Cn1c(=O)c2c(ncn2C)n(C)c1=O ZINC000000001084 02/86/99/169028699 RYYVLZVUVIJVGH-UHFFFAOYSA-N 0 194.194 AA -1.029 0 Anodyne ref AAAARN Cn1c(=O)c2c(ncn2C)n(C)c1=O fda endogenous Cn1cnc2c1c(=O)[nH]c(=O)n2C ZINC000000002151 05/68/65/169056865 YAPQBXQYLJRXSA-UHFFFAOYSA-N 0 180.167 AA -1.04 0 Anodyne ref AAAARN Cn1cnc2c1c(=O)[nH]c(=O)n2C world metabolite NC(=O)c1ncc[nH]c1=O ZINC000000008657 92/41/83/342924183 SZPBAPFUXAADQV-UHFFFAOYSA-N 0 139.114 AA -1.131 0 Anodyne ref AAAARN NC(=O)c1ncc[nH]c1=O in-vivo Cn1c(N)c(N)c(=O)n(C)c1=O ZINC000000039529 03/26/52/169032652 BGQNOPFTJROKJE-UHFFFAOYSA-N 0 170.172 AA -1.752 0 Anodyne ref AAAARN Cn1c(N)c(N)c(=O)n(C)c1=O in-vitro Cc1[nH]c(=O)[nH]c(=O)c1CO ZINC000000049143 92/48/72/342924872 XBAVGYMDOXCWQU-UHFFFAOYSA-N -1 156.141 AA -1.136 3 Anodyne high AAAAHM Cc1[nH]c(=O)[n-]c(=O)c1CO in-man endogenous Cc1[nH]c(=O)[nH]c(=O)c1CO ZINC000000049143 92/48/69/342924869 XBAVGYMDOXCWQU-UHFFFAOYSA-N -1 156.141 AA -1.136 0 Anodyne ref AAAARM Cc1[nH]c(=O)[nH]c(=O)c1CO in-man endogenous Cc1nc(C(N)=O)c(N)n1CCO ZINC000000054248 92/50/29/342925029 RKAHFWIPNHOKFB-UHFFFAOYSA-N 0 184.199 AA -1.135 0 Anodyne ref AAAARN Cc1nc(C(N)=O)c(N)n1CCO Cn1c(N)cc(=O)n(C)c1=O ZINC000000105224 03/26/63/169032663 VFGRNTYELNYSKJ-UHFFFAOYSA-N 0 155.157 AA -1.334 0 Anodyne ref AAAARN Cn1c(N)cc(=O)n(C)c1=O O=c1[nH]cc(CO)c(=O)[nH]1 ZINC000000114121 27/07/60/351270760 JDBGXEHEIRGOBU-UHFFFAOYSA-N -1 142.114 AA -1.445 3 Anodyne high AAAAHM O=c1[n-]c(=O)c(CO)c[nH]1 in-man endogenous O=c1[nH]cc(CO)c(=O)[nH]1 ZINC000000114121 27/07/57/351270757 JDBGXEHEIRGOBU-UHFFFAOYSA-N 0 142.114 AA -1.445 0 Anodyne ref AAAARN O=c1[nH]cc(CO)c(=O)[nH]1 in-man endogenous Cn1c(N)cc(=O)[nH]c1=O ZINC000000154763 03/38/48/169033848 GZLZRPNUDBIQBM-UHFFFAOYSA-N 0 141.13 AA -1.344 0 Anodyne ref AAAARN Cn1c(N)cc(=O)[nH]c1=O CC(=O)N[C@@H](CO)C(=O)O ZINC000000158173 27/99/25/166279925 JJIHLJJYMXLCOY-BYPYZUCNSA-N -1 147.13 AA -1.432 0 Anodyne ref AAAARM CC(=O)N[C@@H](CO)C(=O)[O-] in-man endogenous CC(=O)N[C@H](CO)C(=O)O ZINC000000158174 41/09/58/574410958 JJIHLJJYMXLCOY-SCSAIBSYSA-N -1 147.13 AA -1.432 0 Anodyne ref AAAARM CC(=O)N[C@H](CO)C(=O)[O-] in-vitro endogenous Cn1c(N)c(C=O)c(=O)n(C)c1=O ZINC000000164342 03/34/15/169033415 LGXGZORRPBTMAO-UHFFFAOYSA-N 0 183.167 AA -1.521 0 Anodyne ref AAAARN Cn1c(N)c(C=O)c(=O)n(C)c1=O NCCN1CCNC1=O ZINC000000164791 