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 CC1(C)[C@@H](C(=O)O)CC[C@@]1(C)C(=O)O ZINC000000001086 81/80/33/383818033 LSPHULWDVZXLIL-LDWIPMOCSA-N -2 200.234 BD 1.598 0 Anodyne ref BDAARL CC1(C)[C@@H](C(=O)[O-])CC[C@@]1(C)C(=O)[O-] in-man endogenous 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 Nc1ccc2c3c(cccc13)C(=O)NC2=O ZINC000000008558 66/96/30/342669630 SSMIFVHARFVINF-UHFFFAOYSA-N 0 212.208 BD 1.306 0 Anodyne ref BDAARN Nc1ccc2c3c(cccc13)C(=O)NC2=O in-vivo CC(=O)c1ccc(N2CCNCC2)cc1 ZINC000000029076 31/22/44/132312244 KPXVKKBJROCIJB-UHFFFAOYSA-N 0 204.273 BD 1.299 3 Anodyne high BDAAHN CC(=O)c1ccc(N2CCNCC2)cc1 CC(=O)c1ccc(N2CCNCC2)cc1 ZINC000000029076 31/22/43/132312243 KPXVKKBJROCIJB-UHFFFAOYSA-N 1 204.273 BD 1.299 0 Anodyne ref BDAARO CC(=O)c1ccc(N2CC[NH2+]CC2)cc1 COc1ccc([C@H](N)CC(=O)O)cc1OC ZINC000000031179 19/11/16/175191116 FGCXSFRGPCUBPW-MRVPVSSYSA-N 0 225.244 BD 1.178 0 Anodyne ref BDAARN COc1ccc([C@H]([NH3+])CC(=O)[O-])cc1OC COc1ccc([C@@H](N)CC(=O)O)cc1OC ZINC000000031180 17/94/78/175179478 FGCXSFRGPCUBPW-QMMMGPOBSA-N 0 225.244 BD 1.178 0 Anodyne ref BDAARN COc1ccc([C@@H]([NH3+])CC(=O)[O-])cc1OC COC(=O)c1cc2c(OC)cc(OC)cc2[nH]1 ZINC000000032326 81/99/03/383819903 TVUJONIYWNBWPM-UHFFFAOYSA-N 0 235.239 BD 1.972 0 Anodyne ref BDAARN COC(=O)c1cc2c(OC)cc(OC)cc2[nH]1 O=C(O)c1ccc([N+](=O)[O-])cc1Cl ZINC000000032336 27/25/50/188272550 QAYNSPOKTRVZRC-UHFFFAOYSA-N -1 201.565 BD 1.946 0 Bother ref BDBARM O=C([O-])c1ccc([N+](=O)[O-])cc1Cl O=C(O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000000032337 67/02/58/342670258 DFXQXFGFOLXAPO-UHFFFAOYSA-N -1 201.565 BD 1.946 0 Bother ref BDBARM O=C([O-])c1ccc(Cl)c([N+](=O)[O-])c1 O=C1CC[C@@]2(O1)OC(=O)c1ccccc12 ZINC000000032527 49/95/80/346499580 ZKEVGLUAKGKGMO-LLVKDONJSA-N 0 204.181 BD 1.347 0 Anodyne ref BDAARN O=C1CC[C@@]2(O1)OC(=O)c1ccccc12 in-vitro OCCN1CCCC[C@H]1c1cccnc1 ZINC000000035452 07/25/43/183072543 IYQAULQBUDUAMP-LBPRGKRZSA-N 0 206.289 BD 1.601 3 Anodyne high BDAAHN OCCN1CCCC[C@H]1c1cccnc1 in-vitro biogenic OCCN1CCCC[C@H]1c1cccnc1 ZINC000000035452 07/25/41/183072541 IYQAULQBUDUAMP-LBPRGKRZSA-N 1 206.289 BD 1.601 1 Anodyne mid BDAAMO OCC[N@H+]1CCCC[C@H]1c1cccnc1 in-vitro biogenic OCCN1CCCC[C@H]1c1cccnc1 ZINC000000035452 07/25/38/183072538 IYQAULQBUDUAMP-LBPRGKRZSA-N 