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+]1(C)CCC([C@H](NC(=O)c2cc3ccccc3n2Cc2cccc(C(N)=[NH2+])c2)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000026668369 561811767 /nfs/dbraw/zinc/81/17/67/561811767.db2.gz KPBJOLQXCZOIDR-XIFFEERXSA-O 2 2 579.168 6.738 1 5 KKBFLP c1ccc2c(c1)cc(C[NH2+]CCCN1CC[NH+](CCC[NH2+]Cc3cc4ccccc4c4ccccc34)CC1)c1ccccc21 ZINC000049626895 562667404 /nfs/dbraw/zinc/66/74/04/562667404.db2.gz DFSXPENFBAFJAW-UHFFFAOYSA-N 3 2 580.820 7.577 1 5 KKBFLP COc1cc2ncc3c(N)[nH+]c(-c4cncc(OC[C@@H]([NH3+])Cc5cccc(C(F)(F)F)c5)c4)cc3c2cc1OC ZINC000049784728 562683742 /nfs/dbraw/zinc/68/37/42/562683742.db2.gz WEKPBIWDHVJAHJ-IBGZPJMESA-N 2 2 549.553 5.412 1 5 KKBFLP Cc1cc(NCC[NH+]2CCCCC2)c2ccc3c(ccc4c(NCC[NH+]5CCCCC5)cc(C)[nH+]c43)c2n1 ZINC000071329738 562718995 /nfs/dbraw/zinc/71/89/95/562718995.db2.gz HXVAFGJPYRYFAL-UHFFFAOYSA-N 3 2 510.730 6.349 1 5 KKBFLP C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(Br)c3)CCC1CC2)(c1ccccc1)[NH+]1CCCCC1 ZINC000073196084 562735040 /nfs/dbraw/zinc/73/50/40/562735040.db2.gz ZHBJNOSRXDDRLF-NNMXADRKSA-N 2 2 526.539 5.545 1 5 KKBFLP C[C@@](C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)(c1cccs1)[NH+]1CCCCC1 ZINC000073196896 562735255 /nfs/dbraw/zinc/73/52/55/562735255.db2.gz SBXBQRYZOXPPSA-ATAXOEMKSA-N 2 2 501.688 5.210 1 5 KKBFLP COc1ccccc1C[NH2+]CCC[NH2+]CCC[NH2+]CCCn1c2cc(=[NH2+])ccc-2c2ccc(N)cc2c1-c1ccccc1 ZINC000169720381 562871334 /nfs/dbraw/zinc/87/13/34/562871334.db2.gz NLCQQMLZYJKGLV-UHFFFAOYSA-N 4 2 576.789 5.623 1 5 KKBFLP CCn1c2nc3ccc(OC)cc3c-2c(C)c2c1cc[nH+]c2NCCC[NH2+]CCCNc1nccc2c1c(C)c1c3cc(OC)ccc3[nH]c1[n+]2CC ZINC000377799877 562895952 /nfs/dbraw/zinc/89/59/52/562895952.db2.gz GQVZBKOSTKWIJR-UHFFFAOYSA-O 3 2 710.907 6.571 1 5 KKBFLP C[NH+]1CCN(C[C@@H](O)COc2ccc(C(c3ccc(OC[C@H](O)CN4CC[NH+](C)CC4)cc3)c3cc4ccccc4c4ccccc43)cc2)CC1 ZINC000028530098 561934601 /nfs/dbraw/zinc/93/46/01/561934601.db2.gz UKMGJYUOWHBOTN-LQFQNGICSA-N 2 2 688.913 5.147 1 5 KKBFLP CN1CC[NH+](C[C@@H](O)COc2ccc(C(c3ccc(OC[C@H](O)CN4CC[NH+](C)CC4)cc3)c3cc4ccccc4c4ccccc43)cc2)CC1 ZINC000028530098 561934602 /nfs/dbraw/zinc/93/46/02/561934602.db2.gz UKMGJYUOWHBOTN-LQFQNGICSA-N 2 2 688.913 5.147 1 5 KKBFLP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1[NH2+]CCc3cc(O)c4oc5c(ooc4c31)c(OC)cc1c5[C@H](C2)[N@H+](C)CC1 ZINC000042804349 562088717 /nfs/dbraw/zinc/08/87/17/562088717.db2.gz JDYVOSPQSXHMKP-DQEYMECFSA-N 2 2 594.664 6.926 1 5 KKBFLP COc1ccc2cc1Oc1ccc(cc1)C[C@@H]1[NH2+]CCc3cc(O)c4oc5c(ooc4c31)c(OC)cc1c5[C@H](C2)[N@@H+](C)CC1 ZINC000042804349 562088719 /nfs/dbraw/zinc/08/87/19/562088719.db2.gz JDYVOSPQSXHMKP-DQEYMECFSA-N 2 2 594.664 6.926 1 5 KKBFLP COc1cc2ncc3c(N)[nH+]c(-c4cncc(OC[C@@H]([NH3+])Cc5cccc(Cl)c5)c4)cc3c2cc1OC ZINC000049089532 562664451 /nfs/dbraw/zinc/66/44/51/562664451.db2.gz YHWXSMVLIYQGKB-IBGZPJMESA-N 2 2 516.001 5.047 1 5 