smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=c1ccc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c([O-])cc2o1 ZINC000000047505 209389485 /nfs/dbraw/zinc/38/94/85/209389485.db2.gz XHCADAYNFIFUHF-DIAXPKBXSA-N -1 3 340.284 -1.323 40 0 EAABHM COc1c(O)cc2c(c1[O-])[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1OC2=O ZINC000000389665 415157988 /nfs/dbraw/zinc/15/79/88/415157988.db2.gz YWJXCIXBAKGUKZ-SIOUWEMCSA-N -1 3 328.273 -1.201 40 0 EAABHM CCOC(=O)C(Cc1c[nH]c(=O)[n-]c1=O)(NC(C)=O)C(=O)OCC ZINC000001708263 374237622 /nfs/dbraw/zinc/23/76/22/374237622.db2.gz BQARUKYCEDGKGA-UHFFFAOYSA-N -1 3 341.320 -1.393 40 0 EAABHM O=c1[n-]cnc2c1nc(N1CCCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000003983873 210097317 /nfs/dbraw/zinc/09/73/17/210097317.db2.gz ONFXBIPJPAWLNU-YTDXRRJTSA-N -1 3 337.336 -1.669 40 0 EAABHM O=c1[n-]cnc2c1nc(N1CCCC1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000003983876 304814664 /nfs/dbraw/zinc/81/46/64/304814664.db2.gz ONFXBIPJPAWLNU-OJPPFWEXSA-N -1 3 337.336 -1.669 40 0 EAABHM CC(=O)N[C@H]1[C@H](NC(=O)C[C@H](N)C(=O)[O-])O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000004096453 210119599 /nfs/dbraw/zinc/11/95/99/210119599.db2.gz YTTRPBWEMMPYSW-HRRFRDKFSA-N -1 3 335.313 -4.152 40 0 endogenous,in-man EAABHM O=C1N[C@@H]2[C@@H](c3cc4c(c([O-])c31)OCO4)[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O ZINC000004097654 304682896 /nfs/dbraw/zinc/68/28/96/304682896.db2.gz VREZDOWOLGNDPW-ALTGWBOUSA-N -1 3 325.273 -2.226 40 0 biogenic,in-vitro EAABHM COc1c(O)cc2c(c1[O-])[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1OC2=O ZINC000004104805 414826671 /nfs/dbraw/zinc/82/66/71/414826671.db2.gz YWJXCIXBAKGUKZ-CBKJRJJYSA-N -1 3 328.273 -1.201 40 0 biogenic,in-vitro EAABHM COc1c(O)cc2c(c1[O-])[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000004104806 286187017 /nfs/dbraw/zinc/18/70/17/286187017.db2.gz YWJXCIXBAKGUKZ-DWZLZECDSA-N -1 3 328.273 -1.201 40 0 biogenic,in-vitro EAABHM COC(=O)c1cn([C@H]2CO[C@H]3[C@@H]2OC[C@@H]3[N-]S(C)(=O)=O)nn1 ZINC000004260937 210153646 /nfs/dbraw/zinc/15/36/46/210153646.db2.gz PPRMMTGMRWLFHW-AXTSPUMRSA-N -1 3 332.338 -1.679 40 0 biogenic,in-vitro EAABHM N[C@@H](CCCC[NH3+])C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)[O-] ZINC000004899464 303376086 /nfs/dbraw/zinc/37/60/86/303376086.db2.gz GCMWRRQAKQXDED-IUCAKERBSA-N -1 3 332.357 -2.007 40 0 EAABHM N[C@@H](CCCC[NH3+])C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000004899777 374241147 /nfs/dbraw/zinc/24/11/47/374241147.db2.gz LCMWVZLBCUVDAZ-IUCAKERBSA-N -1 3 332.357 -2.007 40 0 EAABHM Cn1c(N)nc2c([n-]c(=O)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=S ZINC000005030522 374243622 /nfs/dbraw/zinc/24/36/22/374243622.db2.gz COFAYHUVZNKQBC-FHTXDIHVSA-N -1 3 329.338 -2.014 40 0 EAABHM Cn1c(N)nc2c([n-]c(=O)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c1=S ZINC000005030523 210367503 /nfs/dbraw/zinc/36/75/03/210367503.db2.gz COFAYHUVZNKQBC-CMFQWLGBSA-N -1 3 329.338 -2.014 40 0 EAABHM O=c1[n-]c(=O)n([C@H]2O[C@@H](CF)[C@@H](O)[C@H]2O)cc1Br ZINC000005496715 374242945 /nfs/dbraw/zinc/24/29/45/374242945.db2.gz ONUVAOQZEVZTLW-FJDLHZNMSA-N -1 3 325.090 -1.112 40 0 EAABHM O=c1[n-]c(=O)n([C@@H]2O[C@@H](CF)[C@@H](O)[C@H]2O)cc1Br ZINC000005496716 374242608 /nfs/dbraw/zinc/24/26/08/374242608.db2.gz ONUVAOQZEVZTLW-LENIQADQSA-N -1 3 325.090 -1.112 40 0 EAABHM O=c1[n-]c(=O)n([C@H]2O[C@@H](CF)[C@@H](O)[C@@H]2O)cc1Br ZINC000005496717 374243729 /nfs/dbraw/zinc/24/37/29/374243729.db2.gz ONUVAOQZEVZTLW-GCJQMDKQSA-N -1 3 325.090 -1.112 40 0 EAABHM O=c1[n-]c(=O)n([C@@H]2O[C@@H](CF)[C@@H](O)[C@@H]2O)cc1Br ZINC000005496718 374243707 /nfs/dbraw/zinc/24/37/07/374243707.db2.gz ONUVAOQZEVZTLW-SKHQTKALSA-N -1 3 325.090 -1.112 40 0 EAABHM O=C1OC[C@@]23CC(=O)[C@](O)(c4oc(CO)cc(=O)c4[O-])[C@@H](C[C@H]12)O3 ZINC000005639795 374245488 /nfs/dbraw/zinc/24/54/88/374245488.db2.gz RWGQGHBQZAGYRO-FAKVXJJRSA-N -1 3 338.268 -1.301 40 0 EAABHM O=C1OC[C@@]23CC(=O)[C@@](O)(c4oc(CO)cc(=O)c4[O-])[C@@H](C[C@H]12)O3 ZINC000005639796 374246138 /nfs/dbraw/zinc/24/61/38/374246138.db2.gz RWGQGHBQZAGYRO-IPPDEUEWSA-N -1 3 338.268 -1.301 40 0 EAABHM COC(=O)[N-]C(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000005807986 374244918 /nfs/dbraw/zinc/24/49/18/374244918.db2.gz UXSFHFOZLWFQEN-DHCFDGJBSA-N -1 3 345.264 -3.356 40 0 EAABHM COC([O-])=NC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000005807986 374244912 /nfs/dbraw/zinc/24/49/12/374244912.db2.gz UXSFHFOZLWFQEN-DHCFDGJBSA-N -1 3 345.264 -3.356 40 0 EAABHM COC(=O)[N-]C(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000005807988 414826128 /nfs/dbraw/zinc/82/61/28/414826128.db2.gz UXSFHFOZLWFQEN-MPXCPUAZSA-N -1 3 345.264 -3.356 40 0 EAABHM COC([O-])=NC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O ZINC000005807988 414826123 /nfs/dbraw/zinc/82/61/23/414826123.db2.gz UXSFHFOZLWFQEN-MPXCPUAZSA-N -1 3 345.264 -3.356 40 0 EAABHM COC(=O)[N-]C(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000005807989 374245778 /nfs/dbraw/zinc/24/57/78/374245778.db2.gz UXSFHFOZLWFQEN-XIVUIJJLSA-N -1 3 345.264 -3.356 40 0 EAABHM COC([O-])=NC(=O)c1cn([C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000005807989 374245770 /nfs/dbraw/zinc/24/57/70/374245770.db2.gz UXSFHFOZLWFQEN-XIVUIJJLSA-N -1 3 345.264 -3.356 40 0 EAABHM COC(=O)[N-]C(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000005807990 414825984 /nfs/dbraw/zinc/82/59/84/414825984.db2.gz UXSFHFOZLWFQEN-HEZDBXPZSA-N -1 3 345.264 -3.356 40 0 EAABHM