1 206.289 BD 1.601 0 Anodyne ref BDAARO OCC[N@@H+]1CCCC[C@H]1c1cccnc1 in-vitro biogenic CCOC(=O)c1cnn(-c2ccccc2)c1N ZINC000000035796 30/37/47/170303747 AYJIUOZKKTUKKD-UHFFFAOYSA-N 0 231.255 BD 1.631 0 Anodyne ref BDAARN CCOC(=O)c1cnn(-c2ccccc2)c1N aggregator O=C(c1ccc(O)cc1O)c1ccc(O)cc1O ZINC000000039103 67/07/39/342670739 WXNRYSGJLQFHBR-UHFFFAOYSA-N 0 246.218 BD 1.74 2 Anodyne low BDAALN O=C(c1ccc(O)cc1O)c1ccc(O)cc1O in-vitro O=C(c1ccc(O)cc1O)c1ccc(O)cc1O ZINC000000039103 67/07/38/342670738 WXNRYSGJLQFHBR-UHFFFAOYSA-N -2 246.218 BD 1.74 0 Anodyne ref BDAARL O=C(c1ccc(O)cc1[O-])c1ccc(O)cc1[O-] in-vitro COc1cc(CC(=O)O)cc(OC)c1OC ZINC000000039237 97/78/84/174977884 DDSJXCGGOXKGSJ-UHFFFAOYSA-N -1 226.228 BD 1.339 0 Anodyne ref BDAARM COc1cc(CC(=O)[O-])cc(OC)c1OC in-vitro O=C(O)c1cncc(Br)c1 ZINC000000039490 67/10/02/342671002 FQIUCPGDKPXSLL-UHFFFAOYSA-N -1 202.007 BD 1.542 0 Anodyne ref BDAARM O=C([O-])c1cncc(Br)c1 O=C(O)[C@@H]1CS[C@@H](c2ccccc2)N1 ZINC000000040088 67/09/67/342670967 AZDYQBFYMBALBY-IUCAKERBSA-N 0 209.27 BD 1.475 2 Anodyne low BDAALN O=C([O-])[C@@H]1CS[C@@H](c2ccccc2)[NH2+]1 O=C(O)[C@@H]1CS[C@@H](c2ccccc2)N1 ZINC000000040088 67/09/66/342670966 AZDYQBFYMBALBY-IUCAKERBSA-N -1 209.27 BD 1.475 0 Anodyne ref BDAARM O=C([O-])[C@@H]1CS[C@@H](c2ccccc2)N1 O=C(O)[C@@H]1CS[C@H](c2ccccc2)N1 ZINC000000040089 67/10/90/342671090 AZDYQBFYMBALBY-DTWKUNHWSA-N 0 209.27 BD 1.475 2 Anodyne low BDAALN O=C([O-])[C@@H]1CS[C@H](c2ccccc2)[NH2+]1 O=C(O)[C@@H]1CS[C@H](c2ccccc2)N1 ZINC000000040089 67/10/88/342671088 AZDYQBFYMBALBY-DTWKUNHWSA-N -1 209.27 BD 1.475 0 Anodyne ref BDAARM O=C([O-])[C@@H]1CS[C@H](c2ccccc2)N1 Nc1nnc(CCc2ccccc2)s1 ZINC000000040104 81/38/64/181813864 HSTFNSVDVOLQQH-UHFFFAOYSA-N 0 205.286 BD 1.905 0 Anodyne ref BDAARN Nc1nnc(CCc2ccccc2)s1 O=C(O)[C@@H]1CC(=O)N(C2CCCCC2)C1 ZINC000000040480 67/10/44/342671044 JXNDLFWQCQNSRP-MRVPVSSYSA-N -1 211.261 BD 1.252 0 Anodyne ref BDAARM O=C([O-])[C@@H]1CC(=O)N(C2CCCCC2)C1 O=C1Nc2ccccc2C(=O)N2CCC[C@@H]12 ZINC000000040627 82/00/33/383820033 MXBNEEHQIDLPLQ-JTQLQIEISA-N 0 216.24 BD 1.243 0 Anodyne ref BDAARN O=C1Nc2ccccc2C(=O)N2CCC[C@@H]12 O=C1Nc2ccccc2C(=O)N2CCC[C@H]12 ZINC000000040628 81/92/86/383819286 MXBNEEHQIDLPLQ-SNVBAGLBSA-N 0 216.24 BD 1.243 0 Anodyne ref BDAARN O=C1Nc2ccccc2C(=O)N2CCC[C@H]12 