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+]12CC[C@]34c5ccccc5N5C=C6[C@@H]7N(C=C([C@H]53)[C@@H](C[C@@H]41)/C(=C\CO)C2)c1ccccc1[C@@]71CC[N+]2(C)C/C(=C/CO)[C@@H]6C[C@@H]12 ZINC000008234274 717107036 /nfs/dbraw/zinc/10/70/36/717107036.db2.gz IIYHWTVUYIYKKG-OKJFYEFZSA-N 2 0 614.834 4.363 1 5 KIBFRP C[N+](C)(CCCCCC[N+](C)(C)CCCN1C(=O)c2cc(F)c(F)cc2C1=O)CCCN1C(=O)c2ccccc2C1=O ZINC000025987642 561764354 /nfs/dbraw/zinc/76/43/54/561764354.db2.gz RLRWLPXJRRENAS-UHFFFAOYSA-N 2 0 584.708 4.350 1 5 KIBFRP Cc1ccc2c(c1)C(=O)N(CCC[N+](C)(C)CCCCCC[N+](C)(C)CCCN1C(=O)c3ccccc3C1=O)C2=O ZINC000025988327 561764427 /nfs/dbraw/zinc/76/44/27/561764427.db2.gz FTKMELWZVZBZRX-UHFFFAOYSA-N 2 0 562.755 4.381 1 5 KIBFRP C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCC[C@@H]4CCO)ccc2-3)CCCC[C@@H]1CCO ZINC000026647495 717114048 /nfs/dbraw/zinc/11/40/48/717114048.db2.gz SZVDRBYYPUPHQW-KXRXCYCYSA-P 2 0 606.808 4.318 1 5 KIBFRP CCC1=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(N)=O)=C(COCC[NH3+])N1 ZINC000026724498 561815800 /nfs/dbraw/zinc/81/58/00/561815800.db2.gz NTTOSPBYGRNOJQ-XIFFEERXSA-N 2 0 666.823 4.249 1 5 KIBFRP CCC1=C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(N)=O)=C(COCC[NH3+])N1 ZINC000026724504 561815794 /nfs/dbraw/zinc/81/57/94/561815794.db2.gz NTTOSPBYGRNOJQ-MGBGTMOVSA-N 2 0 666.823 4.249 1 5 KIBFRP CCC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCC[NH3+])N1 ZINC000026724512 561815809 /nfs/dbraw/zinc/81/58/09/561815809.db2.gz FLMJQBHJNDEDJH-MGBGTMOVSA-N 2 0 666.823 4.249 1 5 KIBFRP CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCC(c3ccccc3)(c3ccccc3)CC2)=C(COCC[NH3+])N1 ZINC000026724522 561815779 /nfs/dbraw/zinc/81/57/79/561815779.db2.gz FLMJQBHJNDEDJH-XIFFEERXSA-N 2 0 666.823 4.249 1 5 in-vivo KIBFRP CN(CCNC(=O)c1cc(NCC[NH+](C)C)c2c(c1)[nH]c1ccccc1c2=O)CCNC(=O)c1ccc(NCC[NH+](C)C)c2c(=O)c3ccccc3[nH]c12 ZINC000026832832 561823306 /nfs/dbraw/zinc/82/33/06/561823306.db2.gz JNKXXSRTKJKQPR-UHFFFAOYSA-N 2 0 731.902 4.127 1 5 KIBFRP CN(CCNc1ccc(C(=O)NCC[NH+](C)C)c2[nH]c3ccccc3c(=O)c12)CCNc1ccc(C(=O)NCC[NH+](C)C)c2[nH]c3ccccc3c(=O)c12 ZINC000026837133 561824806 /nfs/dbraw/zinc/82/48/06/561824806.db2.gz HOOFXGXTHWRVCI-UHFFFAOYSA-N 2 0 731.902 4.127 1 5 KIBFRP C[NH+](C)CCNc1ccc(C(=O)NCCCNC(=O)c2cc(NCC[NH+](C)C)c3c(c2)[nH]c2ccccc2c3=O)c2[nH]c3ccccc3c(=O)c12 ZINC000026839834 561825438 /nfs/dbraw/zinc/82/54/38/561825438.db2.gz DWOLQDFMOWXBDT-UHFFFAOYSA-N 2 0 688.833 4.173 1 5 KIBFRP O=[N+]([O-])c1ccc2c(c1)C[C@H]([NH2+]CC1CC[NH+](CCNS(=O)(=O)c3cccc4ccccc43)CC1)CCC2 ZINC000027763706 561884358 /nfs/dbraw/zinc/88/43/58/561884358.db2.gz MQXWKDIFOXIPIR-AREMUKBSSA-N 