smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccccc1C[NH+]1CCC(C(=O)N2CC[NH+](C/C=C/c3ccccc3)CC2)CC1 ZINC000039768284 558686370 /nfs/dbraw/zinc/68/63/70/558686370.db2.gz FKBVUCKFFPQLCP-YRNVUSSQSA-N 2 2 417.597 4.065 40 0 HIABLP O=C(C[NH+]1CCC(c2cc(Nc3ccccn3)cc[nH+]2)CC1)Nc1ccccc1F ZINC000257330307 568813286 /nfs/dbraw/zinc/81/32/86/568813286.db2.gz XNUKYMVUJPAMHW-UHFFFAOYSA-N 2 2 405.477 4.177 40 0 HIABLP C[NH+](C)CCCNc1nc(Nc2cccc(C(F)(F)F)c2)cc(-c2ccccc2)[nH+]1 ZINC000328989638 568971535 /nfs/dbraw/zinc/97/15/35/568971535.db2.gz IKXJUAKUMBDOEQ-UHFFFAOYSA-N 2 2 415.463 4.113 40 0 HIABLP Cc1nc2cc(Nc3cc(-c4ccccc4)[nH+]c(NCCC[NH+](C)C)n3)ccc2s1 ZINC000328993096 568971855 /nfs/dbraw/zinc/97/18/55/568971855.db2.gz IYPOGAILVZDSIQ-UHFFFAOYSA-N 2 2 418.570 4.013 40 0 HIABLP C[NH+](C)CCCNc1nc(Nc2cccc(Cl)c2Cl)cc(-c2ccccc2)[nH+]1 ZINC000329058991 568974897 /nfs/dbraw/zinc/97/48/97/568974897.db2.gz WESXQGPICONGTK-UHFFFAOYSA-N 2 2 416.356 4.401 40 0 HIABLP COc1cc2c(cc1C[N@H+](Cc1ccncc1)C1CC(C)(C)[NH2+]C(C)(C)C1)OCO2 ZINC000036740560 558801931 /nfs/dbraw/zinc/80/19/31/558801931.db2.gz AXAPGOSCKISBSC-UHFFFAOYSA-N 2 2 411.546 4.130 40 0 HIABLP COc1cc2c(cc1C[N@@H+](Cc1ccncc1)C1CC(C)(C)[NH2+]C(C)(C)C1)OCO2 ZINC000036740560 558801932 /nfs/dbraw/zinc/80/19/32/558801932.db2.gz AXAPGOSCKISBSC-UHFFFAOYSA-N 2 2 411.546 4.130 40 0 HIABLP COCCc1ncc(C[N@H+](Cc2ccccc2C)C2CC(C)(C)[NH2+]C(C)(C)C2)cn1 ZINC000019237144 558856490 /nfs/dbraw/zinc/85/64/90/558856490.db2.gz YAZIXTZUTCAPAN-UHFFFAOYSA-N 2 2 410.606 4.285 40 0 HIABLP COCCc1ncc(C[N@@H+](Cc2ccccc2C)C2CC(C)(C)[NH2+]C(C)(C)C2)cn1 ZINC000019237144 558856493 /nfs/dbraw/zinc/85/64/93/558856493.db2.gz YAZIXTZUTCAPAN-UHFFFAOYSA-N 2 2 410.606 4.285 40 0 HIABLP CCCc1[nH+]c2ccccc2n1[C@H](C)C(=O)Nc1ccnn1C1CC[NH+](CC)CC1 ZINC000019525501 558906667 /nfs/dbraw/zinc/90/66/67/558906667.db2.gz BHEAYFYTQBZZMW-QGZVFWFLSA-N 2 2 408.550 4.042 40 0 HIABLP CCc1[nH+]ccn1CCC(=O)N1CCC[C@@H](c2ccc(Nc3cccc(C)[nH+]3)cn2)C1 ZINC000072353343 558950118 /nfs/dbraw/zinc/95/01/18/558950118.db2.gz SMAXSOPINDPAOV-LJQANCHMSA-N 2 2 418.545 4.084 40 0 HIABLP CNc1cc([C@@H]2CCC[NH2+]C2)nc(C[N@H+](C)Cc2ccc(-c3ccccc3)cc2)n1 ZINC000019709976 558971956 /nfs/dbraw/zinc/97/19/56/558971956.db2.gz UJEFRFXAOVVHBO-JOCHJYFZSA-N 2 2 401.558 4.284 40 0 HIABLP CNc1cc([C@@H]2CCC[NH2+]C2)nc(C[N@@H+](C)Cc2ccc(-c3ccccc3)cc2)n1 ZINC000019709976 558971958 /nfs/dbraw/zinc/97/19/58/558971958.db2.gz UJEFRFXAOVVHBO-JOCHJYFZSA-N 2 2 401.558 4.284 40 0 HIABLP C[NH+](C)CCCNc1nc(Nc2ccc(OC(F)F)cc2)cc(-c2ccccc2)[nH+]1 ZINC000329023038 571304425 /nfs/dbraw/zinc/30/44/25/571304425.db2.gz OQZBWABSVBVPGK-UHFFFAOYSA-N 2 2 413.472 4.852 40 0 HIABLP COc1ccc2cnc(C3CC[NH+](CC(=O)C[C@@H](C)n4cc[nH+]c4)CC3)cc2c1C ZINC000012143554 558335470 /nfs/dbraw/zinc/33/54/70/558335470.db2.gz RGUCMONJMVEXEF-QGZVFWFLSA-N 2 2 406.530 4.148 40 0 HIABLP Cc1ccn(CCC(=O)N2CCC[C@@H]2c2cc(Nc3[nH+]cccc3C)cc(C)[nH+]2)n1 ZINC000072372575 558960167 /nfs/dbraw/zinc/96/01/67/558960167.db2.gz PZHAJYFUCLYEQI-OAQYLSRUSA-N 2 2 404.518 4.096 40 0 HIABLP COc1cc(C[NH+]2CCC(c3[nH+]c(C)n4c(C)csc34)CC2)cc(OC)c1OC ZINC000019240573 558859177 /nfs/dbraw/zinc/85/91/77/558859177.db2.gz SUEKKNGXQHTLEL-UHFFFAOYSA-N 2 2 415.559 4.418 40 0 HIABLP Cc1nn(C(C)C)c(C)c1C[NH+]1CCC(c2ccc(-c3ccc(N)[nH+]c3)cn2)CC1 ZINC000019688060 558957508 /nfs/dbraw/zinc/95/75/08/558957508.db2.gz UPQQLWXVIJTWNR-UHFFFAOYSA-N 2 2 404.562 4.500 40 0 HIABLP Cc1cc(Nc2ncccc2C)cc([C@@H]2CCC[N@H+](CC(=O)N3CCCCC3)C2)[nH+]1 ZINC000072374833 558962803 /nfs/dbraw/zinc/96/28/03/558962803.db2.gz QEIOYOLPWVGSDR-HXUWFJFHSA-N 2 2 407.562 4.029 40 0 HIABLP Cc1cc(Nc2ncccc2C)cc([C@@H]2CCC[N@@H+](CC(=O)N3CCCCC3)C2)[nH+]1 ZINC000072374833 558962805 /nfs/dbraw/zinc/96/28/05/558962805.db2.gz QEIOYOLPWVGSDR-HXUWFJFHSA-N 2 2 407.562 4.029 40 0 HIABLP COC(=O)[C@@H]1CC2(CC[NH+](Cc3ccccc3)CC2)CC[N@@H+]1Cc1ccc(OC)cc1 ZINC000091302599 559070938 /nfs/dbraw/zinc/07/09/38/559070938.db2.gz GNKDLIFKZKPCJI-DEOSSOPVSA-N 2 2 422.569 4.115 40 0 HIABLP COC(=O)[C@@H]1CC2(CC[NH+](Cc3ccccc3)CC2)CC[N@H+]1Cc1ccc(OC)cc1 ZINC000091302599 559070939 /nfs/dbraw/zinc/07/09/39/559070939.db2.gz GNKDLIFKZKPCJI-DEOSSOPVSA-N 2 2 422.569 4.115 40 0 HIABLP COC(=O)[C@H]1CC2(CC[NH+](Cc3ccccc3)CC2)CC[N@@H+]1Cc1ccc(OC)cc1 ZINC000091302598 559070977 /nfs/dbraw/zinc/07/09/77/559070977.db2.gz GNKDLIFKZKPCJI-XMMPIXPASA-N 2 2 422.569 4.115 40 0 HIABLP COC(=O)[C@H]1CC2(CC[NH+](Cc3ccccc3)CC2)CC[N@H+]1Cc1ccc(OC)cc1 ZINC000091302598 559070978 /nfs/dbraw/zinc/07/09/78/559070978.db2.gz GNKDLIFKZKPCJI-XMMPIXPASA-N 2 2 422.569 4.115 40 0 HIABLP CNc1cc(C(=O)N2CCC(c3cc(Nc4cccc(C)[nH+]4)cc(C)[nH+]3)CC2)ccn1 ZINC000257238727 568787190 /nfs/dbraw/zinc/78/71/90/568787190.db2.gz HMHFGXHNVIWYGN-UHFFFAOYSA-N 2 2 416.529 4.294 40 0 HIABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2c[nH]cc3c(Cl)nnc2-3)s1 ZINC000043277897 524405280 /nfs/dbraw/zinc/40/52/80/524405280.db2.gz YGHIGDSGZQZLMZ-UHFFFAOYSA-N 2 2 400.939 4.270 40 0 HIABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2c[nH]cc3c(Cl)nnc2-3)s1 ZINC000043277897 524405286 /nfs/dbraw/zinc/40/52/86/524405286.db2.gz YGHIGDSGZQZLMZ-UHFFFAOYSA-N 2 2 400.939 4.270 40 0 HIABLP Cc1cc(-c2snnc2[C@H]2CCC[N@@H+](CC(C)(C)C[NH+]3CCC(C)CC3)C2)on1 ZINC000019120725 558843069 /nfs/dbraw/zinc/84/30/69/558843069.db2.gz JKIUFHSPEZEYNR-SFHVURJKSA-N 2 2 417.623 4.439 40 0 HIABLP Cc1cc(-c2snnc2[C@H]2CCC[N@H+](CC(C)(C)C[NH+]3CCC(C)CC3)C2)on1 ZINC000019120725 558843071 /nfs/dbraw/zinc/84/30/71/558843071.db2.gz JKIUFHSPEZEYNR-SFHVURJKSA-N 2 2 417.623 4.439 40 0 HIABLP Cc1ccc([NH+]2CCC(C(=O)Nc3ccc(OC4CC[NH+](C)CC4)cc3)CC2)cc1 ZINC000219867240 568499445 /nfs/dbraw/zinc/49/94/45/568499445.db2.gz RBISWCFOTPWGIN-UHFFFAOYSA-N 2 2 407.558 4.323 40 0 HIABLP COc1cccc2c1OC(C)(C)[C@H]1CC3(CC[NH+](Cc4[nH]c[nH+]c4C)CC3)CO[C@H]21 ZINC000257202133 568776742 /nfs/dbraw/zinc/77/67/42/568776742.db2.gz AKQBVKXFDPFIJU-GHTZIAJQSA-N 2 2 411.546 4.258 40 0 HIABLP CC1(C)[C@H](Cc2cc(C[NH+]3CCN(c4ccccc4)CC3)on2)C[C@@H]1[NH2+]C1CCC1 ZINC000067890174 291262126 /nfs/dbraw/zinc/26/21/26/291262126.db2.gz JHEMOFPTIMMLPA-DVECYGJZSA-N 2 2 408.590 4.096 40 0 biogenic,in-vitro HIABLP CC[C@H](C(=O)N1CCC(c2ccc(Nc3cccc(C)[nH+]3)cn2)CC1)[NH+]1CCCC1 ZINC000072374354 558961994 /nfs/dbraw/zinc/96/19/94/558961994.db2.gz QXZKMUCJUCUBQP-JOCHJYFZSA-N 2 2 407.562 4.109 40 0 HIABLP Cc1ccc(C[N@H+]2CCN(C)[C@@H](c3[nH+]cn4cc(-c5cccnc5)ccc34)C2)s1 ZINC000306134356 568896408 /nfs/dbraw/zinc/89/64/08/568896408.db2.gz NKTSNOOEQYKYLU-JOCHJYFZSA-N 2 2 403.555 4.255 40 0 HIABLP Cc1ccc(C[N@@H+]2CCN(C)[C@@H](c3[nH+]cn4cc(-c5cccnc5)ccc34)C2)s1 ZINC000306134356 568896410 /nfs/dbraw/zinc/89/64/10/568896410.db2.gz NKTSNOOEQYKYLU-JOCHJYFZSA-N 2 2 403.555 4.255 40 0 HIABLP COc1ccc2cnc(C3CC[NH+](CC(=O)C[C@H](C)n4cc[nH+]c4)CC3)cc2c1C ZINC000012143555 558335416 /nfs/dbraw/zinc/33/54/16/558335416.db2.gz RGUCMONJMVEXEF-KRWDZBQOSA-N 2 2 406.530 4.148 40 0 HIABLP CC[C@H]([NH2+]CCC[NH+](C)C)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1 ZINC000026522292 558662176 /nfs/dbraw/zinc/66/21/76/558662176.db2.gz VQTVKAGNCMNFBX-FQEVSTJZSA-N 2 2 412.965 4.091 40 0 HIABLP C[NH+]1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)c(-c5cc6ccccc6s5)ccc43)C2)CC1 ZINC000020503205 575369208 /nfs/dbraw/zinc/36/92/08/575369208.db2.gz DFOMWIQWSKQHHH-PKOBYXMFSA-N 2 2 419.594 4.243 40 0 biogenic,in-vitro HIABLP C[NH+]1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c(=O)c(-c5cc6ccccc6s5)ccc43)C2)CC1 ZINC000020503205 575369210 /nfs/dbraw/zinc/36/92/10/575369210.db2.gz DFOMWIQWSKQHHH-PKOBYXMFSA-N 2 2 419.594 4.243 40 0 biogenic,in-vitro HIABLP C[N@H+](Cc1cc(CC2([NH2+]Cc3ccccc3Cl)COC2)no1)Cc1ccccc1 ZINC000067898100 291263824 /nfs/dbraw/zinc/26/38/24/291263824.db2.gz SRAVQNQDYFYOCK-UHFFFAOYSA-N 2 2 411.933 4.061 40 0 biogenic,in-vitro HIABLP C[N@@H+](Cc1cc(CC2([NH2+]Cc3ccccc3Cl)COC2)no1)Cc1ccccc1 ZINC000067898100 291263825 /nfs/dbraw/zinc/26/38/25/291263825.db2.gz SRAVQNQDYFYOCK-UHFFFAOYSA-N 2 2 411.933 4.061 40 0 biogenic,in-vitro HIABLP C[C@]12C[C@H](CC(C)(C)C1)[N@H+](Cc1c(O)c(C[NH+]3CCc4ccccc4C3)coc1=O)C2 ZINC000100796366 560726630 /nfs/dbraw/zinc/72/66/30/560726630.db2.gz XXDKRXKNQDZGPO-LVXARBLLSA-N 2 2 422.569 4.304 40 0 HIABLP C[C@]12C[C@H](CC(C)(C)C1)[N@@H+](Cc1c(O)c(C[NH+]3CCc4ccccc4C3)coc1=O)C2 ZINC000100796366 560726632 /nfs/dbraw/zinc/72/66/32/560726632.db2.gz XXDKRXKNQDZGPO-LVXARBLLSA-N 2 2 422.569 4.304 40 0 HIABLP C[C@]12C[C@H](CC(C)(C)C1)[NH+](Cc1c(O)c(C[N@@H+]3CCc4ccccc4C3)coc1=O)C2 ZINC000100796366 560726634 /nfs/dbraw/zinc/72/66/34/560726634.db2.gz XXDKRXKNQDZGPO-LVXARBLLSA-N 2 2 422.569 4.304 40 0 HIABLP C[C@]12C[C@H](CC(C)(C)C1)[NH+](Cc1c(O)c(C[N@H+]3CCc4ccccc4C3)coc1=O)C2 ZINC000100796366 560726636 /nfs/dbraw/zinc/72/66/36/560726636.db2.gz XXDKRXKNQDZGPO-LVXARBLLSA-N 2 2 422.569 4.304 40 0 HIABLP c1cn(-c2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4c[nH]c5ccccc45)n3)cn2)c[nH+]1 ZINC000035425752 291271083 /nfs/dbraw/zinc/27/10/83/291271083.db2.gz XIDXAXSJQGTOID-FQEVSTJZSA-N 2 2 411.469 4.136 40 0 biogenic,in-vitro HIABLP c1cn(-c2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4c[nH]c5ccccc45)n3)cn2)c[nH+]1 ZINC000035425752 291271084 /nfs/dbraw/zinc/27/10/84/291271084.db2.gz XIDXAXSJQGTOID-FQEVSTJZSA-N 2 2 411.469 4.136 40 0 biogenic,in-vitro HIABLP COc1ccc(CN(C(=O)[C@@H](C)n2c(C)[nH+]c3ccccc32)C2CC[NH+](C)CC2)cc1 ZINC000019286638 558860578 /nfs/dbraw/zinc/86/05/78/558860578.db2.gz FQVHERRCAXZDFI-GOSISDBHSA-N 2 2 420.557 4.037 40 0 HIABLP Cc1ccn(CCC(=O)N2CCC[C@@H](c3cc(Nc4[nH+]cccc4C)cc(C)[nH+]3)C2)n1 ZINC000072374943 558963250 /nfs/dbraw/zinc/96/32/50/558963250.db2.gz