Nc1nc(N)nc(NC2CC2)n1 ZINC000000001239 30/61/03/169306103 LVQDKIWDGQRHTE-UHFFFAOYSA-N 0 166.188 AB -0.39 3 Anodyne high ABAAHN Nc1nc(N)nc(NC2CC2)n1 world endogenous Nc1nc(N)nc(NC2CC2)n1 ZINC000000001239 30/61/00/169306100 LVQDKIWDGQRHTE-UHFFFAOYSA-N 1 166.188 AB -0.39 1 Anodyne mid ABAAMO Nc1nc(N)[nH+]c(NC2CC2)n1 world endogenous Nc1nc(N)nc(NC2CC2)n1 ZINC000000001239 30/60/99/169306099 LVQDKIWDGQRHTE-UHFFFAOYSA-N 1 166.188 AB -0.39 0 Anodyne ref ABAARO Nc1nc(NC2CC2)nc(N)[nH+]1 world endogenous 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 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 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 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 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 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 COC(=O)C(F)C(=O)OC ZINC000000158096 08/08/46/168080846 ZVXHZSXYHFBIEW-UHFFFAOYSA-N 0 150.105 AB -0.33 0 Anodyne ref ABAARN COC(=O)C(F)C(=O)OC 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 COc1cc(N)nc(N)n1 ZINC000000330430 23/68/66/168236866 OSBMJXWHJWWZJP-UHFFFAOYSA-N 1 140.146 AB -0.35 2 Anodyne low ABAALO COc1cc(N)[nH+]c(N)n1 COc1cc(N)nc(N)n1 ZINC000000330430 23/68/65/168236865 OSBMJXWHJWWZJP-UHFFFAOYSA-N 1 140.146 AB -0.35 1 Anodyne mid ABAAMO COc1cc(N)nc(N)[nH+]1 COc1cc(N)nc(N)n1 ZINC000000330430 23/68/64/168236864 OSBMJXWHJWWZJP-UHFFFAOYSA-N 0 140.146 AB -0.35 0 Anodyne ref ABAARN COc1cc(N)nc(N)n1 COc1cc(=O)[nH]c(=O)[nH]1 ZINC000000332734 22/64/16/168226416 SWNDNOHEVRPIDI-UHFFFAOYSA-N -1 142.114 AB -0.928 3 Anodyne high ABAAHM COc1cc(=O)[n-]c(=O)[nH]1 COc1cc(=O)[nH]c(=O)[nH]1 ZINC000000332734 22/64/14/168226414 SWNDNOHEVRPIDI-UHFFFAOYSA-N 0 142.114 AB -0.928 0 Anodyne ref ABAARN COc1cc(=O)[nH]c(=O)[nH]1 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 OC[C@@H]1CCCNC1 ZINC000000388342 27/68/76/351276876 VUNPWIPIOOMCPT-ZCFIWIBFSA-N 1 115.176 AB -0.022 0 Anodyne ref ABAARO OC[C@@H]1CCC[NH2+]C1 OC[C@H]1CCCNC1 ZINC000000388343 43/52/85/169435285 VUNPWIPIOOMCPT-LURJTMIESA-N 1 115.176 AB -0.022 0 Anodyne ref ABAARO OC[C@H]1CCC[NH2+]C1 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 O[C@H]1CCCNC1 ZINC000000388441 27/68/79/351276879 BIWOSRSKDCZIFM-YFKPBYRVSA-N 1 101.149 AB -0.269 0 Anodyne ref ABAARO O[C@H]1CCC[NH2+]C1 O=C(O)C1(C(=O)O)CC1 ZINC000000388470 99/43/85/170994385 FDKLLWKMYAMLIF-UHFFFAOYSA-N -2 130.099 AB -0.064 0 Anodyne ref ABAARL O=C([O-])C1(C(=O)[O-])CC1 COC(=O)C[C@H](C)O ZINC000000388770 