KKBFLP O=C(Nc1ccc(NCCC[NH+]2CCOCC2)cc1)c1cccc2c(=O)c3cccc(C(=O)Nc4ccc(NCCC[NH+]5CCOCC5)cc4)c3[nH]c12 ZINC000049679288 562668838 /nfs/dbraw/zinc/66/88/38/562668838.db2.gz RVUIEFHFEUEXSF-UHFFFAOYSA-N 2 2 717.871 5.454 1 5 KKBFLP COc1cc2ncc3c(N)[nH+]c(-c4cncc(OC[C@H]([NH3+])Cc5cccc(C(F)(F)F)c5)c4)cc3c2cc1OC ZINC000049784862 562683791 /nfs/dbraw/zinc/68/37/91/562683791.db2.gz WEKPBIWDHVJAHJ-LJQANCHMSA-N 2 2 549.553 5.412 1 5 KKBFLP CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH+]2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)NCC[NH3+])[C@@H]3C ZINC000066066518 562709409 /nfs/dbraw/zinc/70/94/09/562709409.db2.gz VRSSKHSXNULHCK-CVDCTZTESA-N 2 2 576.745 6.204 1 5 KKBFLP c1ccc2ncc(CCC[NH+]3C=CC(=C4C=C[NH2+]C=C4)C=C3)cnc3ccccc3ncc(CCC[n+]3ccc(-c4ccncc4)cc3)cnc2c1 ZINC000377799784 562895949 /nfs/dbraw/zinc/89/59/49/562895949.db2.gz UUFPKGIHXPOWJL-UHFFFAOYSA-N 3 2 681.868 8.007 1 5 KKBFLP O=[N+]([O-])c1cc2ccc1OCc1cccc(n1)COc1ccc(cc1[N+](=O)[O-])/C=[NH+]\CCCCCCCC/[NH+]=C\2 ZINC000005582539 561697187 /nfs/dbraw/zinc/69/71/87/561697187.db2.gz IWIFMCOZNOOFIW-RLVGRCEOSA-N 2 2 545.596 6.248 1 5 KKBFLP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCC[NH2+]CCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)nc43)c2n1 ZINC000029057178 561995270 /nfs/dbraw/zinc/99/52/70/561995270.db2.gz LVEIIOAIBHIDHK-UHFFFAOYSA-N 3 2 630.580 7.487 1 5 KKBFLP C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ccc(N3CCN(c4cccc(-c5c[nH+]cn5-c5ccc(Cl)cc5)c4)CC3)cc2)cc1[N+](=O)[O-] ZINC000095584634 562773277 /nfs/dbraw/zinc/77/32/77/562773277.db2.gz LSMKKPIZHISRAC-PGUFJCEWSA-N 2 2 837.472 8.753 1 5 KKBFLP CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCC[N+]34CC[NH+](CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000003939899 561689173 /nfs/dbraw/zinc/68/91/73/561689173.db2.gz VJWBRTFJRAHSFQ-UHFFFAOYSA-N 2 2 689.824 6.428 1 5 KKBFLP O=[N+]([O-])c1cccc(C[N@H+](Cc2cccc(C(F)(F)F)c2)Cc2cccc(CN(CC[NH2+]CCCO)Cc3cccc(C(F)(F)F)c3)n2)c1 ZINC000027844213 561885455 /nfs/dbraw/zinc/88/54/55/561885455.db2.gz ZHQXOOMTFNHQHE-UHFFFAOYSA-N 2 2 689.701 7.204 1 5 KKBFLP O=[N+]([O-])c1cccc(C[N@@H+](Cc2cccc(C(F)(F)F)c2)Cc2cccc(CN(CC[NH2+]CCCO)Cc3cccc(C(F)(F)F)c3)n2)c1 ZINC000027844213 561885457 /nfs/dbraw/zinc/88/54/57/561885457.db2.gz ZHQXOOMTFNHQHE-UHFFFAOYSA-N 2 2 689.701 7.204 1 5 KKBFLP C[C@H](C[NH2+]CC[NH2+]C[C@@H](C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O)N1C(=O)c2cccc3c4cc(F)ccc4cc(c32)C1=O ZINC000029407377 562020951 /nfs/dbraw/zinc/02/09/51/562020951.db2.gz TTWAXTLMLHUVSU-WOJBJXKFSA-N 2 2 647.663 5.042 1 5 KKBFLP C[N+]1(C)CCC([C@@H](NC(=O)c2cc3ccccc3n2Cc2cccc(C(N)=[NH2+])c2)c2ccc3cc(Cl)ccc3c2)CC1 ZINC000026668365 561811791 /nfs/dbraw/zinc/81/17/91/561811791.db2.gz KPBJOLQXCZOIDR-MGBGTMOVSA-O 2 2 579.168 6.738 1 5 KKBFLP COc1ccc2[nH+]c3cc(Cl)ccc3c(NCCCCCCCCNc3c4ccc(Cl)cc4[nH+]c4ccc(OC)nc43)c2n1 