smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1cc(C[N@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)C[NH+](C)C)c4=O)C2)c2ccccc21 ZINC000003841946 291332455 /nfs/dbraw/zinc/33/24/55/291332455.db2.gz PVENJHYCYOOJPY-ZWKOTPCHSA-N 2 1 433.556 2.459 40 0 biogenic,in-vitro IEABMP Cn1cc(C[N@@H+]2C[C@H]3C[C@H](Cn4c3ccc(NC(=O)C[NH+](C)C)c4=O)C2)c2ccccc21 ZINC000003841946 291332459 /nfs/dbraw/zinc/33/24/59/291332459.db2.gz PVENJHYCYOOJPY-ZWKOTPCHSA-N 2 1 433.556 2.459 40 0 biogenic,in-vitro IEABMP C[N@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCOCC2)no1)Cc1ccccc1 ZINC000008623533 291332790 /nfs/dbraw/zinc/33/27/90/291332790.db2.gz XDINFZVHTBKDEJ-SFTDATJTSA-N 2 1 426.561 2.324 40 0 biogenic,in-vitro IEABMP C[N@@H+](Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCOCC2)no1)Cc1ccccc1 ZINC000008623533 291332791 /nfs/dbraw/zinc/33/27/91/291332791.db2.gz XDINFZVHTBKDEJ-SFTDATJTSA-N 2 1 426.561 2.324 40 0 biogenic,in-vitro IEABMP Cc1cc(-c2cnc(N3CC[NH+](C)CC3)nc2[C@@H]2CCCN(c3cc(C)[nH+]c(N)n3)C2)on1 ZINC000012184481 556402710 /nfs/dbraw/zinc/40/27/10/556402710.db2.gz OXPJPMSMERSAOG-QGZVFWFLSA-N 2 1 449.563 2.256 40 0 IEABMP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@@H]1CCC[N@@H+](C[C@@H]2CCOC2)C1 ZINC000019699638 569230758 /nfs/dbraw/zinc/23/07/58/569230758.db2.gz HWAOFJKEYSRTGL-FCHUYYIVSA-N 2 1 440.588 2.321 40 0 IEABMP CC(C)(CO)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@@H+]1C[C@@H](O)[C@@H]([NH3+])CSc1ccccc1 ZINC000022048461 519278498 /nfs/dbraw/zinc/27/84/98/519278498.db2.gz RPJUAXSSRMFQEF-XRYRHKQGSA-N 2 1 449.661 2.235 40 0 in-vitro IEABMP CC(C)(CO)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2C[N@H+]1C[C@@H](O)[C@@H]([NH3+])CSc1ccccc1 ZINC000022048461 519278502 /nfs/dbraw/zinc/27/85/02/519278502.db2.gz RPJUAXSSRMFQEF-XRYRHKQGSA-N 2 1 449.661 2.235 40 0 in-vitro IEABMP CC[NH+](CC)CCNC(=O)c1ccc2nnc([C@@H]3C[N@@H+](CC4CC4)CCN3C(C)C)n2c1 ZINC000096156815 557182160 /nfs/dbraw/zinc/18/21/60/557182160.db2.gz ZENOYESINZJDFU-NRFANRHFSA-N 2 1 441.624 2.278 40 0 IEABMP CC(C)(C)[NH+]1CCC(O)(C[N@H+]2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)CC1 ZINC000585287565 557227560 /nfs/dbraw/zinc/22/75/60/557227560.db2.gz OOVZEKGNKVOCKE-UGKGYDQZSA-N 2 1 444.975 2.281 40 0 IEABMP COc1cc(C[N@@H+]2CC[C@@](O)(CN3CCC(F)(F)CC3)C2)ccc1OCC[NH+](C)C ZINC000585270616 568617181 /nfs/dbraw/zinc/61/71/81/568617181.db2.gz AFPDRQZLMKRWLM-OAQYLSRUSA-N 2 1 427.536 2.304 40 0 IEABMP COc1cc(C[N@H+]2CC[C@@](O)(CN3CCC(F)(F)CC3)C2)ccc1OCC[NH+](C)C ZINC000585270616 568617184 /nfs/dbraw/zinc/61/71/84/568617184.db2.gz AFPDRQZLMKRWLM-OAQYLSRUSA-N 2 1 427.536 2.304 40 0 IEABMP COc1cc(C[N@@H+]2CCC[C@]2(C)C(=O)NCCO)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585273454 557215855 /nfs/dbraw/zinc/21/58/55/557215855.db2.gz OKWRUBIBRIKSJE-XMMPIXPASA-N 2 1 433.593 2.269 40 0 IEABMP COc1cc(C[N@H+]2CCC[C@]2(C)C(=O)NCCO)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585273454 557215857 /nfs/dbraw/zinc/21/58/57/557215857.db2.gz OKWRUBIBRIKSJE-XMMPIXPASA-N 2 1 433.593 2.269 40 0 IEABMP CN1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(C[N@H+](C)Cc3ccccc3)on2)CC1 