smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N=C(N)Nc1nc(C[S@@](=O)CCC(=N)NS(N)(=O)=O)cs1 ZINC000006057215 219711191 /nfs/dbraw/zinc/71/11/91/219711191.db2.gz LAZSSGBZNCVJCB-HXUWFJFHSA-N 0 1 353.455 -1.142 10 0 in-vitro FAAEMN C[C@H](NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)CNC(=O)CN)C(=O)[O-] ZINC000015721412 483131503 /nfs/dbraw/zinc/13/15/03/483131503.db2.gz GFRBLKXVLQKZLF-YUMQZZPRSA-N 0 1 359.387 -3.601 10 0 FAAEMN NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)N[C@@H](C=CC[P@](=O)([O-])O)C(=O)[O-] ZINC000034215824 483285159 /nfs/dbraw/zinc/28/51/59/483285159.db2.gz BLNRPHBKOMCMBX-ABXVWLFBSA-N 0 1 351.300 -2.120 10 0 in-vitro FAAEMN C[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000039829090 483282690 /nfs/dbraw/zinc/28/26/90/483282690.db2.gz DFCIPNHFKOQAME-FXQIFTODSA-N 0 1 359.387 -3.474 10 0 FAAEMN C[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CCC(N)=O)C(=O)[O-] ZINC000039829095 482775586 /nfs/dbraw/zinc/77/55/86/482775586.db2.gz GXCSUJQOECMKPV-CIUDSAMLSA-N 0 1 373.414 -3.083 10 0 FAAEMN C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCNC(N)=[NH2+])C(=O)N[C@@H](CO)C(=O)[O-] ZINC000039831636 483691394 /nfs/dbraw/zinc/69/13/94/483691394.db2.gz INOIAEUXVVNJKA-XGEHTFHBSA-N 0 1 362.387 -3.996 10 0 FAAEMN C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])CC(N)=O)C(=O)[O-] ZINC000039832093 208367153 /nfs/dbraw/zinc/36/71/53/208367153.db2.gz JPPLRQVZMZFOSX-UWJYBYFXSA-N 0 1 366.374 -1.789 10 0 FAAEMN O=C(N[C@H]1C[NH2+][C@H](C(=O)NCc2nn[n-]n2)C1)c1ccc2c(c1)OCO2 ZINC000067603577 483727445 /nfs/dbraw/zinc/72/74/45/483727445.db2.gz HUJVNRCVGPYPEF-ZJUUUORDSA-N 0 1 359.346 -1.295 10 0 FAAEMN CC(C)[C@H](N)C(=O)OC[C@H](O)COCn1cnc2c1nc(N)[nH]c2=O ZINC000077301553 571207087 /nfs/dbraw/zinc/20/70/87/571207087.db2.gz RNBGQKJHNTUYCU-BDAKNGLRSA-N 0 1 354.367 -1.437 10 0 in-vitro FAAEMN CC(C)[C@@H](N)C(=O)OC[C@@H](O)COCn1cnc2c1nc(N)[nH]c2=O ZINC000077301558 483585759 /nfs/dbraw/zinc/58/57/59/483585759.db2.gz RNBGQKJHNTUYCU-DTWKUNHWSA-N 0 1 354.367 -1.437 10 0 in-vitro FAAEMN COCCNc1nc(NC[C@H](O)COC)nc(NC[C@H](O)COC)n1 ZINC000083911680 658865556 /nfs/dbraw/zinc/86/55/56/658865556.db2.gz BGVKTCKOSFRGLZ-QWRGUYRKSA-N 0 1 360.415 -1.232 10 0 FAAEMN COCCNc1nc(NC[C@@H](O)COC)nc(NC[C@@H](O)COC)n1 ZINC000083911692 658865781 /nfs/dbraw/zinc/86/57/81/658865781.db2.gz BGVKTCKOSFRGLZ-GHMZBOCLSA-N 0 1 360.415 -1.232 10 0 FAAEMN C[C@@H](O)C[N@H+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C[C@H]1C ZINC000106099975 482655968 /nfs/dbraw/zinc/65/59/68/482655968.db2.gz XSCAEUVOJKUHIM-GHMZBOCLSA-N 0 1 350.423 -1.153 10 0 FAAEMN