C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000000000315 11/60/64/361116064 DPSPPJIUMHPXMA-ZETCQYMHSA-N 0 261.252 CE 2.346 2 Anodyne low CEAALN C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 world C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000000000315 11/60/50/361116050 DPSPPJIUMHPXMA-ZETCQYMHSA-N -1 261.252 CE 2.346 0 Anodyne ref CEAARM C[C@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23 world Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1 ZINC000000000909 11/66/02/361116602 SOYCMDCMZDHQFP-UHFFFAOYSA-N -1 255.273 CE 2.127 0 Anodyne ref CEAARM Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1 in-man O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2 ZINC000000001595 08/94/26/304089426 QFGMXJOBTNZHEL-UHFFFAOYSA-N -1 268.268 CE 2.437 0 Anodyne ref CEAARM O=C([O-])Cc1ccc2c(c1)C(=O)c1ccccc1CO2 in-man O=C(Oc1ccccc1C(=O)O)c1ccccc1O ZINC000000002062 11/65/26/361116526 WVYADZUPLLSGPU-UHFFFAOYSA-N -1 258.229 CE 2.31 0 Anodyne ref CEAARM O=C(Oc1ccccc1C(=O)[O-])c1ccccc1O world NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1 ZINC000000006156 11/66/87/361116687 YFGHCGITMMYXAQ-IBGZPJMESA-N 0 273.357 CE 2.01 0 Anodyne ref CEAARN NC(=O)C[S@@](=O)C(c1ccccc1)c1ccccc1 fda c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1 ZINC000000007943 11/66/63/361116663 PWWDCRQZITYKDV-UHFFFAOYSA-N 0 292.386 CE 2.494 3 Anodyne high CEAAHN c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1 investigational c1ccc(Cn2c(N3CCNCC3)nc3ccccc32)cc1 ZINC000000007943 11/66/58/361116658 PWWDCRQZITYKDV-UHFFFAOYSA-N 1 292.386 CE 2.494 0 Anodyne ref CEAARO c1ccc(Cn2c(N3CC[NH2+]CC3)nc3ccccc32)cc1 investigational Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1 ZINC000000008107 11/66/52/361116652 XHWRWCSCBDLOLM-UHFFFAOYSA-N 0 284.344 CE 2.36 0 Anodyne ref CEAARN Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1 investigational Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 ZINC000000013156 11/60/74/361116074 PYZRQGJRPPTADH-UHFFFAOYSA-N 1 256.096 CE 2.01 2 Anodyne low CEAALO Nc1nc(N)c(-c2cccc(Cl)c2Cl)n[nH+]1 fda Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 ZINC000000013156 11/60/67/361116067 PYZRQGJRPPTADH-UHFFFAOYSA-N 0 256.096 CE 2.01 0 Anodyne ref CEAARN Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1 fda C[C@H](NCCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 ZINC000000057480 12/25/73/361122573 IOVGROKTTNBUGK-SJCJKPOMSA-N 1 287.359 CE 2.352 0 Anodyne ref CEAARO C[C@H]([NH2+]CCc1ccc(O)cc1)[C@H](O)c1ccc(O)cc1 world CCN(Cc1ccncc1)C(=O)[C@@H](CO)c1ccccc1 ZINC000000057532 12/25/62/361122562 BGDKAVGWHJFAGW-INIZCTEOSA-N 0 284.359 CE 2.206 0 Anodyne ref CEAARN CCN(Cc1ccncc1)C(=O)[C@@H](CO)c1ccccc1 fda CCN(Cc1ccncc1)C(=O)[C@H](CO)c1ccccc1 ZINC000000057533 12/24/28/361122428 BGDKAVGWHJFAGW-MRXNPFEDSA-N 0 284.359 