ZINC000015673536 560230615 /nfs/dbraw/zinc/23/06/15/560230615.db2.gz WKNWGIWLIGJVJI-VXKWHMMOSA-N 2 1 439.604 2.239 40 0 biogenic,in-vitro IEABMP CN1CCN(C(=O)C[C@@H]2CC[NH2+]C[C@@H]2Cc2cc(C[N@@H+](C)Cc3ccccc3)on2)CC1 ZINC000015673536 560230617 /nfs/dbraw/zinc/23/06/17/560230617.db2.gz WKNWGIWLIGJVJI-VXKWHMMOSA-N 2 1 439.604 2.239 40 0 biogenic,in-vitro IEABMP Cc1cc(C)nc(Nc2cc(C)nc([C@@H]3CN(C(=O)CC[NH+]4CCOCC4)CCO3)c2)n1 ZINC000257202821 568666393 /nfs/dbraw/zinc/66/63/93/568666393.db2.gz ANOPDCSWXGAIIR-NRFANRHFSA-N 2 1 440.548 2.163 40 0 IEABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccccn3)CC1)CC[N@@H+](Cc1cccnc1)C2 ZINC000306139135 568771078 /nfs/dbraw/zinc/77/10/78/568771078.db2.gz SQCHLVURWPPYHV-UHFFFAOYSA-N 2 1 442.567 2.430 40 0 IEABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3ccccn3)CC1)CC[N@H+](Cc1cccnc1)C2 ZINC000306139135 568771080 /nfs/dbraw/zinc/77/10/80/568771080.db2.gz SQCHLVURWPPYHV-UHFFFAOYSA-N 2 1 442.567 2.430 40 0 IEABMP CC(=O)N1CCC([N@@H+]2CCC[C@H]2c2nc(-c3ccc(N4CCN(C)CC4)nc3)no2)CC1 ZINC000049155090 291330246 /nfs/dbraw/zinc/33/02/46/291330246.db2.gz VSHQJGMKHYHWFU-FQEVSTJZSA-N 2 1 439.564 2.031 40 0 biogenic,in-vitro IEABMP CC(=O)N1CCC([N@H+]2CCC[C@H]2c2nc(-c3ccc(N4CC[NH+](C)CC4)nc3)no2)CC1 ZINC000049155090 291330251 /nfs/dbraw/zinc/33/02/51/291330251.db2.gz VSHQJGMKHYHWFU-FQEVSTJZSA-N 2 1 439.564 2.031 40 0 biogenic,in-vitro IEABMP C[N@H+]1CCC[C@H](C(=O)NC[C@]2(c3ccccc3)CC[C@H](O)[C@@H]([NH+]3CCOCC3)CC2)C1 ZINC000257261340 556712677 /nfs/dbraw/zinc/71/26/77/556712677.db2.gz LGXBOONGAKKKOO-ALJFMCDRSA-N 2 1 429.605 2.018 40 0 IEABMP CC(C)N1CC[N@@H+](CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCC[NH+]3CCCC3)cn21 ZINC000096156791 557181851 /nfs/dbraw/zinc/18/18/51/557181851.db2.gz VYCOPWQFGWCVQH-OAQYLSRUSA-N 2 1 439.608 2.032 40 0 IEABMP C[N@@H+](Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@]1(O)CCN(c2ncccn2)C1 ZINC000585271438 557214513 /nfs/dbraw/zinc/21/45/13/557214513.db2.gz FRHWUGMGTFGKQZ-XMMPIXPASA-N 2 1 425.577 2.415 40 0 IEABMP C[NH+]1CCN(C(=O)C[C@]2(COc3ccc(F)cc3)CN(Cc3cccnc3)CCO2)CC1 ZINC000257256815 568691876 /nfs/dbraw/zinc/69/18/76/568691876.db2.gz KNAGDWNKQRWZBH-XMMPIXPASA-N 2 1 442.535 2.035 40 0 IEABMP C[NH+](C)CCNC(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[N@H+](C)Cc2ccccc2)on1 ZINC000008623781 291332489 /nfs/dbraw/zinc/33/24/89/291332489.db2.gz LJAZIMMVDGXXPD-SFTDATJTSA-N 3 1 427.593 2.143 40 0 biogenic,in-vitro IEABMP C[NH+](C)CCNC(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(C[N@@H+](C)Cc2ccccc2)on1 ZINC000008623781 291332493 /nfs/dbraw/zinc/33/24/93/291332493.db2.gz LJAZIMMVDGXXPD-SFTDATJTSA-N 3 1 427.593 2.143 40 0 biogenic,in-vitro IEABMP CC(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@@H]2NC(=O)C[NH3+] ZINC000019449790 556760657 /nfs/dbraw/zinc/76/06/57/556760657.db2.gz GFBYBDVHHHAIFG-GVUKDKGQSA-N 2 1 434.584 2.392 40 0 IEABMP COc1cc(C[N@@H+]2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)ccc1OCCC[NH+](C)C ZINC000585274320 557218549 /nfs/dbraw/zinc/21/85/49/557218549.db2.gz VGOOZTCFXPUHST-OALUTQOASA-N 2 1 