbraw/zinc/84/00/19/558840019.db2.gz JXEMJLOOLURXCL-CRAIPNDOSA-N 1 2 419.551 2.161 40 0 HEABLO Cc1csc2c([C@H]3CCCN(C(=O)CCCN4C(=O)CNC4=O)C3)[nH+]c(C)n12 ZINC000019240404 558859071 /nfs/dbraw/zinc/85/90/71/558859071.db2.gz YPWSQQJGDCXVRJ-AWEZNQCLSA-N 1 2 403.508 2.051 40 0 HEABLO CNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)C[N@H+](Cc2cnn(C)c2)CCO1 ZINC000019591929 558942831 /nfs/dbraw/zinc/94/28/31/558942831.db2.gz PVGVLHBQDWLWSM-QHCPKHFHSA-N 1 2 405.502 2.042 40 0 HEABLO CNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)C[N@@H+](Cc2cnn(C)c2)CCO1 ZINC000019591929 558942832 /nfs/dbraw/zinc/94/28/32/558942832.db2.gz PVGVLHBQDWLWSM-QHCPKHFHSA-N 1 2 405.502 2.042 40 0 HEABLO CC(=O)Oc1ccc(C[N@H+]2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1 ZINC000072347308 558944208 /nfs/dbraw/zinc/94/42/08/558944208.db2.gz MBAIQLJQYZEILF-GASCZTMLSA-N 1 2 412.490 2.279 40 0 HEABLO CC(=O)Oc1ccc(C[N@@H+]2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1 ZINC000072347308 558944210 /nfs/dbraw/zinc/94/42/10/558944210.db2.gz MBAIQLJQYZEILF-GASCZTMLSA-N 1 2 412.490 2.279 40 0 HEABLO Cc1ccc([C@H](CNC(=O)c2cnc3c(C)cccn3c2=O)[NH+]2CCOCC2)cc1 ZINC000019714660 558974819 /nfs/dbraw/zinc/97/48/19/558974819.db2.gz VPSWHVYJKBNMRM-FQEVSTJZSA-N 1 2 406.486 2.115 40 0 HEABLO O=C(NC1CC2(C1)CC[NH+](Cc1cc(F)ccc1F)CC2)[C@H]1CCCS1(=O)=O ZINC000585102888 559026317 /nfs/dbraw/zinc/02/63/17/559026317.db2.gz GWGLTYKTGGQJJH-GOSISDBHSA-N 1 2 412.502 2.403 40 0 HEABLO CC(C)n1c[nH+]c2c1[C@H](C(=O)NCc1ccncc1)N(C(=O)c1cccnc1)CC2 ZINC000096147266 559098271 /nfs/dbraw/zinc/09/82/71/559098271.db2.gz AKEYQYADWHFGKM-HXUWFJFHSA-N 1 2 404.474 2.310 40 0 HEABLO Cc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)NCCCc1ccccc1 ZINC000096234483 559103106 /nfs/dbraw/zinc/10/31/06/559103106.db2.gz GRRBMBAFFQJHRG-UHFFFAOYSA-N 1 2 415.559 2.294 40 0 HEABLO CC(C)CCN1[C@H]2CC[N@H+](CC(=O)N(C)C)CC[C@@H]2Oc2ccccc2S1(=O)=O ZINC000096263934 559107302 /nfs/dbraw/zinc/10/73/02/559107302.db2.gz RSBAQVDQAUQMPY-ROUUACIJSA-N 1 2 423.579 2.037 40 0 HEABLO CC(C)CCN1[C@H]2CC[N@@H+](CC(=O)N(C)C)CC[C@@H]2Oc2ccccc2S1(=O)=O ZINC000096263934 559107303 /nfs/dbraw/zinc/10/73/03/559107303.db2.gz RSBAQVDQAUQMPY-ROUUACIJSA-N 1 2 423.579 2.037 40 0 HEABLO Cc1cc(OC[C@H](O)C[NH+]2CCN(C[C@@H](O)COC(C)C)CC2)cc(C)c1Cl ZINC000019361056 560885605 /nfs/dbraw/zinc/88/56/05/560885605.db2.gz XHDFSXYOJBVTGO-RTBURBONSA-N 1 2 414.974 2.100 40 0 HEABLO Cc1ccc[nH+]c1Nc1ccc([C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)nc1 ZINC000257210049 568779004 /nfs/dbraw/zinc/77/90/04/568779004.db2.gz BSXQHYMTLHCECG-KRWDZBQOSA-N 1 2 414.491 2.024 40 0 HEABLO COc1ccc(S(=O)(=O)N2CC[C@@H](c3ncncc3-c3cc[nH+]c(N)c3)C2)cc1 ZINC000257214787 568780480 /nfs/dbraw/zinc/78/04/80/568780480.db2.gz CNKYOYHSNQWAII-OAHLLOKOSA-N 1 2 411.487 2.308 40 0 HEABLO Cc1cc(OCC(=O)N2CC[C@H](O)[C@@H](NC(=O)C(C)C)CC2)c2cccc(C)c2[nH+]1 ZINC000257314992 568808744 /nfs/dbraw/zinc/80/87/44/568808744.db2.gz UZLMXTUCIIVTPU-OALUTQOASA-N 1 2 413.518 2.355 40 0 HEABLO Cc1[nH+]c2ccccc2n1CCC(=O)N(C)C[C@@]1(O)CCCN(c2cc(C)ncn2)C1 ZINC000257321044 568810706 /nfs/dbraw/zinc/81/07/06/568810706.db2.gz VZVVTFGNCBYKAL-QHCPKHFHSA-N 1 2 422.533 2.323 40 0 HEABLO Cc1cc(CN2CCC[C@]3(C[N@@H+](Cc4ccnn4C)CC(F)(F)C3)C2=O)n(C)n1 ZINC000306131824 568894238 /nfs/dbraw/zinc/89/42/38/568894238.db2.gz KQJLLMXEZNBUQM-IBGZPJMESA-N 1 2 406.481 2.112 40 0 HEABLO Cc1cc(CN2CCC[C@]3(C[N@H+](Cc4ccnn4C)CC(F)(F)C3)C2=O)n(C)n1 ZINC000306131824 568894236 /nfs/dbraw/zinc/89/42/36/568894236.db2.gz KQJLLMXEZNBUQM-IBGZPJMESA-N 1 2 406.481 2.112 40 0 HEABLO COC(=O)c1ccc(Nc2cc(-c3ccccc3)[nH+]c(NCCCO)n2)cc1OC ZINC000328964507 568969971 /nfs/dbraw/zinc/96/99/71/568969971.db2.gz BUVCJHFZHXHECX-UHFFFAOYSA-N 1 2 408.458 2.321 40 0 HEABLO Cc1ccc2c(c1)C[N@@H+](C)C[C@@]1(CCCN(C(=O)C[C@H]3CCS(=O)(=O)C3)C1)O2 ZINC000247962313 569315902 /nfs/dbraw/zinc/31/59/02/569315902.db2.gz FOGANOVRUKIBBY-DYESRHJHSA-N 1 2 406.548 2.005 40 0 HEABLO Cc1ccc2c(c1)C[N@H+](C)C[C@@]1(CCCN(C(=O)C[C@H]3CCS(=O)(=O)C3)C1)O2 ZINC000247962313 569315903 /nfs/dbraw/zinc/31/59/03/569315903.db2.gz FOGANOVRUKIBBY-DYESRHJHSA-N 1 2 406.548 2.005 40 0 HEABLO CC(=O)N1CCC[C@H]1c1nc(C[N@H+](C)CC(=O)NC2CCCCC2)cc(N(C)C)n1 ZINC000019760220 569348877 /nfs/dbraw/zinc/34/88/77/569348877.db2.gz LMHLFWKBNBAIPE-IBGZPJMESA-N 1 2 416.570 2.107 40 0 HEABLO CC(=O)N1CCC[C@H]1c1nc(C[N@@H+](C)CC(=O)NC2CCCCC2)cc(N(C)C)n1 ZINC000019760220 569348878 /nfs/dbraw/zinc/34/88/78/569348878.db2.gz LMHLFWKBNBAIPE-IBGZPJMESA-N 1 2 416.570 2.107 40 0 HEABLO Cc1cc(C)nc(Nc2nccnc2[C@@H]2CCCN(C(=O)C=Cc3c[nH]c[nH+]3)C2)n1 ZINC000585290508 571306269 /nfs/dbraw/zinc/30/62/69/571306269.db2.gz BSSAINMJZBAAQX-SQRWCISFSA-N 1 2 404.478 2.770 40 0 HEABLO CCCS(=O)(=O)N1Cc2c([nH+]cn2Cc2ccc(Cl)cc2)C[C@H]1C(=O)OC ZINC000015676446 291203995 /nfs/dbraw/zinc/20/39/95/291203995.db2.gz OPODTICCJZAMCW-INIZCTEOSA-N 1 2 411.911 2.224 40 0 biogenic,in-vitro HEABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccccc3)c2CN1S(=O)(=O)c1ccccc1 ZINC000015676395 291205909 /nfs/dbraw/zinc/20/59/09/291205909.db2.gz UULWNJGIUYMKNG-IBGZPJMESA-N 1 2 411.483 2.220 40 0 biogenic,in-vitro HEABLO COc1ccc2c(c1)nc1n2[C@@H](C[NH+](Cc2cnn(C)c2)Cc2cnn(C)c2)COC1 ZINC000096112403 291209057 /nfs/dbraw/zinc/20/90/57/291209057.db2.gz RMZRVCFBHSFMFV-SFHVURJKSA-N 1 2 421.505 2.286 40 0 biogenic,in-vitro HEABLO CS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1ccccc1F ZINC000044899990 525150800 /nfs/dbraw/zinc/15/08/00/525150800.db2.gz PZWPVIPFINKJBW-UHFFFAOYSA-N 1 2 402.451 2.094 40 0 HEABLO COCc1nnc(NC(=O)C[N@@H+]2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)s1 ZINC000019719781 558258122 /nfs/dbraw/zinc/25/81/22/558258122.db2.gz SODPJGBKKKOFGE-CYBMUJFWSA-N 1 2 400.508 2.454 40 0 HEABLO COCc1nnc(NC(=O)C[N@H+]2CCC[C@H](Cc3nc4ccccc4[nH]3)C2)s1 ZINC000019719781 558258124 /nfs/dbraw/zinc/25/81/24/558258124.db2.gz SODPJGBKKKOFGE-CYBMUJFWSA-N 1 2 400.508 2.454 40 0 HEABLO CN([C@H]1CCC[N@H+](CC(=O)Nc2nccs2)CC1)S(=O)(=O)Cc1ccccc1 ZINC000019749784 558269678 /nfs/dbraw/zinc/26/96/78/558269678.db2.gz VXKLMRFTOHBEAQ-KRWDZBQOSA-N 1 2 422.576 2.398 40 0 HEABLO CN([C@H]1CCC[N@@H+](CC(=O)Nc2nccs2)CC1)S(=O)(=O)Cc1ccccc1 ZINC000019749784 558269680 /nfs/dbraw/zinc/26/96/80/558269680.db2.gz VXKLMRFTOHBEAQ-KRWDZBQOSA-N 1 2 422.576 2.398 40 0 HEABLO Cc1nc(C2CC[NH+](CC(=O)Nc3nccs3)CC2)ncc1C(=O)N1CCCC1 ZINC000019753130 558272260 /nfs/dbraw/zinc/27/22/60/558272260.db2.gz GYAJEDJRWYTBEG-UHFFFAOYSA-N 1 2 414.535 2.296 40 0 HEABLO CC(=O)Nc1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH+]c(N4CCCCC4)nc(N)c32)cc1 ZINC000020674012 558399024 /nfs/dbraw/zinc/39/90/24/558399024.db2.gz DTDYLPUNBWPFCQ-OAHLLOKOSA-N 1 2 423.477 2.072 40 0 HEABLO CCNC(=O)c1cc(S(=O)(=O)NCc2ccccc2-n2cc[nH+]c2)ccc1OC ZINC000022525517 558495620 /nfs/dbraw/zinc/49/56/20/558495620.db2.gz QKINMIVVXAYQQF-UHFFFAOYSA-N 1 2 414.487 2.109 40 0 HEABLO O=C(CN(C1CCCCC1)S(=O)(=O)c1ccccc1)NCCCn1cc[nH+]c1 ZINC000016491258 558794586 /nfs/dbraw/zinc/79/45/86/558794586.db2.gz OJLNVHQZWPPMCL-UHFFFAOYSA-N 1 2 404.536 2.413 40 0 HEABLO Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)[C@H](C)[NH+]3CCOCC3)CC1)N2 ZINC000019128381 558844991 /nfs/dbraw/zinc/84/49/91/558844991.db2.gz NAEMMMJBOLFVCK-BHYGNILZSA-N 1 2 411.497 2.141 40 0 HEABLO CCS(=O)(=O)N1CCN(c2ncc(-c3[nH]cc[nH+]3)c(-c3ccc(F)cc3)n2)CC1 ZINC000019520380 558901242 /nfs/dbraw/zinc/90/12/42/558901242.db2.gz NLJWVOMVXKFOAK-UHFFFAOYSA-N 1 2 416.482 2.145 40 0 HEABLO Cc1nnnn1-c1cc(C(=O)Nc2cccc(OCC[NH+]3CCOCC3)c2)ccc1C ZINC000019658173 558950251 /nfs/dbraw/zinc/95/02/51/558950251.db2.gz SUIKGVSQQURQQK-UHFFFAOYSA-N 1 2 422.489 2.242 40 0 HEABLO CC(C)n1c[nH+]c2c1[C@@H](C(=O)NCc1ccncc1)N(C(=O)c1cccnc1)CC2 ZINC000096147267 559098240 /nfs/dbraw/zinc/09/82/40/559098240.db2.gz AKEYQYADWHFGKM-FQEVSTJZSA-N 1 2 404.474 2.310 40 0 HEABLO Cc1ccc(C(=O)NCCSC(C)(C)C)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000096247949 559105145 /nfs/dbraw/zinc/10/51/45/559105145.db2.gz PJCYIMQQOGNRDC-UHFFFAOYSA-N 1 2 413.609 2.193 40 0 HEABLO Cc1ccc(NC(=O)N2CCc3[nH+]c(N4CCOCC4)nc(N(C)C)c3CC2)cc1 ZINC000096254919 559105973 /nfs/dbraw/zinc/10/59/73/559105973.db2.gz RPXNDINSTUKFQH-UHFFFAOYSA-N 1 2 410.522 2.320 40 0 HEABLO Cc1ccc2cc([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCCC3)c(=O)[nH]c2c1C ZINC000000889747 560542146 /nfs/dbraw/zinc/54/21/46/560542146.db2.gz XNYAVFVIOUSCIH-XLIONFOSSA-N 1 2 408.506 2.496 40 0 HEABLO CCc1nn2c(nnc(C(=O)N3CC[NH+](C)CC3)c2C)c1-c1ccc(OC)c(OC)c1 ZINC000013639287 560826023 /nfs/dbraw/zinc/82/60/23/560826023.db2.gz GYZZOTJRUXRJPK-UHFFFAOYSA-N 1 2 424.505 2.067 40 0 HEABLO COCCn1nnnc1[C@@H](c1ccccc1)N1CC[NH+](Cc2ccccc2OC)CC1 ZINC000019594057 560875349 /nfs/dbraw/zinc/87/53/49/560875349.db2.gz LZWPHUOMZHZKTD-JOCHJYFZSA-N 1 2 422.533 2.235 40 0 HEABLO CCOC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000020150420 560881689 /nfs/dbraw/zinc/88/16/89/560881689.db2.gz DGAIGWIEGQQYBQ-UECWXEIQSA-N 1 2 422.481 2.121 40 0 HEABLO Cc1ccc2cc([C@H](c3nnnn3C(C)(C)C)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1C ZINC000057608412 568494087 /nfs/dbraw/zinc/49/40/87/568494087.db2.gz DRTOAKUNGFRNDP-LJQANCHMSA-N 1 2 410.522 2.433 40 0 HEABLO CC(=O)N(Cc1ccc(F)cc1)[C@@H](C(=O)NCC[NH+]1CCOCC1)c1ccccc1 ZINC000223474721 568549836 /nfs/dbraw/zinc/54/98/36/568549836.db2.gz YPDVEENPGQTQDL-JOCHJYFZSA-N 1 2 413.493 2.364 40 0 HEABLO Cc1ccc(CN(CC(=O)NCc2ccc(-n3cc[nH+]c3)cc2)S(C)(=O)=O)cc1 ZINC000224297189 568576829 /nfs/dbraw/zinc/57/68/29/568576829.db2.gz WVCRVIWALMPETR-UHFFFAOYSA-N 1 2 412.515 2.259 40 0 HEABLO COc1ccc(C(=O)Nc2ccc(C)c(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1F ZINC000225395490 568633611 /nfs/dbraw/zinc/63/36/11/568633611.db2.gz GBGVYKWHKGBLGO-UHFFFAOYSA-N 1 2 421.494 2.331 40 0 HEABLO CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)sc(=O)n3Cc2ccccc2)CC1 ZINC000225743615 568670436 /nfs/dbraw/zinc/67/04/36/568670436.db2.gz HOULVLPOMIWJOF-UHFFFAOYSA-N 1 2 417.556 2.438 40 0 HEABLO S=C(NCC[NH+]1CCOCC1)Nc1nc(Cl)cc(N2Cc3ccccc3C2)n1 ZINC000225906086 568684878 /nfs/dbraw/zinc/68/48/78/568684878.db2.gz WKLRXTBMHZFOFE-UHFFFAOYSA-N 1 2 418.954 2.269 40 0 HEABLO Cc1cc(C(=O)N2CCC[C@@H](CC(=O)NCCn3cc[nH+]c3)C2)nn1-c1ccccc1 ZINC000257217351 568781039 /nfs/dbraw/zinc/78/10/39/568781039.db2.gz CYORJQYUHUFBAP-IBGZPJMESA-N 1 2 420.517 2.436 40 0 HEABLO CC(C)Cc1[nH+]c2ccccc2n1CC(=O)N1CC[C@H](O)[C@@H](NC(=O)C(C)C)CC1 ZINC000257231287 568785153 /nfs/dbraw/zinc/78/51/53/568785153.db2.gz GGANUYHAFDTTFJ-ICSRJNTNSA-N 1 2 414.550 2.359 40 0 HEABLO CNc1nc([C@@H]2CCN(S(=O)(=O)c3ccc(C)c(C)c3)C2)nc2c1C[N@H+](C)CC2 ZINC000257244951 568788881 /nfs/dbraw/zinc/78/88/81/568788881.db2.gz INLGVKAOBQLLAM-MRXNPFEDSA-N 1 2 415.563 2.301 40 0 HEABLO CNc1nc([C@@H]2CCN(S(=O)(=O)c3ccc(C)c(C)c3)C2)nc2c1C[N@@H+](C)CC2 ZINC000257244951 568788883 /nfs/dbraw/zinc/78/88/83/568788883.db2.gz INLGVKAOBQLLAM-MRXNPFEDSA-N 1 2 415.563 2.301 40 0 HEABLO Cc1cc(N2CCC[C@@](O)(CN(C)C(=O)CCc3nc4ccccc4[nH]3)C2)nc[nH+]1 ZINC000257286258 568800522 /nfs/dbraw/zinc/80/05/22/568800522.db2.gz PKXSDGAPWFGWIC-JOCHJYFZSA-N 1 2 408.506 2.084 40 0 HEABLO CNc1nc([C@@H]2CCN(C(=O)CCc3ccc(OC)cc3)C2)nc2c1C[N@H+](C)CC2 ZINC000257325884 568811985 /nfs/dbraw/zinc/81/19/85/568811985.db2.gz WUVZBTKQCOLGNH-QGZVFWFLSA-N 1 2 409.534 2.464 40 0 HEABLO CNc1nc([C@@H]2CCN(C(=O)CCc3ccc(OC)cc3)C2)nc2c1C[N@@H+](C)CC2 ZINC000257325884 568811986 /nfs/dbraw/zinc/81/19/86/568811986.db2.gz WUVZBTKQCOLGNH-QGZVFWFLSA-N 1 2 409.534 2.464 40 0 HEABLO O=C(C1=COCCO1)N(CCC[NH+]1CCOCC1)c1nc2ccc(F)cc2s1 ZINC000022997736 568824216 /nfs/dbraw/zinc/82/42/16/568824216.db2.gz BJCXNAQHITVAAI-UHFFFAOYSA-N 1 2 407.467 2.379 40 0 HEABLO Cc1ccc(C(=O)NC[C@H]2CC[C@]3(COCC[N@H+](Cc4cnc(C)nc4)C3)O2)cc1 ZINC000306126414 568889422 /nfs/dbraw/zinc/88/94/22/568889422.db2.gz DUXHJIZMVLRIJA-GGAORHGYSA-N 1 2 410.518 2.273 40 0 HEABLO Cc1ccc(C(=O)NC[C@H]2CC[C@]3(COCC[N@@H+](Cc4cnc(C)nc4)C3)O2)cc1 ZINC000306126414 568889423 /nfs/dbraw/zinc/88/94/23/568889423.db2.gz DUXHJIZMVLRIJA-GGAORHGYSA-N 1 2 410.518 2.273 40 0 HEABLO CC(C)n1c[nH+]c([C@@H]2CN(C(=O)c3ccn(C)n3)C[C@]23CCN(CC2CC2)C3=O)c1 ZINC000306129765 568892342 /nfs/dbraw/zinc/89/23/42/568892342.db2.gz IMIHTIUUEJYIJU-HTAPYJJXSA-N 1 2 410.522 2.066 40 0 HEABLO COC(=O)c1ccc(Nc2cc(-c3ccccc3)[nH+]c(N[C@@H](C)CO)n2)cc1OC ZINC000328997934 568972071 /nfs/dbraw/zinc/97/20/71/568972071.db2.gz JQOLDOITVXYHHO-AWEZNQCLSA-N 1 2 408.458 2.319 40 0 HEABLO NC(=O)[C@@H]1CCCN(c2nc(N3CCCC3)nc3c2C[N@H+](Cc2ccccc2)CC3)C1 ZINC000019372322 569345492 /nfs/dbraw/zinc/34/54/92/569345492.db2.gz OMYCBRSHBSCTNR-LJQANCHMSA-N 1 2 420.561 2.337 40 0 HEABLO NC(=O)[C@@H]1CCCN(c2nc(N3CCCC3)nc3c2C[N@@H+](Cc2ccccc2)CC3)C1 ZINC000019372322 569345493 /nfs/dbraw/zinc/34/54/93/569345493.db2.gz OMYCBRSHBSCTNR-LJQANCHMSA-N 1 2 420.561 2.337 40 0 HEABLO COc1ccccc1CNc1[nH]nc2nc([C@H]3CCN(C(=O)C[NH+](C)C)C3)ccc21 ZINC000019705141 569347867 /nfs/dbraw/zinc/34/78/67/569347867.db2.gz YJBVSJNGLLKRHQ-INIZCTEOSA-N 1 2 408.506 2.456 40 0 HEABLO Cn1c2nnc(C[N@@H+]3CCC[C@H](C(=O)Nc4ccccc4)C3)n2c2ccccc2c1=O ZINC000027571744 569374701 /nfs/dbraw/zinc/37/47/01/569374701.db2.gz BLDFFOZCNUCNRG-INIZCTEOSA-N 1 2 416.485 2.432 40 0 HEABLO Cn1c2nnc(C[N@H+]3CCC[C@H](C(=O)Nc4ccccc4)C3)n2c2ccccc2c1=O ZINC000027571744 569374703 /nfs/dbraw/zinc/37/47/03/569374703.db2.gz BLDFFOZCNUCNRG-INIZCTEOSA-N 1 2 416.485 2.432 40 0 HEABLO CCCc1cc(N2CCN([C@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)nc(C)[nH+]1 ZINC000004753852 132287650 /nfs/dbraw/zinc/28/76/50/132287650.db2.gz SKXFZWDDWGEDLR-IBGZPJMESA-N 1 2 411.481 2.331 40 0 HEABLO O=c1c2c(ccn1CC[NH+]1CCOCC1)nc1ncnn1c2-c1ccccc1Cl ZINC000040398065 527456303 /nfs/dbraw/zinc/45/63/03/527456303.db2.gz XBYMNYRPDQEHDG-UHFFFAOYSA-N 1 2 410.865 2.092 40 0 HEABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)C1CCCCC1 ZINC000408618782 557535529 /nfs/dbraw/zinc/53/55/29/557535529.db2.gz FUWMBOOYITVDRE-DHZHZOJOSA-N 1 2 419.591 2.438 40 0 HEABLO COCCN1C[NH+]=C2N[C@@H](c3ccc(OC)cc3OC)n3c4ccccc4nc3N2C1 ZINC000019960341 558315558 /nfs/dbraw/zinc/31/55/58/558315558.db2.gz YIGUPTXPDSTBHP-HXUWFJFHSA-N 1 2 422.489 2.243 40 0 HEABLO Cc1ccc2c(c1)C[N@@H+](C)C[C@]1(CCCN(C(=O)C[C@@H]3CCS(=O)(=O)C3)C1)O2 ZINC000012365369 558387851 /nfs/dbraw/zinc/38/78/51/558387851.db2.gz FOGANOVRUKIBBY-UWJYYQICSA-N 1 2 406.548 2.005 40 0 HEABLO Cc1ccc2c(c1)C[N@H+](C)C[C@]1(CCCN(C(=O)C[C@@H]3CCS(=O)(=O)C3)C1)O2 ZINC000012365369 558387855 /nfs/dbraw/zinc/38/78/55/558387855.db2.gz FOGANOVRUKIBBY-UWJYYQICSA-N 1 2 406.548 2.005 40 0 HEABLO Cc1cc2ncc(C(=O)N3CC[NH+](CCOc4ccc(Cl)cc4)CC3)c(N)n2n1 ZINC000019130290 558845305 /nfs/dbraw/zinc/84/53/05/558845305.db2.gz SJQNSDCIKAHKSU-UHFFFAOYSA-N 1 2 414.897 2.110 40 0 HEABLO COc1cc(C[N@@H+]2CCc3nc(-c4cnc(C)cn4)[nH]c(=O)c3C2)cc(OC)c1OC ZINC000019239066 558857766 /nfs/dbraw/zinc/85/77/66/558857766.db2.gz ULKAXZBYDCWTEN-UHFFFAOYSA-N 1 2 423.473 2.119 40 0 HEABLO COc1cc(C[N@H+]2CCc3nc(-c4cnc(C)cn4)[nH]c(=O)c3C2)cc(OC)c1OC ZINC000019239066 558857767 /nfs/dbraw/zinc/85/77/67/558857767.db2.gz ULKAXZBYDCWTEN-UHFFFAOYSA-N 1 2 423.473 2.119 40 0 HEABLO COc1cccc([C@@H](NC(=O)c2ccoc2CN2CCOCC2)c2[nH+]ccn2C)c1 ZINC000019291250 558863611 /nfs/dbraw/zinc/86/36/11/558863611.db2.gz DUZBAEDJMDNTIS-HXUWFJFHSA-N 1 2 410.474 2.373 40 0 HEABLO O=C([C@@H](c1ccc(Cl)cc1)N1CCOCC1)N1CC[NH+](Cc2ccccn2)CC1 ZINC000019401763 558883584 /nfs/dbraw/zinc/88/35/84/558883584.db2.gz XAPVUMLQEIGDKB-OAQYLSRUSA-N 1 2 414.937 2.453 40 0 HEABLO CCCc1nccc(-c2c[nH]nc2C2CCN(C(=O)[C@H](C)[NH+]3CCOCC3)CC2)n1 ZINC000019525802 558907327 /nfs/dbraw/zinc/90/73/27/558907327.db2.gz KWGSYXJDHOKWJR-INIZCTEOSA-N 1 2 412.538 2.246 40 0 HEABLO C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2coc4ccccc4c2=O)C3)C[C@H](C)O1 ZINC000072335579 558936623 /nfs/dbraw/zinc/93/66/23/558936623.db2.gz QWDKNMLYYNCKCZ-GJZGRUSLSA-N 1 2 422.485 2.048 40 0 HEABLO C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2coc4ccccc4c2=O)C3)C[C@H](C)O1 ZINC000072335579 558936625 /nfs/dbraw/zinc/93/66/25/558936625.db2.gz QWDKNMLYYNCKCZ-GJZGRUSLSA-N 1 2 422.485 2.048 40 0 HEABLO Cc1noc(C)c1C(=O)N1CCC(c2ccc(C(=O)N3CC[NH+](C)CC3)cn2)CC1 ZINC000019705804 558968288 /nfs/dbraw/zinc/96/82/88/558968288.db2.gz DXCLUIZHFQXEAQ-UHFFFAOYSA-N 1 2 411.506 2.094 40 0 HEABLO Cc1ccc(F)c(S(=O)(=O)N2CCO[C@H](c3n[nH]cc3-c3cc[nH+]c(N)c3)C2)c1 ZINC000072391977 558971745 /nfs/dbraw/zinc/97/17/45/558971745.db2.gz CLZZIYXAMAXRPW-INIZCTEOSA-N 1 2 417.466 2.264 40 0 HEABLO CCCc1cc(N2CCN([C@@H]3CC(=O)N(c4ccc(F)cc4)C3=O)CC2)nc(C)[nH+]1 ZINC000100211123 559131881 /nfs/dbraw/zinc/13/18/81/559131881.db2.gz SKXFZWDDWGEDLR-LJQANCHMSA-N 1 2 411.481 2.331 40 0 HEABLO COc1ccc(CN2CC3(C2)CN(CCc2ccccc2)C[C@H]2C[C@@H](O)C[N@H+]23)cc1 ZINC000514289513 560032467 /nfs/dbraw/zinc/03/24/67/560032467.db2.gz MZPKXMPKFSUIOE-DHIUTWEWSA-N 1 2 407.558 2.243 40 0 biogenic,in-vitro HEABLO COc1ccc(CN2CC3(C2)CN(CCc2ccccc2)C[C@H]2C[C@@H](O)C[N@@H+]23)cc1 ZINC000514289513 560032468 /nfs/dbraw/zinc/03/24/68/560032468.db2.gz MZPKXMPKFSUIOE-DHIUTWEWSA-N 1 2 407.558 2.243 40 0 biogenic,in-vitro HEABLO CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCCC3)cc2c1 ZINC000000893568 560543489 /nfs/dbraw/zinc/54/34/89/560543489.db2.gz DAISXIIGXCDSHG-YLJYHZDGSA-N 1 2 408.506 2.441 40 0 HEABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@H](C)c3nnnn3Cc3ccco3)cc2c1 ZINC000004850426 560608710 /nfs/dbraw/zinc/60/87/10/560608710.db2.gz LCDRZRWWYZLBIL-MRXNPFEDSA-N 1 2 422.489 2.410 40 0 HEABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@H](C)c3nnnn3Cc3ccco3)cc2c1 ZINC000004850426 560608711 /nfs/dbraw/zinc/60/87/11/560608711.db2.gz LCDRZRWWYZLBIL-MRXNPFEDSA-N 1 2 422.489 2.410 40 0 HEABLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NC(C)(C)Cc3ccccc3)c2)CC1 ZINC000224243744 568575201 /nfs/dbraw/zinc/57/52/01/568575201.db2.gz KFOUYZXOSBLJPF-UHFFFAOYSA-N 1 2 415.559 2.374 40 0 HEABLO COc1ccc(Cl)cc1NC(=S)NCC[NH+]1CCN(c2ncccn2)CC1 ZINC000225218576 568624103 /nfs/dbraw/zinc/62/41/03/568624103.db2.gz VXYXYNHHSHLZJT-UHFFFAOYSA-N 1 2 406.943 2.247 40 0 HEABLO C[C@H]1C[C@H](C)CN(c2cc(Cl)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225906016 568684695 /nfs/dbraw/zinc/68/46/95/568684695.db2.gz ZMYINOLQOOAOJW-KBPBESRZSA-N 1 2 412.991 2.231 40 0 HEABLO COc1ccc2cc(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)c(=O)oc2c1 ZINC000226043224 568691681 /nfs/dbraw/zinc/69/16/81/568691681.db2.gz FMMHTRCXTPUMKY-UHFFFAOYSA-N 1 2 422.437 2.488 40 0 HEABLO Cc1cccc(Nc2ccc([C@@H]3C[N@H+](CCC(=O)N4CCOCC4)CCO3)nc2)n1 ZINC000257317973 