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 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 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 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 Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)O ZINC000000182957 93/11/91/342931191 GFWWREGOTNQVGC-UHFFFAOYSA-N -1 184.151 AA -1.001 0 Anodyne ref AAAARM Cc1[nH]c(=O)[nH]c(=O)c1CC(=O)[O-] CN1C(=O)N(C)[C@@H](O)[C@@H]1O ZINC000000191026 93/12/96/342931296 LGJMYGMNWHYGCB-IMJSIDKUSA-N 0 146.146 AA -1.38 0 Anodyne ref AAAARN CN1C(=O)N(C)[C@@H](O)[C@@H]1O CN1C(=O)N(C)[C@H](O)[C@H]1O ZINC000000191027 93/12/88/342931288 LGJMYGMNWHYGCB-QWWZWVQMSA-N 0 146.146 AA -1.38 0 Anodyne ref AAAARN CN1C(=O)N(C)[C@H](O)[C@H]1O 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](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)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](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 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=C1O[C@@H]([C@@H](O)CO)[C@@H](O)[C@H]1O ZINC000000895467 94/17/16/342941716 SXZYCXMUPBBULW-KLVWXMOXSA-N 0 178.14 AA -3.013 0 Anodyne ref AAAARN O=C1O[C@@H]([C@@H](O)CO)[C@@H](O)[C@H]1O in-vitro 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 O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O ZINC000000897178 99/57/66/170995766 YWXYYJSYQOXTPL-JGWLITMVSA-N 0 191.139 AA -1.278 0 Anodyne ref AAAARN O=[N+]([O-])O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2O in-vitro 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 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 CN1CC(=O)N=C1N ZINC000000967189 94/24/09/342942409 DDRJAANPRJIHGJ-UHFFFAOYSA-N 0 113.12 AA -1.227 0 Anodyne ref AAAARN CN1CC(=O)N=C1N world endogenous 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 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 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 Nc1c[nH]c(=O)[nH]c1=O ZINC000001236370 28/35/65/169283565 BISHACNKZIBDFM-UHFFFAOYSA-N -1 127.103 AA -1.355 3 Anodyne high AAAAHM Nc1c[nH]c(=O)[n-]c1=O in-vivo Nc1c[nH]c(=O)[nH]c1=O ZINC000001236370 28/35/63/169283563 BISHACNKZIBDFM-UHFFFAOYSA-N 0 127.103 AA -1.355 0 Anodyne ref AAAARN Nc1c[nH]c(=O)[nH]c1=O in-vivo C[C@H](O)C(N)=O ZINC000001457069 94/57/52/342945752 SXQFCVDSOLSHOQ-REOHCLBHSA-N 0 89.094 AA -1.148 0 Anodyne ref AAAARN C[C@H](O)C(N)=O in-vitro C[C@@H](O)C(N)=O ZINC000001457070 38/97/94/168389794 