NC[C@H](CC(=O)O)c1ccc(Cl)cc1 ZINC000000000061 59/58/58/386595858 KPYSYYIEGFHWSV-QMMMGPOBSA-N 0 213.664 BD 1.857 0 Anodyne ref BDAARN [NH3+]C[C@H](CC(=O)[O-])c1ccc(Cl)cc1 fda CCOc1ccc(NC(=O)C[C@@H](C)O)cc1 ZINC000000000099 66/94/47/342669447 LIAWQASKBFCRNR-SECBINFHSA-N 0 223.272 BD 1.795 0 Anodyne ref BDAARN CCOc1ccc(NC(=O)C[C@@H](C)O)cc1 world CCN(CC)C(=O)c1ccc(O)c(OC)c1 ZINC000000000266 66/94/16/342669416 BQJODPIMMWWMFC-UHFFFAOYSA-N -1 223.272 BD 1.883 3 Anodyne high BDAAHM CCN(CC)C(=O)c1ccc([O-])c(OC)c1 in-man CCN(CC)C(=O)c1ccc(O)c(OC)c1 ZINC000000000266 66/94/14/342669414 BQJODPIMMWWMFC-UHFFFAOYSA-N 0 223.272 BD 1.883 0 Anodyne ref BDAARN CCN(CC)C(=O)c1ccc(O)c(OC)c1 in-man CC(C)NC[C@@H](O)c1cc(O)cc(O)c1 ZINC000000000469 11/15/27/167111527 LMOINURANNBYCM-LLVKDONJSA-N 1 211.261 BD 1.129 0 Anodyne ref BDAARO CC(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1 fda Cc1cc(C)cc(OC[C@H]2CNC(=O)O2)c1 ZINC000000000471 66/92/86/342669286 IMWZZHHPURKASS-LLVKDONJSA-N 0 221.256 BD 1.791 0 Anodyne ref BDAARN Cc1cc(C)cc(OC[C@H]2CNC(=O)O2)c1 fda CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1CN ZINC000000000506 66/93/15/342669315 GJJFMKBJSRMPLA-DZGCQCFKSA-N 1 246.354 BD 1.771 0 Anodyne ref BDAARO CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C[NH3+] fda CC(C)(C)NC[C@H](O)c1cc(O)cc(O)c1 ZINC000000000746 88/97/06/355889706 XWTYSIMOBUGWOL-NSHDSACASA-N 1 225.288 BD 1.519 0 Anodyne ref BDAARO CC(C)(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1 fda NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000000000887 30/25/14/181302514 GFGSZUNNBQXGMK-UHFFFAOYSA-N 0 200.581 BD 1.347 0 Bother ref BDBARN NC(=O)c1ccc([N+](=O)[O-])cc1Cl in-man CCCc1ncc(C[n+]2ccccc2C)c(N)n1 ZINC000000000934 66/94/18/342669418 IPZFPROOBOUEIG-UHFFFAOYSA-N 1 243.334 BD 1.656 0 Anodyne ref BDAARO CCCc1ncc(C[n+]2ccccc2C)c(N)n1 in-man CCOc1cc(NC(C)=O)ccc1C(=O)OC ZINC000000001387 52/54/16/170525416 GOVWOKSKFSBNGD-UHFFFAOYSA-N 0 237.255 BD 1.83 0 Anodyne ref BDAARN CCOc1cc(NC(C)=O)ccc1C(=O)OC in-man N=C(N)N/N=C/c1c(Cl)cccc1Cl ZINC000000001522 18/80/46/181188046 WDZVGELJXXEGPV-YIXHJXPBSA-N 0 231.086 BD 1.81 3 Mild high BDEAHN N=C(N)NN=Cc1c(Cl)cccc1Cl world N=C(N)N/N=C/c1c(Cl)cccc1Cl ZINC000000001522 18/80/43/181188043 WDZVGELJXXEGPV-YIXHJXPBSA-N 1 231.086 BD 1.81 0 Mild ref BDEARO NC(=[NH2+])NN=Cc1c(Cl)cccc1Cl