COC([O-])=NC(=O)c1cn([C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000005807990 414825978 /nfs/dbraw/zinc/82/59/78/414825978.db2.gz UXSFHFOZLWFQEN-HEZDBXPZSA-N -1 3 345.264 -3.356 40 0 EAABHM O=c1[n-]cnc2c1nc(Br)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000008306490 304814809 /nfs/dbraw/zinc/81/48/09/304814809.db2.gz XCAXTILLADBPII-FULWYAMNSA-N -1 3 347.125 -1.506 40 0 EAABHM O=C1N[C@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2c2cc3c(c([O-])c21)OCO3 ZINC000008659506 280301365 /nfs/dbraw/zinc/30/13/65/280301365.db2.gz VREZDOWOLGNDPW-XTVLSVQWSA-N -1 3 325.273 -2.226 40 0 EAABHM O=C1N[C@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2c2cc3c(c([O-])c21)OCO3 ZINC000008659507 296397647 /nfs/dbraw/zinc/39/76/47/296397647.db2.gz VREZDOWOLGNDPW-KSGXSPIASA-N -1 3 325.273 -2.226 40 0 EAABHM O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@H]2c2cc3c(c([O-])c21)OCO3 ZINC000008659508 296391758 /nfs/dbraw/zinc/39/17/58/296391758.db2.gz VREZDOWOLGNDPW-QHCQNRKMSA-N -1 3 325.273 -2.226 40 0 EAABHM O=c1[n-]cnc2c1nc(Br)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000009208911 304814829 /nfs/dbraw/zinc/81/48/29/304814829.db2.gz XCAXTILLADBPII-HAVMAKPUSA-N -1 3 347.125 -1.506 40 0 EAABHM O=c1[n-]c(=O)c(NC(=S)N[C@H]2[C@@H](O)[C@H](O)[C@H](CO)O[C@@H]2O)c[nH]1 ZINC000012657244 374418960 /nfs/dbraw/zinc/41/89/60/374418960.db2.gz FYJOXXMQCPXOJZ-DJFHCUHBSA-N -1 3 348.337 -3.851 40 0 EAABHM NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-] ZINC000015721895 303367270 /nfs/dbraw/zinc/36/72/70/303367270.db2.gz QIGNJJXHZZTKQI-QMMMGPOBSA-N -1 3 326.313 -3.287 40 0 EAABHM NCC(=O)NCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000015721895 303367267 /nfs/dbraw/zinc/36/72/67/303367267.db2.gz QIGNJJXHZZTKQI-QMMMGPOBSA-N -1 3 326.313 -3.287 40 0 EAABHM O=c1[n-]cnc2c1nc(N1CCCC1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000017106920 304814835 /nfs/dbraw/zinc/81/48/35/304814835.db2.gz ONFXBIPJPAWLNU-ZLGIUQBVSA-N -1 3 337.336 -1.669 40 0 EAABHM O=c1[n-]cnc2c1nc(N1CCCC1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000017106922 374876199 /nfs/dbraw/zinc/87/61/99/374876199.db2.gz ONFXBIPJPAWLNU-DTITTZBUSA-N -1 3 337.336 -1.669 40 0 EAABHM COc1nc(N[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C(C)=O)c(=O)[n-]1 ZINC000017175071 374260420 /nfs/dbraw/zinc/26/04/20/374260420.db2.gz WSXCNSWFRVAPEM-WCPLEAOBSA-N -1 3 345.308 -2.395 40 0 EAABHM COc1nc(N[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]2O)c(C(C)=O)c(=O)[n-]1 ZINC000017175072 374259165 /nfs/dbraw/zinc/25/91/65/374259165.db2.gz WSXCNSWFRVAPEM-JJMVBFHUSA-N -1 3 345.308 -2.395 40 0 EAABHM O=c1[n-]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000017703864 375154585 /nfs/dbraw/zinc/15/45/85/375154585.db2.gz