Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@H](CO)O2)c(=O)[nH]1 ZINC000000010512 56/52/17/373565217 YKBGVTZYEHREMT-SRQIZXRXSA-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-vitro Nc1nc2c(ncn2[C@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000000404254 69/62/54/373696254 YKBGVTZYEHREMT-HSUXUTPPSA-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-vitro 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 O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000000895160 64/88/22/373648822 UGQMRVRMYYASKQ-DEGSGYPDSA-N -1 268.229 CA -2.269 3 Anodyne high CAAAHM O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O in-vitro O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O ZINC000000895160 64/88/03/373648803 UGQMRVRMYYASKQ-DEGSGYPDSA-N 0 268.229 CA -2.269 0 Anodyne ref CAAARN O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@@H]1O in-vitro Nc1nonc1-c1no[n+]([O-])c1-c1nonc1N ZINC000001860195 75/94/07/372759407 QWYCOYVXFGGHNW-UHFFFAOYSA-N 0 252.15 CA -1.428 0 Anodyne ref CAAARN Nc1nonc1-c1no[n+]([O-])c1-c1nonc1N COc1cccc(NC(=O)C(=O)NC(CO)(CO)CO)c1 ZINC000002812043 59/48/85/533594885 HSOFVFGPQDPRMG-UHFFFAOYSA-N 0 298.295 CA -1.534 0 Anodyne ref CAAARN COc1cccc(NC(=O)C(=O)NC(CO)(CO)CO)c1 O=C(Nc1ccccc1)C(=O)NC(CO)(CO)CO ZINC000002875902 84/00/55/169840055 PIKDFMNTFHZUOO-UHFFFAOYSA-N 0 268.269 CA -1.543 0 Anodyne ref CAAARN O=C(Nc1ccccc1)C(=O)NC(CO)(CO)CO NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N ZINC000003798074 91/25/91/169912591 RTRQQBHATOEIAF-UUOKFMHZSA-N 0 258.234 CA -2.824 0 Anodyne ref CAAARN NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1N world Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@H](CO)O2)c(=O)[nH]1 ZINC000003869839 91/82/70/169918270 YKBGVTZYEHREMT-ZLUOBGJFSA-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-vitro O=C(O)[C@@H]1CC(=O)N(CCN2C[C@H](C(=O)O)CC2=O)C1 ZINC000003881579 91/93/42/169919342 OGLQPNPPUWVJFV-HTQZYQBOSA-N -2 284.268 CA -1.147 0 Anodyne ref CAAARL O=C([O-])[C@@H]1CC(=O)N(CCN2C[C@H](C(=O)[O-])CC2=O)C1 Nc1nc2c(ncn2[C@@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000003983944 76/87/43/372768743 YKBGVTZYEHREMT-JKUQZMGJSA-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-vitro CN1C(=O)[C@@H](CC(=O)N2CCNCC2)N(C)C1=O ZINC000004298810 95/52/60/169955260 NMSAPRWCPFUYQC-MRVPVSSYSA-N 0 254.29 CA -1.299 1 Anodyne mid CAAAMN CN1C(=O)[C@@H](CC(=O)N2CCNCC2)N(C)C1=O CN1C(=O)[C@@H](CC(=O)N2CCNCC2)N(C)C1=O ZINC000004298810 95/52/59/169955259 NMSAPRWCPFUYQC-MRVPVSSYSA-N 