world c1coc(CNc2ncnc3[nH]cnc23)c1 ZINC000000001601 66/92/91/342669291 QANMHLXAZMSUEX-UHFFFAOYSA-N 0 215.216 BD 1.558 1 Anodyne mid BDAAMN c1coc(CNc2ncnc3[nH]cnc23)c1 in-man endogenous c1coc(CNc2ncnc3[nH]cnc23)c1 ZINC000000001601 66/92/90/342669290 QANMHLXAZMSUEX-UHFFFAOYSA-N 0 215.216 BD 1.558 0 Anodyne ref BDAARN c1coc(CNc2ncnc3nc[nH]c23)c1 in-man endogenous CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 ZINC000000001792 38/27/07/172382707 ALWKGYPQUAPLQC-UHFFFAOYSA-N 1 223.296 BD 1.944 0 Bother ref BDBARO CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1 fda COc1cc2ccc(=O)oc2cc1OC ZINC000000002067 02/73/01/175027301 GUAFOGOEJLSQBT-UHFFFAOYSA-N 0 206.197 BD 1.81 0 Anodyne ref BDAARN COc1cc2ccc(=O)oc2cc1OC in-man endogenous Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000000002105 66/93/79/342669379 GECHUMIMRBOMGK-UHFFFAOYSA-N 0 249.295 BD 1.465 2 Anodyne low BDAALN Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 world Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 ZINC000000002105 66/93/76/342669376 GECHUMIMRBOMGK-UHFFFAOYSA-N -1 249.295 BD 1.465 0 Anodyne ref BDAARM Nc1ccc(S(=O)(=O)[N-]c2ccccn2)cc1 world CCN(CC)c1cc(C)nc2ncnn12 ZINC000000002202 80/30/66/169803066 GSNOZLZNQMLSKJ-UHFFFAOYSA-N 0 205.265 BD 1.279 0 Anodyne ref BDAARN CCN(CC)c1cc(C)nc2ncnn12 world CC(C)NC[C@H](O)c1cc(O)cc(O)c1 ZINC000000002273 11/43/83/167114383 LMOINURANNBYCM-NSHDSACASA-N 1 211.261 BD 1.129 0 Anodyne ref BDAARO CC(C)[NH2+]C[C@H](O)c1cc(O)cc(O)c1 fda CC(C)(C)NC[C@@H](O)c1cc(O)cc(O)c1 ZINC000000002281 63/35/52/166633552 XWTYSIMOBUGWOL-LLVKDONJSA-N 1 225.288 BD 1.519 0 Anodyne ref BDAARO CC(C)(C)[NH2+]C[C@@H](O)c1cc(O)cc(O)c1 fda biogenic Cc1cccc(C)c1NC(=O)CN1CCCC1=O ZINC000000003788 04/11/31/179041131 NGHTXZCKLWZPGK-UHFFFAOYSA-N 0 246.31 BD 1.864 0 Anodyne ref BDAARN Cc1cccc(C)c1NC(=O)CN1CCCC1=O world Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 ZINC000000006310 81/78/26/383817826 MQJKPEGWNLWLTK-UHFFFAOYSA-N 0 248.307 BD 1.684 0 Anodyne ref BDAARN Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 fda O=C(c1ccc2nonc2c1)N1CCCCC1 ZINC000000007461 66/97/64/342669764 XFVRBYKKGGDPAJ-UHFFFAOYSA-N 0 231.255 BD 1.849 0 Anodyne ref BDAARN O=C(c1ccc2nonc2c1)N1CCCCC1 investigational O=CN1CC/C(=C\c2ccc3c(c2)OCO3)C1=O ZINC000000007508 12/96/67/386129667 LZGGUFLRKIMBDQ-BJMVGYQFSA-N 