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 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 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 Cc1nc(CCN)n[nH]1 ZINC000000051185 93/93/14/168939314 FZSOHMVWLBLDDI-UHFFFAOYSA-N 1 126.163 AB -0.386 1 Anodyne mid ABAAMO Cc1nc(CC[NH3+])n[nH]1 Cc1nc(CCN)n[nH]1 ZINC000000051185 93/93/12/168939312 FZSOHMVWLBLDDI-UHFFFAOYSA-N 1 126.163 AB -0.386 1 Anodyne mid ABAAMO Cc1nnc(CC[NH3+])[nH]1 Cc1nc(CCN)n[nH]1 ZINC000000051185 93/93/09/168939309 FZSOHMVWLBLDDI-UHFFFAOYSA-N 1 126.163 AB -0.386 0 Anodyne ref ABAARO Cc1n[nH]c(CC[NH3+])n1 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 CCN1C(=O)N(CC)[C@H]2NC(=O)N[C@@H]21 ZINC000000075865 20/03/62/167200362 UBCFQFJAAWZFGX-PHDIDXHHSA-N 0 198.226 AB -0.271 0 Anodyne ref ABAARN CCN1C(=O)N(CC)[C@H]2NC(=O)N[C@@H]21 CCN1C(=O)N(CC)[C@@H]2NC(=O)N[C@H]21 ZINC000000075874 19/87/27/167198727 UBCFQFJAAWZFGX-WDSKDSINSA-N 0 198.226 AB -0.271 0 Anodyne ref ABAARN CCN1C(=O)N(CC)[C@@H]2NC(=O)N[C@H]21 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#CC[N+]12CCN(CC1)CC2 ZINC000000143221 10/24/02/169102402 XOYVPYBUNTXTEL-UHFFFAOYSA-N 1 152.221 AB -0.344 0 Mild ref ABEARO N#CC[N+]12CCN(CC1)CC2 Cc1c[nH]c(=O)[nH]c1=O ZINC000000157062 92/93/51/342929351 RWQNBRDOKXIBIV-UHFFFAOYSA-N 0 126.115 AB -0.628 0 Anodyne ref ABAARN Cc1c[nH]c(=O)[nH]c1=O in-man endogenous C[N+]1([O-])CCOCC1 ZINC000000157080 21/49/12/171214912 LFTLOKWAGJYHHR-UHFFFAOYSA-N 0 117.148 AB -0.039 0 Bother ref ABBARN C[N+]1([O-])CCOCC1 in-vitro 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 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)CCC(=O)N1CCNCC1 ZINC000000358623 93/48/94/342934894 XBPFUNIGMQMISX-UHFFFAOYSA-N -1 186.211 AB -0.717 1 Anodyne mid ABAAMM O=C([O-])CCC(=O)N1CCNCC1 O=C(O)CCC(=O)N1CCNCC1 ZINC000000358623 93/48/92/342934892 XBPFUNIGMQMISX-UHFFFAOYSA-N 0 186.211 AB -0.717 0 Anodyne ref ABAARN O=C([O-])CCC(=O)N1CC[NH2+]CC1 O=C1CN(C(=O)C2CCC2)CCN1 ZINC000000359196 37/72/94/169377294 OTOJKJQTMYECHA-UHFFFAOYSA-N 0 182.223 AB -0.255 0 Anodyne ref ABAARN O=C1CN(C(=O)C2CCC2)CCN1 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 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 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 CCOC(=O)CC(N)=O ZINC000000391160 33/06/88/167330688 UVSPVEYCSVXYBB-UHFFFAOYSA-N 0 131.131 AB -0.575 0 Anodyne ref ABAARN CCOC(=O)CC(N)=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 CCOC(=O)CNC ZINC000000391928 33/43/69/167334369 BTKSUULMJNNXHG-UHFFFAOYSA-N 1 117.148 