1 254.29 CA -1.299 0 Anodyne ref CAAARO CN1C(=O)[C@@H](CC(=O)N2CC[NH2+]CC2)N(C)C1=O CN1C(=O)[C@H](CC(=O)N2CCNCC2)N(C)C1=O ZINC000004298811 76/94/30/372769430 NMSAPRWCPFUYQC-QMMMGPOBSA-N 0 254.29 CA -1.299 1 Anodyne mid CAAAMN CN1C(=O)[C@H](CC(=O)N2CCNCC2)N(C)C1=O CN1C(=O)[C@H](CC(=O)N2CCNCC2)N(C)C1=O ZINC000004298811 76/94/23/372769423 NMSAPRWCPFUYQC-QMMMGPOBSA-N 1 254.29 CA -1.299 0 Anodyne ref CAAARO CN1C(=O)[C@H](CC(=O)N2CC[NH2+]CC2)N(C)C1=O O=C(O)[C@H]1CC(=O)N(CCN2C[C@H](C(=O)O)CC2=O)C1 ZINC000004529556 97/81/47/169978147 OGLQPNPPUWVJFV-OCAPTIKFSA-N -2 284.268 CA -1.147 0 Anodyne ref CAAARL O=C([O-])[C@H]1CC(=O)N(CCN2C[C@H](C(=O)[O-])CC2=O)C1 O=C(O)[C@H]1CC(=O)N(CCN2C[C@@H](C(=O)O)CC2=O)C1 ZINC000004529557 76/94/43/372769443 OGLQPNPPUWVJFV-YUMQZZPRSA-N -2 284.268 CA -1.147 0 Anodyne ref CAAARL O=C([O-])[C@H]1CC(=O)N(CCN2C[C@@H](C(=O)[O-])CC2=O)C1 CN(CCO)c1nc2c(=O)n(C)c(=O)n(C)c2n1C ZINC000004783935 01/63/01/170016301 QKADZAXCSWVQKB-UHFFFAOYSA-N 0 267.289 CA -1.601 0 Anodyne ref CAAARN CN(CCO)c1nc2c(=O)n(C)c(=O)n(C)c2n1C in-vitro biogenic Nc1nc2c(nc(N)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000004916515 04/13/32/170041332 FNXPTCITVCRFRK-VCAJRUBLSA-N 0 298.259 CA -3.105 0 Anodyne ref CAAARN Nc1nc2c(nc(N)n2[C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c(=O)[nH]1 in-vitro Nc1nc2c(nc(N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000004916522 04/12/21/170041221 FNXPTCITVCRFRK-AJFJRRQVSA-N 0 298.259 CA -3.105 0 Anodyne ref CAAARN Nc1nc2c(nc(N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 in-vitro CS(=O)(=O)N1CCN(C(=O)CCC(=O)O)CC1 ZINC000006741282 23/73/49/170237349 LBAFRNDKPKEPRE-UHFFFAOYSA-N -1 264.303 CA -1.045 0 Anodyne ref CAAARM CS(=O)(=O)N1CCN(C(=O)CCC(=O)[O-])CC1 Nc1nc2c(ncn2[C@@H]2C[C@@H](O)[C@@H](CO)O2)c(=O)[nH]1 ZINC000008613543 34/31/07/170343107 YKBGVTZYEHREMT-PBXRRBTRSA-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 O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000008652273 34/40/20/170344020 UGQMRVRMYYASKQ-WDHZHIADSA-N -1 268.229 CA -2.269 3 Anodyne high CAAAHM O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O in-vitro O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O ZINC000008652273 34/40/19/170344019 UGQMRVRMYYASKQ-WDHZHIADSA-N 0 268.229 CA -2.269 0 Anodyne ref CAAARN O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O in-vitro O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000008652274 34/38/37/170343837 UGQMRVRMYYASKQ-HUEBKHCJSA-N -1 268.229 CA -2.269 3 