0 245.234 BD 1.187 0 Anodyne ref BDAARN O=CN1CC/C(=C\c2ccc3c(c2)OCO3)C1=O in-vitro CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1 ZINC000000007601 66/97/04/342669704 NDAUXUAQIAJITI-LBPRGKRZSA-N 1 239.315 BD 1.306 0 Anodyne ref BDAARO CC(C)(C)[NH2+]C[C@H](O)c1ccc(O)c(CO)c1 fda COc1ccc(C(=O)N2CCCC2=O)cc1 ZINC000000015951 05/56/35/175055635 ZXNRTKGTQJPIJK-UHFFFAOYSA-N 0 219.24 BD 1.458 0 Anodyne ref BDAARN COc1ccc(C(=O)N2CCCC2=O)cc1 in-man CC(C)(C)NC[C@@H](O)c1ccc(O)c(CO)c1 ZINC000000020230 08/37/24/491083724 NDAUXUAQIAJITI-GFCCVEGCSA-N 1 239.315 BD 1.306 0 Anodyne ref BDAARO CC(C)(C)[NH2+]C[C@@H](O)c1ccc(O)c(CO)c1 fda COc1cc(N)c(Cl)cc1C(=O)O ZINC000000036685 67/07/26/342670726 RVEATKYEARPWRE-UHFFFAOYSA-N -1 201.609 BD 1.629 0 Anodyne ref BDAARM COc1cc(N)c(Cl)cc1C(=O)[O-] in-vitro Cn1cc(C[C@H](N)C(=O)O)c2ccccc21 ZINC000000039101 93/79/34/345937934 ZADWXFSZEAPBJS-JTQLQIEISA-N 0 218.256 BD 1.133 0 Anodyne ref BDAARN Cn1cc(C[C@H]([NH3+])C(=O)[O-])c2ccccc21 in-vivo Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21 ZINC000000039102 67/06/24/342670624 ZADWXFSZEAPBJS-SNVBAGLBSA-N 0 218.256 BD 1.133 0 Anodyne ref BDAARN Cn1cc(C[C@@H]([NH3+])C(=O)[O-])c2ccccc21 investigational c1ccc(CNc2ncnc3[nH]cnc23)cc1 ZINC000000043479 40/62/90/183406290 NWBJYWHLCVSVIJ-UHFFFAOYSA-N 0 225.255 BD 1.965 1 Anodyne mid BDAAMN c1ccc(CNc2ncnc3[nH]cnc23)cc1 in-man endogenous c1ccc(CNc2ncnc3[nH]cnc23)cc1 ZINC000000043479 40/62/86/183406286 NWBJYWHLCVSVIJ-UHFFFAOYSA-N 0 225.255 BD 1.965 0 Anodyne ref BDAARN c1ccc(CNc2ncnc3nc[nH]c23)cc1 in-man endogenous CC(C)NC[C@H](O)COc1cccc2[nH]ccc12 ZINC000000056645 11/48/68/167114868 JZQKKSLKJUAGIC-NSHDSACASA-N 1 248.326 BD 1.906 0 Anodyne ref BDAARO CC(C)[NH2+]C[C@H](O)COc1cccc2[nH]ccc12 fda CC(C)NC[C@@H](O)COc1cccc2[nH]ccc12 ZINC000000056646 11/05/13/167110513 JZQKKSLKJUAGIC-LLVKDONJSA-N 1 248.326 BD 1.906 0 Anodyne ref BDAARO CC(C)[NH2+]C[C@@H](O)COc1cccc2[nH]ccc12 fda CC(C)NC[C@H](O)c1ccc(O)c(O)c1 ZINC000000056652 11/56/20/167115620 JWZZKOKVBUJMES-NSHDSACASA-N 1 211.261 BD 1.129 0 Clean ref BDCARO CC(C)[NH2+]C[C@H](O)c1ccc(O)c(O)c1 fda biogenic CC(C)NC[C@@H](O)c1ccc(O)c(O)c1 ZINC000000056653 11/06/91/167110691 JWZZKOKVBUJMES-LLVKDONJSA-N 1 211.261 BD 1.129 0 Clean ref BDCARO CC(C)[NH2+]C[C@@H](O)c1ccc(O)c(O)c1 fda biogenic COc1ccc2[nH]cc(CCNC(C)=O)c2c1 