smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CN(Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)N2CCOCC2)no1)Cc1ccccc1 ZINC000008623533 291332789 /nfs/dbraw/zinc/33/27/89/291332789.db2.gz XDINFZVHTBKDEJ-SFTDATJTSA-N 2 0 426.561 2.324 40 0 biogenic,in-vitro IEABRP CC(C)(COC[C@H](O)C[NH2+]Cc1ccccc1)COC[C@@H](O)C[NH2+]Cc1ccccc1 ZINC000026897814 568923963 /nfs/dbraw/zinc/92/39/63/568923963.db2.gz MGRVCATYPCDQCG-PSWAGMNNSA-N 2 0 430.589 2.347 40 0 IEABRP CC(C)(COC[C@H](O)C[NH2+]Cc1ccccc1)COC[C@H](O)C[NH2+]Cc1ccccc1 ZINC000026897818 568923988 /nfs/dbraw/zinc/92/39/88/568923988.db2.gz MGRVCATYPCDQCG-DNQXCXABSA-N 2 0 430.589 2.347 40 0 IEABRP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@@H]1CCC[N@H+](C[C@@H]2CCOC2)C1 ZINC000019699638 569230757 /nfs/dbraw/zinc/23/07/57/569230757.db2.gz HWAOFJKEYSRTGL-FCHUYYIVSA-N 2 0 440.588 2.321 40 0 IEABRP CNc1nc(Nc2ccc(C3=[NH+]CCN3)cc2)nc(Nc2ccc(C3=[NH+]CCN3)cc2)n1 ZINC000001687825 555709688 /nfs/dbraw/zinc/70/96/88/555709688.db2.gz BGTQICOBJSRDDF-UHFFFAOYSA-N 2 0 428.504 2.100 40 0 IEABRP CCC[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]CCC)cc2)cc1 ZINC000004917288 556020858 /nfs/dbraw/zinc/02/08/58/556020858.db2.gz AIUPXBRLMNBLIF-UHFFFAOYSA-N 2 0 446.573 2.396 40 0 IEABRP CC[NH+](CC)CCNC(=O)c1ccc2nnc([C@@H]3C[N@H+](CC4CC4)CCN3C(C)C)n2c1 ZINC000096156815 557182157 /nfs/dbraw/zinc/18/21/57/557182157.db2.gz ZENOYESINZJDFU-NRFANRHFSA-N 2 0 441.624 2.278 40 0 IEABRP CC(C)(C)[NH+]1CCC(O)(C[N@@H+]2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)CC1 ZINC000585287565 557227555 /nfs/dbraw/zinc/22/75/55/557227555.db2.gz OOVZEKGNKVOCKE-UGKGYDQZSA-N 2 0 444.975 2.281 40 0 IEABRP COc1cc(CN2CC[C@@](O)(C[NH+]3CCC(F)(F)CC3)C2)ccc1OCC[NH+](C)C ZINC000585270616 568617180 /nfs/dbraw/zinc/61/71/80/568617180.db2.gz AFPDRQZLMKRWLM-OAQYLSRUSA-N 2 0 427.536 2.304 40 0 IEABRP Cc1cc(N2CC[C@@](O)(C[NH2+]Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)ncn1 ZINC000585272203 557216755 /nfs/dbraw/zinc/21/67/55/557216755.db2.gz JMPFPFKWQOEUBW-XMMPIXPASA-N 2 0 425.577 2.381 40 0 IEABRP CC(=O)N[C@]12CN(C(=O)c3cccc(OCCC[NH3+])c3)[C@H](c3ccccc3)[C@H]1C[NH2+]CC2 ZINC000257339176 568728198 /nfs/dbraw/zinc/72/81/98/568728198.db2.gz ZAMQLGNYHFSNHU-VDKIKQQVSA-N 2 0 436.556 2.096 40 0 IEABRP CC(C)(COC[C@@H](O)C[NH2+]Cc1ccccc1)COC[C@@H](O)C[NH2+]Cc1ccccc1 