568809540 /nfs/dbraw/zinc/80/95/40/568809540.db2.gz VLYQNOMFAWBSCZ-FQEVSTJZSA-N 1 2 411.506 2.151 40 0 HEABLO Cc1cccc(Nc2ccc([C@@H]3C[N@@H+](CCC(=O)N4CCOCC4)CCO3)nc2)n1 ZINC000257317973 568809541 /nfs/dbraw/zinc/80/95/41/568809541.db2.gz VLYQNOMFAWBSCZ-FQEVSTJZSA-N 1 2 411.506 2.151 40 0 HEABLO O[C@H](CNc1ccccn1)COc1ccc(OC[C@H](O)CNc2cccc[nH+]2)cc1 ZINC000003169686 568859368 /nfs/dbraw/zinc/85/93/68/568859368.db2.gz IWSFHQAHRDETLQ-QZTJIDSGSA-N 1 2 410.474 2.180 40 0 HEABLO Cc1cc(CN2CCC[C@]3(C[N@H+](Cc4ccc(=O)[nH]c4)CC(F)(F)C3)C2=O)n(C)n1 ZINC000306142410 568903930 /nfs/dbraw/zinc/90/39/30/568903930.db2.gz WYVMSMNYEQDVFW-FQEVSTJZSA-N 1 2 419.476 2.479 40 0 HEABLO Cc1cc(CN2CCC[C@]3(C[N@@H+](Cc4ccc(=O)[nH]c4)CC(F)(F)C3)C2=O)n(C)n1 ZINC000306142410 568903933 /nfs/dbraw/zinc/90/39/33/568903933.db2.gz WYVMSMNYEQDVFW-FQEVSTJZSA-N 1 2 419.476 2.479 40 0 HEABLO c1ccc2c(c1)nc1n2[C@H]([C@@H]2CC=CCC2)NC2=NCN(CC[NH+]3CCOCC3)CN12 ZINC000226313214 569285069 /nfs/dbraw/zinc/28/50/69/569285069.db2.gz PPLXVXULBDMRMN-WIYYLYMNSA-N 1 2 421.549 2.220 40 0 HEABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccccc3)c2CN1C(=O)COc1ccccc1 ZINC000012530255 291205873 /nfs/dbraw/zinc/20/58/73/291205873.db2.gz DRULHSJGKMQNAA-FQEVSTJZSA-N 1 2 405.454 2.437 40 0 biogenic,in-vitro HEABLO CC[C@@]1(C(=O)OC)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 ZINC000004885797 557609853 /nfs/dbraw/zinc/60/98/53/557609853.db2.gz PMBKQMSRWLMIHT-KEXUJGGDSA-N 1 2 408.454 2.473 40 0 HEABLO C/C=C/CN1[NH+]=C(C)[C@H](C)n2c3c(nc21)n(C)c(=O)n(Cc1ccccc1F)c3=O ZINC000010364067 557861694 /nfs/dbraw/zinc/86/16/94/557861694.db2.gz PCXIDPPVEVPSMJ-GJBLVYBDSA-N 1 2 410.453 2.417 40 0 HEABLO CN(CCO)C(=O)c1cc([C@@H]2C[N@H+](Cc3ccccn3)CCO2)nc2ccccc21 ZINC000019754329 558273496 /nfs/dbraw/zinc/27/34/96/558273496.db2.gz JURYLJTVQREJIK-QFIPXVFZSA-N 1 2 406.486 2.268 40 0 HEABLO CN(CCO)C(=O)c1cc([C@@H]2C[N@@H+](Cc3ccccn3)CCO2)nc2ccccc21 ZINC000019754329 558273499 /nfs/dbraw/zinc/27/34/99/558273499.db2.gz JURYLJTVQREJIK-QFIPXVFZSA-N 1 2 406.486 2.268 40 0 HEABLO C[C@@H](C(=O)NCc1ccccc1-n1cc[nH+]c1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000020455429 558369219 /nfs/dbraw/zinc/36/92/19/558369219.db2.gz FRODURXJBMRDGF-HNNXBMFYSA-N 1 2 416.478 2.482 40 0 HEABLO CN(CC(=O)NCCCn1cc[nH+]c1)S(=O)(=O)c1cc(Cl)ccc1Cl ZINC000016187823 558776426 /nfs/dbraw/zinc/77/64/26/558776426.db2.gz VFMBKESEVDBXEI-UHFFFAOYSA-N 1 2 405.307 2.017 40 0 HEABLO O=c1c2c(ccn1CC[NH+]1CCOCC1)nc1ncnn1c2-c1ccc(Cl)cc1 ZINC000038828841 558815938 /nfs/dbraw/zinc/81/59/38/558815938.db2.gz VACNGZXANJUQMV-UHFFFAOYSA-N 1 2 410.865 2.092 40 0 HEABLO CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)c1cc(C2CC2)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000019082234 558840005 /nfs/dbraw/zinc/84/00/05/558840005.db2.gz JXEMJLOOLURXCL-YJBOKZPZSA-N 1 2 419.551 2.161 40 0 HEABLO O=C(Cn1cc[nH+]c1)N1CCO[C@@H](c2nc(Cc3cccc(C(F)(F)F)c3)no2)C1 ZINC000019293325 558865126 /nfs/dbraw/zinc/86/51/26/558865126.db2.gz NZQGBQJIARGIMK-OAHLLOKOSA-N 1 2 421.379 2.476 40 0 HEABLO O=c1[nH]c(-c2ccccn2)nc2c1CC[N@@H+](Cc1c[nH]nc1-c1ccc(O)cc1)C2 ZINC000019402303 558883795 /nfs/dbraw/zinc/88/37/95/558883795.db2.gz ZDSUHCVEBWWYQN-UHFFFAOYSA-N 1 2 400.442 2.486 40 0 HEABLO O=c1[nH]c(-c2ccccn2)nc2c1CC[N@H+](Cc1c[nH]nc1-c1ccc(O)cc1)C2 ZINC000019402303 558883797 /nfs/dbraw/zinc/88/37/97/558883797.db2.gz ZDSUHCVEBWWYQN-UHFFFAOYSA-N 1 2 400.442 2.486 40 0 HEABLO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c([C@H]4CCN(C(=O)[C@@H]5C[C@@H]5C)C4)nc3C2)cc1 ZINC000019462758 558894074 /nfs/dbraw/zinc/89/40/74/558894074.db2.gz NXFGXNINQRZKCK-RIFZZMRRSA-N 1 2 422.529 2.309 40 0 HEABLO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c([C@H]4CCN(C(=O)[C@@H]5C[C@@H]5C)C4)nc3C2)cc1 ZINC000019462758 558894076 /nfs/dbraw/zinc/89/40/76/558894076.db2.gz NXFGXNINQRZKCK-RIFZZMRRSA-N 1 2 422.529 2.309 40 0 HEABLO C[C@H](C(=O)NCCCn1cc[nH+]c1)N1CC[C@@]2(CC(=O)c3ccccc3O2)CCC1=O ZINC000072327623 558933941 /nfs/dbraw/zinc/93/39/41/558933941.db2.gz UDOIYBFPDJIONK-UZUQRXQVSA-N 1 2 424.501 2.195 40 0 HEABLO COCCN1C[C@H](c2cc(N(C)C)nc(C[N@H+](C)Cc3cccc(F)c3)n2)CC1=O ZINC000072352062 558948350 /nfs/dbraw/zinc/94/83/50/558948350.db2.gz RCBZCADBGPCJSB-QGZVFWFLSA-N 1 2 415.513 2.276 40 0 HEABLO COCCN1C[C@H](c2cc(N(C)C)nc(C[N@@H+](C)Cc3cccc(F)c3)n2)CC1=O ZINC000072352062 558948351 /nfs/dbraw/zinc/94/83/51/558948351.db2.gz RCBZCADBGPCJSB-QGZVFWFLSA-N 1 2 415.513 2.276 40 0 HEABLO Cc1cc2[nH]c(CCNC(=O)CN3C(=O)N[C@@](C)(c4ccccc4)C3=O)[nH+]c2cc1C ZINC000019715308 558976087 /nfs/dbraw/zinc/97/60/87/558976087.db2.gz HTMAFYZQLBJKKC-QHCPKHFHSA-N 1 2 419.485 2.306 40 0 HEABLO CS(=O)(=O)CCN1C(=O)CC[C@@]12CCC[N@H+](Cc1cc(F)ccc1F)CC2 ZINC000585100255 559023843 /nfs/dbraw/zinc/02/38/43/559023843.db2.gz IZRNVHJOALSREJ-LJQANCHMSA-N 1 2 400.491 2.357 40 0 HEABLO CS(=O)(=O)CCN1C(=O)CC[C@@]12CCC[N@@H+](Cc1cc(F)ccc1F)CC2 ZINC000585100255 559023844 /nfs/dbraw/zinc/02/38/44/559023844.db2.gz IZRNVHJOALSREJ-LJQANCHMSA-N 1 2 400.491 2.357 40 0 HEABLO Cc1c(C[N@@H+]2CCC[C@@]3(CCC(=O)N3CCS(C)(=O)=O)CC2)nc2ccccn12 ZINC000585100657 559024099 /nfs/dbraw/zinc/02/40/99/559024099.db2.gz RXCWSHBWPBKFAL-OAQYLSRUSA-N 1 2 418.563 2.034 40 0 HEABLO Cc1c(C[N@H+]2CCC[C@@]3(CCC(=O)N3CCS(C)(=O)=O)CC2)nc2ccccn12 ZINC000585100657 559024101 /nfs/dbraw/zinc/02/41/01/559024101.db2.gz RXCWSHBWPBKFAL-OAQYLSRUSA-N 1 2 418.563 2.034 40 0 HEABLO Cc1c(CN2CCC[C@@]3(CCC(=O)N3CCS(C)(=O)=O)CC2)[nH+]c2ccccn12 ZINC000585100657 559024102 /nfs/dbraw/zinc/02/41/02/559024102.db2.gz RXCWSHBWPBKFAL-OAQYLSRUSA-N 1 2 418.563 2.034 40 0 HEABLO Cc1ccc(S(=O)(=O)N2CCCn3nnc(C[NH+]4CCCCC4)c3C2)cc1F ZINC000096259604 559105965 /nfs/dbraw/zinc/10/59/65/559105965.db2.gz HKTFQDBCKGRNOI-UHFFFAOYSA-N 1 2 407.515 2.306 40 0 HEABLO Cn1cc(-c2ccc3c(c2)O[C@H]2C[N@H+](Cc4ccncc4F)C[C@H]2N(C)C3=O)cn1 ZINC000514290092 560030479 /nfs/dbraw/zinc/03/04/79/560030479.db2.gz RTYONGMVOAPRPD-CTNGQTDRSA-N 1 2 407.449 2.339 40 0 biogenic,in-vitro HEABLO Cn1cc(-c2ccc3c(c2)O[C@H]2C[N@@H+](Cc4ccncc4F)C[C@H]2N(C)C3=O)cn1 ZINC000514290092 560030481 /nfs/dbraw/zinc/03/04/81/560030481.db2.gz RTYONGMVOAPRPD-CTNGQTDRSA-N 1 2 407.449 2.339 40 0 biogenic,in-vitro HEABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCCO)Cc3nnnn3Cc3ccccc3)cc2c1 ZINC000004847531 560609373 /nfs/dbraw/zinc/60/93/73/560609373.db2.gz JXSBKPCKBFMMJY-UHFFFAOYSA-N 1 2 418.501 2.256 40 0 HEABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)Cc3nnnn3Cc3ccccc3)cc2c1 ZINC000004847531 560609374 /nfs/dbraw/zinc/60/93/74/560609374.db2.gz JXSBKPCKBFMMJY-UHFFFAOYSA-N 1 2 418.501 2.256 40 0 HEABLO CS(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)c1cc(Cl)cc(Cl)c1 ZINC000004938017 560615933 /nfs/dbraw/zinc/61/59/33/560615933.db2.gz NLJHWNFZMZVTRF-UHFFFAOYSA-N 1 2 405.307 2.162 40 0 HEABLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(F)c(F)c3F)cc2)CC1 ZINC000170584528 560767652 /nfs/dbraw/zinc/76/76/52/560767652.db2.gz SCKDVYSPQMESRF-UHFFFAOYSA-N 1 2 413.421 2.292 40 0 HEABLO CCc1ccc2[nH]c(=O)c(C[N@H+](CCCO)Cc3nnnn3Cc3ccco3)cc2c1 ZINC000057640316 568494236 /nfs/dbraw/zinc/49/42/36/568494236.db2.gz QEUFPCHFMSCCOQ-UHFFFAOYSA-N 1 2 422.489 2.103 40 0 HEABLO CCc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)Cc3nnnn3Cc3ccco3)cc2c1 ZINC000057640316 568494237 /nfs/dbraw/zinc/49/42/37/568494237.db2.gz QEUFPCHFMSCCOQ-UHFFFAOYSA-N 1 2 422.489 2.103 40 0 HEABLO Cc1ccc(NC(=O)Cc2ccc(F)cc2)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000225070511 568612556 /nfs/dbraw/zinc/61/25/56/568612556.db2.gz URBYLGOASXEPHT-UHFFFAOYSA-N 1 2 405.495 2.251 40 0 HEABLO COc1ccc2oc(=O)c(C(=O)N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)cc2c1 ZINC000226038380 568691727 /nfs/dbraw/zinc/69/17/27/568691727.db2.gz WQHDDFRLEDUZCS-UHFFFAOYSA-N 1 2 422.437 2.488 40 0 HEABLO COc1ccccc1[C@@H](c1nnnn1Cc1ccccc1)[NH+]1CCC(C(N)=O)CC1 ZINC000095232850 568719688 /nfs/dbraw/zinc/71/96/88/568719688.db2.gz BTBMIAIDNZKSDO-FQEVSTJZSA-N 1 2 406.490 2.017 40 0 HEABLO CO[C@@H]1C[N@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)CC[C@]12CCCO2 ZINC000257201337 568776643 /nfs/dbraw/zinc/77/66/43/568776643.db2.gz AHGARTKMJFCTHC-YLJYHZDGSA-N 1 2 418.519 2.463 40 0 HEABLO CO[C@@H]1C[N@@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)CC[C@]12CCCO2 ZINC000257201337 568776644 /nfs/dbraw/zinc/77/66/44/568776644.db2.gz AHGARTKMJFCTHC-YLJYHZDGSA-N 1 2 418.519 2.463 40 0 HEABLO CO[C@H]1c2c(ccc(C(=O)N3CC[NH+](C)CC3)c2O)O[C@@H]2C[C@H]3C[C@H](C3(C)C)[C@@]21O ZINC000257203255 568777215 /nfs/dbraw/zinc/77/72/15/568777215.db2.gz APFYYUSAVXSBHF-MIULDMEKSA-N 1 2 416.518 2.025 40 0 HEABLO O=C(C[N@@H+]1CC[C@@]2(CCCO2)[C@@H](O)C1)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000257224890 568783285 /nfs/dbraw/zinc/78/32/85/568783285.db2.gz FDVMEQCZMGKEMW-PXNSSMCTSA-N 1 2 405.495 2.427 40 0 HEABLO O=C(C[N@H+]1CC[C@@]2(CCCO2)[C@@H](O)C1)Nc1ncc(Cc2ccc(F)cc2)s1 ZINC000257224890 568783287 /nfs/dbraw/zinc/78/32/87/568783287.db2.gz FDVMEQCZMGKEMW-PXNSSMCTSA-N 1 2 405.495 2.427 40 0 HEABLO Cc1cc(C)nc(Nc2cc(C)[nH+]c([C@@H]3CN(C(=O)CN4CCCC4=O)CCO3)c2)n1 ZINC000257311306 568807673 /nfs/dbraw/zinc/80/76/73/568807673.db2.gz UIVWCNWUSKEXJG-IBGZPJMESA-N 1 2 424.505 2.063 40 0 HEABLO Cc1cc(CN2CCC[C@@]3(C[N@H+](Cc4ccnn4C)CC(F)(F)C3)C2=O)n(C)n1 ZINC000306131825 568894077 /nfs/dbraw/zinc/89/40/77/568894077.db2.gz KQJLLMXEZNBUQM-LJQANCHMSA-N 1 2 406.481 2.112 40 0 HEABLO Cc1cc(CN2CCC[C@@]3(C[N@@H+](Cc4ccnn4C)CC(F)(F)C3)C2=O)n(C)n1 ZINC000306131825 568894079 /nfs/dbraw/zinc/89/40/79/568894079.db2.gz KQJLLMXEZNBUQM-LJQANCHMSA-N 1 2 406.481 2.112 40 0 HEABLO O=C(NCCCn1cc[nH+]c1)c1nc([C@@H]2CCCN2c2ncccn2)n2ccccc12 ZINC000306132173 568894354 /nfs/dbraw/zinc/89/43/54/568894354.db2.gz LAUQYXZHXHNENK-SFHVURJKSA-N 1 2 416.489 2.482 40 0 HEABLO CC(=O)N1CCC[C@@H]1c1nc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c2ccccn21 ZINC000306138064 568899951 /nfs/dbraw/zinc/89/99/51/568899951.db2.gz RODVMELCTGBAKN-LJQANCHMSA-N 1 2 418.501 2.375 40 0 HEABLO COCCc1ncc(C[N@@H+]2CCO[C@]3(C2)CC=CCN(Cc2ccccc2)C3=O)cn1 ZINC000019704397 569347641 /nfs/dbraw/zinc/34/76/41/569347641.db2.gz GUMLWDAPYDZVMG-DEOSSOPVSA-N 1 2 422.529 2.225 40 0 HEABLO COCCc1ncc(C[N@H+]2CCO[C@]3(C2)CC=CCN(Cc2ccccc2)C3=O)cn1 ZINC000019704397 569347642 /nfs/dbraw/zinc/34/76/42/569347642.db2.gz GUMLWDAPYDZVMG-DEOSSOPVSA-N 1 2 422.529 2.225 40 0 HEABLO CCn1c(COc2ccccc2Cl)nnc1SCC(=O)N1CC[NH+](C)CC1 ZINC000143114643 569355022 /nfs/dbraw/zinc/35/50/22/569355022.db2.gz YMOZLXGVVZKURO-UHFFFAOYSA-N 1 2 409.943 2.397 40 0 HEABLO CN(C)c1nc2c(c(N3CCC4(CC3)OCCO4)n1)C[N@H+](Cc1ccccc1)CC2 ZINC000012325739 132358759 /nfs/dbraw/zinc/35/87/59/132358759.db2.gz HXCUHFDCTUUIMQ-UHFFFAOYSA-N 1 2 409.534 2.444 40 0 HEABLO CN(C)c1nc2c(c(N3CCC4(CC3)OCCO4)n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000012325739 132358760 /nfs/dbraw/zinc/35/87/60/132358760.db2.gz HXCUHFDCTUUIMQ-UHFFFAOYSA-N 1 2 409.534 2.444 40 0 HEABLO CC[NH+]1CCN(S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)CC1 ZINC000408605813 557517917 /nfs/dbraw/zinc/51/79/17/557517917.db2.gz NNDKZLKUYHHUCE-KRWDZBQOSA-N 1 2 423.579 2.229 40 0 HEABLO O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000035378063 557533467 /nfs/dbraw/zinc/53/34/67/557533467.db2.gz AAKGTZXZVGGWGH-DBOLQNLKSA-N 1 2 418.449 2.293 40 0 HEABLO O=C(c1ccccc1)[C@@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000035378063 557533471 /nfs/dbraw/zinc/53/34/71/557533471.db2.gz AAKGTZXZVGGWGH-DBOLQNLKSA-N 1 2 418.449 2.293 40 0 HEABLO CCN1C(=O)[C@H]2[C@H](c3ccccc3C)[NH2+][C@@](Cc3ccc(O)cc3)(C(=O)OC)[C@@H]2C1=O ZINC000020150543 558340622 /nfs/dbraw/zinc/34/06/22/558340622.db2.gz CSISWKHZIPHEHU-KCOOYEKVSA-N 1 2 422.481 2.121 40 0 HEABLO COc1cc2c(cc1OC)C[N@@H+]([C@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1=O)CC2 ZINC000022609240 558500991 /nfs/dbraw/zinc/50/09/91/558500991.db2.gz FMICWEJMVTUMAQ-KRWDZBQOSA-N 1 2 424.453 2.165 40 0 HEABLO COc1cc2c(cc1OC)C[N@H+]([C@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1=O)CC2 ZINC000022609240 558500993 /nfs/dbraw/zinc/50/09/93/558500993.db2.gz FMICWEJMVTUMAQ-KRWDZBQOSA-N 1 2 424.453 2.165 40 0 HEABLO CC(=O)c1cccc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000023039569 558531175 /nfs/dbraw/zinc/53/11/75/558531175.db2.gz YZOUHUJJEAVYQP-UHFFFAOYSA-N 1 2 401.488 2.078 40 0 HEABLO CCN(CC(=O)NCCCn1cc[nH+]c1)S(=O)(=O)c1ccc2ccccc2c1 ZINC000016678170 558799026 /nfs/dbraw/zinc/79/90/26/558799026.db2.gz KVDXJVFDCVSWLI-UHFFFAOYSA-N 1 2 400.504 2.253 40 0 HEABLO Cc1[nH]c2ccccc2c1[C@H](O)C[NH+]1CCN(S(=O)(=O)N2CCC(C)CC2)CC1 ZINC000036741315 558802182 /nfs/dbraw/zinc/80/21/82/558802182.db2.gz OPYXGURZKOLAPJ-HXUWFJFHSA-N 1 2 420.579 2.104 40 0 HEABLO Cc1csc2c(C3CCN(C(=O)CCCN4C(=O)CNC4=O)CC3)[nH+]c(C)n12 ZINC000019240543 558859225 /nfs/dbraw/zinc/85/92/25/558859225.db2.gz HVQSGVOOUISYHY-UHFFFAOYSA-N 1 2 403.508 2.051 40 0 HEABLO Cn1ccnc1[C@H](c1ccccc1)N1CCN(C(=O)C[N@H+](C)Cc2cccnc2)CC1 ZINC000019291305 558863952 /nfs/dbraw/zinc/86/39/52/558863952.db2.gz RUUQDWOTVVXRLU-QHCPKHFHSA-N 1 2 418.545 2.181 40 0 HEABLO Cn1ccnc1[C@H](c1ccccc1)N1CCN(C(=O)C[N@@H+](C)Cc2cccnc2)CC1 ZINC000019291305 558863954 /nfs/dbraw/zinc/86/39/54/558863954.db2.gz RUUQDWOTVVXRLU-QHCPKHFHSA-N 1 2 418.545 2.181 40 0 HEABLO CCCn1c(C[N@@H+]2CCc3c(=O)[nH]c(N4CCOCC4)nc3C2)nc2ccccc21 ZINC000072335525 558936519 /nfs/dbraw/zinc/93/65/19/558936519.db2.gz PEFQSPFGLMQKEB-UHFFFAOYSA-N 1 2 408.506 2.337 40 0 HEABLO CCCn1c(C[N@H+]2CCc3c(=O)[nH]c(N4CCOCC4)nc3C2)nc2ccccc21 ZINC000072335525 558936522 /nfs/dbraw/zinc/93/65/22/558936522.db2.gz PEFQSPFGLMQKEB-UHFFFAOYSA-N 1 2 408.506 2.337 40 0 HEABLO COCCN1C[C@@H](c2cc(N(C)C)nc(C[N@H+](C)Cc3ccccc3C)n2)CC1=O ZINC000072352059 558948313 /nfs/dbraw/zinc/94/83/13/558948313.db2.gz WTHKHKZOSZOQAX-IBGZPJMESA-N 1 2 411.550 2.445 40 0 HEABLO COCCN1C[C@@H](c2cc(N(C)C)nc(C[N@@H+](C)Cc3ccccc3C)n2)CC1=O ZINC000072352059 558948314 /nfs/dbraw/zinc/94/83/14/558948314.db2.gz WTHKHKZOSZOQAX-IBGZPJMESA-N 1 2 411.550 2.445 40 0 HEABLO C[N@@H+]1CCc2nc(NC(=O)c3ccc(OCCN4CCCC4=O)cc3)sc2C1 ZINC000019664476 558955057 /nfs/dbraw/zinc/95/50/57/558955057.db2.gz DVYINNSVAXBGNA-UHFFFAOYSA-N 1 2 400.504 2.385 40 0 HEABLO C[N@H+]1CCc2nc(NC(=O)c3ccc(OCCN4CCCC4=O)cc3)sc2C1 ZINC000019664476 558955059 /nfs/dbraw/zinc/95/50/59/558955059.db2.gz DVYINNSVAXBGNA-UHFFFAOYSA-N 1 2 400.504 2.385 40 0 HEABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@@H](c2c3ccccc3sc2C(=O)NCCO)C1 ZINC000019697674 558965271 /nfs/dbraw/zinc/96/52/71/558965271.db2.gz JTLTXBBTATZJGK-QGZVFWFLSA-N 1 2 414.531 2.239 40 0 HEABLO Cc1nn(C)cc1C[N@H+]1CCO[C@@H](c2c3ccccc3sc2C(=O)NCCO)C1 ZINC000019697674 558965273 /nfs/dbraw/zinc/96/52/73/558965273.db2.gz JTLTXBBTATZJGK-QGZVFWFLSA-N 1 2 414.531 2.239 40 0 HEABLO Cc1nn(C)cc1-c1cc(C(=O)NC[C@@H](c2ccc(C)cc2)[NH+]2CCOCC2)[nH]n1 ZINC000019718758 558982203 /nfs/dbraw/zinc/98/22/03/558982203.db2.gz URPUAGWMMYDMGR-NRFANRHFSA-N 1 2 408.506 2.230 40 0 HEABLO CC1=NC2(CCC(C(=O)N3CCN(c4cccc[nH+]4)CC3)CC2)C(=O)N1CC1CC1 ZINC000096087506 559095049 /nfs/dbraw/zinc/09/50/49/559095049.db2.gz ZVGXPGZHRBFCLK-UHFFFAOYSA-N 1 2 409.534 2.330 40 0 HEABLO CC(C)n1c[nH+]c2c1[C@H](C(=O)NCCc1ccccn1)N(C(=O)c1cccnc1)CC2 ZINC000096147270 559098408 /nfs/dbraw/zinc/09/84/08/559098408.db2.gz YUWHORVXOFCFGL-OAQYLSRUSA-N 1 2 418.501 2.353 40 0 HEABLO O=S1(=O)Cc2cnc(NCc3ccccc3)nc2[C@H]2C[N@H+](Cc3cccnc3)C[C@H]21 ZINC000096252075 559105739 /nfs/dbraw/zinc/10/57/39/559105739.db2.gz BUFNZNXGDFOCKS-VQTJNVASSA-N 1 2 421.526 2.380 40 0 HEABLO O=S1(=O)Cc2cnc(NCc3ccccc3)nc2[C@H]2C[N@@H+](Cc3cccnc3)C[C@H]21 ZINC000096252075 559105741 /nfs/dbraw/zinc/10/57/41/559105741.db2.gz BUFNZNXGDFOCKS-VQTJNVASSA-N 1 2 421.526 2.380 40 0 HEABLO O=C(/C=C/C[NH+]1CCOCC1)N1CC[C@]2(CCCO2)[C@H](OCc2ccccc2)C1 ZINC000585290388 559122956 /nfs/dbraw/zinc/12/29/56/559122956.db2.gz BYOJRKNKVJOHSG-NWIGRUCESA-N 1 2 400.519 2.242 40 0 HEABLO COCCn1nnnc1[C@H](c1ccccc1)N1CC[NH+](Cc2ccccc2OC)CC1 ZINC000019594055 560875373 /nfs/dbraw/zinc/87/53/73/560875373.db2.gz LZWPHUOMZHZKTD-QFIPXVFZSA-N 1 2 422.533 2.235 40 0 HEABLO c1ccc2c(c1)nc1n2[C@@H]([C@H]2CC=CCC2)NC2=NCN(CC[NH+]3CCOCC3)CN12 ZINC000020556124 568455989 /nfs/dbraw/zinc/45/59/89/568455989.db2.gz PPLXVXULBDMRMN-RXVVDRJESA-N 1 2 421.549 2.220 40 0 HEABLO O=C(NCC[NH+]1CCOCC1)c1ccc2c(c1)CCCN2C(=O)c1ccc(F)cc1 ZINC000223081515 568536864 /nfs/dbraw/zinc/53/68/64/568536864.db2.gz PQKUPMOGRAYTJI-UHFFFAOYSA-N 1 2 411.477 2.481 40 0 HEABLO CCN(CC)S(=O)(=O)N1CCO[C@@H](c2ccc(Nc3[nH+]cccc3C)cn2)C1 ZINC000257235728 568786245 /nfs/dbraw/zinc/78/62/45/568786245.db2.gz GZCSPMIMVVXBQT-GOSISDBHSA-N 1 2 405.524 2.489 40 0 HEABLO CN(C)c1ncc(C[N@@H+]2CCO[C@H](c3cccc(-c4ccc(C(N)=O)cc4)n3)C2)cn1 ZINC000257244520 568788629 /nfs/dbraw/zinc/78/86/29/568788629.db2.gz ILSRTLOZNZIKFH-NRFANRHFSA-N 1 2 418.501 2.277 40 0 HEABLO CN(C)c1ncc(C[N@H+]2CCO[C@H](c3cccc(-c4ccc(C(N)=O)cc4)n3)C2)cn1 ZINC000257244520 568788632 /nfs/dbraw/zinc/78/86/32/568788632.db2.gz ILSRTLOZNZIKFH-NRFANRHFSA-N 1 2 418.501 2.277 40 0 HEABLO CN(Cc1ccccc1)C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000257248480 568789966 /nfs/dbraw/zinc/78/99/66/568789966.db2.gz JDVKZJDXRDSQQN-GOSISDBHSA-N 1 2 406.490 2.285 40 0 HEABLO CN(Cc1ccccc1)C(=O)c1cn[nH]c1[C@@H]1CCCN(C(=O)Cn2cc[nH+]c2)C1 ZINC000257248480 568789968 /nfs/dbraw/zinc/78/99/68/568789968.db2.gz JDVKZJDXRDSQQN-GOSISDBHSA-N 1 2 406.490 2.285 40 0 HEABLO CNc1nc([C@H]2CCN(C(=O)CCc3ccccc3OC)C2)nc2c1C[N@H+](C)CC2 ZINC000257249954 568790263 /nfs/dbraw/zinc/79/02/63/568790263.db2.gz JKJOQEOXJLZYRP-KRWDZBQOSA-N 1 2 409.534 2.464 40 0 HEABLO CNc1nc([C@H]2CCN(C(=O)CCc3ccccc3OC)C2)nc2c1C[N@@H+](C)CC2 ZINC000257249954 568790264 /nfs/dbraw/zinc/79/02/64/568790264.db2.gz JKJOQEOXJLZYRP-KRWDZBQOSA-N 1 2 409.534 2.464 40 0 HEABLO Cc1cc2[nH]c(CCC(=O)N3C[C@@H](O)[C@@H](Cc4cn5ccnc5cn4)C3)[nH+]c2cc1C ZINC000257344423 568817476 /nfs/dbraw/zinc/81/74/76/568817476.db2.gz ZXCYUQMAEXHAFZ-OXJNMPFZSA-N 1 2 418.501 2.217 40 0 HEABLO Cc1ccc(C(=O)NC[C@@H]2CC[C@]3(COCC[N@H+](Cc4cnc(C)nc4)C3)O2)cc1 ZINC000306126415 568889269 /nfs/dbraw/zinc/88/92/69/568889269.db2.gz DUXHJIZMVLRIJA-GMAHTHKFSA-N 1 2 410.518 2.273 40 0 HEABLO Cc1ccc(C(=O)NC[C@@H]2CC[C@]3(COCC[N@@H+](Cc4cnc(C)nc4)C3)O2)cc1 ZINC000306126415 568889270 /nfs/dbraw/zinc/88/92/70/568889270.db2.gz DUXHJIZMVLRIJA-GMAHTHKFSA-N 1 2 410.518 2.273 40 0 HEABLO CC(=O)N(C)c1ncc(-c2nc(C(=O)NCCCn3cc[nH+]c3)c3ccccn32)s1 ZINC000306130344 568892770 /nfs/dbraw/zinc/89/27/70/568892770.db2.gz JDABTNLQZMQGCX-UHFFFAOYSA-N 1 2 423.502 2.457 40 0 HEABLO