ZINC000029057146 561995247 /nfs/dbraw/zinc/99/52/47/561995247.db2.gz VMWJQEBKLNRYPJ-UHFFFAOYSA-N 2 2 629.592 9.068 1 5 KKBFLP O=C(CCC[NH2+]Cc1ccc([N+](=O)[O-])cc1)N1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000059125764 562701743 /nfs/dbraw/zinc/70/17/43/562701743.db2.gz UTEWLKNOTSCUIW-MUUNZHRXSA-N 2 2 507.034 5.052 1 5 KKBFLP CC(C)(C)n1nnnc1[C@@H]([NH2+]CCCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000095590222 562775227 /nfs/dbraw/zinc/77/52/27/562775227.db2.gz NOUMSBJPGVFDGH-OUTSHDOLSA-N 2 2 661.167 5.284 1 5 KKBFLP CC[N+](CC)(CC)CCCS(=O)(=O)Nc1cc(C(C)(C)C)cc(NC(=O)C(=O)c2ccc(OCC[NH+]3CCOCC3)c3ccccc23)c1OC ZINC000653719561 562908690 /nfs/dbraw/zinc/90/86/90/562908690.db2.gz NNZBAZQLTYOPOC-UHFFFAOYSA-O 2 2 711.946 5.687 1 5 KKBFLP NC(=[NH2+])Nc1ccc(NC(=O)Nc2ccc(Nc3c4ccccc4[nH+]c4cc([N+](=O)[O-])ccc43)cc2)cc1 ZINC000026841010 561825817 /nfs/dbraw/zinc/82/58/17/561825817.db2.gz INCJQYDDUZDVIR-UHFFFAOYSA-N 2 2 506.526 5.411 1 5 KKBFLP CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCCC[N+]34CC[NH+](CC3)CC4)cc2)[C@H]1O ZINC000028526179 561932014 /nfs/dbraw/zinc/93/20/14/561932014.db2.gz DTJHOWZUJHCGHF-LQFQNGICSA-N 2 2 640.955 6.095 1 5 KKBFLP C[NH+]1CCN(C[C@H](O)COc2ccc(C(c3ccc(OC[C@@H](O)CN4CC[NH+](C)CC4)cc3)c3cc4ccccc4c4ccccc43)cc2)CC1 ZINC000028530095 561934650 /nfs/dbraw/zinc/93/46/50/561934650.db2.gz UKMGJYUOWHBOTN-ZPGRZCPFSA-N 2 2 688.913 5.147 1 5 KKBFLP CN1CC[NH+](C[C@H](O)COc2ccc(C(c3ccc(OC[C@@H](O)CN4CC[NH+](C)CC4)cc3)c3cc4ccccc4c4ccccc43)cc2)CC1 ZINC000028530095 561934651 /nfs/dbraw/zinc/93/46/51/561934651.db2.gz UKMGJYUOWHBOTN-ZPGRZCPFSA-N 2 2 688.913 5.147 1 5 KKBFLP CC(C)CCN(CCC(C)C)C(=O)c1ccc2[nH+]c(Nc3ccc([N+](=O)[O-])cc3)n(CCC[NH+]3CCCCC3)c2c1 ZINC000028823415 561968105 /nfs/dbraw/zinc/96/81/05/561968105.db2.gz OSILBZOINOUKEG-UHFFFAOYSA-N 2 2 562.759 7.099 1 5 KKBFLP COc1c(OCCCC[NH+]2CCOCC2)cc2oc3cc(OCCCC[NH+]4CCOCC4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C ZINC000095588385 562774675 /nfs/dbraw/zinc/77/46/75/562774675.db2.gz IHJMTJAXZQHBQK-UHFFFAOYSA-N 2 2 692.894 6.660 1 5 KKBFLP O=[N+]([O-])c1ccc(NCCCC[NH+]2CCC(Nc3[nH+]c4ccccc4n3Cc3ccc(F)cc3)CC2)c2nonc21 ZINC000653883159 562916904 /nfs/dbraw/zinc/91/69/04/562916904.db2.gz RUHGWVMBVBUOMQ-UHFFFAOYSA-N 2 2 558.618 5.437 1 5 KKBFLP C[N+]1(C2CCN(c3nc(NCc4ccc(F)cc4F)c(-c4ccc(F)cc4F)c[nH+]3)CC2)CCCCC1 ZINC000003987009 561692967 /nfs/dbraw/zinc/69/29/67/561692967.db2.gz JGMIJYAEFFHLTL-UHFFFAOYSA-N 2 2 514.591 5.911 1 5 KKBFLP COc1ccc2c(c1)c1c(ccc3c[n+](CC[NH+]4CCC(C5CC[NH+](CC[n+]6ccc7c8c9cc(OC)ccc9n(C)c8ccc7c6)CC5)CC4)ccc13)n2C ZINC000028764766 561959279 /nfs/dbraw/zinc/95/92/79/561959279.db2.gz SMJXWOBBYOBJST-UHFFFAOYSA-N 4 2 747.000 7.999 1 5 KKBFLP COc1cc2ncc3c(N)[nH+]c(-c4cncc(OC[C@@H]([NH3+])Cc5ccccc5Cl)c4)cc3c2cc1OC ZINC000049113411 562664647 /nfs/dbraw/zinc/66/46/47/562664647.db2.gz JHTBKNDSXPZVBM-SFHVURJKSA-N 