SXQFCVDSOLSHOQ-UWTATZPHSA-N 0 89.094 AA -1.148 0 Anodyne ref AAAARN C[C@@H](O)C(N)=O in-vitro Cn1nnc2c(C(N)=O)ncn2c1=O ZINC000001482184 06/99/43/169069943 BPEGJWRSRHCHSN-UHFFFAOYSA-N 0 194.154 AA -2.078 0 Anodyne ref AAAARN Cn1nnc2c(C(N)=O)ncn2c1=O fda O=C(O)CN1C(=O)C=CC1=O ZINC000001510914 33/99/10/169339910 GBKPNGVKZQBPCZ-UHFFFAOYSA-N -1 155.109 AA -1.004 0 Anodyne ref AAAARM O=C([O-])CN1C(=O)C=CC1=O in-vitro 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 O=C1CNC(=O)CN1 ZINC000001529518 37/88/27/169378827 BXRNXXXXHLBUKK-UHFFFAOYSA-N 0 114.104 AA -1.768 0 Anodyne ref AAAARN O=C1CNC(=O)CN1 in-vitro OC[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@H]1O ZINC000001532520 43/39/61/169433961 WQZGKKKJIJFFOK-QYESYBIKSA-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(N)NCCC[C@H](N)C(=O)O ZINC000001532525 13/81/35/169138135 ODKSFYDXXFIFQN-BYPYZUCNSA-N 1 174.204 AA -1.338 0 Anodyne ref AAAARO NC(=[NH2+])NCCC[C@H]([NH3+])C(=O)[O-] fda endogenous NC(=O)NCCC[C@H](N)C(=O)O ZINC000001532614 15/76/04/169157604 RHGKLRLOHDJJDR-BYPYZUCNSA-N 0 175.188 AA -1.153 0 Anodyne ref AAAARN NC(=O)NCCC[C@H]([NH3+])C(=O)[O-] world endogenous C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O ZINC000001532676 94/65/42/342946542 SHZGCJCMOBCMKK-PQMKYFCFSA-N 0 164.157 AA -2.194 0 Anodyne ref AAAARN C[C@H]1O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]1O in-vitro N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O ZINC000001532712 24/44/35/169244435 GMKMEZVLHJARHF-WHFBIAKZSA-N 0 190.199 AA -1.019 0 Anodyne ref AAAARN [NH3+][C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)[O-] in-man metabolite N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O ZINC000001532722 24/49/36/169244936 GMKMEZVLHJARHF-SYDPRGILSA-N 0 190.199 AA -1.019 0 Anodyne ref AAAARN [NH3+][C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] in-vitro biogenic N=C(N)NCCC[C@@H](N)C(=O)O ZINC000001532749 13/80/56/169138056 ODKSFYDXXFIFQN-SCSAIBSYSA-N 1 174.204 AA -1.338 0 Anodyne ref AAAARO NC(=[NH2+])NCCC[C@@H]([NH3+])C(=O)[O-] in-man endogenous CNCC(N)=O ZINC000001555345 94/70/29/342947029 CBBFWSMELCDMPZ-UHFFFAOYSA-N 0 88.11 AA -1.309 3 Anodyne high AAAAHN CNCC(N)=O CNCC(N)=O ZINC000001555345 94/70/28/342947028 CBBFWSMELCDMPZ-UHFFFAOYSA-N 1 88.11 AA -1.309 0 Anodyne ref AAAARO C[NH2+]CC(N)=O COC(=O)[C@H](O)[C@@H](O)C(=O)OC ZINC000001555576 12/00/73/168120073 PVRATXCXJDHJJN-QWWZWVQMSA-N 0 178.14 AA -1.946 0 Anodyne ref