WTUSCHRAFGOXRY-HXUWFJFHSA-N 2 2 418.545 4.138 40 0 HIABLP Cc1ccc(C[NH+]2CCC[C@]3(C[N@@H+](Cc4cccnc4)CC34C[NH+](C(C)C)C4)CC2)o1 ZINC000306126121 568888839 /nfs/dbraw/zinc/88/88/39/568888839.db2.gz DNMDTXIKQSJFHO-RUZDIDTESA-N 3 2 422.617 4.182 40 0 HIABLP Cc1ccc(C[NH+]2CCC[C@]3(C[N@H+](Cc4cccnc4)CC34C[NH+](C(C)C)C4)CC2)o1 ZINC000306126121 568888840 /nfs/dbraw/zinc/88/88/40/568888840.db2.gz DNMDTXIKQSJFHO-RUZDIDTESA-N 3 2 422.617 4.182 40 0 HIABLP Cc1ccc(C[N@H+]2CCC[C@]3(C[NH+](Cc4cccnc4)CC34C[NH+](C(C)C)C4)CC2)o1 ZINC000306126121 568888841 /nfs/dbraw/zinc/88/88/41/568888841.db2.gz DNMDTXIKQSJFHO-RUZDIDTESA-N 3 2 422.617 4.182 40 0 HIABLP Cc1ccc(C[N@@H+]2CCC[C@]3(C[NH+](Cc4cccnc4)CC34C[NH+](C(C)C)C4)CC2)o1 ZINC000306126121 568888842 /nfs/dbraw/zinc/88/88/42/568888842.db2.gz DNMDTXIKQSJFHO-RUZDIDTESA-N 3 2 422.617 4.182 40 0 HIABLP CNc1nc([C@H]2CCC[NH2+]2)nc2c1CC[N@H+](Cc1ccc(-c3cccc(F)c3)cc1)C2 ZINC000019707455 569428945 /nfs/dbraw/zinc/42/89/45/569428945.db2.gz ILZIYAOTVKYNEL-JOCHJYFZSA-N 2 2 417.532 4.307 40 0 HIABLP CNc1nc([C@H]2CCC[NH2+]2)nc2c1CC[N@@H+](Cc1ccc(-c3cccc(F)c3)cc1)C2 ZINC000019707455 569428946 /nfs/dbraw/zinc/42/89/46/569428946.db2.gz ILZIYAOTVKYNEL-JOCHJYFZSA-N 2 2 417.532 4.307 40 0 HIABLP Cc1[nH+]c2c(n1C(C)C)CN(Cc1nccs1)CC21CC[NH+](CC(C)C)CC1 ZINC000306135842 568897826 /nfs/dbraw/zinc/89/78/26/568897826.db2.gz PCMGSTIASKPJFF-UHFFFAOYSA-N 2 2 401.624 4.234 40 0 HIABLP C[C@H]1CCC[N@H+](Cc2ccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)C1 ZINC000020456203 558369712 /nfs/dbraw/zinc/36/97/12/558369712.db2.gz BMNXFZDGJAETRF-LNLBBOMNSA-N 2 2 417.597 4.390 40 0 HIABLP C[C@H]1CCC[N@@H+](Cc2ccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)C1 ZINC000020456203 558369716 /nfs/dbraw/zinc/36/97/16/558369716.db2.gz BMNXFZDGJAETRF-LNLBBOMNSA-N 2 2 417.597 4.390 40 0 HIABLP CC1CCN(c2ncc(-c3c[nH+]cn3[C@H](CC[NH+](C)C)c3ccccc3)cn2)CC1 ZINC000019720009 558258777 /nfs/dbraw/zinc/25/87/77/558258777.db2.gz WVMUMABHVLCMID-JOCHJYFZSA-N 2 2 404.562 4.118 40 0 HIABLP Cc1csc(Nc2cc(C)[nH+]c([C@H]3CCC[N@H+](CC(=O)Nc4ccccn4)C3)c2)n1 ZINC000257313487 568808419 /nfs/dbraw/zinc/80/84/19/568808419.db2.gz USSOYMACYRTFOI-KRWDZBQOSA-N 2 2 422.558 4.112 40 0 HIABLP Cc1csc(Nc2cc(C)[nH+]c([C@H]3CCC[N@@H+](CC(=O)Nc4ccccn4)C3)c2)n1 ZINC000257313487 568808420 /nfs/dbraw/zinc/80/84/20/568808420.db2.gz USSOYMACYRTFOI-KRWDZBQOSA-N 2 2 422.558 4.112 40 0 HIABLP Cc1[nH+]c2ccccc2n1Cc1cc(NCc2ccccc2OC(C)C)nc(N)[nH+]1 ZINC000072399275 558976843 /nfs/dbraw/zinc/97/68/43/558976843.db2.gz HSJOOVFNPSFJCW-UHFFFAOYSA-N 2 2 402.502 4.165 40 0 HIABLP COc1cc2c(cc1C[N@H+](CCCn1cc[nH+]c1)Cc1ccccc1Cl)OCO2 ZINC000013991288 560831500 /nfs/dbraw/zinc/83/15/00/560831500.db2.gz FNJUOEJRXUNJJE-UHFFFAOYSA-N 2 2 413.905 4.366 40 0 HIABLP COc1cc2c(cc1C[N@@H+](CCCn1cc[nH+]c1)Cc1ccccc1Cl)OCO2 ZINC000013991288 560831501 /nfs/dbraw/zinc/83/15/01/560831501.db2.gz FNJUOEJRXUNJJE-UHFFFAOYSA-N 2 2 413.905 4.366 40 0 HIABLP COc1ccc(C[N@@H+]2CCC[C@@]3(C[NH+](Cc4ccccc4)CC34C[NH+](C)C4)CC2)cc1 ZINC000306130152 568892579 /nfs/dbraw/zinc/89/25/79/568892579.db2.gz IXPRRPJJIFOPOB-SANMLTNESA-N 3 2 419.613 4.115 40 0 HIABLP COc1ccc(C[N@H+]2CCC[C@@]3(C[NH+](Cc4ccccc4)CC34C[NH+](C)C4)CC2)cc1 ZINC000306130152 568892580 /nfs/dbraw/zinc/89/25/80/568892580.db2.gz IXPRRPJJIFOPOB-SANMLTNESA-N 3 2 419.613 4.115 40 0 HIABLP COc1ccc(C[NH+]2CCC[C@@]3(C[N@H+](Cc4ccccc4)CC34C[NH+](C)C4)CC2)cc1 ZINC000306130152 568892581 /nfs/dbraw/zinc/89/25/81/568892581.db2.gz IXPRRPJJIFOPOB-SANMLTNESA-N 3 2 419.613 4.115 40 0 HIABLP COc1ccc(C[NH+]2CCC[C@@]3(C[N@@H+](Cc4ccccc4)CC34C[NH+](C)C4)CC2)cc1 ZINC000306130152 568892582 /nfs/dbraw/zinc/89/25/82/568892582.db2.gz IXPRRPJJIFOPOB-SANMLTNESA-N 3 2 419.613 4.115 40 0 HIABLP COc1cc(C)c(C[N@@H+]2CCO[C@H](c3ccc(-c4ccc(N)[nH+]c4)cn3)C2)c(C)c1C ZINC000019693503 569346406 /nfs/dbraw/zinc/34/64/06/569346406.db2.gz GNBRRVSKLQLGPT-DEOSSOPVSA-N 2 2 418.541 4.233 40 0 HIABLP COc1cc(C)c(C[N@H+]2CCO[C@H](c3ccc(-c4ccc(N)[nH+]c4)cn3)C2)c(C)c1C ZINC000019693503 569346407 /nfs/dbraw/zinc/34/64/07/569346407.db2.gz GNBRRVSKLQLGPT-DEOSSOPVSA-N 2 2 418.541 4.233 40 0 HIABLP Cc1ccc2nc(-c3ccc(NC(=O)C[NH2+]CCCn4cc[nH+]c4)cc3)sc2c1 ZINC000032117930 526240747 /nfs/dbraw/zinc/24/07/47/526240747.db2.gz CGRHLYUFUZIKDQ-UHFFFAOYSA-N 2 2 405.527 4.087 40 0 HIABLP Fc1ccc(-n2cc(C[N@H+](CCCn3cc[nH+]c3)Cc3cccc(F)c3)cn2)cc1 ZINC000043277722 526319485 /nfs/dbraw/zinc/31/94/85/526319485.db2.gz GPDMNNGSHALNPR-UHFFFAOYSA-N 2 2 407.468 4.440 40 0 HIABLP Fc1ccc(-n2cc(C[N@@H+](CCCn3cc[nH+]c3)Cc3cccc(F)c3)cn2)cc1 ZINC000043277722 526319490 /nfs/dbraw/zinc/31/94/90/526319490.db2.gz GPDMNNGSHALNPR-UHFFFAOYSA-N 2 2 407.468 4.440 40 0 HIABLP COc1cc(C[N@H+](Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc(OC)c1O ZINC000036740510 