ZINC000000057060 20/29/26/175202926 DRLFMBDRBRZALE-UHFFFAOYSA-N 0 232.283 BD 1.855 0 Anodyne ref BDAARN COc1ccc2[nH]cc(CCNC(C)=O)c2c1 world endogenous COC(=O)c1cc(OC)c(OC)c(OC)c1 ZINC000000057165 82/13/75/383821375 KACHFMOHOPLTNX-UHFFFAOYSA-N 0 226.228 BD 1.499 0 Anodyne ref BDAARN COC(=O)c1cc(OC)c(OC)c(OC)c1 in-vitro biogenic COc1ccc(OC)c([C@@H](O)[C@H](C)N)c1 ZINC000000057406 16/81/50/175168150 WJAJPNHVVFWKKL-CPCISQLKSA-N 1 211.261 BD 1.084 0 Anodyne ref BDAARO COc1ccc(OC)c([C@@H](O)[C@H](C)[NH3+])c1 world COc1ccc(OC)c([C@@H](O)[C@@H](C)N)c1 ZINC000000057407 16/82/12/175168212 WJAJPNHVVFWKKL-HQJQHLMTSA-N 1 211.261 BD 1.084 0 Anodyne ref BDAARO COc1ccc(OC)c([C@@H](O)[C@@H](C)[NH3+])c1 world COc1ccc(OC)c([C@H](O)[C@H](C)N)c1 ZINC000000057408 16/90/97/175169097 WJAJPNHVVFWKKL-WRWORJQWSA-N 1 211.261 BD 1.084 0 Anodyne ref BDAARO COc1ccc(OC)c([C@H](O)[C@H](C)[NH3+])c1 world COc1ccc(OC)c([C@H](O)[C@@H](C)N)c1 ZINC000000057409 16/89/40/175168940 WJAJPNHVVFWKKL-RDDDGLTNSA-N 1 211.261 BD 1.084 0 Anodyne ref BDAARO COc1ccc(OC)c([C@H](O)[C@@H](C)[NH3+])c1 world CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 ZINC000000057421 15/73/66/172157366 MHWLWQUZZRMNGJ-UHFFFAOYSA-N 0 232.239 BD 1.423 2 Anodyne low BDAALN CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 world CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21 ZINC000000057421 15/73/61/172157361 MHWLWQUZZRMNGJ-UHFFFAOYSA-N -1 232.239 BD 1.423 0 Anodyne ref BDAARM CCn1cc(C(=O)[O-])c(=O)c2ccc(C)nc21 world COc1cc(OC)c2ccc(=O)oc2c1 ZINC000000057754 00/97/49/175009749 NXJCRELRQHZBQA-UHFFFAOYSA-N 0 206.197 BD 1.81 0 Anodyne ref BDAARN COc1cc(OC)c2ccc(=O)oc2c1 in-man aggregator endogenous Cc1c(N)c(=O)n(-c2ccccc2)n1C ZINC000000061079 07/52/38/358075238 RLFWWDJHLFCNIJ-UHFFFAOYSA-N 0 203.245 BD 1.067 0 Anodyne ref BDAARN Cc1c(N)c(=O)n(-c2ccccc2)n1C in-vitro CC(=O)NCCc1c[nH]c2ccc(O)cc12 ZINC000000066104 82/20/46/383822046 MVAWJSIDNICKHF-UHFFFAOYSA-N 0 218.256 BD 1.552 0 Anodyne ref BDAARN CC(=O)NCCc1c[nH]c2ccc(O)cc12 world endogenous CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C ZINC000000075008 67/31/44/342673144 QCHFTSOMWOSFHM-WPRPVWTQSA-N 1 208.261 BD 1.162 2 Anodyne low BDAALO CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C fda biogenic CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C ZINC000000075008 