18/88/96/169188896 PODSUMUEKRUDEI-UHFFFAOYSA-N 1 129.163 AA -1.03 0 Anodyne ref AAAARO [NH3+]CCN1CCNC1=O NC(=O)N1C(=O)C=CC1=O ZINC000000207571 15/68/41/169156841 BNPFHEFZJPVCCE-UHFFFAOYSA-N 0 140.098 AA -1.01 0 Anodyne ref AAAARN NC(=O)N1C(=O)C=CC1=O CN1C(N)=NC(=O)C1(CO)CO ZINC000000230361 93/20/57/342932057 WBOQNIALPPCYTH-UHFFFAOYSA-N 0 173.172 AA -2.503 0 Anodyne ref AAAARN CN1C(N)=NC(=O)C1(CO)CO Cn1c(=O)cc(N)[nH]c1=O ZINC000000330400 02/97/57/169029757 JGAVPFNFAUWIJY-UHFFFAOYSA-N 0 141.13 AA -1.344 0 Anodyne ref AAAARN Cn1c(=O)cc(N)[nH]c1=O in-vitro Cc1c(N)c(=O)n(C)c(=O)n1C ZINC000000330447 93/31/67/342933167 FDKLGFYAEDLCNA-UHFFFAOYSA-N 0 169.184 AA -1.025 0 Anodyne ref AAAARN Cc1c(N)c(=O)n(C)c(=O)n1C CN1CC(=O)N(C)CC1=O ZINC000000331663 93/37/03/342933703 PKDGRAULLDDTRN-UHFFFAOYSA-N 0 142.158 AA -1.083 0 Anodyne ref AAAARN CN1CC(=O)N(C)CC1=O OCC(CO)CC(CO)CO ZINC000000332917 27/55/19/351275519 PQFVJOFSQGFPRW-UHFFFAOYSA-N 0 164.201 AA -1.422 0 Anodyne ref AAAARN OCC(CO)CC(CO)CO O=CN1CCN(C=O)CC1 ZINC000000388301 39/90/37/169399037 CBLGQEBXWDKYDI-UHFFFAOYSA-N 0 142.158 AA -1.083 0 Anodyne ref AAAARN O=CN1CCN(C=O)CC1 OCC(CO)(CO)CO ZINC000000391843 27/77/39/351277739 WXZMFSXDPGVJKK-UHFFFAOYSA-N 0 136.147 AA -2.058 0 Anodyne ref AAAARN OCC(CO)(CO)CO in-man CC(CO)(CO)CO ZINC000000392000 65/38/09/166653809 QXJQHYBHAIHNGG-UHFFFAOYSA-N 0 120.148 AA -1.03 0 Anodyne ref AAAARN CC(CO)(CO)CO Cc1cn(CC(=O)O)c(=O)[nH]c1=O ZINC000000396152 89/96/63/168899663 TZDMCKHDYUDRMB-UHFFFAOYSA-N -1 184.151 AA -1.07 0 Anodyne ref AAAARM Cc1cn(CC(=O)[O-])c(=O)[nH]c1=O Cc1[nH]c(=O)[nH]c(=O)c1N ZINC000000399478 69/71/26/168697126 FNSSATCDUXTALE-UHFFFAOYSA-N -1 141.13 AA -1.046 3 Anodyne high AAAAHM Cc1[nH]c(=O)[n-]c(=O)c1N Cc1[nH]c(=O)[nH]c(=O)c1N ZINC000000399478 69/71/23/168697123 FNSSATCDUXTALE-UHFFFAOYSA-N 0 141.13 AA -1.046 0 Anodyne ref AAAARN Cc1[nH]c(=O)[nH]c(=O)c1N Nc1nc(=O)[nH]cc1CO ZINC000000399529 30/45/50/169304550 RYVNIFSIEDRLSJ-UHFFFAOYSA-N 0 141.13 AA -1.156 0 Anodyne ref AAAARN Nc1nc(=O)[nH]cc1CO in-vitro biogenic O=C(O)Cn1ccc(=O)[nH]c1=O ZINC000000518398 34/49/29/169344929 ZFNQFXDDQAEAFI-UHFFFAOYSA-N -1 170.124 AA -1.379 0 Anodyne ref AAAARM O=C([O-])Cn1ccc(=O)[nH]c1=O OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000000895026 28/21/44/351282144 WQZGKKKJIJFFOK-MDMQIMBFSA-N 0 180.156 AA -3.221 0 Anodyne ref