2 2 516.001 5.047 1 5 KKBFLP CCN(C(=O)c1cn(-c2cc(OC)cc(OCCCCCC[N+]34CC[NH+](CC3)CC4)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049599891 562665016 /nfs/dbraw/zinc/66/50/16/562665016.db2.gz ABFHSISVLDQPAO-UHFFFAOYSA-N 2 2 675.797 6.038 1 5 KKBFLP CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCCCC[N+]34CC[NH+](CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049918257 562694654 /nfs/dbraw/zinc/69/46/54/562694654.db2.gz QWSHWKRCDXNXJT-UHFFFAOYSA-N 2 2 703.851 6.818 1 5 KKBFLP O=C(CCC[NH2+]Cc1ccc([N+](=O)[O-])cc1)N1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1 ZINC000058651342 562701310 /nfs/dbraw/zinc/70/13/10/562701310.db2.gz UTEWLKNOTSCUIW-NDEPHWFRSA-N 2 2 507.034 5.052 1 5 KKBFLP Cc1cc(NCCC[NH+]2CCCCC2)c2ccc3c(ccc4c(NCCC[NH+]5CCCCC5)cc(C)[nH+]c43)c2[nH+]1 ZINC000071295016 562717105 /nfs/dbraw/zinc/71/71/05/562717105.db2.gz LGHDDEGBKDPJIX-UHFFFAOYSA-N 4 2 538.784 7.129 1 5 KKBFLP Cc1cc(NCCC[NH+]2CCCCC2)c2ccc3c(ccc4c(NCCC[NH+]5CCCCC5)cc(C)[nH+]c43)c2n1 ZINC000071295016 562717106 /nfs/dbraw/zinc/71/71/06/562717106.db2.gz LGHDDEGBKDPJIX-UHFFFAOYSA-N 3 2 538.784 7.129 1 5 KKBFLP Cc1cc(-n2c(=O)ccc3cnc4ccc(-c5ccc(N)[nH+]c5)cc4c32)ccc1-c1ccc(C(=O)NC2CC[NH+](C)CC2)cc1 ZINC000072173497 562730985 /nfs/dbraw/zinc/73/09/85/562730985.db2.gz DGZPYPBUJVSRMZ-UHFFFAOYSA-N 2 2 594.719 5.983 1 5 KKBFLP c1ccc(C[NH+]2CCN(Cc3ccc4nc5ccc(CN6CC[NH+](Cc7ccccc7)CC6)cc5nc4c3)CC2)cc1 ZINC000137267800 562831389 /nfs/dbraw/zinc/83/13/89/562831389.db2.gz SBYIVAHBYYOEJP-UHFFFAOYSA-N 2 2 556.758 5.419 1 5 KKBFLP c1ccc(CN2CC[NH+](Cc3ccc4nc5ccc(CN6CC[NH+](Cc7ccccc7)CC6)cc5nc4c3)CC2)cc1 ZINC000137267800 562831390 /nfs/dbraw/zinc/83/13/90/562831390.db2.gz SBYIVAHBYYOEJP-UHFFFAOYSA-N 2 2 556.758 5.419 1 5 KKBFLP O=[N+]([O-])c1ccc(C[NH+](CCCN2CC[NH+](CCCNc3cc[nH+]c4cc(Cl)ccc34)CC2)Cc2ccc([N+](=O)[O-])cc2)cc1 ZINC000027639630 561875119 /nfs/dbraw/zinc/87/51/19/561875119.db2.gz HBWLGXCUQGWCGR-UHFFFAOYSA-N 3 2 632.165 6.217 1 5 KKBFLP CC[NH+](CC)CCCNc1ccc([N+](=O)[O-])c2[nH+]c3ccc(OC)cc3c(NCCC[NH+](CC)CC)c12 ZINC000031852787 562036410 /nfs/dbraw/zinc/03/64/10/562036410.db2.gz JRFJTWWJMLKUNV-UHFFFAOYSA-N 3 2 510.683 5.014 1 5 KKBFLP CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCCC[N+]34CC[NH+](CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049605952 562666455 /nfs/dbraw/zinc/66/64/55/562666455.db2.gz ZPJPRPZXBLYWOS-UHFFFAOYSA-N 2 2 675.797 6.038 1 5 KKBFLP C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)on3)CCC1CC2)(c1ccccc1)[NH+]1CCCCC1 ZINC000073156818 562733844 /nfs/dbraw/zinc/73/38/44/562733844.db2.gz CUHHKRVQQVBABE-MHCCUNAPSA-N 2 2 500.663 5.395 1 5 KKBFLP C[NH+](C)CCC[NH+]1CCN(c2cc3c(=O)n(CC[NH+]4CCCCC4)c(=O)c4ccc5c6ccc7c(=O)n(CC[NH+]8CCCCC8)c(=O)c8ccc(c6c78)c2c5c43)CC1 ZINC000095547492 562758752 /nfs/dbraw/zinc/75/87/52/562758752.db2.gz SVWSKRFMTAFJLC-UHFFFAOYSA-N 4 2 