Nc1ncnc2[nH]cnc12 ZINC000000000882 31/04/70/169310470 GFFGJBXGBJISGV-UHFFFAOYSA-N 0 135.13 AB -0.065 1 Anodyne mid ABAAMN Nc1ncnc2[nH]cnc12 fda endogenous Nc1ncnc2[nH]cnc12 ZINC000000000882 31/04/69/169310469 GFFGJBXGBJISGV-UHFFFAOYSA-N 0 135.13 AB -0.065 0 Anodyne ref ABAARN Nc1ncnc2nc[nH]c12 fda endogenous NCc1ccc(S(N)(=O)=O)cc1 ZINC000000001644 22/37/00/169223700 TYMRLRRVMHJFTF-UHFFFAOYSA-N 1 186.236 AB -0.207 0 Anodyne ref ABAARO NS(=O)(=O)c1ccc(C[NH3+])cc1 fda Nc1ccc(S(N)(=O)=O)cc1 ZINC000000002101 29/35/25/169293525 FDDDEECHVMSUSB-UHFFFAOYSA-N 0 172.209 AB -0.084 0 Anodyne ref ABAARN Nc1ccc(S(N)(=O)=O)cc1 fda Cn1cc(CN)cn1 ZINC000000032356 03/87/02/169038702 KFTRXTSNTQSGNE-UHFFFAOYSA-N 0 111.148 AB -0.121 3 Anodyne high ABAAHN Cn1cc(CN)cn1 Cn1cc(CN)cn1 ZINC000000032356 03/87/00/169038700 KFTRXTSNTQSGNE-UHFFFAOYSA-N 1 111.148 AB -0.121 0 Anodyne ref ABAARO Cn1cc(C[NH3+])cn1 Cc1cc(C)n(CCO)c(=O)n1 ZINC000000033566 92/41/45/342924145 JLKVZOMORMUTDG-UHFFFAOYSA-N 0 168.196 AB -0.148 0 Anodyne ref ABAARN Cc1cc(C)n(CCO)c(=O)n1 Nc1nonc1C(=O)N1CCCC1 ZINC000000036165 31/22/56/169312256 RTXGOCLAZZICQK-UHFFFAOYSA-N 0 182.183 AB -0.112 0 Anodyne ref ABAARN Nc1nonc1C(=O)N1CCCC1 Cc1cc(C)n(N)c(=O)c1C(N)=O ZINC000000038494 92/46/73/342924673 QPDHTGKDQLWVAJ-UHFFFAOYSA-N 0 181.195 AB -0.722 0 Anodyne ref ABAARN Cc1cc(C)n(N)c(=O)c1C(N)=O O=C1CCCc2c1no[n+]2[O-] ZINC000000039503 37/27/88/169372788 JZJKEJLEBBRJMD-UHFFFAOYSA-N 0 154.125 AB -0.173 0 Anodyne ref ABAARN O=C1CCCc2c1no[n+]2[O-] COC(=O)c1nc[nH]c1C(=O)OC ZINC000000039577 13/67/25/168136725 CUIWFAXEALIQJS-UHFFFAOYSA-N -1 184.151 AB -0.017 0 Anodyne ref ABAARM COC(=O)c1nc[n-]c1C(=O)OC Nc1nc(N)c2nc(CO)cnc2n1 ZINC000000039586 30/54/96/169305496 CYNARAWTVHQHDI-UHFFFAOYSA-N 0 192.182 AB -0.924 0 Anodyne ref ABAARN Nc1nc(N)c2nc(CO)cnc2n1 in-vitro c1cnc(N2CCNCC2)nc1 ZINC000000066064 17/85/07/132178507 MRBFGEHILMYPTF-UHFFFAOYSA-N 0 164.212 AB -0.114 3 Anodyne high ABAAHN c1cnc(N2CCNCC2)nc1 world c1cnc(N2CCNCC2)nc1 ZINC000000066064 17/85/06/132178506 MRBFGEHILMYPTF-UHFFFAOYSA-N 1 164.212 AB -0.114 0 Anodyne ref ABAARO c1cnc(N2CC[NH2+]CC2)nc1 world O=C1C=C[C@H]2CO[C@@H]1O2 ZINC000000078169 36/80/25/169368025 