smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc2c([O-])[n-]c(=O)nc2n(C[C@H](O)[C@H](O)[C@H](O)CO)c1=O ZINC000001530324 560181382 /nfs/dbraw/zinc/18/13/82/560181382.db2.gz QCYVUUAIJUUUPI-BBVRLYRLSA-N -2 0 328.281 -3.431 10 0 in-vitro EAAERL O=P([O-])([O-])OC[C@@H]1O[C@H](n2cnc3cncnc32)[C@@H](O)[C@H]1O ZINC000002043382 685146461 /nfs/dbraw/zinc/14/64/61/685146461.db2.gz MCWDCZIDTUQRHK-GHCJXIJMSA-N -2 0 332.209 -1.445 10 0 EAAERL Cc1cn([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]2O)c(=O)[nH]c1=O ZINC000002558228 581092116 /nfs/dbraw/zinc/09/21/16/581092116.db2.gz IGWHDMPTQKSDTL-AZRUVXNYSA-N -2 0 338.209 -2.426 10 0 EAAERL Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O ZINC000003581324 210059326 /nfs/dbraw/zinc/05/93/26/210059326.db2.gz UDMBCSSLTHHNCD-ASCDQALMSA-N -2 0 347.224 -1.863 10 0 EAAERL Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2F)c(=O)[nH]c1=O ZINC000003581912 210058951 /nfs/dbraw/zinc/05/89/51/210058951.db2.gz XJQFIHYTCPKUTK-JVZYCSMKSA-N -2 0 340.200 -1.449 10 0 in-vitro EAAERL Nc1nc2c(ncn2CO[C@H](CO)COP(=O)([O-])[O-])c(=O)[nH]1 ZINC000003842667 201360842 /nfs/dbraw/zinc/36/08/42/201360842.db2.gz LSJIZCGOXSEZNF-RXMQYKEDSA-N -2 0 335.213 -1.854 10 0 EAAERL O=P([O-])([O-])OC[C@@H]1O[C@](CO)(OP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000003869689 210080514 /nfs/dbraw/zinc/08/05/14/210080514.db2.gz YXWOAJXNVLXPMU-OMMKOOBNSA-N -4 0 340.114 -2.986 10 0 EAAERL O=P([O-])([O-])OC[C@H]1O[C@](CO)(OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O ZINC000003869690 210080940 /nfs/dbraw/zinc/08/09/40/210080940.db2.gz YXWOAJXNVLXPMU-ARQDHWQXSA-N -4 0 340.114 -2.986 10 0 in-vitro EAAERL O=P([O-])([O-])OC[C@@H]1O[C@](CO)(OP(=O)([O-])[O-])[C@@H](O)[C@@H]1O ZINC000003869691 210082232 /nfs/dbraw/zinc/08/22/32/210082232.db2.gz YXWOAJXNVLXPMU-BGPJRJDNSA-N -4 0 340.114 -2.986 10 0 EAAERL O=c1[nH]cnc2c1ncn2[C@@H]1C[C@@H](O)[C@H](COP(=O)([O-])[O-])O1 ZINC000003869877 685581430 /nfs/dbraw/zinc/58/14/30/685581430.db2.gz PHNGFPPXDJJADG-VQVTYTSYSA-N -2 0 332.209 -1.123 10 0 EAAERL O=P([O-])([O-])O[C@@H]1[C@H](O)[C@H](O)[C@H](O)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000003872194 685129309 /nfs/dbraw/zinc/12/93/09/685129309.db2.gz MCKAJXMRULSUKI-JMVOWJSSSA-N -4 0 340.114 -3.601 10 0 EAAERL O=P([O-])([O-])OC[C@H]1O[C@](O)(COP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000004096204 375226996 /nfs/dbraw/zinc/22/69/96/375226996.db2.gz RNBGYGVWRKECFJ-DPYQTVNSSA-N -4 0 340.114 -2.986 10 0 endogenous,in-man EAAERL O=S(=O)([O-])N[C@H]1[C@H](O)O[C@H](COS(=O)(=O)[O-])[C@@H](O)[C@@H]1O ZINC000004096205 560193799 /nfs/dbraw/zinc/19/37/99/560193799.db2.gz DQTRACMFIGDHSN-QZABAPFNSA-N -2 0 339.300 -3.994 10 0 in-vitro EAAERL