smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccccc1Nc1c2ccc(NC(=O)CC[NH+]3CCCC3)cc2nc2ccc(NC(=O)CC[NH+]3CCCC3)cc21 ZINC000027517865 561861561 /nfs/dbraw/zinc/86/15/61/561861561.db2.gz KOHPNGIGRYIEPJ-UHFFFAOYSA-N 2 1 565.722 5.563 1 10 KKCFMP COc1ccccc1N1CC[NH+](CCCn2cc(CCCC[N@H+]3CCc4cc(O)c(O)cc4[C@H](c4cccc(C)c4)C3)nn2)CC1 ZINC000049722954 562672729 /nfs/dbraw/zinc/67/27/29/562672729.db2.gz JQGRSOUGXXQUQI-XIFFEERXSA-N 2 1 624.830 5.232 1 10 KKCFMP CC[NH2+][C@@H]1C=C[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CC1(c3cc[nH+]c(N)c3)CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592622 291941705 /nfs/dbraw/zinc/94/17/05/291941705.db2.gz ULBRFHHWYKWSCY-HKEBJQNPSA-N 2 1 655.836 5.665 1 10 biogenic,in-vitro KKCFMP CSc1ccccc1Nc1c2ccc(NC(=O)CC[NH+]3CCCC3)cc2nc2cc(NC(=O)CC[NH+]3CCCC3)ccc21 ZINC000027519149 561862883 /nfs/dbraw/zinc/86/28/83/561862883.db2.gz YBLQZFLNLALBCW-UHFFFAOYSA-N 2 1 596.801 6.702 1 10 KKCFMP COc1ccccc1N1CC[NH+](CCCn2cc(CCCC[N@H+]3CCc4cc(O)c(O)cc4[C@@H](c4cccc(C)c4)C3)nn2)CC1 ZINC000049722955 562672745 /nfs/dbraw/zinc/67/27/45/562672745.db2.gz JQGRSOUGXXQUQI-MGBGTMOVSA-N 2 1 624.830 5.232 1 10 KKCFMP C[N@@H+](CCCNc1c2ccccc2[nH+]c2c1CCCC2)CCC[NH2+]Cc1cc(Cl)c2cccnc2c1[O-] ZINC000053243664 562696828 /nfs/dbraw/zinc/69/68/28/562696828.db2.gz PAIAUVBTMGLHFA-UHFFFAOYSA-N 2 1 518.105 5.935 1 10 KKCFMP C[N+](C)(C)Cc1cc(-c2c3ccc(cc4ccc([nH]4)c(-c4ccc(O)c(C[N+](C)(C)C)c4)c4ccc(cc5ccc2[nH]5)n4)n3)ccc1O ZINC000043328105 562647830 /nfs/dbraw/zinc/64/78/30/562647830.db2.gz ZDNAGIVCJDYDRU-UHFFFAOYSA-P 2 1 638.816 8.028 1 10 KKCFMP O=C(CCCCC(=O)[N+]1([O-])CCCCC1)Nc1ccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCC4)ccc32)cc1 ZINC000095538161 562754518 /nfs/dbraw/zinc/75/45/18/562754518.db2.gz DNLSELMHAILQJI-UHFFFAOYSA-N 2 1 776.983 7.504 1 10 KKCFMP CC[NH2+][C@@H]1C=C2C=CCC[C@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CC1(c3cc[nH+]c(N)c3)CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592605 565147939 /nfs/dbraw/zinc/14/79/39/565147939.db2.gz WDETXOJHNJWJSR-CZIXMYMTSA-N 2 1 679.858 5.976 1 10 biogenic,in-vitro KKCFMP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCC[N@@H+](C)CCCNc3ccc4ncn5c4c3c(=O)c3ccccc35)c2c1 ZINC000005543910 561696476 /nfs/dbraw/zinc/69/64/76/561696476.db2.gz URNPZPRBVNQCKG-UHFFFAOYSA-N 2 1 605.142 7.038 1 10 KKCFMP CN(C)c1ccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCCC4)ccc32)cc1 ZINC000028878780 561976208 /nfs/dbraw/zinc/97/62/08/561976208.db2.gz KDARGJAOMHYKPC-UHFFFAOYSA-N 2 1 621.830 6.827 1 10 KKCFMP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)CC[NH+]3CCOCC3)c2c1 ZINC000095544680 562757817 /nfs/dbraw/zinc/75/78/17/562757817.db2.gz ZDFKTNAVCXPSOE-UHFFFAOYSA-N 3 1 755.747 8.269 1 10 KKCFMP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCN(CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)C(=O)CCN3CC[NH+](C)CC3)c2c1 ZINC000095614494 562786643 /nfs/dbraw/zinc/78/66/43/562786643.db2.gz IGFSGWUQCQQTLO-UHFFFAOYSA-N 3 1 768.790 8.184 1 10 KKCFMP CCOC(=O)c1c(CCCOc2cccc3ccccc32)c2cccc(-c3c(C)nn(C)c3COc3ccc(N4CC[NH2+]CC4)cc3)c2n1CC[NH+]1CCOCC1 ZINC000299864509 562894099 /nfs/dbraw/zinc/89/40/99/562894099.db2.gz ROIUCPMHEWDTOL-UHFFFAOYSA-N 2 1 770.975 7.013 1 10 KKCFMP O=C(CC[NH+]1CCCC1)Nc1ccc2c(c1)nc1ccc(NC(=O)CC[NH+]3CCCC3)cc1c2Nc1ccccc1 ZINC000027517864 561861551 /nfs/dbraw/zinc/86/15/51/561861551.db2.gz ZNKVPVOXPBSQNP-UHFFFAOYSA-N 2 1 550.707 5.980 1 10 KKCFMP Nc1ccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3ccc(NC(=O)CC[NH+]4CCCC4)cc32)cc1 ZINC000027519049 561862873 /nfs/dbraw/zinc/86/28/73/561862873.db2.gz IHUXQPBXHKKVJC-UHFFFAOYSA-N 2 1 565.722 5.563 1 10 KKCFMP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[N@H+](CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)Cc3cccs3)c2c1 ZINC000028642710 561943617 /nfs/dbraw/zinc/94/36/17/561943617.db2.gz LBWSEAJRPCWTMF-UHFFFAOYSA-N 3 1 724.758 10.671 1 10 KKCFMP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[N@H+](CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)Cc3ccoc3)c2c1 ZINC000028642581 561943696 /nfs/dbraw/zinc/94/36/96/561943696.db2.gz HAIIIAQCMZGKEH-UHFFFAOYSA-N 3 1 708.690 10.203 1 10 KKCFMP CCC[N@@H+](CCCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21)CCCNc1c2ccc(Cl)cc2[nH+]c2ccc(OC)cc21 ZINC000029056894 561995226 /nfs/dbraw/zinc/99/52/26/561995226.db2.gz LIPNLLAVCDRLGB-UHFFFAOYSA-N 3 1 670.685 9.820 1 10 KKCFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@H]6C[C@]7(CC)CCC[N@@H+]8CCc9c%10ccccc%10n6c9[C@@H]87)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000049807824 562686484 /nfs/dbraw/zinc/68/64/84/562686484.db2.gz JLWUAVMKUSVYBM-DOOJHXRUSA-N 2 1 630.833 6.964 1 10 KKCFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@H]6C[C@]7(CC)CCC[N@H+]8CCc9c%10ccccc%10n6c9[C@@H]87)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000049807824 562686485 /nfs/dbraw/zinc/68/64/85/562686485.db2.gz JLWUAVMKUSVYBM-DOOJHXRUSA-N 2 1 630.833 6.964 1 10 KKCFMP CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@H]6C[C@]7(CC)CCC[NH+]8CCc9c%10ccccc%10n6c9[C@@H]87)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000049807824 562686486 /nfs/dbraw/zinc/68/64/86/562686486.db2.gz JLWUAVMKUSVYBM-DOOJHXRUSA-N 2 1 630.833 6.964 1 10 KKCFMP CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@H]6C[C@]7(CC)CCC[NH+]8CCc9c%10ccccc%10n6c9[C@@H]87)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000049807824 562686487 /nfs/dbraw/zinc/68/64/87/562686487.db2.gz JLWUAVMKUSVYBM-DOOJHXRUSA-N 2 1 630.833 6.964 1 10 KKCFMP CC[NH+](CC)CCNC(=O)c1cccc2c(Nc3cc(I)c(NS(C)(=O)=O)cc3OC)c3ccccc3[nH+]c12 ZINC000049899633 562693289 /nfs/dbraw/zinc/69/32/89/562693289.db2.gz DHMOBWAQIMNXPP-UHFFFAOYSA-N 2 1 661.566 5.188 1 10 KKCFMP C/C=C1/C[N+]2(C)CCc3c4c(ccc(O)c4[C@@H]4C[C@@]5(CC)CCC[N@@H+]6CCc7c8ccccc8n4c7[C@H]65)[nH]c3[C@H]2C[C@@H]1CCO ZINC000071341638 717133206 /nfs/dbraw/zinc/13/32/06/717133206.db2.gz VOTSDECPXOPQEF-FXTBNGBVSA-O 2 1 605.847 7.303 1 10 KKCFMP C/C=C1/C[N+]2(C)CCc3c4c(ccc(O)c4[C@@H]4C[C@@]5(CC)CCC[N@H+]6CCc7c8ccccc8n4c7[C@H]65)[nH]c3[C@H]2C[C@@H]1CCO ZINC000071341638 717133207 /nfs/dbraw/zinc/13/32/07/717133207.db2.gz VOTSDECPXOPQEF-FXTBNGBVSA-O 2 1 605.847 7.303 1 10 KKCFMP OCC[N@H+](CCCNc1c2ccccc2[nH+]c2ccccc21)CCCNc1c2ccccc2[nH+]c2c1CCCC2 ZINC000028112655 561903251 /nfs/dbraw/zinc/90/32/51/561903251.db2.gz AOGQLQNSBYGTMC-UHFFFAOYSA-N 3 1 533.720 6.414 1 10 KKCFMP O=C(CCC[NH+]1CCCC1)Nc1ccc2c(c1)nc1cc(NC(=O)CCC[NH+]3CCCC3)ccc1c2Nc1ccc(NC(=O)CC[NH+]2CCCC2)cc1 ZINC000028567008 561936603 /nfs/dbraw/zinc/93/66/03/561936603.db2.gz NCHMNXXGXAICBE-UHFFFAOYSA-N 3 1 718.947 7.185 1 10 KKCFMP CC(C)[N@H+]1C[C@H](C(=O)N2CCN(C3(C[NH2+]Cc4ccc(N(C)C)cc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953992 561982753 /nfs/dbraw/zinc/98/27/53/561982753.db2.gz DZVVHXRWRSSYLZ-ZWXJPIIXSA-N 2 1 580.261 5.467 1 10 KKCFMP C[NH+]1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(O)c(O)ccc3C[C@H]5[N@H+](C)CC4)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000044306425 562653710 /nfs/dbraw/zinc/65/37/10/562653710.db2.gz GJLNFWNMAQBYPC-LOYHVIPDSA-N 2 1 636.745 5.488 1 10 in-vivo KKCFMP C[NH+]1CCc2cc(OCCOCCOc3cc4c5c(c3)-c3c(O)c(O)ccc3C[C@H]5[N@@H+](C)CC4)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000044306425 562653711 /nfs/dbraw/zinc/65/37/11/562653711.db2.gz GJLNFWNMAQBYPC-LOYHVIPDSA-N 2 1 636.745 5.488 1 10 in-vivo KKCFMP O=C(CC[NH+]1CCCC1)Nc1ccc2c(c1)nc1cc(NC(=O)CC[NH+]3CCCC3)ccc1c2Nc1ccc(F)cc1 ZINC000089723065 562753661 /nfs/dbraw/zinc/75/36/61/562753661.db2.gz LQGJGUQFBRHVRA-UHFFFAOYSA-N 2 1 568.697 6.120 1 10 KKCFMP CC[C@]12C=C[C@@H](c3cc4c(cc3O)NC3=C(C(=O)OC)C[C@]5(CC)C=CC[N@@H+]6CC[C@]43[C@@H]65)[NH+]3CC[C@@]4(c5ccc(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596054 562846684 /nfs/dbraw/zinc/84/66/84/562846684.db2.gz PXSZDFVNDBJNJT-XKDADYKASA-N 2 1 702.852 5.908 1 10 KKCFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@H]6C=C[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[N@@H+]6[C@H]97)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596054 562846685 /nfs/dbraw/zinc/84/66/85/562846685.db2.gz PXSZDFVNDBJNJT-XKDADYKASA-N 2 1 702.852 5.908 1 10 KKCFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@H]6C=C[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[N@H+]6[C@H]97)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596054 562846686 /nfs/dbraw/zinc/84/66/86/562846686.db2.gz PXSZDFVNDBJNJT-XKDADYKASA-N 2 1 702.852 5.908 1 10 KKCFMP c1ccc2c(c1)CCc1ccccc1N2CCC[NH+]1CCN(CCNc2c3ccccc3[nH+]c3ccccc32)CC1 ZINC000043150971 562646404 /nfs/dbraw/zinc/64/64/04/562646404.db2.gz OGBCUZPRUIHGDG-UHFFFAOYSA-N 2 1 541.743 6.745 1 10 KKCFMP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCN3CC[NH+](CCCN4c5ccccc5CCc5ccccc54)CC3)c2c1 ZINC000043543885 562649497 /nfs/dbraw/zinc/64/94/97/562649497.db2.gz DGAKTTSHHVISEQ-UHFFFAOYSA-N 2 1 620.241 7.797 1 10 KKCFMP