HITOXZPZGPXYHY-UJURSFKZSA-N 0 126.111 AB -0.133 0 Mild ref ABEARN O=C1C=C[C@H]2CO[C@@H]1O2 in-vitro O=C1C=C[C@@H]2CO[C@H]1O2 ZINC000000078172 36/79/11/169367911 HITOXZPZGPXYHY-XINAWCOVSA-N 0 126.111 AB -0.133 0 Mild ref ABEARN O=C1C=C[C@@H]2CO[C@H]1O2 COC(=O)c1nccnc1N ZINC000000108965 13/79/86/168137986 INCSQLZZXBPATR-UHFFFAOYSA-N 0 153.141 AB -0.155 0 Anodyne ref ABAARN COC(=O)c1nccnc1N in-vitro CC(=O)N[C@@H](C)C(=O)O ZINC000000114134 27/67/64/166276764 KTHDTJVBEPMMGL-VKHMYHEASA-N -1 131.131 AB -0.404 0 Anodyne ref ABAARM CC(=O)N[C@@H](C)C(=O)[O-] in-man endogenous CC(=O)N[C@H](C)C(=O)O ZINC000000114138 28/27/28/166282728 KTHDTJVBEPMMGL-GSVOUGTGSA-N -1 131.131 AB -0.404 0 Anodyne ref ABAARM CC(=O)N[C@H](C)C(=O)[O-] endogenous in-vivo NNC(=O)c1ccc(O)cc1 ZINC000000122698 17/73/66/560177366 ZMZGIVVRBMFZSG-UHFFFAOYSA-N -1 152.153 AB -0.004 3 Reactive high ABGAHM NNC(=O)c1ccc([O-])cc1 in-vitro NNC(=O)c1ccc(O)cc1 ZINC000000122698 17/73/65/560177365 ZMZGIVVRBMFZSG-UHFFFAOYSA-N 0 152.153 AB -0.004 0 Reactive ref ABGARN NNC(=O)c1ccc(O)cc1 in-vitro O=C(O)CCn1cncn1 ZINC000000128315 34/05/44/169340544 KIJGYTNIFKJHJQ-UHFFFAOYSA-N -1 141.13 AB -0.247 0 Anodyne ref ABAARM O=C([O-])CCn1cncn1 CN1C(=O)N(C)C2C1N(C)C(=O)N2C ZINC000000134163 89/53/34/167895334 XIUUSFJTJXFNGH-UHFFFAOYSA-N 0 198.226 AB -0.367 0 Anodyne ref ABAARN CN1C(=O)N(C)C2C1N(C)C(=O)N2C in-vitro N#CCC(=O)N1CCOCC1 ZINC000000143700 09/32/46/169093246 AUZPMUJGZZSMCP-UHFFFAOYSA-N 0 154.169 AB -0.241 0 Mild ref ABEARN N#CCC(=O)N1CCOCC1 NNc1ccc(S(N)(=O)=O)cc1 ZINC000000152965 92/85/43/342928543 NBJSNAGTUCWQRO-UHFFFAOYSA-N 0 187.224 AB -0.38 0 Anodyne ref ABAARN NNc1ccc(S(N)(=O)=O)cc1 in-vivo O=C1CCC(C(=O)O)=NN1 ZINC000000153007 36/96/96/169369696 VUADWGRLHPTYPI-UHFFFAOYSA-N -1 142.114 AB -0.663 0 Anodyne ref ABAARM O=C1CCC(C(=O)[O-])=NN1 OC1(O)CCNCC1 ZINC000000155142 92/89/92/342928992 TUDHHJQPQZFEIH-UHFFFAOYSA-N 1 117.148 AB -0.949 0 Anodyne ref ABAARO OC1(O)CC[NH2+]CC1 in-vitro CC1(C)COC(=O)[C@H]1O ZINC000000155362 92/89/20/342928920 SERHXTVXHNVDKA-SCSAIBSYSA-N 0 130.143 AB -0.07 0 Anodyne ref ABAARN CC1(C)COC(=O)[C@H]1O in-man CC1(C)COC(=O)[C@@H]1O ZINC000000155364 92/89/24/342928924 SERHXTVXHNVDKA-BYPYZUCNSA-N 0 