smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCC[NH+]2CCOCC2)c1 ZINC000014947412 561744673 /nfs/dbraw/zinc/74/46/73/561744673.db2.gz HZBWHMWKDXVMMX-UHFFFAOYSA-N 2 1 601.744 5.828 1 5 KKBFMP C[C@@H]1CCCC[NH+]1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CC[N@@H+]4CCCC[C@@H]4C)cc3nc2c1 ZINC000026501412 561795602 /nfs/dbraw/zinc/79/56/02/561795602.db2.gz AFTOIBDEHJTNKF-ZRZAMGCNSA-N 2 1 515.702 5.794 1 5 KKBFMP C[C@@H]1CCCC[N@H+]1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CC[NH+]4CCCC[C@@H]4C)cc3nc2c1 ZINC000026501412 561795603 /nfs/dbraw/zinc/79/56/03/561795603.db2.gz AFTOIBDEHJTNKF-ZRZAMGCNSA-N 2 1 515.702 5.794 1 5 KKBFMP C[C@@H]1CCCC[N@@H+]1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CC[NH+]4CCCC[C@@H]4C)cc3nc2c1 ZINC000026501412 561795604 /nfs/dbraw/zinc/79/56/04/561795604.db2.gz AFTOIBDEHJTNKF-ZRZAMGCNSA-N 2 1 515.702 5.794 1 5 KKBFMP C[C@@H]1CCCC[N@H+]1CCC/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027636738 561874608 /nfs/dbraw/zinc/87/46/08/561874608.db2.gz USQYTSWMROVFKA-UOBOHUDTSA-N 2 1 570.568 8.346 1 5 KKBFMP C[C@H]1CCC[NH+](CCC(=O)Nc2ccc3cc4ccc(NC(=O)CC[N@@H+]5CCC[C@H](C)C5)cc4nc3c2)C1 ZINC000036330534 562055916 /nfs/dbraw/zinc/05/59/16/562055916.db2.gz JGEGKUSUCAFTEW-GOTSBHOMSA-N 2 1 515.702 5.509 1 5 KKBFMP C[N@@H+](CCCOc1ccc2c(c1)oc1ncccc1c2=O)Cc1cccc(OC(=O)NCCCCCCC[NH+]2CCOCC2)c1 ZINC000084758869 562752746 /nfs/dbraw/zinc/75/27/46/562752746.db2.gz ZFRILRHOSKWEAM-UHFFFAOYSA-N 2 1 616.759 5.613 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@H+](CCn1cnc([N+](=O)[O-])c1)Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2 ZINC000096926841 562802393 /nfs/dbraw/zinc/80/23/93/562802393.db2.gz RYRBBNAIWQPKCX-UHFFFAOYSA-N 2 1 630.628 5.052 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@@H+](CCn1cnc([N+](=O)[O-])c1)Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2 ZINC000096926841 562802394 /nfs/dbraw/zinc/80/23/94/562802394.db2.gz RYRBBNAIWQPKCX-UHFFFAOYSA-N 2 1 630.628 5.052 1 5 KKBFMP CCC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCn4cc(CCCCCC[N@H+]5CCc6cc(OC)c(OC)cc6[C@@H]5c5cccc([N+](=O)[O-])c5)nn4)c3[C@@H](C1)C2 ZINC000169304230 562853296 /nfs/dbraw/zinc/85/32/96/562853296.db2.gz DRYDFCTXPZWATR-QNENRRRGSA-N 2 1 790.409 9.654 1 5 KKBFMP COc1ccccc1CNCCC[NH2+]CCC[NH2+]CCCn1c2cc(=[NH2+])ccc-2c2ccc(N)cc2c1-c1ccccc1 ZINC000169720381 562871333 /nfs/dbraw/zinc/87/13/33/562871333.db2.gz NLCQQMLZYJKGLV-UHFFFAOYSA-N 3 1 576.789 5.623 1 5 KKBFMP COc1ccc(C[C@H]2c3cc(OC)c(OC)c(O)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CC[N@@H+]2C)OCO4)cc1 ZINC000085541012 565139149 /nfs/dbraw/zinc/13/91/49/565139149.db2.gz QQJYBIOINVHLKO-ACHIHNKUSA-O 2 1 683.822 6.636 1 5 biogenic,in-vitro KKBFMP COc1cc2c3c(c1O)Oc1cccc(c1)C[C@H]1c4cc(c(OC)cc4CC[N@H+]1C)Oc1cc(ccc1O)C[C@H]3[N+](C)(C)CC2 ZINC000004245635 561694558 /nfs/dbraw/zinc/69/45/58/561694558.db2.gz MZTXBESCVZFFQE-URLMMPGGSA-O 2 1 609.743 6.701 3 5 KKBFMP C[N@@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCCCC[NH+]2CCOCC2)c1 ZINC000014947420 561744708 /nfs/dbraw/zinc/74/47/08/561744708.db2.gz GJGXTGDTRQMKRF-UHFFFAOYSA-N 2 1 643.825 6.998 1 5 KKBFMP C=C1[NH2+]C(=C)C(C(=O)OCC[N@@H+](C)[C@H](c2ccccc2)C2CCCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000029205763 562005068 /nfs/dbraw/zinc/00/50/68/562005068.db2.gz TWNAUTMQNPBBFJ-DCYROCAESA-N 2 1 561.679 6.640 1 5 KKBFMP COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@@H]1c4cc(c(OC)cc4CC[N@H+]1C)Oc1cccc(c1O)C[C@H]3[N+](C)(C)CC2 ZINC000036079938 562046148 /nfs/dbraw/zinc/04/61/48/562046148.db2.gz UGVZQONVYMSONW-FQLXRVMXSA-O 2 1 609.743 6.701 1 5 KKBFMP C[NH+](C)CCCNc1c2ccccc2c(-c2[nH+]c3ccccn3c2NC(C)(C)CC(C)(C)C)c2ccccc21 ZINC000095560054 562762939 /nfs/dbraw/zinc/76/29/39/562762939.db2.gz NAWRGGLMWOJJLP-UHFFFAOYSA-N 2 1 521.753 8.298 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@H+](CCn1c(C)ncc1[N+](=O)[O-])Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2 ZINC000096926840 562802342 /nfs/dbraw/zinc/80/23/42/562802342.db2.gz UQHSBHUOQPYRGX-UHFFFAOYSA-N 2 1 644.655 5.360 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@@H+](CCn1c(C)ncc1[N+](=O)[O-])Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2 ZINC000096926840 562802343 /nfs/dbraw/zinc/80/23/43/562802343.db2.gz UQHSBHUOQPYRGX-UHFFFAOYSA-N 2 1 644.655 5.360 1 5 KKBFMP C[NH+](C)CCOc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)[NH2+][C@@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 ZINC000299868120 562895004 /nfs/dbraw/zinc/89/50/04/562895004.db2.gz QXCGEAKTAPVTEY-IMNMKIORSA-N 2 1 576.653 5.310 1 5 KKBFMP [NH3+][C@H]1CC[N+](Cc2ccccc2)(C(=O)C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 ZINC000095540625 717138786 /nfs/dbraw/zinc/13/87/86/717138786.db2.gz LGFIAHMCUPANBI-JPHGWDDVSA-O 2 1 766.841 5.841 1 5 KKBFMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)C)Oc1c(OC)c(OC)cc3c1[C@@H](C2)[N@@H+](C)CC3 ZINC000238742873 717162339 /nfs/dbraw/zinc/16/23/39/717162339.db2.gz KZQOMXKLASFQRY-JSOSNVBQSA-N 2 1 637.797 7.307 1 5 KKBFMP C[C@@H]1CCC[NH+](CCC(=O)Nc2ccc3cc4ccc(NC(=O)CC[N@@H+]5CCC[C@@H](C)C5)cc4nc3c2)C1 ZINC000026498547 561794809 /nfs/dbraw/zinc/79/48/09/561794809.db2.gz JGEGKUSUCAFTEW-DHIUTWEWSA-N 2 1 515.702 5.509 1 5 in-vitro KKBFMP C[C@H]1CCCC[NH+]1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CC[N@@H+]4CCCC[C@@H]4C)cc3nc2c1 ZINC000026501415 561795598 /nfs/dbraw/zinc/79/55/98/561795598.db2.gz AFTOIBDEHJTNKF-GOTSBHOMSA-N 2 1 515.702 5.794 1 5 KKBFMP CCC[N@@H+](CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)C[C@H]1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000026987880 561832151 /nfs/dbraw/zinc/83/21/51/561832151.db2.gz GCKJGNJTFRHZIF-MGBGTMOVSA-O 2 1 751.997 6.385 1 5 KKBFMP CC(C)[N@H+]1C[C@H](C(=O)N2CCN(C3(C[NH2+]Cc4ccc([N+](=O)[O-])cc4)CCCCC3)CC2)[C@@H](c2ccc(Cl)cc2)C1 ZINC000028953986 561982739 /nfs/dbraw/zinc/98/27/39/561982739.db2.gz SNYIAAKWONLIQQ-IHLOFXLRSA-N 2 1 582.189 5.309 1 5 KKBFMP O=C1c2cccc3cccc(c32)C(=O)N1CCC[NH+]1CCN(CC/[NH+]=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000095606496 562782132 /nfs/dbraw/zinc/78/21/32/562782132.db2.gz ONZRAJQXKRJQEB-DCZZXQDDSA-N 2 1 780.760 8.539 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@H+](CCn1cnc([N+](=O)[O-])c1)Cc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2 ZINC000096926843 562802402 /nfs/dbraw/zinc/80/24/02/562802402.db2.gz FFLGTMHMLXGHGJ-UHFFFAOYSA-N 2 1 629.093 5.427 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@@H+](CCn1cnc([N+](=O)[O-])c1)Cc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2 ZINC000096926843 562802403 /nfs/dbraw/zinc/80/24/03/562802403.db2.gz FFLGTMHMLXGHGJ-UHFFFAOYSA-N 2 1 629.093 5.427 1 5 KKBFMP Fc1ccc(C(=CCC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@H](C[NH+]2Cc2c5ccccc5cc5ccccc52)[C@@H]34)c2ccc(F)cc2)cc1 ZINC000299836303 562887091 /nfs/dbraw/zinc/88/70/91/562887091.db2.gz MYLVXZBZKDWAAL-WUDSOQQNSA-N 2 1 612.808 9.858 1 5 KKBFMP Fc1ccc(C(=CCC[C@@H]2[C@H]3CCC[NH+]4CCC[C@H](C[N@@H+]2Cc2c5ccccc5cc5ccccc52)[C@@H]34)c2ccc(F)cc2)cc1 ZINC000299836303 562887092 /nfs/dbraw/zinc/88/70/92/562887092.db2.gz MYLVXZBZKDWAAL-WUDSOQQNSA-N 2 1 612.808 9.858 1 5 KKBFMP Fc1ccc(C(=CCC[C@@H]2[C@H]3CCC[NH+]4CCC[C@H](C[N@H+]2Cc2c5ccccc5cc5ccccc52)[C@@H]34)c2ccc(F)cc2)cc1 ZINC000299836303 562887093 /nfs/dbraw/zinc/88/70/93/562887093.db2.gz MYLVXZBZKDWAAL-WUDSOQQNSA-N 2 1 612.808 9.858 1 5 KKBFMP c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=[NH+]/CCC[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000299841185 562888774 /nfs/dbraw/zinc/88/87/74/562888774.db2.gz YLBJZMFDQVANBC-NVOLYDOPSA-N 2 1 541.743 7.819 1 5 KKBFMP CC[C@H]1CCCC[NH+]1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CC[N@@H+]4CCCC[C@@H]4CC)cc3nc2c1 ZINC000026496500 561794483 /nfs/dbraw/zinc/79/44/83/561794483.db2.gz ZWPUGYBFVBXUSX-VMPREFPWSA-N 2 1 543.756 6.574 1 5 KKBFMP CCC[N@@H+](CCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)C[C@@H]1CCCCN1CCNC(=O)N1c2ccccc2C(=O)Nc2cccnc21 ZINC000026987872 561832135 /nfs/dbraw/zinc/83/21/35/561832135.db2.gz GCKJGNJTFRHZIF-XIFFEERXSA-O 2 1 751.997 6.385 1 5 KKBFMP OCCCN1CC[NH+](CCC/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000027638060 561874888 /nfs/dbraw/zinc/87/48/88/561874888.db2.gz DGMXSACGUZPKOP-GGFUHWEBSA-N 2 1 615.609 6.472 1 5 KKBFMP C=C1[NH2+]C(=C)C(C(=O)O[C@H](C)C[N@@H+](C)C[C@@H]2COc3ccccc3O2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C ZINC000029204276 562004893 /nfs/dbraw/zinc/00/48/93/562004893.db2.gz XICJUBHECCAKFW-BNNLYJGUSA-N 2 1 579.650 5.325 1 5 KKBFMP COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OCc5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3[N@@H+](C)CC2)[NH+](C)CC4 ZINC000049650008 562667955 /nfs/dbraw/zinc/66/79/55/562667955.db2.gz ABBWCZBJFPOQMK-MPQUPPDSSA-N 2 1 743.857 8.641 1 5 KKBFMP COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OCc5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)[N@H+](C)CC4 ZINC000049650008 562667956 /nfs/dbraw/zinc/66/79/56/562667956.db2.gz ABBWCZBJFPOQMK-MPQUPPDSSA-N 2 1 743.857 8.641 1 5 KKBFMP COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@@H](Cc1ccc(OCc5ccc([N+](=O)[O-])cc5)c(c1)Oc1ccc(cc1)C[C@@H]3[NH+](C)CC2)[N@@H+](C)CC4 ZINC000049650008 562667957 /nfs/dbraw/zinc/66/79/57/562667957.db2.gz ABBWCZBJFPOQMK-MPQUPPDSSA-N 2 1 743.857 8.641 1 5 KKBFMP c1ccc2c(c1)[nH]c1c2c(NCCC[NH2+]CCCNc2[nH+]c3ccccc3c3[nH]c4ccccc4c32)nc2ccccc12 ZINC000049756281 562674965 /nfs/dbraw/zinc/67/49/65/562674965.db2.gz WGFVPIYJJMOGEI-UHFFFAOYSA-N 2 1 563.709 7.946 1 5 KKBFMP C[N@H+](CCCNc1nc2ccccc2c2[nH]c3ccccc3c21)CCCNc1[nH+]c2ccccc2c2[nH]c3ccccc3c21 ZINC000049757180 562675656 /nfs/dbraw/zinc/67/56/56/562675656.db2.gz KSPMNARLPDCIMO-UHFFFAOYSA-N 2 1 577.736 8.288 1 5 KKBFMP C[N@@H+](CCCNc1nc2ccccc2c2[nH]c3ccccc3c21)CCCNc1[nH+]c2ccccc2c2[nH]c3ccccc3c21 ZINC000049757180 562675657 /nfs/dbraw/zinc/67/56/57/562675657.db2.gz KSPMNARLPDCIMO-UHFFFAOYSA-N 2 1 577.736 8.288 1 5 KKBFMP C[N+](C)(C)CCCOc1cccc(-c2c3ccc(cc4ccc([nH]4)c(-c4cccc(OCCC[N+](C)(C)C)c4)c4ccc(cc5ccc2[nH]5)n4)n3)c1 ZINC000068150072 562715793 /nfs/dbraw/zinc/71/57/93/562715793.db2.gz CODONSXRXCOSII-UHFFFAOYSA-N 2 1 694.924 9.154 1 5 KKBFMP C[N+](C)(C)CCCOc1cccc(-c2c3ccc(cc4ccc(n4)c(-c4cccc(OCCC[N+](C)(C)C)c4)c4ccc(cc5ccc2[nH]5)[nH]4)n3)c1 ZINC000068150072 