smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCCNCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]CCC)cc2)cc1 ZINC000004917288 556020862 /nfs/dbraw/zinc/02/08/62/556020862.db2.gz AIUPXBRLMNBLIF-UHFFFAOYSA-N 1 3 446.573 2.396 40 0 IEABHO CC(C)(C)[NH+]1CCC(O)(CN2CC[C@H](O)[C@@](O)(COc3ccc(Cl)c(F)c3)C2)CC1 ZINC000585287565 557227563 /nfs/dbraw/zinc/22/75/63/557227563.db2.gz OOVZEKGNKVOCKE-UGKGYDQZSA-N 1 3 444.975 2.281 40 0 IEABHO Cc1cc(N2CC[C@@](O)(CNCc3cccc(OCC[NH+]4CCCCC4)c3)C2)ncn1 ZINC000585272203 557216758 /nfs/dbraw/zinc/21/67/58/557216758.db2.gz JMPFPFKWQOEUBW-XMMPIXPASA-N 1 3 425.577 2.381 40 0 IEABHO CN1CCN([C@H]2CC[C@](CNC(=O)CC[NH+]3CCCC3)(c3ccccc3)CC[C@@H]2O)CC1 ZINC000257213503 556702587 /nfs/dbraw/zinc/70/25/87/556702587.db2.gz CHVIAPFOFHZJGF-GNKBHMEESA-N 1 3 442.648 2.077 40 0 IEABHO CN(Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@]1(O)CCN(c2ncccn2)C1 ZINC000585271438 557214516 /nfs/dbraw/zinc/21/45/16/557214516.db2.gz FRHWUGMGTFGKQZ-XMMPIXPASA-N 1 3 425.577 2.415 40 0 IEABHO CN(C)CCNC(=O)C[C@@H]1CC[NH2+]C[C@@H]1Cc1cc(CN(C)Cc2ccccc2)on1 ZINC000008623781 291332495 /nfs/dbraw/zinc/33/24/95/291332495.db2.gz LJAZIMMVDGXXPD-SFTDATJTSA-N 1 3 427.593 2.143 40 0 biogenic,in-vitro IEABHO CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@@H]2NC(=O)CN ZINC000019449790 556760658 /nfs/dbraw/zinc/76/06/58/556760658.db2.gz GFBYBDVHHHAIFG-GVUKDKGQSA-N 1 3 434.584 2.392 40 0 IEABHO CC(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@@H]2NC(=O)CN ZINC000019449790 556760660 /nfs/dbraw/zinc/76/06/60/556760660.db2.gz GFBYBDVHHHAIFG-GVUKDKGQSA-N 1 3 434.584 2.392 40 0 IEABHO COc1cc(CN2C[C@H](O)[C@@H](N3CCC(F)(F)CC3)C2)ccc1OCCC[NH+](C)C ZINC000585274320 557218553 /nfs/dbraw/zinc/21/85/53/557218553.db2.gz VGOOZTCFXPUHST-OALUTQOASA-N 1 3 427.536 2.302 40 0 IEABHO O[C@]1(CNCc2cccc(OCC[NH+]3CCCCC3)c2)CCCN(c2ncccn2)C1 ZINC000585270782 568617283 /nfs/dbraw/zinc/61/72/83/568617283.db2.gz BCDJJUQSDQTKNB-DEOSSOPVSA-N 1 3 425.577 2.462 40 0 IEABHO COc1cc(CN2CC[C@](O)(CN3CCOCC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585274396 568618727 /nfs/dbraw/zinc/61/87/27/568618727.db2.gz VXNKBTSTBHRYFE-VWLOTQADSA-N 1 3 447.620 2.075 40 0 IEABHO CN(Cc1ccccc1)[C@@H]1[C@@H](O)[C@H](Oc2cccc(C(F)(F)F)c2)C[C@H]1NC(=O)C[NH3+] ZINC000257273647 568699228 /nfs/dbraw/zinc/69/92/28/568699228.db2.gz NHOMBPGSJSAPIL-QCFAMHMHSA-N 1 3 437.462 2.162 40 0 IEABHO C[NH+](C)[C@H]1CC2(CCN(Cc3ccc(C(C)(C)C)cc3OCC(N)=O)CC2)OC[C@]1(C)O ZINC000257344308 568730146 /nfs/dbraw/zinc/73/01/46/568730146.db2.gz ZWNOTBHOKYPTRM-URXFXBBRSA-N 1 3 447.620 2.284 40 0 IEABHO CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@@H]2NC(=O)CN ZINC000247977352 569206675 /nfs/dbraw/zinc/20/66/75/569206675.db2.gz GFBYBDVHHHAIFG-LLZJGCNPSA-N 1 3 434.584 2.392 