AAAARN OC[C@@H]1O[C@@H](O)[C@@H](O)[C@H](O)[C@H]1O in-man biogenic N[C@@H](CC(=O)O)C(=O)O ZINC000000895032 24/36/51/169243651 CKLJMWTZIZZHCS-REOHCLBHSA-N -1 133.103 AA -1.127 0 Anodyne ref AAAARM [NH3+][C@@H](CC(=O)[O-])C(=O)[O-] fda endogenous N[C@@H](CO)C(=O)O ZINC000000895034 24/45/45/169244545 MTCFGRXMJLQNBG-REOHCLBHSA-N -1 105.093 AA -1.609 3 Anodyne high AAAAHM N[C@@H](CO)C(=O)[O-] fda endogenous N[C@@H](CO)C(=O)O ZINC000000895034 24/45/44/169244544 MTCFGRXMJLQNBG-REOHCLBHSA-N 0 105.093 AA -1.609 0 Anodyne ref AAAARN [NH3+][C@@H](CO)C(=O)[O-] fda endogenous O=C(O)C[C@H](O)C(=O)O ZINC000000895074 34/34/03/169343403 BJEPYKJPYRNKOW-REOHCLBHSA-N -2 134.087 AA -1.093 0 Anodyne ref AAAARL O=C([O-])C[C@H](O)C(=O)[O-] investigational endogenous O=C(O)CC(O)(CC(=O)O)C(=O)O ZINC000000895081 94/15/44/342941544 KRKNYBCHXYNGOX-UHFFFAOYSA-N -3 192.123 AA -1.248 0 Anodyne ref AAAARL O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] fda endogenous C[C@@H](O)[C@H](N)C(=O)O ZINC000000895103 39/89/44/168398944 AYFVYJQAPQTCCC-GBXIJSLDSA-N 0 119.12 AA -1.221 0 Anodyne ref AAAARN C[C@@H](O)[C@H]([NH3+])C(=O)[O-] fda endogenous N[C@@H](CCO)C(=O)O ZINC000000895146 24/43/18/169244318 UKAUYVFTDYCKQA-VKHMYHEASA-N 0 119.12 AA -1.219 0 Anodyne ref AAAARN [NH3+][C@@H](CCO)C(=O)[O-] in-man endogenous O=C(O)C1(O)C[C@H](O)C(O)[C@@H](O)C1 ZINC000000895164 15/98/85/171159885 AAWZDTNXLSGCEK-ZHQZDSKASA-N -1 192.167 AA -2.321 0 Anodyne ref AAAARM O=C([O-])C1(O)C[C@H](O)C(O)[C@@H](O)C1 in-vitro biogenic O=C1C[C@H](C(=O)O)NC(=O)N1 ZINC000000895194 38/22/70/169382270 UFIVEPVSAGBUSI-UWTATZPHSA-N -1 158.113 AA -1.331 0 Anodyne ref AAAARM O=C1C[C@H](C(=O)[O-])NC(=O)N1 in-man endogenous N[C@H](CC(=O)O)C(=O)O ZINC000000895218 26/40/86/169264086 CKLJMWTZIZZHCS-UWTATZPHSA-N -1 133.103 AA -1.127 0 Anodyne ref AAAARM [NH3+][C@H](CC(=O)[O-])C(=O)[O-] in-man endogenous NC(=O)N[C@@H](CC(=O)O)C(=O)O ZINC000000895230 15/81/98/169158198 HLKXYZVTANABHZ-REOHCLBHSA-N -2 176.128 AA -1.417 0 Anodyne ref AAAARL NC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-] in-man endogenous N=C(N)NCC(=O)O ZINC000000895314 13/77/93/169137793 BPMFZUMJYQTVII-UHFFFAOYSA-N 0 117.108 AA -1.446 0 Anodyne ref AAAARN NC(=[NH2+])NCC(=O)[O-] in-man endogenous N[C@H](CO)C(=O)O ZINC000000895342 26/53/37/169265337 MTCFGRXMJLQNBG-UWTATZPHSA-N -1 105.093 AA -1.609 3 Anodyne