CC[NH+]1CCN(c2nc(Nc3ccccc3)nc(Nc3ccc(Nc4c5ccc(Cl)cc5[nH+]c5ccc(OC)cc54)cc3)n2)CC1 ZINC000049780246 562681511 /nfs/dbraw/zinc/68/15/11/562681511.db2.gz XIYCKIRMCVULSY-UHFFFAOYSA-N 2 1 632.172 7.608 1 10 KKCFMP CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@H]6C[C@]78c9ccccc9N[C@@]79CC[C@]7(C=CC[NH+]6[C@H]87)C[C@H]9C(=O)OC)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310408 562854822 /nfs/dbraw/zinc/85/48/22/562854822.db2.gz NDMDKGFUSZTFFJ-SFEAUGSQSA-N 2 1 686.853 5.687 1 10 KKCFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@H]6C[C@]78c9ccccc9N[C@@]79CC[C@]7(C=CC[N@H+]6[C@H]87)C[C@H]9C(=O)OC)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310408 562854823 /nfs/dbraw/zinc/85/48/23/562854823.db2.gz NDMDKGFUSZTFFJ-SFEAUGSQSA-N 2 1 686.853 5.687 1 10 KKCFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@H]6C[C@]78c9ccccc9N[C@@]79CC[C@]7(C=CC[N@@H+]6[C@H]87)C[C@H]9C(=O)OC)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310408 562854824 /nfs/dbraw/zinc/85/48/24/562854824.db2.gz NDMDKGFUSZTFFJ-SFEAUGSQSA-N 2 1 686.853 5.687 1 10 KKCFMP C[n+]1ccc(-c2c3ccc(n3)c(-c3cc[n+](C)cc3)c3ccc([nH]3)c(-c3cc[n+](C)cc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 ZINC000027518761 561862470 /nfs/dbraw/zinc/86/24/70/561862470.db2.gz XQVGTZGCVGMMGP-UHFFFAOYSA-O 3 1 662.821 8.012 1 10 KKCFMP CN(C)c1cccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCC4)ccc32)c1 ZINC000027519078 561862895 /nfs/dbraw/zinc/86/28/95/561862895.db2.gz YCFCIZUOTBKURN-UHFFFAOYSA-N 2 1 593.776 6.046 1 10 KKCFMP CC[n+]1ccc(-c2c3ccc(n3)c(-c3cc[n+](CC)cc3)c3ccc([nH]3)c(-c3cc[n+](CC)cc3)c3ccc(n3)c(-c3cc[n+](CC)cc3)c3ccc2[nH]3)cc1 ZINC000027519915 561863292 /nfs/dbraw/zinc/86/32/92/561863292.db2.gz IXTBSPBWUDCDBO-UHFFFAOYSA-O 4 1 734.952 8.768 1 10 KKCFMP O=C(CC[NH+]1CCCC1)Nc1ccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCC4)ccc32)cc1 ZINC000028567124 561936612 /nfs/dbraw/zinc/93/66/12/561936612.db2.gz WHGDFNLNGDQEPW-UHFFFAOYSA-N 3 1 690.893 6.405 1 10 KKCFMP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[N@H+](CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)Cc3ccsc3)c2c1 ZINC000028642712 561943834 /nfs/dbraw/zinc/94/38/34/561943834.db2.gz SHIOTDJDYPVMLZ-UHFFFAOYSA-N 3 1 724.758 10.671 1 10 KKCFMP c1ccc(N(CCC[NH+]2CCN(CCNc3c4ccccc4[nH+]c4ccccc43)CC2)c2ccccc2)cc1 ZINC000040764162 562079482 /nfs/dbraw/zinc/07/94/82/562079482.db2.gz OABAOAIXGOPYON-UHFFFAOYSA-N 2 1 515.705 6.646 1 10 KKCFMP Cc1cccc([C@@H]2C[N@@H+](CCCc3cn(CCC[NH+]4CCN(c5nsc6ccccc65)CC4)nn3)CCc3cc(O)c(O)cc32)c1 ZINC000049744848 562673530 /nfs/dbraw/zinc/67/35/30/562673530.db2.gz DQLPWXJRZDXPLZ-YTTGMZPUSA-N 2 1 637.854 5.443 1 10 KKCFMP CC[NH+]1CCN(c2nc(Nc3ccc(F)cc3)nc(Nc3ccc(Nc4c5ccc(Cl)cc5[nH+]c5ccc(OC)cc54)cc3)n2)CC1 ZINC000049836494 562687934 /nfs/dbraw/zinc/68/79/34/562687934.db2.gz GQOHPMBUPYHDSZ-UHFFFAOYSA-N 2 1 650.162 7.747 1 10 KKCFMP O=C1c2ccccc2-c2c1c1ccccc1c(=O)n2CCC[NH2+]CC[NH2+]CCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2 ZINC000049938398 562695283 /nfs/dbraw/zinc/69/52/83/562695283.db2.gz OJCIURKEGYVWJE-UHFFFAOYSA-N 2 1 634.736 5.399 1 10 KKCFMP Oc1c(C[NH2+]CCCCCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc(Cl)c2cccnc12 ZINC000053229889 562696640 /nfs/dbraw/zinc/69/66/40/562696640.db2.gz DSVGABQSFGDRNF-UHFFFAOYSA-N 2 1 573.225 9.124 1 10 KKCFMP Oc1c(C[NH2+]CCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc(Cl)c2cccnc12 ZINC000053246942 562696979 /nfs/dbraw/zinc/69/69/79/562696979.db2.gz WBQRDKIQMPMEDD-UHFFFAOYSA-N 2 1 531.144 7.953 1 10 KKCFMP CSc1cccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCC4)ccc32)c1 ZINC000089723063 562753588 /nfs/dbraw/zinc/75/35/88/562753588.db2.gz UIGJUBXBKNCIIG-UHFFFAOYSA-N 2 1 596.801 6.702 1 10 KKCFMP COc1ccc2cc1Oc1cc3c(cc1OC)CC[NH+](C)[C@H]3Cc1ccc(cc1)COc1c(O)c3c(cc1OC)CC[N@H+](C)[C@H]3C2 ZINC000169357014 562863889 /nfs/dbraw/zinc/86/38/89/562863889.db2.gz MQZWKVWAJXYNKC-KYJUHHDHSA-N 2 1 622.762 6.646 1 10 KKCFMP COc1ccc2cc1Oc1cc3c(cc1OC)CC[N@@H+](C)[C@H]3Cc1ccc(cc1)COc1c(O)c3c(cc1OC)CC[NH+](C)[C@H]3C2 ZINC000169357014 562863890 /nfs/dbraw/zinc/86/38/90/562863890.db2.gz MQZWKVWAJXYNKC-KYJUHHDHSA-N 2 1 622.762 6.646 1 10 KKCFMP COc1ccc2cc1Oc1cc3c(cc1OC)CC[N@H+](C)[C@H]3Cc1ccc(cc1)COc1c(O)c3c(cc1OC)CC[NH+](C)[C@H]3C2 ZINC000169357014 562863891 /nfs/dbraw/zinc/86/38/91/562863891.db2.gz MQZWKVWAJXYNKC-KYJUHHDHSA-N 2 1 622.762 6.646 1 10 KKCFMP Cn1ccc2c3ccccc3nc-2c1C1=C[C@@]2(O)CC/C=C\CCCC[N@H+]3CC[C@@H]1[C@]1(C[C@@H]4C=CCCCC[NH+]4[C@H]12)C3 