smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(N2CCC[N@@H+](CC3CCN(C(=O)Cc4nonc4C)CC3)CC2)cc1 ZINC000072338557 524405820 /nfs/dbraw/zinc/40/58/20/524405820.db2.gz BPKNKBSWLFYJTG-UHFFFAOYSA-N 1 1 427.549 2.380 40 10 IECBMO C[C@@]1(CO)CN(C(=O)c2ccc(Cl)cc2)C[C@@H]2C[N@@H+](Cc3ccccc3O)CCN21 ZINC000514289938 556625411 /nfs/dbraw/zinc/62/54/11/556625411.db2.gz QLDHPONJORGGSV-REWPJTCUSA-N 1 1 429.948 2.439 40 10 biogenic,in-vitro IECBMO COc1ccc(N2CCC(O)(C[N@H+]3CCOC[C@](O)(COc4ccccc4)C3)CC2)cc1 ZINC000585285999 568618911 /nfs/dbraw/zinc/61/89/11/568618911.db2.gz GJYUCJCZSIRVRC-VWLOTQADSA-N 1 1 442.556 2.169 40 10 IECBMO COc1ccccc1/C=C1\SC(=S)N(CCC(=O)NCCC[NH+]2CCOCC2)C1=O ZINC000008819325 556849039 /nfs/dbraw/zinc/84/90/39/556849039.db2.gz LRMRGFYVVOHQCL-SDXDJHTJSA-N 1 1 449.598 2.125 40 10 IECBMO CCN(CC)c1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@H](C)C4)nc3C2)c(O)c1 ZINC000072347176 556918236 /nfs/dbraw/zinc/91/82/36/556918236.db2.gz LWMCMKXYLRAPCU-IAGOWNOFSA-N 1 1 441.576 2.494 40 10 IECBMO COc1ccc(N2CCN(C3=[NH+][C@H](c4cccnc4)n4c(=O)cc(C)nc4N3)CC2)cc1 ZINC000009265101 557182721 /nfs/dbraw/zinc/18/27/21/557182721.db2.gz ZATHWRDPUXKWMD-NRFANRHFSA-N 1 1 431.500 2.106 40 10 IECBMO COc1ccc(N2CCN(C3=[NH+][C@@H](c4cccnc4)n4c(=O)cc(C)nc4N3)CC2)cc1 ZINC000009265107 557182888 /nfs/dbraw/zinc/18/28/88/557182888.db2.gz ZATHWRDPUXKWMD-OAQYLSRUSA-N 1 1 431.500 2.106 40 10 IECBMO COc1ccc(N2CCC[N@@H+](CC3CCN(C(=O)[C@H](C)Cn4cncn4)CC3)CC2)cc1 ZINC000072338573 524406822 /nfs/dbraw/zinc/40/68/22/524406822.db2.gz OPHWKCNWTPOXST-HXUWFJFHSA-N 1 1 440.592 2.374 40 10 IECBMO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(N4CCOCC4)cc2)C3)C[C@H](C)O1 ZINC000072347256 556918329 /nfs/dbraw/zinc/91/83/29/556918329.db2.gz RLXWCABERUBTKK-HDICACEKSA-N 1 1 439.560 2.191 40 10 IECBMO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(N4CCOCC4)cc2)C3)C[C@H](C)O1 ZINC000072347256 556918331 /nfs/dbraw/zinc/91/83/31/556918331.db2.gz RLXWCABERUBTKK-HDICACEKSA-N 1 1 439.560 2.191 40 10 IECBMO CCN(CC)c1ccc(C[N@H+]2CCc3c(=O)[nH]c(N4C[C@@H](C)O[C@@H](C)C4)nc3C2)c(O)c1 ZINC000012117763 520894581 /nfs/dbraw/zinc/89/45/81/520894581.db2.gz LWMCMKXYLRAPCU-CALCHBBNSA-N 1 1 441.576 2.494 40 10 IECBMO COc1ccc(N2CCC[N@@H+](CC3CCN(C(=O)[C@H](C)N4CCCC4=O)CC3)CC2)cc1 ZINC000072338560 524405682 /nfs/dbraw/zinc/40/56/82/524405682.db2.gz YQBBWXJXEMLCDY-FQEVSTJZSA-N 1 1 442.604 2.457 40 10 IECBMO C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(N4CCOCC4)cc2)C3)C[C@H](C)O1 ZINC000072347257 556918283 /nfs/dbraw/zinc/91/82/83/556918283.db2.gz RLXWCABERUBTKK-ROUUACIJSA-N 1 1 439.560 2.191 40 10 IECBMO C[C@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(N4CCOCC4)cc2)C3)C[C@H](C)O1 ZINC000072347257 556918285 /nfs/dbraw/zinc/91/82/85/556918285.db2.gz RLXWCABERUBTKK-ROUUACIJSA-N 1 1 439.560 2.191 40 10 IECBMO CCN(CC)c1ccc(C[N@@H+]2CCc3c(nc(N4CCOCC4)[nH]c3=O)C2)c(OC)c1 ZINC000012117787 520895975 /nfs/dbraw/zinc/89/59/75/520895975.db2.gz YLWSDXYFWWDKBD-UHFFFAOYSA-N 1 1 427.549 2.020 40 10 IECBMO CCN(CC)c1ccc(C[N@H+]2CCc3c(nc(N4CCOCC4)[nH]c3=O)C2)c(OC)c1 ZINC000012117787 520895984 /nfs/dbraw/zinc/89/59/84/520895984.db2.gz YLWSDXYFWWDKBD-UHFFFAOYSA-N 1 1 427.549 2.020 40 10 IECBMO COc1ccc(N2CCC[N@@H+](CC3CCN(C(=O)[C@@H](C)Cn4cncn4)CC3)CC2)cc1 ZINC000072338569 524405436 /nfs/dbraw/zinc/40/54/36/524405436.db2.gz OPHWKCNWTPOXST-FQEVSTJZSA-N 1 1 440.592 2.374 40 10 IECBMO COCCn1nnnc1[C@H](c1ccc(N(C)C)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019584871 557501263 /nfs/dbraw/zinc/50/12/63/557501263.db2.gz KCWDMWWTJKXNGW-QHCPKHFHSA-N 1 1 435.576 2.293 40 10 IECBMO COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)N3CC[NH+](C)CC3)C2=O)cc1 ZINC000020227386 557001020 /nfs/dbraw/zinc/00/10/20/557001020.db2.gz IPKHSELUQKYGDD-VKAVYKQESA-N 1 1 447.582 2.229 40 10 IECBMO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@H+](Cc2ccc(N4CCOCC4)cc2)C3)C[C@@H](C)O1 ZINC000072347258 556918251 /nfs/dbraw/zinc/91/82/51/556918251.db2.gz RLXWCABERUBTKK-QZTJIDSGSA-N 1 1 439.560 2.191 40 10 IECBMO C[C@@H]1CN(c2nc3c(c(=O)[nH]2)CC[N@@H+](Cc2ccc(N4CCOCC4)cc2)C3)C[C@@H](C)O1 ZINC000072347258 556918255 /nfs/dbraw/zinc/91/82/55/556918255.db2.gz RLXWCABERUBTKK-QZTJIDSGSA-N 1 1 439.560 2.191 40 10 IECBMO COc1ccc(N2CC[N@H+](CC3(O)CCN(c4cccc(C)c4)CC3)[C@@H](C(N)=O)C2)cc1 ZINC000257328017 557122665 /nfs/dbraw/zinc/12/26/65/557122665.db2.gz XDTZFBVOLJCIKJ-HSZRJFAPSA-N 1 1 438.572 2.011 40 10 IECBMO COc1ccc(N2CC[N@@H+](CC3(O)CCN(c4cccc(C)c4)CC3)[C@@H](C(N)=O)C2)cc1 ZINC000257328017 557122669 /nfs/dbraw/zinc/12/26/69/557122669.db2.gz XDTZFBVOLJCIKJ-HSZRJFAPSA-N 1 1 438.572 