FC(F)(F)c1cnc(N2CCNCC2)c(Cl)c1 ZINC000000012103 44/78/14/394447814 RRIPRMGRQRYRRG-UHFFFAOYSA-N 0 265.666 CE 2.163 3 Anodyne high CEAAHN FC(F)(F)c1cnc(N2CCNCC2)c(Cl)c1 FC(F)(F)c1cnc(N2CCNCC2)c(Cl)c1 ZINC000000012103 44/78/13/394447813 RRIPRMGRQRYRRG-UHFFFAOYSA-N 1 265.666 CE 2.163 0 Anodyne ref CEAARO FC(F)(F)c1cnc(N2CC[NH2+]CC2)c(Cl)c1 CCOC(=O)c1cnn(-c2cccc(Cl)c2)c1N ZINC000000215737 57/79/43/169577943 CQYOTMSWCKDYTD-UHFFFAOYSA-N 0 265.7 CE 2.285 0 Anodyne ref CEAARN CCOC(=O)c1cnn(-c2cccc(Cl)c2)c1N CCOC(=O)c1cnn(-c2ccccc2Cl)c1N ZINC000000224961 14/89/60/361148960 MYSGEOHNZFEZDQ-UHFFFAOYSA-N 0 265.7 CE 2.285 0 Anodyne ref CEAARN CCOC(=O)c1cnn(-c2ccccc2Cl)c1N O=C(O)[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1 ZINC000000336422 16/27/05/361162705 GPHFWWLZHYCCJC-LURJTMIESA-N -1 274.103 CE 2.431 0 Anodyne ref CEAARM O=C([O-])[C@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1 O=C(O)[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1 ZINC000000336424 16/26/21/361162621 GPHFWWLZHYCCJC-ZCFIWIBFSA-N -1 274.103 CE 2.431 0 Anodyne ref CEAARM O=C([O-])[C@@H]1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1 O=C(O)[C@H]1CC(c2cccc(Br)c2)=NO1 ZINC000000614589 18/92/19/361189219 PPLKIMIGZSEKTE-SECBINFHSA-N -1 270.082 CE 2.027 0 Anodyne ref CEAARM O=C([O-])[C@H]1CC(c2cccc(Br)c2)=NO1 O=C(O)[C@@H]1CC(c2cccc(Br)c2)=NO1 ZINC000000614590 19/01/06/361190106 PPLKIMIGZSEKTE-VIFPVBQESA-N -1 270.082 CE 2.027 0 Anodyne ref CEAARM O=C([O-])[C@@H]1CC(c2cccc(Br)c2)=NO1 COC(=O)c1cccc([N+](=O)[O-])c1Br ZINC000001433281 20/59/60/361205960 YUWPKYJCYRFBJT-UHFFFAOYSA-N 0 260.043 CE 2.144 0 Bother ref CEBARN COC(=O)c1cccc([N+](=O)[O-])c1Br N#Cc1cnn(-c2ccc(Br)cc2)c1N ZINC000001576803 24/50/90/283245090 VWTGKVYPKFTDSL-UHFFFAOYSA-N 0 263.098 CE 2.089 0 Mild ref CEEARN N#Cc1cnn(-c2ccc(Br)cc2)c1N COc1ccc(C(=O)CBr)cc1OC ZINC000001703889 18/40/74/560184074 NUAIPKMBWNVQIM-UHFFFAOYSA-N 0 259.099 CE 2.281 0 Reactive ref CEGARN COc1ccc(C(=O)CBr)cc1OC in-vitro CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 ZINC000002527235 83/83/30/534838330 LNDQGWAWYKFYAO-UHFFFAOYSA-N 0 277.368 CE 2.326 0 Anodyne ref CEAARN CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 O=C(c1ccc(Cl)cc1Cl)N1CCNCC1 ZINC000002528784 23/78/57/361237857 SJRJXDNAXPFNPP-UHFFFAOYSA-N 0 259.136 CE 2.039 1 Anodyne mid CEAAMN O=C(c1ccc(Cl)cc1Cl)N1CCNCC1 O=C(c1ccc(Cl)cc1Cl)N1CCNCC1 ZINC000002528784 23/78/48/361237848 SJRJXDNAXPFNPP-UHFFFAOYSA-N 1 259.136 CE 2.039 0 Anodyne ref CEAARO O=C(c1ccc(Cl)cc1Cl)N1CC[NH2+]CC1 Nc1cnn(Cc2ccc(Br)cc2)c1 ZINC000002534271 80/40/91/169804091 IQHXEOSXACNBRR-UHFFFAOYSA-N 