AB -0.231 2 Anodyne low ABAALO CCOC(=O)C[NH2+]C CCOC(=O)CNC ZINC000000391928 33/43/65/167334365 BTKSUULMJNNXHG-UHFFFAOYSA-N 0 117.148 AB -0.231 0 Anodyne ref ABAARN CCOC(=O)CNC 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 Cc1[nH]c(=O)[nH]c(=O)c1C=O ZINC000000497338 94/00/70/342940070 VOXFLZILKSTBGC-UHFFFAOYSA-N -1 154.125 AB -0.816 3 Anodyne high ABAAHM Cc1[nH]c(=O)[n-]c(=O)c1C=O Cc1[nH]c(=O)[nH]c(=O)c1C=O ZINC000000497338 94/00/69/342940069 VOXFLZILKSTBGC-UHFFFAOYSA-N 0 154.125 AB -0.816 0 Anodyne ref ABAARN Cc1[nH]c(=O)[nH]c(=O)c1C=O O=C1CN(C(=O)C2CC2)CCN1 ZINC000000586809 37/76/68/169377668 XEVBFLZVEFLEBN-UHFFFAOYSA-N 0 168.196 AB -0.645 0 Anodyne ref ABAARN O=C1CN(C(=O)C2CC2)CCN1 NCC(=O)N1CCCCC1 ZINC000000796517 94/11/07/342941107 MVQXQAOYDOPPEQ-UHFFFAOYSA-N 0 142.202 AB -0.042 3 Anodyne high ABAAHN NCC(=O)N1CCCCC1 NCC(=O)N1CCCCC1 ZINC000000796517 94/11/04/342941104 MVQXQAOYDOPPEQ-UHFFFAOYSA-N 1 142.202 AB -0.042 0 Anodyne ref ABAARO [NH3+]CC(=O)N1CCCCC1 O=C(O)CCC(=O)O ZINC000000895030 94/14/61/342941461 KDYFGRWQOYBRFD-UHFFFAOYSA-N -2 118.088 AB -0.064 0 Anodyne ref ABAARL O=C([O-])CCC(=O)[O-] world endogenous 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 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 O=C(O)CC(=O)O ZINC000000895212 94/15/41/342941541 OFOBLEOULBTSOW-UHFFFAOYSA-N -2 104.061 AB -0.454 0 Anodyne ref ABAARL O=C([O-])CC(=O)[O-] world 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 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 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 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 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 C=CC(N)=O ZINC000000901075 16/23/21/166162321 HRPVXLWXLXDGHG-UHFFFAOYSA-N 0 71.079 AB -0.342 0 Anodyne ref ABAARN C=CC(N)=O 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 C[C@@H](O)[C@@H](C)O ZINC000000901616 39/76/04/168397604 OWBTYPJTUOEWEK-QWWZWVQMSA-N 0 90.122 AB -0.252 0 Anodyne ref ABAARN C[C@@H](O)[C@@H](C)O world endogenous C[C@H](O)[C@H](C)O ZINC000000901619 94/21/36/342942136 OWBTYPJTUOEWEK-IMJSIDKUSA-N 0 90.122 AB -0.252 0 Anodyne ref ABAARN C[C@H](O)[C@H](C)O in-man endogenous OC[C@H]1CO1 ZINC000000967711 28/31/14/351283114 CTKINSOISVBQLD-VKHMYHEASA-N 0 74.079 AB -0.623 0 Anodyne ref ABAARN OC[C@H]1CO1 in-vitro CCOC(=O)c1nonc1N ZINC000001052721 37/85/68/167378568 JBXJNHVAOUVZML-UHFFFAOYSA-N 0 157.129 AB -0.171 0 Anodyne ref ABAARN CCOC(=O)c1nonc1N N#Cc1nonc1N ZINC000001063089 94/33/23/342943323 SJAYVHFNURJLAG-UHFFFAOYSA-N 0 