ZINC000377820937 562896157 /nfs/dbraw/zinc/89/61/57/562896157.db2.gz XSWRGRVWQZJKQT-FWOCMLHMSA-N 2 1 562.802 6.818 1 10 KKCFMP Cn1ccc2c3ccccc3nc-2c1C1=C[C@@]2(O)CC/C=C\CCCC[NH+]3CC[C@@H]1[C@]1(C[C@@H]4C=CCCCC[N@@H+]4[C@H]12)C3 ZINC000377820937 562896158 /nfs/dbraw/zinc/89/61/58/562896158.db2.gz XSWRGRVWQZJKQT-FWOCMLHMSA-N 2 1 562.802 6.818 1 10 KKCFMP Cn1ccc2c3ccccc3nc-2c1C1=C[C@@]2(O)CC/C=C\CCCC[NH+]3CC[C@@H]1[C@]1(C[C@@H]4C=CCCCC[N@H+]4[C@H]12)C3 ZINC000377820937 562896159 /nfs/dbraw/zinc/89/61/59/562896159.db2.gz XSWRGRVWQZJKQT-FWOCMLHMSA-N 2 1 562.802 6.818 1 10 KKCFMP C[NH2+]Cc1cc(CCC(O)=CC(=O)C2=C(CNC3=[NH+]CC=C3)Cc3[nH]ccc3[C@@H]2CCCCc2cccc(O)c2)cc(OC)c1O ZINC000085626944 565160278 /nfs/dbraw/zinc/16/02/78/565160278.db2.gz XZAPHXISWCHOMV-NWWLCHBLSA-N 2 1 622.766 5.837 1 10 biogenic,in-vitro KKCFMP CN(C)c1ccc(Nc2c3ccc(NC(=O)CCCC[NH+]4CCCC4)cc3nc3cc(NC(=O)CCCC[NH+]4CCCC4)ccc32)cc1 ZINC000028568108 561937090 /nfs/dbraw/zinc/93/70/90/561937090.db2.gz JANBDPPHVAVVMX-UHFFFAOYSA-N 2 1 649.884 7.607 1 10 KKCFMP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[N@H+](CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)Cc3ccco3)c2c1 ZINC000028641195 561943203 /nfs/dbraw/zinc/94/32/03/561943203.db2.gz ZCGJIXWJXBYPIB-UHFFFAOYSA-N 3 1 708.690 10.203 1 10 KKCFMP C[N@@H+](CC/C=C1\c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCCC[NH+]2CCCCC2)cc1 ZINC000040862160 562080803 /nfs/dbraw/zinc/08/08/03/562080803.db2.gz DSRXHDAICZGTCK-ORBVJSQLSA-N 2 1 533.181 8.013 1 10 in-vitro KKCFMP CC[C@H]1C[N@H+]2CC[C@@H]3c4ccc(O)c([C@@H]5CCC[NH+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000049881854 562691181 /nfs/dbraw/zinc/69/11/81/562691181.db2.gz MHIOYLXTHAIJLU-SPEWGCNSSA-N 2 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[NH+]2CC[C@@H]3c4ccc(O)c([C@@H]5CCC[N@@H+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000049881854 562691182 /nfs/dbraw/zinc/69/11/82/562691182.db2.gz MHIOYLXTHAIJLU-SPEWGCNSSA-N 2 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[NH+]2CC[C@@H]3c4ccc(O)c([C@@H]5CCC[N@H+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000049881854 562691183 /nfs/dbraw/zinc/69/11/83/562691183.db2.gz MHIOYLXTHAIJLU-SPEWGCNSSA-N 2 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[N@@H+]2CC[C@@H]3c4ccc(O)c([C@@H]5CCC[NH+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000049881854 562691184 /nfs/dbraw/zinc/69/11/84/562691184.db2.gz MHIOYLXTHAIJLU-SPEWGCNSSA-N 3 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[N@H+]2CC[C@@H]3c4ccc(O)c([C@@H]5CCC[NH+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000049881854 562691185 /nfs/dbraw/zinc/69/11/85/562691185.db2.gz MHIOYLXTHAIJLU-SPEWGCNSSA-N 3 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[NH+]2CC[C@@H]3c4ccc(O)c([C@@H]5CCC[N@@H+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000049881854 562691186 /nfs/dbraw/zinc/69/11/86/562691186.db2.gz MHIOYLXTHAIJLU-SPEWGCNSSA-N 3 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[NH+]2CC[C@@H]3c4ccc(O)c([C@@H]5CCC[N@H+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000049881854 562691187 /nfs/dbraw/zinc/69/11/87/562691187.db2.gz MHIOYLXTHAIJLU-SPEWGCNSSA-N 3 1 553.795 6.258 1 10 KKCFMP CCC[NH+](CCCCCC[N@H+](CCC)CCOc1ccccc1OC)[C@H]1CCc2c(O)c(O)ccc2C1 ZINC000026674401 561813523 /nfs/dbraw/zinc/81/35/23/561813523.db2.gz OMQFHIBADXAGRQ-SANMLTNESA-N 2 1 512.735 6.027 1 10 KKCFMP CCC[NH+](CCCCCC[N@H+](CCC)[C@H]1CCc2c(O)c(O)ccc2C1)CCOc1ccccc1OC ZINC000026674401 561813525 /nfs/dbraw/zinc/81/35/25/561813525.db2.gz OMQFHIBADXAGRQ-SANMLTNESA-N 2 1 512.735 6.027 1 10 KKCFMP CCC[NH+](CCCCCC[N@@H+](CCC)[C@H]1CCc2c(O)c(O)ccc2C1)CCOc1ccccc1OC ZINC000026674401 561813526 /nfs/dbraw/zinc/81/35/26/561813526.db2.gz OMQFHIBADXAGRQ-SANMLTNESA-N 2 1 512.735 6.027 1 10 KKCFMP CN(C)c1ccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3ccc(NC(=O)CC[NH+]4CCCC4)cc32)cc1 ZINC000027518281 561862149 /nfs/dbraw/zinc/86/21/49/561862149.db2.gz IRDQGCHNDFZCAF-UHFFFAOYSA-N 2 1 593.776 6.046 1 10 KKCFMP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[N@H+](CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)cc43)CC3CC3)c2c1 ZINC000028640550 561942926 /nfs/dbraw/zinc/94/29/26/561942926.db2.gz RNDDDIAUZJAXJC-UHFFFAOYSA-N 3 1 682.696 9.820 1 10 KKCFMP O=C(Nc1cc(C[NH+]2CCCC2)c(O)c(C[NH+]2CCCC2)c1)c1cc(Br)sc1Br ZINC000028765418 561959523 /nfs/dbraw/zinc/95/95/23/561959523.db2.gz QEFXGWYLORXXQC-UHFFFAOYSA-N 2 1 543.325 