40 0 IEABHO CC(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@@H]2NC(=O)CN ZINC000247977352 569206676 /nfs/dbraw/zinc/20/66/76/569206676.db2.gz GFBYBDVHHHAIFG-LLZJGCNPSA-N 1 3 434.584 2.392 40 0 IEABHO O=C1NC2(CCN(Cc3ccccc3)CC2)C(=O)N1C1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000019699461 569230602 /nfs/dbraw/zinc/23/06/02/569230602.db2.gz NYHQWDLXMCHPEN-FQEVSTJZSA-N 1 3 426.561 2.074 40 0 IEABHO COc1cc(CN(C)C[C@@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCC[NH+](C)C ZINC000257328417 556705523 /nfs/dbraw/zinc/70/55/23/556705523.db2.gz XFOGLKVHBTYTOW-DEOSSOPVSA-N 1 3 443.592 2.197 40 0 IEABHO O[C@@]1(CNCc2cccc(OCC[NH+]3CCCCC3)c2)CCCN(c2cnccn2)C1 ZINC000585272387 557217229 /nfs/dbraw/zinc/21/72/29/557217229.db2.gz KKXKEPKCUJSCET-XMMPIXPASA-N 1 3 425.577 2.462 40 0 IEABHO COc1cc(CN(C)C[C@@]2(O)CCCN(c3ncccn3)C2)ccc1OCCC[NH+](C)C ZINC000585274350 568618103 /nfs/dbraw/zinc/61/81/03/568618103.db2.gz VIPAUSLOALSSEQ-DEOSSOPVSA-N 1 3 443.592 2.279 40 0 IEABHO COc1ccc(CN(C)[C@H]2CN(Cc3ccc(OCC[NH+](C)C)c(OC)c3)C[C@@H]2O)cc1 ZINC000585274434 568618454 /nfs/dbraw/zinc/61/84/54/568618454.db2.gz WOUKZBWGRPNMTB-GOTSBHOMSA-N 1 3 443.588 2.321 40 0 IEABHO C[NH+](C)[C@H]1CC2(CCN(C(=O)c3ccc(OCCN4CCCC4)cc3)CC2)OC[C@]1(C)O ZINC000257281240 568702852 /nfs/dbraw/zinc/70/28/52/568702852.db2.gz OOGMYXDRRDTEEU-UPVQGACJSA-N 1 3 445.604 2.238 40 0 IEABHO COc1cc(CN(C)C[C@]2(O)CCN(c3cc(C)ncn3)C2)ccc1OCCC[NH+](C)C ZINC000257328418 556705664 /nfs/dbraw/zinc/70/56/64/556705664.db2.gz XFOGLKVHBTYTOW-XMMPIXPASA-N 1 3 443.592 2.197 40 0 IEABHO COc1cc(CNC[C@@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCC[NH+](C)C ZINC000585274173 557217895 /nfs/dbraw/zinc/21/78/95/557217895.db2.gz UCKBTZUJXKMIHG-QHCPKHFHSA-N 1 3 432.540 2.291 40 0 IEABHO Cn1cc(C[NH+]2CCC3(Cc4nc5c(c(=O)n4C3)CN(Cc3ccccc3)CC5)CC2)cn1 ZINC000306135604 568769203 /nfs/dbraw/zinc/76/92/03/568769203.db2.gz OVRALWHEEGJTMD-UHFFFAOYSA-N 1 3 444.583 2.374 40 0 IEABHO C[NH+](C)[C@H]1CC2(CCN(Cc3cc(C(C)(C)C)ccc3OCC(N)=O)CC2)OC[C@]1(C)O ZINC000257325223 556704838 /nfs/dbraw/zinc/70/48/38/556704838.db2.gz WRZPKRDPTOGUTH-URXFXBBRSA-N 1 3 447.620 2.284 40 0 IEABHO O=C(NC[C@H]1CCC[NH2+]C1)[C@@H]1CN(Cc2ccccc2)C[C@]12CCc1ccccc1C(=O)N2 ZINC000072334411 556907198 /nfs/dbraw/zinc/90/71/98/556907198.db2.gz JHTWEIXKVHWHKG-RCSBWOJUSA-N 1 3 446.595 2.349 40 0 IEABHO COc1cc(CN(C)C[C@]2(O)CCCN(c3ncccn3)C2)ccc1OCCC[NH+](C)C ZINC000585274358 568617902 /nfs/dbraw/zinc/61/79/02/568617902.db2.gz VIPAUSLOALSSEQ-XMMPIXPASA-N 1 3 443.592 2.279 40 0 IEABHO O=C1NC2(CCN(CCc3ccccc3)CC2)C(=O)N1C1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000019699323 569230457 /nfs/dbraw/zinc/23/04/57/569230457.db2.gz ZVAIKVVAWIPJCN-NRFANRHFSA-N 1 3 440.588 2.116 40 0 IEABHO