CE 2.206 0 Anodyne ref CEAARN CCN(Cc1ccncc1)C(=O)[C@H](CO)c1ccccc1 fda CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000000153435 13/58/64/361135864 MYHJCTUTPIKNAT-UHFFFAOYSA-N 0 257.33 CE 2.197 0 Anodyne ref CEAARN CCOC(=O)C1CCN(C(=O)OC(C)(C)C)CC1 C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000000156820 13/68/49/361136849 DPSPPJIUMHPXMA-SSDOTTSWSA-N 0 261.252 CE 2.346 2 Anodyne low CEAALN C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 world C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23 ZINC000000156820 13/68/38/361136838 DPSPPJIUMHPXMA-SSDOTTSWSA-N -1 261.252 CE 2.346 0 Anodyne ref CEAARM C[C@@H]1CCc2cc(F)cc3c(=O)c(C(=O)[O-])cn1c23 world CCOC(=O)c1ccc(I)cc1 ZINC000000157316 13/75/78/361137578 YCBJOQUNPLTBGG-UHFFFAOYSA-N 0 276.073 CE 2.468 0 Anodyne ref CEAARN CCOC(=O)c1ccc(I)cc1 in-vitro COC(=O)c1cc(Br)cnc1Cl ZINC000000166383 13/89/06/361138906 MOMQDEDQGJAKII-UHFFFAOYSA-N 0 250.479 CE 2.284 0 Anodyne ref CEAARN COC(=O)c1cc(Br)cnc1Cl Nc1ccc(Br)nc1Br ZINC000000331800 35/01/64/295350164 CRTOIQFRVBJJRI-UHFFFAOYSA-N 0 251.909 CE 2.189 0 Anodyne ref CEAARN Nc1ccc(Br)nc1Br Cc1ccc(C(=O)O)cc1I ZINC000000336287 16/26/98/361162698 LDDHMKANNXWUAK-UHFFFAOYSA-N -1 262.046 CE 2.298 0 Anodyne ref CEAARM Cc1ccc(C(=O)[O-])cc1I CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)O ZINC000000392028 16/95/41/361169541 NSVNKQLSGGKNKB-LLVKDONJSA-N -1 265.309 CE 2.412 0 Anodyne ref CEAARM CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] in-vitro Nc1cc(Br)c(Br)cc1N ZINC000000404580 34/77/82/295347782 TTXGKCVKGXHPRI-UHFFFAOYSA-N 0 265.936 CE 2.376 0 Anodyne ref CEAARN Nc1cc(Br)c(Br)cc1N COC(=O)c1ccc(I)cc1 ZINC000000581965 55/93/38/284559338 DYUWQWMXZHDZOR-UHFFFAOYSA-N 0 262.046 CE 2.078 0 Anodyne ref CEAARN COC(=O)c1ccc(I)cc1 NC(=O)N1c2ccccc2C[C@@H](O)c2ccccc21 ZINC000000896937 56/70/34/279567034 BMPDWHIDQYTSHX-CQSZACIVSA-N 0 254.289 CE 2.493 0 Anodyne ref CEAARN NC(=O)N1c2ccccc2C[C@@H](O)c2ccccc21 world NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21 ZINC000000896938 56/69/40/279566940 BMPDWHIDQYTSHX-AWEZNQCLSA-N 0 254.289 CE 2.493 0 Anodyne ref CEAARN NC(=O)N1c2ccccc2C[C@H](O)c2ccccc21 world CCOC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000001436286 20/60/52/361206052 YCXCRFGBFZTUSU-SNVBAGLBSA-N 0 257.33 CE 2.197 0 Anodyne ref CEAARN CCOC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 CCC[C@@](C)(COC(N)=O)COC(=O)NC(C)C ZINC000001530950 20/76/81/361207681 OFZCIYFFPZCNJE-LBPRGKRZSA-N 0 260.334 CE 2.023 0 Anodyne ref CEAARN CCC[C@@](C)(COC(N)=O)COC(=O)NC(C)C fda CCC[C@](C)(COC(N)=O)COC(=O)NC(C)C ZINC000001530951 20/80/05/361208005 OFZCIYFFPZCNJE-GFCCVEGCSA-N 0 260.334 CE 2.023 0 Anodyne ref CEAARN CCC[C@](C)(COC(N)=O)COC(=O)NC(C)C fda O=C(CCCCCCC(=O)Nc1ccccc1)NO ZINC000001543873 00/55/06/260005506 WAEXFXRVDQXREF-UHFFFAOYSA-N -1 264.325 CE 2.471 3 Mild high CEEAHM O=C(CCCCCCC(=O)Nc1ccccc1)N[O-] fda O=C(CCCCCCC(=O)Nc1ccccc1)NO ZINC000001543873 00/55/03/260005503 WAEXFXRVDQXREF-UHFFFAOYSA-N 0 264.325 CE 2.471 0 Mild ref CEEARN O=C(CCCCCCC(=O)Nc1ccccc1)NO fda Clc1ncc(I)c(Cl)n1 ZINC000001637916 12/62/99/294126299 RGJNPJRAXMSHKN-UHFFFAOYSA-N 0 274.876 CE 2.388 0 Anodyne ref CEAARN Clc1ncc(I)c(Cl)n1 CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)O ZINC000001703144 74/58/89/169745889 ZYJPUMXJBDHSIF-NSHDSACASA-N -1 265.309 CE 2.207 0 Anodyne ref CEAARM CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] in-vitro CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC ZINC000002019953 01/82/04/276018204 QTGIAADRBBLJGA-VIFPVBQESA-N 0 284.381 CE 2.17 3 Anodyne high CEAAHN CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC fda CCCN[C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC ZINC000002019953 01/82/01/276018201 QTGIAADRBBLJGA-VIFPVBQESA-N 1 284.381 CE 2.17 0 Anodyne ref CEAARO CCC[NH2+][C@@H](C)C(=O)Nc1c(C)csc1C(=O)OC fda CCCN[C@H](C)C(=O)Nc1c(C)csc1C(=O)OC ZINC000002019954 01/86/60/276018660 QTGIAADRBBLJGA-SECBINFHSA-N 0 284.381 CE 2.17 3 Anodyne high CEAAHN CCCN[C@H](C)C(=O)Nc1c(C)csc1C(=O)OC fda CCCN[C@H](C)C(=O)Nc1c(C)csc1C(=O)OC ZINC000002019954 01/86/59/276018659 QTGIAADRBBLJGA-SECBINFHSA-N 1 284.381 CE 2.17 0 Anodyne ref CEAARO CCC[NH2+][C@H](C)C(=O)Nc1c(C)csc1C(=O)OC fda CC(C)(C)OC(=O)N[C@@H](Cc1ccsc1)C(=O)O ZINC000002379431 23/35/00/361233500 SIQSLARNSCAXSF-VIFPVBQESA-N -1 271.338 CE 2.268 0 Anodyne ref CEAARM CC(C)(C)OC(=O)N[C@@H](Cc1ccsc1)C(=O)[O-] Brc1ccc(I)cn1 ZINC000002384049 45/20/86/394452086 LLKRSJVPTKFSLS-UHFFFAOYSA-N 0 283.894 CE 2.449 0 Anodyne ref CEAARN Brc1ccc(I)cn1 O=Cc1c(I)ccnc1Cl ZINC000002384107 23/34/50/361233450 OPZCXONVRBYGHX-UHFFFAOYSA-N 0 267.453 CE 2.152 0 Anodyne ref CEAARN O=Cc1c(I)ccnc1Cl in-vitro Fc1cnc(Cl)cc1I ZINC000002384117 23/46/04/361234604 CRLPRXQOSARJCF-UHFFFAOYSA-N 0 257.433 CE 2.479 0 Anodyne ref CEAARN Fc1cnc(Cl)cc1I CC(C)(C)OC(=O)N[C@H](C(=O)O)c1ccc(O)cc1 ZINC000002385566 23/44/88/361234488 LRWJRIFKJPPAPM-JTQLQIEISA-N -1 267.281 CE 2.043 0 Anodyne ref CEAARM CC(C)(C)OC(=O)N[C@H](C(=O)[O-])c1ccc(O)cc1 CC(C)(C)OC(=O)N[C@@H](C(=O)O)c1ccc(O)cc1 ZINC000002386066 23/45/91/361234591 LRWJRIFKJPPAPM-SNVBAGLBSA-N -1 267.281 CE 2.043 0 Anodyne ref CEAARM CC(C)(C)OC(=O)N[C@@H](C(=O)[O-])c1ccc(O)cc1 O=C(O)C[C@H](Sc1nc2ccccc2s1)C(=O)O ZINC000002504744 23/66/06/361236606 KRDSXENYLDIORL-QMMMGPOBSA-N -2 283.33 CE 2.316 0 Anodyne ref CEAARL O=C([O-])C[C@H](Sc1nc2ccccc2s1)C(=O)[O-] Fc1c(I)ccnc1Cl ZINC000002539924 23/90/34/361239034 GONULLRFSHKLBS-UHFFFAOYSA-N 0 257.433 CE 2.479 0 Anodyne ref CEAARN Fc1c(I)ccnc1Cl CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1 ZINC000002553992 38/42/35/278384235 YLKHACHFJMCIRE-UHFFFAOYSA-N 