427.536 2.302 40 0 IEABMP COc1cc(C[N@H+]2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)ccc1OCCC[NH+](C)C ZINC000585274320 557218551 /nfs/dbraw/zinc/21/85/51/557218551.db2.gz VGOOZTCFXPUHST-OALUTQOASA-N 2 1 427.536 2.302 40 0 IEABMP COc1cc(C[N@H+]2CC[C@](O)(CN3CCOCC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585274396 568618724 /nfs/dbraw/zinc/61/87/24/568618724.db2.gz VXNKBTSTBHRYFE-VWLOTQADSA-N 2 1 447.620 2.075 40 0 IEABMP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@@H]1CCC[N@@H+](C[C@H]2CCOC2)C1 ZINC000257240973 568684074 /nfs/dbraw/zinc/68/40/74/568684074.db2.gz HWAOFJKEYSRTGL-FGZHOGPDSA-N 2 1 440.588 2.116 40 0 IEABMP C[NH+]1CCN(C(=O)C[C@@]2(COc3ccc(F)cc3)CN(Cc3cccnc3)CCO2)CC1 ZINC000257256814 568691894 /nfs/dbraw/zinc/69/18/94/568691894.db2.gz KNAGDWNKQRWZBH-DEOSSOPVSA-N 2 1 442.535 2.035 40 0 IEABMP C[N@@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)C[NH3+] ZINC000257273647 568699224 /nfs/dbraw/zinc/69/92/24/568699224.db2.gz NHOMBPGSJSAPIL-QCFAMHMHSA-N 2 1 437.462 2.162 40 0 IEABMP CC(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@@H]2NC(=O)C[NH3+] ZINC000247977352 569206674 /nfs/dbraw/zinc/20/66/74/569206674.db2.gz GFBYBDVHHHAIFG-LLZJGCNPSA-N 2 1 434.584 2.392 40 0 IEABMP O=C(NC[C@H]1C[C@@H]2CCN1C[C@@H]2C[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1)c1ccccc1 ZINC000067870817 291337983 /nfs/dbraw/zinc/33/79/83/291337983.db2.gz XDYXBHOWEUHZGF-SMQFJCFBSA-N 2 1 446.595 2.408 40 0 biogenic,in-vitro IEABMP CC[NH+](CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@@H+](Cc3ccncc3)C[C@H]2C1=O ZINC000012231888 520665892 /nfs/dbraw/zinc/66/58/92/520665892.db2.gz MRXZSRRCWJWLDD-OFVILXPXSA-N 2 1 435.572 2.391 40 0 IEABMP COc1cc(C[N@@H+](C)C[C@@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCC[NH+](C)C ZINC000257328417 556705515 /nfs/dbraw/zinc/70/55/15/556705515.db2.gz XFOGLKVHBTYTOW-DEOSSOPVSA-N 2 1 443.592 2.197 40 0 IEABMP CNc1nc([C@H]2CCC[NH2+]C2)nc2c1CCN(C(=O)C[N@H+](C)Cc1ccc(OC)cc1)C2 ZINC000019708825 556870323 /nfs/dbraw/zinc/87/03/23/556870323.db2.gz OHMAHUGJCLEESG-SFHVURJKSA-N 2 1 438.576 2.011 40 0 IEABMP CNc1nc([C@H]2CCC[NH2+]C2)nc2c1CCN(C(=O)C[N@@H+](C)Cc1ccc(OC)cc1)C2 ZINC000019708825 556870324 /nfs/dbraw/zinc/87/03/24/556870324.db2.gz OHMAHUGJCLEESG-SFHVURJKSA-N 2 1 438.576 2.011 40 0 IEABMP COc1cc(C[N@@H+](C)C[C@@]2(O)CCCN(c3ncccn3)C2)ccc1OCCC[NH+](C)C ZINC000585274350 568618101 /nfs/dbraw/zinc/61/81/01/568618101.db2.gz VIPAUSLOALSSEQ-DEOSSOPVSA-N 2 1 443.592 2.279 40 0 IEABMP COc1ccc(C[N@@H+](C)[C@H]2CN(Cc3ccc(OCC[NH+](C)C)c(OC)c3)C[C@@H]2O)cc1 ZINC000585274434 568618452 /nfs/dbraw/zinc/61/84/52/568618452.db2.gz WOUKZBWGRPNMTB-GOTSBHOMSA-N 2 1 443.588 2.321 40 0 IEABMP O=C(CC[NH+]1CCOCC1)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCCC2)CC1 ZINC000257288187 568705994 /nfs/dbraw/zinc/70/59/94/568705994.db2.gz PTGLAOUOJVLTEU-LSQMVHIFSA-N 2 1 429.605 2.162 40 0 IEABMP COc1cc(C[N@@H+](C)C[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCC[NH+](C)C ZINC000257328418 556705660 /nfs/dbraw/zinc/70/56/60/556705660.db2.gz XFOGLKVHBTYTOW-XMMPIXPASA-N 2 1 443.592 2.197 40 0 IEABMP