O=S(=O)([O-])N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COS(=O)(=O)[O-])O[C@@H]1O ZINC000004096206 685131184 /nfs/dbraw/zinc/13/11/84/685131184.db2.gz DQTRACMFIGDHSN-UKFBFLRUSA-N -2 0 339.300 -3.994 10 0 in-vivo EAAERL Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1CO ZINC000004096272 210118589 /nfs/dbraw/zinc/11/85/89/210118589.db2.gz BTIWPBKNTZFNRI-XLPZGREQSA-N -2 0 337.225 -1.925 10 0 in-vitro EAAERL O=P([O-])([O-])O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H]1OP(=O)([O-])[O-] ZINC000004096300 571684865 /nfs/dbraw/zinc/68/48/65/571684865.db2.gz MCKAJXMRULSUKI-CNWJWELYSA-N -4 0 340.114 -3.601 10 0 endogenous,in-man EAAERL Nc1ncnc2ncn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)c21 ZINC000004096400 560194079 /nfs/dbraw/zinc/19/40/79/560194079.db2.gz NVOIXARBSSLBAS-KQYNXXCUSA-N -2 0 347.224 -1.863 10 0 in-vitro EAAERL O=C([O-])Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cn1 ZINC000004096415 571685465 /nfs/dbraw/zinc/68/54/65/571685465.db2.gz RDQUQBHPMYFYMX-PEBGCTIMSA-N -3 0 338.209 -1.761 10 0 endogenous,in-man EAAERL O=C1CCN([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)C(=O)N1 ZINC000004096482 415317260 /nfs/dbraw/zinc/31/72/60/415317260.db2.gz NBWDKGJHOHJBRJ-XVFCMESISA-N -2 0 326.198 -2.516 10 0 in-vitro EAAERL O=P([O-])([O-])OC[C@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000004096484 560194191 /nfs/dbraw/zinc/19/41/91/560194191.db2.gz PLJAVYDLNJODGD-ZKMHSNTISA-N -2 0 334.214 -3.727 10 0 in-vitro EAAERL O=P([O-])([O-])OC[C@@H](CO)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000004096485 560194169 /nfs/dbraw/zinc/19/41/69/560194169.db2.gz PLJAVYDLNJODGD-XIBIAKPJSA-N -2 0 334.214 -3.727 10 0 in-vitro EAAERL O=P([O-])([O-])OC[C@H](O)CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000004096517 560194181 /nfs/dbraw/zinc/19/41/81/560194181.db2.gz VFHNNRXYOUPLDR-XIBIAKPJSA-N -2 0 334.214 -3.727 10 0 in-vitro EAAERL Nc1c(C(=O)[O-])ncn1[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]1O ZINC000004096533 571685682 /nfs/dbraw/zinc/68/56/82/571685682.db2.gz XFVULMDJZXYMSG-ZIYNGMLESA-N -3 0 339.197 -2.108 10 0 endogenous,in-man EAAERL Nc1nc2c(c(=O)[nH]1)N=C([C@H](O)[C@H](O)COP(=O)([O-])[O-])CN2 ZINC000004096962 571685501 /nfs/dbraw/zinc/68/55/01/571685501.db2.gz PLSQMGZYOGSOCE-XINAWCOVSA-N -2 0 335.213 -2.319 10 0 endogenous,in-man EAAERL Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])C(=O)[C@H]1O ZINC000004097311 560194601 /nfs/dbraw/zinc/19/46/01/560194601.db2.gz VTZWDWJFPLLWGN-XMRAEQSQSA-N -2 0 345.208 -1.655 10 0 in-vitro EAAERL O=C([O-])[C@H](COP(=O)([O-])[O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000004099149 560196431 /nfs/dbraw/zinc/19/64/31/560196431.db2.gz RJDBNSZFZDWPFL-SDHGWXRISA-N -3 0 348.197 -3.635 10 0 in-vitro,metabolite