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 Nc1nonc1C(=O)N1CCOCC1 ZINC000000027761 31/22/44/169312244 LHPKLYSEDDBERI-UHFFFAOYSA-N 0 198.182 AB -0.876 0 Anodyne ref ABAARN Nc1nonc1C(=O)N1CCOCC1 O=C1CCC(=O)COC1 ZINC000000031230 36/96/98/169369698 TZUCILKOOZGZQE-UHFFFAOYSA-N 0 128.127 AB -0.065 0 Anodyne ref ABABRN O=C1CCC(=O)COC1 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 O=C1NCCCC12CCCNC2=O ZINC000000032975 38/48/63/169384863 NBYYWDISYKXXLL-UHFFFAOYSA-N 0 182.223 AB -0.207 0 Anodyne ref ABAARN O=C1NCCCC12CCCNC2=O 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 Nc1ncnc2c1ncn2CCO ZINC000000036416 30/98/14/169309814 VAQOTZQDXZDBJK-UHFFFAOYSA-N 0 179.183 AB -0.599 0 Anodyne ref ABAARN Nc1ncnc2c1ncn2CCO in-vivo 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 Cc1cc(C)n(N)c(=O)c1C(=O)O ZINC000000038505 92/45/46/342924546 VJPHVNBBMSIBDE-UHFFFAOYSA-N -1 182.179 AB -0.123 0 Anodyne ref ABAARM Cc1cc(C)n(N)c(=O)c1C(=O)[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 CC(=O)Cn1nnnc1C ZINC000000049641 25/22/98/166252298 FFWRGQVIKVECJY-UHFFFAOYSA-N 0 140.146 AB -0.429 0 Anodyne ref ABAARN CC(=O)Cn1nnnc1C CNC(=S)N1CCOCC1 ZINC000000053923 92/50/34/342925034 RBGNHXFRXKFNSA-UHFFFAOYSA-N 0 160.242 AB -0.177 0 Anodyne ref ABAARN CNC(=S)N1CCOCC1 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 Cc1cc(C)n(-c2nnc(N)nn2)n1 ZINC000000075856 92/59/85/342925985 JXJYVOAONGQISS-UHFFFAOYSA-N 0 191.198 AB -0.349 0 Anodyne ref ABAARN Cc1cc(C)n(-c2nnc(N)nn2)n1 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 O=C(N1CCNCC1)N1CCOCC1 ZINC000000079633 32/55/86/169325586 QRFWUPFGDJAVNO-UHFFFAOYSA-N 0 199.254 AB -0.656 1 Anodyne mid ABAAMN O=C(N1CCNCC1)N1CCOCC1 O=C(N1CCNCC1)N1CCOCC1 ZINC000000079633 32/55/85/169325585 QRFWUPFGDJAVNO-UHFFFAOYSA-N 1 199.254 AB -0.656 0 Anodyne ref ABAARO O=C(N1CC[NH2+]CC1)N1CCOCC1 O=C1CSC(N2CCOCC2)=N1 ZINC000000088101 37/99/79/169379979 HKPOETYJKCUXBF-UHFFFAOYSA-N 0 186.236 AB -0.052 3 Anodyne high ABAAHN Oc1csc(N2CCOCC2)n1 O=C1CSC(N2CCOCC2)=N1 ZINC000000088101 37/99/78/169379978 HKPOETYJKCUXBF-UHFFFAOYSA-N -1 186.236 AB -0.052 3 Anodyne high ABAAHM [O-]c1csc(N2CCOCC2)n1 O=C1CSC(N2CCOCC2)=N1 ZINC000000088101 37/99/77/169379977 HKPOETYJKCUXBF-UHFFFAOYSA-N 0 186.236 AB -0.052 0 Anodyne ref ABAARN O=C1CSC(N2CCOCC2)=N1 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 CN(C)C(=O)N1CCNCC1 ZINC000000106329 92/67/97/342926797 XMFYMWXCIWIHAC-UHFFFAOYSA-N 0 157.217 AB -0.427 1 Anodyne mid ABAAMN CN(C)C(=O)N1CCNCC1 