09/67/79/168096779 LDLDJEAVRNAEBW-BYPYZUCNSA-N 0 118.132 AB -0.07 0 Anodyne ref ABAARN COC(=O)C[C@H](C)O in-man endogenous 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 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 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 CN1CC[C@@H](O)C1 ZINC000000404446 93/85/94/342938594 FLVFPAIGVBQGET-RXMQYKEDSA-N 1 101.149 AB -0.317 1 Anodyne mid ABAAMO C[N@H+]1CC[C@@H](O)C1 in-vitro CN1CC[C@@H](O)C1 ZINC000000404446 93/85/93/342938593 FLVFPAIGVBQGET-RXMQYKEDSA-N 1 101.149 AB -0.317 0 Anodyne ref ABAARO C[N@@H+]1CC[C@@H](O)C1 in-vitro CN1CC[C@H](O)C1 ZINC000000404448 93/87/06/342938706 FLVFPAIGVBQGET-YFKPBYRVSA-N 1 101.149 AB -0.317 1 Anodyne mid ABAAMO C[N@H+]1CC[C@H](O)C1 in-vitro CN1CC[C@H](O)C1 ZINC000000404448 93/87/03/342938703 FLVFPAIGVBQGET-YFKPBYRVSA-N 1 101.149 AB -0.317 0 Anodyne ref ABAARO C[N@@H+]1CC[C@H](O)C1 in-vitro 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 N[C@H](CCC(=O)O)C(=O)O ZINC000000895124 26/55/47/169265547 WHUUTDBJXJRKMK-GSVOUGTGSA-N -1 147.13 AB -0.737 0 Anodyne ref ABAARM [NH3+][C@H](CCC(=O)[O-])C(=O)[O-] 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 N[C@H](CS)C(=O)O ZINC000000895347 26/76/96/169267696 XUJNEKJLAYXESH-UWTATZPHSA-N 0 121.161 AB -0.672 0 Mild ref ABEARN [NH3+][C@H](CS)C(=O)[O-] in-man endogenous O=C(O)[C@@H]1CCCN1 ZINC000000895360 34/68/47/169346847 ONIBWKKTOPOVIA-BYPYZUCNSA-N 0 115.132 AB -0.177 0 Anodyne ref ABAARN O=C([O-])[C@@H]1CCC[NH2+]1 fda endogenous NC1(C(=O)O)CC1 ZINC000000895536 16/96/09/169169609 PAJPWUMXBYXFCZ-UHFFFAOYSA-N 0 101.105 AB -0.438 0 Anodyne ref ABAARN [NH3+]C1(C(=O)[O-])CC1 world endogenous Nc1nc(N)nc(Cl)n1 ZINC000000896288 30/56/68/169305668 FVFVNNKYKYZTJU-UHFFFAOYSA-N 0 145.553 AB -0.311 0 Anodyne ref ABAARN Nc1nc(N)nc(Cl)n1 in-vitro Nc1nc(=O)[nH]cc1F ZINC000000896546 30/50/37/169305037 XRECTZIEBJDKEO-UHFFFAOYSA-N -1 129.094 AB -0.509 3 Anodyne high ABAAHM Nc1nc(=O)[n-]cc1F fda biogenic Nc1nc(=O)[nH]cc1F ZINC000000896546 30/50/36/169305036 XRECTZIEBJDKEO-UHFFFAOYSA-N 0 129.094 AB -0.509 0 Anodyne ref ABAARN Nc1nc(=O)[nH]cc1F fda biogenic OC[C@@H]1CO1 ZINC000000900548 28/28/47/351282847 CTKINSOISVBQLD-GSVOUGTGSA-N 0 74.079 AB -0.623 0 Anodyne ref ABAARN OC[C@@H]1CO1 in-vitro 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 CCN1C(=O)C=CC1=O ZINC000000901367 94/20/29/342942029 HDFGOPSGAURCEO-UHFFFAOYSA-N 0 125.127 AB -0.069 0 Anodyne ref ABAARN CCN1C(=O)C=CC1=O in-vivo CC(C)(N)C(=O)O ZINC000000901801 