Anodyne high CAAAHM O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O in-vitro O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O ZINC000008652274 34/38/36/170343836 UGQMRVRMYYASKQ-HUEBKHCJSA-N 0 268.229 CA -2.269 0 Anodyne ref CAAARN O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O in-vitro NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1N ZINC000011616871 78/38/46/372783846 RTRQQBHATOEIAF-FJFJXFQQSA-N 0 258.234 CA -2.824 0 Anodyne ref CAAARN NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c1N in-vitro Cn1c(=O)c2c(C(=O)O)cc(=O)n(C)c2n(C)c1=O ZINC000013362670 78/90/08/372789008 QPOKSOPWDKMKKE-UHFFFAOYSA-N -1 265.225 CA -1.366 0 Anodyne ref CAAARM Cn1c(=O)c2c(C(=O)[O-])cc(=O)n(C)c2n(C)c1=O Nc1nc2c(nc(N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 ZINC000013440025 78/95/26/372789526 FNXPTCITVCRFRK-UMMCILCDSA-N 0 298.259 CA -3.105 0 Anodyne ref CAAARN Nc1nc2c(nc(N)n2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1N ZINC000013547762 18/69/09/260186909 RTRQQBHATOEIAF-FTWQFJAYSA-N 0 258.234 CA -2.824 0 Anodyne ref CAAARN NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c1N in-vitro Nc1cc(=O)[nH]c(=O)n1CCCN1CCOCC1 ZINC000013639028 79/06/67/372790667 ADIKOWUNGYQAEF-UHFFFAOYSA-N 1 254.29 CA -1.159 1 Anodyne mid CAAAMO Nc1cc(=O)[nH]c(=O)n1CCC[NH+]1CCOCC1 Nc1cc(=O)[nH]c(=O)n1CCCN1CCOCC1 ZINC000013639028 79/06/64/372790664 ADIKOWUNGYQAEF-UHFFFAOYSA-N 0 254.29 CA -1.159 0 Anodyne ref CAAARN Nc1cc(=O)[nH]c(=O)n1CCCN1CCOCC1 O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O ZINC000016951611 79/43/55/372794355 UGQMRVRMYYASKQ-CMEPRQAFSA-N -1 268.229 CA -2.269 3 Anodyne high CAAAHM O=c1[n-]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O in-vitro O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O ZINC000016951611 79/43/48/372794348 UGQMRVRMYYASKQ-CMEPRQAFSA-N 0 268.229 CA -2.269 0 Anodyne ref CAAARN O=c1[nH]cnc2c1ncn2[C@H]1O[C@@H](CO)[C@H](O)[C@H]1O in-vitro Nc1nc2c(nc(N)n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000017013444 79/58/49/372795849 FNXPTCITVCRFRK-UZJDFGQCSA-N 0 298.259 CA -3.105 0 Anodyne ref CAAARN Nc1nc2c(nc(N)n2[C@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 COC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2[nH]c1=O ZINC000017064675 42/46/80/277424680 PYSLFDMYTBJRRX-UHFFFAOYSA-N -1 265.225 CA -1.288 3 Anodyne high CAAAHM COC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2[n-]c1=O COC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2[nH]c1=O ZINC000017064675 