in-vitro biogenic O=C(O)C1(O)c2ccccc2-c2ccccc21 ZINC000000043476 81/97/74/383819774 GXAMYUGOODKVRM-UHFFFAOYSA-N -1 226.231 BD 1.988 0 Anodyne ref BDAARM O=C([O-])C1(O)c2ccccc2-c2ccccc21 in-vitro CC(=O)c1cc2ccc(O)cc2oc1=O ZINC000000047516 81/91/18/383819118 BRQZHMHHZLRXOO-UHFFFAOYSA-N 0 204.181 BD 1.701 1 Anodyne mid BDAAMN CC(=O)c1cc2ccc(O)cc2oc1=O in-vivo CC(=O)c1cc2ccc(O)cc2oc1=O ZINC000000047516 81/91/16/383819116 BRQZHMHHZLRXOO-UHFFFAOYSA-N -1 204.181 BD 1.701 0 Anodyne ref BDAARM CC(=O)c1cc2ccc([O-])cc2oc1=O in-vivo COc1ccccc1N1C(=O)C=CC1=O ZINC000000053012 33/59/14/175335914 LJDGDRYFCIHDPX-UHFFFAOYSA-N 0 203.197 BD 1.125 0 Anodyne ref BDAARN COc1ccccc1N1C(=O)C=CC1=O O=C(O)[C@@H]1CS[C@@H](c2cccc(O)c2)N1 ZINC000000053467 67/16/15/342671615 FJKZSYINEIIGCM-IUCAKERBSA-N 0 225.269 BD 1.18 2 Anodyne low BDAALN O=C([O-])[C@@H]1CS[C@@H](c2cccc(O)c2)[NH2+]1 O=C(O)[C@@H]1CS[C@@H](c2cccc(O)c2)N1 ZINC000000053467 67/16/13/342671613 FJKZSYINEIIGCM-IUCAKERBSA-N -1 225.269 BD 1.18 0 Anodyne ref BDAARM O=C([O-])[C@@H]1CS[C@@H](c2cccc(O)c2)N1 O=C(O)[C@@H]1CS[C@H](c2cccc(O)c2)N1 ZINC000000053468 67/15/03/342671503 FJKZSYINEIIGCM-DTWKUNHWSA-N 0 225.269 BD 1.18 2 Anodyne low BDAALN O=C([O-])[C@@H]1CS[C@H](c2cccc(O)c2)[NH2+]1 O=C(O)[C@@H]1CS[C@H](c2cccc(O)c2)N1 ZINC000000053468 67/15/02/342671502 FJKZSYINEIIGCM-DTWKUNHWSA-N -1 225.269 BD 1.18 0 Anodyne ref BDAARM O=C([O-])[C@@H]1CS[C@H](c2cccc(O)c2)N1 O=C(O)[C@@H]1CS[C@@H](c2cccs2)N1 ZINC000000054092 51/92/74/182519274 ZUDFHYZUQCNUJF-FSPLSTOPSA-N 0 215.299 BD 1.536 2 Anodyne low BDAALN O=C([O-])[C@@H]1CS[C@@H](c2cccs2)[NH2+]1 O=C(O)[C@@H]1CS[C@@H](c2cccs2)N1 ZINC000000054092 51/92/72/182519272 ZUDFHYZUQCNUJF-FSPLSTOPSA-N -1 215.299 BD 1.536 0 Anodyne ref BDAARM O=C([O-])[C@@H]1CS[C@@H](c2cccs2)N1 O=C(O)[C@@H]1CS[C@H](c2cccs2)N1 ZINC000000054093 67/17/01/342671701 ZUDFHYZUQCNUJF-CAHLUQPWSA-N 0 215.299 BD 1.536 2 Anodyne low BDAALN O=C([O-])[C@@H]1CS[C@H](c2cccs2)[NH2+]1 O=C(O)[C@@H]1CS[C@H](c2cccs2)N1 ZINC000000054093 67/16/99/342671699 ZUDFHYZUQCNUJF-CAHLUQPWSA-N -1 215.299 BD 1.536 0 Anodyne ref BDAARM O=C([O-])[C@@H]1CS[C@H](c2cccs2)N1 CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O ZINC000000056436 64/86/06/166648606 ZQEBQGAAWMOMAI-ZETCQYMHSA-N -1 215.249 BD 1.471 0 Anodyne ref BDAARM CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)[O-] COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000000056487 67/18/77/342671877 WTRWSSDZHQOPJI-NSHDSACASA-N 0 233.267 BD 1.208 0 Anodyne ref BDAARN COC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000000056488 67/18/10/342671810 WTRWSSDZHQOPJI-LLVKDONJSA-N 0 233.267 BD 1.208 0 Anodyne ref BDAARN COC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 COc1ccc(C(C)=O)c(OC)c1OC ZINC000000056494 06/76/00/175067600 PKNAATJMQOUREZ-UHFFFAOYSA-N 0 210.229 BD 1.915 0 Anodyne ref BDAARN COc1ccc(C(C)=O)c(OC)c1OC COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-] ZINC000000056523 44/55/71/384445571 SYYKLKHBZGFKOC-UHFFFAOYSA-N 0 241.199 BD 1.399 0 Bother ref BDBARN COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-] COC(=O)[C@H]1CN(Cc2ccccc2)CCC1=O ZINC000000056560 82/11/45/383821145 PHTILULPLFUXPS-LBPRGKRZSA-N 1 247.294 BD 1.251 2 Anodyne low BDAALO COC(=O)[C@H]1C[N@@H+](Cc2ccccc2)CCC1=O in-vitro COC(=O)[C@H]1CN(Cc2ccccc2)CCC1=O ZINC000000056560 82/11/40/383821140 PHTILULPLFUXPS-LBPRGKRZSA-N 1 247.294 BD 1.251 2 Anodyne low BDAALO COC(=O)[C@H]1C[N@H+](Cc2ccccc2)CCC1=O in-vitro COC(=O)[C@H]1CN(Cc2ccccc2)CCC1=O ZINC000000056560 82/11/35/383821135 PHTILULPLFUXPS-LBPRGKRZSA-N 1 247.294 BD 1.251 2 Anodyne low BDAALO COC(=O)C1=C(O)CC[N@@H+](Cc2ccccc2)C1 in-vitro COC(=O)[C@H]1CN(Cc2ccccc2)CCC1=O ZINC000000056560 82/11/25/383821125 PHTILULPLFUXPS-LBPRGKRZSA-N 1 247.294 BD 1.251 2 Anodyne low BDAALO COC(=O)C1=C(O)CC[N@H+](Cc2ccccc2)C1 in-vitro COC(=O)[C@H]1CN(Cc2ccccc2)CCC1=O ZINC000000056560 82/11/18/383821118 PHTILULPLFUXPS-LBPRGKRZSA-N 0 247.294 BD 1.251 0 Anodyne ref BDAARN COC(=O)[C@H]1CN(Cc2ccccc2)CCC1=O in-vitro COC(=O)[C@@H]1CN(Cc2ccccc2)CCC1=O ZINC000000056561 67/17/98/342671798 PHTILULPLFUXPS-GFCCVEGCSA-N 1 247.294 BD 1.251 2 Anodyne low BDAALO COC(=O)[C@@H]1C[N@@H+](Cc2ccccc2)CCC1=O in-vitro COC(=O)[C@@H]1CN(Cc2ccccc2)CCC1=O ZINC000000056561 67/17/97/342671797 PHTILULPLFUXPS-GFCCVEGCSA-N 1 247.294 BD 1.251 2 Anodyne low BDAALO COC(=O)[C@@H]1C[N@H+](Cc2ccccc2)CCC1=O in-vitro COC(=O)[C@@H]1CN(Cc2ccccc2)CCC1=O ZINC000000056561 67/17/95/342671795 PHTILULPLFUXPS-GFCCVEGCSA-N 1 247.294 BD 1.251 2 Anodyne low BDAALO COC(=O)C1=C(O)CC[N@@H+](Cc2ccccc2)C1 in-vitro COC(=O)[C@@H]1CN(Cc2ccccc2)CCC1=O