CCCS(=O)(=O)N1C[C@H](c2cn(C(C)C)c[nH+]2)[C@@]2(CCN(CC3CC3)C2=O)C1 ZINC000306132594 568894815 /nfs/dbraw/zinc/89/48/15/568894815.db2.gz LNAQIHUOQGTVAV-YLJYHZDGSA-N 1 2 408.568 2.232 40 0 HEABLO COc1ccc(-c2ccc3c([C@H]4C[N@H+](Cc5cnn(C)c5)CCN4C)nnn3c2)cn1 ZINC000306137504 568899383 /nfs/dbraw/zinc/89/93/83/568899383.db2.gz QXXATCGPNCVLSO-HXUWFJFHSA-N 1 2 418.505 2.022 40 0 HEABLO COc1ccc(-c2ccc3c([C@H]4C[N@@H+](Cc5cnn(C)c5)CCN4C)nnn3c2)cn1 ZINC000306137504 568899385 /nfs/dbraw/zinc/89/93/85/568899385.db2.gz QXXATCGPNCVLSO-HXUWFJFHSA-N 1 2 418.505 2.022 40 0 HEABLO OCCNc1nc(NCc2ccccc2Br)cc(-c2ccncc2)[nH+]1 ZINC000328967216 568970333 /nfs/dbraw/zinc/97/03/33/568970333.db2.gz CRCRUJNWIISNQZ-UHFFFAOYSA-N 1 2 400.280 2.161 40 0 HEABLO O=C(N[C@@H]1CS(=O)(=O)C[C@H]1[NH2+]Cc1cccc(Cl)c1)C(Cl)(Cl)Cl ZINC000575420702 569026021 /nfs/dbraw/zinc/02/60/21/569026021.db2.gz JHLNUBKQIQZOHT-GHMZBOCLSA-N 1 2 420.145 2.082 40 0 HEABLO O=C(C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc(Br)cn1 ZINC000035325324 569027827 /nfs/dbraw/zinc/02/78/27/569027827.db2.gz DGZSWQJKPAGCRJ-OLZOCXBDSA-N 1 2 403.280 2.064 40 0 HEABLO O=C(C[N@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2)Nc1ccc(Br)cn1 ZINC000035325324 569027828 /nfs/dbraw/zinc/02/78/28/569027828.db2.gz DGZSWQJKPAGCRJ-OLZOCXBDSA-N 1 2 403.280 2.064 40 0 HEABLO NC(=O)c1[nH]c([C@H]2CCC[N@H+](CC(=O)Nc3nccs3)C2)nc1-c1ccccc1 ZINC000019698908 569346924 /nfs/dbraw/zinc/34/69/24/569346924.db2.gz RMRGUAMABHHPBH-AWEZNQCLSA-N 1 2 410.503 2.450 40 0 HEABLO NC(=O)c1[nH]c([C@H]2CCC[N@@H+](CC(=O)Nc3nccs3)C2)nc1-c1ccccc1 ZINC000019698908 569346925 /nfs/dbraw/zinc/34/69/25/569346925.db2.gz RMRGUAMABHHPBH-AWEZNQCLSA-N 1 2 410.503 2.450 40 0 HEABLO O=c1[nH]c(N2CCOCC2)nc2c1CC[N@@H+](Cc1cccn1Cc1ccccc1F)C2 ZINC000012145294 132355186 /nfs/dbraw/zinc/35/51/86/132355186.db2.gz ZULGGZDNTGANJO-UHFFFAOYSA-N 1 2 423.492 2.154 40 0 HEABLO O=c1[nH]c(N2CCOCC2)nc2c1CC[N@H+](Cc1cccn1Cc1ccccc1F)C2 ZINC000012145294 132355188 /nfs/dbraw/zinc/35/51/88/132355188.db2.gz ZULGGZDNTGANJO-UHFFFAOYSA-N 1 2 423.492 2.154 40 0 HEABLO COc1ccc(OC[C@@H](O)C[N@H+](Cc2ccc(C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032593760 524969008 /nfs/dbraw/zinc/96/90/08/524969008.db2.gz YVUDWFKLABXDCR-UXHICEINSA-N 1 2 419.543 2.433 40 0 HEABLO COc1ccc(OC[C@@H](O)C[N@@H+](Cc2ccc(C)cc2)[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032593760 524969014 /nfs/dbraw/zinc/96/90/14/524969014.db2.gz YVUDWFKLABXDCR-UXHICEINSA-N 1 2 419.543 2.433 40 0 HEABLO C[C@H](NC(=O)c1ccc(C[NH+]2CCOCC2)cc1)c1ccc(S(C)(=O)=O)cc1 ZINC000044857159 525210464 /nfs/dbraw/zinc/21/04/64/525210464.db2.gz WGRCLAPWTPQWMJ-INIZCTEOSA-N 1 2 402.516 2.413 40 0 HEABLO O=c1c2c(ccn1CC[NH+]1CCOCC1)nc1ncnn1c2-c1cccc(Cl)c1 ZINC000040397983 527455650 /nfs/dbraw/zinc/45/56/50/527455650.db2.gz OAMSTTHRQCVPIJ-UHFFFAOYSA-N 1 2 410.865 2.092 40 0 HEABLO C[NH+]1CCN(C(=O)COc2ccc(S(=O)(=O)Nc3ccccc3)cc2Cl)CC1 ZINC000408607945 557531453 /nfs/dbraw/zinc/53/14/53/557531453.db2.gz RDLQFBAWNPMVEQ-UHFFFAOYSA-N 1 2 423.922 2.294 40 0 HEABLO Cc1ncc(C(=O)NCc2ccc(F)cc2)c([C@H]2CCCC[N@H+]2CC(=O)N(C)C)n1 ZINC000019766954 558278977 /nfs/dbraw/zinc/27/89/77/558278977.db2.gz QNPYXJOULJRIMR-LJQANCHMSA-N 1 2 413.497 2.469 40 0 HEABLO Cc1ncc(C(=O)NCc2ccc(F)cc2)c([C@H]2CCCC[N@@H+]2CC(=O)N(C)C)n1 ZINC000019766954 558278979 /nfs/dbraw/zinc/27/89/79/558278979.db2.gz QNPYXJOULJRIMR-LJQANCHMSA-N 1 2 413.497 2.469 40 0 HEABLO CS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(F)cc1 ZINC000019934411 558311506 /nfs/dbraw/zinc/31/15/06/558311506.db2.gz VVGVRYOAQZGKIB-UHFFFAOYSA-N 1 2 402.451 2.094 40 0 HEABLO COc1ccccc1[C@@H](NC(=O)Cc1ccc(S(C)(=O)=O)cc1)c1[nH+]ccn1C ZINC000012114913 558327684 /nfs/dbraw/zinc/32/76/84/558327684.db2.gz WRPKRPICUZOKNL-HXUWFJFHSA-N 1 2 413.499 2.281 40 0 HEABLO C[C@H](C(=O)NCc1ccccc1-n1cc[nH+]c1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000020455426 558369251 /nfs/dbraw/zinc/36/92/51/558369251.db2.gz FRODURXJBMRDGF-OAHLLOKOSA-N 1 2 416.478 2.482 40 0 HEABLO COC(=O)c1ccc(C(=O)OC)c(NC(=O)c2cccc(C[NH+]3CCOCC3)c2)c1 ZINC000020484513 558376178 /nfs/dbraw/zinc/37/61/78/558376178.db2.gz LXNCAWRQPGJYES-UHFFFAOYSA-N 1 2 412.442 2.344 40 0 HEABLO CC(=O)c1ccc(NC(=O)[C@H]2CC(=O)Nc3[nH+]c(N4CCCCC4)nc(N)c32)cc1 ZINC000020673999 558398983 /nfs/dbraw/zinc/39/89/83/558398983.db2.gz HLDJBNVVPAKPMX-HNNXBMFYSA-N 1 2 408.462 2.316 40 0 HEABLO O=C(NCC[NH+]1CCOCC1)c1cc(NS(=O)(=O)c2ccccc2)ccc1Cl ZINC000030866321 558742755 /nfs/dbraw/zinc/74/27/55/558742755.db2.gz WFPGQRPSXGDARQ-UHFFFAOYSA-N 1 2 423.922 2.203 40 0 HEABLO C[NH+]1CCN(S(=O)(=O)c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)CC1 ZINC000016740344 558803252 /nfs/dbraw/zinc/80/32/52/558803252.db2.gz JMABGRMGVITEHI-UHFFFAOYSA-N 1 2 423.922 2.294 40 0 HEABLO COc1cc(C[NH+]2CCN(C(=O)[C@H](C)n3cc(Cl)cn3)CC2)cc(OC)c1OC ZINC000019079147 558838836 /nfs/dbraw/zinc/83/88/36/558838836.db2.gz UGULPDMQKUEAGW-AWEZNQCLSA-N 1 2 422.913 2.468 40 0 HEABLO COc1cccc(CC(=O)N2CC[NH+](Cc3cc(-c4cccnc4)nn3C)CC2)c1 ZINC000019289022 558861913 /nfs/dbraw/zinc/86/19/13/558861913.db2.gz XBCJDFRAFCVSIJ-UHFFFAOYSA-N 1 2 405.502 2.378 40 0 HEABLO CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)NC[C@@H](C)[NH+]3CCOCC3)cc2N1 ZINC000019451166 558889257 /nfs/dbraw/zinc/88/92/57/558889257.db2.gz BBIHQBUNDHBWKL-VNHYZAJKSA-N 1 2 403.449 2.277 40 0 HEABLO CN1c2ncccc2C(=O)N[C@@H]1c1ccc(NC(=O)C[N@H+](C)Cc2ccncc2)cc1 ZINC000019590922 558941190 /nfs/dbraw/zinc/94/11/90/558941190.db2.gz YTBUDIJACHOKER-NRFANRHFSA-N 1 2 416.485 2.426 40 0 HEABLO CN1c2ncccc2C(=O)N[C@@H]1c1ccc(NC(=O)C[N@@H+](C)Cc2ccncc2)cc1 ZINC000019590922 558941193 /nfs/dbraw/zinc/94/11/93/558941193.db2.gz YTBUDIJACHOKER-NRFANRHFSA-N 1 2 416.485 2.426 40 0 HEABLO COc1cc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)ccc1O ZINC000072347237 558943841 /nfs/dbraw/zinc/94/38/41/558943841.db2.gz GDYQIXZJHTUWHC-ZIAGYGMSSA-N 1 2 400.479 2.068 40 0 HEABLO COc1cc(C[N@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)ccc1O ZINC000072347237 558943844 /nfs/dbraw/zinc/94/38/44/558943844.db2.gz GDYQIXZJHTUWHC-ZIAGYGMSSA-N 1 2 400.479 2.068 40 0 HEABLO Cc1cc(S(=O)(=O)N2CCO[C@@H](c3n[nH]cc3-c3cc[nH+]c(N)c3)C2)ccc1F ZINC000072391974 558971684 /nfs/dbraw/zinc/97/16/84/558971684.db2.gz IVJDNYNIDFSZOC-QGZVFWFLSA-N 1 2 417.466 2.264 40 0 HEABLO CNc1nc([C@H]2CCCN2S(=O)(=O)CCc2ccccc2)nc2c1C[N@H+](C)CC2 ZINC000019710895 558973200 /nfs/dbraw/zinc/97/32/00/558973200.db2.gz AWLMSUSMBHXTHG-LJQANCHMSA-N 1 2 415.563 2.216 40 0 HEABLO CNc1nc([C@H]2CCCN2S(=O)(=O)CCc2ccccc2)nc2c1C[N@@H+](C)CC2 ZINC000019710895 558973203 /nfs/dbraw/zinc/97/32/03/558973203.db2.gz AWLMSUSMBHXTHG-LJQANCHMSA-N 1 2 415.563 2.216 40 0 HEABLO Cc1cc2[nH]c(CCNC(=O)C[C@@H]3NC(=O)N(c4ccccc4)C3=O)[nH+]c2cc1C ZINC000019717258 558979767 /nfs/dbraw/zinc/97/97/67/558979767.db2.gz CDJUJQZIIZYFHG-SFHVURJKSA-N 1 2 405.458 2.354 40 0 HEABLO Cc1ccc(C[N@@H+]2CCCn3c(=O)cc(CNC(=O)c4cnoc4C)nc3C2)s1 ZINC000096059669 559094144 /nfs/dbraw/zinc/09/41/44/559094144.db2.gz NWXMOJOQNROFGL-UHFFFAOYSA-N 1 2 413.503 2.246 40 0 HEABLO Cc1ccc(C[N@H+]2CCCn3c(=O)cc(CNC(=O)c4cnoc4C)nc3C2)s1 ZINC000096059669 559094147 /nfs/dbraw/zinc/09/41/47/559094147.db2.gz NWXMOJOQNROFGL-UHFFFAOYSA-N 1 2 413.503 2.246 40 0 HEABLO CN(C)C(=O)[C@@]12CN(c3cccc[nH+]3)C[C@@H]1CN(C(=O)Cc1ccccc1)CCC2 ZINC000096251241 559105323 /nfs/dbraw/zinc/10/53/23/559105323.db2.gz VOXIGSAWTDCDGM-RDPSFJRHSA-N 1 2 406.530 2.458 40 0 HEABLO O=C(NC[C@@H]1CCCO1)c1cn(-c2[nH+]c(CNc3cccnc3)c3ccccn32)cn1 ZINC000096267073 559107831 /nfs/dbraw/zinc/10/78/31/559107831.db2.gz OJKYLBOKXSHXTP-KRWDZBQOSA-N 1 2 417.473 2.436 40 0 HEABLO COc1ccccc1CN[C@@H]1C[C@@H](Oc2ccccc2)[C@H](O)[C@H]1[NH+]1CCC(O)CC1 ZINC000585262379 559110927 /nfs/dbraw/zinc/11/09/27/559110927.db2.gz GGAUSEAYVQSLQV-AZOUXBGGSA-N 1 2 412.530 2.191 40 0 HEABLO Cc1nn2c(ncc(C(=O)Nc3ccc4c(c3)C[N@@H+](Cc3ccccc3)C4)c2=O)[nH]1 ZINC000100788382 560726536 /nfs/dbraw/zinc/72/65/36/560726536.db2.gz HCTDPDBUZONNDK-UHFFFAOYSA-N 1 2 400.442 2.494 40 0 HEABLO Cc1nn2c(ncc(C(=O)Nc3ccc4c(c3)C[N@H+](Cc3ccccc3)C4)c2=O)[nH]1 ZINC000100788382 560726537 /nfs/dbraw/zinc/72/65/37/560726537.db2.gz HCTDPDBUZONNDK-UHFFFAOYSA-N 1 2 400.442 2.494 40 0 HEABLO CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@@H](C)[NH+]2C[C@H](C)O[C@@H](C)C2)ccc1C ZINC000012620848 560783197 /nfs/dbraw/zinc/78/31/97/560783197.db2.gz JVUCHMAVBRTZSM-YESZJQIVSA-N 1 2 411.568 2.462 40 0 HEABLO CCCC[C@H](c1nnnn1CCOC)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019502145 560873874 /nfs/dbraw/zinc/87/38/74/560873874.db2.gz MJVLJITYDQGXLX-GOSISDBHSA-N 1 2 416.526 2.097 40 0 HEABLO COc1ccc(OCC(=O)N2CC[NH+](Cc3cc(OC)ccc3OC)CC2)cc1 ZINC000020084390 560880412 /nfs/dbraw/zinc/88/04/12/560880412.db2.gz YDDHVOLJQUDNPY-UHFFFAOYSA-N 1 2 400.475 2.436 40 0 HEABLO Cc1cc(OC[C@@H](O)C[NH+]2CCN(C[C@@H](O)COC(C)C)CC2)cc(C)c1Cl ZINC000022041361 560890826 /nfs/dbraw/zinc/89/08/26/560890826.db2.gz XHDFSXYOJBVTGO-MOPGFXCFSA-N 1 2 414.974 2.100 40 0 HEABLO C[C@@H]1C[C@@H](C)CN(c2cc(Cl)nc(NC(=S)NCC[NH+]3CCOCC3)n2)C1 ZINC000225905988 568684754 /nfs/dbraw/zinc/68/47/54/568684754.db2.gz ZMYINOLQOOAOJW-ZIAGYGMSSA-N 1 2 412.991 2.231 40 0 HEABLO CO[C@H]1C[N@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)CC[C@@]12CCCO2 ZINC000257201335 568776631 /nfs/dbraw/zinc/77/66/31/568776631.db2.gz AHGARTKMJFCTHC-PXNSSMCTSA-N 1 2 418.519 2.463 40 0 HEABLO CO[C@H]1C[N@@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)CC[C@@]12CCCO2 ZINC000257201335 568776633 /nfs/dbraw/zinc/77/66/33/568776633.db2.gz AHGARTKMJFCTHC-PXNSSMCTSA-N 1 2 418.519 2.463 40 0 HEABLO CNc1nc([C@@H]2CCN(C(=O)c3c(OC)cccc3OC)C2)nc2c1C[N@H+](C)CC2 ZINC000257214127 568780287 /nfs/dbraw/zinc/78/02/87/568780287.db2.gz CKQWJXYNTUYVNE-CQSZACIVSA-N 1 2 411.506 2.153 40 0 HEABLO CNc1nc([C@@H]2CCN(C(=O)c3c(OC)cccc3OC)C2)nc2c1C[N@@H+](C)CC2 ZINC000257214127 568780288 /nfs/dbraw/zinc/78/02/88/568780288.db2.gz CKQWJXYNTUYVNE-CQSZACIVSA-N 1 2 411.506 2.153 40 0 HEABLO CN(C)c1ncc(C[N@@H+]2CCO[C@H](c3cccc(-c4cccc(C(N)=O)c4)n3)C2)cn1 ZINC000257227881 568784430 /nfs/dbraw/zinc/78/44/30/568784430.db2.gz FRJNSVKEAZOGTN-NRFANRHFSA-N 1 2 418.501 2.277 40 0 HEABLO CN(C)c1ncc(C[N@H+]2CCO[C@H](c3cccc(-c4cccc(C(N)=O)c4)n3)C2)cn1 ZINC000257227881 568784431 /nfs/dbraw/zinc/78/44/31/568784431.db2.gz FRJNSVKEAZOGTN-NRFANRHFSA-N 1 2 418.501 2.277 40 0 HEABLO CCN(CC)S(=O)(=O)N1CCO[C@H](c2ccc(Nc3[nH+]cccc3C)cn2)C1 ZINC000257235729 568786336 /nfs/dbraw/zinc/78/63/36/568786336.db2.gz GZCSPMIMVVXBQT-SFHVURJKSA-N 1 2 405.524 2.489 40 0 HEABLO O=C(C1CC1)N1CC[N@H+](CC2CC2)[C@@H](c2cn3c(cccc3N3CCOCC3)n2)C1 ZINC000306124434 568887453 /nfs/dbraw/zinc/88/74/53/568887453.db2.gz BPOCPTIYOHXNRK-HXUWFJFHSA-N 1 2 409.534 2.176 40 0 HEABLO O=C(C1CC1)N1CC[N@@H+](CC2CC2)[C@@H](c2cn3c(cccc3N3CCOCC3)n2)C1 ZINC000306124434 568887454 /nfs/dbraw/zinc/88/74/54/568887454.db2.gz BPOCPTIYOHXNRK-HXUWFJFHSA-N 1 2 409.534 2.176 40 0 HEABLO CN(C)C(=O)N1CCC[C@H]1c1nc(C(=O)NCCCn2cc[nH+]c2)c2ccccn21 ZINC000306139747 568901719 /nfs/dbraw/zinc/90/17/19/568901719.db2.gz TZDFSNKVWIMGOD-KRWDZBQOSA-N 1 2 409.494 2.169 40 0 HEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@@H+](Cc3ccncc3)C[C@@H]2N1Cc1ccccc1 ZINC000306141660 568903263 /nfs/dbraw/zinc/90/32/63/568903263.db2.gz WDEXTHSVLOXMHB-PMACEKPBSA-N 1 2 422.510 2.313 40 0 HEABLO O=S1(=O)c2cccnc2O[C@H]2C[N@H+](Cc3ccncc3)C[C@@H]2N1Cc1ccccc1 ZINC000306141660 568903264 /nfs/dbraw/zinc/90/32/64/568903264.db2.gz WDEXTHSVLOXMHB-PMACEKPBSA-N 1 2 422.510 2.313 40 0 HEABLO OCCCNc1nc(NC[C@@H]2CCCO2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329003863 568972198 /nfs/dbraw/zinc/97/21/98/568972198.db2.gz KOPNZDQZUFWVQF-HNNXBMFYSA-N 1 2 412.412 2.271 40 0 HEABLO OCCNc1nc(Nc2ccc(I)cc2F)cc(C2CC2)[nH+]1 ZINC000329056006 568974945 /nfs/dbraw/zinc/97/49/45/568974945.db2.gz VQGPSQYAEVXFKT-UHFFFAOYSA-N 1 2 414.222 2.089 40 0 HEABLO O=C(N[C@@H]1CS(=O)(=O)C[C@H]1[NH2+]Cc1ccccc1Cl)C(Cl)(Cl)Cl ZINC000575421062 569025755 /nfs/dbraw/zinc/02/57/55/569025755.db2.gz MUOBQWGFPQIWDU-GHMZBOCLSA-N 1 2 420.145 2.082 40 0 HEABLO COc1cc(C(=O)Nc2c[nH+]c(N3CCCC3)nc2N(C)C)cc(OC)c1OC ZINC000224351441 569059759 /nfs/dbraw/zinc/05/97/59/569059759.db2.gz YOOVUELJAXLGMA-UHFFFAOYSA-N 1 2 401.467 2.421 40 0 HEABLO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1ccccc1C)[NH2+][C@]2(Cc1ccc(O)cc1)C(=O)OC ZINC000229995009 569287206 /nfs/dbraw/zinc/28/72/06/569287206.db2.gz CSISWKHZIPHEHU-XHOYROJHSA-N 1 2 422.481 2.121 40 0 HEABLO CCOC(=O)[C@H]1CCC[N@@H+]([C@H]2CC(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)C1 ZINC000250656534 569317001 /nfs/dbraw/zinc/31/70/01/569317001.db2.gz BTJWVOLOSWVMEX-WFASDCNBSA-N 1 2 414.380 2.492 40 0 HEABLO CCOC(=O)[C@H]1CCC[N@H+]([C@H]2CC(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)C1 ZINC000250656534 569317002 /nfs/dbraw/zinc/31/70/02/569317002.db2.gz BTJWVOLOSWVMEX-WFASDCNBSA-N 1 2 414.380 2.492 40 0 HEABLO COc1cc(C[N@@H+]2CCC[C@H]2c2nc(-c3cncnc3N)no2)cc(OC)c1OC ZINC000035426050 291206772 /nfs/dbraw/zinc/20/67/72/291206772.db2.gz HUYMYLVSXCZNLJ-AWEZNQCLSA-N 1 2 412.450 2.472 40 0 biogenic,in-vitro HEABLO COc1cc(C[N@H+]2CCC[C@H]2c2nc(-c3cncnc3N)no2)cc(OC)c1OC ZINC000035426050 291206775 /nfs/dbraw/zinc/20/67/75/291206775.db2.gz HUYMYLVSXCZNLJ-AWEZNQCLSA-N 1 2 412.450 2.472 40 0 biogenic,in-vitro HEABLO Cc1ccc(S(=O)(=O)NCCC[NH+]2CCOCC2)cc1C(=O)NC1CCCCC1 ZINC000408598027 557508140 /nfs/dbraw/zinc/50/81/40/557508140.db2.gz YXKCMXGHPHOAEF-UHFFFAOYSA-N 1 2 423.579 2.058 40 0 HEABLO CS(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)c1ccc(Cl)c(Cl)c1 ZINC000408622026 557548261 /nfs/dbraw/zinc/54/82/61/557548261.db2.gz SUUCNWXRWUSPKF-UHFFFAOYSA-N 1 2 405.307 2.162 40 0 HEABLO CN(CCO)C(=O)c1cc([C@H]2C[N@H+](Cc3ccncc3)CCO2)nc2ccccc21 ZINC000019754327 558273589 /nfs/dbraw/zinc/27/35/89/558273589.db2.gz DUZRXGGGLNXYEQ-JOCHJYFZSA-N 1 2 406.486 2.268 40 0 HEABLO CN(CCO)C(=O)c1cc([C@H]2C[N@@H+](Cc3ccncc3)CCO2)nc2ccccc21 ZINC000019754327 558273592 /nfs/dbraw/zinc/27/35/92/558273592.db2.gz DUZRXGGGLNXYEQ-JOCHJYFZSA-N 1 2 406.486 2.268 40 0 HEABLO CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@](Cc1ccc(O)cc1)(C(=O)OC)[NH2+][C@@H]2c1ccccc1C ZINC000020150542 558340549 /nfs/dbraw/zinc/34/05/49/558340549.db2.gz CSISWKHZIPHEHU-ZBNTXBBCSA-N 1 2 422.481 2.121 40 0 HEABLO O=C(C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)Nc1ccc(Br)cn1 ZINC000035325320 558790253 /nfs/dbraw/zinc/79/02/53/558790253.db2.gz DGZSWQJKPAGCRJ-QWHCGFSZSA-N 1 2 403.280 2.064 40 0 HEABLO O=C(C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)Nc1ccc(Br)cn1 ZINC000035325320 558790254 /nfs/dbraw/zinc/79/02/54/558790254.db2.gz DGZSWQJKPAGCRJ-QWHCGFSZSA-N 1 2 403.280 2.064 40 0 HEABLO COc1ccc(OC)c(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)c1 ZINC000017333522 558826995 /nfs/dbraw/zinc/82/69/95/558826995.db2.gz YCYSQKCPPBXYDT-UHFFFAOYSA-N 1 2 406.504 2.015 40 0 HEABLO NC(=O)[C@H]1CCCN(c2nc(N3CCCC3)nc3c2C[N@H+](Cc2ccccc2)CC3)C1 ZINC000019372324 558879452 /nfs/dbraw/zinc/87/94/52/558879452.db2.gz OMYCBRSHBSCTNR-IBGZPJMESA-N 1 2 420.561 2.337 40 0 HEABLO NC(=O)[C@H]1CCCN(c2nc(N3CCCC3)nc3c2C[N@@H+](Cc2ccccc2)CC3)C1 ZINC000019372324 558879454 /nfs/dbraw/zinc/87/94/54/558879454.db2.gz OMYCBRSHBSCTNR-IBGZPJMESA-N 1 2 420.561 2.337 40 0 HEABLO CC(C)[C@@H]1C[C@H](C(F)(F)F)n2nc(C(=O)NC[C@H](C)[NH+]3CCOCC3)cc2N1 ZINC000019451168 558889275 /nfs/dbraw/zinc/88/92/75/558889275.db2.gz BBIHQBUNDHBWKL-KCQAQPDRSA-N 1 2 403.449 2.277 40 0 HEABLO CNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)C[N@H+](Cc2cnn(C)c2C)CCO1 ZINC000019553733 558916836 /nfs/dbraw/zinc/91/68/36/558916836.db2.gz JTZORGJHJOLNSF-DEOSSOPVSA-N 1 2 419.529 2.350 40 0 HEABLO CNC(=O)[C@]1(Cc2ccc(-c3ccncc3)cc2)C[N@@H+](Cc2cnn(C)c2C)CCO1 ZINC000019553733 558916837 /nfs/dbraw/zinc/91/68/37/558916837.db2.gz JTZORGJHJOLNSF-DEOSSOPVSA-N 1 2 419.529 2.350 40 0 HEABLO CCOc1cc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)ccc1O ZINC000072347274 558944194 /nfs/dbraw/zinc/94/41/94/558944194.db2.gz HWZHXFBQSUHBAY-HUUCEWRRSA-N 1 2 414.506 2.046 40 0 HEABLO CCOc1cc(C[N@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)ccc1O ZINC000072347274 558944195 /nfs/dbraw/zinc/94/41/95/558944195.db2.gz HWZHXFBQSUHBAY-HUUCEWRRSA-N 1 2 414.506 2.046 40 0 HEABLO COCc1ccc(C(=O)N2CCO[C@H](c3ncncc3-c3cc[nH+]c(N)c3)C2)cc1 ZINC000072370851 558957501 /nfs/dbraw/zinc/95/75/01/558957501.db2.gz LAENJMIRHRXXKE-IBGZPJMESA-N 1 2 405.458 2.481 40 0 HEABLO CC(C)c1[nH+]c2ccccc2n1CCCC(=O)N1CCC2(CC1)NC(=O)N(C)C2=O ZINC000019718072 558981280 /nfs/dbraw/zinc/98/12/80/558981280.db2.gz NMRGUGTWWYPQNK-UHFFFAOYSA-N 1 2 411.506 2.483 40 0 HEABLO O=S(=O)(c1ccc(F)c(F)c1)N1CCCn2nnc(C[NH+]3CCCCC3)c2C1 ZINC000096259605 559105955 /nfs/dbraw/zinc/10/59/55/559105955.db2.gz KXEIWJDMKDETTI-UHFFFAOYSA-N 1 2 411.478 2.137 40 0 HEABLO COc1cc2c(cc1OC)C[N@@H+]([C@H]1CC(=O)N(c3ccc(NC(C)=O)cc3)C1=O)CC2 ZINC000102332066 559150003 /nfs/dbraw/zinc/15/00/03/559150003.db2.gz PWXKPOSKJYWHLA-IBGZPJMESA-N 1 2 423.469 2.352 40 0 HEABLO COc1cc2c(cc1OC)C[N@H+]([C@H]1CC(=O)N(c3ccc(NC(C)=O)cc3)C1=O)CC2 ZINC000102332066 559150005 /nfs/dbraw/zinc/15/00/05/559150005.db2.gz PWXKPOSKJYWHLA-IBGZPJMESA-N 1 2 423.469 2.352 40 0 HEABLO O=C(c1ccccc1)N1C[C@@H]2C[C@@H](O)C[N@H+]2C2(CN(C3CCC(F)(F)CC3)C2)C1 ZINC000514289447 560032701 /nfs/dbraw/zinc/03/27/01/560032701.db2.gz LGCXOQOFRPVNKL-RBUKOAKNSA-N 1 2 405.489 2.210 40 0 biogenic,in-vitro HEABLO O=C(c1ccccc1)N1C[C@@H]2C[C@@H](O)C[N@@H+]2C2(CN(C3CCC(F)(F)CC3)C2)C1 ZINC000514289447 560032702 /nfs/dbraw/zinc/03/27/02/560032702.db2.gz LGCXOQOFRPVNKL-RBUKOAKNSA-N 1 2 405.489 2.210 40 0 biogenic,in-vitro HEABLO CCNC(=O)c1cc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)c(C)s1 ZINC000019200798 560871971 /nfs/dbraw/zinc/87/19/71/560871971.db2.gz GANOSZLPOYNPPU-UHFFFAOYSA-N 1 2 407.561 2.313 40 0 HEABLO COc1ccccc1N1CCN(C(=O)C[NH+]2CCN(c3ccccc3F)CC2)CC1 ZINC000057711570 568496091 /nfs/dbraw/zinc/49/60/91/568496091.db2.gz WLZYYANPQLBHDQ-UHFFFAOYSA-N 1 2 412.509 2.305 40 0 HEABLO COc1ccc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)cc1F ZINC000223655769 568555126 /nfs/dbraw/zinc/55/51/26/568555126.db2.gz QYVULKVZXYSCSJ-UHFFFAOYSA-N 1 2 407.467 2.023 40 0 HEABLO Cc1ccc[nH+]c1Nc1ccc([C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCO2)nc1 ZINC000257210050 568778912 /nfs/dbraw/zinc/77/89/12/568778912.db2.gz BSXQHYMTLHCECG-QGZVFWFLSA-N 1 2 414.491 2.024 40 0 HEABLO NC(=O)C[C@@]1(COc2cccc(Cl)c2)CCCN(C(=O)CCn2cc[nH+]c2)C1 ZINC000257212093 568779620 /nfs/dbraw/zinc/77/96/20/568779620.db2.gz CBXYITRWGARKJX-FQEVSTJZSA-N 