high AAAAHM N[C@H](CO)C(=O)[O-] in-man endogenous N[C@H](CO)C(=O)O ZINC000000895342 26/53/35/169265335 MTCFGRXMJLQNBG-UWTATZPHSA-N 0 105.093 AA -1.609 0 Anodyne ref AAAARN [NH3+][C@H](CO)C(=O)[O-] in-man endogenous C[C@@H](O)[C@@H](N)C(=O)O ZINC000000895399 39/80/83/168398083 AYFVYJQAPQTCCC-PWNYCUMCSA-N 0 119.12 AA -1.221 0 Anodyne ref AAAARN C[C@@H](O)[C@@H]([NH3+])C(=O)[O-] endogenous in-vivo O=C(O)[C@H]1C[C@@H](O)CN1 ZINC000000895455 35/39/92/169353992 PMMYEEVYMWASQN-QWWZWVQMSA-N 0 131.131 AA -1.206 0 Anodyne ref AAAARN O=C([O-])[C@H]1C[C@@H](O)C[NH2+]1 in-man endogenous O=CN[C@@H](CC(=O)O)C(=O)O ZINC000000895470 39/84/65/169398465 MQUUQXIFCBBFDP-VKHMYHEASA-N -2 161.113 AA -1.34 0 Anodyne ref AAABRL O=CN[C@@H](CC(=O)[O-])C(=O)[O-] in-man endogenous OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000000896169 28/20/83/351282083 WQZGKKKJIJFFOK-BYIBVSMXSA-N 0 180.156 AA -3.221 0 Anodyne ref AAAARN OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O in-man endogenous NC(CO)(CO)CO ZINC000000896695 16/78/74/169167874 LENZDBCJOHFCAS-UHFFFAOYSA-N 0 121.136 AA -2.339 3 Anodyne high AAAAHN NC(CO)(CO)CO fda metabolite NC(CO)(CO)CO ZINC000000896695 16/78/71/169167871 LENZDBCJOHFCAS-UHFFFAOYSA-N 1 121.136 AA -2.339 2 Anodyne low AAAALO [NH3+]C(CO)(CO)CO fda metabolite OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O ZINC000000897147 28/33/68/351283368 WQZGKKKJIJFFOK-GKFJPSPNSA-N 0 180.156 AA -3.221 0 Anodyne ref AAAARN OC[C@@H]1O[C@@H](O)[C@@H](O)[C@@H](O)[C@H]1O in-man endogenous Nc1nc(N)nc(N)n1 ZINC000000897751 30/59/63/169305963 JDSHMPZPIAZGSV-UHFFFAOYSA-N 0 126.123 AA -1.382 3 Anodyne high AAAAHN Nc1nc(N)nc(N)n1 in-man biogenic Nc1nc(N)nc(N)n1 ZINC000000897751 30/59/61/169305961 JDSHMPZPIAZGSV-UHFFFAOYSA-N 1 126.123 AA -1.382 0 Anodyne ref AAAARO Nc1nc(N)[nH+]c(N)n1 in-man biogenic O=C(O)[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O ZINC000000901236 35/04/77/169350477 AEMOLEFTQBMNLQ-JEYAIUFBSA-N -1 194.139 AA -3.129 0 Anodyne ref AAAARM O=C([O-])[C@@H]1O[C@H](O)[C@H](O)[C@H](O)[C@H]1O O=C(O)c1c[nH]c(=O)[nH]c1=O ZINC000000901606 35/60/01/169356001 ZXYAAVBXHKCJJB-UHFFFAOYSA-N -2 156.097 AA -1.239 3 Anodyne high AAAAHL O=C([O-])c1c[nH]c(=O)[n-]c1=O in-vitro O=C(O)c1c[nH]c(=O)[nH]c1=O ZINC000000901606 35/59/99/169355999 ZXYAAVBXHKCJJB-UHFFFAOYSA-N -1 156.097 AA -1.239 0 Anodyne ref AAAARM