ZINC000000056561 67/17/93/342671793 PHTILULPLFUXPS-GFCCVEGCSA-N 1 247.294 BD 1.251 2 Anodyne low BDAALO COC(=O)C1=C(O)CC[N@H+](Cc2ccccc2)C1 in-vitro COC(=O)[C@@H]1CN(Cc2ccccc2)CCC1=O ZINC000000056561 67/17/91/342671791 PHTILULPLFUXPS-GFCCVEGCSA-N 0 247.294 BD 1.251 0 Anodyne ref BDAARN COC(=O)[C@@H]1CN(Cc2ccccc2)CCC1=O in-vitro 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 Cc1cc(=O)oc2cc(OCC(=O)O)ccc12 ZINC000000056673 67/19/62/342671962 SGCOMUOACCXIKH-UHFFFAOYSA-N -1 234.207 BD 1.565 0 Anodyne ref BDAARM Cc1cc(=O)oc2cc(OCC(=O)[O-])ccc12 COc1cc(C=O)cc(OC)c1OC(C)=O ZINC000000056855 67/17/72/342671772 CSWKYHGBYCNZAS-UHFFFAOYSA-N 0 224.212 BD 1.442 0 Anodyne ref BDAARN COc1cc(C=O)cc(OC)c1OC(C)=O in-vitro 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 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 COC(=O)c1cc(OC)c(OC)cc1N ZINC000000057545 82/10/42/383821042 QQFHCCQSCQBKBG-UHFFFAOYSA-N 0 211.217 BD 1.073 0 Anodyne ref BDAARN COC(=O)c1cc(OC)c(OC)cc1N Cc1c(CC(=O)O)c(=O)oc2cc(O)ccc12 ZINC000000057614 67/21/32/342672132 OOGKDHCQSZAEQI-UHFFFAOYSA-N -2 234.207 BD 1.434 1 Anodyne mid BDAAML Cc1c(CC(=O)[O-])c(=O)oc2cc([O-])ccc12 Cc1c(CC(=O)O)c(=O)oc2cc(O)ccc12 ZINC000000057614 67/21/31/342672131 OOGKDHCQSZAEQI-UHFFFAOYSA-N -1 234.207 BD 1.434 0 Anodyne ref BDAARM Cc1c(CC(=O)[O-])c(=O)oc2cc(O)ccc12 CCOC(=O)c1cnn(-c2ccc(F)cc2)c1N ZINC000000057700 30/33/61/170303361 RPPPCKSHIYWAPW-UHFFFAOYSA-N 0 249.245 BD 1.77 0 Anodyne ref BDAARN CCOC(=O)c1cnn(-c2ccc(F)cc2)c1N COCc1cc(=O)oc2cc(O)ccc12 ZINC000000057928 82/13/68/383821368 PRVOZGKAZHXKMM-UHFFFAOYSA-N -1 206.197 BD 1.645 1 Anodyne mid BDAAMM COCc1cc(=O)oc2cc([O-])ccc12 COCc1cc(=O)oc2cc(O)ccc12 ZINC000000057928 82/13/56/383821356 PRVOZGKAZHXKMM-UHFFFAOYSA-N 0 206.197 BD 1.645 0 Anodyne ref BDAARN COCc1cc(=O)oc2cc(O)ccc12 COc1ccc2occ(C=O)c(=O)c2c1 ZINC000000057948 23/22/52/175232252 ILFXSWVYDSZVBC-UHFFFAOYSA-N 0 204.181 BD 1.614 0 Anodyne ref BDAARN COc1ccc2occ(C=O)c(=O)c2c1 in-vitro biogenic O=C(O)C[C@@H]1Sc2ccccc2NC1=O ZINC000000058250 82/20/96/383822096 QWXLTZQRYJBZQT-QMMMGPOBSA-N -1 223.253 BD 1.574 0 Anodyne ref BDAARM O=C([O-])C[C@@H]1Sc2ccccc2NC1=O COCc1c(C#N)c(Cl)nc(C)c1[N+](=O)[O-] ZINC000000059426 35/39/53/369353953 KGHLPTCKXVCLBS-UHFFFAOYSA-N 0 241.634 BD 1.97 0 Mild