1 254.374 CE 2.387 0 Anodyne ref CEAARO CC(C)(C)OC(=O)N1CCC2(CC[NH2+]CC2)CC1 CC(C)(C)OC(=O)N[C@H](CO)Cc1ccccc1 ZINC000002555041 80/79/56/169807956 LDKDMDVMMCXTMO-LBPRGKRZSA-N 0 251.326 CE 2.115 0 Anodyne ref CEAARN CC(C)(C)OC(=O)N[C@H](CO)Cc1ccccc1 in-vitro COc1c(F)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000002559585 80/91/19/169809119 WQJZXSSAMGZVTM-UHFFFAOYSA-N -1 295.241 CE 2.321 0 Anodyne ref CEAARM COc1c(F)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12 in-vitro COC(=O)c1ccc(C)c(I)c1 ZINC000002559798 15/78/99/277157899 NKMHAOTZPFVSPC-UHFFFAOYSA-N 0 276.073 CE 2.386 0 Anodyne ref CEAARN COC(=O)c1ccc(C)c(I)c1 CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(O)cc1)C(=O)O ZINC000002560863 24/01/68/361240168 APVBZIOLJVJCLT-LBPRGKRZSA-N -1 295.335 CE 2.255 0 Anodyne ref CEAARM CN(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(O)cc1)C(=O)[O-] in-vitro N=C(N)c1ccc(/N=N/Nc2ccc(C(=N)N)cc2)cc1 ZINC000003830706 45/39/93/394453993 XNYZHCFCZNMTFY-UHFFFAOYSA-N 2 281.323 CE 2.366 0 Clean ref CECARP NC(=[NH2+])c1ccc(/N=N/Nc2ccc(C(N)=[NH2+])cc2)cc1 world NC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1 ZINC000003831139 91/44/67/169914467 YFGHCGITMMYXAQ-LJQANCHMSA-N 0 273.357 CE 2.01 0 Anodyne ref CEAARN NC(=O)C[S@](=O)C(c1ccccc1)c1ccccc1 fda O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 ZINC000003869768 29/14/20/361291420 IYRMWMYZSQPJKC-UHFFFAOYSA-N -1 286.239 CE 2.282 0 Anodyne ref CEAARM O=C1C=C([O-])C=C2OC(c3ccc(O)cc3)C(=O)C(O)=C12 in-man aggregator endogenous O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1 ZINC000003871541 26/50/76/280265076 OTBXOEAOVRKTNQ-UHFFFAOYSA-N 0 256.092 CE 2.117 0 Anodyne ref CEAARN O=C1CN2Cc3c(ccc(Cl)c3Cl)NC2=N1 fda COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000003978794 83/38/52/277833852 FFWOKTFYGVYKIR-UHFFFAOYSA-N -1 284.267 CE 2.19 3 Clean high CECAHM COc1cc([O-])c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O in-vitro biogenic COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000003978794 83/38/49/277833849 FFWOKTFYGVYKIR-UHFFFAOYSA-N -2 284.267 CE 2.19 3 Clean high CECAHL COc1cc([O-])c2c(c1)C(=O)c1cc(C)cc([O-])c1C2=O in-vitro biogenic COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O ZINC000003978794 83/38/45/277833845 FFWOKTFYGVYKIR-UHFFFAOYSA-N 0 284.267 CE 2.19 0 Clean ref CECARN COc1cc(O)c2c(c1)C(=O)c1cc(C)cc(O)c1C2=O in-vitro biogenic CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)O ZINC000004284529 73/10/38/287731038 JSHXJPFZKBRLFU-JQWIXIFHSA-N -1 265.309 CE 2.412 0 Anodyne ref CEAARM CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)[O-] O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1 ZINC000004311748 81/09/28/326810928 KJONHKAYOJNZEC-UHFFFAOYSA-N 0 281.271 CE 2.384 0 Bother ref CEBARN O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1 