AAAARN COC(=O)[C@H](O)[C@@H](O)C(=O)OC O=C(O)[C@@H](O)C(O)[C@H](O)C(=O)O ZINC000001564966 41/12/23/574411223 NPTTZSYLTYJCPR-HRFVKAFMSA-N -2 180.112 AA -2.762 0 Anodyne ref AAAARL O=C([O-])[C@@H](O)C(O)[C@H](O)C(=O)[O-] in-vitro endogenous O=C(O)[C@@H](O)C(O)[C@@H](O)C(=O)O ZINC000001564967 41/12/22/574411222 NPTTZSYLTYJCPR-MZJVJLTCSA-N -2 180.112 AA -2.762 0 Anodyne ref AAAARL O=C([O-])[C@@H](O)C(O)[C@@H](O)C(=O)[O-] in-vitro endogenous O=C(O)[C@H](O)C(O)[C@@H](O)C(=O)O ZINC000001564969 41/12/21/574411221 NPTTZSYLTYJCPR-PWNYCUMCSA-N -2 180.112 AA -2.762 0 Anodyne ref AAAARL O=C([O-])[C@H](O)C(O)[C@@H](O)C(=O)[O-] in-vitro endogenous C[C@H](N)C(=O)N[C@@H](CO)C(=O)O ZINC000001575549 94/84/82/342948482 IPWKGIFRRBGCJO-IMJSIDKUSA-N -1 176.172 AA -2.105 3 Anodyne high AAAAHM C[C@H](N)C(=O)N[C@@H](CO)C(=O)[O-] in-man endogenous C[C@H](N)C(=O)N[C@@H](CO)C(=O)O ZINC000001575549 94/84/80/342948480 IPWKGIFRRBGCJO-IMJSIDKUSA-N 0 176.172 AA -2.105 0 Anodyne ref AAAARN C[C@H]([NH3+])C(=O)N[C@@H](CO)C(=O)[O-] in-man endogenous NCCCN(CCO)CCO ZINC000001586448 18/29/27/169182927 FKJVYOFPTRGCSP-UHFFFAOYSA-N 1 162.233 AA -1.378 1 Anodyne mid AAAAMO [NH3+]CCCN(CCO)CCO NCCCN(CCO)CCO ZINC000001586448 18/29/26/169182926 FKJVYOFPTRGCSP-UHFFFAOYSA-N 2 162.233 AA -1.378 0 Anodyne ref AAAARP [NH3+]CCC[NH+](CCO)CCO C[C@@H](NC(=O)CN)C(=O)O ZINC000001605215 41/12/93/574411293 VPZXBVLAVMBEQI-GSVOUGTGSA-N -1 146.146 AA -1.466 3 Anodyne high AAAAHM C[C@@H](NC(=O)CN)C(=O)[O-] in-vitro endogenous C[C@@H](NC(=O)CN)C(=O)O ZINC000001605215 41/12/92/574411292 VPZXBVLAVMBEQI-GSVOUGTGSA-N 0 146.146 AA -1.466 0 Anodyne ref AAAARN C[C@@H](NC(=O)C[NH3+])C(=O)[O-] in-vitro endogenous O=C1O[C@@H]2[C@@H](O)[C@@H](O)O[C@@H]2[C@H]1O ZINC000001621862 95/25/28/342952528 OGLCQHRZUSEXNB-DCTUXMIOSA-N 0 176.124 AA -2.649 0 Anodyne ref AAAARN O=C1O[C@@H]2[C@@H](O)[C@@H](O)O[C@@H]2[C@H]1O O=C1N=C(O)C(=O)C(=O)N1 ZINC000001631379 38/41/23/169384123 HIMXGTXNXJYFGB-UHFFFAOYSA-N 0 142.07 AA -1.238 2 Anodyne low AAAALN O=C1NC(=O)C(=O)C(=O)N1 in-man endogenous O=C1N=C(O)C(=O)C(=O)N1 ZINC000001631379 38/41/21/169384121 HIMXGTXNXJYFGB-UHFFFAOYSA-N -1 142.07 AA -1.238 0 Anodyne ref AAAARM O=C1[N-]C(=O)C(=O)C(=O)N1 in-man endogenous NCCC(=O)NCCC(=O)O ZINC000001637971 95/34/14/342953414 DWCSTCCKNZMDHA-UHFFFAOYSA-N 0 160.173 AA -1.074 0 Anodyne ref AAAARN [NH3+]CCC(=O)NCCC(=O)[O-] CNC(=O)C(=O)NC ZINC000001639558 94/95/68/167949568 IPZCJUOJSODZNK-UHFFFAOYSA-N 0 