EAAERL O=C([O-])[C@@H](COP(=O)([O-])[O-])O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O ZINC000004099150 560196445 /nfs/dbraw/zinc/19/64/45/560196445.db2.gz RJDBNSZFZDWPFL-SAYMMRJXSA-N -3 0 348.197 -3.635 10 0 in-vitro,metabolite EAAERL Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O ZINC000004514065 685045413 /nfs/dbraw/zinc/04/54/13/685045413.db2.gz LNQVTSROQXJCDD-WDHZHIADSA-N -2 0 347.224 -1.863 10 0 EAAERL Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@H]1O ZINC000004514067 210209988 /nfs/dbraw/zinc/20/99/88/210209988.db2.gz LNQVTSROQXJCDD-HGOUYRHRSA-N -2 0 347.224 -1.863 10 0 EAAERL Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]1O ZINC000004514071 685045553 /nfs/dbraw/zinc/04/55/53/685045553.db2.gz LNQVTSROQXJCDD-CMEPRQAFSA-N -2 0 347.224 -1.863 10 0 EAAERL Nc1ncnc2c1ncn2[C@@H]1O[C@@H](CO)[C@@H](OP(=O)([O-])[O-])[C@@H]1O ZINC000004514075 210210069 /nfs/dbraw/zinc/21/00/69/210210069.db2.gz LNQVTSROQXJCDD-FCIPNVEPSA-N -2 0 347.224 -1.863 10 0 EAAERL O=c1[nH]cnc2c1ncn2[C@@H]1C[C@H](O)[C@H](COP(=O)([O-])[O-])O1 ZINC000004531685 686420083 /nfs/dbraw/zinc/42/00/83/686420083.db2.gz PHNGFPPXDJJADG-ACZMJKKPSA-N -2 0 332.209 -1.123 10 0 EAAERL O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@H](COP(=O)([O-])[O-])O1 ZINC000004531686 686420118 /nfs/dbraw/zinc/42/01/18/686420118.db2.gz PHNGFPPXDJJADG-LYFYHCNISA-N -2 0 332.209 -1.123 10 0 EAAERL O=c1[nH]cnc2c1ncn2[C@H]1C[C@@H](O)[C@H](COP(=O)([O-])[O-])O1 ZINC000004531687 686420112 /nfs/dbraw/zinc/42/01/12/686420112.db2.gz PHNGFPPXDJJADG-DSYKOEDSSA-N -2 0 332.209 -1.123 10 0 EAAERL O=S(=O)([O-])N[C@@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1OS(=O)(=O)[O-] ZINC000004545939 304768217 /nfs/dbraw/zinc/76/82/17/304768217.db2.gz AJBMJMMLWNUEAC-FPRJBGLDSA-N -2 0 339.300 -3.994 10 0 EAAERL O=S(=O)([O-])N[C@@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1OS(=O)(=O)[O-] ZINC000004545941 304768203 /nfs/dbraw/zinc/76/82/03/304768203.db2.gz AJBMJMMLWNUEAC-AIECOIEWSA-N -2 0 339.300 -3.994 10 0 EAAERL O=P([O-])([O-])O[C@H]1C(O)[C@@H](OP(=O)([O-])[O-])[C@@H](O)C(O)[C@H]1O ZINC000004556542 210220799 /nfs/dbraw/zinc/22/07/99/210220799.db2.gz PUVHMWJJTITUGO-LTRXMHSKSA-N -4 0 340.114 -3.601 10 0 EAAERL O=P([O-])([O-])O[C@H]1C(O)[C@@H](OP(=O)([O-])[O-])[C@H](O)C(O)[C@H]1O ZINC000004556543 210221092 /nfs/dbraw/zinc/22/10/92/210221092.db2.gz PUVHMWJJTITUGO-KMSFHJIMSA-N -4 0 340.114 -3.601 10 0 EAAERL O=P([O-])([O-])O[C@H]1C(O)[C@H](OP(=O)([O-])[O-])[C@@H](O)C(O)[C@H]1O ZINC000004556544 685045560 /nfs/dbraw/zinc/04/55/60/685045560.db2.gz PUVHMWJJTITUGO-FTVRWGKQSA-N -4 0 340.114 -3.601 10 0 EAAERL O=P([O-])([O-])O[C@H]1C(O)[C@H](OP(=O)([O-])[O-])[C@H](O)C(O)[C@H]1O ZINC000004556545 685151930 /nfs/dbraw/zinc/15/19/30/685151930.db2.gz