C[C@@H](O)C[N@@H+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C[C@H]1C ZINC000106099975 482655961 /nfs/dbraw/zinc/65/59/61/482655961.db2.gz XSCAEUVOJKUHIM-GHMZBOCLSA-N 0 1 350.423 -1.153 10 0 FAAEMN C[C@@H](O)C[N@H+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C[C@@H]1C ZINC000106099978 482656711 /nfs/dbraw/zinc/65/67/11/482656711.db2.gz XSCAEUVOJKUHIM-WDEREUQCSA-N 0 1 350.423 -1.153 10 0 FAAEMN C[C@@H](O)C[N@@H+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C[C@@H]1C ZINC000106099978 482656705 /nfs/dbraw/zinc/65/67/05/482656705.db2.gz XSCAEUVOJKUHIM-WDEREUQCSA-N 0 1 350.423 -1.153 10 0 FAAEMN CC[C@H](O)C[NH+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)CC1 ZINC000173454967 482756157 /nfs/dbraw/zinc/75/61/57/482756157.db2.gz HIRPVZFDYCFWRR-NSHDSACASA-N 0 1 350.423 -1.151 10 0 FAAEMN CC[C@H](O)CN1CCN(Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)CC1 ZINC000173454967 482756150 /nfs/dbraw/zinc/75/61/50/482756150.db2.gz HIRPVZFDYCFWRR-NSHDSACASA-N 0 1 350.423 -1.151 10 0 FAAEMN CC[C@@H](O)C[NH+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)CC1 ZINC000173454979 482756126 /nfs/dbraw/zinc/75/61/26/482756126.db2.gz HIRPVZFDYCFWRR-LLVKDONJSA-N 0 1 350.423 -1.151 10 0 FAAEMN CC[C@@H](O)CN1CCN(Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)CC1 ZINC000173454979 482756120 /nfs/dbraw/zinc/75/61/20/482756120.db2.gz HIRPVZFDYCFWRR-LLVKDONJSA-N 0 1 350.423 -1.151 10 0 FAAEMN Cc1nc([C@@H]2CN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CCO2)n[nH]1 ZINC000173668202 272805268 /nfs/dbraw/zinc/80/52/68/272805268.db2.gz LVFKDWGNEBYLIU-NSHDSACASA-N 0 1 374.405 -1.066 10 0 FAAEMN Cc1nc([C@H]2CN(CCn3cnc4c3c(=O)n(C)c(=O)n4C)CCO2)n[nH]1 ZINC000173668212 483515414 /nfs/dbraw/zinc/51/54/14/483515414.db2.gz LVFKDWGNEBYLIU-LLVKDONJSA-N 0 1 374.405 -1.066 10 0 FAAEMN Cc1nc([C@@H]2CN(Cc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)CCO2)n[nH]1 ZINC000173668638 483669054 /nfs/dbraw/zinc/66/90/54/483669054.db2.gz IIFXYMGDJHVRSF-VIFPVBQESA-N 0 1 360.378 -1.040 10 0 FAAEMN Cc1nc([C@H]2CN(Cc3nc4c([nH]3)n(C)c(=O)n(C)c4=O)CCO2)n[nH]1 ZINC000173668648 483669061 /nfs/dbraw/zinc/66/90/61/483669061.db2.gz IIFXYMGDJHVRSF-SECBINFHSA-N 0 1 360.378 -1.040 10 0 FAAEMN CC(C)N1CCO[C@H](CN2CCN(C(=O)Cn3ncn(C)c3=O)CC2)C1 ZINC000181611619 483266036 /nfs/dbraw/zinc/26/60/36/483266036.db2.gz CPDMLFSVDYKBPS-OAHLLOKOSA-N 0 1 366.466 -1.165 10 0 FAAEMN CC(C)N1CCO[C@@H](CN2CCN(C(=O)Cn3ncn(C)c3=O)CC2)C1 ZINC000181611641 483266396 /nfs/dbraw/zinc/26/63/96/483266396.db2.gz CPDMLFSVDYKBPS-HNNXBMFYSA-N 0 1 366.466 -1.165 10 0 FAAEMN