110.076 AB -0.477 0 Mild ref ABEARN N#Cc1nonc1N CC(=O)Nc1nonc1C(=O)O ZINC000001072664 28/68/10/166286810 SFFOZUNRRFANMP-UHFFFAOYSA-N -1 171.112 AB -0.274 0 Anodyne ref ABAARM CC(=O)Nc1nonc1C(=O)[O-] N[C@@H]1CSC[C@@H]1O ZINC000001204686 25/62/88/169256288 LNYNSKJTNYTLNL-DMTCNVIQSA-N 1 119.189 AB -0.579 0 Anodyne ref ABAARO [NH3+][C@@H]1CSC[C@@H]1O N[C@@H]1CSC[C@H]1O ZINC000001204687 25/69/39/169256939 LNYNSKJTNYTLNL-QWWZWVQMSA-N 1 119.189 AB -0.579 0 Anodyne ref ABAARO [NH3+][C@@H]1CSC[C@H]1O N[C@H]1CSC[C@@H]1O ZINC000001204688 27/75/77/169277577 LNYNSKJTNYTLNL-IMJSIDKUSA-N 1 119.189 AB -0.579 0 Anodyne ref ABAARO [NH3+][C@H]1CSC[C@@H]1O N[C@H]1CSC[C@H]1O ZINC000001204690 27/68/17/169276817 LNYNSKJTNYTLNL-IUYQGCFVSA-N 1 119.189 AB -0.579 0 Anodyne ref ABAARO [NH3+][C@H]1CSC[C@H]1O Cc1nonc1N ZINC000001295959 00/46/31/169004631 QIEJLLIYONRHBH-UHFFFAOYSA-N 0 99.093 AB -0.04 0 Anodyne ref ABAARN Cc1nonc1N CC(=O)NC1CCNCC1 ZINC000001346172 26/99/12/166269912 YLWUSMHZABTZGP-UHFFFAOYSA-N 1 142.202 AB -0.126 0 Anodyne ref ABAARO CC(=O)NC1CC[NH2+]CC1 CCOC(=O)CC(=N)N ZINC000001433236 32/61/35/167326135 HSDKTLKBDJXJQU-UHFFFAOYSA-N 0 130.147 AB -0.124 0 Anodyne ref ABAARN CCOC(=O)C=C(N)N 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 N#CCC(N)=O ZINC000001504306 94/56/55/342945655 DGJMPUGMZIKDRO-UHFFFAOYSA-N 0 84.078 AB -0.615 0 Mild ref ABEARN N#CCC(N)=O O=C1CCCC(=O)N1 ZINC000001530742 37/04/30/169370430 KNCYXPMJDCCGSJ-UHFFFAOYSA-N 0 113.116 AB -0.187 0 Anodyne ref ABAARN O=C1CCCC(=O)N1 in-vitro 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(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 NCCn1ccnc1 ZINC000001563631 20/19/18/169201918 YCIRHAGYEUJTFH-UHFFFAOYSA-N 2 111.148 AB -0.158 2 Anodyne low ABAALP [NH3+]CCn1cc[nH+]c1 NCCn1ccnc1 ZINC000001563631 20/19/15/169201915 YCIRHAGYEUJTFH-UHFFFAOYSA-N 1 111.148 AB -0.158 0 Anodyne ref ABAARO [NH3+]CCn1ccnc1 C#CC(=O)OC ZINC000001564788 01/16/77/166011677 IMAKHNTVDGLIRY-UHFFFAOYSA-N 0 84.074 AB -0.207 0 Mild ref ABEARN C#CC(=O)OC O=S(=O)(O)CCN1CCOCC1 ZINC000001583444 28/82/41/351288241 SXGZJKUKBWWHRA-UHFFFAOYSA-N 0 195.24 AB -0.794 2 Anodyne low ABAALN O=S(=O)([O-])CC[NH+]1CCOCC1 in-vivo O=S(=O)(O)CCN1CCOCC1 ZINC000001583444 28/82/36/351288236 SXGZJKUKBWWHRA-UHFFFAOYSA-N -1 195.24 AB -0.794 0 Anodyne ref ABAARM O=S(=O)([O-])CCN1CCOCC1 in-vivo CNC(C)=O ZINC000001587576 94/94/83/342949483 OHLUUHNLEMFGTQ-UHFFFAOYSA-N 0 73.095 AB -0.248 0 Anodyne ref ABAARN CNC(C)=O in-vitro CC(C)NCCO ZINC000001587830 94/94/37/342949437 