world C[C@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 ZINC000005370091 09/01/24/170090124 RCOBKSKAZMVBHT-NOZJJQNGSA-N 0 255.745 CE 2.272 1 Anodyne mid CEAAMN C[C@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 in-vitro C[C@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 ZINC000005370091 09/01/23/170090123 RCOBKSKAZMVBHT-NOZJJQNGSA-N 1 255.745 CE 2.272 0 Anodyne ref CEAARO C[C@H]1[NH2+]C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 in-vitro C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1 ZINC000005370135 09/00/14/170090014 RCOBKSKAZMVBHT-RNCFNFMXSA-N 0 255.745 CE 2.272 1 Anodyne mid CEAAMN C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1 in-vitro C[C@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1 ZINC000005370135 09/00/12/170090012 RCOBKSKAZMVBHT-RNCFNFMXSA-N 1 255.745 CE 2.272 0 Anodyne ref CEAARO C[C@H]1[NH2+]C(C)(C)CO[C@]1(O)c1cccc(Cl)c1 in-vitro C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 ZINC000005377133 09/12/98/170091298 RCOBKSKAZMVBHT-TVQRCGJNSA-N 0 255.745 CE 2.272 1 Anodyne mid CEAAMN C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 investigational C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 ZINC000005377133 09/12/97/170091297 RCOBKSKAZMVBHT-TVQRCGJNSA-N 1 255.745 CE 2.272 0 Anodyne ref CEAARO C[C@@H]1[NH2+]C(C)(C)CO[C@@]1(O)c1cccc(Cl)c1 investigational C[C@@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1 ZINC000005377185 09/08/52/170090852 RCOBKSKAZMVBHT-ZANVPECISA-N 0 255.745 CE 2.272 1 Anodyne mid CEAAMN C[C@@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1 in-vitro C[C@@H]1NC(C)(C)CO[C@]1(O)c1cccc(Cl)c1 ZINC000005377185 09/08/50/170090850 RCOBKSKAZMVBHT-ZANVPECISA-N 1 255.745 CE 2.272 0 Anodyne ref CEAARO C[C@@H]1[NH2+]C(C)(C)CO[C@]1(O)c1cccc(Cl)c1 in-vitro C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 ZINC000008143788 10/78/20/560107820 BLUAFEHZUWYNDE-NNWCWBAJSA-N 0 282.336 CE 2.395 0 Reactive ref CEGARN C[C@@H]1CC[C@H]2[C@@H](C)C(=O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@]32OO4 world biogenic CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1 ZINC000012955181 18/90/21/277189021 QKUHUJCLUFLGCI-AWEZNQCLSA-N 0 276.38 CE 2.438 1 Anodyne mid CEAAMN CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1 CC(C)(C)OC(=O)N1CCNC[C@@H]1Cc1ccccc1 ZINC000012955181 18/90/18/277189018 QKUHUJCLUFLGCI-AWEZNQCLSA-N 1 276.38 CE 2.438 0 Anodyne ref CEAARO CC(C)(C)OC(=O)N1CC[NH2+]C[C@@H]1Cc1ccccc1 COc1cc2c(cc1OC)C(=O)[C@H](CC1CCNCC1)C2 ZINC000013744633 44/05/64/361440564 PGBZORAISITZTF-CYBMUJFWSA-N 1 289.375 CE 2.449 0 Anodyne ref CEAARO COc1cc2c(cc1OC)C(=O)[C@H](CC1CC[NH2+]CC1)C2 world endogenous COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCNCC1)C2 ZINC000013744635 58/68/97/170586897 PGBZORAISITZTF-ZDUSSCGKSA-N 1 289.375 