558801913 /nfs/dbraw/zinc/80/19/13/558801913.db2.gz YOIJVXRWTHHDJW-UHFFFAOYSA-N 2 2 413.562 4.116 40 0 HIABLP COc1cc(C[N@@H+](Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc(OC)c1O ZINC000036740510 558801914 /nfs/dbraw/zinc/80/19/14/558801914.db2.gz YOIJVXRWTHHDJW-UHFFFAOYSA-N 2 2 413.562 4.116 40 0 HIABLP COc1ccc(C[N@H+](Cc2cccs2)Cc2cccnc2)cc1C[NH+]1CCOCC1 ZINC000013569731 560814363 /nfs/dbraw/zinc/81/43/63/560814363.db2.gz JSQWLGMXCZCEBW-UHFFFAOYSA-N 2 2 423.582 4.186 40 0 HIABLP COc1ccc(C[N@@H+](Cc2cccs2)Cc2cccnc2)cc1C[NH+]1CCOCC1 ZINC000013569731 560814365 /nfs/dbraw/zinc/81/43/65/560814365.db2.gz JSQWLGMXCZCEBW-UHFFFAOYSA-N 2 2 423.582 4.186 40 0 HIABLP Cc1[nH+]c2c(n1C(C)C)CN(C(=O)C1CCC1)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306132534 568894808 /nfs/dbraw/zinc/89/48/08/568894808.db2.gz LLPBJUYUGHFFAK-UHFFFAOYSA-N 2 2 420.601 4.449 40 0 HIABLP COc1cc(C)c(C[N@@H+]2CCO[C@@H](c3ccc(-c4ccc(N)[nH+]c4)cn3)C2)c(C)c1C ZINC000019693502 569346382 /nfs/dbraw/zinc/34/63/82/569346382.db2.gz GNBRRVSKLQLGPT-XMMPIXPASA-N 2 2 418.541 4.233 40 0 HIABLP COc1cc(C)c(C[N@H+]2CCO[C@@H](c3ccc(-c4ccc(N)[nH+]c4)cn3)C2)c(C)c1C ZINC000019693502 569346383 /nfs/dbraw/zinc/34/63/83/569346383.db2.gz GNBRRVSKLQLGPT-XMMPIXPASA-N 2 2 418.541 4.233 40 0 HIABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cc3ccccc3nc2N(C)C)o1 ZINC000019216471 558850500 /nfs/dbraw/zinc/85/05/00/558850500.db2.gz NLBVQUWDRHYAQK-UHFFFAOYSA-N 2 2 403.530 4.491 40 0 HIABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2cc3ccccc3nc2N(C)C)o1 ZINC000019216471 558850503 /nfs/dbraw/zinc/85/05/03/558850503.db2.gz NLBVQUWDRHYAQK-UHFFFAOYSA-N 2 2 403.530 4.491 40 0 HIABLP Cc1cc(OC(F)(F)F)ccc1Nc1cc(C2CC2)[nH+]c(NCCC[NH+](C)C)n1 ZINC000329064717 571307894 /nfs/dbraw/zinc/30/78/94/571307894.db2.gz XMNLZVGCGAWQPX-UHFFFAOYSA-N 2 2 409.456 4.668 40 0 HIABLP COc1ccc(C[N@H+](Cc2cnn(-c3ccc(C)cc3)c2)C2CC[NH+](C)CC2)cc1 ZINC000036751988 558802734 /nfs/dbraw/zinc/80/27/34/558802734.db2.gz NXSZFEJVAGRSJO-UHFFFAOYSA-N 2 2 404.558 4.286 40 0 HIABLP COc1ccc(C[N@@H+](Cc2cnn(-c3ccc(C)cc3)c2)C2CC[NH+](C)CC2)cc1 ZINC000036751988 558802736 /nfs/dbraw/zinc/80/27/36/558802736.db2.gz NXSZFEJVAGRSJO-UHFFFAOYSA-N 2 2 404.558 4.286 40 0 HIABLP C[NH+](C)CCCNc1nc(Nc2cc(Cl)cc(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000329011491 568972607 /nfs/dbraw/zinc/97/26/07/568972607.db2.gz MFNINBKHEXTCIX-UHFFFAOYSA-N 2 2 416.356 4.401 40 0 HIABLP O=C(NCc1ccccc1-n1cc[nH+]c1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000019934357 558311441 /nfs/dbraw/zinc/31/14/41/558311441.db2.gz QWPZHCMPYKMLIZ-UHFFFAOYSA-N 2 2 422.532 4.361 40 0 HIABLP O=C(NCc1ccccc1-n1cc[nH+]c1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000019934357 558311442 /nfs/dbraw/zinc/31/14/42/558311442.db2.gz QWPZHCMPYKMLIZ-UHFFFAOYSA-N 2 2 422.532 4.361 40 0 HIABLP COc1ccc(C[N@H+](Cc2ccc(C)o2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1CO ZINC000019216509 558850514 /nfs/dbraw/zinc/85/05/14/558850514.db2.gz CJQCBNDUSUYQLO-UHFFFAOYSA-N 2 2 400.563 4.400 40 0 HIABLP COc1ccc(C[N@@H+](Cc2ccc(C)o2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc1CO ZINC000019216509 558850516 /nfs/dbraw/zinc/85/05/16/558850516.db2.gz CJQCBNDUSUYQLO-UHFFFAOYSA-N 2 2 400.563 4.400 40 0 HIABLP CN(C)c1cc([C@@H]2CCCN(C(=O)C3(C)CC[NH+](Cc4ccccc4)CC3)C2)cc[nH+]1 ZINC000257247176 568789431 /nfs/dbraw/zinc/78/94/31/568789431.db2.gz IXUQWYYKYHMDPP-HSZRJFAPSA-N 2 2 420.601 4.156 40 0 HIABLP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)ccc1OCc1ccccc1Cl ZINC000008254684 557778772 /nfs/dbraw/zinc/77/87/72/557778772.db2.gz SUVWGLBZRFJIKW-UHFFFAOYSA-N 2 2 418.965 4.130 40 0 HIABLP Cc1ccn(CCC(=O)N2CCC[C@H]2c2cc(Nc3[nH+]cccc3C)cc(C)[nH+]2)n1 ZINC000072372574 558960128 /nfs/dbraw/zinc/96/01/28/558960128.db2.gz PZHAJYFUCLYEQI-NRFANRHFSA-N 2 2 404.518 4.096 40 0 HIABLP C[N@@H+]1CC[C@@H](c2c3ccccc3sc2C(=O)N2CCCN(c3cccc[nH+]3)CC2)C1 ZINC000257222844 568782661 /nfs/dbraw/zinc/78/26/61/568782661.db2.gz DUWJRYCANXSYIO-GOSISDBHSA-N 2 2 420.582 4.068 40 0 HIABLP C[N@H+]1CC[C@@H](c2c3ccccc3sc2C(=O)N2CCCN(c3cccc[nH+]3)CC2)C1 ZINC000257222844 568782662 /nfs/dbraw/zinc/78/26/62/568782662.db2.gz DUWJRYCANXSYIO-GOSISDBHSA-N 2 2 420.582 4.068 40 0 HIABLP CN(C)c1cc([C@H]2CCCN(C(=O)C3(C)CC[NH+](Cc4ccccc4)CC3)C2)cc[nH+]1 ZINC000257247177 568789457 /nfs/dbraw/zinc/78/94/57/568789457.db2.gz IXUQWYYKYHMDPP-QHCPKHFHSA-N 2 2 420.601 4.156 40 0 HIABLP Cc1nc2c(n1C(C)C)C[N@@H+](Cc1cccc(C)n1)CC21CC[NH+](CC(C)C)CC1 ZINC000306128778 568891674 /nfs/dbraw/zinc/89/16/74/568891674.db2.gz HKFUEZVGARNNJG-UHFFFAOYSA-N 2 2 409.622 4.481 40 0 HIABLP Cc1nc2c(n1C(C)C)C[N@H+](Cc1cccc(C)n1)CC21CC[NH+](CC(C)C)CC1 ZINC000306128778 568891675 /nfs/dbraw/zinc/89/16/75/568891675.db2.gz HKFUEZVGARNNJG-UHFFFAOYSA-N 2 2 409.622 