5.423 1 10 KKCFMP c1ccc(N(CCC[NH+]2CCN(CCCNc3c4ccccc4[nH+]c4ccccc43)CC2)c2ccccc2)cc1 ZINC000040576076 562078297 /nfs/dbraw/zinc/07/82/97/562078297.db2.gz VFVSERXNRCNWCG-UHFFFAOYSA-N 2 1 529.732 7.036 1 10 KKCFMP Oc1c(C[NH2+]CCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc(Cl)c2cccnc12 ZINC000053246939 562696919 /nfs/dbraw/zinc/69/69/19/562696919.db2.gz RQFGTWJDZSXAGU-UHFFFAOYSA-N 2 1 517.117 7.563 1 10 KKCFMP CC[NH2+][C@H]1CC[C@@H](CC)C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CC1(c3cc[nH+]c(N)c3)CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592623 565148488 /nfs/dbraw/zinc/14/84/88/565148488.db2.gz FYLYGUUQWKNSPN-RRSKBWESSA-N 2 1 657.852 5.889 1 10 biogenic,in-vitro KKCFMP CC[NH2+][C@H]1C[C@H]2C=CCC[C@@H]2C[C@H]1COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CC1(c3cc[nH+]c(N)c3)CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592608 519087258 /nfs/dbraw/zinc/08/72/58/519087258.db2.gz OXSKXFKMKWDRCI-QKQJFSDASA-N 2 1 681.874 6.055 1 10 biogenic,in-vitro KKCFMP Nc1ccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCC4)ccc32)cc1 ZINC000027520589 561863694 /nfs/dbraw/zinc/86/36/94/561863694.db2.gz HLLJBPYCYHVFKM-UHFFFAOYSA-N 2 1 565.722 5.563 1 10 KKCFMP O=C(CCCCC(=O)N1CCCC1)Nc1ccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCC4)ccc32)cc1 ZINC000028364205 561917235 /nfs/dbraw/zinc/91/72/35/561917235.db2.gz LEMJBKXSKVGUTP-UHFFFAOYSA-N 2 1 746.957 7.102 1 10 KKCFMP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCN3CC[NH+](CCCN(c4ccccc4)c4ccccc4)CC3)c2c1 ZINC000043532491 562649312 /nfs/dbraw/zinc/64/93/12/562649312.db2.gz LVNZBTYSQFCZQN-UHFFFAOYSA-N 2 1 594.203 7.698 1 10 KKCFMP c1ccc2c(c1)CCc1ccccc1N2CCC[NH+]1CCN(CCCNc2c3ccccc3[nH+]c3ccccc32)CC1 ZINC000043620455 562650264 /nfs/dbraw/zinc/65/02/64/562650264.db2.gz LVCSSHVDDZSJFQ-UHFFFAOYSA-N 2 1 555.770 7.135 1 10 KKCFMP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCN3CC[NH+](CCCN4c5ccccc5Sc5ccccc54)CC3)c2c1 ZINC000044306304 562653715 /nfs/dbraw/zinc/65/37/15/562653715.db2.gz XPYLJEYGJULWNO-UHFFFAOYSA-N 2 1 610.227 7.773 1 10 KKCFMP Cc1cccc([C@H]2C[N@@H+](CCCc3cn(CCC[NH+]4CCN(c5nsc6ccccc65)CC4)nn3)CCc3cc(O)c(O)cc32)c1 ZINC000049744850 562673560 /nfs/dbraw/zinc/67/35/60/562673560.db2.gz DQLPWXJRZDXPLZ-JGCGQSQUSA-N 2 1 637.854 5.443 1 10 KKCFMP CC[C@H]1C[N@H+]2CC[C@H]3c4ccc(O)c([C@@H]5CCC[NH+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000049881855 562691169 /nfs/dbraw/zinc/69/11/69/562691169.db2.gz MHIOYLXTHAIJLU-LPPTYEIRSA-N 2 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[NH+]2CC[C@H]3c4ccc(O)c([C@@H]5CCC[N@@H+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000049881855 562691170 /nfs/dbraw/zinc/69/11/70/562691170.db2.gz MHIOYLXTHAIJLU-LPPTYEIRSA-N 2 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[NH+]2CC[C@H]3c4ccc(O)c([C@@H]5CCC[N@H+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000049881855 562691171 /nfs/dbraw/zinc/69/11/71/562691171.db2.gz MHIOYLXTHAIJLU-LPPTYEIRSA-N 2 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[N@@H+]2CC[C@H]3c4ccc(O)c([C@@H]5CCC[NH+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000049881855 562691172 /nfs/dbraw/zinc/69/11/72/562691172.db2.gz MHIOYLXTHAIJLU-LPPTYEIRSA-N 3 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[N@H+]2CC[C@H]3c4ccc(O)c([C@@H]5CCC[NH+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000049881855 562691173 /nfs/dbraw/zinc/69/11/73/562691173.db2.gz MHIOYLXTHAIJLU-LPPTYEIRSA-N 3 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[NH+]2CC[C@H]3c4ccc(O)c([C@@H]5CCC[N@@H+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000049881855 562691174 /nfs/dbraw/zinc/69/11/74/562691174.db2.gz MHIOYLXTHAIJLU-LPPTYEIRSA-N 3 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[NH+]2CC[C@H]3c4ccc(O)c([C@@H]5CCC[N@H+]5C)c4N[C@@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000049881855 562691175 /nfs/dbraw/zinc/69/11/75/562691175.db2.gz MHIOYLXTHAIJLU-LPPTYEIRSA-N 3 1 553.795 6.258 1 10 KKCFMP Oc1c(C[NH2+]CCCCCCCCCCNc2c3ccccc3[nH+]c3c2CCCC3)cc(Cl)c2cccnc12 ZINC000053246960 562696942 /nfs/dbraw/zinc/69/69/42/562696942.db2.gz OKIANXJKSRLYBI-UHFFFAOYSA-N 2 1 545.171 8.343 1 10 KKCFMP CC[C@H]1C[N@H+]2CC[C@@H]3c4ccc(O)c([C@@H]5CCC[NH+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000058549834 562699181 /nfs/dbraw/zinc/69/91/81/562699181.db2.gz MHIOYLXTHAIJLU-MQFWUQEKSA-N 2 