2 0 536.698 4.276 1 5 KIBFRP O=[N+]([O-])c1ccc2c(c1)C[C@@H]([NH2+]CC1CC[NH+](CCNS(=O)(=O)c3cccc4ccccc43)CC1)CCC2 ZINC000027763714 561884334 /nfs/dbraw/zinc/88/43/34/561884334.db2.gz MQXWKDIFOXIPIR-SANMLTNESA-N 2 0 536.698 4.276 1 5 KIBFRP C[N+](C)(CCCCCCC[N+](C)(C)CCCN1C(=O)c2ccccc2C1=O)CCCN1C(=O)c2ccccc2C1=O ZINC000027980027 561891623 /nfs/dbraw/zinc/89/16/23/561891623.db2.gz OSALRKZRWVYPFR-UHFFFAOYSA-N 2 0 562.755 4.462 1 5 in-vitro KIBFRP C[NH+](C)CCCN(CCC[NH+](C)C)C(=O)CCNS(=O)(=O)c1ccc(NCC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000028338827 561913723 /nfs/dbraw/zinc/91/37/23/561913723.db2.gz OSZIVOFXHRKDIM-UHFFFAOYSA-N 2 0 638.835 4.239 1 5 KIBFRP O=C(CC[NH+]1CCCCC1)Nc1ccc2c(c1)[nH]c1cc(NC(=O)CC[NH+]3CCCCC3)ccc1c2=O ZINC000028393923 561922776 /nfs/dbraw/zinc/92/27/76/561922776.db2.gz SIFRIGLNJULFCF-UHFFFAOYSA-N 2 0 503.647 4.310 1 5 KIBFRP O=C(CC[NH+]1CCCCC1)Nc1ccc2[nH]c3ccc(NC(=O)CC[NH+]4CCCCC4)cc3c(=O)c2c1 ZINC000028395612 561922997 /nfs/dbraw/zinc/92/29/97/561922997.db2.gz IDUUHJZJFNJEON-UHFFFAOYSA-N 2 0 503.647 4.310 1 5 KIBFRP C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=O)NCC[NH2+]C3CCN(c4ccccc4[N+](=O)[O-])CC3)c2)C1C(=O)OC ZINC000028460913 561925159 /nfs/dbraw/zinc/92/51/59/561925159.db2.gz QQNJHHMVUURWQD-SVNRFNMRSA-N 2 0 606.680 4.396 1 5 KIBFRP C[NH+](C)CCCNc1cc2c(=O)n(CCC[NH+](C)C)c(=O)c3ccc4c5ccc6c(=O)n(CCC[NH+](C)C)c(=O)c7ccc(c1c4c32)c5c67 ZINC000028820455 561966043 /nfs/dbraw/zinc/96/60/43/561966043.db2.gz DLJDBCDEWJFYDN-UHFFFAOYSA-N 3 0 660.819 4.230 1 5 KIBFRP [NH3+]CCCC[NH2+]CCCC[NH2+]Cc1c2ccccc2c(C[NH2+]CCCC[NH2+]CCCC[NH3+])c2ccccc21 ZINC000029135515 562004531 /nfs/dbraw/zinc/00/45/31/562004531.db2.gz ZUPMGRRGEQYHFJ-UHFFFAOYSA-N 6 0 520.810 4.390 1 5 KIBFRP C=C1[NH2+]C(=C)C(C(=O)OCC[N@H+](C)C[C@@H]2COc3ccccc3O2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000029204222 562004889 /nfs/dbraw/zinc/00/48/89/562004889.db2.gz JBGWBMCVMVJNTC-NLHYWVHXSA-N 2 0 537.569 4.158 1 5 KIBFRP C=C1[NH2+]C(=C)C(C(=O)OCC[N@H+](C)C[C@@H]2COc3ccccc3O2)[C@@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000029204227 562004899 /nfs/dbraw/zinc/00/48/99/562004899.db2.gz JBGWBMCVMVJNTC-JVZBGVBISA-N 2 0 537.569 4.158 1 5 KIBFRP C[N+](C)(CCCCCCC[N+](C)(C)CCCN1C(=O)[C@H]2CCCC[C@@H]2C1=O)CCCN1C(=O)[C@@H]2CCCC[C@H]2C1=O ZINC000029209954 562005626 /nfs/dbraw/zinc/00/56/26/562005626.db2.gz DNWIGZVZEVCVLT-JFKGYSMFSA-N 2 0 574.851 4.220 1 5 KIBFRP C=C1[NH2+]C(=C)C(C(=O)OCC[N@H+](C)C[C@@H]2COc3ccccc3O2)[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC ZINC000029211580 562005788 /nfs/dbraw/zinc/00/57/88/562005788.db2.gz YPULZJXQBKVULX-VRXFCTIQSA-N 