CN(C)C(=O)N1CCNCC1 ZINC000000106329 92/67/95/342926795 XMFYMWXCIWIHAC-UHFFFAOYSA-N 1 157.217 AB -0.427 0 Anodyne ref ABAARO CN(C)C(=O)N1CC[NH2+]CC1 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 N#CCc1nn(CCO)c(N)c1C#N ZINC000000110117 10/56/37/169105637 WNNTXFRKLPWXSA-UHFFFAOYSA-N 0 191.194 AB -0.605 0 Mild ref ABEARN N#CCc1nn(CCO)c(N)c1C#N O=C(O)CC[C@@H]1NC(=O)NC1=O ZINC000000112609 33/91/14/169339114 VWFWNXQAMGDPGG-VKHMYHEASA-N -2 172.14 AB -0.941 3 Anodyne high ABAAHL O=C([O-])CC[C@@H]1NC(=O)[N-]C1=O in-man endogenous O=C(O)CC[C@@H]1NC(=O)NC1=O ZINC000000112609 33/91/13/169339113 VWFWNXQAMGDPGG-VKHMYHEASA-N -2 172.14 AB -0.941 0 Anodyne ref ABAARL O=C([O-])CC[C@@H]1NC(=O)NC1=O in-man endogenous O=C(O)CC[C@H]1NC(=O)NC1=O ZINC000000112611 33/88/99/169338899 VWFWNXQAMGDPGG-GSVOUGTGSA-N -2 172.14 AB -0.941 3 Anodyne high ABAAHL O=C([O-])CC[C@H]1NC(=O)[N-]C1=O in-man endogenous O=C(O)CC[C@H]1NC(=O)NC1=O ZINC000000112611 33/88/98/169338898 VWFWNXQAMGDPGG-GSVOUGTGSA-N -1 172.14 AB -0.941 0 Anodyne ref ABAARM O=C([O-])CC[C@H]1NC(=O)NC1=O in-man endogenous 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 O=C(N[C@H](O)C(=O)O)c1ccccc1 ZINC000000119971 33/19/95/169331995 GCWCVCCEIQXUQU-MRVPVSSYSA-N -1 195.174 AB -0.181 0 Anodyne ref ABAARM O=C(N[C@H](O)C(=O)[O-])c1ccccc1 in-man endogenous O=C(N[C@@H](O)C(=O)O)c1ccccc1 ZINC000000119975 33/12/92/169331292 GCWCVCCEIQXUQU-QMMMGPOBSA-N -1 195.174 AB -0.181 0 Anodyne ref ABAARM O=C(N[C@@H](O)C(=O)[O-])c1ccccc1 in-man endogenous 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 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 O=C(O)Cn1cccc([N+](=O)[O-])c1=O ZINC000000139984 34/50/52/169345052 KHEKZKBMUAPJPS-UHFFFAOYSA-N -1 198.134 AB -0.159 0 Bother ref ABBARM O=C([O-])Cn1cccc([N+](=O)[O-])c1=O Cc1nc(C(N)=O)c(N)n1C ZINC000000139986 93/46/65/168934665 HMZZWLKDLHIYQO-UHFFFAOYSA-N 0 154.173 AB -0.59 0 Anodyne ref ABAARN Cc1nc(C(N)=O)c(N)n1C Cn1nc(CC#N)c(C#N)c1N ZINC000000150131 06/11/13/169061113 AKNBVYKHUHEZDT-UHFFFAOYSA-N 0 161.168 AB -0.06 0 Mild ref ABEARN Cn1nc(CC#N)c(C#N)c1N 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 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 COC(=O)[C@@H]1CNCCC1=O ZINC000000155325 11/19/69/168111969 XBNGBGYWMXBQRX-RXMQYKEDSA-N 1 157.169 AB -0.662 1 Anodyne mid ABAAMO COC(=O)[C@@H]1C[NH2+]CCC1=O COC(=O)[C@@H]1CNCCC1=O ZINC000000155325 11/19/67/168111967 XBNGBGYWMXBQRX-RXMQYKEDSA-N 0 157.169 AB -0.662 1 Anodyne mid ABAAMN COC(=O)[C@@H]1CNCCC1=O COC(=O)[C@@H]1CNCCC1=O