0 252.115 CE 2.276 0 Anodyne ref CEAARN Nc1cnn(Cc2ccc(Br)cc2)c1 CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1N ZINC000002571499 81/11/14/169811114 IWCZALNAGZMKIV-UHFFFAOYSA-N 0 265.7 CE 2.285 0 Anodyne ref CEAARN CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1N Nc1c(C(=O)O)cnn1-c1ccc(Cl)cc1Cl ZINC000002574873 24/11/77/361241177 WCLJWSMKOJRMJN-UHFFFAOYSA-N -1 272.091 CE 2.46 0 Anodyne ref CEAARM Nc1c(C(=O)[O-])cnn1-c1ccc(Cl)cc1Cl Nc1ccn(Cc2ccc(Br)cc2)n1 ZINC000002578433 36/72/80/230367280 JWCILXLTATWVGA-UHFFFAOYSA-N 0 252.115 CE 2.276 0 Anodyne ref CEAARN Nc1ccn(Cc2ccc(Br)cc2)n1 COc1ccc(CCNCc2cccn2C)cc1OC ZINC000002768539 24/90/88/361249088 PFOBIGQYENZDPV-UHFFFAOYSA-N 1 274.364 CE 2.375 0 Anodyne ref CEAARO COc1ccc(CC[NH2+]Cc2cccn2C)cc1OC O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCNCC1 ZINC000003887662 08/51/19/285085119 YOBUPGXTLFRIJD-UHFFFAOYSA-N 0 275.23 CE 2.023 3 Bother high CEBAHN O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCNCC1 O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCNCC1 ZINC000003887662 08/51/07/285085107 YOBUPGXTLFRIJD-UHFFFAOYSA-N 1 275.23 CE 2.023 0 Bother ref CEBARO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CC[NH2+]CC1 O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCNCC1 ZINC000004051135 08/52/55/285085255 NPWQDZRJYNUBQA-UHFFFAOYSA-N 1 289.257 CE 2.413 0 Bother ref CEBARO O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCC[NH2+]CC1 Clc1ccc(Cc2nsc(N3CCNCC3)n2)cc1 ZINC000004562323 35/31/81/343353181 HPJNPWUVMYTPNJ-UHFFFAOYSA-N 0 294.811 CE 2.192 3 Anodyne high CEAAHN Clc1ccc(Cc2nsc(N3CCNCC3)n2)cc1 Clc1ccc(Cc2nsc(N3CCNCC3)n2)cc1 ZINC000004562323 35/31/80/343353180 HPJNPWUVMYTPNJ-UHFFFAOYSA-N 1 294.811 CE 2.192 0 Anodyne ref CEAARO Clc1ccc(Cc2nsc(N3CC[NH2+]CC3)n2)cc1 CC(C)(C)OC(=O)N(CCC(=O)O)Cc1ccco1 ZINC000005066737 35/35/46/343353546 KPYALAYNQQCHDB-UHFFFAOYSA-N -1 269.297 CE 2.491 0 Anodyne ref CEAARM CC(C)(C)OC(=O)N(CCC(=O)[O-])Cc1ccco1 CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1 ZINC000005196452 07/52/23/170075223 XRUYCGGHAQQEFP-UHFFFAOYSA-N 0 261.237 CE 2.162 0 Bother ref CEBARN CCOC(=O)c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]n1 CC(C)(C)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817203 45/98/31/394459831 WIVVMJKTBKUFAY-ZIAGYGMSSA-N 0 299.374 CE 2.396 2 Anodyne low CEAALN CC(C)(C)c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)(C)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817203 45/98/27/394459827 WIVVMJKTBKUFAY-ZIAGYGMSSA-N -1 299.374 CE 2.396 1 Anodyne mid CEAAMM