2 0 537.569 4.158 1 5 KIBFRP C=C1[NH2+]C(=C)C(C(=O)OCC[N@H+](C)C[C@@H]2COc3ccccc3O2)[C@@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC ZINC000029211585 562005815 /nfs/dbraw/zinc/00/58/15/562005815.db2.gz YPULZJXQBKVULX-CTOOMRTGSA-N 2 0 537.569 4.158 1 5 KIBFRP Cc1cccc2nc3cccc(C(=O)NCC[NH2+]CCC[NH2+]CCNC(=O)c4cccc5nc6cccc(C)c6nc54)c3nc12 ZINC000029212257 562005970 /nfs/dbraw/zinc/00/59/70/562005970.db2.gz CEJAIVFJGXQNMM-UHFFFAOYSA-N 2 0 600.727 4.225 1 5 KIBFRP c1ccc(N2CC[NH+](Cc3ccc4nc5ccc(C[NH+]6CCN(c7ccccn7)CC6)cc5nc4c3)CC2)nc1 ZINC000032038182 562036817 /nfs/dbraw/zinc/03/68/17/562036817.db2.gz UYXCIYSTHJWBQM-UHFFFAOYSA-N 2 0 530.680 4.217 1 5 KIBFRP C[N+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N+]4(C)CCCC[C@H]4CCO)ccc2-3)CCCC[C@@H]1CCO ZINC000038146355 717125658 /nfs/dbraw/zinc/12/56/58/717125658.db2.gz SZVDRBYYPUPHQW-SCAUKORFSA-P 2 0 606.808 4.318 1 5 KIBFRP C[N+]1(Cc2ccccc2)CCN(C(=O)CCCCCCC(=O)N2CC[N+](C)(Cc3ccccc3)CC2)CC1 ZINC000040496745 562077515 /nfs/dbraw/zinc/07/75/15/562077515.db2.gz YUQSQGSIUVBAET-UHFFFAOYSA-N 2 0 520.762 4.305 1 5 KIBFRP O=C(N[C@H]1CC[N@@H+](CCc2ccc(OC3CC[NH2+]CC3)c([N+](=O)[O-])c2)C1)c1ccc(Cl)c(Cl)c1 ZINC000040933868 562084598 /nfs/dbraw/zinc/08/45/98/562084598.db2.gz XBPOLWOQOJICCC-SFHVURJKSA-N 2 0 507.418 4.079 1 5 KIBFRP C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CC[N+](C)(C)CC5)c4)ccc3F)c2)CC[NH2+]1 ZINC000042851585 717127862 /nfs/dbraw/zinc/12/78/62/717127862.db2.gz NXGNXTJVCQAXEF-VWLOTQADSA-O 2 0 544.739 4.108 1 5 KIBFRP O=C(CC[NH+]1CCCCC1)NCc1cccc2cc3cccc(CNC(=O)CC[NH+]4CCCCC4)c3nc21 ZINC000045285538 562660131 /nfs/dbraw/zinc/66/01/31/562660131.db2.gz UBCOBJFXGLVDDH-UHFFFAOYSA-N 2 0 515.702 4.372 1 5 KIBFRP O=C(CCC[NH+]1CCCC1)NCc1cccc2cc3cccc(CNC(=O)CCC[NH+]4CCCC4)c3nc21 ZINC000045288194 562660273 /nfs/dbraw/zinc/66/02/73/562660273.db2.gz DPNRVYJYCOXFLT-UHFFFAOYSA-N 2 0 515.702 4.372 1 5 KIBFRP C[NH+](C)CCNC(=O)c1ccc(NCCC[N@H+](C)CCCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)c2c(=O)c3ccccc3[nH]c12 ZINC000049615866 562666696 /nfs/dbraw/zinc/66/66/96/562666696.db2.gz XTFKWUVTEZMQOQ-UHFFFAOYSA-N 2 0 677.762 4.454 1 5 KIBFRP C[NH+](C)CCNC(=O)c1ccc(NCCC[N@H+](C)CCCN2C(=O)c3cccc4cccc(c43)C2=O)c2c(=O)c3cc([N+](=O)[O-])ccc3[nH]c12 ZINC000049639844 562667806 /nfs/dbraw/zinc/66/78/06/562667806.db2.gz LLIAFROZEOYPPM-UHFFFAOYSA-N 2 0 677.762 4.454 1 5 KIBFRP C[NH+](C)CCNC(=O)c1ccc(NCCC[N@H+](C)CCCN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)c2c(=O)c3cc([N+](=O)[O-])ccc3[nH]c12 ZINC000049650260 562668066 /nfs/dbraw/zinc/66/80/66/562668066.db2.gz BPBSPCUCFQMDKR-UHFFFAOYSA-N 2 0 722.759 4.362 1 5 