562715794 /nfs/dbraw/zinc/71/57/94/562715794.db2.gz CODONSXRXCOSII-UHFFFAOYSA-N 2 1 694.924 9.154 1 5 KKBFMP COc1ccc2c(c1)c1c(ccc3cc[n+](CCN4CCC(CC5CC[NH+](CC[n+]6ccc7ccc8c(c9cc(OC)ccc9n8C)c7c6)CC5)CC4)cc13)n2C ZINC000095539891 562755360 /nfs/dbraw/zinc/75/53/60/562755360.db2.gz DGPZSSHHDPLOLO-UHFFFAOYSA-N 3 1 761.027 8.389 1 5 KKBFMP COc1ccc2c(c1)c1c(ccc3cc[n+](CC[NH+]4CCC(CC5CC[NH+](CC[n+]6ccc7ccc8c(c9cc(OC)ccc9n8C)c7c6)CC5)CC4)cc13)n2C ZINC000095539891 562755361 /nfs/dbraw/zinc/75/53/61/562755361.db2.gz DGPZSSHHDPLOLO-UHFFFAOYSA-N 4 1 761.027 8.389 1 5 KKBFMP CCC1=C[C@H]2Cc3[nH+]c4cc(Cl)ccc4c(NCCn4cc(CCCCCC[N@H+]5CCc6cc(OC)c(OC)cc6[C@H]5c5cccc([N+](=O)[O-])c5)nn4)c3[C@@H](C1)C2 ZINC000253676387 562882770 /nfs/dbraw/zinc/88/27/70/562882770.db2.gz DRYDFCTXPZWATR-GOSSVWMOSA-N 2 1 790.409 9.654 1 5 KKBFMP [NH3+][C@H]1CC[N+](Cc2ccccc2)(C(=O)C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 ZINC000095612988 717139218 /nfs/dbraw/zinc/13/92/18/717139218.db2.gz LGFIAHMCUPANBI-HQHQCRSWSA-O 2 1 766.841 5.841 1 5 KKBFMP COc1ccc(C[C@H]2c3cc(OC)c(OC)c(O)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@@H]2c3cc4c(c(OC)c3CC[N@@H+]2C)OCO4)cc1 ZINC000238745914 717162360 /nfs/dbraw/zinc/16/23/60/717162360.db2.gz QQJYBIOINVHLKO-ZWXJPIIXSA-O 2 1 683.822 6.636 1 5 KKBFMP [NH3+][C@H]1CC[N@+](Cc2ccccc2)(C(=O)C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 ZINC000261131648 717179090 /nfs/dbraw/zinc/17/90/90/717179090.db2.gz LGFIAHMCUPANBI-NRDDXZEPSA-O 2 1 766.841 5.841 1 5 KKBFMP C[NH+](C)CCNc1ccc(C(=O)NCCC[N@@H+](C)CCCNC(=O)c2cc3nc4ccccc4cc3c(NCC[NH+](C)C)c2)c2nc3ccccc3cc12 ZINC000026834679 561823869 /nfs/dbraw/zinc/82/38/69/561823869.db2.gz OTZYHBJEYNGGBZ-UHFFFAOYSA-N 3 1 727.958 5.908 1 5 KKBFMP COc1ccc2[nH]c3c(c2c1)c(C)c1c(cc[nH+]c1NCCC[N@@H+](C)CCCNc1ccc([N+](=O)[O-])c2[nH]c4ccccc4c(=O)c12)c3C ZINC000082181737 562741915 /nfs/dbraw/zinc/74/19/15/562741915.db2.gz LFFKRZHEMULXRM-UHFFFAOYSA-N 2 1 657.775 7.634 1 5 KKBFMP CC[NH+](CC)CCCOc1cc2oc3cc(OCCC[NH+](CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000095590826 562775397 /nfs/dbraw/zinc/77/53/97/562775397.db2.gz SDBGVFROMBREDG-UHFFFAOYSA-N 2 1 636.874 7.899 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@H+](CCn1cncc1[N+](=O)[O-])Cc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2 ZINC000096926848 562802379 /nfs/dbraw/zinc/80/23/79/562802379.db2.gz OJUBYSMIPXEBPY-UHFFFAOYSA-N 2 1 629.093 5.427 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@@H+](CCn1cncc1[N+](=O)[O-])Cc1ccccc1Cl)CCc1cc2c(cc1-3)OCO2 ZINC000096926848 562802380 /nfs/dbraw/zinc/80/23/80/562802380.db2.gz OJUBYSMIPXEBPY-UHFFFAOYSA-N 2 1 629.093 5.427 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@@H+](CCn1cncc1[N+](=O)[O-])Cc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2 ZINC000096926849 562802388 /nfs/dbraw/zinc/80/23/88/562802388.db2.gz JZFINSLSKRVUBY-UHFFFAOYSA-N 2 1 629.093 5.427 1 5 KKBFMP c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=[NH+]/C[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000299839962 562888365 /nfs/dbraw/zinc/88/83/65/562888365.db2.gz UESKUWXHNZXCQX-JLLHUNCQSA-N 2 1 513.689 7.039 1 5 KKBFMP Clc1ccc2c(c1)c1nc3cc(Cl)cc(NCCC[NH+]4CCOCC4)c3cc1n2CC[NH+]1CCCC1 ZINC000299866434 562894669 /nfs/dbraw/zinc/89/46/69/562894669.db2.gz OZLNCKZNYFARHF-UHFFFAOYSA-N 2 1 526.512 5.880 1 5 KKBFMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N+]1(C)C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N@@H+](C)CC3 ZINC000070454674 565120199 /nfs/dbraw/zinc/12/01/99/565120199.db2.gz KZQOMXKLASFQRY-CONSDPRKSA-N 2 1 637.797 7.307 1 5 biogenic,in-vitro KKBFMP C[C@H]1CCCC[N@H+]1CCC/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027636740 561874635 /nfs/dbraw/zinc/87/46/35/561874635.db2.gz USQYTSWMROVFKA-CORWFZGBSA-N 2 1 570.568 8.346 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@@H+](CCn1cnc([N+](=O)[O-])c1)Cc1ccc(Cl)c(Cl)c1)CCc1cc2c(cc1-3)OCO2 ZINC000096926842 562802371 /nfs/dbraw/zinc/80/23/71/562802371.db2.gz RQBUKIMOZOOXFE-UHFFFAOYSA-N 2 1 663.538 6.080 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@H+](CCn1cncc1[N+](=O)[O-])Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2 ZINC000096926846 562802383 /nfs/dbraw/zinc/80/23/83/562802383.db2.gz CYBSASCRVJKSHU-UHFFFAOYSA-N 2 1 630.628 5.052 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@@H+](CCn1cncc1[N+](=O)[O-])Cc1ccc(F)cc1F)CCc1cc2c(cc1-3)OCO2 ZINC000096926846 562802384 /nfs/dbraw/zinc/80/23/84/562802384.db2.gz CYBSASCRVJKSHU-UHFFFAOYSA-N 2 1 630.628 5.052 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@@H+](CCn1cnc([N+](=O)[O-])c1)Cc1cccc(Cl)c1)CCc1cc2c(cc1-3)OCO2 ZINC000096926844 562802398 /nfs/dbraw/zinc/80/23/98/562802398.db2.gz JQZORGJKJKJHPO-UHFFFAOYSA-N 2 1 629.093 5.427 1 5 KKBFMP CC[NH+](CC)CCCNc1cc(Cl)cc2nc3c4cc(Cl)ccc4n(CC[NH+]4CCOCC4)c3cc21 ZINC000299864078 562893987 /nfs/dbraw/zinc/89/39/87/562893987.db2.gz LVUXAPZCIROVNX-UHFFFAOYSA-N 2 1 528.528 6.126 1 5 KKBFMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(OC)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000085530743 565135978 /nfs/dbraw/zinc/13/59/78/565135978.db2.gz