CC(C)NC(=O)[C@H]1C[N@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@@H]2NC(=O)CN ZINC000019449792 556760715 /nfs/dbraw/zinc/76/07/15/556760715.db2.gz GFBYBDVHHHAIFG-CWDLOFLHSA-N 1 3 434.584 2.392 40 0 IEABHO CC(C)NC(=O)[C@H]1C[N@@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@@H]2NC(=O)CN ZINC000019449792 556760718 /nfs/dbraw/zinc/76/07/18/556760718.db2.gz GFBYBDVHHHAIFG-CWDLOFLHSA-N 1 3 434.584 2.392 40 0 IEABHO CN(C)[C@H]1CCN(C(=O)[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)C1 ZINC000019581727 556819640 /nfs/dbraw/zinc/81/96/40/556819640.db2.gz MYPFHMOEXWAKNE-VABKMULXSA-N 1 3 448.615 2.455 40 0 IEABHO CN(C)[C@H]1CCN(C(=O)[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)C1 ZINC000019581727 556819641 /nfs/dbraw/zinc/81/96/41/556819641.db2.gz MYPFHMOEXWAKNE-VABKMULXSA-N 1 3 448.615 2.455 40 0 IEABHO COc1cc(CN2CC[C@@](O)(CN3CCOCC3)C2)ccc1OCC[NH+]1CCC(C)CC1 ZINC000585274395 568618403 /nfs/dbraw/zinc/61/84/03/568618403.db2.gz VXNKBTSTBHRYFE-RUZDIDTESA-N 1 3 447.620 2.075 40 0 IEABHO CNC(=O)[C@@H]1C[C@@H](N)[C@H](c2ccccc2)N1C(=O)c1ccc(OCC[NH+]2CCCC2)cc1 ZINC000257253862 568690395 /nfs/dbraw/zinc/69/03/95/568690395.db2.gz KANZNHFNXNSNRY-VJBWXMMDSA-N 1 3 436.556 2.190 40 0 IEABHO CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@H]2NC(=O)CN ZINC000247977349 569206684 /nfs/dbraw/zinc/20/66/84/569206684.db2.gz GFBYBDVHHHAIFG-GGBSJPMNSA-N 1 3 434.584 2.392 40 0 IEABHO CC(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@]12CCc1ccccc1[C@H]2NC(=O)CN ZINC000247977349 569206685 /nfs/dbraw/zinc/20/66/85/569206685.db2.gz GFBYBDVHHHAIFG-GGBSJPMNSA-N 1 3 434.584 2.392 40 0 IEABHO CCOc1ccc2[nH]c(=O)c(CN(CCN(C)C)C(=S)NCCC[NH+](C)C)cc2c1 ZINC000004133597 556819608 /nfs/dbraw/zinc/81/96/08/556819608.db2.gz DVHQOESMPGRVEV-UHFFFAOYSA-N 1 3 433.622 2.117 40 0 IEABHO CN(C)[C@@H]1CCN(C(=O)[C@H]2C[N@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)C1 ZINC000019581724 556819677 /nfs/dbraw/zinc/81/96/77/556819677.db2.gz MYPFHMOEXWAKNE-VJBWXMMDSA-N 1 3 448.615 2.455 40 0 IEABHO CN(C)[C@@H]1CCN(C(=O)[C@H]2C[N@@H+](Cc3ccccc3)C[C@@H]2c2ccnc(N3CCCC3)n2)C1 ZINC000019581724 556819679 /nfs/dbraw/zinc/81/96/79/556819679.db2.gz MYPFHMOEXWAKNE-VJBWXMMDSA-N 1 3 448.615 2.455 40 0 IEABHO O[C@]1(CNCc2cccc(OCC[NH+]3CCCCC3)c2)CCCN(c2cnccn2)C1 ZINC000585272384 557217166 /nfs/dbraw/zinc/21/71/66/557217166.db2.gz KKXKEPKCUJSCET-DEOSSOPVSA-N 1 3 425.577 2.462 40 0 IEABHO COc1cc(CN(C)C[C@@]2(O)CCN(c3ccccn3)C2)ccc1OCCC[NH+](C)C ZINC000585274324 557218400 /nfs/dbraw/zinc/21/84/00/557218400.db2.gz VGWXHMNPAUXGOQ-DEOSSOPVSA-N 1 3 428.577 2.494 40 0 IEABHO COc1cc(CN(C)C[C@]2(O)CCN(c3ccccn3)C2)ccc1OCCC[NH+](C)C ZINC000585274326 557218494 /nfs/dbraw/zinc/21/84/94/557218494.db2.gz VGWXHMNPAUXGOQ-XMMPIXPASA-N 1 3 428.577 2.494 40 0 IEABHO