KIBFRP Cn1cc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5cc(C(=O)NCCC[NH+]6CCCC6)n(C)c5)c4[nH]c23)cc1C(=O)NCCC[NH+]1CCCC1 ZINC000049679196 562668772 /nfs/dbraw/zinc/66/87/72/562668772.db2.gz MJYIDNXPQJAJHJ-UHFFFAOYSA-N 2 0 747.901 4.294 1 5 KIBFRP COc1ccccc1C[NH2+]CCCCn1c(=O)c2ccc3c(=O)n(CCCC[NH2+]Cc4ccccc4OC)c(=O)c4ccc(c1=O)c2c34 ZINC000049722815 562672576 /nfs/dbraw/zinc/67/25/76/562672576.db2.gz PMXSHJZMUOBYQO-UHFFFAOYSA-N 2 0 648.760 4.223 1 5 KIBFRP Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H]([NH3+])CC[N+](C)(C)C)CC5)CCCC4)c3Cl)c2n1 ZINC000049776341 562679409 /nfs/dbraw/zinc/67/94/09/562679409.db2.gz HJPYQPWVTVOICU-NDEPHWFRSA-N 2 0 734.771 4.423 1 5 KIBFRP CC1(C)Cc2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)cc5C(=O)N1CC[N+](C)(C)CC1)CC4(C)C)cc3C(=O)N1CC[N+](C)(C)CC1 ZINC000049781452 562683088 /nfs/dbraw/zinc/68/30/88/562683088.db2.gz UUACTOHKIGJCAH-UHFFFAOYSA-O 2 0 652.888 4.420 1 5 KIBFRP C[NH+](C)CCOCCn1c2ccccc2c2c3c(c4c5ccccc5[nH]c4c21)C(=O)N(CC[NH+](C)C)C3=O ZINC000073168536 562734701 /nfs/dbraw/zinc/73/47/01/562734701.db2.gz KDXFTXDHGWJADE-UHFFFAOYSA-N 2 0 511.626 4.165 1 5 KIBFRP Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CC[N+]6(CC5)CC[N+](C)(C)CC6)CCOCC4)c3Cl)c2n1 ZINC000082178794 562741817 /nfs/dbraw/zinc/74/18/17/562741817.db2.gz OYRVSOVPWBWKJP-UHFFFAOYSA-N 2 0 706.737 4.314 1 5 KIBFRP CC[C@H]([NH2+]C)C(=O)N[C@@H]1C(=O)N2[C@H](CC[C@H]2C(=O)NC(c2ccccc2)c2ccccc2)CC[C@@H]1CC[NH2+]Cc1ccc([N+](=O)[O-])cc1 ZINC000082182083 562742077 /nfs/dbraw/zinc/74/20/77/562742077.db2.gz CQDFDYIAENVHDT-SDDWGXRISA-N 2 0 654.812 4.233 1 5 KIBFRP C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CC[NH2+]CC3)cc2)cc1[N+](=O)[O-] ZINC000084758866 562752782 /nfs/dbraw/zinc/75/27/82/562752782.db2.gz CVFFUCGJYBTGIV-HSZRJFAPSA-N 2 0 584.768 4.330 1 5 KIBFRP C[NH+](C)CCNC(=O)c1ccc(NCCC[NH+](C)CCCNc2ccc(C(=O)NCC[NH+](C)C)c3[nH]c4ccc(O)cc4c(=O)c23)c2c(=O)c3cc(O)ccc3[nH]c12 ZINC000095541947 562756428 /nfs/dbraw/zinc/75/64/28/562756428.db2.gz PTMRWOMXJIZEQQ-UHFFFAOYSA-N 3 0 791.954 4.318 1 5 KIBFRP C[NH+](C)CCNC(=O)c1ccc(NCCC[NH+](C)CCCNc2ccc(C(=O)NCC[NH+](C)C)c3[nH]c4ccccc4c(=O)c23)c2c(=O)c3ccccc3[nH]c12 ZINC000095542596 562756815 /nfs/dbraw/zinc/75/68/15/562756815.db2.gz QXCHSGGVBVDZLT-UHFFFAOYSA-N 3 0 759.956 4.495 1 5 KIBFRP C[NH+](C)CCNc1ccc(C(=O)NCCC[NH+](C)CCCNC(=O)c2ccc(NCC[NH+](C)C)c3c(=O)c4ccccc4[nH]c23)c2[nH]c3ccccc3c(=O)c12 ZINC000095542795 562756854 /nfs/dbraw/zinc/75/68/54/562756854.db2.gz MYOUXJUOPPYYMO-UHFFFAOYSA-N 3 0 759.956 4.495 1 5 KIBFRP C[NH+](C)CCNc1ccc(C(=O)NCCC[N@H+](C)CCCNC(=O)c2cc(NCC[NH+](C)C)c3c(c2)[nH]c2ccccc2c3=O)c2[nH]c3ccccc3c(=O)c12 