NCCc1cc[nH]n1 ZINC000000001028 19/82/47/169198247 JXDFEQONERDKSS-UHFFFAOYSA-N 1 111.148 AB -0.089 1 Anodyne mid ABAAMO [NH3+]CCc1ccn[nH]1 world NCCc1cc[nH]n1 ZINC000000001028 19/82/45/169198245 JXDFEQONERDKSS-UHFFFAOYSA-N 1 111.148 AB -0.089 0 Anodyne ref ABAARO [NH3+]CCc1cc[nH]n1 world 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 C[N+](C)(C)NCCC(=O)O ZINC000000003864 92/35/80/342923580 PVBQYTCFVWZSJK-UHFFFAOYSA-O 1 147.198 AB -0.328 1 Bother mid ABBAMO C[N+](C)(C)[NH2+]CCC(=O)[O-] in-man C[N+](C)(C)NCCC(=O)O ZINC000000003864 92/35/79/342923579 PVBQYTCFVWZSJK-UHFFFAOYSA-O 0 147.198 AB -0.328 0 Bother ref ABBARN C[N+](C)(C)NCCC(=O)[O-] in-man 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 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 NC(=O)Cn1ccnc1 ZINC000000105135 15/49/71/169154971 MEAVLRNBGURMFI-UHFFFAOYSA-N 1 125.131 AB -0.632 2 Anodyne low ABAALO NC(=O)Cn1cc[nH+]c1 NC(=O)Cn1ccnc1 ZINC000000105135 15/49/69/169154969 MEAVLRNBGURMFI-UHFFFAOYSA-N 0 125.131 AB -0.632 0 Anodyne ref ABAARN NC(=O)Cn1ccnc1 Nc1ccc([C@H](O)[C@H](O)CO)cc1 ZINC000000106318 29/40/64/169294064 KKWRDXHQCFVSDH-BDAKNGLRSA-N 0 183.207 AB -0.345 0 Anodyne ref ABAARN Nc1ccc([C@H](O)[C@H](O)CO)cc1 Nc1ccc([C@@H](O)[C@H](O)CO)cc1 ZINC000000106320 29/36/68/169293668 KKWRDXHQCFVSDH-RKDXNWHRSA-N 0 183.207 AB -0.345 0 Anodyne ref ABAARN Nc1ccc([C@@H](O)[C@H](O)CO)cc1 Nc1ccc([C@H](O)[C@@H](O)CO)cc1 ZINC000000106325 29/41/57/169294157 KKWRDXHQCFVSDH-IUCAKERBSA-N 0 183.207 AB -0.345 0 Anodyne ref ABAARN Nc1ccc([C@H](O)[C@@H](O)CO)cc1 Nc1ccc([C@@H](O)[C@@H](O)CO)cc1 ZINC000000106327 29/40/70/169294070 KKWRDXHQCFVSDH-DTWKUNHWSA-N 0 183.207 AB -0.345 0 Anodyne ref ABAARN Nc1ccc([C@@H](O)[C@@H](O)CO)cc1 C[C@H]1CN(C=O)CCN1C=O ZINC000000122337 92/72/38/342927238 BIVIDKSECBOVNI-ZETCQYMHSA-N 0 156.185 AB -0.695 0 Anodyne ref ABAARN C[C@H]1CN(C=O)CCN1C=O C[C@@H]1CN(C=O)CCN1C=O ZINC000000122340 27/07/89/351270789 BIVIDKSECBOVNI-SSDOTTSWSA-N 0 156.185 AB -0.695 0 Anodyne ref ABAARN C[C@@H]1CN(C=O)CCN1C=O 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 C[C@]1(C2CC2)NC(=O)NC1=O ZINC000000129246 92/78/66/342927866 NSJNDFMJXLKSSR-SSDOTTSWSA-N 0 154.169 AB -0.005 0 Anodyne ref ABAARN C[C@]1(C2CC2)NC(=O)NC1=O C[C@@]1(C2CC2)NC(=O)NC1=O ZINC000000129248 92/77/88/342927788 