42/46/75/277424675 PYSLFDMYTBJRRX-UHFFFAOYSA-N 0 265.225 CA -1.288 0 Anodyne ref CAAARN COC(=O)c1cc2c(=O)n(C)c(=O)n(C)c2[nH]c1=O Nc1nc2c(nc(N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000017376080 36/97/10/295369710 FNXPTCITVCRFRK-WCHFOYDZSA-N 0 298.259 CA -3.105 0 Anodyne ref CAAARN Nc1nc2c(nc(N)n2[C@@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 Nc1nc2c(nc(N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 ZINC000017376082 79/52/55/372795255 FNXPTCITVCRFRK-MITLYWJASA-N 0 298.259 CA -3.105 0 Anodyne ref CAAARN Nc1nc2c(nc(N)n2[C@H]2O[C@@H](CO)[C@@H](O)[C@@H]2O)c(=O)[nH]1 CN1C(=O)C(=CNCCN2CCNCC2)C(=O)N(C)C1=O ZINC000019362528 79/69/33/372796933 OEHJPSQGYBRHGS-UHFFFAOYSA-N 1 295.343 CA -1.584 0 Clean ref CACARO CN1C(=O)C(=CNCCN2CC[NH2+]CC2)C(=O)N(C)C1=O Cn1c(=O)c2ncn(Cc3nnc(N)s3)c2n(C)c1=O ZINC000020203989 17/71/34/294177134 QKDYPRKPEWPUOK-UHFFFAOYSA-N 0 293.312 CA -1.084 0 Anodyne ref CAAARN Cn1c(=O)c2ncn(Cc3nnc(N)s3)c2n(C)c1=O COC(=O)CCN(S(C)(=O)=O)S(C)(=O)=O ZINC000039404119 54/71/30/184547130 IRMZNRNJUUFUIQ-UHFFFAOYSA-N 0 259.305 CA -1.229 0 Anodyne ref CAAARN COC(=O)CCN(S(C)(=O)=O)S(C)(=O)=O Cc1cc(C)n(-c2nnc(NC(CO)(CO)CO)nn2)n1 ZINC000040457306 26/80/70/174268070 CBQGCPDUZWSTAO-UHFFFAOYSA-N 0 295.303 CA -1.803 0 Anodyne ref CAAARN Cc1cc(C)n(-c2nnc(NC(CO)(CO)CO)nn2)n1 NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1N ZINC000044184441 15/19/38/175151938 RTRQQBHATOEIAF-GFRUICAKSA-N 0 258.234 CA -2.824 0 Anodyne ref CAAARN NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@H](O)[C@@H]2O)c1N in-vitro Nc1nc2c(nc(N)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 ZINC000044699068 23/54/88/175235488 FNXPTCITVCRFRK-SAFLGMAISA-N 0 298.259 CA -3.105 0 Anodyne ref CAAARN Nc1nc2c(nc(N)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1 OC[C@@H]1O[C@@H](N2CCc3ccccc32)[C@H](O)[C@H](O)[C@@H]1O ZINC000063772491 55/46/44/296554644 LDRVOIOWMVOAJP-RYMFRWLXSA-N 0 281.308 CA -1.151 0 Anodyne ref CAAARN OC[C@@H]1O[C@@H](N2CCc3ccccc32)[C@H](O)[C@H](O)[C@@H]1O OC[C@@H]1O[C@@H](N2CCc3ccccc32)[C@@H](O)[C@H](O)[C@@H]1O ZINC000063772493 85/76/94/372857694 LDRVOIOWMVOAJP-MQLXINIDSA-N 0 281.308 CA -1.151 0 Anodyne ref CAAARN OC[C@@H]1O[C@@H](N2CCc3ccccc32)[C@@H](O)[C@H](O)[C@@H]1O O=C1NC(=O)C(=CNCCN2CCNCC2)C(=O)N1 ZINC000100163189 89/86/68/372898668 NVCGRZZPNIJZSK-UHFFFAOYSA-N 1 267.289 CA -2.269 2 Clean low CACALO O=C1NC(=O)C(=CNCCN2CC[NH2+]CC2)C(=O)N1 O=C1NC(=O)C(=CNCCN2CCNCC2)C(=O)N1 ZINC000100163189 89/86/47/372898647 NVCGRZZPNIJZSK-UHFFFAOYSA-N 