ZINC000026897811 568923941 /nfs/dbraw/zinc/92/39/41/568923941.db2.gz MGRVCATYPCDQCG-ZEQRLZLVSA-N 2 0 430.589 2.347 40 0 IEABRP CN1CC[NH+]([C@H]2CC[C@](CNC(=O)CC[NH+]3CCCC3)(c3ccccc3)CC[C@@H]2O)CC1 ZINC000257213503 556702579 /nfs/dbraw/zinc/70/25/79/556702579.db2.gz CHVIAPFOFHZJGF-GNKBHMEESA-N 2 0 442.648 2.077 40 0 IEABRP C[N@@H+]1CCC[C@H](C(=O)NC[C@]2(c3ccccc3)CC[C@H](O)[C@@H]([NH+]3CCOCC3)CC2)C1 ZINC000257261340 556712674 /nfs/dbraw/zinc/71/26/74/556712674.db2.gz LGXBOONGAKKKOO-ALJFMCDRSA-N 2 0 429.605 2.018 40 0 IEABRP CC(C)N1CC[N@H+](CC2CC2)C[C@@H]1c1nnc2ccc(C(=O)NCC[NH+]3CCCC3)cn21 ZINC000096156791 557181846 /nfs/dbraw/zinc/18/18/46/557181846.db2.gz VYCOPWQFGWCVQH-OAQYLSRUSA-N 2 0 439.608 2.032 40 0 IEABRP C[N@H+](Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@]1(O)CCN(c2ncccn2)C1 ZINC000585271438 557214509 /nfs/dbraw/zinc/21/45/09/557214509.db2.gz FRHWUGMGTFGKQZ-XMMPIXPASA-N 2 0 425.577 2.415 40 0 IEABRP CN(Cc1cc(C[C@H]2C[NH2+]CC[C@H]2CC(=O)NCC[NH+](C)C)no1)Cc1ccccc1 ZINC000008623781 291332483 /nfs/dbraw/zinc/33/24/83/291332483.db2.gz LJAZIMMVDGXXPD-SFTDATJTSA-N 2 0 427.593 2.143 40 0 biogenic,in-vitro IEABRP CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@@H]2NC(=O)C[NH3+] ZINC000019449790 556760645 /nfs/dbraw/zinc/76/06/45/556760645.db2.gz GFBYBDVHHHAIFG-GVUKDKGQSA-N 2 0 434.584 2.392 40 0 IEABRP COc1cc(CN2C[C@H](O)[C@@H]([NH+]3CCC(F)(F)CC3)C2)ccc1OCCC[NH+](C)C ZINC000585274320 557218546 /nfs/dbraw/zinc/21/85/46/557218546.db2.gz VGOOZTCFXPUHST-OALUTQOASA-N 2 0 427.536 2.302 40 0 IEABRP O[C@]1(C[NH2+]Cc2cccc(OCC[NH+]3CCCCC3)c2)CCCN(c2ncccn2)C1 ZINC000585270782 568617282 /nfs/dbraw/zinc/61/72/82/568617282.db2.gz BCDJJUQSDQTKNB-DEOSSOPVSA-N 2 0 425.577 2.462 40 0 IEABRP COc1cc(C[N@@H+]2CC[C@](O)(CN3CCOCC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585274396 568618723 /nfs/dbraw/zinc/61/87/23/568618723.db2.gz VXNKBTSTBHRYFE-VWLOTQADSA-N 2 0 447.620 2.075 40 0 IEABRP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@@H]1CCC[N@H+](C[C@H]2CCOC2)C1 ZINC000257240973 568684070 /nfs/dbraw/zinc/68/40/70/568684070.db2.gz HWAOFJKEYSRTGL-FGZHOGPDSA-N 2 0 440.588 2.116 40 0 IEABRP 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 568699223 /nfs/dbraw/zinc/69/92/23/568699223.db2.gz NHOMBPGSJSAPIL-QCFAMHMHSA-N 2 0 437.462 2.162 40 0 IEABRP