130.143 AB -0.07 0 Anodyne ref ABAARN CC1(C)COC(=O)[C@@H]1O in-man metabolite O=CN1CCNCC1 ZINC000000155418 39/84/05/169398405 MSSDTZLYNMFTKN-UHFFFAOYSA-N 0 114.148 AB -0.952 1 Anodyne mid ABAAMN O=CN1CCNCC1 in-vitro O=CN1CCNCC1 ZINC000000155418 39/84/04/169398404 MSSDTZLYNMFTKN-UHFFFAOYSA-N 1 114.148 AB -0.952 0 Anodyne ref ABAARO O=CN1CC[NH2+]CC1 in-vitro NC(=O)c1ncccc1O ZINC000000156997 92/93/19/342929319 VIHUZJYFQOEUMI-UHFFFAOYSA-N -1 138.126 AB -0.114 1 Anodyne mid ABAAMM NC(=O)c1ncccc1[O-] NC(=O)c1ncccc1O ZINC000000156997 92/93/17/342929317 VIHUZJYFQOEUMI-UHFFFAOYSA-N 0 138.126 AB -0.114 0 Anodyne ref ABAARN NC(=O)c1ncccc1O NC(=O)c1ccccc1C(N)=O ZINC000000157120 92/93/76/342929376 NAYYNDKKHOIIOD-UHFFFAOYSA-N 0 164.164 AB -0.116 0 Anodyne ref ABAARN NC(=O)c1ccccc1C(N)=O in-vitro C[C@H](O)CNC[C@@H](C)O ZINC000000157558 92/93/47/342929347 LVTYICIALWPMFW-OLQVQODUSA-N 1 133.191 AB -0.662 0 Anodyne ref ABAARO C[C@H](O)C[NH2+]C[C@@H](C)O in-man C[C@H](O)CNC[C@H](C)O ZINC000000157560 57/99/63/168579963 LVTYICIALWPMFW-WDSKDSINSA-N 1 133.191 AB -0.662 0 Anodyne ref ABAARO C[C@H](O)C[NH2+]C[C@H](C)O in-man N#Cc1cn(C2CC2)c(=O)[nH]c1=O ZINC000000161375 12/91/94/169129194 JYEPSAYHKIJMKT-UHFFFAOYSA-N -1 177.163 AB -0.257 0 Mild ref ABEARM N#Cc1cn(C2CC2)c(=O)[n-]c1=O C=C1[C@@H](C(=O)O)[C@@H]1C(=O)O ZINC000000161611 15/09/23/166150923 XZVHROKAQFFOCA-QWWZWVQMSA-N -2 142.11 AB -0.042 0 Mild ref ABEARL C=C1[C@@H](C(=O)[O-])[C@@H]1C(=O)[O-] COC(=O)C(OC)C(=O)OC ZINC000000164434 07/95/09/168079509 ORXJMBXYSGGCHG-UHFFFAOYSA-N 0 162.141 AB -0.653 0 Anodyne ref ABAARN COC(=O)C(OC)C(=O)OC NC(=O)[C@@H]1CCCCN1 ZINC000000168024 16/06/56/169160656 XIMBESZRBTVIOD-YFKPBYRVSA-N 0 128.175 AB -0.386 3 Anodyne high ABAAHN NC(=O)[C@@H]1CCCCN1 in-vitro NC(=O)[C@@H]1CCCCN1 ZINC000000168024 16/06/54/169160654 XIMBESZRBTVIOD-YFKPBYRVSA-N 1 128.175 AB -0.386 0 Anodyne ref ABAARO NC(=O)[C@@H]1CCCC[NH2+]1 in-vitro O=C(O)CCn1ccc(=O)[nH]c1=O ZINC000000182954 33/99/77/169339977 LREWQDQQBBUISJ-UHFFFAOYSA-N -1 184.151 AB -0.989 0 Anodyne ref ABAARM O=C([O-])CCn1ccc(=O)[nH]c1=O Cc1cc(C)n(CC(=O)O)c(=O)n1 ZINC000000189443 93/12/59/342931259 RRROEJCGBTXLGK-UHFFFAOYSA-N -1 182.179 AB -0.055 0 Anodyne