2.011 40 10 IECBMO O=C(c1ccc(Cl)cc1)N1C[C@@H]2COCCN2C2(C[NH+](Cc3ccccc3O)C2)C1 ZINC000604381030 557236175 /nfs/dbraw/zinc/23/61/75/557236175.db2.gz BZSJMNHQZKZBQR-HXUWFJFHSA-N 1 1 427.932 2.457 40 10 biogenic,in-vitro IECBMO COc1ccc(N2CCC[N@@H+](CC3CCN(C(=O)CN4CCCC4=O)CC3)CC2)cc1 ZINC000072338559 524406155 /nfs/dbraw/zinc/40/61/55/524406155.db2.gz NQAFHJXLWBEODS-UHFFFAOYSA-N 1 1 428.577 2.068 40 10 IECBMO CN(C(=O)c1c[nH]nc1[C@@H]1CCCN(C(=O)CC[NH+]2CCOCC2)C1)c1ccccc1 ZINC000257248628 568687867 /nfs/dbraw/zinc/68/78/67/568687867.db2.gz JEMYDJYVAVGPED-GOSISDBHSA-N 1 1 425.533 2.115 40 10 IECBMO O=C(CCN1C(=O)/C(=C\c2ccccc2F)SC1=S)NCCC[NH+]1CCOCC1 ZINC000033413883 526476552 /nfs/dbraw/zinc/47/65/52/526476552.db2.gz JXTUGRUBLYQQIT-SAPNQHFASA-N 1 1 437.562 2.256 40 10 IECBMO Cc1ccc(O)c(C[N@@H+]2C[C@H](C(=O)NC(C)C)[C@@H](c3ccnc(N4CCOCC4)n3)C2)c1 ZINC000019133587 556705079 /nfs/dbraw/zinc/70/50/79/556705079.db2.gz JCJHGIHACMYQJC-PMACEKPBSA-N 1 1 439.560 2.067 40 10 IECBMO COCCn1nnnc1[C@@H](c1ccc(N(C)C)cc1)N1CC[NH+](Cc2ccccc2)CC1 ZINC000019584873 557501166 /nfs/dbraw/zinc/50/11/66/557501166.db2.gz KCWDMWWTJKXNGW-HSZRJFAPSA-N 1 1 435.576 2.293 40 10 IECBMO COc1ccc(N2CCC[N@@H+](CC3CCN(C(=O)[C@@H](C)N4CCCC4=O)CC3)CC2)cc1 ZINC000072338561 524406567 /nfs/dbraw/zinc/40/65/67/524406567.db2.gz YQBBWXJXEMLCDY-HXUWFJFHSA-N 1 1 442.604 2.457 40 10 IECBMO O=C(CN1C(=O)/C(=C/C=C/c2ccccc2)SC1=S)NCCC[NH+]1CCOCC1 ZINC000008820371 556220410 /nfs/dbraw/zinc/22/04/10/556220410.db2.gz UIWGERGGZNOFIG-PZLZUMHWSA-N 1 1 431.583 2.283 40 10 IECBMO COc1ccc(N2CC[N@H+](CC3(O)CCN(c4cccc(C)c4)CC3)[C@H](C(N)=O)C2)cc1 ZINC000257328018 557122414 /nfs/dbraw/zinc/12/24/14/557122414.db2.gz XDTZFBVOLJCIKJ-QHCPKHFHSA-N 1 1 438.572 2.011 40 10 IECBMO COc1ccc(N2CC[N@@H+](CC3(O)CCN(c4cccc(C)c4)CC3)[C@H](C(N)=O)C2)cc1 ZINC000257328018 557122417 /nfs/dbraw/zinc/12/24/17/557122417.db2.gz XDTZFBVOLJCIKJ-QHCPKHFHSA-N 1 1 438.572 2.011 40 10 IECBMO COc1ccc(N2CCC(O)(C[N@H+]3CCOC[C@@](O)(COc4ccccc4)C3)CC2)cc1 ZINC000585285997 568618817 /nfs/dbraw/zinc/61/88/17/568618817.db2.gz GJYUCJCZSIRVRC-RUZDIDTESA-N 1 1 442.556 2.169 40 10 IECBMO CN(C(=O)c1c[nH]nc1[C@H]1CCCN(C(=O)CC[NH+]2CCOCC2)C1)c1ccccc1 ZINC000257248629 568687837 /nfs/dbraw/zinc/68/78/37/568687837.db2.gz JEMYDJYVAVGPED-SFHVURJKSA-N 1 1 425.533 2.115 40 10 IECBMO