C[NH+](C)[C@H]1CC2(CC[NH+](Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC2)OC[C@]1(C)O ZINC000257344308 568730145 /nfs/dbraw/zinc/73/01/45/568730145.db2.gz ZWNOTBHOKYPTRM-URXFXBBRSA-N 2 0 447.620 2.284 40 0 IEABRP CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@@H]2NC(=O)C[NH3+] ZINC000247977352 569206673 /nfs/dbraw/zinc/20/66/73/569206673.db2.gz GFBYBDVHHHAIFG-LLZJGCNPSA-N 2 0 434.584 2.392 40 0 IEABRP O=C1NC2(CC[NH+](Cc3ccccc3)CC2)C(=O)N1C1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000019699461 569230601 /nfs/dbraw/zinc/23/06/01/569230601.db2.gz NYHQWDLXMCHPEN-FQEVSTJZSA-N 2 0 426.561 2.074 40 0 IEABRP 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 291337959 /nfs/dbraw/zinc/33/79/59/291337959.db2.gz XDYXBHOWEUHZGF-SMQFJCFBSA-N 2 0 446.595 2.408 40 0 biogenic,in-vitro IEABRP CC[NH+](CC)CCN1c2ccccc2C(=O)N[C@@]2(C)C[N@H+](Cc3ccncc3)C[C@H]2C1=O ZINC000012231888 520665878 /nfs/dbraw/zinc/66/58/78/520665878.db2.gz MRXZSRRCWJWLDD-OFVILXPXSA-N 2 0 435.572 2.391 40 0 IEABRP COc1cc(C[N@H+](C)C[C@@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCC[NH+](C)C ZINC000257328417 556705511 /nfs/dbraw/zinc/70/55/11/556705511.db2.gz XFOGLKVHBTYTOW-DEOSSOPVSA-N 2 0 443.592 2.197 40 0 IEABRP C[NH+]1CCC(C(=O)NC[C@]2(c3ccccc3)CC[C@H](O)[C@@H]([NH+]3CCOCC3)CC2)CC1 ZINC000257266904 556713519 /nfs/dbraw/zinc/71/35/19/556713519.db2.gz MFBURRDNQCBEPE-SONWIMMPSA-N 2 0 429.605 2.018 40 0 IEABRP O[C@@]1(C[NH2+]Cc2cccc(OCC[NH+]3CCCCC3)c2)CCCN(c2cnccn2)C1 ZINC000585272387 557217226 /nfs/dbraw/zinc/21/72/26/557217226.db2.gz KKXKEPKCUJSCET-XMMPIXPASA-N 2 0 425.577 2.462 40 0 IEABRP COc1cc(C[N@H+](C)C[C@@]2(O)CCCN(c3ncccn3)C2)ccc1OCCC[NH+](C)C ZINC000585274350 568618099 /nfs/dbraw/zinc/61/80/99/568618099.db2.gz VIPAUSLOALSSEQ-DEOSSOPVSA-N 2 0 443.592 2.279 40 0 IEABRP COc1ccc(C[N@H+](C)[C@H]2CN(Cc3ccc(OCC[NH+](C)C)c(OC)c3)C[C@@H]2O)cc1 ZINC000585274434 568618451 /nfs/dbraw/zinc/61/84/51/568618451.db2.gz WOUKZBWGRPNMTB-GOTSBHOMSA-N 2 0 443.588 2.321 40 0 IEABRP Cc1cccc(Nc2cc(C)nc([C@H]3CN(C(=O)CCN4CCOCC4)CCO3)c2)n1 ZINC000257225745 568677086 /nfs/dbraw/zinc/67/70/86/568677086.db2.gz FHOSVVNXHYXZCS-OAQYLSRUSA-N 2 0 425.533 2.459 40 0 IEABRP C[NH+](C)[C@H]1CC2(CCN(C(=O)c3ccc(OCC[NH+]4CCCC4)cc3)CC2)OC[C@]1(C)O ZINC000257281240 568702851 /nfs/dbraw/zinc/70/28/51/568702851.db2.gz OOGMYXDRRDTEEU-UPVQGACJSA-N 