NSJNDFMJXLKSSR-ZETCQYMHSA-N 0 154.169 AB -0.005 0 Anodyne ref ABAARN C[C@@]1(C2CC2)NC(=O)NC1=O 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-man NNC(=O)c1ccc(N)cc1 ZINC000000134424 17/73/81/560177381 WPBZMCGPFHZRHJ-UHFFFAOYSA-N 0 151.169 AB -0.128 0 Reactive ref ABGARN NNC(=O)c1ccc(N)cc1 in-vitro NNC(=O)c1cccnc1 ZINC000000152498 17/73/79/560177379 KFUSANSHCADHNJ-UHFFFAOYSA-N 0 137.142 AB -0.315 0 Reactive ref ABGARN NNC(=O)c1cccnc1 in-vitro 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 C[N+](C)(C)C[C@@H](O)CC(=O)O ZINC000000154729 92/89/27/342928927 PHIQHXFUZVPYII-LURJTMIESA-O 0 162.209 AB -0.472 0 Bother ref ABBARN C[N+](C)(C)C[C@@H](O)CC(=O)[O-] world metabolite CCOC(=O)c1c[nH]c(=O)[nH]c1=O ZINC000000156809 36/69/88/167366988 MKNYHTGOVKPZMU-UHFFFAOYSA-N -1 184.151 AB -0.76 3 Anodyne high ABAAHM CCOC(=O)c1c[nH]c(=O)[n-]c1=O CCOC(=O)c1c[nH]c(=O)[nH]c1=O ZINC000000156809 36/69/87/167366987 MKNYHTGOVKPZMU-UHFFFAOYSA-N 0 184.151 AB -0.76 0 Anodyne ref ABAARN CCOC(=O)c1c[nH]c(=O)[nH]c1=O CN(C)C(=O)CC#N ZINC000000159933 92/97/64/342929764 MATJPVGBSAQWAC-UHFFFAOYSA-N 0 112.132 AB -0.012 0 Mild ref ABEARN CN(C)C(=O)CC#N Cc1cc(=O)[nH]c(=O)[nH]1 ZINC000000162484 93/00/25/342930025 SHVCSCWHWMSGTE-UHFFFAOYSA-N 0 126.115 AB -0.628 0 Anodyne ref ABAARN Cc1cc(=O)[nH]c(=O)[nH]1 in-vitro Nc1ccccc1S(N)(=O)=O ZINC000000163348 29/88/51/169298851 YAZSBRQTAHVVGE-UHFFFAOYSA-N 0 172.209 AB -0.084 0 Anodyne ref ABAARN Nc1ccccc1S(N)(=O)=O in-vivo Nc1ccnc2ncnn12 ZINC000000167784 30/04/59/169300459 QOXCEADXSTZKHA-UHFFFAOYSA-N 0 135.13 AB -0.294 0 Anodyne ref ABAARN Nc1ccnc2ncnn12 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 Cn1ncc(C#N)c1N ZINC000000169364 06/24/78/169062478 MZFBWODPTSTYAI-UHFFFAOYSA-N 0 122.131 AB -0.126 0 Mild ref ABEARN Cn1ncc(C#N)c1N in-vitro O=C1NC(=O)N2CSC[C@@H]12 ZINC000000170582 93/10/58/342931058 VSHNGALPNIMBCM-VKHMYHEASA-N -1 158.182 AB -0.389 3 Anodyne high ABAAHM O=C1[N-]C(=O)N2CSC[C@@H]12 O=C1NC(=O)N2CSC[C@@H]12 ZINC000000170582 93/10/53/342931053 VSHNGALPNIMBCM-VKHMYHEASA-N 0 158.182 AB -0.389 0 Anodyne ref ABAARN O=C1NC(=O)N2CSC[C@@H]12 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 CC(=O)N1CSC[C@H]1C(=O)O ZINC000000196207 26/57/72/166265772 WXTBYSIPOKXCPM-YFKPBYRVSA-N -1 175.209 AB -0.008 0 Anodyne