CC(C)(C)c1ccc([C@H]2N[C@@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)(C)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817203 45/98/23/394459823 WIVVMJKTBKUFAY-ZIAGYGMSSA-N 0 299.374 CE 2.396 0 Anodyne ref CEAARN CC(C)(C)c1ccc([C@H]2N[C@@H](C(=O)[O-])Cc3[nH]cnc32)cc1 CC(C)(C)c1ccc([C@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817204 45/97/98/394459798 WIVVMJKTBKUFAY-UONOGXRCSA-N 0 299.374 CE 2.396 2 Anodyne low CEAALN CC(C)(C)c1ccc([C@H]2[NH2+][C@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)(C)c1ccc([C@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817204 45/97/96/394459796 WIVVMJKTBKUFAY-UONOGXRCSA-N -1 299.374 CE 2.396 1 Anodyne mid CEAAMM CC(C)(C)c1ccc([C@H]2N[C@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)(C)c1ccc([C@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817204 45/97/91/394459791 WIVVMJKTBKUFAY-UONOGXRCSA-N 0 299.374 CE 2.396 0 Anodyne ref CEAARN CC(C)(C)c1ccc([C@H]2N[C@H](C(=O)[O-])Cc3[nH]cnc32)cc1 CC(C)(C)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817206 45/92/46/394459246 WIVVMJKTBKUFAY-KGLIPLIRSA-N 0 299.374 CE 2.396 2 Anodyne low CEAALN CC(C)(C)c1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)(C)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817206 45/92/43/394459243 WIVVMJKTBKUFAY-KGLIPLIRSA-N -1 299.374 CE 2.396 1 Anodyne mid CEAAMM CC(C)(C)c1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)(C)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817206 45/92/30/394459230 WIVVMJKTBKUFAY-KGLIPLIRSA-N 0 299.374 CE 2.396 0 Anodyne ref CEAARN CC(C)(C)c1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3[nH]cnc32)cc1 CC(C)(C)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817207 45/92/79/394459279 WIVVMJKTBKUFAY-KBPBESRZSA-N 0 299.374 CE 2.396 2 Anodyne low CEAALN CC(C)(C)c1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)(C)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817207 45/92/78/394459278 WIVVMJKTBKUFAY-KBPBESRZSA-N -1 299.374 CE 2.396 1 Anodyne mid CEAAMM CC(C)(C)c1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)(C)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817207 45/92/75/394459275 WIVVMJKTBKUFAY-KBPBESRZSA-N 0 299.374 CE 2.396 0 Anodyne ref CEAARN CC(C)(C)c1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3[nH]cnc32)cc1 CC(C)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817476 45/96/75/394459675 KEEKENASJOFDMR-ZIAGYGMSSA-N 0 285.347 CE 2.221 2 Anodyne low CEAALN CC(C)c1ccc([C@H]2[NH2+][C@@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817476 45/96/72/394459672 KEEKENASJOFDMR-ZIAGYGMSSA-N -1 285.347 CE 2.221 1 