ref BDEARN COCc1c(C#N)c(Cl)nc(C)c1[N+](=O)[O-] O=C(O)CSc1nc2ccccc2[nH]1 ZINC000000060423 82/14/36/383821436 UYNVBLJQBCTRKV-UHFFFAOYSA-N -1 208.242 BD 1.74 0 Anodyne ref BDAARM O=C([O-])CSc1nc2ccccc2[nH]1 in-vitro 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 O=Cc1c(Cl)nc2ccccn2c1=O ZINC000000061484 85/83/88/182858388 VHLHXLJSHPMFCL-UHFFFAOYSA-N 0 208.604 BD 1.16 0 Anodyne ref BDAARN O=Cc1c(Cl)nc2ccccn2c1=O COc1cc(CCC(=O)O)cc(OC)c1OC ZINC000000073032 97/74/59/174977459 ZCYXGVJUZBKJAI-UHFFFAOYSA-N -1 240.255 BD 1.73 0 Anodyne ref BDAARM COc1cc(CCC(=O)[O-])cc(OC)c1OC in-man endogenous c1ccc2c(c1)OCCOCCOCCO2 ZINC000000074829 82/33/31/383823331 OAJNZFCPJVBYHB-UHFFFAOYSA-N 0 224.256 BD 1.491 0 Anodyne ref BDAARN c1ccc2c(c1)OCCOCCOCCO2 COc1ccc2[nH]c(C(=O)O)c(CCN)c2c1 ZINC000000075083 27/26/22/188272622 FBEQOUNJJYSFJU-UHFFFAOYSA-N 0 234.255 BD 1.376 0 Anodyne ref BDAARN COc1ccc2[nH]c(C(=O)[O-])c(CC[NH3+])c2c1 Cc1cc(C(=O)O)nn1-c1ccccc1 ZINC000000075561 67/30/78/342673078 JAUNWUAOFPNAKK-UHFFFAOYSA-N -1 202.213 BD 1.879 0 Anodyne ref BDAARM Cc1cc(C(=O)[O-])nn1-c1ccccc1 Cc1ccc(N2C(=O)C=CC2=O)c(C)c1 ZINC000000078204 67/29/97/342672997 LWFUFCYGHRBLDH-UHFFFAOYSA-N 0 201.225 BD 1.733 0 Anodyne ref BDAARN Cc1ccc(N2C(=O)C=CC2=O)c(C)c1 CC1(C)[C@@H](C(=O)O)CC[C@]1(C)C(=O)O ZINC000000080846 24/41/23/187244123 LSPHULWDVZXLIL-LHLIQPBNSA-N -2 200.234 BD 1.598 0 Anodyne ref BDAARL CC1(C)[C@@H](C(=O)[O-])CC[C@]1(C)C(=O)[O-] in-man endogenous CC1(C)[C@H](C(=O)O)CC[C@]1(C)C(=O)O ZINC000000080850 00/46/34/168004634 LSPHULWDVZXLIL-QUBYGPBYSA-N -2 200.234 BD 1.598 0 Anodyne ref BDAARL CC1(C)[C@H](C(=O)[O-])CC[C@]1(C)C(=O)[O-] in-man endogenous CC1(C)[C@H](C(=O)O)CC[C@@]1(C)C(=O)O ZINC000000080853 00/48/23/168004823 LSPHULWDVZXLIL-WKEGUHRASA-N -2 200.234 BD 1.598 0 Anodyne ref BDAARL CC1(C)[C@H](C(=O)[O-])CC[C@@]1(C)C(=O)[O-] in-man endogenous CCOC(=O)Cc1ccc([N+](=O)[O-])cc1 ZINC000000083187 23/57/24/170235724 DWDRNKYLWMKWTH-UHFFFAOYSA-N 0 209.201 BD 1.7 0 Bother ref BDBARN CCOC(=O)Cc1ccc([N+](=O)[O-])cc1 in-vitro 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 O=C(O)[C@@H]1CS[C@@H](c2ccc(O)cc2)N1 ZINC000000085488 67/36/73/342673673 TWPYJYQNZHPNGQ-IUCAKERBSA-N 0 225.269 BD 1.18 2 Anodyne low BDAALN O=C([O-])[C@@H]1CS[C@@H](c2ccc(O)cc2)[NH2+]1 