VCYHETOWRGYJEE-CONSDPRKSA-N 2 1 637.797 7.307 1 5 biogenic,in-vitro KKBFMP COc1ccc2c(c1)c1c(ccc3c[n+](CCN4CCC(C5CC[NH+](CC[n+]6ccc7c8c9cc(OC)ccc9n(C)c8ccc7c6)CC5)CC4)ccc13)n2C ZINC000028764766 561959278 /nfs/dbraw/zinc/95/92/78/561959278.db2.gz SMJXWOBBYOBJST-UHFFFAOYSA-N 3 1 747.000 7.999 1 5 KKBFMP C[C@@H]1CCCC[NH+]1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CC[N@@H+]4CCCC[C@H]4C)cc3nc2c1 ZINC000058649859 562701297 /nfs/dbraw/zinc/70/12/97/562701297.db2.gz AFTOIBDEHJTNKF-DHIUTWEWSA-N 2 1 515.702 5.794 1 5 in-vitro KKBFMP Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=[NH+]/CC[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000299828122 562884336 /nfs/dbraw/zinc/88/43/36/562884336.db2.gz GXEWQRAKFSZMRC-QTNBRDDOSA-N 2 1 596.606 8.736 1 5 KKBFMP C[NH+](C)CCOc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)[NH2+][C@@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 ZINC000299868121 562895016 /nfs/dbraw/zinc/89/50/16/562895016.db2.gz QXCGEAKTAPVTEY-JIAKNCRUSA-N 2 1 576.653 5.310 1 5 KKBFMP [NH3+][C@H]1CC[N@@+](Cc2ccccc2)(C(=O)C[C@@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 ZINC000261131647 717178982 /nfs/dbraw/zinc/17/89/82/717178982.db2.gz LGFIAHMCUPANBI-GSVKGCBGSA-O 2 1 766.841 5.841 1 5 KKBFMP COc1ccc2c(c1)c1c(ccc3cc[n+](CCN4CCC(C5CC[NH+](CC[n+]6ccc7ccc8c(c9cc(OC)ccc9n8C)c7c6)CC5)CC4)cc13)n2C ZINC000025979269 561763698 /nfs/dbraw/zinc/76/36/98/561763698.db2.gz XBZAHUFBLFQQSC-UHFFFAOYSA-N 3 1 747.000 7.999 1 5 KKBFMP COc1ccc2c(c1)c1c(ccc3cc[n+](CCN4CCC(C5CCN(CC[n+]6ccc7ccc8c(c9cc(OC)ccc9n8C)c7c6)CC5)CC4)cc13)n2C ZINC000025979269 561763699 /nfs/dbraw/zinc/76/36/99/561763699.db2.gz XBZAHUFBLFQQSC-UHFFFAOYSA-N 2 1 747.000 7.999 1 5 KKBFMP C[NH+](C)CCNc1ccc(C(=O)NCC[N@@H+](C)CCNC(=O)c2cc3nc4ccccc4cc3c(NCC[NH+](C)C)c2)c2nc3ccccc3cc12 ZINC000026834626 561823863 /nfs/dbraw/zinc/82/38/63/561823863.db2.gz DHMIZLJFUXIUTP-UHFFFAOYSA-N 3 1 699.904 5.128 1 5 KKBFMP CN(CCNC(=O)c1cc2nc3ccccc3cc2c(NCC[NH+](C)C)c1)CCNC(=O)c1ccc(NCC[NH+](C)C)c2cc3ccccc3nc12 ZINC000026834626 561823865 /nfs/dbraw/zinc/82/38/65/561823865.db2.gz DHMIZLJFUXIUTP-UHFFFAOYSA-N 2 1 699.904 5.128 1 5 KKBFMP COc1cc2c3c(c1O)Oc1ccc(cc1)C[C@H]1c4cc(c(OC)cc4CC[N@H+]1C)Oc1cccc(c1O)C[C@H]3[N+](C)(C)CC2 ZINC000036079937 562046159 /nfs/dbraw/zinc/04/61/59/562046159.db2.gz UGVZQONVYMSONW-URLMMPGGSA-O 2 1 609.743 6.701 1 5 KKBFMP CC[C@@H]1CCCC[NH+]1CCC(=O)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[N@@H+]3CCCC[C@H]3CC)ccc1c2=O ZINC000058511359 562698410 /nfs/dbraw/zinc/69/84/10/562698410.db2.gz GJXFTFVATBYQAI-CLJLJLNGSA-N 2 1 559.755 5.868 1 5 KKBFMP CC[C@@H]1CCCC[NH+]1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CC[N@@H+]4CCCC[C@H]4CC)cc3nc2c1 ZINC000058649857 562701272 /nfs/dbraw/zinc/70/12/72/562701272.db2.gz ZWPUGYBFVBXUSX-FQLXRVMXSA-N 2 1 543.756 6.574 1 5 in-vitro KKBFMP COc1cc(C[C@H]2c3cc(OC)c(OC)c(O)c3CC[N+]2(C)C)ccc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CC[N@@H+]2C)OCO4)cc1 ZINC000238775181 717163047 /nfs/dbraw/zinc/16/30/47/717163047.db2.gz MHVOXPRBCUSIGG-ACHIHNKUSA-O 2 1 683.822 6.636 1 5 KKBFMP C=C1[NH2+]C(=C)C(C(=O)OCC[N@@H+](C)[C@@H](c2ccccc2)C2CCCCC2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000038357560 562070845 /nfs/dbraw/zinc/07/08/45/562070845.db2.gz TWNAUTMQNPBBFJ-XIUCIEDOSA-N 2 1 561.679 6.640 1 5 KKBFMP COc1ccc2c(c1)c1c(ccc3cc[n+](CCN4CCC(CCC5CC[NH+](CC[n+]6ccc7ccc8c(c9cc(OC)ccc9n8C)c7c6)CC5)CC4)cc13)n2C ZINC000095538125 562754507 /nfs/dbraw/zinc/75/45/07/562754507.db2.gz NEIFKVOBLWGNHL-UHFFFAOYSA-N 3 1 775.054 8.779 1 5 KKBFMP COc1ccc2c(c1)c1c(ccc3cc[n+](CCN4CCC(CCC5CCN(CC[n+]6ccc7ccc8c(c9cc(OC)ccc9n8C)c7c6)CC5)CC4)cc13)n2C ZINC000095538125 562754508 /nfs/dbraw/zinc/75/45/08/562754508.db2.gz NEIFKVOBLWGNHL-UHFFFAOYSA-N 2 1 775.054 8.779 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@@H+](CCn1cncc1[N+](=O)[O-])Cc1ccc(Cl)c(Cl)c1)CCc1cc2c(cc1-3)OCO2 ZINC000096926847 562802363 /nfs/dbraw/zinc/80/23/63/562802363.db2.gz ZRZPQMGKGISOMQ-UHFFFAOYSA-N 2 1 663.538 6.080 1 5 KKBFMP COc1ccc(C[C@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@@H]2c3cc4c(c(OC)c3CC[N@@H+]2C)OCO4)cc1 ZINC000161474442 562849178 /nfs/dbraw/zinc/84/91/78/562849178.db2.gz BWMIXNFPFRIESN-SAIUNTKASA-N 2 1 697.849 6.939 1 5 KKBFMP O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)[C@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)[NH2+][C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299858187 562892375 /nfs/dbraw/zinc/89/23/75/562892375.db2.gz DHRJMWLGOZCTOM-MRUMMDIBSA-N 2 1 616.718 6.234 1 5 KKBFMP O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)[C@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)[NH2+][C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299858188 562892407 /nfs/dbraw/zinc/89/24/07/562892407.db2.gz DHRJMWLGOZCTOM-OJWOXQGASA-N 2 1 616.718 6.234 1 5 KKBFMP C[NH+](C)CCOc1ccc(C(=O)[C@@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)[NH2+][C@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 ZINC000299868123 562894998 /nfs/dbraw/zinc/89/49/98/562894998.db2.gz QXCGEAKTAPVTEY-YIRKGERQSA-N 2 1 576.653 5.310 1 5 KKBFMP