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[NH+]2CC[C@@H]3c4ccc(O)c([C@@H]5CCC[N@@H+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000058549834 562699182 /nfs/dbraw/zinc/69/91/82/562699182.db2.gz MHIOYLXTHAIJLU-MQFWUQEKSA-N 2 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[NH+]2CC[C@@H]3c4ccc(O)c([C@@H]5CCC[N@H+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000058549834 562699183 /nfs/dbraw/zinc/69/91/83/562699183.db2.gz MHIOYLXTHAIJLU-MQFWUQEKSA-N 2 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[N@@H+]2CC[C@@H]3c4ccc(O)c([C@@H]5CCC[NH+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000058549834 562699184 /nfs/dbraw/zinc/69/91/84/562699184.db2.gz MHIOYLXTHAIJLU-MQFWUQEKSA-N 3 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[N@H+]2CC[C@@H]3c4ccc(O)c([C@@H]5CCC[NH+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000058549834 562699185 /nfs/dbraw/zinc/69/91/85/562699185.db2.gz MHIOYLXTHAIJLU-MQFWUQEKSA-N 3 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[NH+]2CC[C@@H]3c4ccc(O)c([C@@H]5CCC[N@@H+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000058549834 562699186 /nfs/dbraw/zinc/69/91/86/562699186.db2.gz MHIOYLXTHAIJLU-MQFWUQEKSA-N 3 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[NH+]2CC[C@@H]3c4ccc(O)c([C@@H]5CCC[N@H+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000058549834 562699187 /nfs/dbraw/zinc/69/91/87/562699187.db2.gz MHIOYLXTHAIJLU-MQFWUQEKSA-N 3 1 553.795 6.258 1 10 KKCFMP CC(=O)c1ccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCC4)ccc32)cc1 ZINC000089723064 562753629 /nfs/dbraw/zinc/75/36/29/562753629.db2.gz MAPRDIJLMRLVKJ-UHFFFAOYSA-N 2 1 592.744 6.183 1 10 KKCFMP CN1CCN(C(=O)CCCCC(=O)Nc2ccc(Nc3c4ccc(NC(=O)CC[NH+]5CCCC5)cc4nc4cc(NC(=O)CC[NH+]5CCCC5)ccc43)cc2)CC1 ZINC000095606550 562782162 /nfs/dbraw/zinc/78/21/62/562782162.db2.gz KMACCIHWEXFGFT-UHFFFAOYSA-N 4 1 775.999 6.253 1 10 KKCFMP O=C(CCCCC(=O)N1CCOCC1)Nc1ccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCC4)ccc32)cc1 ZINC000095606516 562782171 /nfs/dbraw/zinc/78/21/71/562782171.db2.gz GKQXOIJRHCRZDH-UHFFFAOYSA-N 2 1 762.956 6.338 1 10 KKCFMP CC(=O)Nc1cccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCC4)ccc32)c1 ZINC000100921184 562808528 /nfs/dbraw/zinc/80/85/28/562808528.db2.gz MWDOKHARRXHUSQ-UHFFFAOYSA-N 2 1 607.759 5.939 1 10 KKCFMP Nc1cccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCC4)ccc32)c1 ZINC000027519076 561862909 /nfs/dbraw/zinc/86/29/09/561862909.db2.gz LGQRWLQSCUSJDT-UHFFFAOYSA-N 2 1 565.722 5.563 1 10 KKCFMP CN(C)c1ccc(Nc2c3ccc(NC(=O)CCC[NH+]4CCCC4)cc3nc3cc(NC(=O)CCC[NH+]4CCCC4)ccc32)cc1 ZINC000028567775 561936893 /nfs/dbraw/zinc/93/68/93/561936893.db2.gz XWLUQMHOSNAPOE-UHFFFAOYSA-N 2 1 621.830 6.827 1 10 KKCFMP CC(C)[NH+]1CCN(c2ccc(OCCC[NH+]3CCN(c4cccc(Cl)c4Cl)CC3)c(C(F)(F)F)c2)CC1 ZINC000049722858 562672582 /nfs/dbraw/zinc/67/25/82/562672582.db2.gz KOPSTRVWQHZJGH-UHFFFAOYSA-N 2 1 559.504 6.134 1 10 KKCFMP CC[C@]12C=C[C@H](c3cc4c(cc3O)NC3=C(C(=O)OC)C[C@]5(CC)C=CC[N@@H+]6CC[C@]43[C@@H]65)[NH+]3CC[C@@]4(c5ccc(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596048 562846662 /nfs/dbraw/zinc/84/66/62/562846662.db2.gz PXSZDFVNDBJNJT-MBRIJRMKSA-N 2 1 702.852 5.908 1 10 KKCFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@H]6C=C[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[N@@H+]6[C@H]97)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596048 562846663 /nfs/dbraw/zinc/84/66/63/562846663.db2.gz PXSZDFVNDBJNJT-MBRIJRMKSA-N 2 1 702.852 5.908 1 10 KKCFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@H]6C=C[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[N@H+]6[C@H]97)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000150596048 562846664 /nfs/dbraw/zinc/84/66/64/562846664.db2.gz PXSZDFVNDBJNJT-MBRIJRMKSA-N 2 1 702.852 5.908 1 10 KKCFMP CCc1c2cc3[nH]c(c(-c4cc[n+](C)cc4)c4[nH]c(cc5nc(c(-c6cc[n+](C)cc6)c(n2)c1C)c(C)c5CC)c(CC)c4C)c(C)c3CC ZINC000026575657 561799380 /nfs/dbraw/zinc/79/93/80/561799380.db2.gz SXDCLCFEBCKEBK-UHFFFAOYSA-O 2 1 662.926 9.336 1 10 KKCFMP CCc1c2cc3[nH]c(c(-c4cc[n+](C)cc4)c4nc(cc5[nH]c(c(-c6cc[n+](C)cc6)c(n2)c1C)c(C)c5CC)c(CC)c4C)c(C)c3CC ZINC000026575657 561799381 /nfs/dbraw/zinc/79/93/81/561799381.db2.gz SXDCLCFEBCKEBK-UHFFFAOYSA-O 2 1 662.926 9.336 1 10 KKCFMP CN(C)c1ccc(Nc2c3ccc(NC(=O)CCCCC[NH+]4CCCC4)cc3nc3cc(NC(=O)CCCCC[NH+]4CCCC4)ccc32)cc1 ZINC000028568222 561937220 /nfs/dbraw/zinc/93/72/20/561937220.db2.gz UVWHCKREVBVRRG-UHFFFAOYSA-N 2 1 677.938 8.387 1 10 KKCFMP