782.002 5.009 1 5 KKBFLP C[NH+](C)CCn1[nH]c2c3c1ccc(C(=O)NCCC[NH+](C)CCCNC(=O)c1ccc4c5c([nH]n4CC[NH+](C)C)c4ccccc4[nH+]c51)c3[nH+]c1ccccc21 ZINC000095612490 562785562 /nfs/dbraw/zinc/78/55/62/562785562.db2.gz ZZJZHSITXLFMOZ-UHFFFAOYSA-N 5 2 753.956 5.650 1 5 KKBFLP O=C1c2cccc3cc4ccccc4c(c32)C(=O)N1CC[NH2+]CC[NH2+]CCN1C(=O)c2cccc3cc4ccccc4c(c32)C1=O ZINC000022449938 561759270 /nfs/dbraw/zinc/75/92/70/561759270.db2.gz GQOTWFRUVRGNFF-UHFFFAOYSA-N 2 2 606.682 5.371 1 5 KKBFLP CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCC[N+]34CC[NH+](CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049918253 562694633 /nfs/dbraw/zinc/69/46/33/562694633.db2.gz RUYRFDOAOQRHBD-UHFFFAOYSA-N 2 2 647.743 5.258 1 5 KKBFLP CC=c1c(C)c2cc3nc(c4cc(=O)c5c(C)c(cc6[nH]c(cc1[nH+]2)c(C)c6CC)[nH]c45)[C@@H](CCC(=O)NCCCCCC[NH3+])[C@@H]3C ZINC000066066187 562709319 /nfs/dbraw/zinc/70/93/19/562709319.db2.gz ODSUJCQODAFZIJ-HOFKKMOUSA-N 2 2 632.853 7.765 1 5 KKBFLP C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)(c1cccs1)[NH+]1CCCCC1 ZINC000073169432 562734845 /nfs/dbraw/zinc/73/48/45/562734845.db2.gz FMOVWGDUYITLGZ-VWTNIKFJSA-N 2 2 506.692 5.457 1 5 KKBFLP O=c1nc(SCc2ccc(F)cc2)n(Cc2[nH+]cc(C[N+]3(Cc4ccc(F)cc4)CCCC3)n2Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c2c1CCC2 ZINC000095589705 562775079 /nfs/dbraw/zinc/77/50/79/562775079.db2.gz SQDPQNXQCBIZSE-UHFFFAOYSA-N 2 2 782.903 9.592 1 5 KKBFLP C[NH+](C)CCC[NH2+]Cc1ccc2nc3c(ccc4cc5cc(C[NH2+]CCC[NH+](C)C)ccc5nc43)cc2c1 ZINC000039167220 562072758 /nfs/dbraw/zinc/07/27/58/562072758.db2.gz JVZSGDGVERXIET-UHFFFAOYSA-N 4 2 508.714 5.172 1 5 KKBFLP CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCC[N+]34CC[NH+](CC3)CC4)cc2)[C@H]1O ZINC000028525242 561931232 /nfs/dbraw/zinc/93/12/32/561931232.db2.gz QGOSAVHTMUVXOO-KKLWWLSJSA-N 2 2 612.901 5.314 1 5 KKBFLP Cc1ccc(Cl)c2nc3cccc(C(=O)NCC[NH2+]CC[NH2+]CCNC(=O)c4cccc5nc6c(Cl)ccc(C)c6nc54)c3nc12 ZINC000029211906 562005832 /nfs/dbraw/zinc/00/58/32/562005832.db2.gz SUGMRYLGIQPWTI-UHFFFAOYSA-N 2 2 655.590 5.142 1 5 KKBFLP c1ccc2cc3c(cc2c1)[nH+]ccc3N1CCN(CCC[NH+]2CCN(c3cc[nH+]c4cc5ccccc5cc43)CC2)CC1 ZINC000049604968 562665131 /nfs/dbraw/zinc/66/51/31/562665131.db2.gz DTIRRYDLFWVTHM-UHFFFAOYSA-N 3 2 566.753 6.424 1 5 KKBFLP c1ccc2cc3c(cc2c1)[nH+]ccc3N1CC[NH+](CCC[NH+]2CCN(c3cc[nH+]c4cc5ccccc5cc43)CC2)CC1 ZINC000049604968 562665133 /nfs/dbraw/zinc/66/51/33/562665133.db2.gz DTIRRYDLFWVTHM-UHFFFAOYSA-N 4 2 566.753 6.424 1 5 KKBFLP CCc1c(C)c2cc3[nH+]c(cc4nc(c5cc(=O)c6c(C)c(cc1[nH]2)[nH]c56)[C@@H](CCC(=O)OC)[C@@H]4C)c(C)c3=CCc1cc[n+](C)cc1 ZINC000084604734 562744317 /nfs/dbraw/zinc/74/43/17/562744317.db2.gz JKJQXZXTVUXVPP-FIPFOOKPSA-O 2 2 640.808 7.654 1 5 KKBFLP C[NH+](C)CCn1[nH]c2c3c1ccc(C(=O)NCCC[NH+](C)CCCNC(=O)c1ccc4c5c([nH]n4CC[NH+](C)C)c4cc(O)ccc4[nH+]c51)c3[nH+]c1ccc(O)cc21 ZINC000095606641 562782240 /nfs/dbraw/zinc/78/22/40/562782240.db2.gz