O=C([O-])c1c[nH]c(=O)[nH]c1=O in-vitro O=C(O)[C@@H]1C[C@@H](O)CN1 ZINC000000901791 34/85/74/169348574 PMMYEEVYMWASQN-DMTCNVIQSA-N 0 131.131 AA -1.206 0 Anodyne ref AAAARN O=C([O-])[C@@H]1C[C@@H](O)C[NH2+]1 fda endogenous NC[C@@H](O)CC(=O)O ZINC000000901808 20/30/07/169203007 YQGDEPYYFWUPGO-VKHMYHEASA-N 0 119.12 AA -1.219 0 Anodyne ref AAAARN [NH3+]C[C@@H](O)CC(=O)[O-] world O=C(O)C[C@H]1NC(=O)NC1=O ZINC000000901817 34/35/03/169343503 DQQLZADYSWBCOX-UWTATZPHSA-N -2 158.113 AA -1.331 3 Anodyne high AAAAHL O=C([O-])C[C@H]1NC(=O)[N-]C1=O in-vitro O=C(O)C[C@H]1NC(=O)NC1=O ZINC000000901817 34/35/02/169343502 DQQLZADYSWBCOX-UWTATZPHSA-N -1 158.113 AA -1.331 0 Anodyne ref AAAARM O=C([O-])C[C@H]1NC(=O)NC1=O in-vitro NC(=O)CC(=O)O ZINC000000901948 14/83/96/169148396 CGJMROBVSBIBKP-UHFFFAOYSA-N -1 103.077 AA -1.054 0 Anodyne ref AAAARM NC(=O)CC(=O)[O-] in-vivo N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O ZINC000000902159 24/74/23/169247423 WZNJWVWKTVETCG-YFKPBYRVSA-N -1 198.178 AA -1.034 3 Anodyne high AAAAHM N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)[O-] world biogenic N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O ZINC000000902159 24/74/21/169247421 WZNJWVWKTVETCG-YFKPBYRVSA-N 0 198.178 AA -1.034 0 Anodyne ref AAAARN [NH3+][C@@H](Cn1ccc(=O)c(O)c1)C(=O)[O-] world biogenic Cn1cc([N+](=O)[O-])c(=O)n(C)c1=O ZINC000000967242 04/37/86/169043786 SDLBIQNBDPOOPJ-UHFFFAOYSA-N 0 185.139 AA -1.008 0 Bother ref AABARN Cn1cc([N+](=O)[O-])c(=O)n(C)c1=O Nc1cc(=O)[nH]c(=O)[nH]1 ZINC000000967278 28/37/16/169283716 LNDZXOWGUAIUBG-UHFFFAOYSA-N -1 127.103 AA -1.355 3 Anodyne high AAAAHM Nc1cc(=O)[n-]c(=O)[nH]1 Nc1cc(=O)[nH]c(=O)[nH]1 ZINC000000967278 28/37/14/169283714 LNDZXOWGUAIUBG-UHFFFAOYSA-N 0 127.103 AA -1.355 0 Anodyne ref AAAARN Nc1cc(=O)[nH]c(=O)[nH]1 O=C(O)Cn1cnnn1 ZINC000000967442 34/46/01/169344601 GRWAIJBHBCCLGS-UHFFFAOYSA-N -1 128.091 AA -1.242 0 Anodyne ref AAAARM O=C([O-])Cn1cnnn1 CC(N)(CO)CO ZINC000000967755 94/24/85/342942485 UXFQFBNBSPQBJW-UHFFFAOYSA-N 1 105.137 AA -1.312 0 Anodyne ref AAAARO CC([NH3+])(CO)CO in-vitro metabolite NC(=O)c1nonc1NC=O ZINC000001052725 94/33/25/342943325 AEZYWJWOBSGDFW-UHFFFAOYSA-N 0 156.101 AA -1.263 0 Anodyne ref AAAARN NC(=O)c1nonc1NC=O Nc1n[nH]c(-c2n[nH]c(N)n2)n1 ZINC000001063069 30/34/56/169303456 SHHKWIJFVUHKCA-UHFFFAOYSA-N 0 166.148 AA -1.246 0 Anodyne