4.481 40 0 HIABLP Cc1cc(Cl)cc(C)c1Nc1cc(-c2ccccc2)[nH+]c(NCCC[NH+](C)C)n1 ZINC000328993747 568971795 /nfs/dbraw/zinc/97/17/95/568971795.db2.gz JAYYOHVVIHCVBX-UHFFFAOYSA-N 2 2 409.965 4.365 40 0 HIABLP Cc1ccc(C[NH+]2CCC[C@@]3(C[N@@H+](Cc4cccnc4)CC34C[NH+](C(C)C)C4)CC2)o1 ZINC000306126122 568888818 /nfs/dbraw/zinc/88/88/18/568888818.db2.gz DNMDTXIKQSJFHO-VWLOTQADSA-N 3 2 422.617 4.182 40 0 HIABLP Cc1ccc(C[NH+]2CCC[C@@]3(C[N@H+](Cc4cccnc4)CC34C[NH+](C(C)C)C4)CC2)o1 ZINC000306126122 568888819 /nfs/dbraw/zinc/88/88/19/568888819.db2.gz DNMDTXIKQSJFHO-VWLOTQADSA-N 3 2 422.617 4.182 40 0 HIABLP Cc1ccc(C[N@H+]2CCC[C@@]3(C[NH+](Cc4cccnc4)CC34C[NH+](C(C)C)C4)CC2)o1 ZINC000306126122 568888820 /nfs/dbraw/zinc/88/88/20/568888820.db2.gz DNMDTXIKQSJFHO-VWLOTQADSA-N 3 2 422.617 4.182 40 0 HIABLP Cc1ccc(C[N@@H+]2CCC[C@@]3(C[NH+](Cc4cccnc4)CC34C[NH+](C(C)C)C4)CC2)o1 ZINC000306126122 568888821 /nfs/dbraw/zinc/88/88/21/568888821.db2.gz DNMDTXIKQSJFHO-VWLOTQADSA-N 3 2 422.617 4.182 40 0 HIABLP Cc1ccc(Cl)c(C)c1Nc1cc(-c2ccccc2)[nH+]c(NCCC[NH+](C)C)n1 ZINC000329034401 568974009 /nfs/dbraw/zinc/97/40/09/568974009.db2.gz QZCURCOVGGZQKP-UHFFFAOYSA-N 2 2 409.965 4.365 40 0 HIABLP COc1cc(C[N@H+](Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc2c1OCO2 ZINC000036740513 558801837 /nfs/dbraw/zinc/80/18/37/558801837.db2.gz PSRGYEQVLPIQHZ-UHFFFAOYSA-N 2 2 411.546 4.130 40 0 HIABLP COc1cc(C[N@@H+](Cc2ccccn2)C2CC(C)(C)[NH2+]C(C)(C)C2)cc2c1OCO2 ZINC000036740513 558801838 /nfs/dbraw/zinc/80/18/38/558801838.db2.gz PSRGYEQVLPIQHZ-UHFFFAOYSA-N 2 2 411.546 4.130 40 0 HIABLP Cc1[nH+]c2c(n1C(C)C)CN(C(=O)C1CC1)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306134969 568897041 /nfs/dbraw/zinc/89/70/41/568897041.db2.gz ODBHLTONUQVCNO-UHFFFAOYSA-N 2 2 406.574 4.058 40 0 HIABLP CCn1nc(C)c(C[NH+]2CCC(Cc3cc(NC4CCCC4)nc(C)[nH+]3)CC2)c1C ZINC000019758943 558275280 /nfs/dbraw/zinc/27/52/80/558275280.db2.gz IJRFJQHCUAXUTM-UHFFFAOYSA-N 2 2 410.610 4.427 40 0 HIABLP CN(C)c1ncc(-c2ccc(N)[nH+]c2)c(C2CC[NH+](Cc3ccc(Cl)cc3)CC2)n1 ZINC000019694843 558963551 /nfs/dbraw/zinc/96/35/51/558963551.db2.gz HYOHIDAXUPEJNI-UHFFFAOYSA-N 2 2 422.964 4.220 40 0 HIABLP Cc1csc(Nc2cc(C)[nH+]c([C@@H]3CCC[N@H+](CC(=O)Nc4ccccn4)C3)c2)n1 ZINC000257313488 568808258 /nfs/dbraw/zinc/80/82/58/568808258.db2.gz USSOYMACYRTFOI-QGZVFWFLSA-N 2 2 422.558 4.112 40 0 HIABLP Cc1csc(Nc2cc(C)[nH+]c([C@@H]3CCC[N@@H+](CC(=O)Nc4ccccn4)C3)c2)n1 ZINC000257313488 568808259 /nfs/dbraw/zinc/80/82/59/568808259.db2.gz USSOYMACYRTFOI-QGZVFWFLSA-N 2 2 422.558 4.112 40 0 HIABLP Cc1[nH+]c2c(n1C(C)C)CN(C(=O)c1ccsc1)CC21CC[NH+](CC(C)C)CC1 ZINC000306139508 568901271 /nfs/dbraw/zinc/90/12/71/568901271.db2.gz SYZSWAUKTIIMCC-UHFFFAOYSA-N 2 2 414.619 4.480 40 0 HIABLP Cc1occc1C(=O)N1Cc2c([nH+]c(C)n2C(C)C)C2(CC[NH+](CC(C)C)CC2)C1 ZINC000306142637 568904320 /nfs/dbraw/zinc/90/43/20/568904320.db2.gz XFEMXKIPKNBDEM-UHFFFAOYSA-N 2 2 412.578 4.319 40 0 HIABLP C[NH+]1CCC([N@H+]2C[C@H]3C[C@H](Cn4c(=O)c(/C=C/c5ccc(Cl)cc5)ccc43)C2)CC1 ZINC000004237348 291264106 /nfs/dbraw/zinc/26/41/06/291264106.db2.gz MCLBMQUPBBBFLO-CTXGWYJZSA-N 2 2 423.988 4.185 40 0 biogenic,in-vitro HIABLP C[NH+]1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c(=O)c(/C=C/c5ccc(Cl)cc5)ccc43)C2)CC1 ZINC000004237348 291264108 /nfs/dbraw/zinc/26/41/08/291264108.db2.gz MCLBMQUPBBBFLO-CTXGWYJZSA-N 2 2 423.988 4.185 40 0 biogenic,in-vitro HIABLP Cc1[nH+]c2c(n1C(C)C)CN(C(=O)CC1CC1)CC21CC[NH+](Cc2ccccc2)CC1 ZINC000306134807 568896708 /nfs/dbraw/zinc/89/67/08/568896708.db2.gz NYOKDJKSBXLJST-UHFFFAOYSA-N 2 2 420.601 4.449 40 0 HIABLP CC1CCN(c2ncc(-c3c[nH+]cn3[C@@H](CC[NH+](C)C)c3ccccc3)cn2)CC1 ZINC000019720008 558258647 /nfs/dbraw/zinc/25/86/47/558258647.db2.gz WVMUMABHVLCMID-QFIPXVFZSA-N 2 2 404.562 4.118 40 0 HIABLP C[C@@H]1CCC[N@H+](Cc2ccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)C1 ZINC000020456202 558369779 /nfs/dbraw/zinc/36/97/79/558369779.db2.gz BMNXFZDGJAETRF-PQCQUMGKSA-N 2 2 417.597 4.390 40 0 HIABLP C[C@@H]1CCC[N@@H+](Cc2ccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)C1 ZINC000020456202 558369782 /nfs/dbraw/zinc/36/97/82/558369782.db2.gz BMNXFZDGJAETRF-PQCQUMGKSA-N 2 2 417.597 4.390 40 0 HIABLP O=C(c1ccc(C[NH+]2CCCCC2)cc1)N1CC[NH+](C/C=C/c2ccccc2)CC1 ZINC000013681025 558566621 /nfs/dbraw/zinc/56/66/21/558566621.db2.gz KQTQXLZERSAJHA-JXMROGBWSA-N 2 2 403.570 4.144 40 0 HIABLP COc1cc2c(cc1C[N@H+](Cc1cccnc1)C1CC(C)(C)[NH2+]C(C)(C)C1)OCO2 ZINC000036740541 558801938 /nfs/dbraw/zinc/80/19/38/558801938.db2.gz QSXGOFNSXHKUTD-UHFFFAOYSA-N 2 2 411.546 4.130 40 0 HIABLP COc1cc2c(cc1C[N@@H+](Cc1cccnc1)C1CC(C)(C)[NH2+]C(C)(C)C1)OCO2 ZINC000036740541 558801940 /nfs/dbraw/zinc/80/19/40/558801940.db2.gz QSXGOFNSXHKUTD-UHFFFAOYSA-N 2 2 411.546 4.130 40 0 HIABLP