Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000000404256 75/03/71/372750371 YKBGVTZYEHREMT-KVQBGUIXSA-N 0 267.245 CA -1.658 0 Anodyne ref CAAARN Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 in-man endogenous Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000000895113 75/10/93/372751093 OIRDTQYFTABQOQ-DEGSGYPDSA-N 0 267.245 CA -1.98 0 Anodyne ref CAAARN Nc1ncnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O in-vitro Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1 ZINC000001530600 75/41/00/372754100 VWFCHDSQECPREK-LURJTMIESA-N -2 279.189 CA -1.662 1 Anodyne mid CAAAML Nc1ccn(C[C@@H](CO)OCP(=O)([O-])[O-])c(=O)n1 fda Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1 ZINC000001530600 75/40/93/372754093 VWFCHDSQECPREK-LURJTMIESA-N -1 279.189 CA -1.662 1 Anodyne mid CAAAMM Nc1ccn(C[C@@H](CO)OC[P@](=O)([O-])O)c(=O)n1 fda Nc1ccn(C[C@@H](CO)OCP(=O)(O)O)c(=O)n1 ZINC000001530600 75/40/79/372754079 VWFCHDSQECPREK-LURJTMIESA-N -1 279.189 CA -1.662 0 Anodyne ref CAAARM Nc1ccn(C[C@@H](CO)OC[P@@](=O)([O-])O)c(=O)n1 fda O=C1N(CO)C2C(N1CO)N(CO)C(=O)N2CO ZINC000001666711 75/68/01/372756801 UUGLSEIATNSHRI-UHFFFAOYSA-N 0 262.222 CA -3.087 0 Anodyne ref CAAARN O=C1N(CO)C2C(N1CO)N(CO)C(=O)N2CO O=C(O)CCn1c(=O)[nH]c(=O)n(CCC(=O)O)c1=O ZINC000001718508 75/72/72/372757272 JCUMQTAAEUDUPK-UHFFFAOYSA-N -3 273.201 CA -2.352 1 Anodyne mid CAAAML O=C([O-])CCn1c(=O)[n-]c(=O)n(CCC(=O)[O-])c1=O O=C(O)CCn1c(=O)[nH]c(=O)n(CCC(=O)O)c1=O ZINC000001718508 75/72/71/372757271 JCUMQTAAEUDUPK-UHFFFAOYSA-N -2 273.201 CA -2.352 0 Anodyne ref CAAARL O=C([O-])CCn1c(=O)[nH]c(=O)n(CCC(=O)[O-])c1=O CC(=O)N[C@@H](C=O)[C@@H](O[C@H](C)C(=O)O)[C@H](O)[C@H](O)CO ZINC000002559333 76/18/90/372761890 SOARVSUSWULNDI-TVVSKHENSA-N -1 293.272 CA -2.738 0 Mild ref CAEARM CC(=O)N[C@@H](C=O)[C@@H](O[C@H](C)C(=O)[O-])[C@H](O)[C@H](O)CO in-vitro O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]1 ZINC000003792372 81/88/24/304818824 FIRDBEQIJQERSE-QPPQHZFASA-N 0 264.184 CA -1.578 0 Anodyne ref CAAARN O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)[nH]1 in-vitro O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O ZINC000003803652 76/64/00/372766400 XRASPMIURGNCCH-UHFFFAOYSA-N -4 272.09 CA -1.115 3 Anodyne high CAAAHL O=P([O-])([O-])C(O)(Cn1ccnc1)P(=O)([O-])[O-] fda Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000003832269 65/64/82/373656482 HDZZVAMISRMYHH-KCGFPETGSA-N 1 266.257 CA -1.375 1 Anodyne mid CAAAMO Nc1[nH+]cnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O in-vivo Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000003832269 65/64/63/373656463 HDZZVAMISRMYHH-KCGFPETGSA-N 1 266.257 CA -1.375 0 Anodyne ref CAAARO Nc1ncnc2c1ccn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O in-vivo O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O ZINC000003861121 41/20/19/574412019 YDONNITUKPKTIG-UHFFFAOYSA-N -6 299.049 CA -1.306 3 Anodyne high CAAAHL O=P([O-])([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-] in-man endogenous Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)C2(F)F)c(=O)n1 ZINC000003872673 76/86/34/372768634 SDUQYLNIPVEERB-JSKYLQRQSA-N 0 263.2 CA -1.289 0 Anodyne ref CAAARN Nc1ccn([C@@H]2O[C@@H](CO)[C@H](O)C2(F)F)c(=O)n1 Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000003875977 83/08/13/373830813 HBUBKKRHXORPQB-UUOKFMHZSA-N 0 285.235 CA -1.841 0 Anodyne ref CAAARN Nc1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O in-vivo OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O ZINC000004095887 76/76/46/372767646 NEZJDVYDSZTRFS-YBXAARCKSA-N 0 256.254 CA -1.135 0 Anodyne ref CAAARN OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O in-vitro NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 ZINC000004096036 93/07/48/169930748 JLEBZPBDRKPWTD-TURQNECASA-O 1 255.25 CA -2.315 0 Anodyne ref CAAARO NC(=O)c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 in-man endogenous O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O ZINC000004521256 77/11/05/372771105 OXHDYFKENBXUEM-UHFFFAOYSA-N -5 263.079 CA -1.357 3 