C/C=C1/C[N+]2(C)CCc3c4c(ccc(O)c4C4=C[C@@]5(CC)CCC[N@@H+]6CCc7c8ccccc8n4c7[C@H]65)[nH]c3[C@H]2C[C@@H]1CCO ZINC000071334867 717132954 /nfs/dbraw/zinc/13/29/54/717132954.db2.gz ILPBHDHHAZOYPC-VFLTWBSNSA-O 2 1 603.831 7.213 1 5 KKBFMP C/C=C1/C[N+]2(C)CCc3c4c(ccc(O)c4C4=C[C@@]5(CC)CCC[N@H+]6CCc7c8ccccc8n4c7[C@H]65)[nH]c3[C@H]2C[C@@H]1CCO ZINC000071334867 717132957 /nfs/dbraw/zinc/13/29/57/717132957.db2.gz ILPBHDHHAZOYPC-VFLTWBSNSA-O 2 1 603.831 7.213 1 5 KKBFMP COc1ccc(C[C@H]2c3cc(C)c(C)cc3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CC[N@@H+]2C)OCO4)cc1 ZINC000238744652 717162232 /nfs/dbraw/zinc/16/22/32/717162232.db2.gz BZNRNBQMLISAFH-PXLJZGITSA-N 2 1 635.825 7.530 1 5 KKBFMP C[C@@H]1CCCC[NH+]1CCC(=O)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[N@@H+]3CCCC[C@@H]3C)ccc1c2=O ZINC000095606557 562782152 /nfs/dbraw/zinc/78/21/52/562782152.db2.gz KKSPEFAKHLFRKN-SZPZYZBQSA-N 2 1 531.701 5.500 1 5 KKBFMP C[C@@H]1CCCC[N@H+]1CCC(=O)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[NH+]3CCCC[C@@H]3C)ccc1c2=O ZINC000095606557 562782153 /nfs/dbraw/zinc/78/21/53/562782153.db2.gz KKSPEFAKHLFRKN-SZPZYZBQSA-N 2 1 531.701 5.500 1 5 KKBFMP C[C@@H]1CCCC[N@@H+]1CCC(=O)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[NH+]3CCCC[C@@H]3C)ccc1c2=O ZINC000095606557 562782154 /nfs/dbraw/zinc/78/21/54/562782154.db2.gz KKSPEFAKHLFRKN-SZPZYZBQSA-N 2 1 531.701 5.500 1 5 KKBFMP CC[C@@H]1CCCC[NH+]1CCC(=O)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[N@@H+]3CCCC[C@@H]3CC)ccc1c2=O ZINC000095606570 562782201 /nfs/dbraw/zinc/78/22/01/562782201.db2.gz GJXFTFVATBYQAI-WMPKNSHKSA-N 2 1 559.755 6.280 1 5 KKBFMP CC[C@@H]1CCCC[N@H+]1CCC(=O)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[NH+]3CCCC[C@@H]3CC)ccc1c2=O ZINC000095606570 562782202 /nfs/dbraw/zinc/78/22/02/562782202.db2.gz GJXFTFVATBYQAI-WMPKNSHKSA-N 2 1 559.755 6.280 1 5 KKBFMP CC[C@@H]1CCCC[N@@H+]1CCC(=O)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[NH+]3CCCC[C@@H]3CC)ccc1c2=O ZINC000095606570 562782203 /nfs/dbraw/zinc/78/22/03/562782203.db2.gz GJXFTFVATBYQAI-WMPKNSHKSA-N 2 1 559.755 6.280 1 5 KKBFMP CC[NH+](CCCCCCn1c(=O)c2ccc3c(=O)n(CCCCCC[N@H+](CC)Cc4ccccc4OC)c(=O)c4ccc(c1=O)c2c34)Cc1ccccc1OC ZINC000095615098 562787084 /nfs/dbraw/zinc/78/70/84/562787084.db2.gz LMHQZKRKCUDJFH-UHFFFAOYSA-N 2 1 760.976 7.248 1 5 KKBFMP [NH3+][C@H]1CC[N@@+](Cc2ccccc2)(C(=O)C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 ZINC000253675972 562882754 /nfs/dbraw/zinc/88/27/54/562882754.db2.gz LGFIAHMCUPANBI-KUSTZVESSA-O 2 1 766.841 5.841 1 5 KKBFMP Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=[NH+]/CC[C@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000299828117 562884349 /nfs/dbraw/zinc/88/43/49/562884349.db2.gz GXEWQRAKFSZMRC-JLGALEIISA-N 2 1 596.606 8.736 1 5 KKBFMP CC[NH+](CC)CCNc1cc(Cl)cc2nc3c4cc(Cl)ccc4n(CC[NH+]4CCOCC4)c3cc21 ZINC000299865344 562894380 /nfs/dbraw/zinc/89/43/80/562894380.db2.gz NLNCRCZHIDUVQB-UHFFFAOYSA-N 2 1 514.501 5.735 1 5 KKBFMP C/C=C1/C[N@@H+]2CC[C@@]34Cc5cc6c(cc5O[C@@]35[C@@H]2C[C@@H]1[C@@H](C(=O)OC)N5c1ccccc14)N[C@@]12CC[C@@]3(CC)CCC[N@+]1(CC[C@@]62O)C3 ZINC000255218942 717170939 /nfs/dbraw/zinc/17/09/39/717170939.db2.gz HXSUIFJHKMZLGO-WSKBOKFFSA-N 2 1 649.856 5.185 1 5 KKBFMP Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=[NH+]\CCC[NH+]2CCOCC2)cc1 ZINC000027645308 561875693 /nfs/dbraw/zinc/87/56/93/561875693.db2.gz NHEIBPZLMDVOND-DNGXXSEMSA-N 2 1 558.513 6.804 1 5 KKBFMP C=C1[NH2+]C(=C)C(C(=O)OCC[N@@H+](C)[C@@H](c2ccccc2)C2CCCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000038357557 562070861 /nfs/dbraw/zinc/07/08/61/562070861.db2.gz TWNAUTMQNPBBFJ-CHEQPDMZSA-N 2 1 561.679 6.640 1 5 KKBFMP O=[N+]([O-])c1ccc2[nH]c3c(ccnc3C3=C[C@@]4(O)CC/C=C\CCCC[N@H+]5CC[C@@H]3[C@]3(C[C@@H]6C=CCCCC[NH+]6[C@H]34)C5)c2c1 ZINC000049708477 562670940 /nfs/dbraw/zinc/67/09/40/562670940.db2.gz RQLJFNBIQWTYFS-CDMKWVAVSA-N 2 1 593.772 6.764 1 5 KKBFMP O=[N+]([O-])c1ccc2[nH]c3c(ccnc3C3=C[C@@]4(O)CC/C=C\CCCC[NH+]5CC[C@@H]3[C@]3(C[C@@H]6C=CCCCC[N@@H+]6[C@H]34)C5)c2c1 ZINC000049708477 562670941 /nfs/dbraw/zinc/67/09/41/562670941.db2.gz RQLJFNBIQWTYFS-CDMKWVAVSA-N 2 1 593.772 6.764 1 5 KKBFMP O=[N+]([O-])c1ccc2[nH]c3c(ccnc3C3=C[C@@]4(O)CC/C=C\CCCC[NH+]5CC[C@@H]3[C@]3(C[C@@H]6C=CCCCC[N@H+]6[C@H]34)C5)c2c1 ZINC000049708477 562670942 /nfs/dbraw/zinc/67/09/42/562670942.db2.gz RQLJFNBIQWTYFS-CDMKWVAVSA-N 2 1 593.772 6.764 1 5 KKBFMP COc1cc2c(c3c1OCO3)CC[N@@H+](C)[C@H]2Cc1ccc(Oc2cc(C[C@H]3c4cc(OC)c(OC)c(OC)c4CC[N+]3(C)C)ccc2OC)cc1 ZINC000049889174 562691831 /nfs/dbraw/zinc/69/18/31/562691831.db2.gz UNLANLZLFACELM-LQJZCPKCSA-N 2 1 697.849 6.939 1 5 KKBFMP CC(C)(C)Nc1c(-c2c3ccccc3c(NCCCCCCCC[NH3+])c3ccccc32)[nH+]c2ccccn21 ZINC000095558752 562762555 /nfs/dbraw/zinc/76/25/55/562762555.db2.gz WXOAVJSAMFOXAE-UHFFFAOYSA-N 2 1 507.726 8.229 1 5 KKBFMP C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2cccc3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)cnc32)cc1[N+](=O)[O-] ZINC000095585111 562773484 /nfs/dbraw/zinc/77/34/84/562773484.db2.gz RXZGYLFNFCMLQP-PSXMRANNSA-N 2 1 836.484 9.111 1 5 KKBFMP C[C@H]1CCCC[NH+]1CCC(=O)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[N@@H+]3CCCC[C@@H]3C)ccc1c2=O