67/31/43/342673143 QCHFTSOMWOSFHM-WPRPVWTQSA-N 0 208.261 BD 1.162 0 Anodyne ref BDAARN CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C fda biogenic N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O ZINC000000083315 55/32/48/181553248 QIVBCDIJIAJPQS-VIFPVBQESA-N 0 204.229 BD 1.122 0 Anodyne ref BDAARN [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-] fda endogenous N[C@H](Cc1c[nH]c2ccccc12)C(=O)O ZINC000000083317 67/32/52/342673252 QIVBCDIJIAJPQS-SECBINFHSA-N 0 204.229 BD 1.122 0 Anodyne ref BDAARN [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)[O-] in-man endogenous NC[C@@H](CC(=O)O)c1ccc(Cl)cc1 ZINC000000085733 59/90/62/386599062 KPYSYYIEGFHWSV-MRVPVSSYSA-N 0 213.664 BD 1.857 0 Anodyne ref BDAARN [NH3+]C[C@@H](CC(=O)[O-])c1ccc(Cl)cc1 fda COc1ccc(CCC(=O)O)cc1OC ZINC000000106688 08/86/39/175088639 LHHKQWQTBCTDQM-UHFFFAOYSA-N -1 210.229 BD 1.721 0 Anodyne ref BDAARM COc1ccc(CCC(=O)[O-])cc1OC in-vivo COc1cc2ccc(=O)oc2c(O)c1O ZINC000000113309 02/66/32/175026632 HAVWRBANWNTOJX-UHFFFAOYSA-N -1 208.169 BD 1.213 3 Clean high BDCAHM COc1cc2ccc(=O)oc2c(O)c1[O-] in-vitro biogenic COc1cc2ccc(=O)oc2c(O)c1O ZINC000000113309 02/66/30/175026630 HAVWRBANWNTOJX-UHFFFAOYSA-N -1 208.169 BD 1.213 0 Clean ref BDCARM COc1cc2ccc(=O)oc2c(O)c1O in-vitro biogenic Cc1c(O)c(=O)n(-c2ccccc2)n1C ZINC000000119268 67/54/13/342675413 SKVPTPMWXJSBTF-UHFFFAOYSA-N 0 204.229 BD 1.19 2 Anodyne low BDAALN Cc1c(O)c(=O)n(-c2ccccc2)n1C world Cc1c(O)c(=O)n(-c2ccccc2)n1C ZINC000000119268 67/54/12/342675412 SKVPTPMWXJSBTF-UHFFFAOYSA-N -1 204.229 BD 1.19 1 Anodyne mid BDAAMM Cc1c([O-])c(=O)n(-c2ccccc2)n1C world Cc1c(O)c(=O)n(-c2ccccc2)n1C ZINC000000119268 67/54/11/342675411 SKVPTPMWXJSBTF-UHFFFAOYSA-N 0 204.229 BD 1.19 0 Anodyne ref BDAARN CC1C(=O)C(=O)N(c2ccccc2)N1C world CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C ZINC000000119480 64/48/15/351644815 QCHFTSOMWOSFHM-WCBMZHEXSA-N 1 208.261 BD 1.162 2 Anodyne low BDAALO CC[C@H]1C(=O)OC[C@@H]1Cc1c[nH+]cn1C in-vitro CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C ZINC000000119480 64/48/07/351644807 QCHFTSOMWOSFHM-WCBMZHEXSA-N 0 208.261 BD 1.162 0 Anodyne ref BDAARN CC[C@H]1C(=O)OC[C@@H]1Cc1cncn1C in-vitro CC[C@@H]1C(=O)OC[C@H]1Cc1cncn1C ZINC000000119486 66/01/88/344660188 QCHFTSOMWOSFHM-SCZZXKLOSA-N 1 208.261 BD 1.162 2 Anodyne low BDAALO