DREHDHKEDQKLAC-UHFFFAOYSA-N 5 2 785.954 5.061 1 5 KKBFLP C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC2=NS(=O)(=O)c3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-] ZINC000150339772 562843148 /nfs/dbraw/zinc/84/31/48/562843148.db2.gz IXACTXFUQMBZJI-MGBGTMOVSA-N 2 2 874.511 7.189 1 5 in-vitro KKBFLP CC(C)=C1C[N@@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1C1=CN2c3ccccc3[C@@]34CC[N+]5(C)CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45 ZINC000238783377 717163734 /nfs/dbraw/zinc/16/37/34/717163734.db2.gz AEQSLFBIMMDPAQ-AQOSEQGFSA-N 2 2 597.827 6.641 1 5 KKBFLP CC(C)=C1C[N@H+]2CCc3c4ccccc4[nH]c3[C@@H]2C[C@@H]1C1=CN2c3ccccc3[C@@]34CC[N+]5(C)CC6=CCO[C@@H]1[C@@H]([C@H]23)[C@H]6C[C@@H]45 ZINC000238783377 717163737 /nfs/dbraw/zinc/16/37/37/717163737.db2.gz AEQSLFBIMMDPAQ-AQOSEQGFSA-N 2 2 597.827 6.641 1 5 KKBFLP CCCCC1(CCCC)CS(=O)(=O)c2ccc(N(C)C)cc2[C@@H](c2ccc(OCCCC[N+]34CC[NH+](CC3)CC4)cc2)[C@H]1O ZINC000003970927 561691700 /nfs/dbraw/zinc/69/17/00/561691700.db2.gz SFAVZTHAIYYBKR-VSJLXWSYSA-N 2 2 626.928 5.705 1 5 in-vivo KKBFLP CCN(C(=O)c1cn(-c2cc(OC)cc(OCCCCCCC[N+]34CC[NH+](CC3)CC4)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049605978 562666499 /nfs/dbraw/zinc/66/64/99/562666499.db2.gz CAMWFLSCCUYLDJ-UHFFFAOYSA-N 2 2 689.824 6.428 1 5 KKBFLP C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cc4ccccc4s3)CCC1CC2)(c1ccccc1)[NH+]1CCCCC1 ZINC000073165926 562734438 /nfs/dbraw/zinc/73/44/38/562734438.db2.gz YXJHGLMJLQLKDJ-WVOWOTBHSA-N 2 2 517.759 6.387 1 5 KKBFLP C[NH+](C)CCN1CCN(c2c3[nH]c4ccccc4c3[nH+]c3ccc(-c4ccc(CC[NH+]5CCOCC5)cc4)cc32)CC1 ZINC000095574998 562770152 /nfs/dbraw/zinc/77/01/52/562770152.db2.gz MDJFNBNOHVHYCJ-UHFFFAOYSA-N 3 2 562.762 5.095 1 5 KKBFLP COc1ccccc1C[N@H+](C)CCC[NH+](C)CCC[NH2+]CCCn1c2cc(=[NH2+])ccc-2c2ccc(N)cc2c1-c1ccccc1 ZINC000169718678 562871316 /nfs/dbraw/zinc/87/13/16/562871316.db2.gz SUIMARUJTPHLCU-UHFFFAOYSA-N 4 2 604.843 6.307 1 5 KKBFLP COc1ccccc1C[N@@H+](C)CCC[NH+](C)CCC[NH2+]CCCn1c2cc(=[NH2+])ccc-2c2ccc(N)cc2c1-c1ccccc1 ZINC000169718678 562871317 /nfs/dbraw/zinc/87/13/17/562871317.db2.gz SUIMARUJTPHLCU-UHFFFAOYSA-N 4 2 604.843 6.307 1 5 KKBFLP COc1ccccc1C[NH+](C)CCC[N@H+](C)CCC[NH2+]CCCn1c2cc(=[NH2+])ccc-2c2ccc(N)cc2c1-c1ccccc1 ZINC000169718678 562871318 /nfs/dbraw/zinc/87/13/18/562871318.db2.gz SUIMARUJTPHLCU-UHFFFAOYSA-N 4 2 604.843 6.307 1 5 KKBFLP COc1ccccc1C[NH+](C)CCC[N@@H+](C)CCC[NH2+]CCCn1c2cc(=[NH2+])ccc-2c2ccc(N)cc2c1-c1ccccc1 ZINC000169718678 562871319 /nfs/dbraw/zinc/87/13/19/562871319.db2.gz SUIMARUJTPHLCU-UHFFFAOYSA-N 2 2 604.843 6.307 1 5 KKBFLP Cc1cccc(CN(CC[NH2+]CCCO)Cc2cccc(C[N@H+](Cc3cccc([N+](=O)[O-])c3)Cc3cccc(C(F)(F)F)c3)n2)c1 ZINC000027842150 561885166 /nfs/dbraw/zinc/88/51/66/561885166.db2.gz KUYGNCUBIULJEI-UHFFFAOYSA-N 2 2 635.731 6.494 1 5 KKBFLP