ZINC000095546141 562758329 /nfs/dbraw/zinc/75/83/29/562758329.db2.gz YIAKCAQFRPYEOW-UHFFFAOYSA-N 3 0 759.956 4.495 1 5 KIBFRP COc1ccc2[nH]c3c(C(=O)NCC[NH+](C)C)ccc(NCCN(C)CCNc4ccc(C(=O)NCC[NH+](C)C)c5[nH]c6ccc(OC)cc6c(=O)c45)c3c(=O)c2c1 ZINC000095546246 562758390 /nfs/dbraw/zinc/75/83/90/562758390.db2.gz JNOHQGWBYAPGIF-UHFFFAOYSA-N 2 0 791.954 4.144 1 5 KIBFRP C[NH2+]CCOCCn1c(=O)c2ccc3c4c(N5CCCCC5)cc5c(=O)n(CCOCC[NH2+]C)c(=O)c6ccc(c7c(N8CCCCC8)cc(c1=O)c2c37)c4c65 ZINC000095547487 562758728 /nfs/dbraw/zinc/75/87/28/562758728.db2.gz IGGNISZZXPREAI-UHFFFAOYSA-N 2 0 758.920 4.416 1 5 KIBFRP Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H]([NH3+])CCCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000095550024 562759915 /nfs/dbraw/zinc/75/99/15/562759915.db2.gz XQXPVKTVGKWGQB-PMERELPUSA-N 2 0 778.824 4.440 1 5 KIBFRP CC(=O)O[C@H]1[C@@H]([N+]2(C)CCOCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@H](N5CC[N+](C)(C)CC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095559359 562762711 /nfs/dbraw/zinc/76/27/11/562762711.db2.gz HEWXCUHFARWDQR-XKEDBODMSA-N 2 0 531.826 4.177 1 5 KIBFRP CC(=O)O[C@H]1[C@@H]([N+]2(C)CCOCC2)C[C@H]2[C@@H]3CC[C@H]4C[C@@H]([N+]5(C)CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000095560980 562763235 /nfs/dbraw/zinc/76/32/35/562763235.db2.gz IKOKJEYRUVNNER-RYWJELEGSA-N 2 0 518.783 4.262 1 5 KIBFRP Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC4(C(=O)N5CCN(C(=O)[C@@H]([NH3+])CCC[N+](C)(C)C)CC5)CCOCC4)c3Cl)c2n1 ZINC000095606973 562782551 /nfs/dbraw/zinc/78/25/51/562782551.db2.gz FQVSDHOWSLEEKJ-LJAQVGFWSA-N 2 0 764.797 4.049 1 5 in-man KIBFRP COc1ccc2[nH]c3cc(C(=O)NCCN(C)CCNC(=O)c4ccc(NCC[NH+](C)C)c5c(=O)c6cc(OC)ccc6[nH]c45)cc(NCC[NH+](C)C)c3c(=O)c2c1 ZINC000095610709 562784548 /nfs/dbraw/zinc/78/45/48/562784548.db2.gz DOPHGDXTUUXJNL-UHFFFAOYSA-N 2 0 791.954 4.144 1 5 KIBFRP O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1CCCC[NH2+]CCNCCCNCC[NH2+]CCCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O ZINC000095616048 562787760 /nfs/dbraw/zinc/78/77/60/562787760.db2.gz DNDDSSPRTBVFCY-UHFFFAOYSA-N 2 0 752.829 4.011 1 5 KIBFRP c1cc2nc3ccc4cc3cc2cc1C[NH2+]CCNCC[NH2+]Cc1ccc2nc3ccc(cc3cc2c1)C[NH2+]CCNCC[NH2+]C4 ZINC000096284092 562795053 /nfs/dbraw/zinc/79/50/53/562795053.db2.gz WBJCYMHAFYFQCR-UHFFFAOYSA-N 4 0 612.826 4.341 1 5 KIBFRP C[NH+]1CCN(CCC[NH2+]Cc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(OC(F)(F)F)cc2)CC1 ZINC000096938529 562804508 /nfs/dbraw/zinc/80/45/08/562804508.db2.gz XXIVGOSOYWPDQB-UHFFFAOYSA-N 2 0 518.540 4.073 1 5 KIBFRP C[NH+]1CCN(CCC[NH2+]Cc2cn(-c3ccc([N+](=O)[O-])cc3)nc2-c2ccc(C(F)(F)F)cc2)CC1 