CC[C@@H]1C(=O)OC[C@H]1Cc1c[nH+]cn1C in-vitro CC[C@@H]1C(=O)OC[C@H]1Cc1cncn1C ZINC000000119486 66/01/83/344660183 QCHFTSOMWOSFHM-SCZZXKLOSA-N 0 208.261 BD 1.162 0 Anodyne ref BDAARN CC[C@@H]1C(=O)OC[C@H]1Cc1cncn1C in-vitro CC[C@H]1C(=O)OC[C@H]1Cc1cncn1C ZINC000000119492 67/54/08/342675408 QCHFTSOMWOSFHM-PSASIEDQSA-N 1 208.261 BD 1.162 2 Anodyne low BDAALO CC[C@H]1C(=O)OC[C@H]1Cc1c[nH+]cn1C in-vitro CC[C@H]1C(=O)OC[C@H]1Cc1cncn1C ZINC000000119492 67/54/07/342675407 QCHFTSOMWOSFHM-PSASIEDQSA-N 0 208.261 BD 1.162 0 Anodyne ref BDAARN CC[C@H]1C(=O)OC[C@H]1Cc1cncn1C in-vitro COc1cc(/C=C/C(=O)O)cc(OC)c1OC ZINC000000152561 93/98/45/174939845 YTFVRYKNXDADBI-SNAWJCMRSA-N -1 238.239 BD 1.81 0 Anodyne ref BDAARM COc1cc(/C=C/C(=O)[O-])cc(OC)c1OC in-man endogenous O=C(O)c1cc2cccc([N+](=O)[O-])c2[nH]1 ZINC000000156165 56/93/16/344569316 BIUCOFQROHIAEO-UHFFFAOYSA-N -1 206.157 BD 1.774 0 Bother ref BDBARM O=C([O-])c1cc2cccc([N+](=O)[O-])c2[nH]1 in-vitro CCOc1ccc(NC(=O)C[C@H](C)O)cc1 ZINC000000156801 67/81/74/342678174 LIAWQASKBFCRNR-VIFPVBQESA-N 0 223.272 BD 1.795 0 Anodyne ref BDAARN CCOc1ccc(NC(=O)C[C@H](C)O)cc1 world CCOC(=O)/C=C/c1ccc(O)c(OC)c1 ZINC000000160496 83/69/37/383836937 ATJVZXXHKSYELS-FNORWQNLSA-N 0 222.24 BD 1.977 0 Anodyne ref BDAARN CCOC(=O)/C=C/c1ccc(O)c(OC)c1 in-vitro biogenic O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2 ZINC000000162014 94/09/95/182940995 ZRRGOUHITGRLBA-UHFFFAOYSA-N 0 211.198 BD 1.353 0 Bother ref BDBARN O=[N+]([O-])c1ccc2c(c1)S(=O)(=O)C=C2 in-vitro Cc1cc(=O)oc2cc3c(cc12)OCO3 ZINC000000187077 26/88/00/343268800 XAOGHIKJQRXPHX-UHFFFAOYSA-N 0 204.181 BD 1.83 0 Anodyne ref BDAARN Cc1cc(=O)oc2cc3c(cc12)OCO3 O=C1NCCCc2c1oc1ccc(O)cc21 ZINC000000210586 84/58/97/383845897 AACFPJSJOWQNBN-UHFFFAOYSA-N 0 217.224 BD 1.814 0 Anodyne ref BDAARN O=C1NCCCc2c1oc1ccc(O)cc21 in-vitro O=c1oc2ccc(O)cc2c2c1NCCC2 ZINC000000302630 45/31/61/188453161 VDZXTSOINJESSP-UHFFFAOYSA-N 0 217.224 BD 1.857 0 Anodyne ref BDAARN O=c1oc2ccc(O)cc2c2c1NCCC2 CCOc1cc(C=O)ccc1OC(C)=O ZINC000000317595 68/33/36/342683336 XRZFVPCFHPIMAD-UHFFFAOYSA-N 0 208.213 BD 1.823 0 Anodyne ref BDAARN CCOc1cc(C=O)ccc1OC(C)=O COc1cc(C(=O)O)cc(OC)c1OC ZINC000000347833 41/81/29/344418129 SJSOFNCYXJUNBT-UHFFFAOYSA-N -1 212.201 BD 1.411 0 Anodyne ref BDAARM COc1cc(C(=O)[O-])cc(OC)c1OC in-man endogenous