1 2 404.898 2.490 40 0 HEABLO Cc1nonc1NC(=O)C[N@@H+]1CCC[C@H](c2ccc(-c3cccc(C(N)=O)c3)cn2)C1 ZINC000257243368 568788296 /nfs/dbraw/zinc/78/82/96/568788296.db2.gz IGPZBGUUJYFWOQ-SFHVURJKSA-N 1 2 420.473 2.357 40 0 HEABLO Cc1nonc1NC(=O)C[N@H+]1CCC[C@H](c2ccc(-c3cccc(C(N)=O)c3)cn2)C1 ZINC000257243368 568788299 /nfs/dbraw/zinc/78/82/99/568788299.db2.gz IGPZBGUUJYFWOQ-SFHVURJKSA-N 1 2 420.473 2.357 40 0 HEABLO Cc1cc(N2CCC[C@](O)(CN(C)C(=O)CCn3cnc4ccccc43)C2)nc[nH+]1 ZINC000257272443 568796373 /nfs/dbraw/zinc/79/63/73/568796373.db2.gz NCLGWAOXGAQINJ-QFIPXVFZSA-N 1 2 408.506 2.015 40 0 HEABLO CCCS(=O)(=O)N1C[C@@H](c2cn(C(C)C)c[nH+]2)[C@]2(CCN(CC3CC3)C2=O)C1 ZINC000306132592 568894763 /nfs/dbraw/zinc/89/47/63/568894763.db2.gz LNAQIHUOQGTVAV-PXNSSMCTSA-N 1 2 408.568 2.232 40 0 HEABLO COc1ncccc1-c1ccc2c(c1)[C@H]1C[N@H+](Cc3cnn(C)c3)C[C@H]1S2(=O)=O ZINC000306138648 568900694 /nfs/dbraw/zinc/90/06/94/568900694.db2.gz SDMXYPBPLYPRSV-UYAOXDASSA-N 1 2 410.499 2.246 40 0 HEABLO COc1ncccc1-c1ccc2c(c1)[C@H]1C[N@@H+](Cc3cnn(C)c3)C[C@H]1S2(=O)=O ZINC000306138648 568900695 /nfs/dbraw/zinc/90/06/95/568900695.db2.gz SDMXYPBPLYPRSV-UYAOXDASSA-N 1 2 410.499 2.246 40 0 HEABLO OCCNc1nc(NCc2ccc(Br)cc2)cc(-c2cccnc2)[nH+]1 ZINC000328962107 568969902 /nfs/dbraw/zinc/96/99/02/568969902.db2.gz BHONFYNBKCXHCE-UHFFFAOYSA-N 1 2 400.280 2.161 40 0 HEABLO OCCNc1nc(NCCc2ccccn2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329037087 568974161 /nfs/dbraw/zinc/97/41/61/568974161.db2.gz RLYOKGFXPOXYOD-UHFFFAOYSA-N 1 2 419.407 2.340 40 0 HEABLO CCOC(=O)[C@@H]1CCC[N@@H+]([C@H]2CC(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)C1 ZINC000250656532 569317013 /nfs/dbraw/zinc/31/70/13/569317013.db2.gz BTJWVOLOSWVMEX-DOMZBBRYSA-N 1 2 414.380 2.492 40 0 HEABLO CCOC(=O)[C@@H]1CCC[N@H+]([C@H]2CC(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)C1 ZINC000250656532 569317014 /nfs/dbraw/zinc/31/70/14/569317014.db2.gz BTJWVOLOSWVMEX-DOMZBBRYSA-N 1 2 414.380 2.492 40 0 HEABLO COc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1NC(=O)c1ccc(C)cc1 ZINC000015637943 569345061 /nfs/dbraw/zinc/34/50/61/569345061.db2.gz AHRZMNDVYMVATJ-UHFFFAOYSA-N 1 2 403.504 2.192 40 0 HEABLO CCc1nnc(Nc2cc([C@H]3CCCN3C(=O)/C=C/C[NH+](C)C)nc(C)n2)s1 ZINC000585291972 571310058 /nfs/dbraw/zinc/31/00/58/571310058.db2.gz HNZJNGAFIPMQRY-LOWQCSRCSA-N 1 2 401.540 2.724 40 0 HEABLO COC(=O)[C@@H]1Cc2[nH+]cn(Cc3ccccc3)c2CN1S(=O)(=O)c1cccs1 ZINC000012530238 291205844 /nfs/dbraw/zinc/20/58/44/291205844.db2.gz PEKSTYBGPHKEOH-INIZCTEOSA-N 1 2 417.512 2.282 40 0 biogenic,in-vitro HEABLO COCC(=O)N1CCC(O)(c2csc(C[N@@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225475134 291206017 /nfs/dbraw/zinc/20/60/17/291206017.db2.gz DYPNSJHHUVZSLI-UHFFFAOYSA-N 1 2 401.532 2.158 40 0 biogenic,in-vitro HEABLO COCC(=O)N1CCC(O)(c2csc(C[N@H+]3CCc4ccccc4C3)n2)CC1 ZINC000225475134 291206018 /nfs/dbraw/zinc/20/60/18/291206018.db2.gz DYPNSJHHUVZSLI-UHFFFAOYSA-N 1 2 401.532 2.158 40 0 biogenic,in-vitro HEABLO COCc1nn2c(nnc3c(=O)n(CCc4c[nH+]c[nH]4)ccc32)c1-c1ccc(F)cc1 ZINC000040392243 523247499 /nfs/dbraw/zinc/24/74/99/523247499.db2.gz AMHMVMDACSFVPF-UHFFFAOYSA-N 1 2 419.420 2.358 40 0 HEABLO COCc1nn2c(nnc3c(=O)n(CCc4c[nH]c[nH+]4)ccc32)c1-c1ccc(F)cc1 ZINC000040392243 523247506 /nfs/dbraw/zinc/24/75/06/523247506.db2.gz AMHMVMDACSFVPF-UHFFFAOYSA-N 1 2 419.420 2.358 40 0 HEABLO CN(C)c1ccc(C[C@@H](CO)n2c[nH+]cc2-c2cnc(N3CCOCC3)nc2)cc1 ZINC000019719318 558257895 /nfs/dbraw/zinc/25/78/95/558257895.db2.gz QSVLKYKKDZFCRV-FQEVSTJZSA-N 1 2 408.506 2.019 40 0 HEABLO CN(C)c1ccc(C[C@H](CO)n2c[nH+]cc2-c2cnc(N3CCOCC3)nc2)cc1 ZINC000019719319 558257962 /nfs/dbraw/zinc/25/79/62/558257962.db2.gz QSVLKYKKDZFCRV-HXUWFJFHSA-N 1 2 408.506 2.019 40 0 HEABLO Nc1nc(N2CCOCC2)[nH+]c2c1[C@@H](C(=O)Nc1cccc3ccccc31)CC(=O)N2 ZINC000020635725 558395990 /nfs/dbraw/zinc/39/59/90/558395990.db2.gz BPOBMLNDQDRYJV-HNNXBMFYSA-N 1 2 418.457 2.113 40 0 HEABLO COc1cccc(-c2cc(=O)[nH]c(N3CC[NH+](Cc4ccc5c(c4)OCO5)CC3)n2)c1 ZINC000013611340 558548451 /nfs/dbraw/zinc/54/84/51/558548451.db2.gz ZIIKPARQJWETDE-UHFFFAOYSA-N 1 2 420.469 2.496 40 0 HEABLO CN(c1cccc(NC(=O)c2cccc(C[NH+]3CCOCC3)c2)c1)S(C)(=O)=O ZINC000038756559 558814840 /nfs/dbraw/zinc/81/48/40/558814840.db2.gz XTJSMLFNEQBLIM-UHFFFAOYSA-N 1 2 403.504 2.167 40 0 HEABLO COCc1nn2c(ncc(C(=O)N3CC[NH+](C)CC3)c2C)c1-c1ccc(OC)cc1 ZINC000038829767 558816405 /nfs/dbraw/zinc/81/64/05/558816405.db2.gz XSWUMOPZMRYADS-UHFFFAOYSA-N 1 2 409.490 2.247 40 0 HEABLO O=C(CCc1nc(-c2cccnc2)no1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000046899869 558841254 /nfs/dbraw/zinc/84/12/54/558841254.db2.gz KVSNRRLGVQANLO-UHFFFAOYSA-N 1 2 421.457 2.137 40 0 HEABLO COc1cccc([C@H](NC(=O)c2ccoc2CN2CCOCC2)c2[nH+]ccn2C)c1 ZINC000019291251 558863661 /nfs/dbraw/zinc/86/36/61/558863661.db2.gz DUZBAEDJMDNTIS-FQEVSTJZSA-N 1 2 410.474 2.373 40 0 HEABLO O=C(c1cccc2c1C(=O)N(C[C@@H]1CCCO1)C2)N1CC[NH+](Cc2ccccn2)CC1 ZINC000019401800 558883543 /nfs/dbraw/zinc/88/35/43/558883543.db2.gz GSEJOYNXSBHQTQ-FQEVSTJZSA-N 1 2 420.513 2.174 40 0 HEABLO Cn1c2ccc(S(=O)(=O)NC[C@@H](c3ccccc3Cl)[NH+](C)C)cc2oc1=O ZINC000056111212 558884947 /nfs/dbraw/zinc/88/49/47/558884947.db2.gz BJCVOHZBFLSVMO-INIZCTEOSA-N 1 2 409.895 2.366 40 0 HEABLO CC(C)CN1C[C@H](C(=O)N2CCN([C@H](c3[nH+]ccn3C)c3ccccc3)CC2)CC1=O ZINC000019447106 558886431 /nfs/dbraw/zinc/88/64/31/558886431.db2.gz KNNPJBRAHLNWAM-IRLDBZIGSA-N 1 2 423.561 2.158 40 0 HEABLO Cc1cc(-c2cnc(N3CC[NH+](CC(=O)NC(C)C)CC3)nc2-c2ccco2)on1 ZINC000072338438 558938297 /nfs/dbraw/zinc/93/82/97/558938297.db2.gz ZOEAONICOCCKJC-UHFFFAOYSA-N 1 2 410.478 2.347 40 0 HEABLO COc1ccc(C[N@@H+]2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000072347247 558943880 /nfs/dbraw/zinc/94/38/80/558943880.db2.gz HNWYZLRSMBNKMP-HUUCEWRRSA-N 1 2 414.506 2.371 40 0 HEABLO COc1ccc(C[N@H+]2CCc3c(nc(N4C[C@@H](C)O[C@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000072347247 558943881 /nfs/dbraw/zinc/94/38/81/558943881.db2.gz HNWYZLRSMBNKMP-HUUCEWRRSA-N 1 2 414.506 2.371 40 0 HEABLO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)cc1O ZINC000072347250 558943896 /nfs/dbraw/zinc/94/38/96/558943896.db2.gz CCSJXANYSZECEG-ZIAGYGMSSA-N 1 2 400.479 2.068 40 0 HEABLO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)cc1O ZINC000072347250 558943898 /nfs/dbraw/zinc/94/38/98/558943898.db2.gz CCSJXANYSZECEG-ZIAGYGMSSA-N 1 2 400.479 2.068 40 0 HEABLO COCCN1C[C@H](c2cc(N(C)C)nc(C[N@H+](C)Cc3ccccc3C)n2)CC1=O ZINC000072352058 558948077 /nfs/dbraw/zinc/94/80/77/558948077.db2.gz WTHKHKZOSZOQAX-LJQANCHMSA-N 1 2 411.550 2.445 40 0 HEABLO COCCN1C[C@H](c2cc(N(C)C)nc(C[N@@H+](C)Cc3ccccc3C)n2)CC1=O ZINC000072352058 558948080 /nfs/dbraw/zinc/94/80/80/558948080.db2.gz WTHKHKZOSZOQAX-LJQANCHMSA-N 1 2 411.550 2.445 40 0 HEABLO Cc1nn(C)cc1C[N@@H+]1CCO[C@H](c2c3ccccc3sc2C(=O)NCCO)C1 ZINC000019697675 558965359 /nfs/dbraw/zinc/96/53/59/558965359.db2.gz JTLTXBBTATZJGK-KRWDZBQOSA-N 1 2 414.531 2.239 40 0 HEABLO Cc1nn(C)cc1C[N@H+]1CCO[C@H](c2c3ccccc3sc2C(=O)NCCO)C1 ZINC000019697675 558965361 /nfs/dbraw/zinc/96/53/61/558965361.db2.gz JTLTXBBTATZJGK-KRWDZBQOSA-N 1 2 414.531 2.239 40 0 HEABLO CNc1nc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1C[N@H+](C)CC2 ZINC000019710610 558972868 /nfs/dbraw/zinc/97/28/68/558972868.db2.gz HBPKMBRJYTXEOG-CQSZACIVSA-N 1 2 419.526 2.214 40 0 HEABLO CNc1nc([C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)nc2c1C[N@@H+](C)CC2 ZINC000019710610 558972869 /nfs/dbraw/zinc/97/28/69/558972869.db2.gz HBPKMBRJYTXEOG-CQSZACIVSA-N 1 2 419.526 2.214 40 0 HEABLO Cc1cc2[nH]c(CCNC(=O)C[C@H]3NC(=O)N(c4ccccc4)C3=O)[nH+]c2cc1C ZINC000019717259 558979741 /nfs/dbraw/zinc/97/97/41/558979741.db2.gz CDJUJQZIIZYFHG-GOSISDBHSA-N 1 2 405.458 2.354 40 0 HEABLO COC1(C)CCN(C(=O)[C@H]2C[C@]3(CO2)C[N@H+](Cc2sc(C)nc2C)CCO3)CC1 ZINC000585102180 559025516 /nfs/dbraw/zinc/02/55/16/559025516.db2.gz KMFXHUNYGWEOJT-DYESRHJHSA-N 1 2 423.579 2.147 40 0 HEABLO COC1(C)CCN(C(=O)[C@H]2C[C@]3(CO2)C[N@@H+](Cc2sc(C)nc2C)CCO3)CC1 ZINC000585102180 559025517 /nfs/dbraw/zinc/02/55/17/559025517.db2.gz KMFXHUNYGWEOJT-DYESRHJHSA-N 1 2 423.579 2.147 40 0 HEABLO Cc1ccc(C(=O)N2CCc3[nH+]c(N4CCOCC4)nc(N(C)C)c3CC2)cc1F ZINC000096254906 559105840 /nfs/dbraw/zinc/10/58/40/559105840.db2.gz JMCZGDVGXUXJIQ-UHFFFAOYSA-N 1 2 413.497 2.068 40 0 HEABLO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1=O)CC2 ZINC000102332089 559149992 /nfs/dbraw/zinc/14/99/92/559149992.db2.gz FMICWEJMVTUMAQ-QGZVFWFLSA-N 1 2 424.453 2.165 40 0 HEABLO COc1cc2c(cc1OC)C[N@H+]([C@@H]1CC(=O)N(c3ccc4c(c3)OCCO4)C1=O)CC2 ZINC000102332089 559149994 /nfs/dbraw/zinc/14/99/94/559149994.db2.gz FMICWEJMVTUMAQ-QGZVFWFLSA-N 1 2 424.453 2.165 40 0 HEABLO COc1cc(CNC(=O)c2cccc(C[NH+]3CCOCC3)c2)cc(OC)c1OC ZINC000110669819 559175787 /nfs/dbraw/zinc/17/57/87/559175787.db2.gz MCWMUGTXBVLRST-UHFFFAOYSA-N 1 2 400.475 2.475 40 0 HEABLO CCCC[C@@H](c1nnnn1CCOC)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000019502146 560873821 /nfs/dbraw/zinc/87/38/21/560873821.db2.gz MJVLJITYDQGXLX-SFHVURJKSA-N 1 2 416.526 2.097 40 0 HEABLO Cc1ccc([N@H+](C)CCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 ZINC000225091712 568613661 /nfs/dbraw/zinc/61/36/61/568613661.db2.gz VDEBZGIKXACBBJ-UHFFFAOYSA-N 1 2 415.515 2.453 40 0 HEABLO Cc1ccc([N@@H+](C)CCCNS(=O)(=O)c2ccc(N3C(=O)CCC3=O)cc2)cc1 ZINC000225091712 568613664 /nfs/dbraw/zinc/61/36/64/568613664.db2.gz VDEBZGIKXACBBJ-UHFFFAOYSA-N 1 2 415.515 2.453 40 0 HEABLO CCc1[nH+]c2ccccc2n1CCC(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 ZINC000257246923 568789292 /nfs/dbraw/zinc/78/92/92/568789292.db2.gz IWOAACSAPZYWPY-OXJNMPFZSA-N 1 2 418.501 2.094 40 0 HEABLO Cc1[nH+]c2c(n1C(C)C)CN(C(=O)c1ccco1)CC21CCN(S(C)(=O)=O)CC1 ZINC000306130855 568893187 /nfs/dbraw/zinc/89/31/87/568893187.db2.gz JRHIKIQBTZUVNN-UHFFFAOYSA-N 1 2 420.535 2.315 40 0 HEABLO COc1ccc(-c2cnc3c(N4CC[NH+](Cc5cnn(C)c5)CC4)nccn23)cc1 ZINC000306141847 568903244 /nfs/dbraw/zinc/90/32/44/568903244.db2.gz WHYHBJFWQCSMFP-UHFFFAOYSA-N 1 2 403.490 2.461 40 0 HEABLO CCOc1ccc(N2C(=O)C[C@H]([NH2+]CC3N=NC(=S)N3c3ccccc3)C2=O)cc1 ZINC000003856225 568927712 /nfs/dbraw/zinc/92/77/12/568927712.db2.gz XYYDPICBESSRTG-KRWDZBQOSA-N 1 2 423.498 2.376 40 0 HEABLO C[C@H](CO)Nc1nc(NC[C@H]2CCCO2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329014759 568972604 /nfs/dbraw/zinc/97/26/04/568972604.db2.gz MXUDDQWBVBILKG-IUODEOHRSA-N 1 2 412.412 2.270 40 0 HEABLO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c([C@@H]4CCN(C(=O)[C@@H]5C[C@@H]5C)C4)nc3C2)cc1 ZINC000019462756 569345517 /nfs/dbraw/zinc/34/55/17/569345517.db2.gz NXFGXNINQRZKCK-XAUMDUMWSA-N 1 2 422.529 2.309 40 0 HEABLO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c([C@@H]4CCN(C(=O)[C@@H]5C[C@@H]5C)C4)nc3C2)cc1 ZINC000019462756 569345518 /nfs/dbraw/zinc/34/55/18/569345518.db2.gz NXFGXNINQRZKCK-XAUMDUMWSA-N 1 2 422.529 2.309 40 0 HEABLO COC(=O)[C@@H]1Cc2[nH+]cn(C(C)C)c2CN1S(=O)(=O)c1cccc2cccnc21 ZINC000015676498 291205916 /nfs/dbraw/zinc/20/59/16/291205916.db2.gz CYXULXIVGYQOAY-INIZCTEOSA-N 1 2 414.487 2.301 40 0 biogenic,in-vitro HEABLO COCC(=O)Nc1ccc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccc(CO)o3)n2)cn1 ZINC000035425655 291206271 /nfs/dbraw/zinc/20/62/71/291206271.db2.gz DJBCWIRZXUFEAE-INIZCTEOSA-N 1 2 413.434 2.139 40 0 biogenic,in-vitro HEABLO COCC(=O)Nc1ccc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccc(CO)o3)n2)cn1 ZINC000035425655 291206272 /nfs/dbraw/zinc/20/62/72/291206272.db2.gz DJBCWIRZXUFEAE-INIZCTEOSA-N 1 2 413.434 2.139 40 0 biogenic,in-vitro HEABLO COC(=O)c1cc(NC(=O)c2cccc(C[NH+]3CCOCC3)c2)cc(C(=O)OC)c1 ZINC000044884755 521892159 /nfs/dbraw/zinc/89/21/59/521892159.db2.gz APERBWUQWWAMKK-UHFFFAOYSA-N 1 2 412.442 2.344 40 0 HEABLO COCCn1nnnc1C[N@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000004847450 557606074 /nfs/dbraw/zinc/60/60/74/557606074.db2.gz QWEGOKVJSQHYEN-UHFFFAOYSA-N 1 2 412.494 2.114 40 0 HEABLO COCCn1nnnc1C[N@@H+](Cc1cc2cc(OC)ccc2[nH]c1=O)C1CCCC1 ZINC000004847450 557606077 /nfs/dbraw/zinc/60/60/77/557606077.db2.gz QWEGOKVJSQHYEN-UHFFFAOYSA-N 1 2 412.494 2.114 40 0 HEABLO O=C(NC1CC[NH+](Cc2nnnn2CCc2ccccc2)CC1)c1cccc(F)c1 ZINC000035291833 557680004 /nfs/dbraw/zinc/68/00/04/557680004.db2.gz PJIUQZKEUCXMFT-UHFFFAOYSA-N 1 2 408.481 2.449 40 0 HEABLO O=c1[nH]c2ccc(S(=O)(=O)Nc3ccc([NH+]4CCCCCC4)cc3)cc2c(=O)[nH]1 ZINC000012117101 558328694 /nfs/dbraw/zinc/32/86/94/558328694.db2.gz LWQAFHDHVCJDJN-UHFFFAOYSA-N 1 2 414.487 2.398 40 0 HEABLO O=C(NCc1cccc(C[NH+]2CCOCC2)c1)c1ccc(CN2CCOCC2)cc1 ZINC000038831656 558816949 /nfs/dbraw/zinc/81/69/49/558816949.db2.gz VGYLXVMZIGSEGL-UHFFFAOYSA-N 1 2 409.530 2.281 40 0 HEABLO Cc1csc2c([C@@H]3CCCN(C(=O)CCCN4C(=O)CNC4=O)C3)[nH+]c(C)n12 ZINC000019240403 558859029 /nfs/dbraw/zinc/85/90/29/558859029.db2.gz YPWSQQJGDCXVRJ-CQSZACIVSA-N 1 2 403.508 2.051 40 0 HEABLO CC(C)[N@@H+]1CCc2nc3cc([C@@H]4CCCN(S(=O)(=O)C(C)C)C4)[nH]n3c(=O)c2C1 ZINC000019448093 558886716 /nfs/dbraw/zinc/88/67/16/558886716.db2.gz NLTXELKLMWZWSE-OAHLLOKOSA-N 1 2 421.567 2.119 40 0 HEABLO CC(C)[N@H+]1CCc2nc3cc([C@@H]4CCCN(S(=O)(=O)C(C)C)C4)[nH]n3c(=O)c2C1 ZINC000019448093 558886717 /nfs/dbraw/zinc/88/67/17/558886717.db2.gz NLTXELKLMWZWSE-OAHLLOKOSA-N 1 2 421.567 2.119 40 0 HEABLO Cc1cc(C)n(CC(=O)Nc2ccc3c(c2)nc(C[NH+]2CCCCC2)n3C)c(=O)n1 ZINC000019572417 558930699 /nfs/dbraw/zinc/93/06/99/558930699.db2.gz BHLNJLLBZXTDOW-UHFFFAOYSA-N 1 2 408.506 2.371 40 0 HEABLO COCCN1C[C@@H](c2cc(N(C)C)nc(C[N@H+](C)Cc3cccc(F)c3)n2)CC1=O ZINC000072352063 558948353 /nfs/dbraw/zinc/94/83/53/558948353.db2.gz RCBZCADBGPCJSB-KRWDZBQOSA-N 1 2 415.513 2.276 40 0 HEABLO COCCN1C[C@@H](c2cc(N(C)C)nc(C[N@@H+](C)Cc3cccc(F)c3)n2)CC1=O ZINC000072352063 558948354 /nfs/dbraw/zinc/94/83/54/558948354.db2.gz RCBZCADBGPCJSB-KRWDZBQOSA-N 1 2 415.513 2.276 40 0 HEABLO O=C(C[N@@H+]1CCCC[C@@H]1c1ncccc1C(=O)NCc1ccccc1)N1CCNC1=O ZINC000019699036 558966556 /nfs/dbraw/zinc/96/65/56/558966556.db2.gz QJSVTPKSLPTVOA-LJQANCHMSA-N 1 2 421.501 2.090 40 0 HEABLO O=C(C[N@H+]1CCCC[C@@H]1c1ncccc1C(=O)NCc1ccccc1)N1CCNC1=O ZINC000019699036 558966557 /nfs/dbraw/zinc/96/65/57/558966557.db2.gz QJSVTPKSLPTVOA-LJQANCHMSA-N 1 2 421.501 2.090 40 0 HEABLO O=C(C[N@@H+]1CCC[C@@H](c2cc(C(=O)NC3CCCC3)[nH]n2)C1)Nc1nccs1 ZINC000072380607 558968454 /nfs/dbraw/zinc/96/84/54/558968454.db2.gz IDHBTVIWPZBLAB-CYBMUJFWSA-N 1 2 402.524 2.357 40 0 HEABLO O=C(C[N@H+]1CCC[C@@H](c2cc(C(=O)NC3CCCC3)[nH]n2)C1)Nc1nccs1 ZINC000072380607 558968457 /nfs/dbraw/zinc/96/84/57/558968457.db2.gz IDHBTVIWPZBLAB-CYBMUJFWSA-N 1 2 402.524 2.357 40 0 HEABLO Cc1ccc(F)c(S(=O)(=O)N2CCO[C@@H](c3n[nH]cc3-c3cc[nH+]c(N)c3)C2)c1 ZINC000072391978 558971721 /nfs/dbraw/zinc/97/17/21/558971721.db2.gz CLZZIYXAMAXRPW-MRXNPFEDSA-N 1 2 417.466 2.264 40 0 HEABLO CNc1nc([C@@H]2CCCN2S(=O)(=O)CCc2ccccc2)nc2c1C[N@H+](C)CC2 ZINC000019710894 558973128 /nfs/dbraw/zinc/97/31/28/558973128.db2.gz AWLMSUSMBHXTHG-IBGZPJMESA-N 1 2 415.563 2.216 40 0 HEABLO CNc1nc([C@@H]2CCCN2S(=O)(=O)CCc2ccccc2)nc2c1C[N@@H+](C)CC2 ZINC000019710894 558973129 /nfs/dbraw/zinc/97/31/29/558973129.db2.gz AWLMSUSMBHXTHG-IBGZPJMESA-N 1 2 415.563 2.216 40 0 HEABLO Cc1ccc(OCC[NH+]2CCOCC2)c(NC(=O)c2cnc3c(C)cccn3c2=O)c1 ZINC000019714710 558974949 /nfs/dbraw/zinc/97/49/49/558974949.db2.gz KWZWINWLRCJULI-UHFFFAOYSA-N 1 2 422.485 2.275 40 0 HEABLO C[NH+]1CCN(C(=O)c2cc3c(c4ccccc4n3CC3CC3)n2S(C)(=O)=O)CC1 ZINC000096146470 559097959 /nfs/dbraw/zinc/09/79/59/559097959.db2.gz JKXGFRLYGHHJNB-UHFFFAOYSA-N 1 2 414.531 2.201 40 0 HEABLO CCc1ccc(C(=O)N2CCc3[nH+]c(N4CCOCC4)nc(N(C)C)c3CC2)cc1 ZINC000096254874 559105834 /nfs/dbraw/zinc/10/58/34/559105834.db2.gz YMODPNFSDQGBRB-UHFFFAOYSA-N 1 2 409.534 2.183 40 0 HEABLO O=C(/C=C/C[NH+]1CCOCC1)N1CC[C@H](OCc2ccccc2)[C@]2(CCCO2)C1 ZINC000585292106 559124641 /nfs/dbraw/zinc/12/46/41/559124641.db2.gz XKNOYMWFEWTWPD-WFHCGPEKSA-N 1 2 400.519 2.242 40 0 HEABLO O=C(Nc1ccccc1C(=O)N1CCOCC1)c1cccc(C[NH+]2CCOCC2)c1 ZINC000216352465 568464616 /nfs/dbraw/zinc/46/46/16/568464616.db2.gz TZLKQXVOSXQCCP-UHFFFAOYSA-N 1 2 409.486 2.244 40 0 HEABLO COCCn1nnnc1[C@H](C(C)C)[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000057670033 568494529 /nfs/dbraw/zinc/49/45/29/568494529.db2.gz OJCRJYWZAOQFTP-KRWDZBQOSA-N 1 2 401.540 2.449 40 0 HEABLO C[C@@H]1CN(c2ncc3c(n2)[C@@]2(CC[N@H+](Cc4nccs4)C2)COC3)C[C@H](C)O1 ZINC000253602439 568754995 /nfs/dbraw/zinc/75/49/95/568754995.db2.gz BMXZIRGMECJYSX-QEEYODRMSA-N 1 2 401.536 2.221 40 0 HEABLO C[C@@H]1CN(c2ncc3c(n2)[C@@]2(CC[N@@H+](Cc4nccs4)C2)COC3)C[C@H](C)O1 ZINC000253602439 568754998 /nfs/dbraw/zinc/75/49/98/568754998.db2.gz BMXZIRGMECJYSX-QEEYODRMSA-N 1 2 401.536 2.221 40 0 HEABLO O=C(C[N@@H+]1CC[C@@]2(CCCO2)[C@@H](O)C1)Nc1ncc(Cc2ccccc2F)s1 ZINC000257294008 568802736 /nfs/dbraw/zinc/80/27/36/568802736.db2.gz QSAXHLGTBFOVSG-PXNSSMCTSA-N 1 2 405.495 2.427 40 0 HEABLO O=C(C[N@H+]1CC[C@@]2(CCCO2)[C@@H](O)C1)Nc1ncc(Cc2ccccc2F)s1 ZINC000257294008 568802737 /nfs/dbraw/zinc/80/27/37/568802737.db2.gz QSAXHLGTBFOVSG-PXNSSMCTSA-N 1 2 405.495 2.427 40 0 HEABLO Cc1[nH+]c2ccccc2n1CCC(=O)N(C)C[C@]1(O)CCCN(c2cc(C)ncn2)C1 ZINC000257321043 568810634 /nfs/dbraw/zinc/81/06/34/568810634.db2.gz VZVVTFGNCBYKAL-HSZRJFAPSA-N 1 2 422.533 2.323 40 0 HEABLO O=C(C[N@H+]1C[C@@H](c2ccc(F)c(F)c2)[C@]2(C1)CCCC(=O)N2)NCc1ccccn1 ZINC000257333744 568814117 /nfs/dbraw/zinc/81/41/17/568814117.db2.gz YCWWCUIKDUITCW-HTAPYJJXSA-N 1 2 414.456 2.114 40 0 HEABLO O=C(C[N@@H+]1C[C@@H](c2ccc(F)c(F)c2)[C@]2(C1)CCCC(=O)N2)NCc1ccccn1 ZINC000257333744 568814119 /nfs/dbraw/zinc/81/41/19/568814119.db2.gz YCWWCUIKDUITCW-HTAPYJJXSA-N 1 2 414.456 2.114 40 0 HEABLO Cc1cc(CN2CCC[C@@]3(C[N@H+](Cc4ccc(=O)[nH]c4)CC(F)(F)C3)C2=O)n(C)n1 ZINC000306142411 568904054 /nfs/dbraw/zinc/90/40/54/568904054.db2.gz WYVMSMNYEQDVFW-HXUWFJFHSA-N 1 2 419.476 2.479 40 0 HEABLO Cc1cc(CN2CCC[C@@]3(C[N@@H+](Cc4ccc(=O)[nH]c4)CC(F)(F)C3)C2=O)n(C)n1 ZINC000306142411 568904055 /nfs/dbraw/zinc/90/40/55/568904055.db2.gz WYVMSMNYEQDVFW-HXUWFJFHSA-N 1 2 419.476 2.479 40 0 HEABLO Cc1ncsc1C(=O)N[C@@H]1CCCC[C@@]12C[N@H+](Cc1ncccc1O)CCO2 ZINC000306142549 568904222 /nfs/dbraw/zinc/90/42/22/568904222.db2.gz XCQAWEIMGDWUOX-YLJYHZDGSA-N 1 2 402.520 2.496 40 0 HEABLO Cc1ncsc1C(=O)N[C@@H]1CCCC[C@@]12C[N@@H+](Cc1ncccc1O)CCO2 ZINC000306142549 568904224 /nfs/dbraw/zinc/90/42/24/568904224.db2.gz XCQAWEIMGDWUOX-YLJYHZDGSA-N 1 2 402.520 2.496 40 0 HEABLO COC(=O)c1ccc(OC)c(Nc2cc(-c3ccccc3)[nH+]c(NCCCO)n2)c1 ZINC000328986370 568971347 /nfs/dbraw/zinc/97/13/47/568971347.db2.gz HXXMAAXLOSQQMO-UHFFFAOYSA-N 1 2 408.458 2.321 40 0 HEABLO