28/34/13/351283413 FUOOLUPWFVMBKG-UHFFFAOYSA-N 0 103.121 AB -0.192 0 Anodyne ref ABAARN CC(C)([NH3+])C(=O)[O-] in-man endogenous Nc1nccnc1C(=O)O ZINC000000967253 30/98/32/169309832 ZAGZIOYVEIDDJA-UHFFFAOYSA-N -1 139.114 AB -0.243 0 Anodyne ref ABAARM Nc1nccnc1C(=O)[O-] in-vitro Nc1cc(N)ncn1 ZINC000000967323 28/67/97/169286797 MISVBCMQSJUHMH-UHFFFAOYSA-N 1 110.12 AB -0.359 1 Anodyne mid ABAAMO Nc1cc(N)[nH+]cn1 Nc1cc(N)ncn1 ZINC000000967323 28/67/95/169286795 MISVBCMQSJUHMH-UHFFFAOYSA-N 0 110.12 AB -0.359 0 Anodyne ref ABAARN Nc1cc(N)ncn1 O=C(O)[C@@H]1CSCN1 ZINC000000967473 34/91/26/169349126 DZLNHFMRPBPULJ-VKHMYHEASA-N -1 133.172 AB -0.266 1 Anodyne mid ABAAMM O=C([O-])[C@@H]1CSCN1 world O=C(O)[C@@H]1CSCN1 ZINC000000967473 34/91/25/169349125 DZLNHFMRPBPULJ-VKHMYHEASA-N 0 133.172 AB -0.266 0 Anodyne ref ABAARN O=C([O-])[C@@H]1CSC[NH2+]1 world Nc1nc(C(=O)O)n[nH]1 ZINC000001239568 30/50/32/169305032 MVRGLMCHDCMPKD-UHFFFAOYSA-N -1 128.091 AB -0.915 0 Anodyne ref ABAARM Nc1nc(C(=O)[O-])n[nH]1 O=C1CCC(=O)N1O ZINC000001446435 36/98/80/169369880 NQTADLQHYWFPDB-UHFFFAOYSA-N 0 115.088 AB -0.475 1 Mild mid ABEAMN O=C1CCC(=O)N1O in-vitro O=C1CCC(=O)N1O ZINC000001446435 36/98/78/169369878 NQTADLQHYWFPDB-UHFFFAOYSA-N -1 115.088 AB -0.475 0 Mild ref ABEARM O=C1CCC(=O)N1[O-] in-vitro OC[C@H](O)CS ZINC000001481880 43/42/58/169434258 PJUIMOJAAPLTRJ-VKHMYHEASA-N 0 108.162 AB -0.731 0 Mild ref ABEARN OC[C@H](O)CS in-man Cc1cnc(C(=O)O)c[n+]1[O-] ZINC000001481960 94/57/49/342945749 DJQOOSBJCLSSEY-UHFFFAOYSA-N -1 154.125 AB -0.278 0 Anodyne ref ABAARM Cc1cnc(C(=O)[O-])c[n+]1[O-] world N[C@@H](CCC(=O)O)C(=O)O ZINC000001482113 41/11/47/574411147 WHUUTDBJXJRKMK-VKHMYHEASA-N -1 147.13 AB -0.737 0 Anodyne ref ABAARM [NH3+][C@@H](CCC(=O)[O-])C(=O)[O-] fda endogenous N[C@@H](CCCC=O)C(=O)O ZINC000001529204 24/51/32/169245132 GFXYTQPNNXGICT-YFKPBYRVSA-N 0 145.158 AB -0.233 0 Mild ref ABEARN [NH3+][C@@H](CCCC=O)C(=O)[O-] in-man endogenous OCCCO ZINC000001529437 42/53/94/169425394 YPFDHNVEDLHUCE-UHFFFAOYSA-N 0 76.095 AB -0.639 0 Anodyne ref ABAARN OCCCO metabolite in-vivo NCCCNCCCN ZINC000001529642 18/39/82/169183982 OTBHHUPVCYLGQO-UHFFFAOYSA-N 3 131.223 AB -0.726 1 Anodyne mid ABAAMP [NH3+]CCC[NH2+]CCC[NH3+] in-man endogenous NCCCNCCCN ZINC000001529642 18/39/81/169183981 OTBHHUPVCYLGQO-UHFFFAOYSA-N 2 131.223 AB -0.726 0 Anodyne ref ABAARP [NH3+]CCCNCCC[NH3+] in-man endogenous C[C@@H]1O[C@@H]1P(=O)(O)O ZINC000001530427 28/63/29/351286329 YMDXZJFXQJVXBF-STHAYSLISA-N -2 138.059 AB -0.091 1 Mild mid ABEAML C[C@@H]1O[C@@H]1P(=O)([O-])[O-] fda metabolite C[C@@H]1O[C@@H]1P(=O)(O)O ZINC000001530427 28/63/27/351286327 YMDXZJFXQJVXBF-STHAYSLISA-N -2 138.059 AB -0.091 1 Mild mid ABEAML C[C@@H]1O[C@@H]1[P@](=O)([O-])O fda metabolite C[C@@H]1O[C@@H]1P(=O)(O)O ZINC000001530427 28/63/26/351286326 YMDXZJFXQJVXBF-STHAYSLISA-N -1 138.059 AB -0.091 0 Mild ref ABEARM C[C@@H]1O[C@@H]1[P@@](=O)([O-])O fda metabolite COC(=O)C(=O)OC ZINC000001532047 08/06/14/168080614 LOMVENUNSWAXEN-UHFFFAOYSA-N 0 118.088 AB -0.668 0 Anodyne ref ABAARN COC(=O)C(=O)OC in-vitro CC(=O)C(=O)O ZINC000001532517 94/66/32/342946632 LCTONWCANYUPML-UHFFFAOYSA-N -1 88.062 AB -0.34 0 Anodyne ref ABAARM CC(=O)C(=O)[O-] fda endogenous O=C(O)CCC(=O)C(=O)O ZINC000001532519 94/65/86/342946586 KPGXRSRHYNQIFN-UHFFFAOYSA-N -2 146.098 AB -0.495 0 Anodyne ref ABAARL O=C([O-])CCC(=O)C(=O)[O-] in-man endogenous O=C(O)CC(=O)C(=O)O ZINC000001532521 99/78/02/170997802 KHPXUQMNIQBQEV-UHFFFAOYSA-N -2 132.071 AB -0.885 0 Anodyne ref ABAARL O=C([O-])CC(=O)C(=O)[O-] in-man endogenous NCCCC[C@H](N)C(=O)O ZINC000001532522 18/21/91/169182191 KDXKERNSBIXSRK-YFKPBYRVSA-N 1 146.19 AB -0.473 0 Anodyne ref ABAARO [NH3+]CCCC[C@H]([NH3+])C(=O)[O-] fda endogenous NCCC[C@H](N)C(=O)O ZINC000001532530 18/43/81/169184381 AHLPHDHHMVZTML-BYPYZUCNSA-N 1 132.163 AB -0.863 0 Anodyne ref ABAARO [NH3+]CCC[C@H]([NH3+])C(=O)[O-] world endogenous NCCCC(=O)O ZINC000001532620 18/12/09/169181209 BTCSSZJGUNDROE-UHFFFAOYSA-N 0 103.121 AB -0.19 0 Anodyne ref ABAARN [NH3+]CCCC(=O)[O-] world endogenous CC(=O)N[C@@H](CCC(=O)O)C(=O)O ZINC000001532704 27/76/40/166277640 RFMMMVDNIPUKGG-YFKPBYRVSA-N -2 189.167 AB -0.559 0 Anodyne ref ABAARL CC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] in-man endogenous C[N+](C)(C)CC(=O)O ZINC000001532728 69/22/76/168692276 KWIUHFFTVRNATP-UHFFFAOYSA-O 0 118.156 AB -0.223 0 Mild ref ABEARN C[N+](C)(C)CC(=O)[O-] fda 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 CC(C)(N)CO ZINC000001555527 28/72/41/351287241 CBTVGIZVANVGBH-UHFFFAOYSA-N 1 89.138 AB -0.284 0 Anodyne ref ABAARO CC(C)([NH3+])CO in-vitro NC(=O)c1nc[nH]c1O ZINC000001559082 94/69/82/342946982 UEWSIIBPZOBMBL-UHFFFAOYSA-N 0 127.103 AB -0.786 1 Anodyne mid ABAAMN NC(=O)C1NC=NC1=O in-vitro NC(=O)c1nc[nH]c1O ZINC000001559082 94/69/81/342946981 UEWSIIBPZOBMBL-UHFFFAOYSA-N -1 127.103 AB -0.786 0 Anodyne ref ABAARM NC(=O)C1=NCN=C1[O-] in-vitro O[C@H]1CCNC1 ZINC000001574930 28/84/85/351288485 