PUVHMWJJTITUGO-ZVBZILSASA-N -4 0 340.114 -3.601 10 0 EAAERL O=c1[nH]c(=O)n([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cc1F ZINC000004802156 685155799 /nfs/dbraw/zinc/15/57/99/685155799.db2.gz RNBMPPYRHNWTMA-FJDLHZNMSA-N -2 0 342.172 -2.596 10 0 EAAERL O=c1[nH]c(=O)n([C@H]2O[C@@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)cc1F ZINC000004802158 685155865 /nfs/dbraw/zinc/15/58/65/685155865.db2.gz RNBMPPYRHNWTMA-GCJQMDKQSA-N -2 0 342.172 -2.596 10 0 EAAERL Nc1ncnc2c1ncn2[C@@H]1C[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O ZINC000004972237 685156365 /nfs/dbraw/zinc/15/63/65/685156365.db2.gz ZLHJFTIXCUYZSQ-MTSNSDSCSA-N -2 0 345.252 -1.199 10 0 EAAERL O=C([O-])CCCC(=O)NCCO[P@](=O)([O-])OC[C@H](O)CO ZINC000005112892 685178229 /nfs/dbraw/zinc/17/82/29/685178229.db2.gz RAZUCOBCARABRL-MRVPVSSYSA-N -2 0 329.242 -1.156 10 0 EAAERL O=C([O-])CCCC(=O)NCCO[P@](=O)([O-])OC[C@@H](O)CO ZINC000005112894 685178421 /nfs/dbraw/zinc/17/84/21/685178421.db2.gz RAZUCOBCARABRL-QMMMGPOBSA-N -2 0 329.242 -1.156 10 0 EAAERL O=P([O-])([O-])OC[C@@H]1O[C@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O ZINC000005543746 685084678 /nfs/dbraw/zinc/08/46/78/685084678.db2.gz MCWDCZIDTUQRHK-WHQQTDPMSA-N -2 0 332.209 -1.445 10 0 EAAERL O=P([O-])([O-])OC[C@@H]1O[C@H](n2cnc3cncnc32)[C@@H](O)[C@@H]1O ZINC000005543749 685084877 /nfs/dbraw/zinc/08/48/77/685084877.db2.gz MCWDCZIDTUQRHK-ODHVRURNSA-N -2 0 332.209 -1.445 10 0 EAAERL O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2F)cc1F ZINC000006090976 581098163 /nfs/dbraw/zinc/09/81/63/581098163.db2.gz FEEBOLVDMGNROC-BYPJNBLXSA-N -2 0 344.163 -1.619 10 0 EAAERL Nc1nc(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)cc1F ZINC000006091150 560205080 /nfs/dbraw/zinc/20/50/80/560205080.db2.gz OPBLKWSMVCXQNV-RRKCRQDMSA-N -2 0 325.189 -1.278 10 0 in-vitro EAAERL O=c1[nH]cnc2c1ncn2[C@H]1O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O ZINC000008613165 685248573 /nfs/dbraw/zinc/24/85/73/685248573.db2.gz GRSZFWQUAKGDAV-ASCDQALMSA-N -2 0 348.208 -2.152 10 0 EAAERL O=C([O-])Cc1cn([C@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]2O)cn1 ZINC000012496701 571695324 /nfs/dbraw/zinc/69/53/24/571695324.db2.gz RDQUQBHPMYFYMX-QQRDMOCMSA-N -3 0 338.209 -1.761 10 0 endogenous,in-man EAAERL NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c1N ZINC000012501010 211393681 /nfs/dbraw/zinc/39/36/81/211393681.db2.gz NOTGFIUVDGNKRI-FJFJXFQQSA-N -2 0 338.213 -2.707 10 0 EAAERL Cc1cn([C@@H]2O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]2O)c(=O)nc1N ZINC000012501458 211393906 /nfs/dbraw/zinc/39/39/06/211393906.db2.gz NJQONZSFUKNYOY-JAGXHNFQSA-N -2 0 337.225 -2.138 10 0 EAAERL 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