ref AAAARN Nc1n[nH]c(-c2nc(N)n[nH]2)n1 Cn1nc([N+](=O)[O-])c(=O)n2ncnc12 ZINC000001064787 06/28/38/169062838 BCKMMROKSGOWJG-UHFFFAOYSA-N 0 196.126 AA -1.269 0 Bother ref AABARN Cn1nc([N+](=O)[O-])c(=O)n2ncnc12 COc1nnn(CC(=O)O)n1 ZINC000001075411 29/02/69/168290269 FVRUSLOBZONWPQ-UHFFFAOYSA-N -1 158.117 AA -1.234 0 Anodyne ref AAAARM COc1nnn(CC(=O)[O-])n1 O=C(O)C[C@@H]1NC(=O)NC1=O ZINC000001081234 94/34/97/342943497 DQQLZADYSWBCOX-REOHCLBHSA-N -2 158.113 AA -1.331 3 Anodyne high AAAAHL O=C([O-])C[C@@H]1NC(=O)[N-]C1=O in-vitro O=C(O)C[C@@H]1NC(=O)NC1=O ZINC000001081234 94/34/95/342943495 DQQLZADYSWBCOX-REOHCLBHSA-N -1 158.113 AA -1.331 0 Anodyne ref AAAARM O=C([O-])C[C@@H]1NC(=O)NC1=O in-vitro O=C1NC2NC(=O)NC2N1 ZINC000001081272 38/50/65/169385065 VPVSTMAPERLKKM-UHFFFAOYSA-N 0 142.118 AA -1.736 0 Anodyne ref AAAARN O=C1NC2NC(=O)NC2N1 in-vivo OC[C@H]1N2CCC(CC2)C1(O)O ZINC000001081506 28/42/24/351284224 ZFEXCXNDPOKNKP-SSDOTTSWSA-N 0 173.212 AA -1.246 3 Anodyne high AAABHN OC[C@H]1N2CCC(CC2)C1(O)O in-vitro biogenic OC[C@H]1N2CCC(CC2)C1(O)O ZINC000001081506 28/42/21/351284221 ZFEXCXNDPOKNKP-SSDOTTSWSA-N 1 173.212 AA -1.246 0 Anodyne ref AAABRO OC[C@H]1[NH+]2CCC(CC2)C1(O)O in-vitro biogenic OC[C@@H]1N2CCC(CC2)C1(O)O ZINC000001081507 28/39/51/351283951 ZFEXCXNDPOKNKP-ZETCQYMHSA-N 0 173.212 AA -1.246 3 Anodyne high AAABHN OC[C@@H]1N2CCC(CC2)C1(O)O in-vitro biogenic OC[C@@H]1N2CCC(CC2)C1(O)O ZINC000001081507 28/39/43/351283943 ZFEXCXNDPOKNKP-ZETCQYMHSA-N 1 173.212 AA -1.246 0 Anodyne ref AAABRO OC[C@@H]1[NH+]2CCC(CC2)C1(O)O in-vitro biogenic NC(=O)c1c(C(=O)O)no[n+]1[O-] ZINC000001082648 16/45/62/169164562 SCUQKLJDGRLUMZ-UHFFFAOYSA-N -1 173.084 AA -1.895 0 Anodyne ref AAAARM NC(=O)c1c(C(=O)[O-])no[n+]1[O-] NC(=O)c1no[n+]([O-])c1C(N)=O ZINC000001082650 16/13/14/171161314 UOKCJNPZWNQWQO-UHFFFAOYSA-N 0 172.1 AA -2.494 0 Anodyne ref AAAARN NC(=O)c1no[n+]([O-])c1C(N)=O NC(=O)c1nonc1C(N)=O ZINC000001083685 99/68/45/170996845 YPTYWKOPRBDQPA-UHFFFAOYSA-N 0 156.101 AA -1.733 0 Anodyne ref AAAARN NC(=O)c1nonc1C(N)=O O=S1(=O)C[C@H](O)[C@@H](O)C1 ZINC000001083909 28/41/60/351284160 LDVDYVUZEKIBDP-IMJSIDKUSA-N 0 152.171 AA -1.863 0 Anodyne ref AAAARN O=S1(=O)C[C@H](O)[C@@H](O)C1 Nc1nnc(N)c2c1no[n+]2[O-] ZINC000001084297 31/10/54/169311054 XUOHLZMDPQVKEN-UHFFFAOYSA-N 0 168.116 AA -1.584 0 Anodyne ref AAAARN Nc1nnc(N)c2c1no[n+]2[O-] O=C1CNC(=S)N1 