ref ABAARM Cc1cc(C)n(CC(=O)[O-])c(=O)n1 O=C(O)CNC(=O)c1cccnc1 ZINC000000206818 34/10/71/169341071 ZBSGKPYXQINNGF-UHFFFAOYSA-N -1 180.163 AB -0.104 0 Anodyne ref ABAARM O=C([O-])CNC(=O)c1cccnc1 in-man endogenous NC(=O)[C@@H]1CSCC1=O ZINC000000236572 16/07/44/169160744 GRLSPIFOIDNFTL-GSVOUGTGSA-N 0 145.183 AB -0.596 0 Anodyne ref ABAARN NC(=O)[C@@H]1CSCC1=O NC(=O)[C@H]1CSCC1=O ZINC000000236574 16/46/47/169164647 GRLSPIFOIDNFTL-VKHMYHEASA-N 0 145.183 AB -0.596 0 Anodyne ref ABAARN NC(=O)[C@H]1CSCC1=O CC12CNCC(C)(CNC1)C2=O ZINC000000247036 93/19/98/342931998 VAXDAORNOMZREO-UHFFFAOYSA-N 2 168.24 AB -0.225 2 Anodyne low ABAALP CC12C[NH2+]CC(C)(C[NH2+]C1)C2=O CC12CNCC(C)(CNC1)C2=O ZINC000000247036 93/19/96/342931996 VAXDAORNOMZREO-UHFFFAOYSA-N 1 168.24 AB -0.225 0 Anodyne ref ABAARO CC12CNCC(C)(C[NH2+]C1)C2=O N#Cc1nnc2ccnn2c1N ZINC000000250355 13/12/31/169131231 IBDFEAAYRWQLBK-UHFFFAOYSA-N 0 160.14 AB -0.422 0 Mild ref ABEARN N#Cc1nnc2ccnn2c1N CC1=NNC(=O)[C@@H]1CCC(=O)O ZINC000000265297 93/24/58/342932458 QXCDEFDXIXQKDJ-RXMQYKEDSA-N -2 170.168 AB -0.027 3 Anodyne high ABAAHL Cc1[n-][nH]c(=O)c1CCC(=O)[O-] CC1=NNC(=O)[C@@H]1CCC(=O)O ZINC000000265297 93/24/57/342932457 QXCDEFDXIXQKDJ-RXMQYKEDSA-N -1 170.168 AB -0.027 0 Anodyne ref ABAARM Cc1[nH][nH]c(=O)c1CCC(=O)[O-] O=C(O)CCC(=O)N1CCOCC1 ZINC000000294572 93/29/61/342932961 OJFWUNYQLGJYEO-UHFFFAOYSA-N -1 187.195 AB -0.29 0 Anodyne ref ABAARM O=C([O-])CCC(=O)N1CCOCC1 O=C(O)Cn1ccccc1=O ZINC000000336881 34/51/92/169345192 VMONVJKJUDZYIE-UHFFFAOYSA-N -1 153.137 AB -0.067 0 Anodyne ref ABAARM O=C([O-])Cn1ccccc1=O CN1C[C@]2(C)CNC[C@](C)(C1)C2O ZINC000000374882 93/51/42/342935142 HDNDFGNEEKOHMW-PBINXNQUSA-N 2 184.283 AB -0.092 1 Anodyne mid ABAAMP C[N@@H+]1C[C@]2(C)C[NH2+]C[C@](C)(C1)C2O CN1C[C@]2(C)CNC[C@](C)(C1)C2O ZINC000000374882 93/51/40/342935140 HDNDFGNEEKOHMW-PBINXNQUSA-N 2 184.283 AB -0.092 1 Anodyne mid ABAAMP C[N@H+]1C[C@]2(C)C[NH2+]C[C@](C)(C1)C2O CN1C[C@]2(C)CNC[C@](C)(C1)C2O ZINC000000374882 93/51/38/342935138 HDNDFGNEEKOHMW-PBINXNQUSA-N 2 184.283 AB -0.092 0 Anodyne ref ABAARP CN1C[C@]2(C)C[NH2+]C[C@](C)(C1)C2O CC(CO)(CO)C(=O)O ZINC000000388059 93/55/15/342935515 PTBDIHRZYDMNKB-UHFFFAOYSA-N -1 134.131 