Anodyne high CAAAHL O=C([O-])CN(CP(=O)([O-])[O-])CP(=O)([O-])[O-] in-vitro O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O ZINC000004521256 77/10/97/372771097 OXHDYFKENBXUEM-UHFFFAOYSA-N -3 263.079 CA -1.357 2 Anodyne low CAAALL O=C([O-])CN(CP(=O)([O-])O)C[P@@](=O)([O-])O in-vitro O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O ZINC000004521256 77/10/86/372771086 OXHDYFKENBXUEM-UHFFFAOYSA-N -3 263.079 CA -1.357 2 Anodyne low CAAALL O=C([O-])CN(CP(=O)([O-])O)C[P@](=O)([O-])O in-vitro Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 ZINC000005161895 07/26/00/170072600 MIAKOEWBCMPCQR-GCHJQGSQSA-N 0 271.269 CA -1.552 0 Clean ref CACARN Nc1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 in-vitro CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 ZINC000005996572 16/60/50/170166050 LZCNWAXLJWBRJE-ZOQUXTDFSA-N 0 257.246 CA -2.103 0 Anodyne ref CAAARN CNc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 O=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O ZINC000006090947 17/49/50/170174950 MVORBLZUGBSUNB-XLPZGREQSA-N 0 256.214 CA -2.01 0 Anodyne ref CAAARN O=Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1F ZINC000006090974 17/49/81/170174981 FHIDNBAQOFJWCA-MNCSTQPFSA-N -1 262.193 CA -2.713 3 Anodyne high CAAAHM O=c1[n-]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1F in-vitro O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1F ZINC000006090974 17/49/79/170174979 FHIDNBAQOFJWCA-MNCSTQPFSA-N 0 262.193 CA -2.713 0 Anodyne ref CAAARN O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1F in-vitro Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000006585367 21/62/71/170216271 NYHBQMYGNKIUIF-FJFJXFQQSA-N 0 283.244 CA -2.687 0 Anodyne ref CAAARN Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 in-vitro biogenic O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000012493443 78/85/31/372788531 VGONTNSXDCQUGY-RRKCRQDMSA-N -1 252.23 CA -1.24 3 Anodyne high CAAAHM O=c1[n-]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 in-man endogenous O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 ZINC000012493443 78/85/22/372788522 VGONTNSXDCQUGY-RRKCRQDMSA-N 0 252.23 CA -1.24 0 Anodyne ref CAAARN O=c1[nH]cnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 in-man endogenous CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 ZINC000013543159 57/16/72/545571672 ZBDDPUHBOFHFRK-KQYNXXCUSA-N -1 299.287 CA -2.995 1 Anodyne mid CAABMM CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[n-]c(=O)c21 CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 ZINC000013543159 57/16/70/545571670 ZBDDPUHBOFHFRK-KQYNXXCUSA-N 0 299.287 CA -2.995 1 Anodyne mid CAABMN CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2nc(N)[nH]c(=O)c21 ZINC000013543159 57/16/60/545571660 ZBDDPUHBOFHFRK-KQYNXXCUSA-N 0 299.287 CA -2.995 0 Anodyne ref CAABRN CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2[nH]c(N)nc(=O)c21 Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)C2(F)F)c(=O)n1 ZINC000017175898 50/18/39/303501839 SDUQYLNIPVEERB-UBKIQSJTSA-N 0 263.2 CA -1.289 0 Anodyne ref CAAARN Nc1ccn([C@@H]2O[C@@H](CO)[C@@H](O)C2(F)F)c(=O)n1 Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 ZINC000018279854 50/22/15/303502215 SDUQYLNIPVEERB-QPPQHZFASA-N 0 263.2 CA -1.289 0 Anodyne ref CAAARN Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(=O)n1 fda O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O ZINC000019364242 06/63/75/304066375 KCXVZYZYPLLWCC-UHFFFAOYSA-N -4 292.244 CA -2.071 1 Anodyne mid CAAAML O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-] fda O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O ZINC000019364242 06/63/69/304066369 KCXVZYZYPLLWCC-UHFFFAOYSA-N -3 292.244 CA -2.071 0 Anodyne ref CAAARL O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-] fda O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O ZINC000019366122 79/81/95/372798195 URDCARMUOSMFFI-UHFFFAOYSA-N -3 278.261 CA -2.163 3 Anodyne high CAAAHL O=C([O-])CN(CCO)CCN(CC(=O)[O-])CC(=O)[O-] O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O