ZINC000000155325 11/19/65/168111965 XBNGBGYWMXBQRX-RXMQYKEDSA-N 1 157.169 AB -0.662 0 Anodyne ref ABAARO COC(=O)C1=C(O)CC[NH2+]C1 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 C[n+]1cccc(C(N)=O)c1 ZINC000000155368 92/89/33/342928933 LDHMAVIPBRSVRG-UHFFFAOYSA-O 1 137.162 AB -0.39 0 Anodyne ref ABAARO C[n+]1cccc(C(N)=O)c1 investigational endogenous 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 O=c1[nH]c(O)nc2nccnc12 ZINC000000155664 27/16/59/351271659 UYEUUXMDVNYCAM-UHFFFAOYSA-N 0 164.124 AB -0.581 2 Anodyne low ABAALN O=c1nc2[nH]ccnc-2c(=O)[nH]1 in-vitro O=c1[nH]c(O)nc2nccnc12 ZINC000000155664 27/16/56/351271656 UYEUUXMDVNYCAM-UHFFFAOYSA-N -1 164.124 AB -0.581 0 Anodyne ref ABAARM O=c1nc2[nH]ccnc-2c(=O)[n-]1 in-vitro NC(=O)c1cc(O)c(O)c(O)c1 ZINC000000156508 21/53/60/171215360 RBQIPEJXQPQFJX-UHFFFAOYSA-N -1 169.136 AB -0.098 3 Clean high ABCAHM NC(=O)c1cc(O)c([O-])c(O)c1 in-vitro biogenic NC(=O)c1cc(O)c(O)c(O)c1 ZINC000000156508 21/53/56/171215356 RBQIPEJXQPQFJX-UHFFFAOYSA-N 0 169.136 AB -0.098 0 Clean ref ABCARN NC(=O)c1cc(O)c(O)c(O)c1 in-vitro biogenic CCOC(=O)[C@@H]1CNCCC1=O ZINC000000156544 35/35/83/167353583 RIOSMHYBRAQVHD-ZCFIWIBFSA-N 0 171.196 AB -0.272 1 Anodyne mid ABAAMN CCOC(=O)[C@@H]1CNCCC1=O CCOC(=O)[C@@H]1CNCCC1=O ZINC000000156544 35/35/78/167353578 RIOSMHYBRAQVHD-ZCFIWIBFSA-N 1 171.196 AB -0.272 0 Anodyne ref ABAARO CCOC(=O)C1=C(O)CC[NH2+]C1 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 NCC1CCNCC1 ZINC000000157589 92/92/93/342929293 LTEKQAPRXFBRNN-UHFFFAOYSA-N 2 114.192 AB -0.055 0 Anodyne ref ABAARP [NH3+]CC1CC[NH2+]CC1 C=C1[C@H](C(=O)O)[C@H]1C(=O)O ZINC000000160346 15/17/75/166151775 XZVHROKAQFFOCA-IMJSIDKUSA-N -2 142.11 AB -0.042 0 Mild ref ABEARL C=C1[C@H](C(=O)[O-])[C@H]1C(=O)[O-] CC[C@]1(C)NC(=O)NC1=O ZINC000000160459 93/00/79/342930079 VSJRBQDMBFFHMC-LURJTMIESA-N 0 142.158 AB -0.005 0 Anodyne ref ABAARN CC[C@]1(C)NC(=O)NC1=O CC[C@@]1(C)NC(=O)NC1=O ZINC000000160461 58/17/41/167581741 VSJRBQDMBFFHMC-ZCFIWIBFSA-N 0 142.158 AB -0.005 0 Anodyne ref ABAARN CC[C@@]1(C)NC(=O)NC1=O 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 CCOC(=O)CCN ZINC000000162643 33/08/49/167330849 GSQBIOQCECCMOQ-UHFFFAOYSA-N 1 117.148 AB -0.102 0 Anodyne ref ABAARO CCOC(=O)CC[NH3+] Cn1ccc(=O)n(C)c1=O ZINC000000163290 04/45/61/169044561 JSDBKAHWADVXFU-UHFFFAOYSA-N 0 140.142 AB -0.916 0 Anodyne ref ABAARN Cn1ccc(=O)n(C)c1=O in-man endogenous CN1CCN(C)C1=O ZINC000000164649 93/05/84/342930584 CYSGHNMQYZDMIA-UHFFFAOYSA-N 0 114.148 AB -0.016 