0 267.289 CA -2.269 0 Clean ref CACARN O=C1[N-]C(=O)C(=CNCCN2CC[NH2+]CC2)C(=O)N1 OC[C@@H]1O[C@@H](N2CCc3ccccc32)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169619879 55/46/80/296554680 LDRVOIOWMVOAJP-ZUWCUPBKSA-N 0 281.308 CA -1.151 0 Anodyne ref CAAARN OC[C@@H]1O[C@@H](N2CCc3ccccc32)[C@@H](O)[C@@H](O)[C@@H]1O OC[C@H]1O[C@@H](N2CCc3ccccc32)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000169619880 01/91/98/373019198 LDRVOIOWMVOAJP-PEBLQZBPSA-N 0 281.308 CA -1.151 0 Anodyne ref CAAARN OC[C@H]1O[C@@H](N2CCc3ccccc32)[C@@H](O)[C@@H](O)[C@@H]1O OC[C@@H]1O[C@@H](N2CCc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O ZINC000216192218 21/42/50/373214250 LDRVOIOWMVOAJP-MEBFFEOJSA-N 0 281.308 CA -1.151 0 Anodyne ref CAAARN OC[C@@H]1O[C@@H](N2CCc3ccccc32)[C@H](O)[C@@H](O)[C@@H]1O CS(=O)(=O)N1CCN[C@H]2CS(=O)(=O)C[C@H]21 ZINC000247561549 30/13/84/373301384 YZPLMYIDTMEFOR-NKWVEPMBSA-N 0 254.333 CA -1.983 0 Anodyne ref CAAARN CS(=O)(=O)N1CCN[C@H]2CS(=O)(=O)C[C@H]21 COC(=O)CCN1CCN[C@H]2CS(=O)(=O)C[C@H]21 ZINC000253495575 02/86/61/291028661 JMWPMPSSVJHCNW-DTWKUNHWSA-N 0 262.331 CA -1.38 1 Anodyne mid CAAAMN COC(=O)CCN1CCN[C@H]2CS(=O)(=O)C[C@H]21 COC(=O)CCN1CCN[C@H]2CS(=O)(=O)C[C@H]21 ZINC000253495575 02/86/56/291028656 JMWPMPSSVJHCNW-DTWKUNHWSA-N 1 262.331 CA -1.38 0 Anodyne ref CAAARO COC(=O)CCN1CC[NH2+][C@H]2CS(=O)(=O)C[C@H]21 CN(C)C(=O)CN1CCN[C@H]2CS(=O)(=O)C[C@H]21 ZINC000253495602 95/83/59/288958359 JXMQWNPESRGHCY-DTWKUNHWSA-N 1 261.347 CA -1.855 1 Anodyne mid CAAAMO CN(C)C(=O)CN1CC[NH2+][C@H]2CS(=O)(=O)C[C@H]21 CN(C)C(=O)CN1CCN[C@H]2CS(=O)(=O)C[C@H]21 ZINC000253495602 95/83/58/288958358 JXMQWNPESRGHCY-DTWKUNHWSA-N 0 261.347 CA -1.855 0 Anodyne ref CAAARN CN(C)C(=O)CN1CCN[C@H]2CS(=O)(=O)C[C@H]21 CN(C)S(=O)(=O)N1CC[C@]2(O)CCNC[C@@H]2C1 ZINC000253495851 25/89/23/289258923 SWGUOGNOYNFCJR-NXEZZACHSA-N 1 263.363 CA -1.161 0 Anodyne ref CAAARO CN(C)S(=O)(=O)N1CC[C@]2(O)CC[NH2+]C[C@@H]2C1 CN(C)S(=O)(=O)N1CC[C@@]2(O)CCNC[C@H]2C1 ZINC000253495852 25/84/16/289258416 SWGUOGNOYNFCJR-UWVGGRQHSA-N 1 263.363 CA -1.161 0 Anodyne ref CAAARO CN(C)S(=O)(=O)N1CC[C@@]2(O)CC[NH2+]C[C@H]2C1 CN(C)S(=O)(=O)N1CC[C@]2(O)CCNC[C@H]2C1 ZINC000253495853 25/89/77/289258977 SWGUOGNOYNFCJR-VHSXEESVSA-N 1 263.363 CA -1.161 0 Anodyne ref CAAARO CN(C)S(=O)(=O)N1CC[C@]2(O)CC[NH2+]C[C@H]2C1 CN(C)S(=O)(=O)N1CC[C@@]2(O)CCNC[C@@H]2C1 ZINC000253495854 25/84/44/289258444 SWGUOGNOYNFCJR-ZJUUUORDSA-N 1 263.363 CA -1.161 0 Anodyne ref CAAARO CN(C)S(=O)(=O)N1CC[C@@]2(O)CC[NH2+]C[C@@H]2C1