ZINC000095606558 562782186 /nfs/dbraw/zinc/78/21/86/562782186.db2.gz KKSPEFAKHLFRKN-VXKWHMMOSA-N 2 1 531.701 5.500 1 5 KKBFMP CC[C@H]1CCCC[NH+]1CCC(=O)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[N@@H+]3CCCC[C@@H]3CC)ccc1c2=O ZINC000095606571 562782223 /nfs/dbraw/zinc/78/22/23/562782223.db2.gz GJXFTFVATBYQAI-UIOOFZCWSA-N 2 1 559.755 6.280 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@@H+](CCn1cnc([N+](=O)[O-])c1)Cc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2 ZINC000096926845 562802376 /nfs/dbraw/zinc/80/23/76/562802376.db2.gz DHXQQZZDCUKKTN-UHFFFAOYSA-N 2 1 629.093 5.427 1 5 KKBFMP C[NH+](C)CCOc1ccc(C(=O)[C@H]2[C@H](c3ccccc3)[C@@H](c3ccccc3)[NH2+][C@]23C(=O)Nc2ccc([N+](=O)[O-])cc23)cc1 ZINC000299868122 562894982 /nfs/dbraw/zinc/89/49/82/562894982.db2.gz QXCGEAKTAPVTEY-RXGYLRSASA-N 2 1 576.653 5.310 1 5 KKBFMP COc1ccc2[nH]c3c(c2c1)c(C)c1c(cc[nH+]c1NCCC[N@@H+](C)CCCNc1ccc2ncn4c2c1c(=O)c1ccccc14)c3C ZINC000005543909 561696524 /nfs/dbraw/zinc/69/65/24/561696524.db2.gz ODYSCXWHTBLJEX-UHFFFAOYSA-N 2 1 637.788 7.483 1 5 KKBFMP Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=[NH+]\CC[NH+]2CCCC2)cc1 ZINC000027650809 561876541 /nfs/dbraw/zinc/87/65/41/561876541.db2.gz VNVWEFFEFQFYLW-MHTZHOPKSA-N 2 1 528.487 7.177 1 5 KKBFMP O=[N+]([O-])c1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCC[N@H+]6CC[C@@H]4[C@]4(C[C@@H]7C=CCCCC[NH+]7[C@H]45)C6)c3[nH]c21 ZINC000049709132 562671217 /nfs/dbraw/zinc/67/12/17/562671217.db2.gz CUSQBMIHIAALDG-JQFAMBKLSA-N 2 1 593.772 6.764 1 5 KKBFMP O=[N+]([O-])c1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCC[NH+]6CC[C@@H]4[C@]4(C[C@@H]7C=CCCCC[N@@H+]7[C@H]45)C6)c3[nH]c21 ZINC000049709132 562671218 /nfs/dbraw/zinc/67/12/18/562671218.db2.gz CUSQBMIHIAALDG-JQFAMBKLSA-N 2 1 593.772 6.764 1 5 KKBFMP O=[N+]([O-])c1cccc2c3ccnc(C4=C[C@@]5(O)CC/C=C\CCCC[NH+]6CC[C@@H]4[C@]4(C[C@@H]7C=CCCCC[N@H+]7[C@H]45)C6)c3[nH]c21 ZINC000049709132 562671219 /nfs/dbraw/zinc/67/12/19/562671219.db2.gz CUSQBMIHIAALDG-JQFAMBKLSA-N 2 1 593.772 6.764 1 5 KKBFMP COc1ccc2c(c1)c1c(ccc3cc[n+](CCC[NH+]4CCC(C5CCN(CC[n+]6ccc7ccc8c(c9cc(OC)ccc9n8C)c7c6)CC5)CC4)cc13)n2C ZINC000095539820 562755296 /nfs/dbraw/zinc/75/52/96/562755296.db2.gz CTVRWAZIYFVGAO-UHFFFAOYSA-N 3 1 761.027 8.389 1 5 KKBFMP COc1ccccc1C[N@@H+](C)CCCN(C)CCC[NH2+]CCCn1c2cc(=[NH2+])ccc-2c2ccc(N)cc2c1-c1ccccc1 ZINC000169718678 562871313 /nfs/dbraw/zinc/87/13/13/562871313.db2.gz SUIMARUJTPHLCU-UHFFFAOYSA-N 3 1 604.843 6.307 1 5 KKBFMP COc1ccccc1CN(C)CCC[N@H+](C)CCC[NH2+]CCCn1c2cc(=[NH2+])ccc-2c2ccc(N)cc2c1-c1ccccc1 ZINC000169718678 562871314 /nfs/dbraw/zinc/87/13/14/562871314.db2.gz SUIMARUJTPHLCU-UHFFFAOYSA-N 3 1 604.843 6.307 1 5 KKBFMP COc1ccccc1CN(C)CCC[N@@H+](C)CCC[NH2+]CCCn1c2cc(=[NH2+])ccc-2c2ccc(N)cc2c1-c1ccccc1 ZINC000169718678 562871315 /nfs/dbraw/zinc/87/13/15/562871315.db2.gz SUIMARUJTPHLCU-UHFFFAOYSA-N 4 1 604.843 6.307 1 5 KKBFMP c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=[NH+]/CC[C@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000299838376 562887849 /nfs/dbraw/zinc/88/78/49/562887849.db2.gz QGSQQXRDJMSVIF-AHDUPELXSA-N 2 1 527.716 7.429 1 5 KKBFMP c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=[NH+]/CCC[C@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000299841184 562888799 /nfs/dbraw/zinc/88/87/99/562888799.db2.gz YLBJZMFDQVANBC-BYHIWNHZSA-N 2 1 541.743 7.819 1 5 KKBFMP O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)[NH2+][C@@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299858190 562892380 /nfs/dbraw/zinc/89/23/80/562892380.db2.gz DHRJMWLGOZCTOM-ZVZYGMPWSA-N 2 1 616.718 6.234 1 5 KKBFMP CC[NH+](C)CCCCOc1cc2oc3cc(OCCCC[N@H+](C)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000653755935 562910945 /nfs/dbraw/zinc/91/09/45/562910945.db2.gz ISHIAMGHTQOMLV-UHFFFAOYSA-N 2 1 636.874 7.899 1 5 KKBFMP CC[NH+](C)CCCCOc1cc2oc3cc(OCCCC[N@H+](C)CC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC ZINC000653755935 562910944 /nfs/dbraw/zinc/91/09/44/562910944.db2.gz ISHIAMGHTQOMLV-UHFFFAOYSA-N 2 1 636.874 7.899 1 5 KKBFMP CC[NH+](C)CCCCOc1cc2oc3cc(OCCCC[N@@H+](C)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000653755935 562910946 /nfs/dbraw/zinc/91/09/46/562910946.db2.gz ISHIAMGHTQOMLV-UHFFFAOYSA-N 2 1 636.874 7.899 1 5 KKBFMP C[N@@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCCC[NH+]2CCOCC2)c1 ZINC000014947417 561744650 /nfs/dbraw/zinc/74/46/50/561744650.db2.gz YITSBGUNCGEFBD-UHFFFAOYSA-N 2 1 629.798 6.608 1 5 KKBFMP C[N@@H+](CCCOc1ccc2c(c1)oc1ccccc1c2=O)Cc1cccc(OC(=O)NCCCCCCC[NH+]2CCOCC2)c1 ZINC000014947415 561744771 /nfs/dbraw/zinc/74/47/71/561744771.db2.gz NSHKRWLPXPEHTJ-UHFFFAOYSA-N 2 1 615.771 6.218 1 5 KKBFMP CC[C@@H]1CCCC[NH+]1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CC[N@@H+]4CCCC[C@@H]4CC)cc3nc2c1 ZINC000026496496 561794424 /nfs/dbraw/zinc/79/44/24/561794424.db2.gz ZWPUGYBFVBXUSX-ISILISOKSA-N 2 1 543.756 6.574 1 5 in-vitro KKBFMP CC[C@@H]1CCCC[N@H+]1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CC[NH+]4CCCC[C@@H]4CC)cc3nc2c1 ZINC000026496496 561794426 /nfs/dbraw/zinc/79/44/26/561794426.db2.gz ZWPUGYBFVBXUSX-ISILISOKSA-N 2 1 543.756 