C[NH+](C)CCCNC(=O)[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1 ZINC000019582354 556820169 /nfs/dbraw/zinc/82/01/69/556820169.db2.gz VAPSEWWPWMQHJV-VXKWHMMOSA-N 2 1 436.604 2.360 40 0 IEABMP CNc1nc(C2CC[NH2+]CC2)nc2c1CCN(C(=O)C[N@H+](C)Cc1ccc(OC)cc1)C2 ZINC000019710916 556874994 /nfs/dbraw/zinc/87/49/94/556874994.db2.gz OORLTPICOVYOIL-UHFFFAOYSA-N 2 1 438.576 2.011 40 0 IEABMP CNc1nc(C2CC[NH2+]CC2)nc2c1CCN(C(=O)C[N@@H+](C)Cc1ccc(OC)cc1)C2 ZINC000019710916 556874999 /nfs/dbraw/zinc/87/49/99/556874999.db2.gz OORLTPICOVYOIL-UHFFFAOYSA-N 2 1 438.576 2.011 40 0 IEABMP COCc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CC[NH+](Cc3ccccc3)CC2)no1 ZINC000015673402 560230625 /nfs/dbraw/zinc/23/06/25/560230625.db2.gz YKUSZIZIZDSLJD-SFTDATJTSA-N 2 1 426.561 2.324 40 0 biogenic,in-vitro IEABMP C[N@@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)C[NH+]1CCCC1 ZINC000585262270 568616426 /nfs/dbraw/zinc/61/64/26/568616426.db2.gz NLDZGQKKRMSZLN-SDZTWWDVSA-N 2 1 441.547 2.419 40 0 IEABMP Cn1cc(C[NH+]2CCC3(Cc4nc5c(c(=O)n4C3)C[N@@H+](Cc3ccccc3)CC5)CC2)cn1 ZINC000306135604 568769202 /nfs/dbraw/zinc/76/92/02/568769202.db2.gz OVRALWHEEGJTMD-UHFFFAOYSA-N 2 1 444.583 2.374 40 0 IEABMP CC(C)N1CC[N@@H+](CC2CC2)C[C@H]1c1nnc2ccc(C(=O)NCC[NH+]3CCCC3)cn21 ZINC000306141498 568772226 /nfs/dbraw/zinc/77/22/26/568772226.db2.gz VYCOPWQFGWCVQH-NRFANRHFSA-N 2 1 439.608 2.032 40 0 IEABMP C[NH+]1CCN(c2nccc(C[N@@H+]3C[C@@H]4CCC[C@@](O)(c5ccc(F)cc5)[C@H]4C3)n2)CC1 ZINC000248150806 569207284 /nfs/dbraw/zinc/20/72/84/569207284.db2.gz UCOUXTFXVNJXJE-JKFKMHIGSA-N 2 1 425.552 2.487 40 0 IEABMP C[NH+]1CCN(c2nccc(C[N@H+]3C[C@@H]4CCC[C@@](O)(c5ccc(F)cc5)[C@H]4C3)n2)CC1 ZINC000248150806 569207285 /nfs/dbraw/zinc/20/72/85/569207285.db2.gz UCOUXTFXVNJXJE-JKFKMHIGSA-N 2 1 425.552 2.487 40 0 IEABMP O=C(NC[C@H]1CCC[NH2+]C1)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@]12CCc1ccccc1C(=O)N2 ZINC000072334411 556907195 /nfs/dbraw/zinc/90/71/95/556907195.db2.gz JHTWEIXKVHWHKG-RCSBWOJUSA-N 2 1 446.595 2.349 40 0 IEABMP C[NH+]1CCN(c2ccc3c(c2)onc3-c2ncc(C(=O)N3CCC[N@H+](C)CC3)s2)CC1 ZINC000096154596 557178580 /nfs/dbraw/zinc/17/85/80/557178580.db2.gz NKBXJLWAWOGPNL-UHFFFAOYSA-N 2 1 440.573 2.481 40 0 IEABMP C[NH+]1CCN(c2ccc3c(c2)onc3-c2ncc(C(=O)N3CCC[N@@H+](C)CC3)s2)CC1 ZINC000096154596 557178585 /nfs/dbraw/zinc/17/85/85/557178585.db2.gz NKBXJLWAWOGPNL-UHFFFAOYSA-N 2 1 440.573 2.481 40 0 IEABMP C[NH+](C)CCOc1cccc(C[N@H+]2CC[C@H](O)[C@@](O)(COc3cc(F)cc(F)c3)C2)c1 ZINC000585282133 557221268 /nfs/dbraw/zinc/22/12/68/557221268.db2.gz HNBQZBWXVHPKGR-GOTSBHOMSA-N 2 1 436.499 2.282 40 0 IEABMP [NH3+]C1(C(=O)N[C@H](CCO)c2ccc(Cl)cc2)CCN(c2[nH+]cnc3[nH]ccc32)CC1 ZINC000095585229 563188826 /nfs/dbraw/zinc/18/88/26/563188826.db2.gz JDUBGYFRJFOXQC-QGZVFWFLSA-N 2 1 428.924 2.149 40 0 in-vitro IEABMP C[N@H+]1CCC[C@@H](C(=O)NC[C@]2(c3ccccc3)CC[C@H](O)[C@@H]([NH+]3CCOCC3)CC2)C1 ZINC000257261341 556712627 /nfs/dbraw/zinc/71/26/27/556712627.db2.gz LGXBOONGAKKKOO-KUVYTWDVSA-N 2 1 429.605 2.018 40 0 IEABMP C[NH+]1CCN(C(=O)[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)CC1 ZINC000019589771 556824639 /nfs/dbraw/zinc/82/46/39/556824639.db2.gz KSOKEWYSXLCENQ-VXKWHMMOSA-N 2 1 434.588 2.066 40 0 IEABMP C[NH+]1CCN(C(=O)[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)CC1 ZINC000019589771 556824643 /nfs/dbraw/zinc/82/46/43/556824643.db2.gz KSOKEWYSXLCENQ-VXKWHMMOSA-N 2 1 434.588 2.066 40 0 IEABMP CC(=O)N1CC[N@@H+](Cc2ccc(OCC[NH+](C)C)cc2)C[C@](O)(COc2ccccc2)C1 ZINC000585270821 568616827 /nfs/dbraw/zinc/61/68/27/568616827.db2.gz DFICNJNXGARAMF-RUZDIDTESA-N 2 1 441.572 2.101 40 0 IEABMP CC(=O)N1CC[N@H+](Cc2ccc(OCC[NH+](C)C)cc2)C[C@](O)(COc2ccccc2)C1 ZINC000585270821 568616828 /nfs/dbraw/zinc/61/68/28/568616828.db2.gz DFICNJNXGARAMF-RUZDIDTESA-N 2 1 441.572 2.101 40 0 IEABMP COc1cc(C[N@@H+](C)C[C@]2(O)CCCN(c3ncccn3)C2)ccc1OCCC[NH+](C)C ZINC000585274358 568617899 /nfs/dbraw/zinc/61/78/99/568617899.db2.gz VIPAUSLOALSSEQ-XMMPIXPASA-N 2 1 443.592 2.279 40 0 IEABMP C[NH+]1CCN(c2nccc(C[N@@H+]3C[C@@H]4CCC[C@@](O)(c5ccc(F)cc5)[C@@H]4C3)n2)CC1 ZINC000019590145 569227216 /nfs/dbraw/zinc/22/72/16/569227216.db2.gz UCOUXTFXVNJXJE-KUWBRRTOSA-N 2 1 425.552 2.487 40 0 IEABMP C[NH+]1CCN(c2nccc(C[N@H+]3C[C@@H]4CCC[C@@](O)(c5ccc(F)cc5)[C@@H]4C3)n2)CC1 ZINC000019590145 569227217 /nfs/dbraw/zinc/22/72/17/569227217.db2.gz UCOUXTFXVNJXJE-KUWBRRTOSA-N 2 1 425.552 2.487 40 0 IEABMP CCOC(=O)[C@@H]1C[N@H+](Cc2ccc(C[NH+](C)C)cc2)C[C@]12COc1ccccc1C(=O)N2 ZINC000072334317 556906855 /nfs/dbraw/zinc/90/68/55/556906855.db2.gz FBVMZNZUCCVKCV-OFVILXPXSA-N 2 1 437.540 2.304 40 0 IEABMP CCOC(=O)[C@@H]1C[N@@H+](Cc2ccc(C[NH+](C)C)cc2)C[C@]12COc1ccccc1C(=O)N2 ZINC000072334317 556906858 /nfs/dbraw/zinc/90/68/58/556906858.db2.gz FBVMZNZUCCVKCV-OFVILXPXSA-N 2 1 437.540 2.304 40 0 IEABMP Cn1cc(C[N@@H+]2C[C@@H]3C[NH+](Cc4ccsc4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056188 557167534 /nfs/dbraw/zinc/16/75/34/557167534.db2.gz WOZKRPOHRZQUOJ-GMAHTHKFSA-N 2 1 443.617 2.055 40 0 IEABMP Cn1cc(C[N@H+]2C[C@@H]3C[NH+](Cc4ccsc4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056188 557167538 /nfs/dbraw/zinc/16/75/38/557167538.db2.gz WOZKRPOHRZQUOJ-GMAHTHKFSA-N 2 1 443.617 2.055 40 0 IEABMP Cn1cc(C[NH+]2C[C@@H]3C[N@H+](Cc4ccsc4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056188 557167543 /nfs/dbraw/zinc/16/75/43/557167543.db2.gz WOZKRPOHRZQUOJ-GMAHTHKFSA-N 2 1 443.617 2.055 40 0 IEABMP Cn1cc(C[NH+]2C[C@@H]3C[N@@H+](Cc4ccsc4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056188 557167547 /nfs/dbraw/zinc/16/75/47/557167547.db2.gz WOZKRPOHRZQUOJ-GMAHTHKFSA-N 2 1 443.617 2.055 40 0 IEABMP CC[NH+](CC)CCNC(=O)c1ccc2nnc([C@H]3C[N@@H+](CC4CC4)CCN3C(C)C)n2c1 ZINC000096156816 557182090 /nfs/dbraw/zinc/18/20/90/557182090.db2.gz ZENOYESINZJDFU-OAQYLSRUSA-N 2 1 441.624 2.278 40 0 IEABMP COc1cc(C[N@@H+]2CC[C@](O)(CN3CCC(F)(F)CC3)C2)ccc1OCC[NH+](C)C ZINC000585270615 568617019 /nfs/dbraw/zinc/61/70/19/568617019.db2.gz AFPDRQZLMKRWLM-NRFANRHFSA-N 2 1 427.536 2.304 40 0 IEABMP COc1cc(C[N@H+]2CC[C@](O)(CN3CCC(F)(F)CC3)C2)ccc1OCC[NH+](C)C ZINC000585270615 568617022 /nfs/dbraw/zinc/61/70/22/568617022.db2.gz AFPDRQZLMKRWLM-NRFANRHFSA-N 2 1 427.536 2.304 40 0 IEABMP O=C(NC[C@H]1C[C@@H]2CC[N@H+]1C[C@@H]2CN1CCN(c2ncccn2)CC1)Nc1ccccc1 