Cc1cccc(CN(CC[NH2+]CCCO)Cc2cccc(C[N@@H+](Cc3cccc([N+](=O)[O-])c3)Cc3cccc(C(F)(F)F)c3)n2)c1 ZINC000027842150 561885168 /nfs/dbraw/zinc/88/51/68/561885168.db2.gz KUYGNCUBIULJEI-UHFFFAOYSA-N 2 2 635.731 6.494 1 5 KKBFLP CCN(C(=O)c1cn(-c2cc(OC)cc(OCCCCCCCC[N+]34CC[NH+](CC3)CC4)c2)c2cc(OC)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049918260 562694667 /nfs/dbraw/zinc/69/46/67/562694667.db2.gz VBLRQIBVUKEFSO-UHFFFAOYSA-N 2 2 703.851 6.818 1 5 KKBFLP Cn1nc(NS(=O)(=O)c2ccc(N[C@H](CC[NH+](C)C)CSc3ccccc3)c([N+](=O)[O-])c2)c2cnc(N3CC[NH+](Cc4ccccc4-c4ccc(Cl)cc4)CC3)nc21 ZINC000095584566 562773290 /nfs/dbraw/zinc/77/32/90/562773290.db2.gz JVRWXSNYLOEJKI-JGCGQSQUSA-N 2 2 841.464 7.239 1 5 KKBFLP COc1c(OCCCCn2cc[nH+]c2)cc2oc3cc(OCCCCn4cc[nH+]c4)c(CC=C(C)C)c(O)c3c(=O)c2c1CC=C(C)C ZINC000206896723 562876599 /nfs/dbraw/zinc/87/65/99/562876599.db2.gz KTZHMNQHTUWXQW-UHFFFAOYSA-N 2 2 654.808 7.789 1 5 KKBFLP C[C@H](C[NH2+]CC[NH2+]C[C@@H](C)N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c32)C1=O)N1C(=O)c2cccc3c4cc(C(F)(F)F)ccc4cc(c32)C1=O ZINC000029407380 562020889 /nfs/dbraw/zinc/02/08/89/562020889.db2.gz LZZTUFBIWSMRLC-WOJBJXKFSA-N 2 2 697.670 5.922 1 5 KKBFLP COc1ccc(CC[N@H+](C)CCC[NH+]2CCC(NC(=O)c3cccc4c(=O)c5ccccc5sc34)CC2)cc1OC ZINC000049604994 562665158 /nfs/dbraw/zinc/66/51/58/562665158.db2.gz GTQOCRCLMOMKAD-UHFFFAOYSA-N 2 2 573.759 5.191 1 5 KKBFLP COc1ccc(CC[N@@H+](C)CCC[NH+]2CCC(NC(=O)c3cccc4c(=O)c5ccccc5sc34)CC2)cc1OC ZINC000049604994 562665159 /nfs/dbraw/zinc/66/51/59/562665159.db2.gz GTQOCRCLMOMKAD-UHFFFAOYSA-N 2 2 573.759 5.191 1 5 KKBFLP c1ccc2c(c1)cc1ccccc1c2C[NH2+]CCCN1CC[NH+](CCC[NH2+]Cc2c3ccccc3cc3ccccc32)CC1 ZINC000049605294 562665640 /nfs/dbraw/zinc/66/56/40/562665640.db2.gz POXPKRSMXGZORP-UHFFFAOYSA-N 3 2 580.820 7.577 1 5 KKBFLP O=C(CCn1cc[nH+]c1)Nc1ccc(NC(=O)c2cccc3c(=O)c4cccc(C(=O)Nc5ccc(NC(=O)CCn6cc[nH+]c6)cc5)c4[nH]c23)cc1 ZINC000049678329 562668521 /nfs/dbraw/zinc/66/85/21/562668521.db2.gz LYFWUNSEPOZPPA-UHFFFAOYSA-N 2 2 707.751 5.637 1 5 KKBFLP COc1cc2ncc3c(N)[nH+]c(-c4cncc(OC[C@@H]([NH3+])Cc5ccc(Cl)c(Cl)c5)c4)cc3c2cc1OC ZINC000049783904 562683298 /nfs/dbraw/zinc/68/32/98/562683298.db2.gz UUQADGWFQPYANC-KRWDZBQOSA-N 2 2 550.446 5.700 1 5 KKBFLP C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)(c1ccccc1)[NH+]1CCCCC1 ZINC000068197054 562715877 /nfs/dbraw/zinc/71/58/77/562715877.db2.gz QUYWVXBALJRRMH-YAFCZHNFSA-N 2 2 502.679 5.314 1 5 KKBFLP Cc1cc(NCCC[NH+]2CCCC2)c2ccc3c(ccc4c(NCCC[NH+]5CCCC5)cc(C)[nH+]c43)c2[nH+]1 ZINC000071317887 562718331 /nfs/dbraw/zinc/71/83/31/562718331.db2.gz UDKROEZHHZBTCJ-UHFFFAOYSA-N 4 2 510.730 6.349 1 5 KKBFLP Cc1cc(NCCC[NH+]2CCCC2)c2ccc3c(ccc4c(NCCC[NH+]5CCCC5)cc(C)[nH+]c43)c2n1 ZINC000071317887 562718332 /nfs/dbraw/zinc/71/83/32/562718332.db2.gz UDKROEZHHZBTCJ-UHFFFAOYSA-N 3 2 510.730 6.349 1 5 KKBFLP COC(=O)N(CC[NH2+]Cc1cccc(C[NH2+]CCN(C(=O)OC)c2ccc3cc4ccc(N)cc4[nH+]c3c2)n1)c1ccc2[nH+]c3cc(N)ccc3cc2c1 