116.12 AA -1.522 0 Anodyne ref AAAARN CNC(=O)C(=O)NC N[C@H](CCC[C@@H](N)C(=O)O)C(=O)O ZINC000001677289 26/53/62/169265362 GMKMEZVLHJARHF-RFZPGFLSSA-N 0 190.199 AA -1.019 0 Anodyne ref AAAARN [NH3+][C@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)[O-] in-vitro biogenic O=C(O)CN(CCO)CCO ZINC000001683490 34/02/94/169340294 FSVCELGFZIQNCK-UHFFFAOYSA-N -1 163.173 AA -1.642 1 Anodyne mid AAAAMM O=C([O-])CN(CCO)CCO in-man endogenous O=C(O)CN(CCO)CCO ZINC000001683490 34/02/92/169340292 FSVCELGFZIQNCK-UHFFFAOYSA-N 0 163.173 AA -1.642 0 Anodyne ref AAAARN O=C([O-])C[NH+](CCO)CCO in-man endogenous Nc1cc(N)[nH]c(=O)n1 ZINC000001690281 28/81/29/169288129 OKSVBJJXPDBPKN-UHFFFAOYSA-N 0 126.119 AA -1.066 0 Anodyne ref AAAARN Nc1cc(N)[nH]c(=O)n1 NCC(O)CN ZINC000001693258 00/07/56/171000756 UYBWIEGTWASWSR-UHFFFAOYSA-N 1 90.126 AA -1.735 3 Anodyne high AAAAHO NCC(O)C[NH3+] in-vitro metabolite NCC(O)CN ZINC000001693258 00/07/54/171000754 UYBWIEGTWASWSR-UHFFFAOYSA-N 2 90.126 AA -1.735 0 Anodyne ref AAAARP [NH3+]CC(O)C[NH3+] in-vitro metabolite O=c1c(O)c(O)c1=O ZINC000001714721 00/16/45/171001645 PWEBUXCTKOWPCW-UHFFFAOYSA-N -1 114.056 AA -1.306 0 Anodyne ref AAAARM O=c1c([O-])c(O)c1=O in-vitro C[C@H](NC(=O)CN)C(=O)O ZINC000001730665 41/14/81/574411481 VPZXBVLAVMBEQI-VKHMYHEASA-N -1 146.146 AA -1.466 3 Anodyne high AAAAHM C[C@H](NC(=O)CN)C(=O)[O-] in-vitro endogenous C[C@H](NC(=O)CN)C(=O)O ZINC000001730665 41/14/80/574411480 VPZXBVLAVMBEQI-VKHMYHEASA-N 0 146.146 AA -1.466 0 Anodyne ref AAAARN C[C@H](NC(=O)C[NH3+])C(=O)[O-] in-vitro endogenous C[C@H](O)[C@H](N)C(=O)O ZINC000001747072 96/36/05/342963605 AYFVYJQAPQTCCC-HRFVKAFMSA-N 0 119.12 AA -1.221 0 Anodyne ref AAAARN C[C@H](O)[C@H]([NH3+])C(=O)[O-] in-man endogenous C[C@H](O)[C@@H](N)C(=O)O ZINC000001747073 41/15/07/574411507 AYFVYJQAPQTCCC-STHAYSLISA-N 0 119.12 AA -1.221 0 Anodyne ref AAAARN C[C@H](O)[C@@H]([NH3+])C(=O)[O-] in-vitro endogenous NCCOCCO ZINC000001760798 19/16/73/169191673 GIAFURWZWWWBQT-UHFFFAOYSA-N 1 105.137 AA -1.046 0 Anodyne ref AAAARO [NH3+]CCOCCO O=C(O)CNCC(=O)O ZINC000001769275 34/10/32/169341032 NBZBKCUXIYYUSX-UHFFFAOYSA-N -2 133.103 AA -1.255 3 Anodyne high AAAAHL O=C([O-])CNCC(=O)[O-] world O=C(O)CNCC(=O)O ZINC000001769275 34/10/31/169341031 NBZBKCUXIYYUSX-UHFFFAOYSA-N -1 133.103 AA -1.255 0 Anodyne ref AAAARM O=C([O-])C[NH2+]CC(=O)[O-] world NC(=O)N[C@H]1NC(=O)NC1=O ZINC000001843029 15/94/60/169159460 POJWUDADGALRAB-SFOWXEAESA-N -1 