ZINC000067870877 291338009 /nfs/dbraw/zinc/33/80/09/291338009.db2.gz FEFYAJMDOKWGIX-JAXLGGSGSA-N 2 1 435.576 2.131 40 0 biogenic,in-vitro IEABMP CC(C)NC(=O)[C@H]1C[N@@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@@H]2NC(=O)C[NH3+] ZINC000019449792 556760713 /nfs/dbraw/zinc/76/07/13/556760713.db2.gz GFBYBDVHHHAIFG-CWDLOFLHSA-N 2 1 434.584 2.392 40 0 IEABMP C[NH+](C)[C@H]1CCN(C(=O)[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)C1 ZINC000019581727 556819638 /nfs/dbraw/zinc/81/96/38/556819638.db2.gz MYPFHMOEXWAKNE-VABKMULXSA-N 2 1 448.615 2.455 40 0 IEABMP C[NH+](C)CCOc1cccc(C[N@H+]2CC[C@H](O)[C@@](O)(COc3cc(F)ccc3F)C2)c1 ZINC000585283756 557223073 /nfs/dbraw/zinc/22/30/73/557223073.db2.gz UMYQORAFXUSNKM-GOTSBHOMSA-N 2 1 436.499 2.282 40 0 IEABMP COc1cc(C[N@H+]2CC[C@@](O)(CN3CCOCC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585274395 568618401 /nfs/dbraw/zinc/61/84/01/568618401.db2.gz VXNKBTSTBHRYFE-RUZDIDTESA-N 2 1 447.620 2.075 40 0 IEABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3cccnc3)CC1)CC[N@@H+](Cc1cccnc1)C2 ZINC000306140842 568772025 /nfs/dbraw/zinc/77/20/25/568772025.db2.gz VFDYXTLBSKYBAL-UHFFFAOYSA-N 2 1 442.567 2.430 40 0 IEABMP O=c1c2c(nc3n1CC1(C3)CC[NH+](Cc3cccnc3)CC1)CC[N@H+](Cc1cccnc1)C2 ZINC000306140842 568772026 /nfs/dbraw/zinc/77/20/26/568772026.db2.gz VFDYXTLBSKYBAL-UHFFFAOYSA-N 2 1 442.567 2.430 40 0 IEABMP CC(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@H]2NC(=O)C[NH3+] ZINC000247977349 569206683 /nfs/dbraw/zinc/20/66/83/569206683.db2.gz GFBYBDVHHHAIFG-GGBSJPMNSA-N 2 1 434.584 2.392 40 0 IEABMP Cc1cc(-c2cnc(N3CC[NH+](C)CC3)nc2[C@H]2CCCN(c3cc(C)[nH+]c(N)n3)C2)on1 ZINC000012184485 556402780 /nfs/dbraw/zinc/40/27/80/556402780.db2.gz OXPJPMSMERSAOG-KRWDZBQOSA-N 2 1 449.563 2.256 40 0 IEABMP CC[NH+]1CCN(C(=O)[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)CC1 ZINC000019527876 556787688 /nfs/dbraw/zinc/78/76/88/556787688.db2.gz HDNJHKKQGGXZGG-GOTSBHOMSA-N 2 1 448.615 2.457 40 0 IEABMP CC[NH+]1CCN(C(=O)[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)CC1 ZINC000019527876 556787690 /nfs/dbraw/zinc/78/76/90/556787690.db2.gz HDNJHKKQGGXZGG-GOTSBHOMSA-N 2 1 448.615 2.457 40 0 IEABMP C[NH+](C)[C@@H]1CCN(C(=O)[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)C1 ZINC000019581724 556819675 /nfs/dbraw/zinc/81/96/75/556819675.db2.gz MYPFHMOEXWAKNE-VJBWXMMDSA-N 2 1 448.615 2.455 40 0 IEABMP COc1cc(C[N@@H+](C)C[C@@]2(O)CCN(c3ccccn3)C2)ccc1OCCC[NH+](C)C ZINC000585274324 557218392 /nfs/dbraw/zinc/21/83/92/557218392.db2.gz VGWXHMNPAUXGOQ-DEOSSOPVSA-N 2 1 428.577 2.494 40 0 IEABMP COc1cc(C[N@@H+](C)C[C@]2(O)CCN(c3ccccn3)C2)ccc1OCCC[NH+](C)C ZINC000585274326 557218485 /nfs/dbraw/zinc/21/84/85/557218485.db2.gz VGWXHMNPAUXGOQ-XMMPIXPASA-N 2 1 428.577 2.494 40 0 IEABMP Cc1cc(C)nc(Nc2cc(C)nc([C@H]3CN(C(=O)CC[NH+]4CCOCC4)CCO3)c2)n1 ZINC000257202822 568666419 /nfs/dbraw/zinc/66/64/19/568666419.db2.gz ANOPDCSWXGAIIR-OAQYLSRUSA-N 2 1 440.548 2.163 40 0 IEABMP CC[NH+](CC)CCNC(=O)c1ccc2nnc([C@H]3C[N@@H+](Cc4ccccc4)CCN3C)n2c1 ZINC000096156637 557181577 /nfs/dbraw/zinc/18/15/77/557181577.db2.gz