2 0 445.604 2.238 40 0 IEABRP C[NH+]1CCC(C)(C(=O)NC[C@]2(c3ccccc3)CC[C@H](O)[C@@H]([NH+]3CCOCC3)CC2)CC1 ZINC000257203820 556701657 /nfs/dbraw/zinc/70/16/57/556701657.db2.gz ARTWSAFGAGJJTA-JCYRPKCISA-N 2 0 443.632 2.408 40 0 IEABRP COc1cc(C[N@H+](C)C[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCC[NH+](C)C ZINC000257328418 556705658 /nfs/dbraw/zinc/70/56/58/556705658.db2.gz XFOGLKVHBTYTOW-XMMPIXPASA-N 2 0 443.592 2.197 40 0 IEABRP C[NH+](C)CCCNC(=O)[C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1c1ccnc(N2CCCC2)n1 ZINC000019582354 556820167 /nfs/dbraw/zinc/82/01/67/556820167.db2.gz VAPSEWWPWMQHJV-VXKWHMMOSA-N 2 0 436.604 2.360 40 0 IEABRP COc1cc(C[NH2+]C[C@@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCC[NH+](C)C ZINC000585274173 557217890 /nfs/dbraw/zinc/21/78/90/557217890.db2.gz UCKBTZUJXKMIHG-QHCPKHFHSA-N 2 0 432.540 2.291 40 0 IEABRP C[N@H+](Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(F)c2)C[C@H]1NC(=O)C[NH+]1CCCC1 ZINC000585262270 568616423 /nfs/dbraw/zinc/61/64/23/568616423.db2.gz NLDZGQKKRMSZLN-SDZTWWDVSA-N 2 0 441.547 2.419 40 0 IEABRP Cn1cc(C[NH+]2CCC3(Cc4nc5c(c(=O)n4C3)C[N@H+](Cc3ccccc3)CC5)CC2)cn1 ZINC000306135604 568769201 /nfs/dbraw/zinc/76/92/01/568769201.db2.gz OVRALWHEEGJTMD-UHFFFAOYSA-N 2 0 444.583 2.374 40 0 IEABRP CC(C)N1CC[N@H+](CC2CC2)C[C@H]1c1nnc2ccc(C(=O)NCC[NH+]3CCCC3)cn21 ZINC000306141498 568772225 /nfs/dbraw/zinc/77/22/25/568772225.db2.gz VYCOPWQFGWCVQH-NRFANRHFSA-N 2 0 439.608 2.032 40 0 IEABRP C[NH+](C)[C@H]1CC2(CC[NH+](Cc3cc(C(C)(C)C)ccc3OCC(N)=O)CC2)OC[C@]1(C)O ZINC000257325223 556704834 /nfs/dbraw/zinc/70/48/34/556704834.db2.gz WRZPKRDPTOGUTH-URXFXBBRSA-N 2 0 447.620 2.284 40 0 IEABRP O=C(C[NH+]1CCCCC1)NC[C@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCOCC2)CC1 ZINC000257239610 556710389 /nfs/dbraw/zinc/71/03/89/556710389.db2.gz HQCNLHVCIQOVNM-SONWIMMPSA-N 2 0 429.605 2.162 40 0 IEABRP O=C(NC[C@H]1CCC[NH2+]C1)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1C(=O)N2 ZINC000072334411 556907192 /nfs/dbraw/zinc/90/71/92/556907192.db2.gz JHTWEIXKVHWHKG-RCSBWOJUSA-N 2 0 446.595 2.349 40 0 IEABRP C[NH+](C)CCOc1cccc(C[N@@H+]2CC[C@H](O)[C@@](O)(COc3cc(F)cc(F)c3)C2)c1 ZINC000585282133 557221264 /nfs/dbraw/zinc/22/12/64/557221264.db2.gz HNBQZBWXVHPKGR-GOTSBHOMSA-N 2 0 436.499 2.282 40 0 IEABRP