JHHZLHWJQPUNKB-BYPYZUCNSA-N 1 87.122 AB -0.659 0 Anodyne ref ABAARO O[C@H]1CC[NH2+]C1 in-vitro C[C@H](N)CO ZINC000001576782 94/84/67/342948467 BKMMTJMQCTUHRP-VKHMYHEASA-N 1 75.111 AB -0.674 0 Anodyne ref ABAARO C[C@H]([NH3+])CO in-vitro metabolite CN(C)CCCN ZINC000001587811 94/96/91/342949691 IUNMPGNGSSIWFP-UHFFFAOYSA-N 1 102.181 AB -0.103 3 Anodyne high ABAAHO CN(C)CCC[NH3+] in-vitro CN(C)CCCN ZINC000001587811 94/96/88/342949688 IUNMPGNGSSIWFP-UHFFFAOYSA-N 2 102.181 AB -0.103 0 Anodyne ref ABAARP C[NH+](C)CCC[NH3+] in-vitro CC[C@H](N)CO ZINC000001587812 94/95/99/342949599 JCBPETKZIGVZRE-BYPYZUCNSA-N 1 89.138 AB -0.284 0 Anodyne ref ABAARO CC[C@H]([NH3+])CO Nc1n[n+]([O-])c2ccccc2[n+]1[O-] ZINC000001607808 97/22/32/534972232 ORYDPOVDJJZGHQ-UHFFFAOYSA-N 0 178.151 AB -0.916 0 Anodyne ref ABAARN Nc1n[n+]([O-])c2ccccc2[n+]1[O-] investigational N[C@@H](CSCCCO)C(=O)O ZINC000001618869 24/75/96/169247596 KINWYTAUPKOPCQ-YFKPBYRVSA-N 0 179.241 AB -0.486 0 Anodyne ref ABAARN [NH3+][C@@H](CSCCCO)C(=O)[O-] in-man O=C1CCS(=O)(=O)CC1 ZINC000001621344 37/46/92/169374692 XFMQGQAAHOGFQS-UHFFFAOYSA-N 0 148.183 AB -0.236 0 Anodyne ref ABAARN O=C1CCS(=O)(=O)CC1 N#CCCO ZINC000001641023 95/39/17/342953917 WSGYTJNNHPZFKR-UHFFFAOYSA-N 0 71.079 AB -0.108 0 Mild ref ABEARN N#CCCO in-vitro CCOC(=O)[C@@H](C#N)NC(C)=O ZINC000001648176 34/51/61/167345161 SLIRLABNGAZSHX-ZCFIWIBFSA-N 0 170.168 AB -0.422 3 Mild high ABEAHN CCOC(=O)C(C#N)NC(C)=O CCOC(=O)[C@@H](C#N)NC(C)=O ZINC000001648176 34/51/59/167345159 SLIRLABNGAZSHX-ZCFIWIBFSA-N 0 170.168 AB -0.422 0 Mild ref ABEARN CCOC(=O)[C@@H](C#N)NC(C)=O CN(C)CCOCCO ZINC000001666607 95/56/37/342955637 YSAANLSYLSUVHB-UHFFFAOYSA-N 0 133.191 AB -0.443 3 Anodyne high ABAAHN CN(C)CCOCCO CN(C)CCOCCO ZINC000001666607 95/56/35/342955635 YSAANLSYLSUVHB-UHFFFAOYSA-N 1 133.191 AB -0.443 0 Anodyne ref ABAARO C[NH+](C)CCOCCO O=C1NCCN1 ZINC000001666720 38/59/63/169385963 YAMHXTCMCPHKLN-UHFFFAOYSA-N 0 86.094 AB -0.701 0 Anodyne ref ABAARN O=C1NCCN1 in-vitro CC(C)(O)C(=O)O ZINC000001673419 29/33/68/351293368 BWLBGMIXKSTLSX-UHFFFAOYSA-N -1 104.105 AB -0.158 0 Anodyne ref ABAARM CC(C)(O)C(=O)[O-] in-man endogenous CCOC(=O)C[N+](=O)[O-] ZINC000001675129 33/74/53/167337453 FTKASJMIPSSXBP-UHFFFAOYSA-N 0 133.103 AB -0.174 0 Mild ref ABEARN CCOC(=O)C[N+](=O)[O-] in-vitro N[C@H](CCCC(=O)O)C(=O)O ZINC000001678992 26/52/04/169265204 OYIFNHCXNCRBQI-SCSAIBSYSA-N -1 161.157 AB -0.347 0 Anodyne ref ABAARM [NH3+][C@H](CCCC(=O)[O-])C(=O)[O-] in-man endogenous