CE 2.449 0 Anodyne ref CEAARO COc1cc2c(cc1OC)C(=O)[C@@H](CC1CC[NH2+]CC1)C2 world endogenous O=C(O)c1cccc(F)c1I ZINC000014989299 26/07/65/304260765 CXPLPVNWMLRKTO-UHFFFAOYSA-N -1 266.009 CE 2.128 0 Anodyne ref CEAARM O=C([O-])c1cccc(F)c1I Cc1ccc(I)cc1C(=O)O ZINC000014989452 61/79/36/301617936 WUBHOZQZSHGUFI-UHFFFAOYSA-N -1 262.046 CE 2.298 0 Anodyne ref CEAARM Cc1ccc(I)cc1C(=O)[O-] in-vitro CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1 ZINC000015022056 46/52/14/361465214 YFIAVMMGSRDLLG-AWEZNQCLSA-N 0 276.38 CE 2.438 1 Anodyne mid CEAAMN CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1 CC(C)(C)OC(=O)N1CCN[C@@H](Cc2ccccc2)C1 ZINC000015022056 46/52/11/361465211 YFIAVMMGSRDLLG-AWEZNQCLSA-N 1 276.38 CE 2.438 0 Anodyne ref CEAARO CC(C)(C)OC(=O)N1CC[NH2+][C@@H](Cc2ccccc2)C1 CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1 ZINC000015022060 46/52/01/361465201 YFIAVMMGSRDLLG-CQSZACIVSA-N 0 276.38 CE 2.438 1 Anodyne mid CEAAMN CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1 CC(C)(C)OC(=O)N1CCN[C@H](Cc2ccccc2)C1 ZINC000015022060 46/51/98/361465198 YFIAVMMGSRDLLG-CQSZACIVSA-N 1 276.38 CE 2.438 0 Anodyne ref CEAARO CC(C)(C)OC(=O)N1CC[NH2+][C@H](Cc2ccccc2)C1 C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 ZINC000015449187 09/67/09/560096709 BJDCWCLMFKKGEE-ISOSDAIHSA-N 0 284.352 CE 2.187 0 Reactive ref CEGARN C[C@@H]1CC[C@H]2[C@@H](C)[C@@H](O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 world biogenic COc1ccccc1CCNC(=O)c1ccccn1 ZINC000015742663 47/81/49/361478149 OKTKPNAXEXETIQ-UHFFFAOYSA-N 0 256.305 CE 2.063 0 Anodyne ref CEABRN COc1ccccc1CCNC(=O)c1ccccn1 O=C(O)c1cc(OC(F)(F)F)ccc1[N+](=O)[O-] ZINC000016158718 48/46/17/361484617 GQEIKAXUKWLVPL-UHFFFAOYSA-N -1 251.116 CE 2.192 0 Bother ref CEBARM O=C([O-])c1cc(OC(F)(F)F)ccc1[N+](=O)[O-] O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 ZINC000018185774 51/63/48/361516348 IQPNAANSBPBGFQ-UHFFFAOYSA-N -2 286.239 CE 2.282 3 Clean high CECAHL O=c1cc(-c2ccc(O)c(O)c2)oc2cc([O-])cc([O-])c12 world endogenous aggregator O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 ZINC000018185774 51/63/45/361516345 IQPNAANSBPBGFQ-UHFFFAOYSA-N 0 286.239 CE 2.282 2 Clean low CECALN O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 world endogenous aggregator O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 ZINC000018185774 51/63/42/361516342 IQPNAANSBPBGFQ-UHFFFAOYSA-N 0 286.239 CE 2.282 2 Clean low CECALN O=c1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(O)c1-2 world endogenous aggregator O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 ZINC000018185774 51/63/35/361516335 IQPNAANSBPBGFQ-UHFFFAOYSA-N -1 286.239 CE 2.282 0 Clean ref CECARM O=c1cc(-c2ccc(O)c(O)c2)oc2cc([O-])cc(O)c12 world endogenous aggregator Nc1ncc(Br)cc1I ZINC000019721331 37/07/81/295370781 