AB -0.938 0 Anodyne ref ABAARM CC(CO)(CO)C(=O)[O-] NCCc1cnc[nH]1 ZINC000000388081 19/86/97/169198697 NTYJJOPFIAHURM-UHFFFAOYSA-N 2 111.148 AB -0.089 2 Anodyne low ABAALP [NH3+]CCc1c[nH]c[nH+]1 fda endogenous NCCc1cnc[nH]1 ZINC000000388081 19/86/95/169198695 NTYJJOPFIAHURM-UHFFFAOYSA-N 2 111.148 AB -0.089 2 Anodyne low ABAALP [NH3+]CCc1c[nH+]c[nH]1 fda endogenous NCCc1cnc[nH]1 ZINC000000388081 19/86/94/169198694 NTYJJOPFIAHURM-UHFFFAOYSA-N 1 111.148 AB -0.089 0 Anodyne ref ABAARO [NH3+]CCc1c[nH]cn1 fda endogenous OC1CCNCC1 ZINC000000388185 42/23/44/169422344 HDOWRFHMPULYOA-UHFFFAOYSA-N 1 101.149 AB -0.269 0 Anodyne ref ABAARO OC1CC[NH2+]CC1 COC(=O)CC(=O)OC ZINC000000388229 08/41/35/168084135 BEPAFCGSDWSTEL-UHFFFAOYSA-N 0 132.115 AB -0.278 0 Anodyne ref ABAARN COC(=O)CC(=O)OC CCC(CO)(CO)CO ZINC000000388288 93/56/07/342935607 ZJCCRDAZUWHFQH-UHFFFAOYSA-N 0 134.175 AB -0.64 0 Anodyne ref ABAARN CCC(CO)(CO)CO O=C1c2ccccc2C(=O)C1(O)O ZINC000000388306 39/33/93/169393393 FEMOMIGRRWSMCU-UHFFFAOYSA-N -1 178.143 AB -0.254 3 Clean high ABCAHM O=C1c2ccccc2C(=O)C1([O-])O in-vitro O=C1c2ccccc2C(=O)C1(O)O ZINC000000388306 39/33/92/169393392 FEMOMIGRRWSMCU-UHFFFAOYSA-N 0 178.143 AB -0.254 0 Clean ref ABCARN O=C1c2ccccc2C(=O)C1(O)O in-vitro O=C(O)CC(=O)CC(=O)O ZINC000000388410 93/59/54/342935954 OXTNCQMOKLOUAM-UHFFFAOYSA-N -2 146.098 AB -0.495 0 Anodyne ref ABAARL O=C([O-])CC(=O)CC(=O)[O-] in-man endogenous CCOC(OCC)C(N)=O ZINC000000388476 37/97/60/167379760 DSKGWFQMJHBHRT-UHFFFAOYSA-N 0 147.174 AB -0.129 0 Anodyne ref ABAARN CCOC(OCC)C(N)=O CC1(C)NC(=O)NC1=O ZINC000000391024 93/63/42/342936342 YIROYDNZEPTFOL-UHFFFAOYSA-N 0 128.131 AB -0.396 0 Anodyne ref ABAARN CC1(C)NC(=O)NC1=O CNCC(OC)OC ZINC000000391196 93/63/65/342936365 HUMIEJNVCICTPJ-UHFFFAOYSA-N 0 119.164 AB -0.175 3 Anodyne high ABAAHN CNCC(OC)OC CNCC(OC)OC ZINC000000391196 93/63/64/342936364 HUMIEJNVCICTPJ-UHFFFAOYSA-N 0 119.164 AB -0.175 0 Anodyne ref ABAARN C[NH2+]CC(OC)OC CCOC(=O)[C@H](C)O ZINC000000391793 35/91/27/167359127 LZCLXQDLBQLTDK-BYPYZUCNSA-N 0 118.132 AB -0.07 0 Anodyne ref ABAARN CCOC(=O)[C@H](C)O in-man endogenous NC(=O)[C@@H]1CCCN1 ZINC000000391898 16/15/35/169161535 VLJNHYLEOZPXFW-BYPYZUCNSA-N 