ref ABAARM CC(=O)N1CSC[C@H]1C(=O)[O-] in-vitro CC(=O)N1CSC[C@@H]1C(=O)O ZINC000000196209 26/71/24/166267124 WXTBYSIPOKXCPM-RXMQYKEDSA-N -1 175.209 AB -0.008 0 Anodyne ref ABAARM CC(=O)N1CSC[C@@H]1C(=O)[O-] 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 N#Cc1nnc2ccnn2c1N ZINC000000250355 13/12/31/169131231 IBDFEAAYRWQLBK-UHFFFAOYSA-N 0 160.14 AB -0.422 0 Mild ref ABEARN N#Cc1nnc2ccnn2c1N O=C1CSC[C@@H](C(=O)O)N1 ZINC000000259584 38/04/72/169380472 ZCITVSIKDJSWSS-VKHMYHEASA-N -1 161.182 AB -0.697 0 Anodyne ref ABAARM O=C1CSC[C@@H](C(=O)[O-])N1 O=C1CSC[C@H](C(=O)O)N1 ZINC000000259586 38/10/02/169381002 ZCITVSIKDJSWSS-GSVOUGTGSA-N -1 161.182 AB -0.697 0 Anodyne ref ABAARM O=C1CSC[C@H](C(=O)[O-])N1 Cn1c(Cl)cc(=O)n(C)c1=O ZINC000000333864 03/21/73/169032173 VATQPUHLFQHDBD-UHFFFAOYSA-N 0 174.587 AB -0.263 0 Anodyne ref ABAARN Cn1c(Cl)cc(=O)n(C)c1=O O=C1NC(=O)c2ncccc21 ZINC000000334954 38/53/36/169385336 ZRKGTINFVOLLNT-UHFFFAOYSA-N 0 148.121 AB -0.035 1 Anodyne mid ABAAMN O=C1NC(=O)c2ncccc21 in-vitro O=C1NC(=O)c2ncccc21 ZINC000000334954 38/53/35/169385335 ZRKGTINFVOLLNT-UHFFFAOYSA-N -1 148.121 AB -0.035 0 Anodyne ref ABAARM O=C1[N-]C(=O)c2ncccc21 in-vitro CCOC(=O)c1cnn(CCO)c1N ZINC000000389350 37/48/14/167374814 PTHDVPPLPCACPF-UHFFFAOYSA-N 0 199.21 AB -0.366 0 Anodyne ref ABAARN CCOC(=O)c1cnn(CCO)c1N COC1=CC(=O)NC1 ZINC000000389715 93/59/49/342935949 TXKQBYYDTLOLHA-UHFFFAOYSA-N 0 113.116 AB -0.354 0 Anodyne ref ABAARN COC1=CC(=O)NC1 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 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 OC[C@H]1CCCN1 ZINC000000391905 27/78/94/351277894 HVVNJUAVDAZWCB-RXMQYKEDSA-N 1 101.149 AB -0.269 0 Anodyne ref ABAARO OC[C@H]1CCC[NH2+]1 in-vitro Cc1ncc(S(C)(=O)=O)c(O)n1 ZINC000000394091 93/72/17/342937217 LOEFVJGHANFJTC-UHFFFAOYSA-N -1 188.208 AB -0.106 1 Anodyne mid ABAAMM Cc1ncc(S(C)(=O)=O)c(=O)[n-]1 Cc1ncc(S(C)(=O)=O)c(O)n1 ZINC000000394091 93/72/15/342937215 LOEFVJGHANFJTC-UHFFFAOYSA-N 0 188.208 AB -0.106 1 Anodyne mid ABAAMN Cc1ncc(S(C)(=O)=O)c(O)n1 Cc1ncc(S(C)(=O)=O)c(O)n1 ZINC000000394091 93/72/13/342937213 LOEFVJGHANFJTC-UHFFFAOYSA-N 0 188.208 AB -0.106 0 Anodyne ref ABAARN Cc1ncc(S(C)(=O)=O)c(=O)[nH]1 NC(=O)N1CCOCC1 ZINC000000394092 15/63/36/169156336 ZKWFSTHEYLJLEL-UHFFFAOYSA-N 0 130.147 AB -0.603 0 Anodyne ref ABAARN NC(=O)N1CCOCC1 CN(C)c1ncnc(N)n1 ZINC000000394205 93/70/26/342937026 MLIWWBOLVXREMI-UHFFFAOYSA-N 0 139.162 AB -0.48 0 Anodyne ref ABAARN CN(C)c1ncnc(N)n1 Cc1c[nH]c(=O)nc1N ZINC000000394712 93/75/02/342937502 LRSASMSXMSNRBT-UHFFFAOYSA-N 0 125.131 AB -0.339 0 Anodyne ref ABAARN Cc1c[nH]c(=O)nc1N in-man endogenous CCn1c(N)cc(=O)[nH]c1=O ZINC000000399854 93/83/47/342938347 QHEMDIZENXAVRQ-UHFFFAOYSA-N 0 155.157 AB -0.861 0 Anodyne ref ABAARN CCn1c(N)cc(=O)[nH]c1=O CCCn1c(N)cc(=O)[nH]c1=O ZINC000000401339 11/86/13/167118613 KTWOUYVBZDZRNV-UHFFFAOYSA-N 0 169.184 AB -0.471 0 Anodyne ref ABAARN CCCn1c(N)cc(=O)[nH]c1=O NC(=O)[C@@H]1CCCNC1 ZINC000000404452 16/11/15/169161115 BVOCPVIXARZNQN-RXMQYKEDSA-N 1 128.175 AB -0.529 0 Anodyne ref ABAARO NC(=O)[C@@H]1CCC[NH2+]C1 in-vitro NC(=O)[C@H]1CCCNC1 ZINC000000404453 16/23/22/169162322 BVOCPVIXARZNQN-YFKPBYRVSA-N 1 128.175 AB -0.529 0 Anodyne ref ABAARO NC(=O)[C@H]1CCC[NH2+]C1 in-vitro O=C(NCO)c1cccnc1 ZINC000000409246 32/93/72/169329372 JRFKIOFLCXKVOT-UHFFFAOYSA-N 0 152.153 AB -0.239 0 Anodyne ref ABAARN O=C(NCO)c1cccnc1 in-man 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 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 Nc1cc[nH]c(=O)n1 ZINC000000895210 28/97/12/169289712 OPTASPLRGRRNAP-UHFFFAOYSA-N 0 111.104 AB -0.648 0 Anodyne ref ABAARN Nc1cc[nH]c(=O)n1 in-man endogenous C[C@@H](CN)C(=O)O ZINC000000895531 34/21/22/168342122 QCHPKSFMDHPSNR-VKHMYHEASA-N 0 103.121 AB -0.334 0 Anodyne ref ABAARN C[C@@H](C[NH3+])C(=O)[O-] in-man endogenous C[C@H](CN)C(=O)O ZINC000000895587 52/78/29/168527829 QCHPKSFMDHPSNR-GSVOUGTGSA-N 0 103.121 AB -0.334 0 Anodyne ref ABAARN C[C@H](C[NH3+])C(=O)[O-] in-man endogenous O=C(O)[C@H]1CCN1 ZINC000000897437 35/25/93/169352593 IADUEWIQBXOCDZ-GSVOUGTGSA-N 0 101.105 AB -0.567 0 Anodyne ref ABAARN O=C([O-])[C@H]1CC[NH2+]1 in-man endogenous CC[C@@H](N)C(=O)O ZINC000000901329 94/19/72/342941972 QWCKQJZIFLGMSD-GSVOUGTGSA-N 0 103.121 AB -0.192 0 Anodyne ref ABAARN CC[C@@H]([NH3+])C(=O)[O-] in-man endogenous CC[C@H](N)C(=O)O ZINC000000901351 94/21/25/342942125 QWCKQJZIFLGMSD-VKHMYHEASA-N 0 103.121 AB -0.192 0 Anodyne ref ABAARN CC[C@H]([NH3+])C(=O)[O-] world endogenous CN[C@@H](C)C(=O)O ZINC000000901468 02/96/40/168029640 GDFAOVXKHJXLEI-VKHMYHEASA-N 