C[C@@H](CO)Nc1nc(NC[C@H]2CCCO2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329014760 568972784 /nfs/dbraw/zinc/97/27/84/568972784.db2.gz MXUDDQWBVBILKG-SWLSCSKDSA-N 1 2 412.412 2.270 40 0 HEABLO C[NH+]1CCN(C(=O)c2nnc3sc(-c4ccccc4Br)nn32)CC1 ZINC000057354686 569063758 /nfs/dbraw/zinc/06/37/58/569063758.db2.gz BWUONDDIPYBPAM-UHFFFAOYSA-N 1 2 407.297 2.003 40 0 HEABLO CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1ccc(F)c(F)c1 ZINC000044903907 525151298 /nfs/dbraw/zinc/15/12/98/525151298.db2.gz FVEURPWHPKUQMW-UHFFFAOYSA-N 1 2 420.441 2.233 40 0 HEABLO O=C(COc1ccc(S(=O)(=O)N2CCCCCC2)cc1)NCCCn1cc[nH+]c1 ZINC000408617900 557534579 /nfs/dbraw/zinc/53/45/79/557534579.db2.gz FAXLUXKHICOGES-UHFFFAOYSA-N 1 2 420.535 2.033 40 0 HEABLO COc1ccccc1[C@H](C)NC(=O)c1cccc(S(=O)(=O)N2CC[NH+](C)CC2)c1 ZINC000015967127 558764450 /nfs/dbraw/zinc/76/44/50/558764450.db2.gz HPIYFSZLADBHLX-INIZCTEOSA-N 1 2 417.531 2.122 40 0 HEABLO CC(C)n1c2ccc(S(=O)(=O)N3CCN(c4cccc[nH+]4)CC3)cc2oc1=O ZINC000036741436 558802334 /nfs/dbraw/zinc/80/23/34/558802334.db2.gz OIUCKTOSBRAXQU-UHFFFAOYSA-N 1 2 402.476 2.081 40 0 HEABLO CC(C)(C)[C@H](Cn1cc[nH+]c1)NC(=O)c1cc(C2CC2)n([C@@H]2CCS(=O)(=O)C2)n1 ZINC000019082230 558840064 /nfs/dbraw/zinc/84/00/64/558840064.db2.gz JXEMJLOOLURXCL-QAPCUYQASA-N 1 2 419.551 2.161 40 0 HEABLO CCC(CC)[N@@H+]1CCc2nc3cc(C4CCN(C(=O)COC)CC4)[nH]n3c(=O)c2C1 ZINC000019500292 558898554 /nfs/dbraw/zinc/89/85/54/558898554.db2.gz HKTAAWNOEJAKFI-UHFFFAOYSA-N 1 2 415.538 2.334 40 0 HEABLO CCC(CC)[N@H+]1CCc2nc3cc(C4CCN(C(=O)COC)CC4)[nH]n3c(=O)c2C1 ZINC000019500292 558898556 /nfs/dbraw/zinc/89/85/56/558898556.db2.gz HKTAAWNOEJAKFI-UHFFFAOYSA-N 1 2 415.538 2.334 40 0 HEABLO COc1ccccc1-c1nnc(CC(=O)N2CCCC[C@H]2C[NH+]2CCOCC2)o1 ZINC000019571890 558930319 /nfs/dbraw/zinc/93/03/19/558930319.db2.gz DZXLHONKFOBOKR-INIZCTEOSA-N 1 2 400.479 2.001 40 0 HEABLO Cc1ccc(S(=O)(=O)N2CCO[C@@H](c3n[nH]cc3-c3cc[nH+]c(N)c3)C2)cc1F ZINC000072391970 558971790 /nfs/dbraw/zinc/97/17/90/558971790.db2.gz OSZMFHNUDLBTDQ-QGZVFWFLSA-N 1 2 417.466 2.264 40 0 HEABLO Cc1sc2ncnc(N3CCC(C(=O)N[C@H](C)C[NH+]4CCOCC4)CC3)c2c1C ZINC000019716435 558978322 /nfs/dbraw/zinc/97/83/22/558978322.db2.gz KDHGTGQOPXHRLI-CQSZACIVSA-N 1 2 417.579 2.361 40 0 HEABLO CS(=O)(=O)CCN1C(=O)CC[C@]12CCC[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000585100138 559023838 /nfs/dbraw/zinc/02/38/38/559023838.db2.gz GQNMYFBHAUOTSR-IBGZPJMESA-N 1 2 400.491 2.357 40 0 HEABLO CS(=O)(=O)CCN1C(=O)CC[C@]12CCC[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000585100138 559023839 /nfs/dbraw/zinc/02/38/39/559023839.db2.gz GQNMYFBHAUOTSR-IBGZPJMESA-N 1 2 400.491 2.357 40 0 HEABLO CC(C)n1cc(C[N@@H+]2CCC[C@]3(CC(C(=O)NCc4cscn4)=NO3)C2)cn1 ZINC000585101122 559024669 /nfs/dbraw/zinc/02/46/69/559024669.db2.gz FYNCQASKKVXPEG-IBGZPJMESA-N 1 2 402.524 2.348 40 0 HEABLO CC(C)n1cc(C[N@H+]2CCC[C@]3(CC(C(=O)NCc4cscn4)=NO3)C2)cn1 ZINC000585101122 559024671 /nfs/dbraw/zinc/02/46/71/559024671.db2.gz FYNCQASKKVXPEG-IBGZPJMESA-N 1 2 402.524 2.348 40 0 HEABLO C[C@H]1C[C@@H]1C(=O)N1CCC2(CC1)C(=O)N(c1cnn(C)c1)CC[N@H+]2Cc1ccccc1 ZINC000096230355 559103005 /nfs/dbraw/zinc/10/30/05/559103005.db2.gz HNFAXQMBNFBNQK-RXVVDRJESA-N 1 2 421.545 2.286 40 0 HEABLO C[C@H]1C[C@@H]1C(=O)N1CCC2(CC1)C(=O)N(c1cnn(C)c1)CC[N@@H+]2Cc1ccccc1 ZINC000096230355 559103006 /nfs/dbraw/zinc/10/30/06/559103006.db2.gz HNFAXQMBNFBNQK-RXVVDRJESA-N 1 2 421.545 2.286 40 0 HEABLO Cc1ccc(C(=O)N2CCc3[nH+]c(N4CCOCC4)nc(N(C)C)c3CC2)cc1C ZINC000096254875 559105854 /nfs/dbraw/zinc/10/58/54/559105854.db2.gz KYFWJNDRFBLNON-UHFFFAOYSA-N 1 2 409.534 2.237 40 0 HEABLO CCC(CC)C(=O)Nc1ccc([C@H]2OCC(=O)N(Cc3[nH+]ccn3C)[C@@H]2CO)cc1 ZINC000072321482 560076458 /nfs/dbraw/zinc/07/64/58/560076458.db2.gz SBVIXKQYZIYFJS-WIYYLYMNSA-N 1 2 414.506 2.256 40 0 biogenic,in-vitro HEABLO CCOC(=O)Cn1nnnc1C[N@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000000925859 560556869 /nfs/dbraw/zinc/55/68/69/560556869.db2.gz FWZNVTJCJDCGEL-UHFFFAOYSA-N 1 2 424.505 2.331 40 0 HEABLO CCOC(=O)Cn1nnnc1C[N@@H+](Cc1cc2cc(C)ccc2[nH]c1=O)C1CCCC1 ZINC000000925859 560556871 /nfs/dbraw/zinc/55/68/71/560556871.db2.gz FWZNVTJCJDCGEL-UHFFFAOYSA-N 1 2 424.505 2.331 40 0 HEABLO COc1ccc(S(=O)(=O)N2CC[C@H](c3ncncc3-c3cc[nH+]c(N)c3)C2)cc1 ZINC000257214786 568780369 /nfs/dbraw/zinc/78/03/69/568780369.db2.gz CNKYOYHSNQWAII-HNNXBMFYSA-N 1 2 411.487 2.308 40 0 HEABLO Cc1nc(C)c(S(=O)(=O)N2CC[C@H](c3ncncc3-c3cc[nH+]c(N)c3)C2)s1 ZINC000257335833 568814815 /nfs/dbraw/zinc/81/48/15/568814815.db2.gz YMBIUAXWKVJEER-AWEZNQCLSA-N 1 2 416.532 2.372 40 0 HEABLO CC(C)n1cc(C[NH+]2CCN(c3nccn4c(-c5cnn(C)c5)cnc34)CC2)cn1 ZINC000306145147 568906360 /nfs/dbraw/zinc/90/63/60/568906360.db2.gz ZZJDWQBGFCQEBS-UHFFFAOYSA-N 1 2 405.510 2.229 40 0 HEABLO C[C@H](CO)Nc1nc(NC[C@@H]2CCCO2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329014758 568972504 /nfs/dbraw/zinc/97/25/04/568972504.db2.gz MXUDDQWBVBILKG-DOMZBBRYSA-N 1 2 412.412 2.270 40 0 HEABLO OCCNc1nc(NCc2cccnc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329030655 568973640 /nfs/dbraw/zinc/97/36/40/568973640.db2.gz QELDAAVAHXDFKE-UHFFFAOYSA-N 1 2 405.380 2.297 40 0 HEABLO Cc1nnc(C)n1N1C[NH+]=C2N[C@H]([C@@H]3CC=CCC3)n3c4ccccc4nc3N2C1 ZINC000226313395 569285004 /nfs/dbraw/zinc/28/50/04/569285004.db2.gz HKWAVFZWXZLTSN-APWZRJJASA-N 1 2 403.494 2.432 40 0 HEABLO Cc1nn2c(nccc2[C@@H]2CCN(C(=O)c3ccccc3)C2)c1C[NH+]1CCOCC1 ZINC000019707981 569348046 /nfs/dbraw/zinc/34/80/46/569348046.db2.gz HVIXSHQSLNONMA-LJQANCHMSA-N 1 2 405.502 2.500 40 0 HEABLO COc1cc(CNC(=O)c2ccc(C[NH+]3CCOCC3)cc2)cc(OC)c1OC ZINC000044917657 522434478 /nfs/dbraw/zinc/43/44/78/522434478.db2.gz GXDYWZRCOKGZRL-UHFFFAOYSA-N 1 2 400.475 2.475 40 0 HEABLO CCn1c(C)[nH+]c2cc(NC(=O)Cn3cccc(C(=O)NCC4CC4)c3=O)ccc21 ZINC000019750440 558270580 /nfs/dbraw/zinc/27/05/80/558270580.db2.gz NXFZQJIHFDWKQX-UHFFFAOYSA-N 1 2 407.474 2.305 40 0 HEABLO Nc1nc(N2CCCCC2)[nH+]c2c1[C@@H](C(=O)Nc1ccc(F)c(F)c1)CC(=O)N2 ZINC000019974076 558317056 /nfs/dbraw/zinc/31/70/56/558317056.db2.gz IDUDMUFZMKCBFX-NSHDSACASA-N 1 2 402.405 2.392 40 0 HEABLO Cc1ccc(S(=O)(=O)Nc2cccc(C(=O)NCC[NH+]3CCOCC3)c2C)cc1 ZINC000022874370 558518454 /nfs/dbraw/zinc/51/84/54/558518454.db2.gz JBOIZFHIYFOZAA-UHFFFAOYSA-N 1 2 417.531 2.166 40 0 HEABLO CN(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)S(=O)(=O)c1ccccc1 ZINC000016187600 558776383 /nfs/dbraw/zinc/77/63/83/558776383.db2.gz PXZXZTAZKSOIQO-DHZHZOJOSA-N 1 2 413.543 2.165 40 0 HEABLO Cc1[nH]c2ccccc2c1[C@@H](O)C[NH+]1CCN(S(=O)(=O)N2CCC(C)CC2)CC1 ZINC000036741316 558802329 /nfs/dbraw/zinc/80/23/29/558802329.db2.gz OPYXGURZKOLAPJ-FQEVSTJZSA-N 1 2 420.579 2.104 40 0 HEABLO Cc1cc(S(=O)(=O)N2CC[NH+](C)CC2)c(Br)cc1Br ZINC000054362990 558867776 /nfs/dbraw/zinc/86/77/76/558867776.db2.gz KHDKHMMGXLKWGY-UHFFFAOYSA-N 1 2 412.147 2.456 40 0 HEABLO CCOc1ncc(C2(O)CC[NH+](Cc3cnc(SC)nc3)CC2)c(OCC)n1 ZINC000019531767 558912042 /nfs/dbraw/zinc/91/20/42/558912042.db2.gz BZYGSTMHNBQJPA-UHFFFAOYSA-N 1 2 405.524 2.270 40 0 HEABLO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2coc4ccccc4c2=O)C3)C[C@@H](C)O1 ZINC000072335580 558936659 /nfs/dbraw/zinc/93/66/59/558936659.db2.gz QWDKNMLYYNCKCZ-HUUCEWRRSA-N 1 2 422.485 2.048 40 0 HEABLO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2coc4ccccc4c2=O)C3)C[C@@H](C)O1 ZINC000072335580 558936661 /nfs/dbraw/zinc/93/66/61/558936661.db2.gz QWDKNMLYYNCKCZ-HUUCEWRRSA-N 1 2 422.485 2.048 40 0 HEABLO COc1cc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C2)ccc1O ZINC000072347235 558943910 /nfs/dbraw/zinc/94/39/10/558943910.db2.gz GDYQIXZJHTUWHC-OKILXGFUSA-N 1 2 400.479 2.068 40 0 HEABLO COc1cc(C[N@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C2)ccc1O ZINC000072347235 558943911 /nfs/dbraw/zinc/94/39/11/558943911.db2.gz GDYQIXZJHTUWHC-OKILXGFUSA-N 1 2 400.479 2.068 40 0 HEABLO Cc1nnnn1-c1cccc(C(=O)NC[C@@H](c2ccc(C)cc2)[NH+]2CCOCC2)c1 ZINC000019662358 558953396 /nfs/dbraw/zinc/95/33/96/558953396.db2.gz SSMHOZWYEFILID-NRFANRHFSA-N 1 2 406.490 2.082 40 0 HEABLO COCCN1CC=CC[C@H](C2CC[NH+](CC(=O)Nc3ccnn3C(C)C)CC2)C1=O ZINC000019698521 558966224 /nfs/dbraw/zinc/96/62/24/558966224.db2.gz YNFDEPZPRNMIGB-LJQANCHMSA-N 1 2 417.554 2.166 40 0 HEABLO Cc1noc(C)c1C(=O)N1CCC[C@@H](c2ccc(C(=O)N3CC[NH+](C)CC3)cn2)C1 ZINC000019705605 558967955 /nfs/dbraw/zinc/96/79/55/558967955.db2.gz LLJHLDBBIBHEFR-GOSISDBHSA-N 1 2 411.506 2.094 40 0 HEABLO Cc1ccc([C@@H](CNC(=O)c2cnc3c(C)cccn3c2=O)[NH+]2CCOCC2)cc1 ZINC000019714659 558974773 /nfs/dbraw/zinc/97/47/73/558974773.db2.gz VPSWHVYJKBNMRM-HXUWFJFHSA-N 1 2 406.486 2.115 40 0 HEABLO Cn1nc(C(=O)N2CCC[C@]3(C2)COCC[N@H+](Cc2cc[nH]n2)C3)c2ccccc21 ZINC000096076405 559094575 /nfs/dbraw/zinc/09/45/75/559094575.db2.gz GXLWKGABSCYHQY-QFIPXVFZSA-N 1 2 408.506 2.051 40 0 HEABLO Cn1nc(C(=O)N2CCC[C@]3(C2)COCC[N@@H+](Cc2cc[nH]n2)C3)c2ccccc21 ZINC000096076405 559094576 /nfs/dbraw/zinc/09/45/76/559094576.db2.gz GXLWKGABSCYHQY-QFIPXVFZSA-N 1 2 408.506 2.051 40 0 HEABLO Cc1ccc(CNC(=O)c2cn(-c3[nH+]c(CN4CCOCC4)c4ccccn43)cn2)o1 ZINC000096267064 559107889 /nfs/dbraw/zinc/10/78/89/559107889.db2.gz BZRKHXGUFDDENC-UHFFFAOYSA-N 1 2 420.473 2.184 40 0 HEABLO C[C@]1(COc2ccccc2)C[C@@H]2CN(C(=O)/C=C/C[NH+]3CCOCC3)CC[C@@H]2O1 ZINC000585290916 559123561 /nfs/dbraw/zinc/12/35/61/559123561.db2.gz ITHHJIVBPAQWGX-CRWCTYQXSA-N 1 2 400.519 2.350 40 0 HEABLO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@@H](c1ccccc1C)[NH2+][C@@]2(Cc1ccc(O)cc1)C(=O)OC ZINC000100420828 559135010 /nfs/dbraw/zinc/13/50/10/559135010.db2.gz CSISWKHZIPHEHU-PWSZPPJVSA-N 1 2 422.481 2.121 40 0 HEABLO CS(=O)(=O)Nc1cc(-c2noc([C@@H]3CCC[N@@H+]3Cc3ccccc3F)n2)ccn1 ZINC000035425561 560081004 /nfs/dbraw/zinc/08/10/04/560081004.db2.gz WKUVJVSWUVPJEF-INIZCTEOSA-N 1 2 417.466 2.979 40 0 biogenic,in-vitro HEABLO CS(=O)(=O)Nc1cc(-c2noc([C@@H]3CCC[N@H+]3Cc3ccccc3F)n2)ccn1 ZINC000035425561 560081006 /nfs/dbraw/zinc/08/10/06/560081006.db2.gz WKUVJVSWUVPJEF-INIZCTEOSA-N 1 2 417.466 2.979 40 0 biogenic,in-vitro HEABLO CCOC(=O)COc1ccc(S(=O)(=O)N2CC[NH+](Cc3ccccc3)CC2)cc1 ZINC000409113146 560678151 /nfs/dbraw/zinc/67/81/51/560678151.db2.gz GXDWDUQVSALULY-UHFFFAOYSA-N 1 2 418.515 2.135 40 0 HEABLO CC[C@]1(C(=O)OC)[NH2+][C@@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 ZINC000019500751 560873691 /nfs/dbraw/zinc/87/36/91/560873691.db2.gz PMBKQMSRWLMIHT-YWNPBTLJSA-N 1 2 408.454 2.473 40 0 HEABLO O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000005307714 568443176 /nfs/dbraw/zinc/44/31/76/568443176.db2.gz AAKGTZXZVGGWGH-QYRPDUKASA-N 1 2 418.449 2.293 40 0 HEABLO O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000005307714 568443177 /nfs/dbraw/zinc/44/31/77/568443177.db2.gz AAKGTZXZVGGWGH-QYRPDUKASA-N 1 2 418.449 2.293 40 0 HEABLO C[C@@H]1CN(c2ncc3c(n2)[C@@]2(CC[N@H+](Cc4nccs4)C2)COC3)C[C@@H](C)O1 ZINC000253602441 568754966 /nfs/dbraw/zinc/75/49/66/568754966.db2.gz BMXZIRGMECJYSX-STXHMFSFSA-N 1 2 401.536 2.221 40 0 HEABLO C[C@@H]1CN(c2ncc3c(n2)[C@@]2(CC[N@@H+](Cc4nccs4)C2)COC3)C[C@@H](C)O1 ZINC000253602441 568754968 /nfs/dbraw/zinc/75/49/68/568754968.db2.gz BMXZIRGMECJYSX-STXHMFSFSA-N 1 2 401.536 2.221 40 0 HEABLO CNc1nc([C@H]2CCN(S(=O)(=O)c3ccc(C)c(C)c3)C2)nc2c1C[N@H+](C)CC2 ZINC000257244950 568788957 /nfs/dbraw/zinc/78/89/57/568788957.db2.gz INLGVKAOBQLLAM-INIZCTEOSA-N 1 2 415.563 2.301 40 0 HEABLO CNc1nc([C@H]2CCN(S(=O)(=O)c3ccc(C)c(C)c3)C2)nc2c1C[N@@H+](C)CC2 ZINC000257244950 568788958 /nfs/dbraw/zinc/78/89/58/568788958.db2.gz INLGVKAOBQLLAM-INIZCTEOSA-N 1 2 415.563 2.301 40 0 HEABLO CO[C@@H]1CC[N@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@@]12CCCO2 ZINC000257263183 568793688 /nfs/dbraw/zinc/79/36/88/568793688.db2.gz LOTQOUGSBSQGTO-XLIONFOSSA-N 1 2 418.519 2.463 40 0 HEABLO CO[C@@H]1CC[N@@H+](CC(=O)Nc2nc3ccc(NC(C)=O)cc3s2)C[C@@]12CCCO2 ZINC000257263183 568793689 /nfs/dbraw/zinc/79/36/89/568793689.db2.gz LOTQOUGSBSQGTO-XLIONFOSSA-N 1 2 418.519 2.463 40 0 HEABLO O=C(N1CC[NH+](CCO)CC1)C1(Cc2ccc(-c3cccnc3)cc2)CCOCC1 ZINC000257287629 568800938 /nfs/dbraw/zinc/80/09/38/568800938.db2.gz PQUSQNMROXRULA-UHFFFAOYSA-N 1 2 409.530 2.224 40 0 HEABLO O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1ccccc1Cl)C(Cl)(Cl)Cl ZINC000575421065 569025769 /nfs/dbraw/zinc/02/57/69/569025769.db2.gz MUOBQWGFPQIWDU-WDEREUQCSA-N 1 2 420.145 2.082 40 0 HEABLO O=C(N[C@@H]1CS(=O)(=O)C[C@@H]1[NH2+]Cc1cccc(Cl)c1)C(Cl)(Cl)Cl ZINC000575420705 569026075 /nfs/dbraw/zinc/02/60/75/569026075.db2.gz JHLNUBKQIQZOHT-WDEREUQCSA-N 1 2 420.145 2.082 40 0 HEABLO CCN1C(=O)[C@@H]2[C@H](c3ccccc3C)[NH2+][C@](Cc3ccc(O)cc3)(C(=O)OC)[C@H]2C1=O ZINC000245229665 569313772 /nfs/dbraw/zinc/31/37/72/569313772.db2.gz CSISWKHZIPHEHU-VKDGWMQASA-N 1 2 422.481 2.121 40 0 HEABLO CCOc1cc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@H](C)O[C@@H](C)C4)nc3C2)ccc1O ZINC000012184610 569344604 /nfs/dbraw/zinc/34/46/04/569344604.db2.gz HWZHXFBQSUHBAY-GJZGRUSLSA-N 1 2 414.506 2.046 40 0 HEABLO CCOc1cc(C[N@H+]2CCc3c(=O)[nH]c(N4C[C@H](C)O[C@@H](C)C4)nc3C2)ccc1O ZINC000012184610 569344605 /nfs/dbraw/zinc/34/46/05/569344605.db2.gz HWZHXFBQSUHBAY-GJZGRUSLSA-N 1 2 414.506 2.046 40 0 HEABLO COCCc1ncc(C[N@@H+]2CCO[C@@]3(C2)CC=CCN(Cc2ccccc2)C3=O)cn1 ZINC000019704398 569347648 /nfs/dbraw/zinc/34/76/48/569347648.db2.gz GUMLWDAPYDZVMG-XMMPIXPASA-N 1 2 422.529 2.225 40 0 HEABLO COCCc1ncc(C[N@H+]2CCO[C@@]3(C2)CC=CCN(Cc2ccccc2)C3=O)cn1 ZINC000019704398 569347649 /nfs/dbraw/zinc/34/76/49/569347649.db2.gz GUMLWDAPYDZVMG-XMMPIXPASA-N 1 2 422.529 2.225 40 0 HEABLO Cc1cc(C)c(S(=O)(=O)N2CCC[C@@H](C(=O)NCCCn3cc[nH+]c3)C2)c(C)c1 ZINC000408596991 557516497 /nfs/dbraw/zinc/51/64/97/557516497.db2.gz VMKHEFBYRNNNFS-LJQANCHMSA-N 1 2 418.563 2.416 40 0 HEABLO CS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)c1cccc(F)c1 ZINC000020462138 558373489 /nfs/dbraw/zinc/37/34/89/558373489.db2.gz SSLBKKYANFGOCK-UHFFFAOYSA-N 1 2 402.451 2.094 40 0 HEABLO C[NH+]1CCN(C(=O)c2cnn(-c3ccccc3)c2NC(=O)Cc2ccccc2)CC1 ZINC000020470086 558374106 /nfs/dbraw/zinc/37/41/06/558374106.db2.gz HSTVRTNVIHHHNS-UHFFFAOYSA-N 1 2 403.486 2.441 40 0 HEABLO Cc1ccc(S(=O)(=O)Nc2cc(C(=O)NCC[NH+]3CCOCC3)ccc2C)cc1 ZINC000022913450 558520585 /nfs/dbraw/zinc/52/05/85/558520585.db2.gz IOJOAQVMKAJHMY-UHFFFAOYSA-N 1 2 417.531 2.166 40 0 HEABLO FC(F)(F)c1nc2c(nnn2Cc2ccccc2)c(NCC[NH+]2CCOCC2)n1 ZINC000026417304 558660598 /nfs/dbraw/zinc/66/05/98/558660598.db2.gz SFUDSVWKSYJGMZ-UHFFFAOYSA-N 1 2 407.400 2.033 40 0 HEABLO CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1ccc(F)cc1 ZINC000030755817 558737157 /nfs/dbraw/zinc/73/71/57/558737157.db2.gz QJRXVTMBHWUVTA-UHFFFAOYSA-N 1 2 402.451 2.094 40 0 HEABLO Cc1cc2n(n1)[C@@H](C(F)F)C[C@@H](C1CCN(C(=O)[C@@H](C)[NH+]3CCOCC3)CC1)N2 ZINC000019128377 558845021 /nfs/dbraw/zinc/84/50/21/558845021.db2.gz NAEMMMJBOLFVCK-HYVNUMGLSA-N 1 2 411.497 2.141 40 0 HEABLO C[C@H](CNC(=O)c1cc2n(n1)[C@@H](C(F)(F)F)C[C@@H](C1CC1)N2)[NH+]1CCOCC1 ZINC000019456504 558892155 /nfs/dbraw/zinc/89/21/55/558892155.db2.gz QGRSNKLOAPEECF-OSAQELSMSA-N 1 2 401.433 2.031 40 0 HEABLO O=C(C[N@@H+]1CCC[C@H](c2cc(C(=O)NC3CCCC3)[nH]n2)C1)Nc1nccs1 ZINC000072380606 558968569 /nfs/dbraw/zinc/96/85/69/558968569.db2.gz IDHBTVIWPZBLAB-ZDUSSCGKSA-N 1 2 402.524 2.357 40 0 HEABLO O=C(C[N@H+]1CCC[C@H](c2cc(C(=O)NC3CCCC3)[nH]n2)C1)Nc1nccs1 ZINC000072380606 558968572 /nfs/dbraw/zinc/96/85/72/558968572.db2.gz IDHBTVIWPZBLAB-ZDUSSCGKSA-N 1 2 402.524 2.357 40 0 HEABLO COC1(C)CCN(C(=O)[C@@H]2C[C@@]3(CO2)C[N@H+](Cc2sc(C)nc2C)CCO3)CC1 ZINC000585102183 559025663 /nfs/dbraw/zinc/02/56/63/559025663.db2.gz KMFXHUNYGWEOJT-UWJYYQICSA-N 1 2 423.579 2.147 40 0 HEABLO COC1(C)CCN(C(=O)[C@@H]2C[C@@]3(CO2)C[N@@H+](Cc2sc(C)nc2C)CCO3)CC1 ZINC000585102183 559025664 /nfs/dbraw/zinc/02/56/64/559025664.db2.gz KMFXHUNYGWEOJT-UWJYYQICSA-N 1 2 423.579 2.147 40 0 HEABLO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCCCC3)cc2c1 ZINC000000893121 560543110 /nfs/dbraw/zinc/54/31/10/560543110.db2.gz RFWQSKBMTSQZQE-FXAWDEMLSA-N 1 2 424.505 2.278 40 0 HEABLO Cc1ccc2cc([C@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCCC3)c(=O)[nH]c2c1C ZINC000000889750 560542106 /nfs/dbraw/zinc/54/21/06/560542106.db2.gz XNYAVFVIOUSCIH-YLJYHZDGSA-N 1 2 408.506 2.496 40 0 HEABLO O=C(c1ccc(Cl)cc1)N1C[C@@H]2COCCN2C2(C[NH+](Cc3cccnc3)C2)C1 ZINC000604381777 568489293 /nfs/dbraw/zinc/48/92/93/568489293.db2.gz NYJNYELRKAOCDV-HXUWFJFHSA-N 1 2 412.921 2.146 40 0 biogenic,in-vitro HEABLO Cc1ccc2cc([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCC(O)CC3)c(=O)[nH]c2c1C ZINC000057608406 568494077 /nfs/dbraw/zinc/49/40/77/568494077.db2.gz DRTOAKUNGFRNDP-IBGZPJMESA-N 1 2 410.522 2.433 40 0 HEABLO COC(=O)c1ccc(N2CC[NH+](C)CC2)c(S(=O)(=O)Nc2ccc(OC)cc2)c1 ZINC000223419979 568548395 /nfs/dbraw/zinc/54/83/95/568548395.db2.gz UOKJXEGKXPUGPE-UHFFFAOYSA-N 1 2 419.503 2.034 40 0 HEABLO COC(=O)c1cc(S(=O)(=O)NCc2ccccc2C[NH+]2CCOCC2)ccc1C ZINC000223859764 568561197 /nfs/dbraw/zinc/56/11/97/568561197.db2.gz NPFUWHFERGLTKD-UHFFFAOYSA-N 1 2 418.515 2.092 40 0 HEABLO COc1cc(C[NH+]2CCN(C(=S)NCc3ccco3)CC2)cc(OC)c1OC ZINC000225224549 568624515 /nfs/dbraw/zinc/62/45/15/568624515.db2.gz IGNOXWZMKUUZSQ-UHFFFAOYSA-N 1 2 405.520 2.498 40 0 HEABLO Cc1ccc(NC(=O)Cc2ccccc2F)cc1S(=O)(=O)N1CC[NH+](C)CC1 ZINC000225450369 568638953 /nfs/dbraw/zinc/63/89/53/568638953.db2.gz FJZXKOKRTFZMPJ-UHFFFAOYSA-N 1 2 405.495 2.251 40 0 HEABLO Cc1cc(N2CCC[C@](O)(CN(C)C(=O)CCc3nc4ccccc4[nH]3)C2)nc[nH+]1 ZINC000257286259 568800587 /nfs/dbraw/zinc/80/05/87/568800587.db2.gz PKXSDGAPWFGWIC-QFIPXVFZSA-N 1 2 408.506 2.084 40 0 HEABLO O=C(N[C@@H]1CCCN(c2cccc[nH+]2)C1)c1ccccc1OCCN1CCCC1=O ZINC000257318271 568809829 /nfs/dbraw/zinc/80/98/29/568809829.db2.gz VNERHGPWCSYEDW-GOSISDBHSA-N 1 2 408.502 2.482 40 0 HEABLO COc1ccc([C@H]2C[C@@H](NC(C)=O)CC3(CCOCC3)O2)cc1C[NH+]1CCOCC1 ZINC000257324843 568811823 /nfs/dbraw/zinc/81/18/23/568811823.db2.gz WQKSVRNTQGLUOM-IFMALSPDSA-N 1 2 418.534 2.433 40 0 HEABLO CCN1C(=O)[C@@H]2[C@H](c3ccccc3C)[NH2+][C@@](Cc3ccc(O)cc3)(C(=O)OC)[C@H]2C1=O ZINC000245229664 569313799 /nfs/dbraw/zinc/31/37/99/569313799.db2.gz CSISWKHZIPHEHU-CMCWBKRRSA-N 1 2 422.481 2.121 40 0 HEABLO COc1ccc(S(=O)(=O)NCCCn2cc[nH+]c2)cc1C(=O)N1CCCCCC1 ZINC000008016062 569338834 /nfs/dbraw/zinc/33/88/34/569338834.db2.gz JZPWHMLITWVYMH-UHFFFAOYSA-N 1 2 420.535 2.277 40 0 HEABLO Cc1nc(N2CCCCC2)cc(CC2CCN(S(=O)(=O)N3CCCC3)CC2)[nH+]1 ZINC000019758762 569348823 /nfs/dbraw/zinc/34/88/23/569348823.db2.gz SYTITCQAORLQCW-UHFFFAOYSA-N 1 2 407.584 2.370 40 0 HEABLO Cn1cc[nH+]c1[C@H](NC(=O)Cn1cccc(C(=O)Nc2ccc(F)cc2)c1=O)C1CC1 ZINC000019750660 558270535 /nfs/dbraw/zinc/27/05/35/558270535.db2.gz