Anodyne mid CEAAMM CC(C)c1ccc([C@H]2N[C@@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)c1ccc([C@H]2N[C@@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817476 45/96/69/394459669 KEEKENASJOFDMR-ZIAGYGMSSA-N 0 285.347 CE 2.221 0 Anodyne ref CEAARN CC(C)c1ccc([C@H]2N[C@@H](C(=O)[O-])Cc3[nH]cnc32)cc1 CC(C)c1ccc([C@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817477 45/94/28/394459428 KEEKENASJOFDMR-UONOGXRCSA-N 0 285.347 CE 2.221 2 Anodyne low CEAALN CC(C)c1ccc([C@H]2[NH2+][C@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)c1ccc([C@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817477 45/94/26/394459426 KEEKENASJOFDMR-UONOGXRCSA-N -1 285.347 CE 2.221 1 Anodyne mid CEAAMM CC(C)c1ccc([C@H]2N[C@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)c1ccc([C@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817477 45/94/20/394459420 KEEKENASJOFDMR-UONOGXRCSA-N 0 285.347 CE 2.221 0 Anodyne ref CEAARN CC(C)c1ccc([C@H]2N[C@H](C(=O)[O-])Cc3[nH]cnc32)cc1 CC(C)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817480 45/96/42/394459642 KEEKENASJOFDMR-KGLIPLIRSA-N 0 285.347 CE 2.221 2 Anodyne low CEAALN CC(C)c1ccc([C@@H]2[NH2+][C@@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817480 45/96/38/394459638 KEEKENASJOFDMR-KGLIPLIRSA-N -1 285.347 CE 2.221 1 Anodyne mid CEAAMM CC(C)c1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)c1ccc([C@@H]2N[C@@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817480 45/96/35/394459635 KEEKENASJOFDMR-KGLIPLIRSA-N 0 285.347 CE 2.221 0 Anodyne ref CEAARN CC(C)c1ccc([C@@H]2N[C@@H](C(=O)[O-])Cc3[nH]cnc32)cc1 CC(C)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817481 04/72/52/278047252 KEEKENASJOFDMR-KBPBESRZSA-N 0 285.347 CE 2.221 2 Anodyne low CEAALN CC(C)c1ccc([C@@H]2[NH2+][C@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817481 04/72/50/278047250 KEEKENASJOFDMR-KBPBESRZSA-N -1 285.347 CE 2.221 1 Anodyne mid CEAAMM CC(C)c1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3nc[nH]c32)cc1 CC(C)c1ccc([C@@H]2N[C@H](C(=O)O)Cc3[nH]cnc32)cc1 ZINC000005817481 04/72/46/278047246 KEEKENASJOFDMR-KBPBESRZSA-N -1 285.347 CE 2.221 0 Anodyne ref CEAARM CC(C)c1ccc([C@@H]2N[C@H](C(=O)[O-])Cc3[nH]cnc32)cc1 O=C(c1ccc(-c2ccccc2)cc1)N1CCNCC1 ZINC000006242577 18/49/19/170184919 NLAJSOUSZYQAGX-UHFFFAOYSA-N 0 266.344 CE 2.399 1 Anodyne mid CEAAMN O=C(c1ccc(-c2ccccc2)cc1)N1CCNCC1 O=C(c1ccc(-c2ccccc2)cc1)N1CCNCC1 ZINC000006242577 18/49/18/170184918 NLAJSOUSZYQAGX-UHFFFAOYSA-N 1 266.344 CE 2.399 0 Anodyne ref CEAARO O=C(c1ccc(-c2ccccc2)cc1)N1CC[NH2+]CC1 CC[C@@H](C(=O)O)c1cc(OC)c(OC)c(OC)c1 