0 103.121 AB -0.321 0 Anodyne ref ABAARN C[NH2+][C@@H](C)C(=O)[O-] in-vitro Nc1ncnc(N)c1N ZINC000000967361 30/96/60/169309660 MPNBXFXEMHPGTK-UHFFFAOYSA-N 0 125.135 AB -0.777 1 Anodyne mid ABAAMN Nc1ncnc(N)c1N in-vitro Nc1ncnc(N)c1N ZINC000000967361 30/96/58/169309658 MPNBXFXEMHPGTK-UHFFFAOYSA-N 1 125.135 AB -0.777 0 Anodyne ref ABAARO Nc1nc[nH+]c(N)c1N in-vitro Cc1c(C(=O)O)nnn1C ZINC000000967424 70/73/87/168707387 CTIOCGQJYWNIBA-UHFFFAOYSA-N -1 141.13 AB -0.178 0 Anodyne ref ABAARM Cc1c(C(=O)[O-])nnn1C O=C(O)CN1CCC(C(=O)O)CC1 ZINC000000977842 34/06/89/169340689 QIJHOVKZVCDCBT-UHFFFAOYSA-N -1 187.195 AB -0.132 0 Anodyne ref ABAARM O=C([O-])C[NH+]1CCC(C(=O)[O-])CC1 CCOC(=O)c1nonc1N ZINC000001052721 37/85/68/167378568 JBXJNHVAOUVZML-UHFFFAOYSA-N 0 157.129 AB -0.171 0 Anodyne ref ABAARN CCOC(=O)c1nonc1N NC(=O)c1n[nH]cc1N ZINC000001072662 99/70/49/170997049 JVXDFTZWKFHULK-UHFFFAOYSA-N 0 126.119 AB -0.909 1 Anodyne mid ABAAMN NC(=O)c1[nH]ncc1N NC(=O)c1n[nH]cc1N ZINC000001072662 99/70/46/170997046 JVXDFTZWKFHULK-UHFFFAOYSA-N 0 126.119 AB -0.909 0 Anodyne ref ABAARN NC(=O)c1n[nH]cc1N Nc1nnc(-c2nonc2N)o1 ZINC000001087749 31/08/86/169310886 OBKWIOMZWRTISM-UHFFFAOYSA-N 0 168.116 AB -0.716 0 Anodyne ref ABAARN Nc1nnc(-c2nonc2N)o1 NC(=O)Cn1cc([N+](=O)[O-])cn1 ZINC000001103310 15/53/48/169155348 MVTANXJTPWHBTC-UHFFFAOYSA-N 0 170.128 AB -0.723 0 Bother ref ABBARN NC(=O)Cn1cc([N+](=O)[O-])cn1 CNC[C@H]1COCCO1 ZINC000001235133 01/36/62/168013662 YYQGIBVMSBPIEC-LURJTMIESA-N 1 131.175 AB -0.379 0 Anodyne ref ABAARO C[NH2+]C[C@H]1COCCO1 CNC[C@@H]1COCCO1 ZINC000001235134 01/00/92/168010092 YYQGIBVMSBPIEC-ZCFIWIBFSA-N 1 131.175 AB -0.379 0 Anodyne ref ABAARO C[NH2+]C[C@@H]1COCCO1 c1n[nH]c(-n2cnnc2)n1 ZINC000001300688 28/43/87/351284387 LUSKRWPZZNTOPG-UHFFFAOYSA-N 0 136.118 AB -0.615 0 Anodyne ref ABAARN c1nc(-n2cnnc2)n[nH]1 Nc1nc(C(F)(F)F)cc(=O)n1N ZINC000001399966 30/47/12/169304712 RXJGGWLLRAKHDL-UHFFFAOYSA-N 0 194.116 AB -0.442 0 Anodyne ref ABAARN Nc1nc(C(F)(F)F)cc(=O)n1N C[C@@H](C(N)=O)n1cncn1 ZINC000001401110 32/88/40/168328840 IGHKIJOLIYQKOO-BYPYZUCNSA-N 0 140.146 AB -0.676 0 Anodyne ref ABAARN C[C@@H](C(N)=O)n1cncn1 C[C@H](C(N)=O)n1cncn1 ZINC000001401111 94/48/02/342944802 IGHKIJOLIYQKOO-SCSAIBSYSA-N 0 140.146 AB -0.676 0 Anodyne ref ABAARN