ZINC000001089842 37/85/76/169378576 UGWULZWUXSCWPX-UHFFFAOYSA-N 0 116.145 AA -1.009 0 Anodyne ref AAAARN O=C1CNC(=S)N1 COC(=O)Cn1ncnn1 ZINC000001107120 09/83/31/168098331 FADRNKHAGKKTCM-UHFFFAOYSA-N 0 142.118 AA -1.154 0 Anodyne ref AAAARN COC(=O)Cn1ncnn1 NC[C@@H](O)CN1CCOCC1 ZINC000001233468 20/37/93/169203793 YSGPOQDTHDLUGE-SSDOTTSWSA-N 2 160.217 AA -1.362 2 Anodyne low AAAALP [NH3+]C[C@@H](O)C[NH+]1CCOCC1 NC[C@@H](O)CN1CCOCC1 ZINC000001233468 20/37/91/169203791 YSGPOQDTHDLUGE-SSDOTTSWSA-N 1 160.217 AA -1.362 0 Anodyne ref AAAARO [NH3+]C[C@@H](O)CN1CCOCC1 NC[C@H](O)CN1CCOCC1 ZINC000001233469 21/27/13/169212713 YSGPOQDTHDLUGE-ZETCQYMHSA-N 2 160.217 AA -1.362 2 Anodyne low AAAALP [NH3+]C[C@H](O)C[NH+]1CCOCC1 NC[C@H](O)CN1CCOCC1 ZINC000001233469 21/27/12/169212712 YSGPOQDTHDLUGE-ZETCQYMHSA-N 1 160.217 AA -1.362 0 Anodyne ref AAAARO [NH3+]C[C@H](O)CN1CCOCC1 O=c1[nH]c2nonc2[nH]c1=O ZINC000001235037 41/65/21/169416521 AFJDXTDPQNIWOX-UHFFFAOYSA-N 0 154.085 AA -1.401 0 Anodyne ref AAAARN O=c1[nH]c2nonc2[nH]c1=O OCCc1nn[nH]n1 ZINC000001235060 28/40/54/351284054 HVKDTPAQOXWHHG-UHFFFAOYSA-N -1 114.108 AA -1.266 3 Anodyne high AAAAHM OCCc1nn[n-]n1 OCCc1nn[nH]n1 ZINC000001235060 28/40/53/351284053 HVKDTPAQOXWHHG-UHFFFAOYSA-N -1 114.108 AA -1.266 3 Anodyne high AAAAHM OCCc1nnn[n-]1 OCCc1nn[nH]n1 ZINC000001235060 28/40/50/351284050 HVKDTPAQOXWHHG-UHFFFAOYSA-N 0 114.108 AA -1.266 0 Anodyne ref AAAARN OCCc1nn[nH]n1 NC(=O)C1=NCCN1 ZINC000001235121 14/76/13/169147613 HMEROXQXWQOSPH-UHFFFAOYSA-N 0 113.12 AA -1.527 0 Anodyne ref AAAARN NC(=O)C1=NCCN1 NC(=O)CC(N)=O ZINC000001238428 14/76/58/169147658 WRIRWRKPLXCTFD-UHFFFAOYSA-N 0 102.093 AA -1.653 0 Anodyne ref AAAARN NC(=O)CC(N)=O in-vitro O=C(O)CN1CCOC(=O)C1 ZINC000001295989 34/03/38/169340338 RCYMJALINOFPDJ-UHFFFAOYSA-N -1 159.141 AA -1.07 0 Anodyne ref AAAARM O=C([O-])CN1CCOC(=O)C1 Cn1c(=O)cc(C(=O)O)[nH]c1=O ZINC000001401803 02/98/07/169029807 OEGWVZNGNUHUQP-UHFFFAOYSA-N -1 170.124 AA -1.228 0 Anodyne ref AAAARM Cn1c(=O)cc(C(=O)[O-])[nH]c1=O in-vitro biogenic Nc1nc(N)c(N)c(N)n1 ZINC000001511136 30/59/09/169305909 PZRKPUQWIFJRKZ-UHFFFAOYSA-N 1 140.15 AA -1.195 1 Anodyne mid AAAAMO Nc1nc(N)c(N)c(N)[nH+]1 in-vitro Nc1nc(N)c(N)c(N)n1 ZINC000001511136 30/59/07/169305907 PZRKPUQWIFJRKZ-UHFFFAOYSA-N 0 140.15 AA -1.195 0 Anodyne ref AAAARN Nc1nc(N)c(N)c(N)n1 in-vitro