C[NH+](C)CCCNc1nc(Nc2c(Cl)cccc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000329068054 568975771 /nfs/dbraw/zinc/97/57/71/568975771.db2.gz YNMPBDGXYBHQLR-UHFFFAOYSA-N 2 2 416.356 4.401 40 0 HIABLP COCCc1ncc(C[N@H+](Cc2ccc(F)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cn1 ZINC000036740468 558801575 /nfs/dbraw/zinc/80/15/75/558801575.db2.gz KIGRCLFDXJMLKI-UHFFFAOYSA-N 2 2 414.569 4.116 40 0 HIABLP COCCc1ncc(C[N@@H+](Cc2ccc(F)cc2)C2CC(C)(C)[NH2+]C(C)(C)C2)cn1 ZINC000036740468 558801576 /nfs/dbraw/zinc/80/15/76/558801576.db2.gz KIGRCLFDXJMLKI-UHFFFAOYSA-N 2 2 414.569 4.116 40 0 HIABLP Cc1nc2c(c(N3CCC([NH+]4CCC(C)CC4)CC3)n1)C[N@H+](Cc1ccccc1)CC2 ZINC000019286189 558860363 /nfs/dbraw/zinc/86/03/63/558860363.db2.gz PAXNHOHULNVWMY-UHFFFAOYSA-N 2 2 419.617 4.044 40 0 HIABLP Cc1nc2c(c(N3CCC([NH+]4CCC(C)CC4)CC3)n1)C[N@@H+](Cc1ccccc1)CC2 ZINC000019286189 558860365 /nfs/dbraw/zinc/86/03/65/558860365.db2.gz PAXNHOHULNVWMY-UHFFFAOYSA-N 2 2 419.617 4.044 40 0 HIABLP Cc1cc(Nc2ncccc2C)cc([C@H]2CCC[N@H+](CC(=O)N3CCCCC3)C2)[nH+]1 ZINC000072374834 558962669 /nfs/dbraw/zinc/96/26/69/558962669.db2.gz QEIOYOLPWVGSDR-FQEVSTJZSA-N 2 2 407.562 4.029 40 0 HIABLP Cc1cc(Nc2ncccc2C)cc([C@H]2CCC[N@@H+](CC(=O)N3CCCCC3)C2)[nH+]1 ZINC000072374834 558962676 /nfs/dbraw/zinc/96/26/76/558962676.db2.gz QEIOYOLPWVGSDR-FQEVSTJZSA-N 2 2 407.562 4.029 40 0 HIABLP Cc1ccn(CCC(=O)N2CCC[C@H](c3cc(Nc4[nH+]cccc4C)cc(C)[nH+]3)C2)n1 ZINC000072374944 558963426 /nfs/dbraw/zinc/96/34/26/558963426.db2.gz WTUSCHRAFGOXRY-FQEVSTJZSA-N 2 2 418.545 4.138 40 0 HIABLP O=C1CCCN1c1ccc(C[N@H+]2CCC[C@@H](Cc3[nH]c4ccc(F)cc4[nH+]3)C2)cc1 ZINC000019715955 558977321 /nfs/dbraw/zinc/97/73/21/558977321.db2.gz HJEBVBQVGJBECP-SFHVURJKSA-N 2 2 406.505 4.284 40 0 HIABLP O=C1CCCN1c1ccc(C[N@@H+]2CCC[C@@H](Cc3[nH]c4ccc(F)cc4[nH+]3)C2)cc1 ZINC000019715955 558977324 /nfs/dbraw/zinc/97/73/24/558977324.db2.gz HJEBVBQVGJBECP-SFHVURJKSA-N 2 2 406.505 4.284 40 0 HIABLP C[NH+]1CCC([N@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccc5ccccc5c3)c4=O)C2)CC1 ZINC000004237289 291263814 /nfs/dbraw/zinc/26/38/14/291263814.db2.gz LEHZTAVXSGVLIS-WMZHIEFXSA-N 2 2 413.565 4.182 40 0 biogenic,in-vitro HIABLP C[NH+]1CCC([N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(-c3ccc5ccccc5c3)c4=O)C2)CC1 ZINC000004237289 291263815 /nfs/dbraw/zinc/26/38/15/291263815.db2.gz LEHZTAVXSGVLIS-WMZHIEFXSA-N 2 2 413.565 4.182 40 0 biogenic,in-vitro HIABLP COc1ccc(C[NH2+]C[C@H]2C[C@@H]3CC[N@@H+]2C[C@@H]3c2cc(-c3cccs3)nn2C)cc1 ZINC000035415790 291266591 /nfs/dbraw/zinc/26/65/91/291266591.db2.gz PQIBHGTXCNLNFG-ZVDOUQERSA-N 2 2 422.598 4.125 40 0 biogenic,in-vitro HIABLP COc1ccc(C[NH2+]C[C@H]2C[C@@H]3CC[N@H+]2C[C@@H]3c2cc(-c3cccs3)nn2C)cc1 ZINC000035415790 291266594 /nfs/dbraw/zinc/26/65/94/291266594.db2.gz PQIBHGTXCNLNFG-ZVDOUQERSA-N 2 2 422.598 4.125 40 0 biogenic,in-vitro HIABLP c1cn(-c2ccc(-c3noc([C@@H]4CCC[N@H+]4Cc4cnc5ccccc5c4)n3)cn2)c[nH+]1 ZINC000035425728 291271093 /nfs/dbraw/zinc/27/10/93/291271093.db2.gz WTXSXJRZBCUAHT-NRFANRHFSA-N 2 2 423.480 4.203 40 0 biogenic,in-vitro HIABLP c1cn(-c2ccc(-c3noc([C@@H]4CCC[N@@H+]4Cc4cnc5ccccc5c4)n3)cn2)c[nH+]1 ZINC000035425728 291271094 /nfs/dbraw/zinc/27/10/94/291271094.db2.gz WTXSXJRZBCUAHT-NRFANRHFSA-N 2 2 423.480 4.203 40 0 biogenic,in-vitro HIABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2ccc(N3CCCC3=O)cc2)s1 ZINC000019217151 558850664 /nfs/dbraw/zinc/85/06/64/558850664.db2.gz QDCCSWNWLLGDMK-UHFFFAOYSA-N 2 2 408.571 4.472 40 0 HIABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2ccc(N3CCCC3=O)cc2)s1 ZINC000019217151 558850665 /nfs/dbraw/zinc/85/06/65/558850665.db2.gz QDCCSWNWLLGDMK-UHFFFAOYSA-N 2 2 408.571 4.472 40 0 HIABLP C[C@@]12C[C@@H](CC(C)(C)C1)[N@H+](Cc1c(O)c(C[NH+]3CCc4ccccc4C3)coc1=O)C2 ZINC000100796370 560726575 /nfs/dbraw/zinc/72/65/75/560726575.db2.gz XXDKRXKNQDZGPO-QFQXNSOFSA-N 2 2 422.569 4.304 40 0 HIABLP C[C@@]12C[C@@H](CC(C)(C)C1)[N@@H+](Cc1c(O)c(C[NH+]3CCc4ccccc4C3)coc1=O)C2 ZINC000100796370 560726577 /nfs/dbraw/zinc/72/65/77/560726577.db2.gz XXDKRXKNQDZGPO-QFQXNSOFSA-N 2 2 422.569 4.304 40 0 HIABLP C[C@@]12C[C@@H](CC(C)(C)C1)[NH+](Cc1c(O)c(C[N@@H+]3CCc4ccccc4C3)coc1=O)C2 ZINC000100796370 560726578 /nfs/dbraw/zinc/72/65/78/560726578.db2.gz XXDKRXKNQDZGPO-QFQXNSOFSA-N 2 2 422.569 4.304 40 0 HIABLP C[C@@]12C[C@@H](CC(C)(C)C1)[NH+](Cc1c(O)c(C[N@H+]3CCc4ccccc4C3)coc1=O)C2 ZINC000100796370 560726580 /nfs/dbraw/zinc/72/65/80/560726580.db2.gz XXDKRXKNQDZGPO-QFQXNSOFSA-N 2 2 422.569 4.304 40 0 HIABLP C[NH+](C)CCCNc1nc(Nc2cc(Cl)ccc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000328973727 568970720 /nfs/dbraw/zinc/97/07/20/568970720.db2.gz FDFRQJLCIKOKFO-UHFFFAOYSA-N 2 2 416.356 4.401 40 0 HIABLP C[NH+](C)CCCNc1nc(Nc2ccccc2C(F)(F)F)cc(-c2ccccc2)[nH+]1 ZINC000329039158 568974218 /nfs/dbraw/zinc/97/42/18/568974218.db2.gz