C[NH+]1CCc2cc(OCCOc3cc4c5c(c3)-c3c(O)c(O)ccc3C[C@H]5[N@H+](C)CC4)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000044280648 562652903 /nfs/dbraw/zinc/65/29/03/562652903.db2.gz KWKONXOZQQYOJW-VSGBNLITSA-N 2 1 592.692 5.471 1 10 in-vivo KKCFMP C[NH+]1CCc2cc(OCCOc3cc4c5c(c3)-c3c(O)c(O)ccc3C[C@H]5[N@@H+](C)CC4)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 ZINC000044280648 562652904 /nfs/dbraw/zinc/65/29/04/562652904.db2.gz KWKONXOZQQYOJW-VSGBNLITSA-N 2 1 592.692 5.471 1 10 in-vivo KKCFMP COc1ccc(C[N@@H+](CCCCNc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)CCCNc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)cc1 ZINC000095540176 562755564 /nfs/dbraw/zinc/75/55/64/562755564.db2.gz CCHDTDXFWSNEIW-UHFFFAOYSA-N 3 1 748.755 10.619 1 10 KKCFMP CC[C@H]1C[N@H+]2CC[C@H]3c4ccc(O)c([C@@H]5CCC[NH+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000169291243 562851899 /nfs/dbraw/zinc/85/18/99/562851899.db2.gz MHIOYLXTHAIJLU-FDXOGDAKSA-N 3 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[NH+]2CC[C@H]3c4ccc(O)c([C@@H]5CCC[N@@H+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000169291243 562851900 /nfs/dbraw/zinc/85/19/00/562851900.db2.gz MHIOYLXTHAIJLU-FDXOGDAKSA-N 3 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[NH+]2CC[C@H]3c4ccc(O)c([C@@H]5CCC[N@H+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CCN1C ZINC000169291243 562851901 /nfs/dbraw/zinc/85/19/01/562851901.db2.gz MHIOYLXTHAIJLU-FDXOGDAKSA-N 3 1 553.795 6.258 1 10 KKCFMP CC[C@H]1C[N@@H+]2CC[C@H]3c4ccc(O)c([C@@H]5CCC[NH+]5C)c4N[C@H]3[C@@H]2C[C@@H]1C[C@H]1c2[nH]c3ccccc3c2CC[NH+]1C ZINC000169291243 562851902 /nfs/dbraw/zinc/85/19/02/562851902.db2.gz MHIOYLXTHAIJLU-FDXOGDAKSA-N 3 1 553.795 6.258 1 10 KKCFMP CC[C@]12C=CC[NH+]3CC[C@@]4(c5cc([C@@H]6[C@@H]7O[C@@H]7[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[N@H+]6[C@H]97)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310400 562854782 /nfs/dbraw/zinc/85/47/82/562854782.db2.gz LYIGHNVZRJJMOV-YGVQMNHXSA-N 2 1 718.851 5.120 1 10 KKCFMP CC[C@]12C=CC[N@H+]3CC[C@@]4(c5cc([C@@H]6[C@@H]7O[C@@H]7[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[NH+]6[C@H]97)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310400 562854783 /nfs/dbraw/zinc/85/47/83/562854783.db2.gz LYIGHNVZRJJMOV-YGVQMNHXSA-N 2 1 718.851 5.120 1 10 KKCFMP CC[C@]12C=CC[N@@H+]3CC[C@@]4(c5cc([C@@H]6[C@@H]7O[C@@H]7[C@@]7(CC)CC(C(=O)OC)=C8Nc9cc(O)ccc9[C@@]89CC[NH+]6[C@H]97)c(O)cc5NC4=C(C(=O)OC)C1)[C@@H]32 ZINC000169310400 562854784 /nfs/dbraw/zinc/85/47/84/562854784.db2.gz LYIGHNVZRJJMOV-YGVQMNHXSA-N 2 1 718.851 5.120 1 10 KKCFMP Cn1ccc2c3ccccc3nc-2c1C1=C[C@@]2(O)CC/C=C\CCCC[N@H+]3CC[C@H]1[C@]1(C[C@@H]4C=CCCCC[NH+]4[C@H]12)C3 ZINC000377820938 562896184 /nfs/dbraw/zinc/89/61/84/562896184.db2.gz XSWRGRVWQZJKQT-XTQDWNIJSA-N 2 1 562.802 6.818 1 10 KKCFMP C[NH2+]Cc1cc(CCC(O)=CC(=O)C2=C(CNC3=[NH+]CC=C3)Cc3[nH]ccc3[C@@H]2CCCCc2cccc(O)c2)cc(OC2CCCC2)c1O ZINC000085626910 565160165 /nfs/dbraw/zinc/16/01/65/565160165.db2.gz AVYFOGGUKAGINC-HQLCXMBOSA-N 2 1 676.858 7.149 1 10 biogenic,in-vitro KKCFMP C/C=C1/C[N@@+]2(C)CCc3c4c(ccc(O)c4[C@@H]4C[C@@]5(CC)CCC[N@@H+]6CCc7c8ccccc8n4c7[C@H]65)[nH]c3[C@H]2C[C@@H]1CCO ZINC000255273439 717171352 /nfs/dbraw/zinc/17/13/52/717171352.db2.gz VOTSDECPXOPQEF-RDIXYSTHSA-O 2 1 605.847 7.303 1 10 KKCFMP C/C=C1/C[N@@+]2(C)CCc3c4c(ccc(O)c4[C@@H]4C[C@@]5(CC)CCC[N@H+]6CCc7c8ccccc8n4c7[C@H]65)[nH]c3[C@H]2C[C@@H]1CCO ZINC000255273439 717171355 /nfs/dbraw/zinc/17/13/55/717171355.db2.gz VOTSDECPXOPQEF-RDIXYSTHSA-O 2 1 605.847 7.303 1 10 KKCFMP Nc1ccccc1Nc1c2ccc(NC(=O)CC[NH+]3CCCC3)cc2nc2cc(NC(=O)CC[NH+]3CCCC3)ccc21 ZINC000027518185 561861949 /nfs/dbraw/zinc/86/19/49/561861949.db2.gz NHRMPDKSXMUOQJ-UHFFFAOYSA-N 2 1 565.722 5.563 1 10 KKCFMP O=C(CCC[NH+]1CCCC1)Nc1ccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3cc(NC(=O)CC[NH+]4CCCC4)ccc32)cc1 ZINC000028567126 561936589 /nfs/dbraw/zinc/93/65/89/561936589.db2.gz JCLRHYGEABKRFA-UHFFFAOYSA-N 3 1 704.920 6.795 1 10 KKCFMP c1ccc2c(c1)[nH+]c1ccccc1c2NCCN1CC[NH+](CCCN2c3ccccc3Sc3ccccc32)CC1 ZINC000044053433 562652036 /nfs/dbraw/zinc/65/20/36/562652036.db2.gz QTVVESVDWWBSFB-UHFFFAOYSA-N 2 1 545.756 7.111 1 10 KKCFMP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCN3CC[NH+](CCCN4c5ccccc5CCc5ccccc54)CC3)c2c1 ZINC000044069758 562652136 /nfs/dbraw/zinc/65/21/36/562652136.db2.gz ISCNHBRWKDKWFW-UHFFFAOYSA-N 2 1 606.214 7.407 1 10 KKCFMP COc1cccc(C[N@@H+](CCCCNc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)CCCNc2c3ccc(Cl)cc3[nH+]c3ccc(OC)cc32)c1 