C[C@H](C(N)=O)n1cncn1 CN1CCN(c2nnc(N)s2)CC1 ZINC000001418510 94/48/13/342944813 RIHRWRZTPNBBAS-UHFFFAOYSA-N 1 199.283 AB -0.128 1 Anodyne mid ABAAMO C[NH+]1CCN(c2nnc(N)s2)CC1 CN1CCN(c2nnc(N)s2)CC1 ZINC000001418510 94/48/09/342944809 RIHRWRZTPNBBAS-UHFFFAOYSA-N 0 199.283 AB -0.128 0 Anodyne ref ABAARN CN1CCN(c2nnc(N)s2)CC1 C[C@H](O)C(=N)N ZINC000001439101 57/23/39/168572339 HLGDWKWUYZNZIF-REOHCLBHSA-N 1 88.11 AB -0.697 0 Anodyne ref ABAARO C[C@H](O)C(N)=[NH2+] Nc1ncnc(N)n1 ZINC000001445475 31/04/67/169310467 VZXTWGWHSMCWGA-UHFFFAOYSA-N 0 111.108 AB -0.964 0 Anodyne ref ABAARN Nc1ncnc(N)n1 in-vitro CC(C)C[C@H](NC(=O)CN)C(=O)O ZINC000001529368 28/61/62/351286162 DKEXFJVMVGETOO-LURJTMIESA-N -1 188.227 AB -0.439 3 Anodyne high ABAAHM CC(C)C[C@H](NC(=O)CN)C(=O)[O-] in-man endogenous CC(C)C[C@H](NC(=O)CN)C(=O)O ZINC000001529368 28/61/55/351286155 DKEXFJVMVGETOO-LURJTMIESA-N -1 188.227 AB -0.439 0 Anodyne ref ABAARM CC(C)C[C@H](NC(=O)C[NH3+])C(=O)[O-] in-man endogenous NC(=O)NCCCC[C@H](N)C(=O)O ZINC000001529431 15/86/33/169158633 XIGSAGMEBXLVJJ-YFKPBYRVSA-N 0 189.215 AB -0.763 0 Anodyne ref ABAARN NC(=O)NCCCC[C@H]([NH3+])C(=O)[O-] in-man endogenous N[C@@H](CCl)C(=O)O ZINC000001529480 18/09/63/560180963 ASBJGPTTYPEMLP-REOHCLBHSA-N -1 123.539 AB -0.363 3 Reactive high ABGAHM N[C@@H](CCl)C(=O)[O-] in-vitro metabolite N[C@@H](CCl)C(=O)O ZINC000001529480 18/09/62/560180962 ASBJGPTTYPEMLP-REOHCLBHSA-N 0 123.539 AB -0.363 0 Reactive ref ABGARN [NH3+][C@@H](CCl)C(=O)[O-] in-vitro metabolite N[C@@H](CCCC(=O)O)C(=O)O ZINC000001532798 24/37/61/169243761 OYIFNHCXNCRBQI-BYPYZUCNSA-N -1 161.157 AB -0.347 0 Anodyne ref ABAARM [NH3+][C@@H](CCCC(=O)[O-])C(=O)[O-] in-man aggregator endogenous CC[C@@H](C(N)=O)N1CCCC1=O ZINC000001547851 28/69/97/351286997 HPHUVLMMVZITSG-LURJTMIESA-N 0 170.212 AB -0.127 0 Anodyne ref ABAARN CC[C@@H](C(N)=O)N1CCCC1=O fda COC(=O)CCNCCC(=O)OC ZINC000001577255 08/68/22/168086822 PJBQUGMIXPCWOA-UHFFFAOYSA-N 0 189.211 AB -0.298 3 Anodyne high ABAAHN COC(=O)CCNCCC(=O)OC COC(=O)CCNCCC(=O)OC ZINC000001577255 08/68/20/168086820 PJBQUGMIXPCWOA-UHFFFAOYSA-N 1 189.211 AB -0.298 0 Anodyne ref ABAARO COC(=O)CC[NH2+]CCC(=O)OC CN1CCNC(=O)CC1 ZINC000001577586 94/88/19/342948819 FZYSZYWKHFCLSF-UHFFFAOYSA-N 0 128.175 AB -0.562 3 Anodyne high ABAAHN CN1CCNC(=O)CC1