XCAXTILLADBPII-FJFJXFQQSA-N -1 3 347.125 -1.506 40 0 EAABHM O=c1[n-]cnc2c1nc(Br)n2[C@H]1O[C@H](CO)[C@@H](O)[C@@H]1O ZINC000017703870 375154977 /nfs/dbraw/zinc/15/49/77/375154977.db2.gz XCAXTILLADBPII-ICKFSKTQSA-N -1 3 347.125 -1.506 40 0 EAABHM COc1c(O)cc2c(c1[O-])[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]1OC2=O ZINC000025757812 277364935 /nfs/dbraw/zinc/36/49/35/277364935.db2.gz YWJXCIXBAKGUKZ-QHJGGDKESA-N -1 3 328.273 -1.201 40 0 biogenic,in-vitro EAABHM O=c1[n-]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O ZINC000029241677 374265736 /nfs/dbraw/zinc/26/57/36/374265736.db2.gz XCAXTILLADBPII-GFRUICAKSA-N -1 3 347.125 -1.506 40 0 EAABHM O=c1[n-]cnc2c1nc(Br)n2[C@@H]1O[C@H](CO)[C@H](O)[C@H]1O ZINC000029241685 374265213 /nfs/dbraw/zinc/26/52/13/374265213.db2.gz XCAXTILLADBPII-FTWQFJAYSA-N -1 3 347.125 -1.506 40 0 EAABHM O=c1ccc2ccc([O-])c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c2o1 ZINC000031157928 375223986 /nfs/dbraw/zinc/22/39/86/375223986.db2.gz MMPBHSBVPREJQC-GCJOFGIHSA-N -1 3 340.284 -1.323 40 0 biogenic,in-vitro EAABHM O=c1[n-]c(=O)c(NC(=S)N[C@@H]2[C@@H](O)O[C@@H](CO)[C@@H](O)[C@H]2O)c[nH]1 ZINC000035878009 213051848 /nfs/dbraw/zinc/05/18/48/213051848.db2.gz FYJOXXMQCPXOJZ-MNDKRXPHSA-N -1 3 348.337 -3.851 40 0 EAABHM COc1c(O)cc2c(c1[O-])[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1OC2=O ZINC000036383807 415209309 /nfs/dbraw/zinc/20/93/09/415209309.db2.gz YWJXCIXBAKGUKZ-XODUHIJJSA-N -1 3 328.273 -1.201 40 0 biogenic,in-vitro EAABHM NCC(=O)NCC(=O)N[C@H](Cc1cnc[nH]1)C(=O)NCC(=O)[O-] ZINC000038858005 414883093 /nfs/dbraw/zinc/88/30/93/414883093.db2.gz QIGNJJXHZZTKQI-MRVPVSSYSA-N -1 3 326.313 -3.287 40 0 EAABHM NCC(=O)NCC(=O)N[C@H](Cc1c[nH]cn1)C(=O)NCC(=O)[O-] ZINC000038858005 414883084 /nfs/dbraw/zinc/88/30/84/414883084.db2.gz QIGNJJXHZZTKQI-MRVPVSSYSA-N -1 3 326.313 -3.287 40 0 EAABHM N[C@H](CCCC[NH3+])C(=O)NCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] ZINC000039820947 415155419 /nfs/dbraw/zinc/15/54/19/415155419.db2.gz LCMWVZLBCUVDAZ-BDAKNGLRSA-N -1 3 332.357 -2.007 40 0 EAABHM N[C@@H](CCCC[NH3+])C(=O)NCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000039820951 414883488 /nfs/dbraw/zinc/88/34/88/414883488.db2.gz LCMWVZLBCUVDAZ-DTWKUNHWSA-N -1 3 332.357 -2.007 40 0 EAABHM N[C@H](CCCC[NH3+])C(=O)NCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-] ZINC000039820955 414883765 /nfs/dbraw/zinc/88/37/65/414883765.db2.gz LCMWVZLBCUVDAZ-RKDXNWHRSA-N -1 3 332.357 -2.007 40 0 EAABHM O=C1N[C@@H]2[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]2c2cc3c(c([O-])c21)OCO3 ZINC000061852924 374295612 /nfs/dbraw/zinc/29/56/12/374295612.db2.gz VREZDOWOLGNDPW-YPPZGSDGSA-N -1 3 325.273 -2.226 40 0 EAABHM 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