0 Anodyne ref ABAARN CN1CCN(C)C1=O 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 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 Cc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C ZINC000000198862 93/16/08/342931608 OSTDULKDQDIIKB-UHFFFAOYSA-N 0 199.166 AB -0.699 0 Bother ref ABBARN Cc1c([N+](=O)[O-])c(=O)n(C)c(=O)n1C 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-] NNC(=S)NC[C@@H]1CCCO1 ZINC000000269668 23/68/92/169236892 LLFDTMAFLOEKAX-YFKPBYRVSA-N 0 175.257 AB -0.497 0 Anodyne ref ABAARN NNC(=S)NC[C@@H]1CCCO1 O=C(O)CC[C@H]1NC(=S)NC1=O ZINC000000290134 33/94/08/169339408 KUXWRHDAVRASKI-GSVOUGTGSA-N -1 188.208 AB -0.776 0 Anodyne ref ABAARM O=C([O-])CC[C@H]1NC(=S)NC1=O Cn1cnc2c(N)ncnc21 ZINC000000330548 05/62/46/169056246 WRXCXOUDSPTXNX-UHFFFAOYSA-N 0 149.157 AB -0.055 0 Anodyne ref ABAARN Cn1cnc2c(N)ncnc21 biogenic in-vivo O=C(O)Cn1ccc(=O)cc1 ZINC000000331912 34/50/33/169345033 PWCMMIXFOFNOAZ-UHFFFAOYSA-N -1 153.137 AB -0.067 0 Anodyne ref ABAARM O=C([O-])Cn1ccc(=O)cc1 Cc1cc(C(=O)NN)no1 ZINC000000336098 17/79/27/560177927 MKVLYUIHTXXSHQ-UHFFFAOYSA-N 0 141.13 AB -0.413 0 Reactive ref ABGARN Cc1cc(C(=O)NN)no1 in-vitro 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 CCS(=O)(=O)N1CCNCC1 ZINC000000356407 27/62/32/351276232 BIYGAOBOLDXNHM-UHFFFAOYSA-N 1 178.257 AB -0.759 1 Anodyne mid ABAAMO CCS(=O)(=O)N1CC[NH2+]CC1 CCS(=O)(=O)N1CCNCC1 ZINC000000356407 27/62/30/351276230 BIYGAOBOLDXNHM-UHFFFAOYSA-N 0 178.257 AB -0.759 0 Anodyne ref ABAARN CCS(=O)(=O)N1CCNCC1 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 CC(=O)N[C@H](CS)C(=O)O ZINC000000388237 41/09/99/574410999 PWKSKIMOESPYIA-SCSAIBSYSA-N -1 163.198 AB -0.494 0 Mild ref ABEARM CC(=O)N[C@H](CS)C(=O)[O-] in-man endogenous 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@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=CN1CCOCC1 ZINC000000388698 39/86/70/169398670 LCEDQNDDFOCWGG-UHFFFAOYSA-N 0 115.132 AB -0.525 0 Anodyne ref ABAARN O=CN1CCOCC1 N[C@H](CO)Cc1c[nH]cn1 ZINC000000388731 26/68/45/169266845 ZQISRDCJNBUVMM-YFKPBYRVSA-N 2 141.174 AB -0.728 2 Anodyne low ABAALP [NH3+][C@H](CO)Cc1c[nH]c[nH+]1 in-man endogenous N[C@H](CO)Cc1c[nH]cn1 ZINC000000388731 26/68/44/169266844 ZQISRDCJNBUVMM-YFKPBYRVSA-N 2 141.174 AB -0.728 2 Anodyne low ABAALP [NH3+][C@H](CO)Cc1c[nH+]c[nH]1 in-man endogenous N[C@H](CO)Cc1c[nH]cn1 ZINC000000388731 26/68/43/169266843 ZQISRDCJNBUVMM-YFKPBYRVSA-N 1 141.174 AB -0.728 0 Anodyne ref ABAARO [NH3+][C@H](CO)Cc1c[nH]cn1 in-man endogenous