ZINC000096938552 562804498 /nfs/dbraw/zinc/80/44/98/562804498.db2.gz CYFORYDBVMFTCG-UHFFFAOYSA-N 2 0 502.541 4.193 1 5 KIBFRP C=C1[NH2+]C(=C)C(C(=O)OC)C(c2cccc(NC(=O)NCC[NH2+]C3CCN(c4ccccc4[N+](=O)[O-])CC3)c2)C1C(=O)OC ZINC000100058474 562806529 /nfs/dbraw/zinc/80/65/29/562806529.db2.gz QQNJHHMVUURWQD-NPAJZZOTSA-N 2 0 606.680 4.396 1 5 KIBFRP C[N+](C)(CCCCCCC[N+](C)(C)CCCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O)CCCN1C(=O)[C@@H]2CCCC[C@@H]2C1=O ZINC000101194881 562809953 /nfs/dbraw/zinc/80/99/53/562809953.db2.gz DNWIGZVZEVCVLT-FXCIUYFGSA-N 2 0 574.851 4.220 1 5 KIBFRP C[NH+](C)CCCn1c(=O)c2ccc(NCCC[N@H+](C)CCCN3C(=O)c4cccc5cccc(c54)C3=O)c3c(=O)c4ccccc4n(c1=O)c23 ZINC000150556508 562844733 /nfs/dbraw/zinc/84/47/33/562844733.db2.gz RXCYGKGPMYQOSO-UHFFFAOYSA-N 2 0 672.786 4.091 1 5 KIBFRP C[NH+](C)CCNC(=O)c1ccc(NCCC[N@H+](C)CCCNc2ccc3c(=O)n(CC[NH+](C)C)c(=O)n4c5ccccc5c(=O)c2c34)c2c(=O)c3ccccc3[nH]c12 ZINC000150596053 562846648 /nfs/dbraw/zinc/84/66/48/562846648.db2.gz FRXXLEVKKOPXAL-UHFFFAOYSA-N 3 0 785.950 4.062 1 5 KIBFRP C=C1[NH2+]C(=C)C(C(=O)OCC[N@H+](C)C[C@H]2COc3ccccc3O2)[C@H](c2cccc([N+](=O)[O-])c2)C1C(=O)OC ZINC000169297333 562852512 /nfs/dbraw/zinc/85/25/12/562852512.db2.gz JBGWBMCVMVJNTC-ZZWGLNIPSA-N 2 0 537.569 4.158 1 5 KIBFRP C=C1[NH2+]C(=C)C(C(=O)OCC[N@H+](C)C[C@H]2COc3ccccc3O2)[C@H](c2ccccc2[N+](=O)[O-])C1C(=O)OC ZINC000169304386 562853287 /nfs/dbraw/zinc/85/32/87/562853287.db2.gz YPULZJXQBKVULX-ZOOYKHNTSA-N 2 0 537.569 4.158 1 5 KIBFRP c1ccc2c(c1)N1[C@H]3[C@H]4[C@H]5C[C@H]6[C@@]23CC[N+]6(C[C@@H]2CO2)CC5=CCO[C@H]4N2c3ccccc3[C@@]34CC[N+]5(C[C@@H]6CO6)CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45 ZINC000169317077 717155461 /nfs/dbraw/zinc/15/54/61/717155461.db2.gz CEGSIWNYKYHGFO-QGNJNWNJSA-N 2 0 698.908 4.094 1 5 KIBFRP C[N+]12CC[C@@]34c5ccccc5N5C=C6[C@@H]7N(C=C([C@@H]53)[C@@H](C[C@@H]41)/C(=C\CO)C2)c1ccccc1[C@@]71CC[N+]2(C)C/C(=C\CO)[C@@H]6C[C@@H]12 ZINC000169356556 717156164 /nfs/dbraw/zinc/15/61/64/717156164.db2.gz IIYHWTVUYIYKKG-NHBYOQQCSA-N 2 0 614.834 4.363 1 5 KIBFRP COC(=O)[C@H](CCCC[NH3+])NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCC[NH3+])C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000206885657 562876571 /nfs/dbraw/zinc/87/65/71/562876571.db2.gz YREDHELFXHVRHK-VMPREFPWSA-N 2 0 810.942 4.009 1 5 KIBFRP COC(=O)[C@@H](CCCC[NH3+])NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCC[NH3+])C(=O)OC)c(CC=C(C)C)c(O)c3c(=O)c2c(CC=C(C)C)c1OC ZINC000206885703 562876565 /nfs/dbraw/zinc/87/65/65/562876565.db2.gz YREDHELFXHVRHK-URLMMPGGSA-N 2 0 810.942 4.009 1 5 KIBFRP