ZXMRTYKVLOQWCO-JOCHJYFZSA-N 2 1 449.603 2.290 40 0 IEABMP COc1cc(C[N@@H+]2CCC[C@@]2(C)C(=O)NCCO)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585273452 557215961 /nfs/dbraw/zinc/21/59/61/557215961.db2.gz OKWRUBIBRIKSJE-DEOSSOPVSA-N 2 1 433.593 2.269 40 0 IEABMP COc1cc(C[N@H+]2CCC[C@@]2(C)C(=O)NCCO)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585273452 557215964 /nfs/dbraw/zinc/21/59/64/557215964.db2.gz OKWRUBIBRIKSJE-DEOSSOPVSA-N 2 1 433.593 2.269 40 0 IEABMP Cc1cc(OC[C@@]2(O)C[N@@H+](Cc3cccc(OCC[NH+](C)C)c3)CC[C@@H]2O)ccc1F ZINC000585281828 557220153 /nfs/dbraw/zinc/22/01/53/557220153.db2.gz BQUITADESDDQEF-ZEQRLZLVSA-N 2 1 432.536 2.451 40 0 IEABMP COc1cc(C[N@@H+](C)C[C@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCC[NH+](C)C ZINC000585274626 568618395 /nfs/dbraw/zinc/61/83/95/568618395.db2.gz YUNUPMANZYGULT-HSZRJFAPSA-N 2 1 432.540 2.243 40 0 IEABMP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@H]1CCC[N@@H+](C[C@H]2CCOC2)C1 ZINC000257240974 568683998 /nfs/dbraw/zinc/68/39/98/568683998.db2.gz HWAOFJKEYSRTGL-YADHBBJMSA-N 2 1 440.588 2.116 40 0 IEABMP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@H]1CCC[N@@H+](C[C@@H]2CCOC2)C1 ZINC000019699639 569230765 /nfs/dbraw/zinc/23/07/65/569230765.db2.gz HWAOFJKEYSRTGL-VXKWHMMOSA-N 2 1 440.588 2.321 40 0 IEABMP COc1ccc(CNC(=O)[C@@H]2CCC[C@@H]([NH2+]C3CC[NH+](C)CC3)CN(C)C(=O)C2)cc1 ZINC000096113453 291335728 /nfs/dbraw/zinc/33/57/28/291335728.db2.gz XREJMXZXGBRPJD-TZIWHRDSSA-N 2 1 430.593 2.012 40 0 biogenic,in-vitro IEABMP Cn1cc(C[N@@H+]2C[C@@H]3C[NH+](Cc4cccs4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056186 557167239 /nfs/dbraw/zinc/16/72/39/557167239.db2.gz QWHNWAPTHNQHOJ-REWPJTCUSA-N 2 1 443.617 2.055 40 0 IEABMP Cn1cc(C[N@H+]2C[C@@H]3C[NH+](Cc4cccs4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056186 557167244 /nfs/dbraw/zinc/16/72/44/557167244.db2.gz QWHNWAPTHNQHOJ-REWPJTCUSA-N 2 1 443.617 2.055 40 0 IEABMP Cn1cc(C[NH+]2C[C@@H]3C[N@H+](Cc4cccs4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056186 557167247 /nfs/dbraw/zinc/16/72/47/557167247.db2.gz QWHNWAPTHNQHOJ-REWPJTCUSA-N 2 1 443.617 2.055 40 0 IEABMP Cn1cc(C[NH+]2C[C@@H]3C[N@@H+](Cc4cccs4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1 ZINC000096056186 557167250 /nfs/dbraw/zinc/16/72/50/557167250.db2.gz QWHNWAPTHNQHOJ-REWPJTCUSA-N 2 1 443.617 2.055 40 0 IEABMP CC[NH+](CC)CCNC(=O)c1ccc2nnc([C@@H]3C[N@@H+](Cc4ccccc4)CCN3C)n2c1 ZINC000096156636 557181388 /nfs/dbraw/zinc/18/13/88/557181388.db2.gz ZXMRTYKVLOQWCO-QFIPXVFZSA-N 2 1 449.603 2.290 40 0 IEABMP COc1cc(C[N@@H+](C)C[C@@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCC[NH+](C)C ZINC000585274632 568618341 /nfs/dbraw/zinc/61/83/41/568618341.db2.gz YUNUPMANZYGULT-QHCPKHFHSA-N 2 1 432.540 2.243 40 0 IEABMP CC(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@H]2NC(=O)C[NH3+] ZINC000247977347 569206692 /nfs/dbraw/zinc/20/66/92/569206692.db2.gz GFBYBDVHHHAIFG-FBILRYNDSA-N 2 1 434.584 2.392 40 0 IEABMP C[NH2+]Cc1cc(N(C)C)nc([C@H]2CCCN(C(=O)C[N@H+](C)Cc3ccc(F)cc3)C2)n1 ZINC000019709556 569234722 /nfs/dbraw/zinc/23/47/22/569234722.db2.gz