6.574 1 5 in-vitro KKBFMP CC[C@@H]1CCCC[N@@H+]1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CC[NH+]4CCCC[C@@H]4CC)cc3nc2c1 ZINC000026496496 561794428 /nfs/dbraw/zinc/79/44/28/561794428.db2.gz ZWPUGYBFVBXUSX-ISILISOKSA-N 2 1 543.756 6.574 1 5 in-vitro KKBFMP C[C@@H](C/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1)[NH+](C)C ZINC000027639267 561874900 /nfs/dbraw/zinc/87/49/00/561874900.db2.gz OAASKINNJUWLMI-RGVWWLMMSA-N 2 1 516.476 7.032 1 5 KKBFMP C[C@H](C/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1)[NH+](C)C ZINC000027639272 561874943 /nfs/dbraw/zinc/87/49/43/561874943.db2.gz OAASKINNJUWLMI-UQVNNWKDSA-N 2 1 516.476 7.032 1 5 KKBFMP Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=[NH+]\CC[NH+]2CCCCC2)cc1 ZINC000027651167 561876652 /nfs/dbraw/zinc/87/66/52/561876652.db2.gz GMESOLVUIGLPDE-DNGXXSEMSA-N 2 1 542.514 7.567 1 5 KKBFMP C[C@@H]1CCCC[NH+]1CCC(=O)Nc1ccc2[nH]c3ccc(NC(=O)CC[N@@H+]4CCCC[C@@H]4C)cc3c(=O)c2c1 ZINC000095606615 562782263 /nfs/dbraw/zinc/78/22/63/562782263.db2.gz AUEWEHMRNGTAAA-SZPZYZBQSA-N 2 1 531.701 5.500 1 5 KKBFMP C[C@@H]1CCCC[N@H+]1CCC(=O)Nc1ccc2[nH]c3ccc(NC(=O)CC[NH+]4CCCC[C@@H]4C)cc3c(=O)c2c1 ZINC000095606615 562782264 /nfs/dbraw/zinc/78/22/64/562782264.db2.gz AUEWEHMRNGTAAA-SZPZYZBQSA-N 2 1 531.701 5.500 1 5 KKBFMP C[C@@H]1CCCC[N@@H+]1CCC(=O)Nc1ccc2[nH]c3ccc(NC(=O)CC[NH+]4CCCC[C@@H]4C)cc3c(=O)c2c1 ZINC000095606615 562782265 /nfs/dbraw/zinc/78/22/65/562782265.db2.gz AUEWEHMRNGTAAA-SZPZYZBQSA-N 2 1 531.701 5.500 1 5 KKBFMP C[N+](C)(C)CC(C[N+](C)(C)C)Oc1ccc2c(c1)-c1nc3[nH]c(nc4nc(nc5[nH]c(nc-2n1)c1ccccc15)-c1ccccc1-4)c1ccccc13 ZINC000162252134 717154497 /nfs/dbraw/zinc/15/44/97/717154497.db2.gz DKQBYPWSTXOAEM-UHFFFAOYSA-N 2 1 688.840 7.029 1 5 in-vivo KKBFMP COc1cc2c3cc1Oc1c(OC)c(OC)cc4c1[C@H](Cc1ccc(cc1)Oc1cc(ccc1O)C[C@H]3[N@@H+](C)CC2)[N+](C)(C)CC4 ZINC000238745066 717162203 /nfs/dbraw/zinc/16/22/03/717162203.db2.gz XZXPPGQYMYBQBF-IHLOFXLRSA-O 2 1 623.770 7.004 1 5 KKBFMP Cc1c2c(cc3c1ccnc3C(=O)NCC[NH+](C)C)c1cc(OC(=O)N3CC[NH+](C(c4ccccc4)c4ccccc4)CC3)ccc1n2C ZINC000026287901 561780077 /nfs/dbraw/zinc/78/00/77/561780077.db2.gz HUENBSDKUGFZOP-UHFFFAOYSA-N 2 1 654.815 6.386 1 5 KKBFMP C[C@H]1CCCC[N@H+]1CCC/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 ZINC000027649758 561876437 /nfs/dbraw/zinc/87/64/37/561876437.db2.gz ABZPBRVAFRXTLY-DVLQHGRISA-N 2 1 501.678 7.039 1 5 KKBFMP OCC[NH2+]CC/[NH+]=c1\cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1 ZINC000027652497 561876825 /nfs/dbraw/zinc/87/68/25/561876825.db2.gz YZUOEQJKTDKUNB-FEZSWGLMSA-N 2 1 518.448 5.663 1 5 KKBFMP CC[N@@H+]1CCC[C@@H](/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)C1 ZINC000027653176 561876893 /nfs/dbraw/zinc/87/68/93/561876893.db2.gz LROYQWYDRRJRTL-RUFHTUCISA-N 2 1 542.514 7.566 1 5 KKBFMP CC[N@H+]1CCC[C@@H](/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)C1 ZINC000027653176 561876895 /nfs/dbraw/zinc/87/68/95/561876895.db2.gz LROYQWYDRRJRTL-RUFHTUCISA-N 2 1 542.514 7.566 1 5 KKBFMP C=C1[NH2+]C(=C)C(C(=O)OCC[N@@H+](C)[C@H](c2ccccc2)C2CCCCC2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000169297215 562852507 /nfs/dbraw/zinc/85/25/07/562852507.db2.gz TWNAUTMQNPBBFJ-NXQBBBIXSA-N 2 1 561.679 6.640 1 5 KKBFMP c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=[NH+]/CC[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000299838377 562887840 /nfs/dbraw/zinc/88/78/40/562887840.db2.gz QGSQQXRDJMSVIF-SURLOUDSSA-N 2 1 527.716 7.429 1 5 KKBFMP c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=[NH+]/C[C@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000299839963 562888368 /nfs/dbraw/zinc/88/83/68/562888368.db2.gz UESKUWXHNZXCQX-MNALCFIGSA-N 2 1 513.689 7.039 1 5 KKBFMP Nc1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccc(NC(=O)[C@@H]([NH3+])CCCC[NH3+])cc3)c3ccc2n3)cc1 ZINC000299866792 562894734 /nfs/dbraw/zinc/89/47/34/562894734.db2.gz PJPPKIZWEIJLRB-QNGWXLTQSA-N 2 1 772.957 10.515 1 5 KKBFMP Nc1ccc(-c2c3ccc(n3)c(-c3ccc(NC(=O)[C@@H]([NH3+])CCCC[NH3+])cc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1 ZINC000299866792 562894735 /nfs/dbraw/zinc/89/47/35/562894735.db2.gz PJPPKIZWEIJLRB-QNGWXLTQSA-N 2 1 772.957 10.515 1 5 KKBFMP C/C=C1/C[N@@+]2(C)CCc3c4c(ccc(O)c4C4=C[C@@]5(CC)CCC[N@@H+]6CCc7c8ccccc8n4c7[C@H]65)[nH]c3[C@H]2C[C@@H]1CCO ZINC000254043132 717169503 /nfs/dbraw/zinc/16/95/03/717169503.db2.gz ILPBHDHHAZOYPC-RBBMVLDQSA-O 2 1 603.831 7.213 1 5 KKBFMP C/C=C1/C[N@@+]2(C)CCc3c4c(ccc(O)c4C4=C[C@@]5(CC)CCC[N@H+]6CCc7c8ccccc8n4c7[C@H]65)[nH]c3[C@H]2C[C@@H]1CCO ZINC000254043132 717169504 /nfs/dbraw/zinc/16/95/04/717169504.db2.gz ILPBHDHHAZOYPC-RBBMVLDQSA-O 2 1 603.831 7.213 1 5 KKBFMP C[C@@H]1CCC[NH+](CCC(=O)Nc2ccc3cc4ccc(NC(=O)CC[N@@H+]5CCC[C@H](C)C5)cc4nc3c2)C1 ZINC000026498551 561794838 /nfs/dbraw/zinc/79/48/38/561794838.db2.gz JGEGKUSUCAFTEW-ZRZAMGCNSA-N 2 1 515.702 5.509 1 5 KKBFMP C[C@@H]1CCC[N@@H+](CCC(=O)Nc2ccc3cc4ccc(NC(=O)CC[NH+]5CCC[C@H](C)C5)cc4nc3c2)C1 ZINC000026498551 561794840 /nfs/dbraw/zinc/79/48/40/561794840.db2.gz JGEGKUSUCAFTEW-ZRZAMGCNSA-N 2 1 515.702 5.509 1 5 KKBFMP C[C@@H]1CCC[N@H+](CCC(=O)Nc2ccc3cc4ccc(NC(=O)CC[NH+]5CCC[C@H](C)C5)cc4nc3c2)C1 