COC(=O)c1cc(OC)c(O)c(OC)c1 ZINC000000394334 86/44/76/383864476 ZMXJAEGJWHJMGX-UHFFFAOYSA-N -1 212.201 BD 1.196 3 Anodyne high BDAAHM COC(=O)c1cc(OC)c([O-])c(OC)c1 biogenic in-vivo COC(=O)c1cc(OC)c(O)c(OC)c1 ZINC000000394334 86/44/67/383864467 ZMXJAEGJWHJMGX-UHFFFAOYSA-N 0 212.201 BD 1.196 0 Anodyne ref BDAARN COC(=O)c1cc(OC)c(O)c(OC)c1 biogenic in-vivo Cc1cc(C)cc(OC[C@@H]2CNC(=O)O2)c1 ZINC000000897322 69/43/75/342694375 IMWZZHHPURKASS-NSHDSACASA-N 0 221.256 BD 1.791 0 Anodyne ref BDAARN Cc1cc(C)cc(OC[C@@H]2CNC(=O)O2)c1 fda c1cnc2cc3c(cc2n1)[C@H]1CNC[C@@H]3C1 ZINC000001481833 90/32/50/383903250 JQSHBVHOMNKWFT-DTORHVGOSA-N 1 211.268 BD 1.804 0 Anodyne ref BDAARO c1cnc2cc3c(cc2n1)[C@H]1C[NH2+]C[C@@H]3C1 fda CCN(CC)CCNC(=O)c1ccc(N)cc1 ZINC000001530756 70/24/82/342702482 REQCZEXYDRLIBE-UHFFFAOYSA-N 1 235.331 BD 1.34 0 Anodyne ref BDAARO CC[NH+](CC)CCNC(=O)c1ccc(N)cc1 fda C[N+](C)(C)CCCCCC[N+](C)(C)C ZINC000001530808 48/63/19/177486319 VZJFGSRCJCXDSG-UHFFFAOYSA-N 2 202.386 BD 1.959 0 Bother ref BDBARP C[N+](C)(C)CCCCCC[N+](C)(C)C world CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O ZINC000001530855 21/69/69/171216969 ROBVIMPUHSLWNV-ZDUSSCGKSA-N 0 232.283 BD 1.353 0 Anodyne ref BDAARN CC[C@@]1(c2ccc(N)cc2)CCC(=O)NC1=O world CC[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O ZINC000001530856 72/59/42/171725942 ROBVIMPUHSLWNV-CYBMUJFWSA-N 0 232.283 BD 1.353 0 Anodyne ref BDAARN CC[C@]1(c2ccc(N)cc2)CCC(=O)NC1=O world CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1CN ZINC000001846944 71/29/34/342712934 GJJFMKBJSRMPLA-UKRRQHHQSA-N 1 246.354 BD 1.771 0 Anodyne ref BDAARO CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@@H]1C[NH3+] in-man CCNCC(=O)Nc1c(C)cccc1C ZINC000002036824 10/97/97/170109797 WRMRXPASUROZGT-UHFFFAOYSA-N 0 206.289 BD 1.851 3 Anodyne high BDAAHN CCNCC(=O)Nc1c(C)cccc1C world CCNCC(=O)Nc1c(C)cccc1C ZINC000002036824 10/97/96/170109796 WRMRXPASUROZGT-UHFFFAOYSA-N 1 206.289 BD 1.851 0 Anodyne ref BDAARO CC[NH2+]CC(=O)Nc1c(C)cccc1C world O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 ZINC000002083329 71/59/05/342715905 ZSBXGIUJOOQZMP-JLNYLFASSA-N 1 248.37 BD 1.872 1 Anodyne mid BDAAMO O=C1CCC[C@@H]2[C@H]3CCC[N@H+]4CCC[C@@H](CN12)[C@@H]34 in-vitro biogenic O=C1CCC[C@@H]2[C@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 ZINC000002083329 71/59/03/342715903 