C[C@H](O)C[N@H+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C[C@H]1C ZINC000247871760 483606285 /nfs/dbraw/zinc/60/62/85/483606285.db2.gz XSCAEUVOJKUHIM-MNOVXSKESA-N 0 1 350.423 -1.153 10 0 FAAEMN C[C@H](O)C[N@@H+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C[C@H]1C ZINC000247871760 483606280 /nfs/dbraw/zinc/60/62/80/483606280.db2.gz XSCAEUVOJKUHIM-MNOVXSKESA-N 0 1 350.423 -1.153 10 0 FAAEMN C[C@H](O)C[N@H+]1CCN(Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C[C@H]1C ZINC000247871760 483606274 /nfs/dbraw/zinc/60/62/74/483606274.db2.gz XSCAEUVOJKUHIM-MNOVXSKESA-N 0 1 350.423 -1.153 10 0 FAAEMN C[C@H](O)C[N@H+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C[C@@H]1C ZINC000247871766 483606216 /nfs/dbraw/zinc/60/62/16/483606216.db2.gz XSCAEUVOJKUHIM-QWRGUYRKSA-N 0 1 350.423 -1.153 10 0 FAAEMN C[C@H](O)C[N@@H+]1CCN(Cc2nc3c([n-]2)n(C)c(=O)n(C)c3=O)C[C@@H]1C ZINC000247871766 483606208 /nfs/dbraw/zinc/60/62/08/483606208.db2.gz XSCAEUVOJKUHIM-QWRGUYRKSA-N 0 1 350.423 -1.153 10 0 FAAEMN C[C@H](O)C[N@H+]1CCN(Cc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)C[C@@H]1C ZINC000247871766 483606199 /nfs/dbraw/zinc/60/61/99/483606199.db2.gz XSCAEUVOJKUHIM-QWRGUYRKSA-N 0 1 350.423 -1.153 10 0 FAAEMN COC[C@@H](N)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000262023228 272806564 /nfs/dbraw/zinc/80/65/64/272806564.db2.gz DDBHMIUDUHKVSZ-GFCCVEGCSA-N 0 1 356.404 -1.281 10 0 FAAEMN COC[C@H](N)C(=O)Nc1cccc(S(=O)(=O)N2CCNC(=O)C2)c1 ZINC000262023232 483308664 /nfs/dbraw/zinc/30/86/64/483308664.db2.gz DDBHMIUDUHKVSZ-LBPRGKRZSA-N 0 1 356.404 -1.281 10 0 FAAEMN COC[C@H](N)C(=O)N1CCN(S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)CC1 ZINC000262219148 483310181 /nfs/dbraw/zinc/31/01/81/483310181.db2.gz FNJLYIZXLCUZIS-AVGNSLFASA-N 0 1 364.468 -1.542 10 0 FAAEMN COC[C@@H](N)C(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000262219150 483310223 /nfs/dbraw/zinc/31/02/23/483310223.db2.gz FNJLYIZXLCUZIS-FRRDWIJNSA-N 0 1 364.468 -1.542 10 0 FAAEMN COC[C@H](N)C(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000262219151 483309961 /nfs/dbraw/zinc/30/99/61/483309961.db2.gz FNJLYIZXLCUZIS-UPJWGTAASA-N 0 1 364.468 -1.542 10 0 FAAEMN COC[C@H](N)C(=O)N1CCN(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000262219152 483309316 /nfs/dbraw/zinc/30/93/16/483309316.db2.gz FNJLYIZXLCUZIS-XQQFMLRXSA-N 0 1 364.468 -1.542 10 0 FAAEMN COC[C@@H](N)C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1 ZINC000262232046 483309749 /nfs/dbraw/zinc/30/97/49/483309749.db2.gz GYMOZUIZDGRZOB-CYBMUJFWSA-N 0 1 371.463 -1.377 10 0 FAAEMN COC[C@H](N)C(=O)NCCS(=O)(=O)N1CCN(c2ccccn2)CC1 