C[N@@H+]1CCC[C@@H](C(=O)NC[C@]2(c3ccccc3)CC[C@H](O)[C@@H]([NH+]3CCOCC3)CC2)C1 ZINC000257261341 556712622 /nfs/dbraw/zinc/71/26/22/556712622.db2.gz LGXBOONGAKKKOO-KUVYTWDVSA-N 2 0 429.605 2.018 40 0 IEABRP COc1cc(C[N@H+](C)C[C@]2(O)CCCN(c3ncccn3)C2)ccc1OCCC[NH+](C)C ZINC000585274358 568617893 /nfs/dbraw/zinc/61/78/93/568617893.db2.gz VIPAUSLOALSSEQ-XMMPIXPASA-N 2 0 443.592 2.279 40 0 IEABRP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1C1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000019699323 569230456 /nfs/dbraw/zinc/23/04/56/569230456.db2.gz ZVAIKVVAWIPJCN-NRFANRHFSA-N 2 0 440.588 2.116 40 0 IEABRP O=C(C[NH+]1CCCCC1)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCC(O)CC2)CC1 ZINC000257227490 556708626 /nfs/dbraw/zinc/70/86/26/556708626.db2.gz FPNZVPZCANDWFX-GNKBHMEESA-N 2 0 443.632 2.287 40 0 IEABRP O=C(C[NH+]1CCC(c2cc(=O)n3c(n2)CCCCC3)CC1)N1CC[NH+](C2CCCC2)CC1 ZINC000019292045 556731647 /nfs/dbraw/zinc/73/16/47/556731647.db2.gz KCUVWRKZHWZBKN-UHFFFAOYSA-N 2 0 441.620 2.236 40 0 IEABRP C[NH+](C)CCC1CCN(C(=O)C[NH+]2CCC(c3cc(=O)n4c(n3)CCCCC4)CC2)CC1 ZINC000019582167 556819859 /nfs/dbraw/zinc/81/98/59/556819859.db2.gz SYPKRYCUBNGIQZ-UHFFFAOYSA-N 2 0 443.636 2.339 40 0 IEABRP CC[NH+](CC)CCNC(=O)c1ccc2nnc([C@H]3C[N@H+](CC4CC4)CCN3C(C)C)n2c1 ZINC000096156816 557182086 /nfs/dbraw/zinc/18/20/86/557182086.db2.gz ZENOYESINZJDFU-OAQYLSRUSA-N 2 0 441.624 2.278 40 0 IEABRP COc1cc(CN2CC[C@](O)(C[NH+]3CCC(F)(F)CC3)C2)ccc1OCC[NH+](C)C ZINC000585270615 568617017 /nfs/dbraw/zinc/61/70/17/568617017.db2.gz AFPDRQZLMKRWLM-NRFANRHFSA-N 2 0 427.536 2.304 40 0 IEABRP O=C(CC[NH+]1CCCC1)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H]([NH+]2CCOCC2)CC1 ZINC000257323269 556704521 /nfs/dbraw/zinc/70/45/21/556704521.db2.gz WJLKNSWFEREBRF-VDKIKQQVSA-N 2 0 429.605 2.162 40 0 IEABRP CC(C)NC(=O)[C@H]1C[N@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@@H]2NC(=O)C[NH3+] ZINC000019449792 556760708 /nfs/dbraw/zinc/76/07/08/556760708.db2.gz GFBYBDVHHHAIFG-CWDLOFLHSA-N 2 0 434.584 2.392 40 0 IEABRP C[NH+](C)[C@H]1CCN(C(=O)[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)C1 ZINC000019581727 556819636 /nfs/dbraw/zinc/81/96/36/556819636.db2.gz MYPFHMOEXWAKNE-VABKMULXSA-N 2 0 448.615 2.455 40 0 IEABRP COc1ccc2cc(CN(CCC[NH+](C)C)C(=S)NCCC[NH+](C)C)c(=O)[nH]c2c1 ZINC000004161998 556820285 /nfs/dbraw/zinc/82/02/85/556820285.db2.gz DRBUJWGLPLINQF-UHFFFAOYSA-N 2 0 433.622 2.117 40 0 IEABRP C[NH+](C)CCOc1cccc(C[N@@H+]2CC[C@H](O)[C@@](O)(COc3cc(F)ccc3F)C2)c1 ZINC000585283756 557223069 /nfs/dbraw/zinc/22/30/69/557223069.db2.gz UMYQORAFXUSNKM-GOTSBHOMSA-N 2 0 436.499 2.282 40 0 IEABRP COc1cc(C[N@@H+]2CC[C@@](O)(CN3CCOCC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585274395 568618398 /nfs/dbraw/zinc/61/83/98/568618398.db2.gz VXNKBTSTBHRYFE-RUZDIDTESA-N 2 0 447.620 2.075 40 0 IEABRP CNC(=O)[C@@H]1C[C@@H]([NH3+])[C@H](c2ccccc2)N1C(=O)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000257253862 568690394 /nfs/dbraw/zinc/69/03/94/568690394.db2.gz KANZNHFNXNSNRY-VJBWXMMDSA-N 2 0 436.556 2.190 40 0 IEABRP CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@H]2NC(=O)C[NH3+] ZINC000247977349 569206682 /nfs/dbraw/zinc/20/66/82/569206682.db2.gz GFBYBDVHHHAIFG-GGBSJPMNSA-N 2 0 434.584 2.392 40 0 IEABRP CCOc1ccc2[nH]c(=O)c(CN(CC[NH+](C)C)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000004133597 556819603 /nfs/dbraw/zinc/81/96/03/556819603.db2.gz DVHQOESMPGRVEV-UHFFFAOYSA-N 2 0 433.622 2.117 40 0 IEABRP C[NH+](C)[C@@H]1CCN(C(=O)[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)C1 ZINC000019581724 556819674 /nfs/dbraw/zinc/81/96/74/556819674.db2.gz MYPFHMOEXWAKNE-VJBWXMMDSA-N 2 0 448.615 2.455 40 0 IEABRP O[C@]1(C[NH2+]Cc2cccc(OCC[NH+]3CCCCC3)c2)CCCN(c2cnccn2)C1 ZINC000585272384 557217163 /nfs/dbraw/zinc/21/71/63/557217163.db2.gz KKXKEPKCUJSCET-DEOSSOPVSA-N 2 0 425.577 2.462 40 0 IEABRP COc1cc(C[N@H+](C)C[C@@]2(O)CCN(c3ccccn3)C2)ccc1OCCC[NH+](C)C ZINC000585274324 557218389 /nfs/dbraw/zinc/21/83/89/557218389.db2.gz VGWXHMNPAUXGOQ-DEOSSOPVSA-N 2 0 428.577 2.494 40 0 IEABRP COc1cc(C[N@H+](C)C[C@]2(O)CCN(c3ccccn3)C2)ccc1OCCC[NH+](C)C ZINC000585274326 557218482 /nfs/dbraw/zinc/21/84/82/557218482.db2.gz VGWXHMNPAUXGOQ-XMMPIXPASA-N 2 0 428.577 2.494 40 0 IEABRP O=C1NC2(CC[NH+](Cc3ccccc3)CC2)C(=O)N1C1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000019699462 569230568 /nfs/dbraw/zinc/23/05/68/569230568.db2.gz NYHQWDLXMCHPEN-HXUWFJFHSA-N 2 0 426.561 2.074 40 0 IEABRP CC[NH+](CC)CCNC(=O)c1ccc2nnc([C@H]3C[N@H+](Cc4ccccc4)CCN3C)n2c1 ZINC000096156637 557181574 /nfs/dbraw/zinc/18/15/74/557181574.db2.gz ZXMRTYKVLOQWCO-JOCHJYFZSA-N 2 0 449.603 2.290 40 0 IEABRP