O=C(O)[C@@H]1CS[C@@H](c2ccc(O)cc2)N1 ZINC000000085488 67/36/71/342673671 TWPYJYQNZHPNGQ-IUCAKERBSA-N -1 225.269 BD 1.18 0 Anodyne ref BDAARM O=C([O-])[C@@H]1CS[C@@H](c2ccc(O)cc2)N1 O=C(O)[C@@H]1CS[C@H](c2ccc(O)cc2)N1 ZINC000000085490 67/37/42/342673742 TWPYJYQNZHPNGQ-DTWKUNHWSA-N 0 225.269 BD 1.18 2 Anodyne low BDAALN O=C([O-])[C@@H]1CS[C@H](c2ccc(O)cc2)[NH2+]1 O=C(O)[C@@H]1CS[C@H](c2ccc(O)cc2)N1 ZINC000000085490 67/37/41/342673741 TWPYJYQNZHPNGQ-DTWKUNHWSA-N -1 225.269 BD 1.18 0 Anodyne ref BDAARM O=C([O-])[C@@H]1CS[C@H](c2ccc(O)cc2)N1 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 O=C(O)[C@@H]1CS[C@@H](c2ccccc2O)N1 ZINC000000087075 67/36/84/342673684 APAUAYLVDHNFBF-CBAPKCEASA-N -2 225.269 BD 1.18 3 Clean high BDCAHL O=C([O-])[C@@H]1CS[C@@H](c2ccccc2[O-])N1 O=C(O)[C@@H]1CS[C@@H](c2ccccc2O)N1 ZINC000000087075 67/36/82/342673682 APAUAYLVDHNFBF-CBAPKCEASA-N 0 225.269 BD 1.18 1 Clean mid BDCAMN O=C([O-])[C@@H]1CS[C@@H](c2ccccc2O)[NH2+]1 O=C(O)[C@@H]1CS[C@@H](c2ccccc2O)N1 ZINC000000087075 67/36/80/342673680 APAUAYLVDHNFBF-CBAPKCEASA-N -1 225.269 BD 1.18 0 Clean ref BDCARM O=C([O-])[C@@H]1CS[C@@H](c2ccccc2O)N1 O=C(O)[C@@H]1CS[C@H](c2ccccc2O)N1 ZINC000000087080 51/91/80/182519180 APAUAYLVDHNFBF-IONNQARKSA-N -2 225.269 BD 1.18 3 Clean high BDCAHL O=C([O-])[C@@H]1CS[C@H](c2ccccc2[O-])N1 O=C(O)[C@@H]1CS[C@H](c2ccccc2O)N1 ZINC000000087080 51/91/77/182519177 APAUAYLVDHNFBF-IONNQARKSA-N 0 225.269 BD 1.18 1 Clean mid BDCAMN O=C([O-])[C@@H]1CS[C@H](c2ccccc2O)[NH2+]1 O=C(O)[C@@H]1CS[C@H](c2ccccc2O)N1 ZINC000000087080 51/91/74/182519174 APAUAYLVDHNFBF-IONNQARKSA-N -1 225.269 BD 1.18 0 Clean ref BDCARM O=C([O-])[C@@H]1CS[C@H](c2ccccc2O)N1 NNc1ccc(Br)cc1F ZINC000000088605 67/36/65/342673665 UOTCQCOHAXZNMA-UHFFFAOYSA-N 0 205.03 BD 1.874 0 Anodyne ref BDAARN NNc1ccc(Br)cc1F in-vitro O=C(O)c1ccccc1I ZINC000000090931 67/40/90/342674090 CJNZAXGUTKBIHP-UHFFFAOYSA-N -1 248.019 BD 1.989 0 Anodyne ref BDAARM O=C([O-])c1ccccc1I in-vitro Cc1c(CCC(=O)O)c(=O)oc2cc(O)ccc12 ZINC000000091118 67/42/15/342674215 YFGDSAVPKKKVDY-UHFFFAOYSA-N -2 248.234 BD 1.824 1 Anodyne mid BDAAML Cc1c(CCC(=O)[O-])c(=O)oc2cc([O-])ccc12 Cc1c(CCC(=O)O)c(=O)oc2cc(O)ccc12 ZINC000000091118 67/42/14/342674214 YFGDSAVPKKKVDY-UHFFFAOYSA-N -1 248.234 BD 1.824 0 Anodyne ref BDAARM Cc1c(CCC(=O)[O-])c(=O)oc2cc(O)ccc12