RWMHSGXLQLJWMA-UHFFFAOYSA-N 2 2 415.463 4.113 40 0 HIABLP COc1ccccc1C[N@H+](CCCn1cc[nH+]c1)Cc1cc2c(cc1Cl)OCO2 ZINC000043277810 524441368 /nfs/dbraw/zinc/44/13/68/524441368.db2.gz YBBQVMAYWHSFSO-UHFFFAOYSA-N 2 2 413.905 4.366 40 0 HIABLP COc1ccccc1C[N@@H+](CCCn1cc[nH+]c1)Cc1cc2c(cc1Cl)OCO2 ZINC000043277810 524441377 /nfs/dbraw/zinc/44/13/77/524441377.db2.gz YBBQVMAYWHSFSO-UHFFFAOYSA-N 2 2 413.905 4.366 40 0 HIABLP CNc1cc(CC2CC[NH+](Cc3cccc(-n4nc(C)cc4C)c3)CC2)[nH+]c(C)n1 ZINC000019758902 558275430 /nfs/dbraw/zinc/27/54/30/558275430.db2.gz FCXGDBMJYMZMHU-UHFFFAOYSA-N 2 2 404.562 4.084 40 0 HIABLP O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(C[N@@H+]2CCc3ccccc3C2)cc1 ZINC000020108245 558334250 /nfs/dbraw/zinc/33/42/50/558334250.db2.gz FVFQXIKQZLPCTP-UHFFFAOYSA-N 2 2 422.532 4.361 40 0 HIABLP O=C(NCc1ccc(-n2cc[nH+]c2)cc1)c1ccc(C[N@H+]2CCc3ccccc3C2)cc1 ZINC000020108245 558334251 /nfs/dbraw/zinc/33/42/51/558334251.db2.gz FVFQXIKQZLPCTP-UHFFFAOYSA-N 2 2 422.532 4.361 40 0 HIABLP CC1CC[NH+](Cc2ccc(C(=O)N3CC[NH+](C/C=C/c4ccccc4)CC3)cc2)CC1 ZINC000030944714 558746183 /nfs/dbraw/zinc/74/61/83/558746183.db2.gz DGKFBKMDABKKPW-VMPITWQZSA-N 2 2 417.597 4.390 40 0 HIABLP CC1(C)CC([N@H+](Cc2ccncc2)Cc2coc3ccccc3c2=O)CC(C)(C)[NH2+]1 ZINC000036740557 558801830 /nfs/dbraw/zinc/80/18/30/558801830.db2.gz YELUUKJJKQGABX-UHFFFAOYSA-N 2 2 405.542 4.499 40 0 HIABLP CC1(C)CC([N@@H+](Cc2ccncc2)Cc2coc3ccccc3c2=O)CC(C)(C)[NH2+]1 ZINC000036740557 558801832 /nfs/dbraw/zinc/80/18/32/558801832.db2.gz YELUUKJJKQGABX-UHFFFAOYSA-N 2 2 405.542 4.499 40 0 HIABLP CCn1c2ccc(NC(=O)C3CC[NH+](CCc4ccccn4)CC3)cc2[nH+]c1C(C)C ZINC000019524245 558905558 /nfs/dbraw/zinc/90/55/58/558905558.db2.gz LKOALIJLQVNWSI-UHFFFAOYSA-N 2 2 419.573 4.468 40 0 HIABLP CC[C@@H](C(=O)N1CCC(c2ccc(Nc3cccc(C)[nH+]3)cn2)CC1)[NH+]1CCCC1 ZINC000072374353 558961926 /nfs/dbraw/zinc/96/19/26/558961926.db2.gz QXZKMUCJUCUBQP-QFIPXVFZSA-N 2 2 407.562 4.109 40 0 HIABLP Cc1cccc(Nc2cc(C)[nH+]c(C3CC[NH+](CC(=O)N4CCCCC4)CC3)c2)[nH+]1 ZINC000257220731 568782083 /nfs/dbraw/zinc/78/20/83/568782083.db2.gz DLXPEMRNKGXWES-UHFFFAOYSA-N 3 2 407.562 4.029 40 0 HIABLP COc1ccc(CN(C(=O)[C@H](C)n2c(C)[nH+]c3ccccc32)C2CC[NH+](C)CC2)cc1 ZINC000019286639 558860584 /nfs/dbraw/zinc/86/05/84/558860584.db2.gz FQVHERRCAXZDFI-SFHVURJKSA-N 2 2 420.557 4.037 40 0 HIABLP COc1ccc(C[N@@H+]2Cc3sc(N4CC[NH+](C)CC4)nc3-c3ccccc3C2)cc1 ZINC000306130912 568893400 /nfs/dbraw/zinc/89/34/00/568893400.db2.gz JSJTXKLNABKHEB-UHFFFAOYSA-N 2 2 420.582 4.086 40 0 HIABLP COc1ccc(C[N@H+]2Cc3sc(N4CC[NH+](C)CC4)nc3-c3ccccc3C2)cc1 ZINC000306130912 568893401 /nfs/dbraw/zinc/89/34/01/568893401.db2.gz JSJTXKLNABKHEB-UHFFFAOYSA-N 2 2 420.582 4.086 40 0 HIABLP Cc1ccc(C[N@H+]2CCN(C)[C@H](c3[nH+]cn4cc(-c5cccnc5)ccc34)C2)s1 ZINC000306134357 568896302 /nfs/dbraw/zinc/89/63/02/568896302.db2.gz NKTSNOOEQYKYLU-QFIPXVFZSA-N 2 2 403.555 4.255 40 0 HIABLP Cc1ccc(C[N@@H+]2CCN(C)[C@H](c3[nH+]cn4cc(-c5cccnc5)ccc34)C2)s1 ZINC000306134357 568896305 /nfs/dbraw/zinc/89/63/05/568896305.db2.gz NKTSNOOEQYKYLU-QFIPXVFZSA-N 2 2 403.555 4.255 40 0 HIABLP OC1(c2csc(C[N@@H+]3CCc4ccccc4C3)n2)CC[NH+](Cc2ccccc2)CC1 ZINC000225473410 291270702 /nfs/dbraw/zinc/27/07/02/291270702.db2.gz IJWOQQCQTOXIJG-UHFFFAOYSA-N 2 2 419.594 4.185 40 0 biogenic,in-vitro HIABLP OC1(c2csc(C[N@H+]3CCc4ccccc4C3)n2)CC[NH+](Cc2ccccc2)CC1 ZINC000225473410 291270705 /nfs/dbraw/zinc/27/07/05/291270705.db2.gz IJWOQQCQTOXIJG-UHFFFAOYSA-N 2 2 419.594 4.185 40 0 biogenic,in-vitro HIABLP COc1ccc(C[N@H+](CC2=Cc3ccc(OC)cc3OC2)C2CC[NH+](C)CC2)cc1 ZINC000036751972 558802685 /nfs/dbraw/zinc/80/26/85/558802685.db2.gz ZDEWZYWKUGNCCQ-UHFFFAOYSA-N 2 2 408.542 4.076 40 0 HIABLP COc1ccc(C[N@@H+](CC2=Cc3ccc(OC)cc3OC2)C2CC[NH+](C)CC2)cc1 ZINC000036751972 558802688 /nfs/dbraw/zinc/80/26/88/558802688.db2.gz ZDEWZYWKUGNCCQ-UHFFFAOYSA-N 2 2 408.542 4.076 40 0 HIABLP O=C1CCCN1c1ccc(C[N@H+]2CCC[C@H](Cc3[nH]c4ccc(F)cc4[nH+]3)C2)cc1 ZINC000019715956 558977290 /nfs/dbraw/zinc/97/72/90/558977290.db2.gz HJEBVBQVGJBECP-GOSISDBHSA-N 2 2 406.505 4.284 40 0 HIABLP O=C1CCCN1c1ccc(C[N@@H+]2CCC[C@H](Cc3[nH]c4ccc(F)cc4[nH+]3)C2)cc1 ZINC000019715956 558977292 /nfs/dbraw/zinc/97/72/92/558977292.db2.gz HJEBVBQVGJBECP-GOSISDBHSA-N 2 2 406.505 4.284 40 0 HIABLP COc1ccc(C[N@@H+]2CCC[C@]3(C[NH+](Cc4ccccc4)CC34C[NH+](C)C4)CC2)cc1 ZINC000306130151 568892463 /nfs/dbraw/zinc/89/24/63/568892463.db2.gz IXPRRPJJIFOPOB-AREMUKBSSA-N 3 2 419.613 4.115 40 0 HIABLP COc1ccc(C[N@H+]2CCC[C@]3(C[NH+](Cc4ccccc4)CC34C[NH+](C)C4)CC2)cc1 ZINC000306130151 568892466 /nfs/dbraw/zinc/89/24/66/568892466.db2.gz IXPRRPJJIFOPOB-AREMUKBSSA-N 3 2 419.613 4.115 40 0 HIABLP COc1ccc(C[NH+]2CCC[C@]3(C[N@H+](Cc4ccccc4)CC34C[NH+](C)C4)CC2)cc1 ZINC000306130151 568892469 /nfs/dbraw/zinc/89/24/69/568892469.db2.gz IXPRRPJJIFOPOB-AREMUKBSSA-N 