ZINC000019366122 79/81/89/372798189 URDCARMUOSMFFI-UHFFFAOYSA-N -2 278.261 CA -2.163 1 Anodyne mid CAAAML O=C([O-])CN(CC[N@H+](CCO)CC(=O)[O-])CC(=O)[O-] O=C(O)CN(CCO)CCN(CC(=O)O)CC(=O)O ZINC000019366122 79/81/80/372798180 URDCARMUOSMFFI-UHFFFAOYSA-N -3 278.261 CA -2.163 0 Anodyne ref CAAARL O=C([O-])CN(CC[N@@H+](CCO)CC(=O)[O-])CC(=O)[O-] O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O ZINC000019850142 79/74/06/372797406 VFRROHXSMXFLSN-SLPGGIOYSA-N -1 260.135 CA -3.262 2 Mild low CAEALM O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P@](=O)([O-])O in-vitro metabolite O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O ZINC000019850142 79/73/97/372797397 VFRROHXSMXFLSN-SLPGGIOYSA-N -1 260.135 CA -3.262 2 Mild low CAEALM O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[P@@](=O)([O-])O in-vitro metabolite O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O ZINC000019850142 79/73/74/372797374 VFRROHXSMXFLSN-SLPGGIOYSA-N -1 260.135 CA -3.262 0 Mild ref CAEARM O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)([O-])[O-] in-vitro metabolite CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O ZINC000021302775 30/15/74/171301574 YHRRPHCORALGKQ-FDDDBJFASA-N 0 272.257 CA -1.889 0 Anodyne ref CAAARN CO[C@@H]1[C@H](O)[C@@H](CO)O[C@H]1n1cc(C)c(=O)[nH]c1=O in-vitro Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)n1 ZINC000021985887 34/52/04/171345204 SDUQYLNIPVEERB-PRMYIZFSSA-N 0 263.2 CA -1.289 0 Anodyne ref CAAARN Nc1ccn([C@@H]2O[C@H](CO)[C@H](O)C2(F)F)c(=O)n1 in-vitro O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O ZINC000022040791 08/21/85/304082185 VKZRWSNIWNFCIQ-WDSKDSINSA-N -2 292.244 CA -1.979 1 Anodyne mid CAAAML O=C([O-])C[C@H]([NH2+]CC[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] O=C(O)C[C@H](NCCN[C@@H](CC(=O)O)C(=O)O)C(=O)O ZINC000022040791 08/21/83/304082183 VKZRWSNIWNFCIQ-WDSKDSINSA-N -3 292.244 CA -1.979 0 Anodyne ref CAAARL O=C([O-])C[C@H](NCC[NH2+][C@@H](CC(=O)[O-])C(=O)[O-])C(=O)[O-] COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 ZINC000033358929 81/25/06/372812506 SIXFVXJMCGPTRB-KSSYENDESA-N 0 286.28 CA -1.126 0 Anodyne ref CAAARN COc1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000033864945 92/62/81/297926281 NBKORJKMMVZAOZ-VPCXQMTMSA-N 0 258.23 CA -2.462 0 Anodyne ref CAAARN C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O Nc1[nH]c(=S)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000033986063 82/90/08/171829008 LTESOZAUMTUKQX-UUOKFMHZSA-N 0 299.312 CA -1.317 0 Anodyne ref CAABRN Nc1[nH]c(=S)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O ZINC000034082873 33/09/64/409330964 NYPIRLYMDJMKGW-VPCXQMTMSA-N 0 259.237 CA -1.196 0 Anodyne ref CAAARN C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(N)nc1=O in-vitro Cc1nnn(CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)n1 ZINC000039385060 54/65/69/184546569 KTSKNAZWQDHVKV-HZGVNTEJSA-N 0 296.312 CA -1.437 1 Anodyne mid CAABMN Cc1nnn(CC2=C(C(=O)[O-])N3C(=O)[C@@H]([NH3+])[C@H]3SC2)n1 Cc1nnn(CC2=C(C(=O)O)N3C(=O)[C@@H](N)[C@H]3SC2)n1 ZINC000039385060 54/65/68/184546568 KTSKNAZWQDHVKV-HZGVNTEJSA-N -1 296.312 CA -1.437 0 Anodyne ref CAABRM Cc1nnn(CC2=C(C(=O)[O-])N3C(=O)[C@@H](N)[C@H]3SC2)n1 C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O ZINC000040380308 90/87/51/297908751 ARKKGZQTGXJVKW-VPCXQMTMSA-N 0 260.221 CA -1.485 0 Anodyne ref CAAARN C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O in-vitro O=S(=O)(CCO)CC(O)CS(=O)(=O)CCO ZINC000044069185 14/05/13/175140513 CVFXDAXIZHJZAH-UHFFFAOYSA-N 0 276.332 CA -2.838 0 Anodyne ref CAAARN O=S(=O)(CCO)CC(O)CS(=O)(=O)CCO C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 ZINC000087515509 88/05/71/372880571 BMKDZUISNHGIBY-ZETCQYMHSA-N 0 268.273 CA -2.708 0 Anodyne ref CAAARN C[C@@H](CN1CC(=O)NC(=O)C1)N1CC(=O)NC(=O)C1 fda Nc1nc2c(ccn2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000169492704 54/42/12/545544212 PFCLMNDDPTZJHQ-RNJXMRFFSA-N 0 266.257 CA -1.052 0 Anodyne ref CAAARN Nc1nc2c(ccn2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1