CUBWOWJIKPBQMM-SFHVURJKSA-N 2 1 428.556 2.239 40 0 IEABMP C[NH2+]Cc1cc(N(C)C)nc([C@H]2CCCN(C(=O)C[N@@H+](C)Cc3ccc(F)cc3)C2)n1 ZINC000019709556 569234724 /nfs/dbraw/zinc/23/47/24/569234724.db2.gz CUBWOWJIKPBQMM-SFHVURJKSA-N 2 1 428.556 2.239 40 0 IEABMP C[NH+]1CCN(c2nccc(C[N@@H+]3C[C@@H]4CCC[C@](O)(c5ccc(F)cc5)[C@@H]4C3)n2)CC1 ZINC000036719131 556309654 /nfs/dbraw/zinc/30/96/54/556309654.db2.gz UCOUXTFXVNJXJE-ANJVHQHFSA-N 2 1 425.552 2.487 40 0 IEABMP C[NH+]1CCN(c2nccc(C[N@H+]3C[C@@H]4CCC[C@](O)(c5ccc(F)cc5)[C@@H]4C3)n2)CC1 ZINC000036719131 556309658 /nfs/dbraw/zinc/30/96/58/556309658.db2.gz UCOUXTFXVNJXJE-ANJVHQHFSA-N 2 1 425.552 2.487 40 0 IEABMP C[N@@H+](Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@@]1(O)CCN(c2ncccn2)C1 ZINC000585271432 557214547 /nfs/dbraw/zinc/21/45/47/557214547.db2.gz FRHWUGMGTFGKQZ-DEOSSOPVSA-N 2 1 425.577 2.415 40 0 IEABMP CC(=O)N1CC[N@@H+](Cc2ccc(OCC[NH+](C)C)cc2)C[C@@](O)(COc2ccccc2)C1 ZINC000585270823 568617243 /nfs/dbraw/zinc/61/72/43/568617243.db2.gz DFICNJNXGARAMF-VWLOTQADSA-N 2 1 441.572 2.101 40 0 IEABMP CC(=O)N1CC[N@H+](Cc2ccc(OCC[NH+](C)C)cc2)C[C@@](O)(COc2ccccc2)C1 ZINC000585270823 568617244 /nfs/dbraw/zinc/61/72/44/568617244.db2.gz DFICNJNXGARAMF-VWLOTQADSA-N 2 1 441.572 2.101 40 0 IEABMP CCc1[nH+]ccn1CC(=O)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCOCC2)CC1 ZINC000257339163 568728222 /nfs/dbraw/zinc/72/82/22/568728222.db2.gz ZALBTNMKLZEQLF-WRALFONMSA-N 2 1 440.588 2.135 40 0 IEABMP C[NH+]1CCN(c2nccc(C[N@@H+]3C[C@@H]4CCC[C@](O)(c5ccc(F)cc5)[C@H]4C3)n2)CC1 ZINC000248150811 569207279 /nfs/dbraw/zinc/20/72/79/569207279.db2.gz UCOUXTFXVNJXJE-OEOAZWSVSA-N 2 1 425.552 2.487 40 0 IEABMP C[NH+]1CCN(c2nccc(C[N@H+]3C[C@@H]4CCC[C@](O)(c5ccc(F)cc5)[C@H]4C3)n2)CC1 ZINC000248150811 569207280 /nfs/dbraw/zinc/20/72/80/569207280.db2.gz UCOUXTFXVNJXJE-OEOAZWSVSA-N 2 1 425.552 2.487 40 0 IEABMP CN(Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CC[NH+](C)CC2)no1)c1ccccc1 ZINC000012482699 523172909 /nfs/dbraw/zinc/17/29/09/523172909.db2.gz RKTIGEBUBGFFPX-PMACEKPBSA-N 2 1 425.577 2.243 40 0 biogenic,in-vitro IEABMP CNc1nc([C@@H]2CCC[NH2+]C2)nc2c1CCN(C(=O)C[N@H+](C)Cc1ccc(OC)cc1)C2 ZINC000019708824 556870493 /nfs/dbraw/zinc/87/04/93/556870493.db2.gz OHMAHUGJCLEESG-GOSISDBHSA-N 2 1 438.576 2.011 40 0 IEABMP CNc1nc([C@@H]2CCC[NH2+]C2)nc2c1CCN(C(=O)C[N@@H+](C)Cc1ccc(OC)cc1)C2 ZINC000019708824 556870496 /nfs/dbraw/zinc/87/04/96/556870496.db2.gz OHMAHUGJCLEESG-GOSISDBHSA-N 2 1 438.576 2.011 40 0 IEABMP O=C(NC[C@@H]1CCC[NH2+]C1)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@]12CCc1ccccc1C(=O)N2 ZINC000072334410 556906885 /nfs/dbraw/zinc/90/68/85/556906885.db2.gz JHTWEIXKVHWHKG-SSEPRJSISA-N 2 1 446.595 2.349 40 0 IEABMP C[NH2+]Cc1cc(N(C)C)nc([C@@H]2CCCN(C(=O)C[N@H+](C)Cc3ccc(F)cc3)C2)n1 ZINC000019709555 569234754 /nfs/dbraw/zinc/23/47/54/569234754.db2.gz CUBWOWJIKPBQMM-GOSISDBHSA-N 2 1 428.556 2.239 40 0 IEABMP C[NH2+]Cc1cc(N(C)C)nc([C@@H]2CCCN(C(=O)C[N@@H+](C)Cc3ccc(F)cc3)C2)n1 ZINC000019709555 569234756 /nfs/dbraw/zinc/23/47/56/569234756.db2.gz CUBWOWJIKPBQMM-GOSISDBHSA-N 2 1 428.556 2.239 40 0 IEABMP