ZINC000006667084 22/39/49/170223949 WBULUDGUWZFLMO-SECBINFHSA-N -1 254.282 CE 2.291 0 Anodyne ref CEAARM CC[C@@H](C(=O)[O-])c1cc(OC)c(OC)c(OC)c1 CC[C@H](C(=O)O)c1cc(OC)c(OC)c(OC)c1 ZINC000006667085 22/43/22/170224322 WBULUDGUWZFLMO-VIFPVBQESA-N -1 254.282 CE 2.291 0 Anodyne ref CEAARM CC[C@H](C(=O)[O-])c1cc(OC)c(OC)c(OC)c1 O=C(O)[C@@H]1COC2(CCCCC2)N1C(=O)c1cccs1 ZINC000006727738 13/40/53/304134053 PTWRDEGOIZXKJB-JTQLQIEISA-N -1 295.36 CE 2.334 0 Anodyne ref CEAARM O=C([O-])[C@@H]1COC2(CCCCC2)N1C(=O)c1cccs1 O=C(O)[C@H]1COC2(CCCCC2)N1C(=O)c1cccs1 ZINC000006727739 19/90/63/304199063 PTWRDEGOIZXKJB-SNVBAGLBSA-N -1 295.36 CE 2.334 0 Anodyne ref CEAARM O=C([O-])[C@H]1COC2(CCCCC2)N1C(=O)c1cccs1 Cc1ccc(S(=O)(=O)c2ncn3ccccc23)cc1 ZINC000006732114 23/58/82/170235882 MRNVHPOYKGDXQJ-UHFFFAOYSA-N 0 272.329 CE 2.476 0 Anodyne ref CEAARN Cc1ccc(S(=O)(=O)c2ncn3ccccc23)cc1 CC(C)(C)OC(=O)NCCCNc1ncccc1C(=O)O ZINC000006732240 23/58/42/170235842 ORFWQIGYRWNJSS-UHFFFAOYSA-N 0 295.339 CE 2.107 2 Anodyne low CEAALN CC(C)(C)OC(=O)NCCCNc1[nH+]cccc1C(=O)[O-] CC(C)(C)OC(=O)NCCCNc1ncccc1C(=O)O ZINC000006732240 23/58/40/170235840 ORFWQIGYRWNJSS-UHFFFAOYSA-N -1 295.339 CE 2.107 0 Anodyne ref CEAARM CC(C)(C)OC(=O)NCCCNc1ncccc1C(=O)[O-] O=C1Nc2ccccc2N/C1=C\C(=O)c1ccncc1 ZINC000006733635 23/64/14/170236414 SNCDBEDTECAPOD-LCYFTJDESA-N -1 265.272 CE 2.212 1 Mild mid CEEAMM O=c1[nH]c2ccccc2nc1C=C([O-])c1ccncc1 O=C1Nc2ccccc2N/C1=C\C(=O)c1ccncc1 ZINC000006733635 23/64/12/170236412 SNCDBEDTECAPOD-LCYFTJDESA-N 0 265.272 CE 2.212 0 Mild ref CEEARN O=C(Cc1nc2ccccc2[nH]c1=O)c1ccncc1 O=C(O)c1cccc([N+](=O)[O-])c1N1CCCCC1 ZINC000006733652 26/54/43/304265443 TWTRPCPEUQFCAA-UHFFFAOYSA-N -1 250.254 CE 2.283 0 Bother ref CEBARM O=C([O-])c1cccc([N+](=O)[O-])c1N1CCCCC1 CN(C)c1ccc(-c2cc3ncc(CCCO)cn3n2)cc1 ZINC000006733705 23/64/92/170236492 QLBTXEGUCKVMBQ-UHFFFAOYSA-N 0 296.374 CE 2.387 0 Anodyne ref CEAARN CN(C)c1ccc(-c2cc3ncc(CCCO)cn3n2)cc1 Nc1c(-c2ccc3c(c2)OCO3)nc2ccccn12 ZINC000006740866 96/37/54/274963754 UJFFWQWRBYMLAG-UHFFFAOYSA-N 1 253.261 CE 2.312 1 Anodyne mid CEAAMO Nc1c(-c2ccc3c(c2)OCO3)[nH+]c2ccccn12 Nc1c(-c2ccc3c(c2)OCO3)nc2ccccn12 ZINC000006740866 96/37/50/274963750 UJFFWQWRBYMLAG-UHFFFAOYSA-N 0 253.261 CE 2.312 0 Anodyne ref CEAARN Nc1c(-c2ccc3c(c2)OCO3)nc2ccccn12 O=[N+]([O-])c1c(-c2ccc3c(c2)OCO3)nc2ncccn12 ZINC000006740875 07/64/78/285076478 MMVQPOIUCMKICV-UHFFFAOYSA-N 0 284.231 CE 2.033 0 Bother ref CEBARN O=[N+]([O-])c1c(-c2ccc3c(c2)OCO3)nc2ncccn12 O=C(NC1(C(=O)O)CCCC1)c1ccc(Cl)cc1 ZINC000006745001 03/29/70/304032970 NMVQYHKJSJCHQU-UHFFFAOYSA-N -1 267.712 CE 2.467 0 Anodyne ref CEAARM