1 114.148 AB -0.776 0 Anodyne ref ABAARO NC(=O)[C@@H]1CCC[NH2+]1 in-vitro NC(=O)[C@H]1CCCN1 ZINC000000391899 16/30/83/169163083 VLJNHYLEOZPXFW-SCSAIBSYSA-N 1 114.148 AB -0.776 0 Anodyne ref ABAARO NC(=O)[C@H]1CCC[NH2+]1 in-vitro OC[C@@H]1CCCN1 ZINC000000391904 27/77/35/351277735 HVVNJUAVDAZWCB-YFKPBYRVSA-N 1 101.149 AB -0.269 0 Anodyne ref ABAARO OC[C@@H]1CCC[NH2+]1 in-vitro NC(=O)N1CCC[C@H]1C(=O)O ZINC000000403625 41/10/49/574411049 RTNFBJXLYMERBB-BYPYZUCNSA-N -1 158.157 AB -0.386 0 Anodyne ref ABAARM NC(=O)N1CCC[C@H]1C(=O)[O-] in-vitro endogenous OC[C@@H](O)CN1CCCC1 ZINC000000405111 28/03/06/351280306 MFPZRSWYUKWRIQ-ZETCQYMHSA-N 1 145.202 AB -0.565 0 Anodyne ref ABAARO OC[C@@H](O)C[NH+]1CCCC1 OC[C@H](O)CN1CCCC1 ZINC000000405112 43/46/10/169434610 MFPZRSWYUKWRIQ-SSDOTTSWSA-N 1 145.202 AB -0.565 0 Anodyne ref ABAARO OC[C@H](O)C[NH+]1CCCC1 NCC(=O)Nc1ccncc1 ZINC000000408649 93/93/15/342939315 URQQNABSHOYOPO-UHFFFAOYSA-N 0 151.169 AB -0.021 1 Anodyne mid ABAAMN NCC(=O)Nc1ccncc1 NCC(=O)Nc1ccncc1 ZINC000000408649 93/93/12/342939312 URQQNABSHOYOPO-UHFFFAOYSA-N 0 151.169 AB -0.021 0 Anodyne ref ABAARN [NH3+]CC(=O)Nc1ccncc1 Cc1cc(C)n(-c2nncn2N)n1 ZINC000000440504 93/97/04/342939704 ZEYWMRPXQKIMIK-UHFFFAOYSA-N 0 178.199 AB -0.206 0 Anodyne ref ABAARN Cc1cc(C)n(-c2nncn2N)n1 N#Cc1cnc(O)nc1N ZINC000000492965 12/90/15/169129015 KFDKBQHGALFUAJ-UHFFFAOYSA-N 0 136.114 AB -0.364 2 Mild low ABEALN N#Cc1c[nH]c(=O)nc1N N#Cc1cnc(O)nc1N ZINC000000492965 12/90/11/169129011 KFDKBQHGALFUAJ-UHFFFAOYSA-N -1 136.114 AB -0.364 0 Mild ref ABEARM N#Cc1c[n-]c(=O)nc1N CO[C@@H]1NC(=S)N[C@H]1OC ZINC000000496349 99/55/83/170995583 IWFSOAMKSAADIJ-IMJSIDKUSA-N 0 162.214 AB -0.591 0 Anodyne ref ABAARN CO[C@@H]1NC(=S)N[C@H]1OC Nc1ccc([C@H](O)[C@@H](N)CO)cc1 ZINC000000519806 29/35/37/169293537 HOSHJSFGXZIFCZ-IUCAKERBSA-N 0 182.223 AB -0.378 3 Anodyne high ABAAHN Nc1ccc([C@H](O)[C@@H](N)CO)cc1 Nc1ccc([C@H](O)[C@@H](N)CO)cc1 ZINC000000519806 29/35/35/169293535 HOSHJSFGXZIFCZ-IUCAKERBSA-N 1 182.223 AB -0.378 0 Anodyne ref ABAARO Nc1ccc([C@H](O)[C@@H]([NH3+])CO)cc1 CC(C)OC[C@H](O)CN ZINC000000524917 94/07/28/342940728 JYUZUSPLWIAHDJ-ZCFIWIBFSA-N 1 133.191 AB -0.269 0 Anodyne ref ABAARO