ZINC000262232052 483309843 /nfs/dbraw/zinc/30/98/43/483309843.db2.gz GYMOZUIZDGRZOB-ZDUSSCGKSA-N 0 1 371.463 -1.377 10 0 FAAEMN COC[C@@H](N)C(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 ZINC000262375703 657879016 /nfs/dbraw/zinc/87/90/16/657879016.db2.gz XFUONLUIYCXHLV-CYBMUJFWSA-N 0 1 350.423 -1.065 10 0 FAAEMN COC[C@H](N)C(=O)N1CCN(c2cc(N3CCOCC3)ncn2)CC1 ZINC000262375704 657878937 /nfs/dbraw/zinc/87/89/37/657878937.db2.gz XFUONLUIYCXHLV-ZDUSSCGKSA-N 0 1 350.423 -1.065 10 0 FAAEMN CC[N@@H+](CC(=O)[O-])C1CC(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000262456646 483309824 /nfs/dbraw/zinc/30/98/24/483309824.db2.gz HVTWVGQECXGTKN-UHFFFAOYSA-N 0 1 374.419 -1.700 10 0 FAAEMN CC[N@@H+](CC(=O)[O-])C1CC(NS(=O)(=O)CCNS(=O)(=O)CC)C1 ZINC000262456733 272806932 /nfs/dbraw/zinc/80/69/32/272806932.db2.gz ICTUEYCDINDGHK-UHFFFAOYSA-N 0 1 371.481 -1.217 10 0 FAAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)CNS(=O)(=O)c2cn(C)cn2)C1 ZINC000262702275 657931394 /nfs/dbraw/zinc/93/13/94/657931394.db2.gz IJZZTWRLXWPFIL-UHFFFAOYSA-N 0 1 373.435 -1.248 10 0 FAAEMN CC[N@@H+](CC(=O)[O-])C1CC(NC(=O)CNS(=O)(=O)c2cnn(C)c2)C1 ZINC000262703198 657893201 /nfs/dbraw/zinc/89/32/01/657893201.db2.gz IRTIGIKYCHLGQJ-UHFFFAOYSA-N 0 1 373.435 -1.248 10 0 FAAEMN CCN1CCN(CC(=O)NC2CC([N@@H+](CC)CC(=O)[O-])C2)C(=O)C1=O ZINC000262721767 657931438 /nfs/dbraw/zinc/93/14/38/657931438.db2.gz QCHNHEZAPZAJSX-UHFFFAOYSA-N 0 1 354.407 -1.269 10 0 FAAEMN COCCN1C[C@H](C(=O)N2CCO[C@H](C[N@@H+](C)CC(=O)[O-])C2)CC1=O ZINC000262905584 482967218 /nfs/dbraw/zinc/96/72/18/482967218.db2.gz IWIRXLSZCSGXNS-CHWSQXEVSA-N 0 1 357.407 -1.275 10 0 FAAEMN COCCN1C[C@H](C(=O)N2CCO[C@@H](C[N@@H+](C)CC(=O)[O-])C2)CC1=O ZINC000262905587 482968331 /nfs/dbraw/zinc/96/83/31/482968331.db2.gz IWIRXLSZCSGXNS-OLZOCXBDSA-N 0 1 357.407 -1.275 10 0 FAAEMN COCCN1C[C@@H](C(=O)N2CCO[C@H](C[N@@H+](C)CC(=O)[O-])C2)CC1=O ZINC000262905589 482967384 /nfs/dbraw/zinc/96/73/84/482967384.db2.gz IWIRXLSZCSGXNS-QWHCGFSZSA-N 0 1 357.407 -1.275 10 0 FAAEMN COCCN1C[C@@H](C(=O)N2CCO[C@@H](C[N@@H+](C)CC(=O)[O-])C2)CC1=O ZINC000262905591 482967627 /nfs/dbraw/zinc/96/76/27/482967627.db2.gz IWIRXLSZCSGXNS-STQMWFEESA-N 0 1 357.407 -1.275 10 0 FAAEMN CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O ZINC000584605869 483283555 /nfs/dbraw/zinc/28/35/55/483283555.db2.gz KUHCDMJKNYYXIR-RWRJDSDZSA-N 0 1 359.427 -2.539 10 0 FAAEMN C[C@@H](O)[C@H](NC(=O)N[C@@H](CC(N)=O)c1nc([C@@H]([NH3+])CO)no1)C(=O)[O-] ZINC000616580959 483375336 /nfs/dbraw/zinc/37/53/36/483375336.db2.gz HFOBENSCBRZVSP-LKXGYXEUSA-N 0 1 360.327 -2.889 10 0 FAAEMN