ZSBXGIUJOOQZMP-JLNYLFASSA-N 1 248.37 BD 1.872 0 Anodyne ref BDAARO O=C1CCC[C@@H]2[C@H]3CCC[N@@H+]4CCC[C@@H](CN12)[C@@H]34 in-vitro biogenic O=C1C=CC[C@@H]2[C@@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 ZINC000002117629 20/01/17/363200117 AAGFPTSOPGCENQ-XPCVCDNBSA-N 1 246.354 BD 1.648 1 Anodyne mid BDAAMO O=C1C=CC[C@@H]2[C@@H]3CCC[N@H+]4CCC[C@@H](CN12)[C@@H]34 O=C1C=CC[C@@H]2[C@@H]3CCCN4CCC[C@@H](CN12)[C@@H]34 ZINC000002117629 20/01/06/363200106 AAGFPTSOPGCENQ-XPCVCDNBSA-N 1 246.354 BD 1.648 0 Anodyne ref BDAARO O=C1C=CC[C@@H]2[C@@H]3CCC[N@@H+]4CCC[C@@H](CN12)[C@@H]34 N#CC(C#N)=Cc1ccc([N+](=O)[O-])c(O)c1 ZINC000002560269 18/78/06/560187806 DUQADSPERJRQBW-UHFFFAOYSA-N -1 215.168 BD 1.731 0 Reactive ref BDGARM N#CC(C#N)=Cc1ccc([N+](=O)[O-])c([O-])c1 in-vitro CCOC(=O)C[n+]1cccc2cc(OC)ccc21 ZINC000002565904 23/44/69/170234469 HEYSKURSHFYAMR-UHFFFAOYSA-N 1 246.286 BD 1.699 0 Mild ref BDEARO CCOC(=O)C[n+]1cccc2cc(OC)ccc21 in-vitro CC[C@](N)(C(=O)O)c1ccc(C(=O)O)cc1 ZINC000002572469 72/49/35/342724935 AIEFWRHRHFRLFT-LLVKDONJSA-N -2 223.228 BD 1.033 3 Anodyne high BDAAHL CC[C@](N)(C(=O)[O-])c1ccc(C(=O)[O-])cc1 in-vitro CC[C@](N)(C(=O)O)c1ccc(C(=O)O)cc1 ZINC000002572469 72/49/33/342724933 AIEFWRHRHFRLFT-LLVKDONJSA-N -1 223.228 BD 1.033 0 Anodyne ref BDAARM CC[C@]([NH3+])(C(=O)[O-])c1ccc(C(=O)[O-])cc1 in-vitro CCCN[C@H]1CCc2nc(N)sc2C1 ZINC000003781664 29/29/98/169292998 FASDKYOPVNHBLU-ZETCQYMHSA-N 1 211.334 BD 1.582 0 Anodyne ref BDAARO CCC[NH2+][C@H]1CCc2nc(N)sc2C1 fda CCCN[C@@H]1CCc2nc(N)sc2C1 ZINC000003831352 28/27/50/169282750 FASDKYOPVNHBLU-SSDOTTSWSA-N 1 211.334 BD 1.582 0 Anodyne ref BDAARO CCC[NH2+][C@@H]1CCc2nc(N)sc2C1 world O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 ZINC000003860369 03/01/19/384030119 QBPFLULOKWLNNW-UHFFFAOYSA-N -1 240.214 BD 1.873 3 Clean high BDCAHM O=C1c2cccc([O-])c2C(=O)c2c(O)cccc21 investigational endogenous O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 ZINC000003860369 03/01/13/384030113 QBPFLULOKWLNNW-UHFFFAOYSA-N -2 240.214 BD 1.873 3 Clean high BDCAHL O=C1c2cccc([O-])c2C(=O)c2c([O-])cccc21 investigational endogenous O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 ZINC000003860369 03/01/00/384030100 QBPFLULOKWLNNW-UHFFFAOYSA-N 0 240.214 BD 1.873 0 Clean ref BDCARN O=C1c2cccc(O)c2C(=O)c2c(O)cccc21 investigational endogenous