VXBPNDUPONVBAZ-LJQANCHMSA-N 1 2 423.448 2.241 40 0 HEABLO CS(=O)(=O)N(CC(=O)NCc1ccccc1-n1cc[nH+]c1)c1ccccc1F ZINC000020458748 558371552 /nfs/dbraw/zinc/37/15/52/558371552.db2.gz HJXQHUXFHDHXGG-UHFFFAOYSA-N 1 2 402.451 2.094 40 0 HEABLO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@H]1c1ccccc1OC ZINC000020801668 558415532 /nfs/dbraw/zinc/41/55/32/558415532.db2.gz QPNLSDOGXHTIRQ-UXHICEINSA-N 1 2 407.470 2.460 40 0 HEABLO COc1ccc(N(C)S(C)(=O)=O)cc1C(=O)N1CC[NH+](Cc2ccccc2)CC1 ZINC000013582940 558545573 /nfs/dbraw/zinc/54/55/73/558545573.db2.gz MONFWRDGQUSEKE-UHFFFAOYSA-N 1 2 417.531 2.049 40 0 HEABLO COc1ccc(CNC(=O)c2cccc(C[NH+]3CCOCC3)c2)c(OC)c1OC ZINC000030756070 558737140 /nfs/dbraw/zinc/73/71/40/558737140.db2.gz KVFLHJLEQXUBEI-UHFFFAOYSA-N 1 2 400.475 2.475 40 0 HEABLO O=C(COc1ccc(S(=O)(=O)Nc2ccccc2)cc1)NCCCn1cc[nH+]c1 ZINC000016490346 558794555 /nfs/dbraw/zinc/79/45/55/558794555.db2.gz IYPCEKGVSRXQKA-UHFFFAOYSA-N 1 2 414.487 2.269 40 0 HEABLO COc1ccc(C[N@@H+]2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)cc1OC ZINC000019019036 558837430 /nfs/dbraw/zinc/83/74/30/558837430.db2.gz YIBHHOMMNJKWNX-GOSISDBHSA-N 1 2 412.490 2.029 40 0 HEABLO COc1ccc(C[N@H+]2CCC[C@@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)cc1OC ZINC000019019036 558837432 /nfs/dbraw/zinc/83/74/32/558837432.db2.gz YIBHHOMMNJKWNX-GOSISDBHSA-N 1 2 412.490 2.029 40 0 HEABLO COc1ccccc1OCC(=O)N1CC[NH+](Cc2cc(-c3cccnc3)nn2C)CC1 ZINC000019289014 558861919 /nfs/dbraw/zinc/86/19/19/558861919.db2.gz WDZQCHSALIVZIY-UHFFFAOYSA-N 1 2 421.501 2.214 40 0 HEABLO CC(C)CN1C[C@@H](C(=O)N2CCN([C@H](c3[nH+]ccn3C)c3ccccc3)CC2)CC1=O ZINC000019447104 558886484 /nfs/dbraw/zinc/88/64/84/558886484.db2.gz KNNPJBRAHLNWAM-UNMCSNQZSA-N 1 2 423.561 2.158 40 0 HEABLO CC(C)Oc1cccc(C[N@@H+]2CCc3nc(N)c(C(=O)N4CCOCC4)cc3C2)c1 ZINC000019701176 558967504 /nfs/dbraw/zinc/96/75/04/558967504.db2.gz LVYCMYOEUQZPII-UHFFFAOYSA-N 1 2 410.518 2.482 40 0 HEABLO CC(C)Oc1cccc(C[N@H+]2CCc3nc(N)c(C(=O)N4CCOCC4)cc3C2)c1 ZINC000019701176 558967506 /nfs/dbraw/zinc/96/75/06/558967506.db2.gz LVYCMYOEUQZPII-UHFFFAOYSA-N 1 2 410.518 2.482 40 0 HEABLO O=C(Cc1cccc(F)c1F)N1CC[C@H]2O[C@@H](COCC[NH+]3CCOCC3)CC[C@H]21 ZINC000585108516 559030105 /nfs/dbraw/zinc/03/01/05/559030105.db2.gz ZQPBYTNSKVXFDN-MISYRCLQSA-N 1 2 424.488 2.005 40 0 HEABLO Cc1ccc(S(=O)(=O)N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)cc1 ZINC000096230229 559102817 /nfs/dbraw/zinc/10/28/17/559102817.db2.gz OROMEWSLWQRKPM-UHFFFAOYSA-N 1 2 413.543 2.150 40 0 HEABLO Cc1ccc(S(=O)(=O)N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)cc1 ZINC000096230229 559102819 /nfs/dbraw/zinc/10/28/19/559102819.db2.gz OROMEWSLWQRKPM-UHFFFAOYSA-N 1 2 413.543 2.150 40 0 HEABLO COc1ccc([C@H](C)NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000113959025 559183565 /nfs/dbraw/zinc/18/35/65/559183565.db2.gz ZTGQNXIHPCQDRM-INIZCTEOSA-N 1 2 417.531 2.122 40 0 HEABLO O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2CCC[N@@H+]21 ZINC000138737440 559287256 /nfs/dbraw/zinc/28/72/56/559287256.db2.gz AAKGTZXZVGGWGH-UMSONDCASA-N 1 2 418.449 2.293 40 0 HEABLO O=C(c1ccccc1)[C@H]1[C@@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@H]2[C@H]2CCC[N@H+]21 ZINC000138737440 559287259 /nfs/dbraw/zinc/28/72/59/559287259.db2.gz AAKGTZXZVGGWGH-UMSONDCASA-N 1 2 418.449 2.293 40 0 HEABLO COc1cc2cc([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCCC3)c(=O)[nH]c2cc1OC ZINC000001222815 560571954 /nfs/dbraw/zinc/57/19/54/560571954.db2.gz HZIKSNXQJPNOFN-SFHVURJKSA-N 1 2 412.494 2.472 40 0 HEABLO O=C(C[NH+]1CCC(NC(=O)c2ccc(F)cc2)CC1)Nc1ccc2c(c1)OCCO2 ZINC000001345944 560576376 /nfs/dbraw/zinc/57/63/76/560576376.db2.gz OQTHKMRLQNSTKZ-UHFFFAOYSA-N 1 2 413.449 2.430 40 0 HEABLO CCOc1ccc2[nH]c(=O)c([C@H](c3nnnn3CCOC)[NH+]3CCCCC3)cc2c1 ZINC000004537597 560607104 /nfs/dbraw/zinc/60/71/04/560607104.db2.gz UJUIIYYTMDENOF-LJQANCHMSA-N 1 2 412.494 2.135 40 0 HEABLO O=C(Oc1c(O)n(-c2cc[nH+]cc2)c(O)c1OC(=O)c1ccccc1)c1ccccc1 ZINC000409305628 560708904 /nfs/dbraw/zinc/70/89/04/560708904.db2.gz NFWRRDJVZUFUMR-KDURUIRLSA-N 1 2 416.389 2.406 40 0 HEABLO COc1ccc(C(=O)N/C(=C\c2ccco2)C(=O)NCCCn2cc[nH+]c2)cc1OC ZINC000222628961 568521433 /nfs/dbraw/zinc/52/14/33/568521433.db2.gz MRROKCHPTPYEPY-JXAWBTAJSA-N 1 2 424.457 2.471 40 0 HEABLO Cn1c2ccc(S(=O)(=O)NCc3ccc(-n4cc[nH+]c4)cc3)cc2sc1=O ZINC000225677702 568663431 /nfs/dbraw/zinc/66/34/31/568663431.db2.gz MWYXPGWPDSJADQ-UHFFFAOYSA-N 1 2 400.485 2.264 40 0 HEABLO FC(F)(F)c1cc(N2CCCCC2)nc(NC(=S)NCC[NH+]2CCOCC2)n1 ZINC000225905453 568684689 /nfs/dbraw/zinc/68/46/89/568684689.db2.gz MBMZKBPIQOVASE-UHFFFAOYSA-N 1 2 418.489 2.104 40 0 HEABLO CNc1nc([C@H]2CCN(C(=O)c3c(OC)cccc3OC)C2)nc2c1C[N@H+](C)CC2 ZINC000257214126 568780189 /nfs/dbraw/zinc/78/01/89/568780189.db2.gz CKQWJXYNTUYVNE-AWEZNQCLSA-N 1 2 411.506 2.153 40 0 HEABLO CNc1nc([C@H]2CCN(C(=O)c3c(OC)cccc3OC)C2)nc2c1C[N@@H+](C)CC2 ZINC000257214126 568780192 /nfs/dbraw/zinc/78/01/92/568780192.db2.gz CKQWJXYNTUYVNE-AWEZNQCLSA-N 1 2 411.506 2.153 40 0 HEABLO CNc1nc([C@H]2CCN(S(=O)(=O)c3ccc(F)c(C)c3)C2)nc2c1C[N@H+](C)CC2 ZINC000257221180 568782298 /nfs/dbraw/zinc/78/22/98/568782298.db2.gz DNVHDOFKANCWEP-AWEZNQCLSA-N 1 2 419.526 2.132 40 0 HEABLO CNc1nc([C@H]2CCN(S(=O)(=O)c3ccc(F)c(C)c3)C2)nc2c1C[N@@H+](C)CC2 ZINC000257221180 568782299 /nfs/dbraw/zinc/78/22/99/568782299.db2.gz DNVHDOFKANCWEP-AWEZNQCLSA-N 1 2 419.526 2.132 40 0 HEABLO CCCc1[nH+]c2ccccc2n1CC(=O)N1CC[C@H](O)[C@@H](NC(=O)C(C)C)CC1 ZINC000257338489 568815631 /nfs/dbraw/zinc/81/56/31/568815631.db2.gz YXQMOYGBWYPQJO-HKUYNNGSSA-N 1 2 400.523 2.113 40 0 HEABLO Cc1nc(COC[C@H]2CC[N@@H+](C)C3(CN(S(=O)(=O)C(F)(F)F)C3)C2)cs1 ZINC000306126016 568888598 /nfs/dbraw/zinc/88/85/98/568888598.db2.gz DJKKFSZEKXAUEO-LBPRGKRZSA-N 1 2 413.487 2.214 40 0 HEABLO Cc1nc(COC[C@H]2CC[N@H+](C)C3(CN(S(=O)(=O)C(F)(F)F)C3)C2)cs1 ZINC000306126016 568888599 /nfs/dbraw/zinc/88/85/99/568888599.db2.gz DJKKFSZEKXAUEO-LBPRGKRZSA-N 1 2 413.487 2.214 40 0 HEABLO CCCS(=O)(=O)N1C[C@@H](c2cn(C(C)C)c[nH+]2)[C@@]2(CCN(CC3CC3)C2=O)C1 ZINC000306132591 568894846 /nfs/dbraw/zinc/89/48/46/568894846.db2.gz LNAQIHUOQGTVAV-FXAWDEMLSA-N 1 2 408.568 2.232 40 0 HEABLO Cn1c[nH+]c([C@H]2CN(C(=O)c3ccco3)C[C@]23CCN(Cc2cccnc2)C3=O)c1 ZINC000306135323 568897310 /nfs/dbraw/zinc/89/73/10/568897310.db2.gz ONNPJWYJHCLOOH-VGOFRKELSA-N 1 2 405.458 2.067 40 0 HEABLO C[C@H](CO)Nc1nc(Nc2ccccc2I)cc(C2CC2)[nH+]1 ZINC000328981597 568971131 /nfs/dbraw/zinc/97/11/31/568971131.db2.gz GUPJFSGXTQFFPE-SNVBAGLBSA-N 1 2 410.259 2.339 40 0 HEABLO CC[C@]1(C(=O)OC)[NH2+][C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 ZINC000229922902 569287279 /nfs/dbraw/zinc/28/72/79/569287279.db2.gz PMBKQMSRWLMIHT-ZQAYVECASA-N 1 2 408.454 2.473 40 0 HEABLO CCN(CC)S(=O)(=O)N1CCC(c2ccc(C(=O)NC3CCCC3)c(N)[nH+]2)CC1 ZINC000019766823 569349080 /nfs/dbraw/zinc/34/90/80/569349080.db2.gz FIJLYOOGCXYIPN-UHFFFAOYSA-N 1 2 423.583 2.102 40 0 HEABLO Cc1cc(C)nc(Nc2nccnc2[C@H]2CCCN(C(=O)C=Cc3c[nH]c[nH+]3)C2)n1 ZINC000585290502 571306384 /nfs/dbraw/zinc/30/63/84/571306384.db2.gz BSSAINMJZBAAQX-JFDDCEBESA-N 1 2 404.478 2.770 40 0 HEABLO C[C@@H]1CCC[N@@H+](c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c(=O)c4c3)cc2)C1 ZINC000012117091 132354361 /nfs/dbraw/zinc/35/43/61/132354361.db2.gz KXYPVXJZQMBTRS-CYBMUJFWSA-N 1 2 414.487 2.254 40 0 HEABLO C[C@@H]1CCC[N@H+](c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c(=O)c4c3)cc2)C1 ZINC000012117091 132354363 /nfs/dbraw/zinc/35/43/63/132354363.db2.gz KXYPVXJZQMBTRS-CYBMUJFWSA-N 1 2 414.487 2.254 40 0 HEABLO CCOC(=O)N1CCN(c2nc(N(C)C)nc3c2C[N@H+](Cc2ccccc2)CC3)CC1 ZINC000012183318 132356065 /nfs/dbraw/zinc/35/60/65/132356065.db2.gz FZYOESRSRAZICG-UHFFFAOYSA-N 1 2 424.549 2.379 40 0 HEABLO CCOC(=O)N1CCN(c2nc(N(C)C)nc3c2C[N@@H+](Cc2ccccc2)CC3)CC1 ZINC000012183318 132356066 /nfs/dbraw/zinc/35/60/66/132356066.db2.gz FZYOESRSRAZICG-UHFFFAOYSA-N 1 2 424.549 2.379 40 0 HEABLO CCNC(=O)c1cc(S(=O)(=O)NCc2ccc(-n3cc[nH+]c3)cc2)ccc1OC ZINC000044947781 521747201 /nfs/dbraw/zinc/74/72/01/521747201.db2.gz QCAXHWZXJLZVAH-UHFFFAOYSA-N 1 2 414.487 2.109 40 0 HEABLO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@@H]1c1ccccc1OC ZINC000020801665 558415488 /nfs/dbraw/zinc/41/54/88/558415488.db2.gz QPNLSDOGXHTIRQ-VQTJNVASSA-N 1 2 407.470 2.460 40 0 HEABLO CCOC(=O)C1=C(O)NC(N2CCc3ccccc3C2)=[NH+][C@H]1c1ccccc1OC ZINC000020801671 558415594 /nfs/dbraw/zinc/41/55/94/558415594.db2.gz QPNLSDOGXHTIRQ-PMACEKPBSA-N 1 2 407.470 2.460 40 0 HEABLO CC(C)(C)[C@@H](Cn1cc[nH+]c1)NC(=O)c1cc(C2CC2)n([C@H]2CCS(=O)(=O)C2)n1 ZINC000019082232 558840003 /nfs/dbraw/zinc/84/00/03/558840003.db2.gz JXEMJLOOLURXCL-MAUKXSAKSA-N 1 2 419.551 2.161 40 0 HEABLO Cc1cc(N2CCN(C(=O)c3cc4ncc(CCO)cn4n3)CC2)[nH+]c2ccccc12 ZINC000019118976 558842579 /nfs/dbraw/zinc/84/25/79/558842579.db2.gz KHCGTTPUOBHGGA-UHFFFAOYSA-N 1 2 416.485 2.083 40 0 HEABLO COc1ccc(CC(=O)N2CC[NH+](Cc3cc(-c4cccnc4)nn3C)CC2)cc1 ZINC000019289020 558861888 /nfs/dbraw/zinc/86/18/88/558861888.db2.gz HFGBHVSCCNYNBP-UHFFFAOYSA-N 1 2 405.502 2.378 40 0 HEABLO CCCn1cc(S(=O)(=O)N[C@@H](c2[nH+]ccn2C)c2cccc(OC)c2)c(C)n1 ZINC000019526058 558907508 /nfs/dbraw/zinc/90/75/08/558907508.db2.gz IQXVVIOKOGNBHT-GOSISDBHSA-N 1 2 403.508 2.412 40 0 HEABLO COc1ccccc1-c1nnc(CC(=O)N2CCCC[C@@H]2C[NH+]2CCOCC2)o1 ZINC000019571887 558930282 /nfs/dbraw/zinc/93/02/82/558930282.db2.gz DZXLHONKFOBOKR-MRXNPFEDSA-N 1 2 400.479 2.001 40 0 HEABLO COCc1ccc(C(=O)N2CCO[C@@H](c3ncncc3-c3cc[nH+]c(N)c3)C2)cc1 ZINC000072370852 558957453 /nfs/dbraw/zinc/95/74/53/558957453.db2.gz LAENJMIRHRXXKE-LJQANCHMSA-N 1 2 405.458 2.481 40 0 HEABLO Cc1ccc(OCC[NH+]2CCOCC2)c(NC(=O)c2nc3ccccc3n(C)c2=O)c1 ZINC000019715025 558975554 /nfs/dbraw/zinc/97/55/54/558975554.db2.gz QLIOZIDMMWMFET-UHFFFAOYSA-N 1 2 422.485 2.205 40 0 HEABLO Cn1cc(-c2cnc(Nc3ccccc3)nc2)cc1C(=O)NCC[NH+]1CCOCC1 ZINC000096147594 559098573 /nfs/dbraw/zinc/09/85/73/559098573.db2.gz BVNURJPYFDDQHN-UHFFFAOYSA-N 1 2 406.490 2.288 40 0 HEABLO CN(C)c1nc(N2CCOCC2)[nH+]c2c1CCN(C(=O)c1ccc3[nH]ccc3c1)CC2 ZINC000096254898 559105830 /nfs/dbraw/zinc/10/58/30/559105830.db2.gz MZEUQHDKVXTTSN-UHFFFAOYSA-N 1 2 420.517 2.102 40 0 HEABLO O=C(NCC[NH+]1CCOCC1)[C@H]1C[C@]2(CO1)CN(Cc1ccccc1)c1ccccc12 ZINC000096262836 559106794 /nfs/dbraw/zinc/10/67/94/559106794.db2.gz UWKOVDBRPFCTPG-ILBGXUMGSA-N 1 2 421.541 2.182 40 0 HEABLO C[N@@H+]1CCn2c(-c3ccc(F)cc3)cnc2C12CCN(C(=O)N1CCOCC1)CC2 ZINC000096263348 559107095 /nfs/dbraw/zinc/10/70/95/559107095.db2.gz DCXAGKUYGFFVGX-UHFFFAOYSA-N 1 2 413.497 2.378 40 0 HEABLO C[N@H+]1CCn2c(-c3ccc(F)cc3)cnc2C12CCN(C(=O)N1CCOCC1)CC2 ZINC000096263348 559107097 /nfs/dbraw/zinc/10/70/97/559107097.db2.gz DCXAGKUYGFFVGX-UHFFFAOYSA-N 1 2 413.497 2.378 40 0 HEABLO C[C@]1(O)CC[N@H+](CC(=O)N2CC(=O)Nc3ccccc32)C[C@@H]1Oc1cccc(F)c1 ZINC000585263535 559112015 /nfs/dbraw/zinc/11/20/15/559112015.db2.gz IOHGVCKCZZOODY-UGKGYDQZSA-N 1 2 413.449 2.015 40 0 HEABLO C[C@]1(O)CC[N@@H+](CC(=O)N2CC(=O)Nc3ccccc32)C[C@@H]1Oc1cccc(F)c1 ZINC000585263535 559112017 /nfs/dbraw/zinc/11/20/17/559112017.db2.gz IOHGVCKCZZOODY-UGKGYDQZSA-N 1 2 413.449 2.015 40 0 HEABLO O=C(/C=C/C[NH+]1CCOCC1)N1CC[C@@]2(CCCO2)[C@@H](OCc2ccccc2)C1 ZINC000585290391 559122967 /nfs/dbraw/zinc/12/29/67/559122967.db2.gz BYOJRKNKVJOHSG-WFHCGPEKSA-N 1 2 400.519 2.242 40 0 HEABLO COc1ccccc1/C=C1/SC(=O)N(CC(=O)NCCCn2cc[nH+]c2)C1=O ZINC000033542402 559208830 /nfs/dbraw/zinc/20/88/30/559208830.db2.gz CHBNQJOODLFUPK-LFIBNONCSA-N 1 2 400.460 2.135 40 0 HEABLO COc1ccc(CN2CC3(C2)CN(CCc2ccccc2)C[C@@H]2C[C@@H](O)C[N@H+]23)cc1 ZINC000514289514 560032495 /nfs/dbraw/zinc/03/24/95/560032495.db2.gz MZPKXMPKFSUIOE-XZOQPEGZSA-N 1 2 407.558 2.243 40 0 biogenic,in-vitro HEABLO COc1ccc(CN2CC3(C2)CN(CCc2ccccc2)C[C@@H]2C[C@@H](O)C[N@@H+]23)cc1 ZINC000514289514 560032496 /nfs/dbraw/zinc/03/24/96/560032496.db2.gz MZPKXMPKFSUIOE-XZOQPEGZSA-N 1 2 407.558 2.243 40 0 biogenic,in-vitro HEABLO COc1ccc2[nH]c(=O)c([C@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCCCC3)cc2c1 ZINC000000893118 560543164 /nfs/dbraw/zinc/54/31/64/560543164.db2.gz RFWQSKBMTSQZQE-YLJYHZDGSA-N 1 2 424.505 2.278 40 0 HEABLO CCOc1ccc2[nH]c(=O)c([C@@H](c3nnnn3CCOC)[NH+]3CCCCC3)cc2c1 ZINC000004537596 560608327 /nfs/dbraw/zinc/60/83/27/560608327.db2.gz UJUIIYYTMDENOF-IBGZPJMESA-N 1 2 412.494 2.135 40 0 HEABLO COc1ccc([C@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000004873349 560614294 /nfs/dbraw/zinc/61/42/94/560614294.db2.gz CIHAAJUJGXRDOC-HXUWFJFHSA-N 1 2 406.490 2.017 40 0 HEABLO COc1ccc(S(=O)(=O)NCCCn2cc[nH+]c2)cc1C(=O)N1CCC(C)CC1 ZINC000014398334 560841801 /nfs/dbraw/zinc/84/18/01/560841801.db2.gz XGKOWKYOQAZCPK-UHFFFAOYSA-N 1 2 420.535 2.132 40 0 HEABLO CCn1cc(Br)c(C(=O)N2CC[NH+](Cc3cnn(CC)c3C)CC2)n1 ZINC000022418901 560890956 /nfs/dbraw/zinc/89/09/56/560890956.db2.gz BNKJFVVIFOPOPT-UHFFFAOYSA-N 1 2 409.332 2.148 40 0 HEABLO CN1C(=O)[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)[C@@H]2C[C@@]1(C)Oc1ccccc12 ZINC000023140162 568509167 /nfs/dbraw/zinc/50/91/67/568509167.db2.gz RZTXNSAWZSJWCV-DHJUGAMNSA-N 1 2 406.486 2.101 40 0 HEABLO CS(=O)(=O)N(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)Cc1ccccc1F ZINC000223223574 568541449 /nfs/dbraw/zinc/54/14/49/568541449.db2.gz BWFQGTZMOVIPES-UHFFFAOYSA-N 1 2 416.478 2.089 40 0 HEABLO CCc1cc(S(=O)(=O)Nc2ccc(C(=O)N3CC[NH+](C)CC3)cc2)ccc1OC ZINC000223688676 568556340 /nfs/dbraw/zinc/55/63/40/568556340.db2.gz HBTLNEKIRDKFSC-UHFFFAOYSA-N 1 2 417.531 2.446 40 0 HEABLO CN(CC(=O)NCc1ccc(-n2cc[nH+]c2)cc1)S(=O)(=O)c1ccc(Cl)cc1 ZINC000225108309 568615016 /nfs/dbraw/zinc/61/50/16/568615016.db2.gz PLCJCUDTHHPDCA-UHFFFAOYSA-N 1 2 418.906 2.463 40 0 HEABLO COc1ccccc1[C@H](c1nnnn1Cc1ccccc1)[NH+]1CCC(C(N)=O)CC1 ZINC000095232851 568719697 /nfs/dbraw/zinc/71/96/97/568719697.db2.gz BTBMIAIDNZKSDO-HXUWFJFHSA-N 1 2 406.490 2.017 40 0 HEABLO Cc1ccc2[nH]c(C(=O)[O-])c(C[N@@H+]3CCC[C@]4(Cc5c([nH+]c(N)nc5N)O4)CC3)c2c1 ZINC000257302861 568805173 /nfs/dbraw/zinc/80/51/73/568805173.db2.gz SESKNQRIMDCZLY-JOCHJYFZSA-N 1 2 422.489 2.489 40 0 HEABLO Cc1ccc2[nH]c(C(=O)[O-])c(C[N@H+]3CCC[C@]4(Cc5c([nH+]c(N)nc5N)O4)CC3)c2c1 ZINC000257302861 568805174 /nfs/dbraw/zinc/80/51/74/568805174.db2.gz SESKNQRIMDCZLY-JOCHJYFZSA-N 1 2 422.489 2.489 40 0 HEABLO Cc1[nH+]c2cc(C)c(C)cc2n1CC(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 ZINC000257330008 568812980 /nfs/dbraw/zinc/81/29/80/568812980.db2.gz XMJWYLVHQZGYKX-LAUBAEHRSA-N 1 2 418.501 2.066 40 0 HEABLO c1ccc(Nc2ncnc3c2nnn3C[C@@H]2C[N@H+](Cc3ccccn3)CCO2)cc1 ZINC000306126547 568889399 /nfs/dbraw/zinc/88/93/99/568889399.db2.gz DYWCMOTXXVOHTC-SFHVURJKSA-N 1 2 402.462 2.261 40 0 HEABLO c1ccc(Nc2ncnc3c2nnn3C[C@@H]2C[N@@H+](Cc3ccccn3)CCO2)cc1 ZINC000306126547 568889400 /nfs/dbraw/zinc/88/94/00/568889400.db2.gz DYWCMOTXXVOHTC-SFHVURJKSA-N 1 2 402.462 2.261 40 0 HEABLO CC[C@]1(C(=O)OC)[NH2+][C@H](c2ccc(O)cc2)[C@@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@H]21 ZINC000245230331 569313850 /nfs/dbraw/zinc/31/38/50/569313850.db2.gz PMBKQMSRWLMIHT-KCESLBEFSA-N 1 2 408.454 2.473 40 0 HEABLO CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(C(=O)N3CCOCC3)CC[N@@H+]21 ZINC000253396107 291203531 /nfs/dbraw/zinc/20/35/31/291203531.db2.gz DBMWHIYOIRBTNJ-SFHVURJKSA-N 1 2 420.941 2.013 40 0 biogenic,in-vitro HEABLO CC1(C)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2CN(C(=O)N3CCOCC3)CC[N@H+]21 ZINC000253396107 291203534 /nfs/dbraw/zinc/20/35/34/291203534.db2.gz DBMWHIYOIRBTNJ-SFHVURJKSA-N 1 2 420.941 2.013 40 0 biogenic,in-vitro HEABLO C[C@@H](NS(=O)(=O)c1cc(Cl)ccc1Cl)C(=O)NCCCn1cc[nH+]c1 ZINC000408591110 557503175 /nfs/dbraw/zinc/50/31/75/557503175.db2.gz IWCKHRVIQOWRLS-LLVKDONJSA-N 1 2 405.307 2.063 40 0 HEABLO CN([C@@H]1CCC[N@H+](CC(=O)Nc2nccs2)CC1)S(=O)(=O)Cc1ccccc1 ZINC000019749783 558269705 /nfs/dbraw/zinc/26/97/05/558269705.db2.gz VXKLMRFTOHBEAQ-QGZVFWFLSA-N 1 2 422.576 2.398 40 0 HEABLO CN([C@@H]1CCC[N@@H+](CC(=O)Nc2nccs2)CC1)S(=O)(=O)Cc1ccccc1 ZINC000019749783 558269709 /nfs/dbraw/zinc/26/97/09/558269709.db2.gz VXKLMRFTOHBEAQ-QGZVFWFLSA-N 1 2 422.576 2.398 40 0 HEABLO CCn1cc(C[N@@H+]2CCO[C@H](c3cc(C(=O)NCCOC)c4ccccc4n3)C2)cn1 ZINC000019762905 558277410 /nfs/dbraw/zinc/27/74/10/558277410.db2.gz RRCSSIWEYMHRFD-QFIPXVFZSA-N 1 2 423.517 2.401 40 0 HEABLO CCn1cc(C[N@H+]2CCO[C@H](c3cc(C(=O)NCCOC)c4ccccc4n3)C2)cn1 ZINC000019762905 558277412 /nfs/dbraw/zinc/27/74/12/558277412.db2.gz RRCSSIWEYMHRFD-QFIPXVFZSA-N 1 2 423.517 2.401 40 0 HEABLO Cc1nc(N2CC[NH+](CCO)CC2)nc2c1C(=O)C[C@H](c1cc(F)cc(F)c1)C2 ZINC000020478098 558374398 /nfs/dbraw/zinc/37/43/98/558374398.db2.gz CUHDQUYREQLXLO-OAHLLOKOSA-N 1 2 402.445 2.090 40 0 HEABLO C[NH+]1CCN(S(=O)(=O)c2cccc(C(=O)NCCSC3CCCC3)c2)CC1 ZINC000046450360 558840409 /nfs/dbraw/zinc/84/04/09/558840409.db2.gz JZJMLNXTLUHBMM-UHFFFAOYSA-N 1 2 411.593 2.028 40 0 HEABLO CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)c1 ZINC000055767812 558884370 /nfs/dbraw/zinc/88/43/70/558884370.db2.gz FWORKCBOTJODIL-UHFFFAOYSA-N 1 2 403.504 2.274 40 0 HEABLO CNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)C[N@H+](Cc2cnn(C)c2)CCO1 ZINC000019591928 558942849 /nfs/dbraw/zinc/94/28/49/558942849.db2.gz PVGVLHBQDWLWSM-HSZRJFAPSA-N 1 2 405.502 2.042 40 0 HEABLO CNC(=O)[C@@]1(Cc2ccc(-c3ccncc3)cc2)C[N@@H+](Cc2cnn(C)c2)CCO1 ZINC000019591928 558942851 /nfs/dbraw/zinc/94/28/51/558942851.db2.gz PVGVLHBQDWLWSM-HSZRJFAPSA-N 1 2 405.502 2.042 40 0 HEABLO COc1ccc(C[N@@H+]2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000072347245 558943775 /nfs/dbraw/zinc/94/37/75/558943775.db2.gz HNWYZLRSMBNKMP-GASCZTMLSA-N 1 2 414.506 2.371 40 0 HEABLO COc1ccc(C[N@H+]2CCc3c(nc(N4C[C@@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000072347245 558943778 /nfs/dbraw/zinc/94/37/78/558943778.db2.gz HNWYZLRSMBNKMP-GASCZTMLSA-N 1 2 414.506 2.371 40 0 HEABLO COCC[NH+]1CCN(C(=O)c2cc(-c3cccnc3)c(N3CCOCC3)s2)CC1 ZINC000019593412 558944295 /nfs/dbraw/zinc/94/42/95/558944295.db2.gz DPNHMQWRMPWCFQ-UHFFFAOYSA-N 1 2 416.547 2.051 40 0 HEABLO Cc1cc2[nH]c(CCNC(=O)CN3C(=O)N[C@](C)(c4ccccc4)C3=O)[nH+]c2cc1C ZINC000019715309 558976080 /nfs/dbraw/zinc/97/60/80/558976080.db2.gz HTMAFYZQLBJKKC-HSZRJFAPSA-N 1 2 419.485 2.306 40 0 HEABLO Cc1c2c(c(O)c3c1O[C@@](C)(CCC(=O)OCC[NH+]1CCOCC1)CC3)C(=O)OC2 ZINC000067665235 558990947 /nfs/dbraw/zinc/99/09/47/558990947.db2.gz GEOZCJNXSWPQBA-JOCHJYFZSA-N 1 2 419.474 2.110 40 0 in-vitro HEABLO O=C(NCC(F)(F)F)[C@@H]1C[N@H+](Cc2nc(C(F)(F)F)c[nH]2)CC12CCOCC2 ZINC000585101910 559025063 /nfs/dbraw/zinc/02/50/63/559025063.db2.gz IZEYTBHKTNTPMD-JTQLQIEISA-N 1 2 414.350 2.336 40 0 HEABLO