smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [NH3+][C@@H](CCN[C@@H](CC[N@@H+]1CC[C@@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000001530133 372761231 /nfs/dbraw/zinc/76/12/31/372761231.db2.gz KRGPXXHMOXVMMM-XHNCKOQMSA-N -1 1 303.315 -1.620 10 0 in-vitro DAAEMM [NH3+][C@@H](CCN[C@@H](CC[N@H+]1CC[C@@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000001530133 372761239 /nfs/dbraw/zinc/76/12/39/372761239.db2.gz KRGPXXHMOXVMMM-XHNCKOQMSA-N -1 1 303.315 -1.620 10 0 in-vitro DAAEMM CO[C@@H]1CC[C@@H]([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000408288111 372871938 /nfs/dbraw/zinc/87/19/38/372871938.db2.gz VLXZRFJTJKSCOQ-RKDXNWHRSA-N -1 1 317.367 -1.070 10 0 DAAEMM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-][C@@H]1CCNC1=O ZINC000594793526 372992995 /nfs/dbraw/zinc/99/29/95/372992995.db2.gz ZBVPPYYURABTJA-SSDOTTSWSA-N -1 1 302.312 -1.247 10 0 DAAEMM CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000005431340 373071338 /nfs/dbraw/zinc/07/13/38/373071338.db2.gz GLPFVICFSGSZMF-BDAKNGLRSA-N -1 1 311.298 -2.321 10 0 DAAEMM CC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-] ZINC000005431340 373071347 /nfs/dbraw/zinc/07/13/47/373071347.db2.gz GLPFVICFSGSZMF-BDAKNGLRSA-N -1 1 311.298 -2.321 10 0 DAAEMM Nc1ncnc2c1ncn2C[C@H](CO)OC[P@](=O)([O-])O ZINC000002572659 373326252 /nfs/dbraw/zinc/32/62/52/373326252.db2.gz FRPXSOOHWNMLPH-ZCFIWIBFSA-N -1 1 303.215 -1.079 10 0 DAAEMM NC(=O)CC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)[O-] ZINC000039803986 373616602 /nfs/dbraw/zinc/61/66/02/373616602.db2.gz XKBASPWPBXNVLQ-WDSKDSINSA-N -1 1 317.302 -3.860 10 0 DAAEMM Cc1nc2c(=O)[n-]c(N)nc2n([C@H]2C[C@@H](O)[C@@H](CO)O2)c1=O ZINC000022062892 373669788 /nfs/dbraw/zinc/66/97/88/373669788.db2.gz JLRZYRWHZVUTAV-FSDSQADBSA-N -1 1 309.282 -1.989 10 0 DAAEMM C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)[O-] ZINC000028631204 373677588 /nfs/dbraw/zinc/67/75/88/373677588.db2.gz UIQGJYUEQDOODF-KCJUWKMLSA-N -1 1 309.322 -1.033 10 0 DAAEMM CO[C@H]1CC[C@@H]([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000408288108 263232180 /nfs/dbraw/zinc/23/21/80/263232180.db2.gz VLXZRFJTJKSCOQ-BDAKNGLRSA-N -1 1 317.367 -1.070 10 0 DAAEMM COC[C@@]1(C(=O)[O-])CN(S(=O)(=O)c2ncc[nH]2)CCO1 ZINC000711566497 969057909 /nfs/dbraw/zinc/05/79/09/969057909.db2.gz WWBXBBADZPVJJG-SNVBAGLBSA-N -1 1 305.312 -1.100 10 0 DAAEMM C[N@H+]1CC[C@](O)(CNS(=O)(=O)c2n[n-]cc2C(=O)[O-])C1 ZINC000702593381 977094813 /nfs/dbraw/zinc/09/48/13/977094813.db2.gz LKMXGPDICBUVNA-JTQLQIEISA-N -1 1 304.328 -1.547 10 0 DAAEMM C[N@H+]1CC[C@@](O)(CNS(=O)(=O)c2n[n-]cc2C(=O)[O-])C1 ZINC000702593383 977094887 /nfs/dbraw/zinc/09/48/87/977094887.db2.gz LKMXGPDICBUVNA-SNVBAGLBSA-N -1 1 304.328 -1.547 10 0 DAAEMM [NH3+][C@H](CCN[C@@H](CC[N@@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000071756248 191024886 /nfs/dbraw/zinc/02/48/86/191024886.db2.gz KRGPXXHMOXVMMM-VGMNWLOBSA-N -1 1 303.315 -1.620 10 0 in-vitro DAAEMM [NH3+][C@H](CCN[C@@H](CC[N@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000071756248 191024888 /nfs/dbraw/zinc/02/48/88/191024888.db2.gz KRGPXXHMOXVMMM-VGMNWLOBSA-N -1 1 303.315 -1.620 10 0 in-vitro DAAEMM O=C([O-])CNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1 ZINC000004095138 181072711 /nfs/dbraw/zinc/07/27/11/181072711.db2.gz GVCTYSKUHKXJDZ-DTWKUNHWSA-N -1 1 323.309 -2.084 10 0 DAAEMM [NH3+][C@H](CC[NH2+][C@@H](CC[N@H+]1CC[C@@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000014613556 372865327 /nfs/dbraw/zinc/86/53/27/372865327.db2.gz KRGPXXHMOXVMMM-HRDYMLBCSA-N -1 1 303.315 -1.620 10 0 in-vitro DAAEMM [NH3+][C@H](CCN[C@@H](CC[N@H+]1CC[C@@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000014613556 372865341 /nfs/dbraw/zinc/86/53/41/372865341.db2.gz KRGPXXHMOXVMMM-HRDYMLBCSA-N -1 1 303.315 -1.620 10 0 in-vitro DAAEMM C[C@@H]1OCC[C@H]1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000270675243 372888669 /nfs/dbraw/zinc/88/86/69/372888669.db2.gz XDNUIDALVVRYLD-JGVFFNPUSA-N -1 1 303.340 -1.460 10 0 DAAEMM Nc1nc2c(c(=O)[n-]1)N(O)[C@@](O)([C@H](O)[C@@H](O)CO)[C@@H](O)N2O ZINC000261499205 571863812 /nfs/dbraw/zinc/86/38/12/571863812.db2.gz XWORXFNMQCQKKK-UZOSCTHNSA-N -1 1 321.246 -4.110 10 0 endogenous,in-vitro DAAEMM COC[C@]1(C(=O)[O-])CN(S(=O)(=O)c2ncc[nH]2)CCO1 ZINC000711566493 969057649 /nfs/dbraw/zinc/05/76/49/969057649.db2.gz WWBXBBADZPVJJG-JTQLQIEISA-N -1 1 305.312 -1.100 10 0 DAAEMM C[N@H+]1CC[C@](O)(C[N-]S(=O)(=O)c2cc(C(=O)[O-])no2)C1 ZINC000705793511 977293393 /nfs/dbraw/zinc/29/33/93/977293393.db2.gz JMACITIRBFYIQH-JTQLQIEISA-N -1 1 305.312 -1.282 10 0 DAAEMM Nc1ncnc2c1ncn2CCO[C@@H](CO)C[P@](=O)([O-])O ZINC000072177434 191071286 /nfs/dbraw/zinc/07/12/86/191071286.db2.gz MCIUNNRAKBGSML-ZETCQYMHSA-N -1 1 317.242 -1.036 10 0 DAAEMM C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)CN)C(=O)[O-] ZINC000004899561 299208244 /nfs/dbraw/zinc/20/82/44/299208244.db2.gz VOVHFLIEWMHDOB-YUMQZZPRSA-N -1 1 300.315 -2.358 10 0 DAAEMM Cn1cc(S(=O)(=O)[N-]C[C@H]2CCC[C@H]2O)c(=O)n(C)c1=O ZINC000089166316 372817286 /nfs/dbraw/zinc/81/72/86/372817286.db2.gz DYOKHZDRXYVQNR-RKDXNWHRSA-N -1 1 317.367 -1.477 10 0 DAAEMM CO[C@@H]1CC[C@H]([N-]S(=O)(=O)c2cn(C)c(=O)n(C)c2=O)C1 ZINC000408288109 372853358 /nfs/dbraw/zinc/85/33/58/372853358.db2.gz VLXZRFJTJKSCOQ-DTWKUNHWSA-N -1 1 317.367 -1.070 10 0 DAAEMM Cn1cc(S(=O)(=O)[N-][C@@H]2CCCNC2=O)c(=O)n(C)c1=O ZINC000051156877 372930813 /nfs/dbraw/zinc/93/08/13/372930813.db2.gz JRYOLBAOSVQUJD-SSDOTTSWSA-N -1 1 316.339 -2.359 10 0 DAAEMM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-][C@H]1CCNC1=O ZINC000594793527 372993688 /nfs/dbraw/zinc/99/36/88/372993688.db2.gz ZBVPPYYURABTJA-ZETCQYMHSA-N -1 1 302.312 -1.247 10 0 DAAEMM C[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)[O-] ZINC000028631199 373677870 /nfs/dbraw/zinc/67/78/70/373677870.db2.gz UIQGJYUEQDOODF-LDYMZIIASA-N -1 1 309.322 -1.033 10 0 DAAEMM C[C@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)CN)C(=O)[O-] ZINC000028631201 373678228 /nfs/dbraw/zinc/67/82/28/373678228.db2.gz UIQGJYUEQDOODF-GZMMTYOYSA-N -1 1 309.322 -1.033 10 0 DAAEMM C[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@@H]1CCCO1 ZINC000028327348 409455991 /nfs/dbraw/zinc/45/59/91/409455991.db2.gz OOGQUGFQAFLTER-IUCAKERBSA-N -1 1 317.367 -1.070 10 0 DAAEMM Cn1cc(S(=O)(=O)[N-]C2CC(CO)C2)c(=O)n(C)c1=O ZINC000660149838 409653388 /nfs/dbraw/zinc/65/33/88/409653388.db2.gz SRPJXJAZOMEXIH-UHFFFAOYSA-N -1 1 303.340 -1.867 10 0 DAAEMM NC(=[NH2+])N[C@@H]1[C@@H](O)[C@H](N)[C@@H](O)[C@H](O)[C@H]1OP(=O)([O-])[O-] ZINC000004099090 560196443 /nfs/dbraw/zinc/19/64/43/560196443.db2.gz YFFQDNQRUIYSNO-FUHDGFEASA-N -1 1 300.208 -4.260 10 0 in-vitro DAAEMM Nc1nc2c(ncn2CC[NH2+]CCP(=O)([O-])[O-])c(=O)[nH]1 ZINC000095580468 185381341 /nfs/dbraw/zinc/38/13/41/185381341.db2.gz ZTILQVANOINXDE-UHFFFAOYSA-N -1 1 302.231 -1.531 10 0 DAAEMM C[C@H]1OCC[C@@H]1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000270675245 372889515 /nfs/dbraw/zinc/88/95/15/372889515.db2.gz XDNUIDALVVRYLD-SFYZADRCSA-N -1 1 303.340 -1.460 10 0 DAAEMM CCOC(=O)c1c[nH]nc1S(=O)(=O)[N-]CCOCCO ZINC000052925628 372919706 /nfs/dbraw/zinc/91/97/06/372919706.db2.gz HENRNONQVPXFPJ-UHFFFAOYSA-N -1 1 307.328 -1.126 10 0 DAAEMM C[C@H](NC(=O)[C@@](C)(N)NC(=O)CCC[P@@H](=O)CO)C(=O)[O-] ZINC000144201357 373737783 /nfs/dbraw/zinc/73/77/83/373737783.db2.gz WVMOUNHZCMWRGY-CPCISQLKSA-N -1 1 323.286 -1.344 10 0 DAAEMM C[C@@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@@H]1CCCO1 ZINC000028327344 409457669 /nfs/dbraw/zinc/45/76/69/409457669.db2.gz OOGQUGFQAFLTER-BDAKNGLRSA-N -1 1 317.367 -1.070 10 0 DAAEMM [NH2+]=C(CNC=O)N[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000004096483 571685765 /nfs/dbraw/zinc/68/57/65/571685765.db2.gz PMCOGCVKOAOZQM-XVFCMESISA-N -1 1 313.203 -3.145 10 0 endogenous,in-man DAAEMM Nc1nc2c(c(=O)[n-]1)N(O)[C@@](O)([C@@H](O)[C@H](O)CO)[C@@H](O)N2O ZINC000261499206 571863673 /nfs/dbraw/zinc/86/36/73/571863673.db2.gz XWORXFNMQCQKKK-WJRUXINOSA-N -1 1 321.246 -4.110 10 0 endogenous,in-vitro DAAEMM C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)CO)C(=O)[O-] ZINC000090697297 185309806 /nfs/dbraw/zinc/30/98/06/185309806.db2.gz KIDUGJNRCWCIGB-XAMCCFCMSA-N -1 1 318.330 -3.095 10 0 DAAEMM Cn1c2c(nc(N)[n-]c2=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1=O ZINC000004770644 181149560 /nfs/dbraw/zinc/14/95/60/181149560.db2.gz HPKQEMIXSLRGJU-UUOKFMHZSA-N -1 1 313.270 -3.383 10 0 DAAEMM COCCNC(=O)NC(=O)CSc1nc(N)cc(=O)[n-]1 ZINC000006618201 181361673 /nfs/dbraw/zinc/36/16/73/181361673.db2.gz VENGMOVHXZQVHV-UHFFFAOYSA-N -1 1 301.328 -1.084 10 0 DAAEMM Nc1ncnc2c1ncn2C[C@@H](CO)OC[P@](=O)([O-])O ZINC000001842571 372761195 /nfs/dbraw/zinc/76/11/95/372761195.db2.gz FRPXSOOHWNMLPH-LURJTMIESA-N -1 1 303.215 -1.079 10 0 DAAEMM [NH3+][C@H](CCN[C@H](CC[N@@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000038863482 373316220 /nfs/dbraw/zinc/31/62/20/373316220.db2.gz KRGPXXHMOXVMMM-HLTSFMKQSA-N -1 1 303.315 -1.620 10 0 in-vitro DAAEMM [NH3+][C@H](CCN[C@H](CC[N@H+]1CC[C@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000038863482 373316228 /nfs/dbraw/zinc/31/62/28/373316228.db2.gz KRGPXXHMOXVMMM-HLTSFMKQSA-N -1 1 303.315 -1.620 10 0 in-vitro DAAEMM C[C@H]([N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O)[C@H]1CCCO1 ZINC000028327359 409456399 /nfs/dbraw/zinc/45/63/99/409456399.db2.gz OOGQUGFQAFLTER-DTWKUNHWSA-N -1 1 317.367 -1.070 10 0 DAAEMM NC(=O)CC[C@H](N)C(=O)NCC(=O)N1CCC[C@H]1C(=O)[O-] ZINC000004899748 303247594 /nfs/dbraw/zinc/24/75/94/303247594.db2.gz NSORZJXKUQFEKL-YUMQZZPRSA-N -1 1 300.315 -2.229 10 0 DAAEMM O=C([O-])CNC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@H]1CCC(=O)N1 ZINC000003010479 545783702 /nfs/dbraw/zinc/78/37/02/545783702.db2.gz GVCTYSKUHKXJDZ-RKDXNWHRSA-N -1 1 323.309 -2.084 10 0 DAAEMM Nc1nc2c(c(=O)[n-]1)N(O)[C@@](O)([C@H](O)[C@H](O)CO)[C@@H](O)N2O ZINC000261499204 571863682 /nfs/dbraw/zinc/86/36/82/571863682.db2.gz XWORXFNMQCQKKK-MZTXDZDPSA-N -1 1 321.246 -4.110 10 0 endogenous,in-vitro DAAEMM C[N@H+]1CC[C@@](O)(C[N-]S(=O)(=O)c2cc(C(=O)[O-])no2)C1 ZINC000705793512 977293848 /nfs/dbraw/zinc/29/38/48/977293848.db2.gz JMACITIRBFYIQH-SNVBAGLBSA-N -1 1 305.312 -1.282 10 0 DAAEMM O=c1[nH]cnc2c1ncn2C[C@@H](O)COC[P@](=O)([O-])O ZINC000073219945 191294319 /nfs/dbraw/zinc/29/43/19/191294319.db2.gz NUPKGLREIXDUDS-ZCFIWIBFSA-N -1 1 304.199 -1.368 10 0 DAAEMM [NH3+][C@H](CCN[C@H](CC[N@@H+]1CC[C@@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000014613558 372779210 /nfs/dbraw/zinc/77/92/10/372779210.db2.gz KRGPXXHMOXVMMM-IWSPIJDZSA-N -1 1 303.315 -1.620 10 0 in-vitro DAAEMM [NH3+][C@H](CCN[C@H](CC[N@H+]1CC[C@@H]1C(=O)[O-])C(=O)[O-])C(=O)[O-] ZINC000014613558 372779217 /nfs/dbraw/zinc/77/92/17/372779217.db2.gz KRGPXXHMOXVMMM-IWSPIJDZSA-N -1 1 303.315 -1.620 10 0 in-vitro DAAEMM Cn1cc(S(=O)(=O)[N-]C[C@@H]2CCC[C@@H]2O)c(=O)n(C)c1=O ZINC000089166313 372816723 /nfs/dbraw/zinc/81/67/23/372816723.db2.gz DYOKHZDRXYVQNR-IUCAKERBSA-N -1 1 317.367 -1.477 10 0 DAAEMM C[C@H]1OCC[C@H]1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000270675241 372887075 /nfs/dbraw/zinc/88/70/75/372887075.db2.gz XDNUIDALVVRYLD-HTQZYQBOSA-N -1 1 303.340 -1.460 10 0 DAAEMM CC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000005431342 373072791 /nfs/dbraw/zinc/07/27/91/373072791.db2.gz GLPFVICFSGSZMF-IUCAKERBSA-N -1 1 311.298 -2.321 10 0 DAAEMM CC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-] ZINC000005431342 373072806 /nfs/dbraw/zinc/07/28/06/373072806.db2.gz GLPFVICFSGSZMF-IUCAKERBSA-N -1 1 311.298 -2.321 10 0 DAAEMM NC(=O)CCS(=O)(=O)CCSc1nc(N)cc(=O)[n-]1 ZINC000037022652 182862269 /nfs/dbraw/zinc/86/22/69/182862269.db2.gz FJNSZBPONUQCPQ-UHFFFAOYSA-N -1 1 306.369 -1.266 10 0 DAAEMM O=c1[n-]c2c([nH]1)n([C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c(=O)[nH]c2=O ZINC000013517438 574413317 /nfs/dbraw/zinc/41/33/17/574413317.db2.gz MFGPUMDDJCTHOI-UMMCILCDSA-N -1 1 300.227 -3.682 10 0 endogenous,in-man DAAEMM COc1ccc2c(c1)O[C@]1(OC[C@H](O)[C@@H](O)[C@@H]1O)C(=O)N2[O-] ZINC000222092047 662637091 /nfs/dbraw/zinc/63/70/91/662637091.db2.gz KQHIMZKAXJCFNV-UKKREREHSA-N -1 1 313.262 -1.381 10 0 DAAEMM C[C@H](NC(=O)[C@H](C)NC(=O)[C@H]([NH3+])CC[P@](C)(=O)[O-])C(=O)[O-] ZINC000005882912 299223498 /nfs/dbraw/zinc/22/34/98/299223498.db2.gz GINJFDRNADDBIN-BIIVOSGPSA-N -1 1 323.286 -1.302 10 0 DAAEMM C[C@@H]1OCC[C@@H]1[N-]S(=O)(=O)c1cn(C)c(=O)n(C)c1=O ZINC000270675247 372889057 /nfs/dbraw/zinc/88/90/57/372889057.db2.gz XDNUIDALVVRYLD-YUMQZZPRSA-N -1 1 303.340 -1.460 10 0 DAAEMM N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NCC(=O)NCC(=O)[O-] ZINC000316045115 373082861 /nfs/dbraw/zinc/08/28/61/373082861.db2.gz HGDLDQXERGZMHU-QMMMGPOBSA-N -1 1 311.294 -1.715 10 0 DAAEMM Nc1nc2c(sc(=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[n-]1 ZINC000022066938 182307849 /nfs/dbraw/zinc/30/78/49/182307849.db2.gz TZYVRXZQAWPIAB-MZBXMOAISA-N -1 1 316.295 -2.660 10 0 DAAEMM Nc1nc2c(sc(=O)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[n-]1 ZINC000022066935 182307947 /nfs/dbraw/zinc/30/79/47/182307947.db2.gz TZYVRXZQAWPIAB-GQYMXDDXSA-N -1 1 316.295 -2.660 10 0 in-vitro DAAEMM Nc1nc2c(c(=O)[n-]1)N(O)[C@@](O)([C@@H](O)[C@@H](O)CO)[C@@H](O)N2O ZINC000031970473 574414060 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