158.117 AA -2.18 1 Anodyne mid AAAAMM NC(=O)N[C@H]1NC(=O)[N-]C1=O in-man endogenous NC(=O)N[C@H]1NC(=O)NC1=O ZINC000001843029 15/94/58/169159458 POJWUDADGALRAB-SFOWXEAESA-N 0 158.117 AA -2.18 0 Anodyne ref AAAARN NC(=O)N[C@H]1NC(=O)NC1=O in-man endogenous NC(=O)N[C@@H]1NC(=O)NC1=O ZINC000001843030 15/77/69/169157769 POJWUDADGALRAB-PVQJCKRUSA-N -1 158.117 AA -2.18 1 Anodyne mid AAAAMM NC(=O)N[C@@H]1NC(=O)[N-]C1=O in-man endogenous NC(=O)N[C@@H]1NC(=O)NC1=O ZINC000001843030 15/77/67/169157767 POJWUDADGALRAB-PVQJCKRUSA-N 0 158.117 AA -2.18 0 Anodyne ref AAAARN NC(=O)N[C@@H]1NC(=O)NC1=O in-man endogenous O=C(O)Cn1[nH]c(=O)ccc1=O ZINC000001848213 34/50/78/169345078 XVSCOGMAPCVMSV-UHFFFAOYSA-N -1 170.124 AA -1.379 2 Anodyne low AAAALM O=C([O-])Cn1[nH]c(=O)ccc1=O O=C(O)Cn1[nH]c(=O)ccc1=O ZINC000001848213 34/50/77/169345077 XVSCOGMAPCVMSV-UHFFFAOYSA-N -2 170.124 AA -1.379 0 Anodyne ref AAAARL O=C([O-])Cn1[n-]c(=O)ccc1=O Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O ZINC000001861052 22/14/01/171221401 HWCXJKLFOSBVLH-UHFFFAOYSA-N -2 171.112 AA -1.656 3 Anodyne high AAAAHL Nc1c(C(=O)[O-])[nH]c(=O)[n-]c1=O in-vitro Nc1c(C(=O)O)[nH]c(=O)[nH]c1=O ZINC000001861052 22/13/98/171221398 HWCXJKLFOSBVLH-UHFFFAOYSA-N -1 171.112 AA -1.656 0 Anodyne ref AAAARM Nc1c(C(=O)[O-])[nH]c(=O)[nH]c1=O in-vitro COCCn1c(N)cc(=O)[nH]c1=O ZINC000001913487 17/75/47/168177547 YZEWEIJSLLACIN-UHFFFAOYSA-N 0 185.183 AA -1.235 0 Anodyne ref AAAARN COCCn1c(N)cc(=O)[nH]c1=O Cc1c(N)[nH]c(=O)[nH]c1=O ZINC000002020172 96/73/09/342967309 CUTGVWHMTHWOJP-UHFFFAOYSA-N -1 141.13 AA -1.046 3 Anodyne high AAAAHM Cc1c(N)[nH]c(=O)[n-]c1=O Cc1c(N)[nH]c(=O)[nH]c1=O ZINC000002020172 96/73/07/342967307 CUTGVWHMTHWOJP-UHFFFAOYSA-N 0 141.13 AA -1.046 0 Anodyne ref AAAARN Cc1c(N)[nH]c(=O)[nH]c1=O CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO ZINC000002020259 01/13/78/168011378 MBBZMMPHUWSWHV-BDVNFPICSA-N 1 195.215 AA -3.358 0 Anodyne ref AAAARO C[NH2+]C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO world Cc1nnc(N)n(N)c1=O ZINC000002022931 99/21/56/168992156 YIUAPQXIGBLZGS-UHFFFAOYSA-N 0 141.134 AA -1.757 0 Anodyne ref AAAARN Cc1nnc(N)n(N)c1=O O[C@H]1COC[C@H]1O ZINC000002025033 30/25/38/351302538 SSYDTHANSGMJTP-ZXZARUISSA-N 0 104.105 AA -1.262 0 Anodyne ref AAAARN O[C@H]1COC[C@H]1O in-vitro C[C@H](N)C(N)=O ZINC000002046876 96/95/64/342969564 HQMLIDZJXVVKCW-REOHCLBHSA-N 0 88.11 AA -1.181 3 Anodyne high AAAAHN C[C@H](N)C(N)=O in-vitro