Cc1cc(N2CC[C@](O)(C[NH2+]Cc3cccc(OCC[NH+]4CCCCC4)c3)C2)ncn1 ZINC000585272196 557216649 /nfs/dbraw/zinc/21/66/49/557216649.db2.gz JMPFPFKWQOEUBW-DEOSSOPVSA-N 2 0 425.577 2.381 40 0 IEABRP COc1cc(C[NH2+]C[C@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCC[NH+](C)C ZINC000585273945 557218060 /nfs/dbraw/zinc/21/80/60/557218060.db2.gz UCKBTZUJXKMIHG-HSZRJFAPSA-N 2 0 432.540 2.291 40 0 IEABRP Cc1cc(OC[C@@]2(O)C[N@H+](Cc3cccc(OCC[NH+](C)C)c3)CC[C@@H]2O)ccc1F ZINC000585281828 557220152 /nfs/dbraw/zinc/22/01/52/557220152.db2.gz BQUITADESDDQEF-ZEQRLZLVSA-N 2 0 432.536 2.451 40 0 IEABRP COc1cc(C[N@H+](C)C[C@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCC[NH+](C)C ZINC000585274626 568618393 /nfs/dbraw/zinc/61/83/93/568618393.db2.gz YUNUPMANZYGULT-HSZRJFAPSA-N 2 0 432.540 2.243 40 0 IEABRP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@H]1CCC[N@H+](C[C@H]2CCOC2)C1 ZINC000257240974 568683994 /nfs/dbraw/zinc/68/39/94/568683994.db2.gz HWAOFJKEYSRTGL-YADHBBJMSA-N 2 0 440.588 2.116 40 0 IEABRP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1[C@H]1CCC[N@H+](C[C@@H]2CCOC2)C1 ZINC000019699639 569230764 /nfs/dbraw/zinc/23/07/64/569230764.db2.gz HWAOFJKEYSRTGL-VXKWHMMOSA-N 2 0 440.588 2.321 40 0 IEABRP CC[NH+](CC)CCNC(=O)c1ccc2nnc([C@@H]3C[N@H+](Cc4ccccc4)CCN3C)n2c1 ZINC000096156636 557181381 /nfs/dbraw/zinc/18/13/81/557181381.db2.gz ZXMRTYKVLOQWCO-QFIPXVFZSA-N 2 0 449.603 2.290 40 0 IEABRP COc1cc(C[N@H+](C)C[C@@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCC[NH+](C)C ZINC000585274632 568618338 /nfs/dbraw/zinc/61/83/38/568618338.db2.gz YUNUPMANZYGULT-QHCPKHFHSA-N 2 0 432.540 2.243 40 0 IEABRP Cc1cccc(Nc2cc(C)nc([C@@H]3CN(C(=O)CCN4CCOCC4)CCO3)c2)n1 ZINC000257225744 568676951 /nfs/dbraw/zinc/67/69/51/568676951.db2.gz FHOSVVNXHYXZCS-NRFANRHFSA-N 2 0 425.533 2.459 40 0 IEABRP CC(=O)N[C@]12CN(C(=O)c3ccc(OCCC[NH3+])cc3)[C@H](c3ccccc3)[C@H]1C[NH2+]CC2 ZINC000257307118 568714415 /nfs/dbraw/zinc/71/44/15/568714415.db2.gz SXHHVCCCCLWIGD-VDKIKQQVSA-N 2 0 436.556 2.096 40 0 IEABRP CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@H]2NC(=O)C[NH3+] ZINC000247977347 569206691 /nfs/dbraw/zinc/20/66/91/569206691.db2.gz GFBYBDVHHHAIFG-FBILRYNDSA-N 2 0 434.584 2.392 40 0 IEABRP CNc1nc(C2CC[NH2+]CC2)nc2c1CCN(C(=O)c1ccccc1OCC[NH+](C)C)C2 ZINC000019710917 556874806 /nfs/dbraw/zinc/87/48/06/556874806.db2.gz