ZINC000026498551 561794842 /nfs/dbraw/zinc/79/48/42/561794842.db2.gz JGEGKUSUCAFTEW-ZRZAMGCNSA-N 2 1 515.702 5.509 1 5 KKBFMP O=C1c2ccccc2C(=O)N1CCC[NH+]1CCN(CC/[NH+]=c2/cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)CC1 ZINC000028332565 561912923 /nfs/dbraw/zinc/91/29/23/561912923.db2.gz ONPKQFLIPCRHOS-QJOMKUNGSA-N 2 1 730.700 7.385 1 5 KKBFMP C=C1[NH2+]C(=C)C(C(=O)O[C@H](C)C[N@@H+](C)C[C@@H]2COc3ccccc3O2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C ZINC000029204282 562004884 /nfs/dbraw/zinc/00/48/84/562004884.db2.gz XICJUBHECCAKFW-VZAMCCPMSA-N 2 1 579.650 5.325 1 5 KKBFMP COc1ccccc1C[NH2+][C@H]1C2CC[N+](Cc3ccccc3)(CC2)[C@H]1C(c1ccccc1)c1ccccc1 ZINC000036323566 562055253 /nfs/dbraw/zinc/05/52/53/562055253.db2.gz CTCZUHQOMRXMTM-ZDNIURGKSA-N 2 1 503.710 6.795 1 5 KKBFMP C[C@H]1CCCC[NH+]1CCC(=O)Nc1ccc2[nH]c3ccc(NC(=O)CC[N@@H+]4CCCC[C@@H]4C)cc3c(=O)c2c1 ZINC000095606616 562782233 /nfs/dbraw/zinc/78/22/33/562782233.db2.gz AUEWEHMRNGTAAA-VXKWHMMOSA-N 2 1 531.701 5.500 1 5 KKBFMP COc1ccc(C[C@H]2c3cc(OC)c(OC)c(OC)c3CC[N+]2(C)C)cc1Oc1ccc(C[C@H]2c3cc4c(c(OC)c3CC[N@@H+]2C)OCO4)cc1 ZINC000161474585 562849188 /nfs/dbraw/zinc/84/91/88/562849188.db2.gz BWMIXNFPFRIESN-LQJZCPKCSA-N 2 1 697.849 6.939 1 5 KKBFMP [NH3+][C@H]1CC[N@+](Cc2ccccc2)(C(=O)C[C@H](C(=O)NCc2cccc(C(F)(F)F)c2)N2C(=O)[C@@H](N3C(=O)OC[C@@H]3c3ccccc3)[C@H]2/C=C/c2ccccc2)C1 ZINC000253675986 562882746 /nfs/dbraw/zinc/88/27/46/562882746.db2.gz LGFIAHMCUPANBI-WBAOBIQRSA-O 2 1 766.841 5.841 1 5 KKBFMP O=C(CCC[C@@H]1[C@H]2CCC[N@@H+]3CCC[C@H](C[NH+]1Cc1c4ccccc4cc4ccccc41)[C@@H]23)c1ccc(Cl)cc1 ZINC000299835104 562886707 /nfs/dbraw/zinc/88/67/07/562886707.db2.gz KLMHCAKPDNUCFZ-TUHVWFNXSA-N 2 1 551.174 8.374 1 5 KKBFMP O=C(CCC[C@@H]1[C@H]2CCC[N@H+]3CCC[C@H](C[NH+]1Cc1c4ccccc4cc4ccccc41)[C@@H]23)c1ccc(Cl)cc1 ZINC000299835104 562886708 /nfs/dbraw/zinc/88/67/08/562886708.db2.gz KLMHCAKPDNUCFZ-TUHVWFNXSA-N 2 1 551.174 8.374 1 5 KKBFMP O=C(CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@H](C[N@@H+]1Cc1c4ccccc4cc4ccccc41)[C@@H]23)c1ccc(Cl)cc1 ZINC000299835104 562886709 /nfs/dbraw/zinc/88/67/09/562886709.db2.gz KLMHCAKPDNUCFZ-TUHVWFNXSA-N 2 1 551.174 8.374 1 5 KKBFMP O=C(CCC[C@@H]1[C@H]2CCC[NH+]3CCC[C@H](C[N@H+]1Cc1c4ccccc4cc4ccccc41)[C@@H]23)c1ccc(Cl)cc1 ZINC000299835104 562886710 /nfs/dbraw/zinc/88/67/10/562886710.db2.gz KLMHCAKPDNUCFZ-TUHVWFNXSA-N 2 1 551.174 8.374 1 5 KKBFMP COc1cc2c3c(c1O)Oc1cccc(c1)C[C@@H]1c4cc(c(OC)cc4CC[N@H+]1C)Oc1cc(ccc1O)C[C@H]3[N+](C)(C)CC2 ZINC000008035425 561704438 /nfs/dbraw/zinc/70/44/38/561704438.db2.gz MZTXBESCVZFFQE-FQLXRVMXSA-O 2 1 609.743 6.701 1 5 KKBFMP O=C1c2cccc3cc4ccccc4c(c32)C(=O)N1CCC[NH2+]CC[NH2+]CCCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000027520295 561863512 /nfs/dbraw/zinc/86/35/12/561863512.db2.gz RSPOEUCVQSNRRK-UHFFFAOYSA-N 2 1 634.736 6.151 1 5 KKBFMP C[C@@H]1CCCC[N@H+]1CCC/[NH+]=c1\cc2n(-c3ccccc3)c3ccccc3nc-2cc1Nc1ccccc1 ZINC000027649753 561876426 /nfs/dbraw/zinc/87/64/26/561876426.db2.gz ABZPBRVAFRXTLY-KXHAFNDUSA-N 2 1 501.678 7.039 1 5 KKBFMP CC[N@@H+]1CCC[C@H](/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)C1 ZINC000027653180 561876929 /nfs/dbraw/zinc/87/69/29/561876929.db2.gz LROYQWYDRRJRTL-UEFPLHAKSA-N 2 1 542.514 7.566 1 5 KKBFMP CC[N@H+]1CCC[C@H](/[NH+]=c2\cc3n(-c4ccc(Cl)cc4)c4ccccc4nc-3cc2Nc2ccc(Cl)cc2)C1 ZINC000027653180 561876932 /nfs/dbraw/zinc/87/69/32/561876932.db2.gz LROYQWYDRRJRTL-UEFPLHAKSA-N 2 1 542.514 7.566 1 5 KKBFMP Cc1ccc(-c2c3ccc(n3)c(-c3ccc([N+](C)(C)C)cc3)c3ccc([nH]3)c(-c3ccc([N+](C)(C)C)cc3)c3ccc(n3)c(-c3ccc(C)cc3)c3ccc2[nH]3)cc1 ZINC000095539922 562755385 /nfs/dbraw/zinc/75/53/85/562755385.db2.gz QYEHWNHYRNHXIW-UHFFFAOYSA-N 2 1 759.014 12.548 1 5 KKBFMP COc1ccc2cc3[n+](cc2c1OCC[N@@H+](CCn1cncc1[N+](=O)[O-])Cc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2 ZINC000096926850 562802357 /nfs/dbraw/zinc/80/23/57/562802357.db2.gz AOHMZPSNDMVWLV-UHFFFAOYSA-N 2 1 629.093 5.427 1 5 KKBFMP CC[NH+](CC)CCOc1cc2oc3cc(OCC[NH+](CC)CC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000148459643 562841379 /nfs/dbraw/zinc/84/13/79/562841379.db2.gz NHIKOSFZGAEZMU-UHFFFAOYSA-N 2 1 608.820 7.119 1 5 KKBFMP CC[C@H]1C2=Cc3[nH]c4c(c3C)C(=O)C(C(=O)OC)=C4C3=NC(=Cc4[nH]c(c(C(C)=O)c4C)C=C([NH2+]2)[C@@H]1C)[C@@H](C)[C@@H]3CCC(=O)OCC[N+](C)(C)C ZINC000150600372 562847124 /nfs/dbraw/zinc/84/71/24/562847124.db2.gz WAMSIMOWFJYGCK-INSGPNAFSA-O 2 1 696.869 6.801 1 5 KKBFMP Cc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(C)cc4)c-3c/c2=[NH+]/C[C@@H]2CCC[N@H+]3CCCC[C@H]23)cc1 ZINC000299839218 562888098 /nfs/dbraw/zinc/88/80/98/562888098.db2.gz RYXSQFQJAOQSNC-BYHIWNHZSA-N 2 1 541.743 7.656 1 5 KKBFMP O=C(c1ccc(OCC[NH+]2CCCCC2)cc1)[C@@H]1[C@H](c2ccccc2)[C@@H](c2ccccc2)[NH2+][C@]12C(=O)Nc1ccc([N+](=O)[O-])cc12 ZINC000299858189 562892403 /nfs/dbraw/zinc/89/24/03/562892403.db2.gz DHRJMWLGOZCTOM-ZEWDBUAUSA-N 2 1 616.718 6.234 1 5 KKBFMP COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CC[N@H+]1C)Oc1c(O)c(OC)cc3c1[C@H](C2)[N+](C)(C)CC3 ZINC000085530353 565135963 /nfs/dbraw/zinc/13/59/63/565135963.db2.gz WMLUIAYRBBKAJC-KYJUHHDHSA-O 2 1 623.770 7.004 1 5 biogenic,in-vitro KKBFMP