XPERZSKJGNUSHI-UHFFFAOYSA-N 0 298.909 CE 2.031 0 Anodyne ref CEAARN Nc1ncc(Br)cc1I in-vitro O=C(O)c1cn(C2CC2)c2nc(Cl)c(F)cc2c1=O ZINC000021297173 27/42/98/304274298 OXNZWNNMJBOZQO-UHFFFAOYSA-N -1 282.658 CE 2.222 0 Anodyne ref CEAARM O=C([O-])c1cn(C2CC2)c2nc(Cl)c(F)cc2c1=O C[C@@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CO1 ZINC000021300833 30/06/52/171300652 UQUQTWDUTIAAAY-NSHDSACASA-N 0 270.21 CE 2.304 0 Mild ref CEEARN C[C@@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CO1 C[C@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CO1 ZINC000021300840 30/07/89/171300789 UQUQTWDUTIAAAY-LLVKDONJSA-N 0 270.21 CE 2.304 0 Mild ref CEEARN C[C@]1(C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)CO1 O=C(O)C[C@@H](Sc1nc2ccccc2s1)C(=O)O ZINC000021303185 30/17/41/171301741 KRDSXENYLDIORL-MRVPVSSYSA-N -2 283.33 CE 2.316 0 Anodyne ref CEAARL O=C([O-])C[C@@H](Sc1nc2ccccc2s1)C(=O)[O-] COC(=O)C(O)(c1cccs1)c1cccs1 ZINC000021985909 34/53/75/171345375 SYHWYWHVEQQDMO-UHFFFAOYSA-N 0 254.332 CE 2.219 0 Anodyne ref CEAARN COC(=O)C(O)(c1cccs1)c1cccs1 in-vitro CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H]2O[C@H]2C1 ZINC000021999747 34/81/53/171348153 XZXCGRFGEVXWIT-FRRDWIJNSA-N 0 254.326 CE 2.221 0 Anodyne ref CEAARN CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H]2O[C@H]2C1 in-vitro Cc1cc([N+](=O)[O-])cc(I)c1N ZINC000022001280 47/40/92/394474092 DFWFGNCVGITLCM-UHFFFAOYSA-N 0 278.049 CE 2.09 0 Bother ref CEBBRN Cc1cc([N+](=O)[O-])cc(I)c1N Cc1cc(O)c(C(=O)O)cc1I ZINC000022001288 36/76/01/301367601 UTMZYHSBLJWZDY-UHFFFAOYSA-N -1 278.045 CE 2.003 0 Anodyne ref CEABRM Cc1cc(O)c(C(=O)[O-])cc1I O=C(O)C[P@](=O)(O)CCCCc1ccccc1 ZINC000022001770 34/82/36/171348236 WRXLMKMDSUIHDK-UHFFFAOYSA-N -2 256.238 CE 2.364 0 Anodyne ref CEAARL O=C([O-])C[P@](=O)([O-])CCCCc1ccccc1 in-vitro NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1 ZINC000022005692 34/89/07/171348907 IVJSBKKYHVODFT-MRXNPFEDSA-N 1 280.371 CE 2.067 0 Anodyne ref CEAARO NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CC[NH2+]C1 COc1cccc2c(=O)c3cccc(C(=O)O)c3[nH]c12 ZINC000022006222 33/18/74/295331874 ZDSRKZQRHDTJCK-UHFFFAOYSA-N -1 269.256 CE 2.388 0 Bother ref CEBARM COc1cccc2c(=O)c3cccc(C(=O)[O-])c3[nH]c12 in-vitro CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1O[C@@H](O)CS1 ZINC000022016477 34/94/60/171349460 KXKDZLRTIFHOHW-CYRBOEJBSA-N 0 288.409 CE 2.398 0 Anodyne ref CEAARN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)[C@@H]1O[C@@H](O)CS1 in-vitro O=c1[nH]cnc2cc(Br)c(Cl)cc12 ZINC000022053089 52/61/14/296526114 RFCXXKWROOFQSI-UHFFFAOYSA-N 0 259.49 CE 2.339 0 Anodyne ref CEAARN O=c1[nH]cnc2cc(Br)c(Cl)cc12 in-vitro CN(CCOc1ccc(N)cc1)CCc1ccc(N)cc1 ZINC000026893966 64/72/08/361647208 QZYRUZJJDBUKII-UHFFFAOYSA-N 1 285.391 CE 2.404 1 Clean mid CECAMO C[N@@H+](CCOc1ccc(N)cc1)CCc1ccc(N)cc1