O=C1NC2(CCN(Cc3ccccc3)CC2)C(=O)N1C1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000019699462 569230570 /nfs/dbraw/zinc/23/05/70/569230570.db2.gz NYHQWDLXMCHPEN-HXUWFJFHSA-N 1 3 426.561 2.074 40 0 IEABHO Cc1cc(N2CC[C@](O)(CNCc3cccc(OCC[NH+]4CCCCC4)c3)C2)ncn1 ZINC000585272196 557216657 /nfs/dbraw/zinc/21/66/57/557216657.db2.gz JMPFPFKWQOEUBW-DEOSSOPVSA-N 1 3 425.577 2.381 40 0 IEABHO COc1cc(CNC[C@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCCC[NH+](C)C ZINC000585273945 557218065 /nfs/dbraw/zinc/21/80/65/557218065.db2.gz UCKBTZUJXKMIHG-HSZRJFAPSA-N 1 3 432.540 2.291 40 0 IEABHO COc1cc(CN(C)C[C@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCC[NH+](C)C ZINC000585274626 568618397 /nfs/dbraw/zinc/61/83/97/568618397.db2.gz YUNUPMANZYGULT-HSZRJFAPSA-N 1 3 432.540 2.243 40 0 IEABHO COc1cc(CN(C)C[C@@]2(O)CCN(c3ccc(F)cn3)C2)ccc1OCC[NH+](C)C ZINC000585274632 568618343 /nfs/dbraw/zinc/61/83/43/568618343.db2.gz YUNUPMANZYGULT-QHCPKHFHSA-N 1 3 432.540 2.243 40 0 IEABHO CC(C)NC(=O)[C@@H]1C[N@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@H]2NC(=O)CN ZINC000247977347 569206693 /nfs/dbraw/zinc/20/66/93/569206693.db2.gz GFBYBDVHHHAIFG-FBILRYNDSA-N 1 3 434.584 2.392 40 0 IEABHO CC(C)NC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)C[C@@]12CCc1ccccc1[C@H]2NC(=O)CN ZINC000247977347 569206694 /nfs/dbraw/zinc/20/66/94/569206694.db2.gz GFBYBDVHHHAIFG-FBILRYNDSA-N 1 3 434.584 2.392 40 0 IEABHO CNc1nc(C2CC[NH2+]CC2)nc2c1CCN(C(=O)c1ccccc1OCCN(C)C)C2 ZINC000019710917 556874809 /nfs/dbraw/zinc/87/48/09/556874809.db2.gz IQJBROUVCIBHBA-UHFFFAOYSA-N 1 3 438.576 2.124 40 0 IEABHO CN(Cc1cccc(OCC[NH+]2CCCCC2)c1)C[C@@]1(O)CCN(c2ncccn2)C1 ZINC000585271432 557214548 /nfs/dbraw/zinc/21/45/48/557214548.db2.gz FRHWUGMGTFGKQZ-DEOSSOPVSA-N 1 3 425.577 2.415 40 0 IEABHO CC(C)NCC(=O)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)C[NH2+]C(C)C)cc2)cc1 ZINC000001580998 555704159 /nfs/dbraw/zinc/70/41/59/555704159.db2.gz GSFHVBVBBLUMGE-UHFFFAOYSA-N 1 3 446.573 2.392 40 0 IEABHO O=C(NC[C@@H]1CCC[NH2+]C1)[C@@H]1CN(Cc2ccccc2)C[C@]12CCc1ccccc1C(=O)N2 ZINC000072334410 556906887 /nfs/dbraw/zinc/90/68/87/556906887.db2.gz JHTWEIXKVHWHKG-SSEPRJSISA-N 1 3 446.595 2.349 40 0 IEABHO O[C@@]1(CNCc2cccc(OCC[NH+]3CCCCC3)c2)CCCN(c2ncccn2)C1 ZINC000585270791 568617234 /nfs/dbraw/zinc/61/72/34/568617234.db2.gz BCDJJUQSDQTKNB-XMMPIXPASA-N 1 3 425.577 2.462 40 0 IEABHO C[NH+](C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)C2CCN(Cc3ccncc3)CC2)[C@H]1c1ccccc1 ZINC000257306643 568714053 /nfs/dbraw/zinc/71/40/53/568714053.db2.gz SVEAJGYIROAODI-VJBWXMMDSA-N 1 3 435.572 2.051 40 0 IEABHO O=C1NC2(CCN(CCc3ccccc3)CC2)C(=O)N1C1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000019699324 569230396 /nfs/dbraw/zinc/23/03/96/569230396.db2.gz ZVAIKVVAWIPJCN-OAQYLSRUSA-N 1 3 440.588 2.116 40 0 IEABHO