ZINC000095606468 562782118 /nfs/dbraw/zinc/78/21/18/562782118.db2.gz YUVWHWFHAJXVBY-UHFFFAOYSA-N 3 1 748.755 10.619 1 10 KKCFMP COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(c4O)OCc4ccc(cc4)C[C@H]3[NH+](C)CC2)CC[N@H+]1C ZINC000070454739 565120161 /nfs/dbraw/zinc/12/01/61/565120161.db2.gz BPJPWJSSKSLGNM-LOYHVIPDSA-N 2 1 622.762 6.646 1 10 biogenic,in-vitro KKCFMP COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(c4O)OCc4ccc(cc4)C[C@H]3[N@H+](C)CC2)CC[NH+]1C ZINC000070454739 565120165 /nfs/dbraw/zinc/12/01/65/565120165.db2.gz BPJPWJSSKSLGNM-LOYHVIPDSA-N 2 1 622.762 6.646 1 10 biogenic,in-vitro KKCFMP COc1cc2c3c(c1OC)Oc1ccc(cc1)C[C@@H]1c4c(cc(OC)c(c4O)OCc4ccc(cc4)C[C@H]3[N@@H+](C)CC2)CC[NH+]1C ZINC000070454739 565120167 /nfs/dbraw/zinc/12/01/67/565120167.db2.gz BPJPWJSSKSLGNM-LOYHVIPDSA-N 2 1 622.762 6.646 1 10 biogenic,in-vitro KKCFMP COc1ccc2c(c1)c1c(ccc3cc[n+](CCN4CCC(C5CC[NH+](CCNc6c7ccc(Cl)cc7[nH+]c7ccc(OC)cc76)CC5)CC4)cc13)n2C ZINC000025976629 561763542 /nfs/dbraw/zinc/76/35/42/561763542.db2.gz GLMFHPXAPRIHIF-UHFFFAOYSA-N 3 1 742.388 8.680 1 10 KKCFMP Oc1c(C[NH+]2CCCCCC2)ccc2c1CC[N@@H+](CCCC(c1ccc(F)cc1)c1ccc(F)cc1)C2 ZINC000026493059 561793768 /nfs/dbraw/zinc/79/37/68/561793768.db2.gz OGCRITYNYRWHGG-UHFFFAOYSA-N 2 1 504.665 7.017 1 10 KKCFMP Nc1cccc(Nc2c3ccc(NC(=O)CC[NH+]4CCCC4)cc3nc3ccc(NC(=O)CC[NH+]4CCCC4)cc32)c1 ZINC000027518280 561862205 /nfs/dbraw/zinc/86/22/05/561862205.db2.gz IHNXUOPRGAZXTO-UHFFFAOYSA-N 2 1 565.722 5.563 1 10 KKCFMP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCN3CC[NH+](CCCNc4c5ccccc5[nH+]c5ccccc54)CC3)c2c1 ZINC000029315744 562012449 /nfs/dbraw/zinc/01/24/49/562012449.db2.gz BYVWLIKSBXJUJD-UHFFFAOYSA-N 3 1 619.213 7.673 1 10 KKCFMP c1ccc2c(c1)[nH+]c1ccccc1c2NCCC[NH2+]CC[NH2+]CCCNc1c2ccccc2[nH+]c2ccccc21 ZINC000029340073 562015018 /nfs/dbraw/zinc/01/50/18/562015018.db2.gz NKSIHZCZFPKYIW-UHFFFAOYSA-N 4 1 528.704 6.573 1 10 KKCFMP C[n+]1ccc(-c2c3ccc(n3)c(-c3cc[n+](C)cc3)c3ccc(cc4ccc([nH]4)c(-c4cc[n+](C)cc4)c4ccc2n4)[nH]3)cc1 ZINC000059969617 562702493 /nfs/dbraw/zinc/70/24/93/562702493.db2.gz TZBVJCVEWKEMOS-UHFFFAOYSA-O 3 1 586.723 6.345 1 10 KKCFMP C=Cc1c[n+]2c(c([O-])c1C[C@H]1c3[nH]c4ccccc4c3CCN1C)-c1[nH]c3c(ccc([O-])c3[C@H]3CCC[N@H+]3C)c1CC2 ZINC000102129877 562812684 /nfs/dbraw/zinc/81/26/84/562812684.db2.gz OHCOERJBPMQGOK-IZLXSDGUSA-O 2 1 560.722 5.752 1 10 KKCFMP COc1ccc2nc3cc(Cl)ccc3c(Cc3cc(C[NH+]4CCCC4)c(O)c(C[NH+]4CCCC4)c3)c2n1 ZINC000040897145 562083149 /nfs/dbraw/zinc/08/31/49/562083149.db2.gz ROHMNENIKCEFHR-UHFFFAOYSA-N 2 1 517.073 5.933 1 10 KKCFMP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCN3CC[NH+](CCCN(c4ccccc4)c4ccccc4)CC3)c2c1 ZINC000043532506 562649355 /nfs/dbraw/zinc/64/93/55/562649355.db2.gz YSWGOGSNLRINIE-UHFFFAOYSA-N 2 1 580.176 7.308 1 10 KKCFMP CO[C@@]12C=C(c3c4nc5ccccc5c-4ccn3C)[C@@H]3CC[N@@H+](C[C@@]34C[C@@H]3C=CCCCC[NH+]3[C@H]41)CCCC/C=C\CC2 ZINC000377819949 562896117 /nfs/dbraw/zinc/89/61/17/562896117.db2.gz WTNYZKZWQFYUCX-MOEOKTRKSA-N 2 1 576.829 7.472 1 10 KKCFMP CO[C@@]12C=C(c3c4nc5ccccc5c-4ccn3C)[C@@H]3CC[NH+](C[C@@]34C[C@@H]3C=CCCCC[N@@H+]3[C@H]41)CCCC/C=C\CC2 ZINC000377819949 562896118 /nfs/dbraw/zinc/89/61/18/562896118.db2.gz WTNYZKZWQFYUCX-MOEOKTRKSA-N 2 1 576.829 7.472 1 10 KKCFMP CO[C@@]12C=C(c3c4nc5ccccc5c-4ccn3C)[C@@H]3CC[NH+](C[C@@]34C[C@@H]3C=CCCCC[N@H+]3[C@H]41)CCCC/C=C\CC2 ZINC000377819949 562896119 /nfs/dbraw/zinc/89/61/19/562896119.db2.gz WTNYZKZWQFYUCX-MOEOKTRKSA-N 2 1 576.829 7.472 1 10 KKCFMP CO[C@@]12C=C(c3c4nc5ccccc5c-4ccn3C)[C@H]3CC[N@@H+](C[C@@]34C[C@@H]3C=CCCCC[NH+]3[C@H]41)CCCC/C=C\CC2 ZINC000377819950 562896131 /nfs/dbraw/zinc/89/61/31/562896131.db2.gz WTNYZKZWQFYUCX-PUAQXRLASA-N 2 1 576.829 7.472 1 10 KKCFMP CO[C@@]12C=C(c3c4nc5ccccc5c-4ccn3C)[C@H]3CC[NH+](C[C@@]34C[C@@H]3C=CCCCC[N@@H+]3[C@H]41)CCCC/C=C\CC2 ZINC000377819950 562896132 /nfs/dbraw/zinc/89/61/32/562896132.db2.gz WTNYZKZWQFYUCX-PUAQXRLASA-N 2 1 576.829 7.472 1 10 KKCFMP CO[C@@]12C=C(c3c4nc5ccccc5c-4ccn3C)[C@H]3CC[NH+](C[C@@]34C[C@@H]3C=CCCCC[N@H+]3[C@H]41)CCCC/C=C\CC2 ZINC000377819950 562896133 /nfs/dbraw/zinc/89/61/33/562896133.db2.gz WTNYZKZWQFYUCX-PUAQXRLASA-N 2 1 576.829 7.472 1 10 KKCFMP CCCC[C@H](C[NH2+]CC)COC(=O)[C@]12O[C@@]1(C/C(CO)=C(\C)CC1(c3cc[nH+]c(N)c3)CCCCC1)C(=O)c1ccccc1C2=O ZINC000085592646 565148531 /nfs/dbraw/zinc/14/85/31/565148531.db2.gz YVFYODBUPLOBPH-WUFPYCDTSA-N 2 1 631.814 5.501 1 10 biogenic,in-vitro KKCFMP