COC(=O)[C@@H](CCCC[NH3+])NC(=O)COc1cc2oc3cc(OCC(=O)N[C@@H](CCCC[NH3+])C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000206885750 562876562 /nfs/dbraw/zinc/87/65/62/562876562.db2.gz YREDHELFXHVRHK-WDYNHAJCSA-N 2 0 810.942 4.009 1 5 KIBFRP COC(=O)[C@@H](CCCC[NH3+])NC(=O)COc1cc2oc3cc(OCC(=O)N[C@H](CCCC[NH3+])C(=O)OC)c(OC)c(CC=C(C)C)c3c(=O)c2c(O)c1CC=C(C)C ZINC000206885793 562876585 /nfs/dbraw/zinc/87/65/85/562876585.db2.gz YREDHELFXHVRHK-FQLXRVMXSA-N 2 0 810.942 4.009 1 5 KIBFRP C[N@+]12CC[C@]34c5ccccc5N5C=C6[C@@H]7N(C=C([C@H]53)[C@@H](C[C@@H]41)/C(=C\CO)C2)c1ccccc1[C@@]71CC[N@+]2(C)C/C(=C/CO)[C@@H]6C[C@@H]12 ZINC000253655006 717167124 /nfs/dbraw/zinc/16/71/24/717167124.db2.gz IIYHWTVUYIYKKG-GWYVPVDMSA-N 2 0 614.834 4.363 1 5 in-vivo KIBFRP C[N@+]12CC[C@]34c5ccccc5N5C=C6[C@@H]7N(C=C([C@H]53)[C@@H](C[C@@H]41)/C(=C\CO)C2)c1ccccc1[C@@]71CC[N@@+]2(C)C/C(=C/CO)[C@@H]6C[C@@H]12 ZINC000253655018 717167172 /nfs/dbraw/zinc/16/71/72/717167172.db2.gz IIYHWTVUYIYKKG-LWSKMHDHSA-N 2 0 614.834 4.363 1 5 in-vivo KIBFRP C[N@+]12CC[C@]34c5ccccc5N5[C@H]3[C@]36[C@H](OCC=C(C1)[C@@H]3C[C@@H]42)N1c2ccccc2[C@@]23CC[N@@+]4(C)CC7=CCO[C@H]5[C@@]6([C@H]12)[C@H]7C[C@@H]34 ZINC000255202448 717170969 /nfs/dbraw/zinc/17/09/69/717170969.db2.gz CLCDLMYWXWKMMH-XHYBNIDASA-N 2 0 612.818 4.310 1 5 KIBFRP C/C=C1/C[N@@+]2(C)CC[C@@]34c5ccccc5N5[C@H]6[C@@H]([C@@H]([C@H]1C[C@@H]32)[C@]54O)N1c2ccccc2[C@]23CC[N@@+]4(C)C/C(=C/C)[C@H](C[C@@H]24)[C@H]6[C@]13O ZINC000255218850 717171090 /nfs/dbraw/zinc/17/10/90/717171090.db2.gz HVWCEUHZKLPKRE-CMZVOMRFSA-N 2 0 616.850 4.274 1 5 KIBFRP C[N@@+]12CC[C@]34c5ccccc5N5C=C6[C@@H]7N(C=C([C@H]53)[C@@H](C[C@@H]41)/C(=C/CO)C2)c1ccccc1[C@@]71CC[N@@+]2(C)C/C(=C\CO)[C@@H]6C[C@@H]12 ZINC000255219602 717170942 /nfs/dbraw/zinc/17/09/42/717170942.db2.gz IIYHWTVUYIYKKG-WEAPJNKVSA-N 2 0 614.834 4.363 1 5 KIBFRP C[N@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N@+]4(C)CCCC[C@@H]4CCO)ccc2-3)CCCC[C@@H]1CCO ZINC000261171279 717179165 /nfs/dbraw/zinc/17/91/65/717179165.db2.gz SZVDRBYYPUPHQW-BTPOYRCQSA-P 2 0 606.808 4.318 1 5 KIBFRP C[N@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N@+]4(C)CCCC[C@H]4CCO)ccc2-3)CCCC[C@H]1CCO ZINC000261171284 717179217 /nfs/dbraw/zinc/17/92/17/717179217.db2.gz SZVDRBYYPUPHQW-FJXVCLGLSA-P 2 0 606.808 4.318 1 5 KIBFRP C[N@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N@+]4(C)CCCC[C@@H]4CCO)ccc2-3)CCCC[C@H]1CCO ZINC000261171289 717179254 /nfs/dbraw/zinc/17/92/54/717179254.db2.gz SZVDRBYYPUPHQW-JXMWQWEQSA-P 2 0 606.808 4.318 1 5 KIBFRP C[N@+]1(CCC(=O)Nc2ccc3c(c2)C(=O)c2cc(NC(=O)CC[N@+]4(C)CCCC[C@H]4CCO)ccc2-3)CCCC[C@@H]1CCO ZINC000261171294 717179054 /nfs/dbraw/zinc/17/90/54/717179054.db2.gz