O=C(NCC(F)(F)F)[C@@H]1C[N@@H+](Cc2nc(C(F)(F)F)c[nH]2)CC12CCOCC2 ZINC000585101910 559025065 /nfs/dbraw/zinc/02/50/65/559025065.db2.gz IZEYTBHKTNTPMD-JTQLQIEISA-N 1 2 414.350 2.336 40 0 HEABLO Cc1cccc(S(=O)(=O)N2CCC3(CC2)C(=O)NCC[N@H+]3Cc2ccccc2)c1 ZINC000096230224 559102827 /nfs/dbraw/zinc/10/28/27/559102827.db2.gz RHXYLQFZFMNMBZ-UHFFFAOYSA-N 1 2 413.543 2.150 40 0 HEABLO Cc1cccc(S(=O)(=O)N2CCC3(CC2)C(=O)NCC[N@@H+]3Cc2ccccc2)c1 ZINC000096230224 559102828 /nfs/dbraw/zinc/10/28/28/559102828.db2.gz RHXYLQFZFMNMBZ-UHFFFAOYSA-N 1 2 413.543 2.150 40 0 HEABLO CC(=O)N[C@H]1CC[C@](CNC(=O)CCCn2cc[nH+]c2)(c2ccccc2)CC[C@@H]1O ZINC000257227905 559283830 /nfs/dbraw/zinc/28/38/30/559283830.db2.gz FRMZOBCDJTXHTH-FUDKSRODSA-N 1 2 412.534 2.157 40 0 HEABLO COCCn1nnnc1[C@@H](c1cc2cc(OC)ccc2[nH]c1=O)[NH+]1CCCCCC1 ZINC000004212473 560603738 /nfs/dbraw/zinc/60/37/38/560603738.db2.gz JKZMDORIIDCZTQ-LJQANCHMSA-N 1 2 412.494 2.135 40 0 HEABLO O=C(NC1CCCCC1)NC1CC[NH+](Cc2nnnn2Cc2ccc(F)cc2)CC1 ZINC000004910300 560618320 /nfs/dbraw/zinc/61/83/20/560618320.db2.gz JMDOIPKDFIMKQN-UHFFFAOYSA-N 1 2 415.517 2.457 40 0 HEABLO CS(=O)(=O)N(CC(=O)NCCCn1cc[nH+]c1)c1cc(Cl)ccc1Cl ZINC000004912860 560618405 /nfs/dbraw/zinc/61/84/05/560618405.db2.gz ZHEMYSOPUXTWMT-UHFFFAOYSA-N 1 2 405.307 2.162 40 0 HEABLO CCC(C)(C)n1nnnc1[C@@H](c1cccc(OC)c1OC)[NH+]1CCC(C(N)=O)CC1 ZINC000057669966 568494494 /nfs/dbraw/zinc/49/44/94/568494494.db2.gz DDBFTIRVAYGXDD-QGZVFWFLSA-N 1 2 416.526 2.122 40 0 HEABLO C[NH+]1CCN(S(=O)(=O)c2ccc(Cl)c(C(=O)N3CCc4ccccc43)c2)CC1 ZINC000220010537 568501235 /nfs/dbraw/zinc/50/12/35/568501235.db2.gz HKDBCAATVHEYEF-UHFFFAOYSA-N 1 2 419.934 2.479 40 0 HEABLO C[C@@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1 ZINC000222764184 568525787 /nfs/dbraw/zinc/52/57/87/568525787.db2.gz GKSFSVWEZDOSBB-FQEVSTJZSA-N 1 2 409.530 2.095 40 0 HEABLO S=C(NCC[NH+]1CCOCC1)Nc1ncc(Br)cc1Br ZINC000223891035 568562163 /nfs/dbraw/zinc/56/21/63/568562163.db2.gz OOBPIUKIVVKLPL-UHFFFAOYSA-N 1 2 424.162 2.225 40 0 HEABLO CNc1nc([C@@H]2CCN(S(=O)(=O)c3ccc(F)c(C)c3)C2)nc2c1C[N@H+](C)CC2 ZINC000257221181 568782233 /nfs/dbraw/zinc/78/22/33/568782233.db2.gz DNVHDOFKANCWEP-CQSZACIVSA-N 1 2 419.526 2.132 40 0 HEABLO CNc1nc([C@@H]2CCN(S(=O)(=O)c3ccc(F)c(C)c3)C2)nc2c1C[N@@H+](C)CC2 ZINC000257221181 568782234 /nfs/dbraw/zinc/78/22/34/568782234.db2.gz DNVHDOFKANCWEP-CQSZACIVSA-N 1 2 419.526 2.132 40 0 HEABLO CCc1[nH+]c2ccccc2n1CCC(=O)N1CC[C@H](O)[C@@H](NC(=O)C(C)C)CC1 ZINC000257240349 568787679 /nfs/dbraw/zinc/78/76/79/568787679.db2.gz HTCDMDRHWQXJNC-HKUYNNGSSA-N 1 2 400.523 2.113 40 0 HEABLO CN(C[C@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)CCCn1cc[nH+]c1 ZINC000257244529 568788654 /nfs/dbraw/zinc/78/86/54/568788654.db2.gz ILTSDVNSBIYEOW-JOCHJYFZSA-N 1 2 408.506 2.096 40 0 HEABLO CN(C[C@@]1(O)CCCN(c2ccnc3ccncc32)C1)C(=O)CCCn1cc[nH+]c1 ZINC000257244530 568788771 /nfs/dbraw/zinc/78/87/71/568788771.db2.gz ILTSDVNSBIYEOW-QFIPXVFZSA-N 1 2 408.506 2.096 40 0 HEABLO Cc1nnc(-c2ccc(C(=O)N3CCC[C@@H](CC(=O)NCCn4cc[nH+]c4)C3)cc2)o1 ZINC000257279445 568798327 /nfs/dbraw/zinc/79/83/27/568798327.db2.gz OGRWKRZVPIIECC-KRWDZBQOSA-N 1 2 422.489 2.300 40 0 HEABLO Cc1nc(COC[C@@H]2CC[N@@H+](C)C3(CN(S(=O)(=O)C(F)(F)F)C3)C2)cs1 ZINC000306126015 568888659 /nfs/dbraw/zinc/88/86/59/568888659.db2.gz DJKKFSZEKXAUEO-GFCCVEGCSA-N 1 2 413.487 2.214 40 0 HEABLO Cc1nc(COC[C@@H]2CC[N@H+](C)C3(CN(S(=O)(=O)C(F)(F)F)C3)C2)cs1 ZINC000306126015 568888660 /nfs/dbraw/zinc/88/86/60/568888660.db2.gz DJKKFSZEKXAUEO-GFCCVEGCSA-N 1 2 413.487 2.214 40 0 HEABLO C[C@@H](CO)Nc1nc(NC[C@@H]2CCCO2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329014761 568972776 /nfs/dbraw/zinc/97/27/76/568972776.db2.gz MXUDDQWBVBILKG-WFASDCNBSA-N 1 2 412.412 2.270 40 0 HEABLO COc1ccccc1CNc1[nH]nc2nc([C@@H]3CCN(C(=O)C[NH+](C)C)C3)ccc21 ZINC000019705140 569347862 /nfs/dbraw/zinc/34/78/62/569347862.db2.gz YJBVSJNGLLKRHQ-MRXNPFEDSA-N 1 2 408.506 2.456 40 0 HEABLO C[N@@H+]1[C@@H]2CCN(CC(C)(C)C)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccccc1 ZINC000035442428 291205545 /nfs/dbraw/zinc/20/55/45/291205545.db2.gz BGSYVRDYBNVVMX-ZVDOUQERSA-N 1 2 400.567 2.002 40 0 biogenic,in-vitro HEABLO C[N@H+]1[C@@H]2CCN(CC(C)(C)C)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1ccccc1 ZINC000035442428 291205547 /nfs/dbraw/zinc/20/55/47/291205547.db2.gz BGSYVRDYBNVVMX-ZVDOUQERSA-N 1 2 400.567 2.002 40 0 biogenic,in-vitro HEABLO O=C(c1cccc(CN2CCOCC2)c1)N1CC[NH+](Cc2ccc3c(c2)OCO3)CC1 ZINC000044946831 526755087 /nfs/dbraw/zinc/75/50/87/526755087.db2.gz JZFDXDGMGISIMD-UHFFFAOYSA-N 1 2 423.513 2.206 40 0 HEABLO Nc1nc(N2CCCCC2)[nH+]c2c1[C@H](C(=O)Nc1ccc(F)c(F)c1)CC(=O)N2 ZINC000019974075 558317051 /nfs/dbraw/zinc/31/70/51/558317051.db2.gz IDUDMUFZMKCBFX-LLVKDONJSA-N 1 2 402.405 2.392 40 0 HEABLO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4CCCC4)nc3C2)cc1Cn1cccn1 ZINC000012182554 558343430 /nfs/dbraw/zinc/34/34/30/558343430.db2.gz LNHPKCKTDFGPMA-UHFFFAOYSA-N 1 2 420.517 2.182 40 0 HEABLO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4CCCC4)nc3C2)cc1Cn1cccn1 ZINC000012182554 558343431 /nfs/dbraw/zinc/34/34/31/558343431.db2.gz LNHPKCKTDFGPMA-UHFFFAOYSA-N 1 2 420.517 2.182 40 0 HEABLO CC(=O)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3[nH+]c(N4CCCCC4)nc(N)c32)cc1 ZINC000020673997 558399059 /nfs/dbraw/zinc/39/90/59/558399059.db2.gz HLDJBNVVPAKPMX-OAHLLOKOSA-N 1 2 408.462 2.316 40 0 HEABLO CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000016032282 558769289 /nfs/dbraw/zinc/76/92/89/558769289.db2.gz QZNCPBDRLRCBJR-UHFFFAOYSA-N 1 2 403.504 2.274 40 0 HEABLO Cc1csc2ncc(C(=O)Nc3cccc(OCC[NH+]4CCOCC4)c3)c(=O)n12 ZINC000019240378 558858815 /nfs/dbraw/zinc/85/88/15/558858815.db2.gz SFEXJFLRDWXKFC-UHFFFAOYSA-N 1 2 414.487 2.028 40 0 HEABLO CCCn1ncc(C[N@H+]2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)c1C ZINC000019525957 558907334 /nfs/dbraw/zinc/90/73/34/558907334.db2.gz FQHXPWVBYOFEPF-UHFFFAOYSA-N 1 2 411.506 2.387 40 0 HEABLO CCCn1ncc(C[N@@H+]2CCc3nc4cc(OC)c(OC)cc4c(=O)n3CC2)c1C ZINC000019525957 558907336 /nfs/dbraw/zinc/90/73/36/558907336.db2.gz FQHXPWVBYOFEPF-UHFFFAOYSA-N 1 2 411.506 2.387 40 0 HEABLO COc1ccc(C[N@@H+]2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000072347246 558943914 /nfs/dbraw/zinc/94/39/14/558943914.db2.gz HNWYZLRSMBNKMP-GJZGRUSLSA-N 1 2 414.506 2.371 40 0 HEABLO COc1ccc(C[N@H+]2CCc3c(nc(N4C[C@H](C)O[C@@H](C)C4)[nH]c3=O)C2)cc1OC ZINC000072347246 558943915 /nfs/dbraw/zinc/94/39/15/558943915.db2.gz HNWYZLRSMBNKMP-GJZGRUSLSA-N 1 2 414.506 2.371 40 0 HEABLO Cc1ccc(S(=O)(=O)N2CCO[C@@H](c3n[nH]cc3-c3cc[nH+]c(N)c3)C2)cc1C ZINC000072391976 558971777 /nfs/dbraw/zinc/97/17/77/558971777.db2.gz UYJVZOUQAXKZFP-GOSISDBHSA-N 1 2 413.503 2.433 40 0 HEABLO Cc1cccn2cc(-c3cccc(NC(=O)CN(C)[C@H]4CCS(=O)(=O)C4)c3)[nH+]c12 ZINC000019716097 558977702 /nfs/dbraw/zinc/97/77/02/558977702.db2.gz SDCNJRCYIVCNQO-SFHVURJKSA-N 1 2 412.515 2.367 40 0 HEABLO CS(=O)(=O)CCN1C(=O)CC[C@@]12CCC[N@H+](Cc1ccc(F)cc1F)CC2 ZINC000585100139 559023859 /nfs/dbraw/zinc/02/38/59/559023859.db2.gz GQNMYFBHAUOTSR-LJQANCHMSA-N 1 2 400.491 2.357 40 0 HEABLO CS(=O)(=O)CCN1C(=O)CC[C@@]12CCC[N@@H+](Cc1ccc(F)cc1F)CC2 ZINC000585100139 559023861 /nfs/dbraw/zinc/02/38/61/559023861.db2.gz GQNMYFBHAUOTSR-LJQANCHMSA-N 1 2 400.491 2.357 40 0 HEABLO COc1cccc(C(=O)N2CCc3[nH+]c(N4CCOCC4)nc(NC(C)C)c3C2)c1 ZINC000096254288 559105823 /nfs/dbraw/zinc/10/58/23/559105823.db2.gz SCGCSPFLYNBXQJ-UHFFFAOYSA-N 1 2 411.506 2.341 40 0 HEABLO COc1ccc([C@@H](C)NC(=O)c2cccc(S(=O)(=O)N3CC[NH+](C)CC3)c2)cc1 ZINC000113959027 559183569 /nfs/dbraw/zinc/18/35/69/559183569.db2.gz ZTGQNXIHPCQDRM-MRXNPFEDSA-N 1 2 417.531 2.122 40 0 HEABLO COCC(=O)N[C@H]1[C@H](c2cccs2)[N@H+](Cc2ccc3c(c2)OCO3)CC[C@@]1(C)O ZINC000514289971 560031189 /nfs/dbraw/zinc/03/11/89/560031189.db2.gz RSEIMRWCJPFTOC-PCCBWWKXSA-N 1 2 418.515 2.306 40 0 biogenic,in-vitro HEABLO COCC(=O)N[C@H]1[C@H](c2cccs2)[N@@H+](Cc2ccc3c(c2)OCO3)CC[C@@]1(C)O ZINC000514289971 560031191 /nfs/dbraw/zinc/03/11/91/560031191.db2.gz RSEIMRWCJPFTOC-PCCBWWKXSA-N 1 2 418.515 2.306 40 0 biogenic,in-vitro HEABLO COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@H]3CCCO3)[NH+]3CCCCC3)cc2c1 ZINC000000893116 560543134 /nfs/dbraw/zinc/54/31/34/560543134.db2.gz RFWQSKBMTSQZQE-XLIONFOSSA-N 1 2 424.505 2.278 40 0 HEABLO COc1ccc2[nH]c(=O)c([C@@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCCCC3)cc2c1 ZINC000000893120 560543139 /nfs/dbraw/zinc/54/31/39/560543139.db2.gz RFWQSKBMTSQZQE-PXNSSMCTSA-N 1 2 424.505 2.278 40 0 HEABLO COC(=O)c1ccc(NC(=O)C[NH+]2CCC(NC(=O)c3ccccc3F)CC2)cc1 ZINC000004908951 560617984 /nfs/dbraw/zinc/61/79/84/560617984.db2.gz IBTPCALTSONLFY-UHFFFAOYSA-N 1 2 413.449 2.445 40 0 HEABLO Cc1c(Cl)c(C(F)(F)F)nn1CCC(=O)N1CC[NH+](Cc2cnn(C)c2)CC1 ZINC000022468266 560890969 /nfs/dbraw/zinc/89/09/69/560890969.db2.gz MCZQOHVVBSLHPI-UHFFFAOYSA-N 1 2 418.851 2.332 40 0 HEABLO CNC(=O)[C@]1(c2ccccn2)CCCN(C(=O)c2ccccc2Cn2cc[nH+]c2)C1 ZINC000257201375 568776637 /nfs/dbraw/zinc/77/66/37/568776637.db2.gz AHLNEKFXTQONDK-HSZRJFAPSA-N 1 2 403.486 2.246 40 0 HEABLO Cn1ccc(NC(=O)C[N@@H+]2C[C@@H](c3cc(F)cc(F)c3)[C@]3(C2)CCCCC(=O)N3)n1 ZINC000257217806 568781173 /nfs/dbraw/zinc/78/11/73/568781173.db2.gz DARZFULLLRKIFW-LAUBAEHRSA-N 1 2 417.460 2.165 40 0 HEABLO Cn1ccc(NC(=O)C[N@H+]2C[C@@H](c3cc(F)cc(F)c3)[C@]3(C2)CCCCC(=O)N3)n1 ZINC000257217806 568781174 /nfs/dbraw/zinc/78/11/74/568781174.db2.gz DARZFULLLRKIFW-LAUBAEHRSA-N 1 2 417.460 2.165 40 0 HEABLO Cc1ccc(C(=O)N2CCC[C@@H](CC(=O)NCCn3cc[nH+]c3)C2)cc1-n1cccn1 ZINC000257321036 568810632 /nfs/dbraw/zinc/81/06/32/568810632.db2.gz VZVIHJGPZJOGON-IBGZPJMESA-N 1 2 420.517 2.436 40 0 HEABLO CNc1nc([C@H]2CCN(C(=O)CCc3ccc(OC)cc3)C2)nc2c1C[N@H+](C)CC2 ZINC000257325883 568812063 /nfs/dbraw/zinc/81/20/63/568812063.db2.gz WUVZBTKQCOLGNH-KRWDZBQOSA-N 1 2 409.534 2.464 40 0 HEABLO CNc1nc([C@H]2CCN(C(=O)CCc3ccc(OC)cc3)C2)nc2c1C[N@@H+](C)CC2 ZINC000257325883 568812064 /nfs/dbraw/zinc/81/20/64/568812064.db2.gz WUVZBTKQCOLGNH-KRWDZBQOSA-N 1 2 409.534 2.464 40 0 HEABLO Cc1cc2[nH+]c(CCC(=O)N3C[C@@H](O)[C@@H](Cc4cn5ccnc5cn4)C3)[nH]c2c(C)c1 ZINC000257335266 568814726 /nfs/dbraw/zinc/81/47/26/568814726.db2.gz YJKKIFXAIFEYKC-QFBILLFUSA-N 1 2 418.501 2.217 40 0 HEABLO COc1cccc(-c2cnc3c(N4CC[NH+](Cc5cnn(C)c5)CC4)nccn23)c1 ZINC000306123973 568887005 /nfs/dbraw/zinc/88/70/05/568887005.db2.gz BBYNOMLLJPIPCK-UHFFFAOYSA-N 1 2 403.490 2.461 40 0 HEABLO c1ccc(Nc2ncnc3c2nnn3C[C@H]2C[N@H+](Cc3ccccn3)CCO2)cc1 ZINC000306126546 568889246 /nfs/dbraw/zinc/88/92/46/568889246.db2.gz DYWCMOTXXVOHTC-GOSISDBHSA-N 1 2 402.462 2.261 40 0 HEABLO c1ccc(Nc2ncnc3c2nnn3C[C@H]2C[N@@H+](Cc3ccccn3)CCO2)cc1 ZINC000306126546 568889248 /nfs/dbraw/zinc/88/92/48/568889248.db2.gz DYWCMOTXXVOHTC-GOSISDBHSA-N 1 2 402.462 2.261 40 0 HEABLO CC(C)n1c[nH+]c([C@@H]2CN(C(=O)c3ccn(C)n3)C[C@@]23CCN(CC2CC2)C3=O)c1 ZINC000306129766 568892190 /nfs/dbraw/zinc/89/21/90/568892190.db2.gz IMIHTIUUEJYIJU-JTSKRJEESA-N 1 2 410.522 2.066 40 0 HEABLO CC(=O)N1CCC[C@H]1c1nc(C(=O)N2CCN(c3cccc[nH+]3)CC2)c2ccccn21 ZINC000306138063 568899959 /nfs/dbraw/zinc/89/99/59/568899959.db2.gz RODVMELCTGBAKN-IBGZPJMESA-N 1 2 418.501 2.375 40 0 HEABLO CCOC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@H](c2ccccc2C)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000222000122 569034887 /nfs/dbraw/zinc/03/48/87/569034887.db2.gz DGAIGWIEGQQYBQ-DBYOASNMSA-N 1 2 422.481 2.121 40 0 HEABLO CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@@H]2C[N@H+](CC3=CCCOC3)CCO2)n1 ZINC000019692962 569346283 /nfs/dbraw/zinc/34/62/83/569346283.db2.gz GGVYMTSXVKYRJA-FQEVSTJZSA-N 1 2 423.517 2.029 40 0 HEABLO CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@@H]2C[N@@H+](CC3=CCCOC3)CCO2)n1 ZINC000019692962 569346284 /nfs/dbraw/zinc/34/62/84/569346284.db2.gz GGVYMTSXVKYRJA-FQEVSTJZSA-N 1 2 423.517 2.029 40 0 HEABLO Cn1c2nnc(C[N@@H+]3CCC[C@@H](C(=O)Nc4ccccc4)C3)n2c2ccccc2c1=O ZINC000027571740 569374721 /nfs/dbraw/zinc/37/47/21/569374721.db2.gz BLDFFOZCNUCNRG-MRXNPFEDSA-N 1 2 416.485 2.432 40 0 HEABLO Cn1c2nnc(C[N@H+]3CCC[C@@H](C(=O)Nc4ccccc4)C3)n2c2ccccc2c1=O ZINC000027571740 569374722 /nfs/dbraw/zinc/37/47/22/569374722.db2.gz BLDFFOZCNUCNRG-MRXNPFEDSA-N 1 2 416.485 2.432 40 0 HEABLO C[N@@H+]1[C@@H]2CCN(CC(C)(C)C)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1cccs1 ZINC000035442462 291205573 /nfs/dbraw/zinc/20/55/73/291205573.db2.gz ONFVXTCJQMHIDY-WDYCEAGBSA-N 1 2 406.596 2.064 40 0 biogenic,in-vitro HEABLO C[N@H+]1[C@@H]2CCN(CC(C)(C)C)[C@@H]2C(=O)NC[C@@H]1CCC(=O)NCc1cccs1 ZINC000035442462 291205575 /nfs/dbraw/zinc/20/55/75/291205575.db2.gz ONFVXTCJQMHIDY-WDYCEAGBSA-N 1 2 406.596 2.064 40 0 biogenic,in-vitro HEABLO O=C(Nc1ccc(F)cc1)N1CCC(O)(c2csc(C[N@H+]3CC[C@@H](O)C3)n2)CC1 ZINC000225465663 291212344 /nfs/dbraw/zinc/21/23/44/291212344.db2.gz ITIGYALDOBJTDQ-MRXNPFEDSA-N 1 2 420.510 2.364 40 0 biogenic,in-vitro HEABLO O=C(Nc1ccc(F)cc1)N1CCC(O)(c2csc(C[N@@H+]3CC[C@@H](O)C3)n2)CC1 ZINC000225465663 291212345 /nfs/dbraw/zinc/21/23/45/291212345.db2.gz ITIGYALDOBJTDQ-MRXNPFEDSA-N 1 2 420.510 2.364 40 0 biogenic,in-vitro HEABLO CC(C)n1c(C[N@@H+]2CCc3c(=O)[nH]c(N4CCOCC4)nc3C2)nc2ccccc21 ZINC000012145293 132355138 /nfs/dbraw/zinc/35/51/38/132355138.db2.gz GTLBVKZIKLIAHK-UHFFFAOYSA-N 1 2 408.506 2.095 40 0 HEABLO CC(C)n1c(C[N@H+]2CCc3c(=O)[nH]c(N4CCOCC4)nc3C2)nc2ccccc21 ZINC000012145293 132355139 /nfs/dbraw/zinc/35/51/39/132355139.db2.gz GTLBVKZIKLIAHK-UHFFFAOYSA-N 1 2 408.506 2.095 40 0 HEABLO COCCNC(=O)c1cc([C@H]2C[N@H+](Cc3cn(C)nc3C)CCO2)nc2ccccc21 ZINC000019759709 558276234 /nfs/dbraw/zinc/27/62/34/558276234.db2.gz LAJDZPPVHPCIIB-JOCHJYFZSA-N 1 2 423.517 2.226 40 0 HEABLO COCCNC(=O)c1cc([C@H]2C[N@@H+](Cc3cn(C)nc3C)CCO2)nc2ccccc21 ZINC000019759709 558276237 /nfs/dbraw/zinc/27/62/37/558276237.db2.gz LAJDZPPVHPCIIB-JOCHJYFZSA-N 1 2 423.517 2.226 40 0 HEABLO COc1ccccc1[C@H](NC(=O)Cc1ccc(S(C)(=O)=O)cc1)c1[nH+]ccn1C ZINC000012114914 558327659 /nfs/dbraw/zinc/32/76/59/558327659.db2.gz WRPKRPICUZOKNL-FQEVSTJZSA-N 1 2 413.499 2.281 40 0 HEABLO CNc1nc(N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)C[C@@H](C)C2 ZINC000020801784 558415577 /nfs/dbraw/zinc/41/55/77/558415577.db2.gz VAOFHSDZMULPIY-AWEZNQCLSA-N 1 2 409.490 2.334 40 0 HEABLO O=C(NC1CC[NH+]([C@H]2CC(=O)N(c3ccccc3F)C2=O)CC1)c1ccc(F)cc1 ZINC000022145877 558464632 /nfs/dbraw/zinc/46/46/32/558464632.db2.gz PABZVRVGWCSMBY-IBGZPJMESA-N 1 2 413.424 2.491 40 0 HEABLO Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NCC[NH+]3CCOCC3)cc2C)cc1 ZINC000022913507 558520640 /nfs/dbraw/zinc/52/06/40/558520640.db2.gz ABJNJGKZOUHSLD-UHFFFAOYSA-N 1 2 417.531 2.166 40 0 HEABLO O=C(NCC[NH+]1CCOCC1)c1ccc(NS(=O)(=O)c2ccccc2)cc1Cl ZINC000030861019 558741611 /nfs/dbraw/zinc/74/16/11/558741611.db2.gz MGEALWKAKRPXDJ-UHFFFAOYSA-N 1 2 423.922 2.203 40 0 HEABLO CN1C(=O)[C@@H](C(=O)N2CCN(c3cccc[nH+]3)CC2)[C@H]2C[C@]1(C)Oc1ccccc12 ZINC000035127778 558788497 /nfs/dbraw/zinc/78/84/97/558788497.db2.gz RZTXNSAWZSJWCV-NYDSKATKSA-N 1 2 406.486 2.101 40 0 HEABLO COc1ccc(C[N@@H+]2CCC[C@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)cc1OC ZINC000019019039 558837480 /nfs/dbraw/zinc/83/74/80/558837480.db2.gz YIBHHOMMNJKWNX-SFHVURJKSA-N 1 2 412.490 2.029 40 0 HEABLO COc1ccc(C[N@H+]2CCC[C@H]2c2nc3c(c(=O)[nH]2)CCN(C(C)=O)C3)cc1OC ZINC000019019039 558837482 /nfs/dbraw/zinc/83/74/82/558837482.db2.gz YIBHHOMMNJKWNX-SFHVURJKSA-N 1 2 412.490 2.029 40 0 HEABLO O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCC[N@@H+]21 ZINC000013557043 558843621 /nfs/dbraw/zinc/84/36/21/558843621.db2.gz AAKGTZXZVGGWGH-RZXSNQJFSA-N 1 2 418.449 2.293 40 0 HEABLO O=C(c1ccccc1)[C@H]1[C@H]2C(=O)N(c3ccc4c(c3)OCCO4)C(=O)[C@@H]2[C@H]2CCC[N@H+]21 ZINC000013557043 558843624 /nfs/dbraw/zinc/84/36/24/558843624.db2.gz AAKGTZXZVGGWGH-RZXSNQJFSA-N 1 2 418.449 2.293 40 0 HEABLO Cc1nc(C)n(C[C@H](C)C(=O)N2CCN([C@@H](c3[nH+]ccn3C)c3ccccc3)CC2)n1 ZINC000019285873 558860200 /nfs/dbraw/zinc/86/02/00/558860200.db2.gz WBESCWNEKYMOQG-LAUBAEHRSA-N 1 2 421.549 2.198 40 0 HEABLO Cc1nc(C)n(C[C@@H](C)C(=O)N2CCN([C@H](c3[nH+]ccn3C)c3ccccc3)CC2)n1 ZINC000019285872 558860220 /nfs/dbraw/zinc/86/02/20/558860220.db2.gz WBESCWNEKYMOQG-UTKZUKDTSA-N 1 2 421.549 2.198 40 0 HEABLO Cc1nc(C)n(C[C@@H](C)C(=O)N2CCN([C@@H](c3[nH+]ccn3C)c3ccccc3)CC2)n1 ZINC000019285875 558860239 /nfs/dbraw/zinc/86/02/39/558860239.db2.gz WBESCWNEKYMOQG-DYESRHJHSA-N 1 2 421.549 2.198 40 0 HEABLO COc1ccc(Cn2nnnc2C[NH+]2CCC(n3cnc4cccnc43)CC2)cc1 ZINC000019556179 558918754 /nfs/dbraw/zinc/91/87/54/558918754.db2.gz QZPMBSAWYKGKDK-UHFFFAOYSA-N 1 2 404.478 2.312 40 0 HEABLO COc1ccc(S(=O)(=O)N2CC[NH+](C[C@H](O)c3cc(C)sc3C)CC2)cc1 ZINC000019567881 558926940 /nfs/dbraw/zinc/92/69/40/558926940.db2.gz OIQNRXPEWBOVFV-IBGZPJMESA-N 1 2 410.561 2.413 40 0 HEABLO Cc1cc2[nH+]c(CCC(=O)NCCS(=O)(=O)N3CCCC[C@H]3C)[nH]c2c(C)c1 ZINC000019568400 558927278 /nfs/dbraw/zinc/92/72/78/558927278.db2.gz VYKQQEAHONNZQH-MRXNPFEDSA-N 1 2 406.552 2.433 40 0 HEABLO CN1C(=O)N(CC(=O)Nc2ccccc2C[NH+]2CCOCC2)C(=O)C12CCCCC2 ZINC000019586925 558939664 /nfs/dbraw/zinc/93/96/64/558939664.db2.gz NOQFXEYJSUNXBA-UHFFFAOYSA-N 1 2 414.506 2.054 40 0 HEABLO Cc1ccc(S(=O)(=O)N2CCO[C@H](c3n[nH]cc3-c3cc[nH+]c(N)c3)C2)cc1F ZINC000072391969 558971795 /nfs/dbraw/zinc/97/17/95/558971795.db2.gz OSZMFHNUDLBTDQ-KRWDZBQOSA-N 1 2 417.466 2.264 40 0 HEABLO COC1(C)CCN(C(=O)[C@H]2C[C@@]3(CO2)C[N@H+](Cc2sc(C)nc2C)CCO3)CC1 ZINC000585102182 559025645 /nfs/dbraw/zinc/02/56/45/559025645.db2.gz KMFXHUNYGWEOJT-UTKZUKDTSA-N 1 2 423.579 2.147 40 0 HEABLO COC1(C)CCN(C(=O)[C@H]2C[C@@]3(CO2)C[N@@H+](Cc2sc(C)nc2C)CCO3)CC1 ZINC000585102182 559025646 /nfs/dbraw/zinc/02/56/46/559025646.db2.gz KMFXHUNYGWEOJT-UTKZUKDTSA-N 1 2 423.579 2.147 40 0 HEABLO O=C(NC1CC2(C1)CC[NH+](Cc1cc(F)ccc1F)CC2)[C@@H]1CCCS1(=O)=O ZINC000585102889 559026313 /nfs/dbraw/zinc/02/63/13/559026313.db2.gz GWGLTYKTGGQJJH-SFHVURJKSA-N 1 2 412.502 2.403 40 0 HEABLO CC(C)n1c[nH+]c2c1[C@@H](C(=O)NCc1cccnc1)N(C(=O)c1cccnc1)CC2 ZINC000096147265 559098275 /nfs/dbraw/zinc/09/82/75/559098275.db2.gz PLFFJGHIGGSUFD-FQEVSTJZSA-N 1 2 404.474 2.310 40 0 HEABLO C[C@H]1C[C@H]1C(=O)N1CCC2(CC1)C(=O)N(c1cnn(C)c1)CC[N@H+]2Cc1ccccc1 ZINC000096230357 559103038 /nfs/dbraw/zinc/10/30/38/559103038.db2.gz HNFAXQMBNFBNQK-GHTZIAJQSA-N 1 2 421.545 2.286 40 0 HEABLO C[C@H]1C[C@H]1C(=O)N1CCC2(CC1)C(=O)N(c1cnn(C)c1)CC[N@@H+]2Cc1ccccc1 ZINC000096230357 559103039 /nfs/dbraw/zinc/10/30/39/559103039.db2.gz HNFAXQMBNFBNQK-GHTZIAJQSA-N 1 2 421.545 2.286 40 0 HEABLO CCCn1c(C[NH+]2CCC(Cc3ccccc3)CC2)nc2c1c(=O)n(C)c(=O)n2C ZINC000096306525 559109281 /nfs/dbraw/zinc/10/92/81/559109281.db2.gz LENCBKQSMWCLSA-UHFFFAOYSA-N 1 2 409.534 2.298 40 0 HEABLO CCC(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@@H+](C2CCOCC2)CC4)C1 ZINC000100233624 559132742 /nfs/dbraw/zinc/13/27/42/559132742.db2.gz XTZRTTGOPMMXBY-HNNXBMFYSA-N 1 2 413.522 2.088 40 0 HEABLO CCC(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)C[N@H+](C2CCOCC2)CC4)C1 ZINC000100233624 559132744 /nfs/dbraw/zinc/13/27/44/559132744.db2.gz XTZRTTGOPMMXBY-HNNXBMFYSA-N 1 2 413.522 2.088 40 0 HEABLO Cn1cc[nH+]c1CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccccc3)cc2)[C@H]1CO ZINC000072321480 560076443 /nfs/dbraw/zinc/07/64/43/560076443.db2.gz GNMUGJYTZLCSLX-DENIHFKCSA-N 1 2 420.469 2.133 40 0 biogenic,in-vitro HEABLO Cc1ccc([C@@H](c2nnnn2Cc2ccc(F)cc2)[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000001348061 560576570 /nfs/dbraw/zinc/57/65/70/560576570.db2.gz UKSYSSZAYIEPHA-FQEVSTJZSA-N 1 2 408.481 2.456 40 0 HEABLO Cc1ccc2[nH]c(=O)c(C[N@@H+](CCCO)[C@@H](C)c3nnnn3Cc3ccco3)cc2c1 ZINC000004850425 560608734 /nfs/dbraw/zinc/60/87/34/560608734.db2.gz LCDRZRWWYZLBIL-INIZCTEOSA-N 1 2 422.489 2.410 40 0 HEABLO Cc1ccc2[nH]c(=O)c(C[N@H+](CCCO)[C@@H](C)c3nnnn3Cc3ccco3)cc2c1 ZINC000004850425 560608735 /nfs/dbraw/zinc/60/87/35/560608735.db2.gz LCDRZRWWYZLBIL-INIZCTEOSA-N 1 2 422.489 2.410 40 0 HEABLO Cc1nnc(NC(=O)CSc2nnc(CCc3[nH]c4ccccc4[nH+]3)n2C)s1 ZINC000006530684 560632061 /nfs/dbraw/zinc/63/20/61/560632061.db2.gz GAVFOQXGKJGRHC-UHFFFAOYSA-N 1 2 414.520 2.367 40 0 HEABLO CCOC(=O)[C@@H]1CCC[N@@H+]([C@@H]2CC(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)C1 ZINC000017089785 560864663 /nfs/dbraw/zinc/86/46/63/560864663.db2.gz BTJWVOLOSWVMEX-IUODEOHRSA-N 1 2 414.380 2.492 40 0 HEABLO CCOC(=O)[C@@H]1CCC[N@H+]([C@@H]2CC(=O)N(c3cccc(OC(F)(F)F)c3)C2=O)C1 ZINC000017089785 560864664 /nfs/dbraw/zinc/86/46/64/560864664.db2.gz BTJWVOLOSWVMEX-IUODEOHRSA-N 1 2 414.380 2.492 40 0 HEABLO CC(C)c1[nH+]c2ccccc2n1CC(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 ZINC000257214395 568780489 /nfs/dbraw/zinc/78/04/89/568780489.db2.gz CLUVYUVHIDGSIR-OXJNMPFZSA-N 1 2 418.501 2.264 40 0 HEABLO CCN1CCC[C@@]2(CN(Cc3cccc(N4CCOCC4)[nH+]3)CC(F)(F)C2)C1=O ZINC000306144219 568905622 /nfs/dbraw/zinc/90/56/22/568905622.db2.gz YZNGURQGLYUIBE-HXUWFJFHSA-N 1 2 408.493 2.388 40 0 HEABLO OCCCNc1nc(Nc2ccccc2I)cc(C2CC2)[nH+]1 ZINC000329048461 568974467 /nfs/dbraw/zinc/97/44/67/568974467.db2.gz UKJHDXXDZHZESL-UHFFFAOYSA-N 1 2 410.259 2.340 40 0 HEABLO OCCNc1nc(NCCc2ccncc2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000329071776 568975932 /nfs/dbraw/zinc/97/59/32/568975932.db2.gz ZSNYTQZKYZDZQR-UHFFFAOYSA-N 1 2 419.407 2.340 40 0 HEABLO Cc1ccc(S(=O)(=O)N2CCc3[nH+]c(N4CCCC4)nc(N(C)C)c3C2)cc1 ZINC000035919894 569283094 /nfs/dbraw/zinc/28/30/94/569283094.db2.gz OFLYUCDIIPJMPO-UHFFFAOYSA-N 1 2 401.536 2.198 40 0 HEABLO COc1ccc(C(=O)NCCCn2cc[nH+]c2)cc1S(=O)(=O)NC1CCCCC1 ZINC000008017462 569338881 /nfs/dbraw/zinc/33/88/81/569338881.db2.gz RSQOSHGGBSMUJR-UHFFFAOYSA-N 1 2 420.535 2.323 40 0 HEABLO O=C(Nc1cccc(F)c1)N1CCC(O)(c2csc(C[N@H+]3CC[C@@H](O)C3)n2)CC1 ZINC000225422608 291212609 /nfs/dbraw/zinc/21/26/09/291212609.db2.gz PSKFRCMEEHUMCP-MRXNPFEDSA-N 1 2 420.510 2.364 40 0 biogenic,in-vitro HEABLO O=C(Nc1cccc(F)c1)N1CCC(O)(c2csc(C[N@@H+]3CC[C@@H](O)C3)n2)CC1 ZINC000225422608 291212612 /nfs/dbraw/zinc/21/26/12/291212612.db2.gz PSKFRCMEEHUMCP-MRXNPFEDSA-N 1 2 420.510 2.364 40 0 biogenic,in-vitro HEABLO C[C@H]1CCC[N@@H+](c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c(=O)c4c3)cc2)C1 ZINC000012117092 132354332 /nfs/dbraw/zinc/35/43/32/132354332.db2.gz KXYPVXJZQMBTRS-ZDUSSCGKSA-N 1 2 414.487 2.254 40 0 HEABLO C[C@H]1CCC[N@H+](c2ccc(NS(=O)(=O)c3ccc4[nH]c(=O)[nH]c(=O)c4c3)cc2)C1 ZINC000012117092 132354335 /nfs/dbraw/zinc/35/43/35/132354335.db2.gz KXYPVXJZQMBTRS-ZDUSSCGKSA-N 1 2 414.487 2.254 40 0 HEABLO CCOC(=O)[C@]1(Cc2ccc(O)cc2)[NH2+][C@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000245229696 521355773 /nfs/dbraw/zinc/35/57/73/521355773.db2.gz DGAIGWIEGQQYBQ-PWSZPPJVSA-N 1 2 422.481 2.121 40 0 HEABLO COC(=O)[C@H]1C[C@H]2CCCC[C@@H]2[N@@H+]1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000032916331 523995726 /nfs/dbraw/zinc/99/57/26/523995726.db2.gz KAURHAOEXALGTQ-IMFGXOCKSA-N 1 2 403.498 2.280 40 0 HEABLO COC(=O)[C@H]1C[C@H]2CCCC[C@@H]2[N@H+]1CC(=O)N1CCN(c2ccccc2F)CC1 ZINC000032916331 523995731 /nfs/dbraw/zinc/99/57/31/523995731.db2.gz KAURHAOEXALGTQ-IMFGXOCKSA-N 1 2 403.498 2.280 40 0 HEABLO C[C@H](C(=O)NCc1ccc(-n2cc[nH+]c2)cc1)N(c1ccc(F)cc1)S(C)(=O)=O ZINC000044902497 526078652 /nfs/dbraw/zinc/07/86/52/526078652.db2.gz IPAMFHFCFHLAGG-OAHLLOKOSA-N 1 2 416.478 2.482 40 0 HEABLO CS(=O)(=O)N(CC(=O)N1CC[NH+](C/C=C/c2ccccc2)CC1)c1ccccc1 ZINC000408630268 557566799 /nfs/dbraw/zinc/56/67/99/557566799.db2.gz QUSBZKRVLFZPDW-DHZHZOJOSA-N 1 2 413.543 2.310 40 0 HEABLO Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1NS(=O)(=O)c1ccc(C)cc1 ZINC000005260145 557642361 /nfs/dbraw/zinc/64/23/61/557642361.db2.gz DRUXFLODQXHJSF-UHFFFAOYSA-N 1 2 419.552 2.135 40 0 HEABLO COc1ccc(C)cc1NC(=O)[C@H]1CC(=O)Nc2[nH+]c(N3CCCCC3)nc(N)c21 ZINC000020635701 558395677 /nfs/dbraw/zinc/39/56/77/558395677.db2.gz XDSSXLDKBZVPMA-ZDUSSCGKSA-N 1 2 410.478 2.431 40 0 HEABLO COc1cc2c(cc1OC)C[N@H+](CC(=O)NCCc1nc3ccccc3n1C)CC2 ZINC000019289914 558862336 /nfs/dbraw/zinc/86/23/36/558862336.db2.gz YFCPZQDHNVAOTP-UHFFFAOYSA-N 1 2 408.502 2.308 40 0 HEABLO COc1cc2c(cc1OC)C[N@@H+](CC(=O)NCCc1nc3ccccc3n1C)CC2 ZINC000019289914 558862338 /nfs/dbraw/zinc/86/23/38/558862338.db2.gz YFCPZQDHNVAOTP-UHFFFAOYSA-N 1 2 408.502 2.308 40 0 HEABLO CCOc1ccc(S(=O)(=O)CCC(=O)N2CCCN(c3cccc[nH+]3)CC2)cc1 ZINC000019533616 558913264 /nfs/dbraw/zinc/91/32/64/558913264.db2.gz MGLPWWLBSQTTEJ-UHFFFAOYSA-N 1 2 417.531 2.383 40 0 HEABLO CNc1nc([C@@H]2CCCCN2S(=O)(=O)c2ccccc2)nc2c1C[N@H+](C)CC2 ZINC000019710413 558972397 /nfs/dbraw/zinc/97/23/97/558972397.db2.gz ZXLRIJVSWNILHX-SFHVURJKSA-N 1 2 401.536 2.422 40 0 HEABLO CNc1nc([C@@H]2CCCCN2S(=O)(=O)c2ccccc2)nc2c1C[N@@H+](C)CC2 ZINC000019710413 558972400 /nfs/dbraw/zinc/97/24/00/558972400.db2.gz ZXLRIJVSWNILHX-SFHVURJKSA-N 1 2 401.536 2.422 40 0 HEABLO CC(C)n1cc(C[N@@H+]2CCC[C@@]3(CC(C(=O)NCc4cscn4)=NO3)C2)cn1 ZINC000585101123 559024677 /nfs/dbraw/zinc/02/46/77/559024677.db2.gz FYNCQASKKVXPEG-LJQANCHMSA-N 1 2 402.524 2.348 40 0 HEABLO CC(C)n1cc(C[N@H+]2CCC[C@@]3(CC(C(=O)NCc4cscn4)=NO3)C2)cn1 ZINC000585101123 559024678 /nfs/dbraw/zinc/02/46/78/559024678.db2.gz FYNCQASKKVXPEG-LJQANCHMSA-N 1 2 402.524 2.348 40 0 HEABLO C[C@@H]1CCCN(c2ncc3c(n2)[C@H]2C[N@@H+](Cc4cccnc4)C[C@H]2S(=O)(=O)C3)C1 ZINC000096251972 559105621 /nfs/dbraw/zinc/10/56/21/559105621.db2.gz LUQFGGFGZDZNLC-AYOQOUSVSA-N 1 2 413.547 2.004 40 0 HEABLO C[C@@H]1CCCN(c2ncc3c(n2)[C@H]2C[N@H+](Cc4cccnc4)C[C@H]2S(=O)(=O)C3)C1 ZINC000096251972 559105622 /nfs/dbraw/zinc/10/56/22/559105622.db2.gz LUQFGGFGZDZNLC-AYOQOUSVSA-N 1 2 413.547 2.004 40 0 HEABLO O=S(=O)(c1cc(F)cc(F)c1)N1CCCn2nnc(C[NH+]3CCCCC3)c2C1 ZINC000096259606 559106040 /nfs/dbraw/zinc/10/60/40/559106040.db2.gz JMPLGAQBEFNRER-UHFFFAOYSA-N 1 2 411.478 2.137 40 0 HEABLO O=C(NCc1cccs1)c1cn(-c2[nH+]c(CN3CCOCC3)c3ccccn32)cn1 ZINC000096267061 559107848 /nfs/dbraw/zinc/10/78/48/559107848.db2.gz DUXHKLNKGTYJFF-UHFFFAOYSA-N 1 2 422.514 2.344 40 0 HEABLO Cc1ccc2cc([C@H](c3nnnn3C[C@@H]3CCCO3)[NH+]3CCCC3)c(=O)[nH]c2c1C ZINC000000889752 560542130 /nfs/dbraw/zinc/54/21/30/560542130.db2.gz XNYAVFVIOUSCIH-FXAWDEMLSA-N 1 2 408.506 2.496 40 0 HEABLO COc1ccc([C@@H](c2nnnn2Cc2ccccc2)[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000001347526 560576572 /nfs/dbraw/zinc/57/65/72/560576572.db2.gz CIHAAJUJGXRDOC-FQEVSTJZSA-N 1 2 406.490 2.017 40 0 HEABLO COCCn1nnnc1[C@@H](c1cc2ccc(OC)cc2[nH]c1=O)[NH+]1CCCCCC1 ZINC000004212500 560603740 /nfs/dbraw/zinc/60/37/40/560603740.db2.gz JGEZECAFLRCGCJ-LJQANCHMSA-N 1 2 412.494 2.135 40 0 HEABLO O=C(Oc1c(O)n(-c2cc[nH+]cc2)c(O)c1OC(=O)c1ccccc1)c1ccccc1 ZINC000409305632 560708920 /nfs/dbraw/zinc/70/89/20/560708920.db2.gz NFWRRDJVZUFUMR-RTBURBONSA-N 1 2 416.389 2.406 40 0 HEABLO CC[C@]1(C(=O)OC)[NH2+][C@H](c2ccc(O)cc2)[C@H]2C(=O)N(c3ccc(C)cc3)C(=O)[C@@H]21 ZINC000019500753 560873698 /nfs/dbraw/zinc/87/36/98/560873698.db2.gz PMBKQMSRWLMIHT-LVBDUCALSA-N 1 2 408.454 2.473 40 0 HEABLO Cc1cc(C)c2[nH]c(=O)c([C@@H](c3nnnn3C(C)(C)C)[NH+]3CCC(O)CC3)cc2c1 ZINC000057530877 568493502 /nfs/dbraw/zinc/49/35/02/568493502.db2.gz UPZRDJOFPIDSQA-IBGZPJMESA-N 1 2 410.522 2.433 40 0 HEABLO COCCn1nnnc1[C@@H](C(C)C)[NH+]1CCN(c2nc3ccccc3s2)CC1 ZINC000057670035 568494600 /nfs/dbraw/zinc/49/46/00/568494600.db2.gz OJCRJYWZAOQFTP-QGZVFWFLSA-N 1 2 401.540 2.449 40 0 HEABLO C[NH+]1CCN(S(=O)(=O)c2cc(C(=O)N3CCc4ccccc43)ccc2Cl)CC1 ZINC000220008910 568501157 /nfs/dbraw/zinc/50/11/57/568501157.db2.gz UPDHKXJYRFQABW-UHFFFAOYSA-N 1 2 419.934 2.479 40 0 HEABLO C[NH+]1CCN(C2=C(O)N=C3OC(c4ccccc4)=C(c4ccccc4)N3C(=O)C2)CC1 ZINC000023477212 568509791 /nfs/dbraw/zinc/50/97/91/568509791.db2.gz WFZYACVAXJZFHX-LJQANCHMSA-N 1 2 416.481 2.274 40 0 HEABLO C[NH+]1CCN([C@@H]2CC(=O)N3C(=NC2=O)OC(c2ccccc2)=C3c2ccccc2)CC1 ZINC000023477212 568509793 /nfs/dbraw/zinc/50/97/93/568509793.db2.gz WFZYACVAXJZFHX-LJQANCHMSA-N 1 2 416.481 2.274 40 0 HEABLO C[C@H](C(=O)NCC[NH+]1CCOCC1)N(Cc1ccccc1)C(=O)Cc1ccccc1 ZINC000222764245 568525749 /nfs/dbraw/zinc/52/57/49/568525749.db2.gz GKSFSVWEZDOSBB-HXUWFJFHSA-N 1 2 409.530 2.095 40 0 HEABLO CCC(=O)N(Cc1ccccc1)[C@H](Cc1ccccc1)C(=O)NCC[NH+]1CCOCC1 ZINC000223053108 568535643 /nfs/dbraw/zinc/53/56/43/568535643.db2.gz FHRYTUJCKLTZQO-HSZRJFAPSA-N 1 2 423.557 2.485 40 0 HEABLO CSc1ccc(S(=O)(=O)N2CC[NH+](C)CC2)cc1C(=O)N1CCCCCC1 ZINC000026120445 568542543 /nfs/dbraw/zinc/54/25/43/568542543.db2.gz BJTWPZWHNQSNCB-UHFFFAOYSA-N 1 2 411.593 2.361 40 0 HEABLO Cc1cc(C(=O)N2CCC[C@H](CC(=O)NCCn3cc[nH+]c3)C2)nn1-c1ccccc1 ZINC000257217352 568781079 /nfs/dbraw/zinc/78/10/79/568781079.db2.gz CYORJQYUHUFBAP-LJQANCHMSA-N 1 2 420.517 2.436 40 0 HEABLO CC(=O)N1CCC(C(=O)N2CCC(Cc3nccnc3-c3c[nH+]c(C)n3C)CC2)CC1 ZINC000257272655 568796349 /nfs/dbraw/zinc/79/63/49/568796349.db2.gz NDHUFKLBVVVXBV-UHFFFAOYSA-N 1 2 424.549 2.225 40 0 HEABLO CN(C(=O)Cn1c2ccccc2nc1C(F)(F)F)[C@@H]1CC[C@@H](n2cc[nH+]c2)[C@@H]1O ZINC000257331414 568813410 /nfs/dbraw/zinc/81/34/10/568813410.db2.gz XSTDLQRRWWSUNI-BFYDXBDKSA-N 1 2 407.396 2.475 40 0 HEABLO OCCNc1nc(NCc2ccccn2)cc(-c2cccc(OC(F)(F)F)c2)[nH+]1 ZINC000328965988 568970188 /nfs/dbraw/zinc/97/01/88/568970188.db2.gz CICMNWJYXMMPIW-UHFFFAOYSA-N 1 2 405.380 2.297 40 0 HEABLO O=C(N[C@H]1CS(=O)(=O)C[C@H]1[NH2+]Cc1cccc(Cl)c1)C(Cl)(Cl)Cl ZINC000575420703 569026087 /nfs/dbraw/zinc/02/60/87/569026087.db2.gz JHLNUBKQIQZOHT-MNOVXSKESA-N 1 2 420.145 2.082 40 0 HEABLO COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CC[N@H+]3C[C@H]2C[C@H](O)[C@@H]1OC ZINC000004896865 557610882 /nfs/dbraw/zinc/61/08/82/557610882.db2.gz MDJQWFFIUHUJSB-BAINMODUSA-N 1 2 414.502 2.281 40 0 HEABLO COC(=O)[C@@H]1[C@@H]2C[C@H]3c4[nH]c5cc(OC)ccc5c4CC[N@@H+]3C[C@H]2C[C@H](O)[C@@H]1OC ZINC000004896865 557610883 /nfs/dbraw/zinc/61/08/83/557610883.db2.gz MDJQWFFIUHUJSB-BAINMODUSA-N 1 2 414.502 2.281 40 0 HEABLO Cn1cc[nH+]c1[C@@H](NC(=O)Cn1cccc(C(=O)Nc2ccc(F)cc2)c1=O)C1CC1 ZINC000019750658 558270439 /nfs/dbraw/zinc/27/04/39/558270439.db2.gz VXBPNDUPONVBAZ-IBGZPJMESA-N 1 2 423.448 2.241 40 0 HEABLO COCCNC(=O)c1cc([C@@H]2C[N@H+](Cc3cn(C)nc3C)CCO2)nc2ccccc21 ZINC000019759707 558276209 /nfs/dbraw/zinc/27/62/09/558276209.db2.gz LAJDZPPVHPCIIB-QFIPXVFZSA-N 1 2 423.517 2.226 40 0 HEABLO COCCNC(=O)c1cc([C@@H]2C[N@@H+](Cc3cn(C)nc3C)CCO2)nc2ccccc21 ZINC000019759707 558276213 /nfs/dbraw/zinc/27/62/13/558276213.db2.gz LAJDZPPVHPCIIB-QFIPXVFZSA-N 1 2 423.517 2.226 40 0 HEABLO O=C(NCCCn1cc[nH+]c1)[C@H]1CCCN(S(=O)(=O)CCCc2ccccc2)C1 ZINC000020455276 558369259 /nfs/dbraw/zinc/36/92/59/558369259.db2.gz TWMAXONKEZHITL-FQEVSTJZSA-N 1 2 418.563 2.064 40 0 HEABLO COc1ccc(C)cc1NC(=O)[C@@H]1CC(=O)Nc2[nH+]c(N3CCCCC3)nc(N)c21 ZINC000020635698 558395703 /nfs/dbraw/zinc/39/57/03/558395703.db2.gz XDSSXLDKBZVPMA-CYBMUJFWSA-N 1 2 410.478 2.431 40 0 HEABLO COc1cc2c(cc1OC)C[N@@H+]([C@@H]1CC(=O)N(c3ccc(NC(C)=O)cc3)C1=O)CC2 ZINC000022609202 558501050 /nfs/dbraw/zinc/50/10/50/558501050.db2.gz PWXKPOSKJYWHLA-LJQANCHMSA-N 1 2 423.469 2.352 40 0 HEABLO COc1cc2c(cc1OC)C[N@H+]([C@@H]1CC(=O)N(c3ccc(NC(C)=O)cc3)C1=O)CC2 ZINC000022609202 558501053 /nfs/dbraw/zinc/50/10/53/558501053.db2.gz PWXKPOSKJYWHLA-LJQANCHMSA-N 1 2 423.469 2.352 40 0 HEABLO COCc1nn2c(nnc(C(=O)N3CC[NH+](C)CC3)c2C)c1-c1ccc(Cl)cc1 ZINC000039963911 558822906 /nfs/dbraw/zinc/82/29/06/558822906.db2.gz SGFSGVFQZJVBET-UHFFFAOYSA-N 1 2 414.897 2.287 40 0 HEABLO CCCc1nccc(-c2c[nH]nc2C2CCN(C(=O)[C@@H](C)[NH+]3CCOCC3)CC2)n1 ZINC000019525801 558907308 /nfs/dbraw/zinc/90/73/08/558907308.db2.gz KWGSYXJDHOKWJR-MRXNPFEDSA-N 1 2 412.538 2.246 40 0 HEABLO COc1ccc(S(=O)(=O)N2CC[NH+](C[C@@H](O)c3cc(C)sc3C)CC2)cc1 ZINC000019567878 558926935 /nfs/dbraw/zinc/92/69/35/558926935.db2.gz OIQNRXPEWBOVFV-LJQANCHMSA-N 1 2 410.561 2.413 40 0 HEABLO Cc1nc(-c2ccccn2)ncc1S(=O)(=O)N1CC[NH+](CCc2ccccc2)CC1 ZINC000072341804 558940079 /nfs/dbraw/zinc/94/00/79/558940079.db2.gz GLVJOUHSKPWIRO-UHFFFAOYSA-N 1 2 423.542 2.396 40 0 HEABLO COc1ccc(C[N@@H+]2CCc3c(=O)[nH]c(N4C[C@H](C)O[C@@H](C)C4)nc3C2)cc1O ZINC000072347249 558943920 /nfs/dbraw/zinc/94/39/20/558943920.db2.gz CCSJXANYSZECEG-KBPBESRZSA-N 1 2 400.479 2.068 40 0 HEABLO COc1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4C[C@H](C)O[C@@H](C)C4)nc3C2)cc1O ZINC000072347249 558943921 /nfs/dbraw/zinc/94/39/21/558943921.db2.gz CCSJXANYSZECEG-KBPBESRZSA-N 1 2 400.479 2.068 40 0 HEABLO Cc1nc2nc([C@H]3CCCN(C(=O)Cn4cc[nH+]c4)C3)cc(C(F)(F)F)c2c(=O)[nH]1 ZINC000072350876 558947705 /nfs/dbraw/zinc/94/77/05/558947705.db2.gz PKKBMALKECJHCW-LBPRGKRZSA-N 1 2 420.395 2.248 40 0 HEABLO COCCN1C[C@@H](c2cc(N(C)C)nc(C[N@H+](C)Cc3ccc(F)cc3)n2)CC1=O ZINC000019697383 558964990 /nfs/dbraw/zinc/96/49/90/558964990.db2.gz PSZMGHOOTAEYGL-KRWDZBQOSA-N 1 2 415.513 2.276 40 0 HEABLO COCCN1C[C@@H](c2cc(N(C)C)nc(C[N@@H+](C)Cc3ccc(F)cc3)n2)CC1=O ZINC000019697383 558964993 /nfs/dbraw/zinc/96/49/93/558964993.db2.gz PSZMGHOOTAEYGL-KRWDZBQOSA-N 1 2 415.513 2.276 40 0 HEABLO O=C(Nc1cccnc1)[C@@H]1CCS(=O)(=O)[C@@H]2C[N@H+](Cc3ccc(F)cc3)C[C@@H]21 ZINC000096251058 559105162 /nfs/dbraw/zinc/10/51/62/559105162.db2.gz MMZFPGQGCWIRCR-GUDVDZBRSA-N 1 2 403.479 2.095 40 0 HEABLO O=C(Nc1cccnc1)[C@@H]1CCS(=O)(=O)[C@@H]2C[N@@H+](Cc3ccc(F)cc3)C[C@@H]21 ZINC000096251058 559105163 /nfs/dbraw/zinc/10/51/63/559105163.db2.gz MMZFPGQGCWIRCR-GUDVDZBRSA-N 1 2 403.479 2.095 40 0 HEABLO O=S1(=O)Cc2cnc(NCC3CC3)nc2[C@H]2C[N@@H+](Cc3ccc(F)cc3)C[C@H]21 ZINC000096251925 559105505 /nfs/dbraw/zinc/10/55/05/559105505.db2.gz QEBPUTCALIMDCH-ZWKOTPCHSA-N 1 2 402.495 2.334 40 0 HEABLO O=S1(=O)Cc2cnc(NCC3CC3)nc2[C@H]2C[N@H+](Cc3ccc(F)cc3)C[C@H]21 ZINC000096251925 559105507 /nfs/dbraw/zinc/10/55/07/559105507.db2.gz QEBPUTCALIMDCH-ZWKOTPCHSA-N 1 2 402.495 2.334 40 0 HEABLO Cc1noc(C)c1C[N@@H+]1C[C@@H]2[C@H](C1)Oc1cc(-c3cnn(C)c3)ccc1C(=O)N2C ZINC000514289412 560032456 /nfs/dbraw/zinc/03/24/56/560032456.db2.gz KIEWJWHTICYIQS-CTNGQTDRSA-N 1 2 407.474 2.409 40 0 biogenic,in-vitro HEABLO Cc1noc(C)c1C[N@H+]1C[C@@H]2[C@H](C1)Oc1cc(-c3cnn(C)c3)ccc1C(=O)N2C ZINC000514289412 560032458 /nfs/dbraw/zinc/03/24/58/560032458.db2.gz KIEWJWHTICYIQS-CTNGQTDRSA-N 1 2 407.474 2.409 40 0 biogenic,in-vitro HEABLO CCOC(=O)Cn1nnnc1C[N@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000000926237 560556857 /nfs/dbraw/zinc/55/68/57/560556857.db2.gz MYEUWPMHIJSEMQ-UHFFFAOYSA-N 1 2 424.505 2.331 40 0 HEABLO CCOC(=O)Cn1nnnc1C[N@@H+](Cc1cc2ccc(C)cc2[nH]c1=O)C1CCCC1 ZINC000000926237 560556859 /nfs/dbraw/zinc/55/68/59/560556859.db2.gz MYEUWPMHIJSEMQ-UHFFFAOYSA-N 1 2 424.505 2.331 40 0 HEABLO COCCn1nnnc1[C@H](c1cc2ccc(OC)cc2[nH]c1=O)[NH+]1CCCCCC1 ZINC000004212504 560603746 /nfs/dbraw/zinc/60/37/46/560603746.db2.gz JGEZECAFLRCGCJ-IBGZPJMESA-N 1 2 412.494 2.135 40 0 HEABLO CCOC(=O)[C@@]1(Cc2ccc(O)cc2)[NH2+][C@@H](c2ccccc2C)[C@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000100420425 560724539 /nfs/dbraw/zinc/72/45/39/560724539.db2.gz DGAIGWIEGQQYBQ-VKDGWMQASA-N 1 2 422.481 2.121 40 0 HEABLO Cc1[nH+]c2ccccc2n1CCCC(=O)N1C[C@@H](O)[C@@H](Cc2cn3ccnc3cn2)C1 ZINC000257210335 568779199 /nfs/dbraw/zinc/77/91/99/568779199.db2.gz BUENSYXXJCTRNY-LAUBAEHRSA-N 1 2 418.501 2.230 40 0 HEABLO CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H](N(C)C(=O)CCn2cc[nH+]c2)CC1 ZINC000257295157 568802919 /nfs/dbraw/zinc/80/29/19/568802919.db2.gz QXEZIKQOLKVHAP-QNWVGRARSA-N 1 2 412.534 2.109 40 0 HEABLO Cc1cccc(Nc2ccc([C@H]3C[N@H+](CCC(=O)N4CCOCC4)CCO3)nc2)n1 ZINC000257317974 568809567 /nfs/dbraw/zinc/80/95/67/568809567.db2.gz VLYQNOMFAWBSCZ-HXUWFJFHSA-N 1 2 411.506 2.151 40 0 HEABLO Cc1cccc(Nc2ccc([C@H]3C[N@@H+](CCC(=O)N4CCOCC4)CCO3)nc2)n1 ZINC000257317974 568809568 /nfs/dbraw/zinc/80/95/68/568809568.db2.gz VLYQNOMFAWBSCZ-HXUWFJFHSA-N 1 2 411.506 2.151 40 0 HEABLO COc1ccc(-c2ccc3c([C@@H]4C[N@H+](Cc5cnn(C)c5)CCN4C)nnn3c2)cn1 ZINC000306137503 568899420 /nfs/dbraw/zinc/89/94/20/568899420.db2.gz QXXATCGPNCVLSO-FQEVSTJZSA-N 1 2 418.505 2.022 40 0 HEABLO COc1ccc(-c2ccc3c([C@@H]4C[N@@H+](Cc5cnn(C)c5)CCN4C)nnn3c2)cn1 ZINC000306137503 568899421 /nfs/dbraw/zinc/89/94/21/568899421.db2.gz QXXATCGPNCVLSO-FQEVSTJZSA-N 1 2 418.505 2.022 40 0 HEABLO COc1ccc(OC[C@H](O)C[N@H+](Cc2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229480 569114383 /nfs/dbraw/zinc/11/43/83/569114383.db2.gz YVUDWFKLABXDCR-VQTJNVASSA-N 1 2 419.543 2.433 40 0 HEABLO COc1ccc(OC[C@H](O)C[N@@H+](Cc2ccc(C)cc2)[C@H]2CCS(=O)(=O)C2)cc1 ZINC000245229480 569114384 /nfs/dbraw/zinc/11/43/84/569114384.db2.gz YVUDWFKLABXDCR-VQTJNVASSA-N 1 2 419.543 2.433 40 0 HEABLO CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2C[N@H+](CC3=CCCOC3)CCO2)n1 ZINC000019692963 569346278 /nfs/dbraw/zinc/34/62/78/569346278.db2.gz GGVYMTSXVKYRJA-HXUWFJFHSA-N 1 2 423.517 2.029 40 0 HEABLO CN(C)c1ncc(-c2ccc(C(N)=O)cc2)c([C@H]2C[N@@H+](CC3=CCCOC3)CCO2)n1 ZINC000019692963 569346279 /nfs/dbraw/zinc/34/62/79/569346279.db2.gz GGVYMTSXVKYRJA-HXUWFJFHSA-N 1 2 423.517 2.029 40 0 HEABLO NC(=O)c1[nH]c([C@@H]2CCC[N@H+](CC(=O)Nc3nccs3)C2)nc1-c1ccccc1 ZINC000019698907 569346915 /nfs/dbraw/zinc/34/69/15/569346915.db2.gz RMRGUAMABHHPBH-CQSZACIVSA-N 1 2 410.503 2.450 40 0 HEABLO NC(=O)c1[nH]c([C@@H]2CCC[N@@H+](CC(=O)Nc3nccs3)C2)nc1-c1ccccc1 ZINC000019698907 569346916 /nfs/dbraw/zinc/34/69/16/569346916.db2.gz RMRGUAMABHHPBH-CQSZACIVSA-N 1 2 410.503 2.450 40 0 HEABLO