ZINC000072122168 562724516 /nfs/dbraw/zinc/72/45/16/562724516.db2.gz FHFOCVUVPFFMDX-UHFFFAOYSA-N 4 2 723.838 6.374 1 5 KKBFLP COC(=O)N(CC[NH2+]Cc1cccc(C[NH2+]CCN(C(=O)OC)c2ccc3cc4ccc(N)cc4nc3c2)n1)c1ccc2[nH+]c3cc(N)ccc3cc2c1 ZINC000072122168 562724517 /nfs/dbraw/zinc/72/45/17/562724517.db2.gz FHFOCVUVPFFMDX-UHFFFAOYSA-N 3 2 723.838 6.374 1 5 KKBFLP C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccc4ncsc4c3)CCC1CC2)(c1ccccc1)[NH+]1CCCCC1 ZINC000073166992 562734523 /nfs/dbraw/zinc/73/45/23/562734523.db2.gz VQHLGGYSUFMZNH-DWTCRTLWSA-N 2 2 518.747 5.782 1 5 KKBFLP CCN(C(=O)c1cn(-c2cc(OC)cc(OC)c2)c2cc(OCCCCC[N+]34CC[NH+](CC3)CC4)ccc2c1=O)c1cc(F)cc(F)c1 ZINC000049606019 562666504 /nfs/dbraw/zinc/66/65/04/562666504.db2.gz YXKUKBPSDGEOPG-UHFFFAOYSA-N 2 2 661.770 5.648 1 5 KKBFLP CN1CC[NH+](CCCNc2ccc(NC(=O)c3cccc4c(=O)c5cccc(C(=O)Nc6ccc(NCCCN7CC[NH+](C)CC7)cc6)c5[nH]c34)cc2)CC1 ZINC000049677733 562668304 /nfs/dbraw/zinc/66/83/04/562668304.db2.gz XZKYCKRKFIARCE-UHFFFAOYSA-N 2 2 743.957 5.285 1 5 KKBFLP C[NH+](C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3cc(N4CC[NH+](Cc5ccccc5-c5ccc(Cl)cc5)CC4)ccc32)cc1[N+](=O)[O-] ZINC000095547354 562758722 /nfs/dbraw/zinc/75/87/22/562758722.db2.gz LLJSSTLCMHGPSB-UUWRZZSWSA-N 2 2 837.472 8.506 1 5 in-vitro KKBFLP CC(C)(C)n1nnnc1[C@H]([NH2+]CCCCNc1cc[nH+]c2cc(Cl)ccc12)c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1 ZINC000095590221 562775204 /nfs/dbraw/zinc/77/52/04/562775204.db2.gz NOUMSBJPGVFDGH-PWUYWRBVSA-N 2 2 661.167 5.284 1 5 KKBFLP C[NH+](C)CCC[NH2+]Cc1ccc2nc3c(ccc4nc5ccc(C[NH2+]CCC[NH+](C)C)cc5cc43)cc2c1 ZINC000003933053 561688034 /nfs/dbraw/zinc/68/80/34/561688034.db2.gz NHTBLWMLKNYBKI-UHFFFAOYSA-N 4 2 508.714 5.172 1 5 KKBFLP CN(C)c1ccc2cc3cccc(C(=O)NCCC[N@H+](C)CCCNC(=O)c4cccc5cc6ccc(N(C)C)cc6[nH+]c54)c3nc2c1 ZINC000026401141 561788343 /nfs/dbraw/zinc/78/83/43/561788343.db2.gz MYPZDVVHDGNPMT-UHFFFAOYSA-N 2 2 641.820 6.093 1 5 KKBFLP CN(C)c1ccc2cc3cccc(C(=O)NCCC[N@@H+](C)CCCNC(=O)c4cccc5cc6ccc(N(C)C)cc6[nH+]c54)c3nc2c1 ZINC000026401141 561788345 /nfs/dbraw/zinc/78/83/45/561788345.db2.gz MYPZDVVHDGNPMT-UHFFFAOYSA-N 2 2 641.820 6.093 1 5 KKBFLP O=C1c2cccc3cc4c(cccc4[N+](=O)[O-])c(c32)C(=O)N1CC[NH2+]CC[NH2+]CCN1C(=O)c2cccc3cc4c(cccc4[N+](=O)[O-])c(c32)C1=O ZINC000027518580 561862435 /nfs/dbraw/zinc/86/24/35/561862435.db2.gz BDTQGYHXXYYWNI-UHFFFAOYSA-N 2 2 696.676 5.187 1 5 KKBFLP O=[N+]([O-])c1cc2c(NCCCCNc3cc[nH+]c4cc(Cl)c([N+](=O)[O-])cc34)cc[nH+]c2cc1Cl ZINC000027732400 561881380 /nfs/dbraw/zinc/88/13/80/561881380.db2.gz KOQHBLFTWJOHCN-UHFFFAOYSA-N 2 2 501.330 6.210 1 5 KKBFLP C[N+](C)(Cc1c[nH+]c(Cn2c3c(c(=O)nc2SCc2ccc(F)cc2)CCC3)n1Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)Cc1ccc(F)cc1 ZINC000095591156 562775515 /nfs/dbraw/zinc/77/55/15/562775515.db2.gz VOCXVJMUXYUKFF-UHFFFAOYSA-N 2 2 756.865 9.058 1 5 KKBFLP