SZVDRBYYPUPHQW-ODIIMQSZSA-P 2 0 606.808 4.318 1 5 KIBFRP CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCC[N@@H+]3CCN1CCN(CC[N@+]2(C(=O)CN)CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1 ZINC000299806147 717180358 /nfs/dbraw/zinc/18/03/58/717180358.db2.gz LJLLQFBLLBGTOU-IFHLRJAOSA-O 2 0 708.972 4.065 1 5 KIBFRP CC1=C[C@H]2Cc3[nH]c(=O)ccc3[C@@]3(C1)[C@@H]2CCC[N@@H+]3CCN1CCN(CC[N@@+]2(C(=O)CN)CCC[C@@H]3[C@H]4C=C(C)C[C@]32c2ccc(=O)[nH]c2C4)CC1 ZINC000299806148 717180294 /nfs/dbraw/zinc/18/02/94/717180294.db2.gz LJLLQFBLLBGTOU-QLKIZYBASA-O 2 0 708.972 4.065 1 5 KIBFRP c1ccc2c(c1)N1[C@H]3[C@H]4[C@H]5C[C@H]6[C@@]23CC[N@@+]6(C[C@@H]2CO2)CC5=CCO[C@H]4N2c3ccccc3[C@@]34CC[N@@+]5(C[C@H]6CO6)CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45 ZINC000299811117 717180501 /nfs/dbraw/zinc/18/05/01/717180501.db2.gz CEGSIWNYKYHGFO-FXAMLAIGSA-N 2 0 698.908 4.094 1 5 KIBFRP c1ccc2c(c1)N1[C@H]3[C@H]4[C@H]5C[C@H]6[C@@]23CC[N@+]6(C[C@H]2CO2)CC5=CCO[C@H]4N2c3ccccc3[C@@]34CC[N@@+]5(C[C@@H]6CO6)CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45 ZINC000299811118 717180588 /nfs/dbraw/zinc/18/05/88/717180588.db2.gz CEGSIWNYKYHGFO-SXFDLZHFSA-N 2 0 698.908 4.094 1 5 KIBFRP c1ccc2c(c1)N1[C@H]3[C@H]4[C@H]5C[C@H]6[C@@]23CC[N@+]6(C[C@@H]2CO2)CC5=CCO[C@H]4N2c3ccccc3[C@@]34CC[N@@+]5(C[C@@H]6CO6)CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45 ZINC000299811119 717180556 /nfs/dbraw/zinc/18/05/56/717180556.db2.gz CEGSIWNYKYHGFO-VBLLAQQQSA-N 2 0 698.908 4.094 1 5 KIBFRP c1ccc2c(c1)N1[C@H]3[C@H]4[C@H]5C[C@H]6[C@@]23CC[N@@+]6(C[C@@H]2CO2)CC5=CCO[C@H]4N2c3ccccc3[C@@]34CC[N@@+]5(C[C@@H]6CO6)CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45 ZINC000299811120 717180598 /nfs/dbraw/zinc/18/05/98/717180598.db2.gz CEGSIWNYKYHGFO-ZVUQTFSMSA-N 2 0 698.908 4.094 1 5 KIBFRP Nc1nc(-c2ccc(CC[NH+]3CCN(CCCC[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 ZINC000299824503 562883288 /nfs/dbraw/zinc/88/32/88/562883288.db2.gz CEDRQUPCCLPEHF-UHFFFAOYSA-N 2 0 549.745 4.063 1 5 KIBFRP Cc1nc(-c2ccc(CC[NH+]3CCN(CCC[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 ZINC000299824574 562883335 /nfs/dbraw/zinc/88/33/35/562883335.db2.gz CJRKPHZYJGSDKV-UHFFFAOYSA-N 2 0 534.730 4.399 1 5 KIBFRP CNc1nc(-c2ccc(CC[NH+]3CCN(CCC[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 ZINC000299828630 562884542 /nfs/dbraw/zinc/88/45/42/562884542.db2.gz ODEXGKDORJQYOX-UHFFFAOYSA-N 2 0 549.745 4.132 1 5 KIBFRP Nc1nc(-c2ccc(CCN3CC[NH+](CCCCC[NH+]4CCN(c5ccc([N+](=O)[O-])cc5)CC4)CC3)cc2)cs1 ZINC000299829297 562884825 /nfs/dbraw/zinc/88/48/25/562884825.db2.gz RLHMCIRAWZICJH-UHFFFAOYSA-N 2 0 563.772 4.453 1 5 KIBFRP