3 2 419.613 4.115 40 0 HIABLP COc1ccc(C[NH+]2CCC[C@]3(C[N@@H+](Cc4ccccc4)CC34C[NH+](C)C4)CC2)cc1 ZINC000306130151 568892470 /nfs/dbraw/zinc/89/24/70/568892470.db2.gz IXPRRPJJIFOPOB-AREMUKBSSA-N 3 2 419.613 4.115 40 0 HIABLP C[NH+](C)CCCNc1nc(Nc2ccc(Cl)cc2Cl)cc(-c2ccccc2)[nH+]1 ZINC000328993092 568971656 /nfs/dbraw/zinc/97/16/56/568971656.db2.gz IYNBJTQOZALAIO-UHFFFAOYSA-N 2 2 416.356 4.401 40 0 HIABLP COc1ccc2c(c1)C=C(C[N@H+](CCCn1cc[nH+]c1)Cc1ccccc1F)CO2 ZINC000043277846 525511052 /nfs/dbraw/zinc/51/10/52/525511052.db2.gz KWHUTXRYGNURCU-UHFFFAOYSA-N 2 2 407.489 4.399 40 0 HIABLP COc1ccc2c(c1)C=C(C[N@@H+](CCCn1cc[nH+]c1)Cc1ccccc1F)CO2 ZINC000043277846 525511060 /nfs/dbraw/zinc/51/10/60/525511060.db2.gz KWHUTXRYGNURCU-UHFFFAOYSA-N 2 2 407.489 4.399 40 0 HIABLP CCOc1cc(C[NH2+]CCC[NH+]2CCOCC2)ccc1OCc1ccc(Cl)cc1 ZINC000008254522 557778509 /nfs/dbraw/zinc/77/85/09/557778509.db2.gz LEOQCZNEJWUDMK-UHFFFAOYSA-N 2 2 418.965 4.130 40 0 HIABLP CNc1cc([C@H]2CCC[NH2+]C2)nc(C[N@H+](C)Cc2ccc(-c3ccccc3)cc2)n1 ZINC000019709977 558971842 /nfs/dbraw/zinc/97/18/42/558971842.db2.gz UJEFRFXAOVVHBO-QFIPXVFZSA-N 2 2 401.558 4.284 40 0 HIABLP CNc1cc([C@H]2CCC[NH2+]C2)nc(C[N@@H+](C)Cc2ccc(-c3ccccc3)cc2)n1 ZINC000019709977 558971844 /nfs/dbraw/zinc/97/18/44/558971844.db2.gz UJEFRFXAOVVHBO-QFIPXVFZSA-N 2 2 401.558 4.284 40 0 HIABLP C[NH+](C)CCCNc1nc(Nc2ccc(Cl)c(Cl)c2)cc(-c2ccccc2)[nH+]1 ZINC000329018905 568972753 /nfs/dbraw/zinc/97/27/53/568972753.db2.gz NTMVWGCMZIZBAG-UHFFFAOYSA-N 2 2 416.356 4.401 40 0 HIABLP CNc1nc([C@@H]2CCC[NH2+]2)nc2c1CC[N@H+](Cc1ccc(-c3cccc(F)c3)cc1)C2 ZINC000019707454 569428862 /nfs/dbraw/zinc/42/88/62/569428862.db2.gz ILZIYAOTVKYNEL-QFIPXVFZSA-N 2 2 417.532 4.307 40 0 HIABLP CNc1nc([C@@H]2CCC[NH2+]2)nc2c1CC[N@@H+](Cc1ccc(-c3cccc(F)c3)cc1)C2 ZINC000019707454 569428864 /nfs/dbraw/zinc/42/88/64/569428864.db2.gz ILZIYAOTVKYNEL-QFIPXVFZSA-N 2 2 417.532 4.307 40 0 HIABLP C[NH+]1CCC([N@@H+]2CCC[C@H]2c2nc(-c3ccc(OC4CCCCC4)nc3)no2)CC1 ZINC000035425515 291263806 /nfs/dbraw/zinc/26/38/06/291263806.db2.gz YKECNROBMZZCLZ-FQEVSTJZSA-N 2 2 411.550 4.074 40 0 biogenic,in-vitro HIABLP C[NH+]1CCC([N@H+]2CCC[C@H]2c2nc(-c3ccc(OC4CCCCC4)nc3)no2)CC1 ZINC000035425515 291263807 /nfs/dbraw/zinc/26/38/07/291263807.db2.gz YKECNROBMZZCLZ-FQEVSTJZSA-N 2 2 411.550 4.074 40 0 biogenic,in-vitro HIABLP Cc1ccc(C[N@H+](CCCn2cc[nH+]c2)Cc2cnc(N3CCCCC3)nc2)s1 ZINC000043277883 524406741 /nfs/dbraw/zinc/40/67/41/524406741.db2.gz LSLBWCNCDTWBHG-UHFFFAOYSA-N 2 2 410.591 4.126 40 0 HIABLP Cc1ccc(C[N@@H+](CCCn2cc[nH+]c2)Cc2cnc(N3CCCCC3)nc2)s1 ZINC000043277883 524406748 /nfs/dbraw/zinc/40/67/48/524406748.db2.gz LSLBWCNCDTWBHG-UHFFFAOYSA-N 2 2 410.591 4.126 40 0 HIABLP CCCc1[nH+]c2ccccc2n1[C@@H](C)C(=O)Nc1ccnn1C1CC[NH+](CC)CC1 ZINC000019525500 558906676 /nfs/dbraw/zinc/90/66/76/558906676.db2.gz BHEAYFYTQBZZMW-KRWDZBQOSA-N 2 2 408.550 4.042 40 0 HIABLP CCc1[nH+]ccn1CCC(=O)N1CCC[C@H](c2ccc(Nc3cccc(C)[nH+]3)cn2)C1 ZINC000072353342 558950145 /nfs/dbraw/zinc/95/01/45/558950145.db2.gz SMAXSOPINDPAOV-IBGZPJMESA-N 2 2 418.545 4.084 40 0 HIABLP C[N@@H+]1CC[C@H](c2c3ccccc3sc2C(=O)N2CCCN(c3cccc[nH+]3)CC2)C1 ZINC000257222845 568782729 /nfs/dbraw/zinc/78/27/29/568782729.db2.gz DUWJRYCANXSYIO-SFHVURJKSA-N 2 2 420.582 4.068 40 0 HIABLP C[N@H+]1CC[C@H](c2c3ccccc3sc2C(=O)N2CCCN(c3cccc[nH+]3)CC2)C1 ZINC000257222845 568782731 /nfs/dbraw/zinc/78/27/31/568782731.db2.gz DUWJRYCANXSYIO-SFHVURJKSA-N 2 2 420.582 4.068 40 0 HIABLP CC[C@@H]([NH2+]CCC[NH+](C)C)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1 ZINC000026522291 558662102 /nfs/dbraw/zinc/66/21/02/558662102.db2.gz VQTVKAGNCMNFBX-HXUWFJFHSA-N 2 2 412.965 4.091 40 0 HIABLP Cc1cc(-c2snnc2[C@@H]2CCC[N@@H+](CC(C)(C)C[NH+]3CCC(C)CC3)C2)on1 ZINC000019120722 558843038 /nfs/dbraw/zinc/84/30/38/558843038.db2.gz JKIUFHSPEZEYNR-GOSISDBHSA-N 2 2 417.623 4.439 40 0 HIABLP Cc1cc(-c2snnc2[C@@H]2CCC[N@H+](CC(C)(C)C[NH+]3CCC(C)CC3)C2)on1 ZINC000019120722 558843039 /nfs/dbraw/zinc/84/30/39/558843039.db2.gz JKIUFHSPEZEYNR-GOSISDBHSA-N 2 2 417.623 4.439 40 0 HIABLP CC1(C)CC([N@H+](Cc2ccncc2)Cc2cnc(N3CCCCC3)nc2)CC(C)(C)[NH2+]1 ZINC000057810698 558890700 /nfs/dbraw/zinc/89/07/00/558890700.db2.gz NDZRVHNTNHLPHJ-UHFFFAOYSA-N 2 2 422.621 4.173 40 0 HIABLP CC1(C)CC([N@@H+](Cc2ccncc2)Cc2cnc(N3CCCCC3)nc2)CC(C)(C)[NH2+]1 ZINC000057810698 558890702 /nfs/dbraw/zinc/89/07/02/558890702.db2.gz NDZRVHNTNHLPHJ-UHFFFAOYSA-N 2 2 422.621 4.173 40 0 HIABLP CCSc1ncc(C[N@@H+]2Cc3cc(C)ccc3OC3(CC[NH+](CC)CC3)C2)cn1 ZINC000019527065 558908106 /nfs/dbraw/zinc/90/81/06/558908106.db2.gz KFCPYBWHUBSSMK-UHFFFAOYSA-N 2 2 412.603 4.146 40 0 HIABLP CCSc1ncc(C[N@H+]2Cc3cc(C)ccc3OC3(CC[NH+](CC)CC3)C2)cn1 ZINC000019527065 558908109 /nfs/dbraw/zinc/90/81/09/558908109.db2.gz KFCPYBWHUBSSMK-UHFFFAOYSA-N 2 2 412.603 4.146 40 0 HIABLP