CC(C)OC[C@H](O)C[NH3+] CC(C)OC[C@@H](O)CN ZINC000000524919 94/07/61/342940761 JYUZUSPLWIAHDJ-LURJTMIESA-N 1 133.191 AB -0.269 0 Anodyne ref ABAARO CC(C)OC[C@@H](O)C[NH3+] CC1=C(C(=O)O)[C@H](CC(=O)O)C(=O)N1 ZINC000000539105 94/07/02/342940702 DVWRJIDFABZYGY-BYPYZUCNSA-N -2 199.162 AB -0.434 0 Anodyne ref ABAARL CC1=C(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)N1 NCCn1cccn1 ZINC000000873902 20/11/43/169201143 UIWDESVQLUNCRV-UHFFFAOYSA-N 1 111.148 AB -0.158 0 Anodyne ref ABAARO [NH3+]CCn1cccn1 N[C@@H](CS)C(=O)O ZINC000000895042 24/62/22/169246222 XUJNEKJLAYXESH-REOHCLBHSA-N 0 121.161 AB -0.672 0 Mild ref ABEARN [NH3+][C@@H](CS)C(=O)[O-] fda endogenous O=c1cc[nH]c(=O)[nH]1 ZINC000000895045 28/16/88/351281688 ISAKRJDGNUQOIC-UHFFFAOYSA-N -1 112.088 AB -0.937 3 Anodyne high ABAAHM O=c1cc[nH]c(=O)[n-]1 in-man endogenous O=c1cc[nH]c(=O)[nH]1 ZINC000000895045 28/16/71/351281671 ISAKRJDGNUQOIC-UHFFFAOYSA-N 0 112.088 AB -0.937 0 Anodyne ref ABAARN O=c1cc[nH]c(=O)[nH]1 in-man endogenous Nc1nc2[nH]cnc2c(=O)[nH]1 ZINC000000895129 30/71/34/169307134 UYTPUPDQBNUYGX-UHFFFAOYSA-N 0 151.129 AB -0.772 0 Anodyne ref ABAARN Nc1nc2[nH]cnc2c(=O)[nH]1 in-man endogenous C[C@H](O)CO ZINC000000895316 58/09/82/168580982 DNIAPMSPPWPWGF-VKHMYHEASA-N 0 76.095 AB -0.641 0 Anodyne ref ABAARN C[C@H](O)CO fda endogenous C[C@@H](O)CO ZINC000000895318 39/61/81/168396181 DNIAPMSPPWPWGF-GSVOUGTGSA-N 0 76.095 AB -0.641 0 Anodyne ref ABAARN C[C@@H](O)CO fda endogenous C#CC(=O)O ZINC000000895391 01/14/36/166011436 UORVCLMRJXCDCP-UHFFFAOYSA-N -1 70.047 AB -0.296 0 Mild ref ABEARM C#CC(=O)[O-] in-man endogenous CN(C)CC(=O)O ZINC000000895466 94/16/58/342941658 FFDGPVCHZBVARC-UHFFFAOYSA-N 0 103.121 AB -0.367 0 Anodyne ref ABAARN C[NH+](C)CC(=O)[O-] in-man endogenous C[C@@H](O)CC(=O)O ZINC000000895486 39/02/45/168390245 WHBMMWSBFZVSSR-GSVOUGTGSA-N -1 104.105 AB -0.158 0 Anodyne ref ABAARM C[C@@H](O)CC(=O)[O-] in-man endogenous CC(=O)CO ZINC000000895664 24/37/45/166243745 XLSMFKSTNGKWQX-UHFFFAOYSA-N 0 74.079 AB -0.432 0 Anodyne ref ABAARN CC(=O)CO in-man endogenous C#CCO ZINC000000895974 02/84/26/166028426 TVDSBUOJIPERQY-UHFFFAOYSA-N 0 56.064 AB -0.388 0 Mild ref ABEARN C#CCO in-vitro metabolite