IQJBROUVCIBHBA-UHFFFAOYSA-N 2 0 438.576 2.124 40 0 IEABRP NC(=O)C1CC[NH+](CC(=O)NC2CC[NH+](CC3(c4ccccc4F)CCCC3)CC2)CC1 ZINC000072393504 556964766 /nfs/dbraw/zinc/96/47/66/556964766.db2.gz MASYKHQKAITLDA-UHFFFAOYSA-N 2 0 444.595 2.415 40 0 IEABRP C[N@H+](Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@@]1(O)CCN(c2ncccn2)C1 ZINC000585271432 557214544 /nfs/dbraw/zinc/21/45/44/557214544.db2.gz FRHWUGMGTFGKQZ-DEOSSOPVSA-N 2 0 425.577 2.415 40 0 IEABRP CN(C(=O)CNC(=O)[C@@H]([NH3+])CCCC[NH3+])c1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000001532335 562922495 /nfs/dbraw/zinc/92/24/95/562922495.db2.gz LTKOVYBBGBGKTA-SFHVURJKSA-N 2 0 430.936 2.106 40 0 in-man IEABRP O=C(C[NH+]1CCCCC1)NC[C@]1(c2ccccc2)CC[C@@H](O)[C@H]([NH+]2CCOCC2)CC1 ZINC000257239611 568683448 /nfs/dbraw/zinc/68/34/48/568683448.db2.gz HQCNLHVCIQOVNM-VDKIKQQVSA-N 2 0 429.605 2.162 40 0 IEABRP CC(C)[NH2+]CC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]C(C)C)cc2)cc1 ZINC000001580998 555704154 /nfs/dbraw/zinc/70/41/54/555704154.db2.gz GSFHVBVBBLUMGE-UHFFFAOYSA-N 2 0 446.573 2.392 40 0 IEABRP O=C(CC[NH+]1CCCC1)NC[C@@]1(c2ccccc2)CC[C@H](O)[C@@H]([NH+]2CCC(O)CC2)CC1 ZINC000257260085 556712330 /nfs/dbraw/zinc/71/23/30/556712330.db2.gz LBGQMSNOGLEBFQ-GNKBHMEESA-N 2 0 443.632 2.287 40 0 IEABRP O=C(NC[C@@H]1CCC[NH2+]C1)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1C(=O)N2 ZINC000072334410 556906882 /nfs/dbraw/zinc/90/68/82/556906882.db2.gz JHTWEIXKVHWHKG-SSEPRJSISA-N 2 0 446.595 2.349 40 0 IEABRP O[C@@]1(C[NH2+]Cc2cccc(OCC[NH+]3CCCCC3)c2)CCCN(c2ncccn2)C1 ZINC000585270791 568617232 /nfs/dbraw/zinc/61/72/32/568617232.db2.gz BCDJJUQSDQTKNB-XMMPIXPASA-N 2 0 425.577 2.462 40 0 IEABRP C[NH+](C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)C2CC[NH+](Cc3ccncc3)CC2)[C@H]1c1ccccc1 ZINC000257306643 568714045 /nfs/dbraw/zinc/71/40/45/568714045.db2.gz SVEAJGYIROAODI-VJBWXMMDSA-N 2 0 435.572 2.051 40 0 IEABRP CC(=O)N[C@]12C[NH2+][C@H](c3ccccc3)[C@H]1CN(C(=O)c1ccc(OCCC[NH3+])cc1)CC2 ZINC000257310060 568715432 /nfs/dbraw/zinc/71/54/32/568715432.db2.gz UDNGSKLXDDXMSZ-VDKIKQQVSA-N 2 0 436.556 2.096 40 0 IEABRP O=C1NC2(CC[NH+](CCc3ccccc3)CC2)C(=O)N1C1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000019699324 569230395 /nfs/dbraw/zinc/23/03/95/569230395.db2.gz ZVAIKVVAWIPJCN-OAQYLSRUSA-N 2 0 440.588 2.116 40 0 IEABRP