RILLZYSZSDGYGV-UHFFFAOYSA-N 1 103.165 AB -0.023 0 Anodyne ref ABAARO CC(C)[NH2+]CCO COCCO ZINC000001591817 17/02/90/168170290 XNWFRZJHXBZDAG-UHFFFAOYSA-N 0 76.095 AB -0.375 0 Anodyne ref ABAARN COCCO in-man OCCCCO ZINC000001599375 29/00/70/351290070 WERYXYBDKMZEQL-UHFFFAOYSA-N 0 90.122 AB -0.249 0 Anodyne ref ABAARN OCCCCO in-vivo CN(C)CC(N)=O ZINC000001614580 95/22/55/342952255 WKJOQYHMXRVQDK-UHFFFAOYSA-N 0 102.137 AB -0.967 1 Anodyne mid ABAAMN CN(C)CC(N)=O CN(C)CC(N)=O ZINC000001614580 95/22/51/342952251 WKJOQYHMXRVQDK-UHFFFAOYSA-N 1 102.137 AB -0.967 0 Anodyne ref ABAARO C[NH+](C)CC(N)=O CN(C)CCO ZINC000001641058 95/36/59/342953659 UEEJHVSXFDXPFK-UHFFFAOYSA-N 1 89.138 AB -0.46 0 Anodyne ref ABAARO C[NH+](C)CCO in-man endogenous CC(=O)NC(N)=O ZINC000001641140 27/01/29/166270129 GKRZNOGGALENQJ-UHFFFAOYSA-N 0 102.093 AB -0.799 0 Anodyne ref ABAARN CC(=O)NC(N)=O COC(=O)[C@H]1COC(=O)N1 ZINC000001645981 12/25/49/168122549 PZIWTVKXOORXAZ-GSVOUGTGSA-N 0 145.114 AB -0.732 0 Anodyne ref ABAARN COC(=O)[C@H]1COC(=O)N1 COC(=O)[C@@H]1COC(=O)N1 ZINC000001645982 11/11/71/168111171 PZIWTVKXOORXAZ-VKHMYHEASA-N 0 145.114 AB -0.732 0 Anodyne ref ABAARN COC(=O)[C@@H]1COC(=O)N1 COC(=O)C#CC(=O)OC ZINC000001653258 08/10/71/168081071 VHILMKFSCRWWIJ-UHFFFAOYSA-N 0 142.11 AB -0.664 0 Mild ref ABEARN COC(=O)C#CC(=O)OC CNC(=O)CC#N ZINC000001679000 95/75/62/342957562 LIHUTSFYFGCWQP-UHFFFAOYSA-N 0 98.105 AB -0.354 0 Mild ref ABEARN CNC(=O)CC#N CCOC(=O)C=O ZINC000001681280 32/70/53/167327053 DBPFRRFGLYGEJI-UHFFFAOYSA-N 0 102.089 AB -0.252 0 Anodyne ref ABAARN CCOC(=O)C=O in-vitro COCC(=O)O ZINC000001683467 15/11/98/168151198 RMIODHQZRUFFFF-UHFFFAOYSA-N -1 90.078 AB -0.283 0 Anodyne ref ABAARM COCC(=O)[O-] in-man endogenous CC(=O)NCC(=O)O ZINC000001683660 27/07/56/166270756 OKJIRPAQVSHGFK-UHFFFAOYSA-N -1 117.104 AB -0.793 0 Anodyne ref ABAARM CC(=O)NCC(=O)[O-] in-man endogenous Nc1ncncn1 ZINC000001685262 31/04/16/169310416 KCZIUKYAJJEIQG-UHFFFAOYSA-N 0 96.093 AB -0.546 0 Anodyne ref ABAARN Nc1ncncn1 NCc1cnccn1 ZINC000001686590 22/70/50/169227050 HQIBSDCOMQYSPF-UHFFFAOYSA-N 0 109.132 AB -0.065 3 Anodyne high ABAAHN NCc1cnccn1 NCc1cnccn1 ZINC000001686590 22/70/49/169227049 HQIBSDCOMQYSPF-UHFFFAOYSA-N 1 109.132 AB -0.065 0 Anodyne ref ABAARO [NH3+]Cc1cnccn1 N#CCC(=O)O ZINC000001687016 21/49/10/171214910 MLIREBYILWEBDM-UHFFFAOYSA-N -1 85.062 AB -0.015 0 Mild ref ABEARM N#CCC(=O)[O-] in-vitro NCCCO ZINC000001688359 18/38/61/169183861 WUGQZFFCHPXWKQ-UHFFFAOYSA-N 1 75.111 AB -0.672 0 Anodyne ref ABAARO [NH3+]CCCO in-vitro