O=C(NC1(C(=O)[O-])CCCC1)c1ccc(Cl)cc1 COc1ccc(OC)c2nc3c(C(=O)O)cccc3nc12 ZINC000006745365 18/56/19/295185619 YNCYUUDRITZLAM-UHFFFAOYSA-N -1 284.271 CE 2.498 0 Bother ref CEBARM COc1ccc(OC)c2nc3c(C(=O)[O-])cccc3nc12 OCCCc1cnc2c(-c3cccs3)cnn2c1 ZINC000006745585 23/89/17/170238917 LUJSKLGTRNOPKP-UHFFFAOYSA-N 0 259.334 CE 2.383 0 Anodyne ref CEAARN OCCCc1cnc2c(-c3cccs3)cnn2c1 COc1ccccc1-c1cc2ncc(CCCO)cn2n1 ZINC000006745597 23/88/62/170238862 LGNWANRSZWJPQT-UHFFFAOYSA-N 0 283.331 CE 2.33 0 Anodyne ref CEAARN COc1ccccc1-c1cc2ncc(CCCO)cn2n1 COc1cc(CNCC(C)C)cc(OC)c1OC ZINC000006883548 25/30/07/170253007 YWQIWYRFORGTKS-UHFFFAOYSA-N 1 253.342 CE 2.458 0 Anodyne ref CEAARO COc1cc(C[NH2+]CC(C)C)cc(OC)c1OC COc1cc(OC)c(OC)cc1CNCC(C)C ZINC000006883549 25/29/46/170252946 GCWGMNDHOPHSRV-UHFFFAOYSA-N 0 253.342 CE 2.458 3 Anodyne high CEAAHN COc1cc(OC)c(OC)cc1CNCC(C)C COc1cc(OC)c(OC)cc1CNCC(C)C ZINC000006883549 25/29/45/170252945 GCWGMNDHOPHSRV-UHFFFAOYSA-N 1 253.342 CE 2.458 0 Anodyne ref CEAARO COc1cc(OC)c(OC)cc1C[NH2+]CC(C)C COc1ccc(CNCC(C)C)c(OC)c1OC ZINC000006883595 25/30/11/170253011 WVMNPWWETMOMOG-UHFFFAOYSA-N 0 253.342 CE 2.458 3 Anodyne high CEAAHN COc1ccc(CNCC(C)C)c(OC)c1OC COc1ccc(CNCC(C)C)c(OC)c1OC ZINC000006883595 25/30/09/170253009 WVMNPWWETMOMOG-UHFFFAOYSA-N 1 253.342 CE 2.458 0 Anodyne ref CEAARO COc1ccc(C[NH2+]CC(C)C)c(OC)c1OC CCOC(=O)c1cn[nH]c1-c1cccc([N+](=O)[O-])c1 ZINC000008700044 34/64/56/170346456 QAGKTPRDBMMRRO-UHFFFAOYSA-N 0 261.237 CE 2.162 0 Bother ref CEBARN CCOC(=O)c1c[nH]nc1-c1cccc([N+](=O)[O-])c1 CCOC(=O)c1cn[nH]c1-c1ccc([N+](=O)[O-])cc1 ZINC000008700048 34/64/75/170346475 POTIFIOOEGATLF-UHFFFAOYSA-N 0 261.237 CE 2.162 0 Bother ref CEBARN CCOC(=O)c1c[nH]nc1-c1ccc([N+](=O)[O-])cc1 CCc1ccc(-c2ccc(N3CCNCC3)nn2)cc1 ZINC000011567978 35/93/31/361359331 LYDVWNRHPWQTAN-UHFFFAOYSA-N 0 268.364 CE 2.116 3 Anodyne high CEAAHN CCc1ccc(-c2ccc(N3CCNCC3)nn2)cc1 CCc1ccc(-c2ccc(N3CCNCC3)nn2)cc1 ZINC000011567978 35/93/24/361359324 LYDVWNRHPWQTAN-UHFFFAOYSA-N 1 268.364 CE 2.116 0 Anodyne ref CEAARO CCc1ccc(-c2ccc(N3CC[NH2+]CC3)nn2)cc1 Cc1ccc(-c2ccc(N3CCNCC3)nn2)c(C)c1 ZINC000011567980 35/94/98/361359498 NJODEAGIXPQYLF-UHFFFAOYSA-N 0 268.364 CE 2.17 3 Anodyne high CEAAHN Cc1ccc(-c2ccc(N3CCNCC3)nn2)c(C)c1 Cc1ccc(-c2ccc(N3CCNCC3)nn2)c(C)c1 ZINC000011567980 35/94/94/361359494 NJODEAGIXPQYLF-UHFFFAOYSA-N 1 268.364 CE 2.17 0 Anodyne ref CEAARO Cc1ccc(-c2ccc(N3CC[NH2+]CC3)nn2)c(C)c1 Clc1ccc(-c2ccc(N3CCNCC3)nn2)cc1 ZINC000011567985 36/00/49/361360049 LVDRXZMSSPKOMB-UHFFFAOYSA-N 0 274.755 CE 2.207 3 Anodyne high CEAAHN Clc1ccc(-c2ccc(N3CCNCC3)nn2)cc1 Clc1ccc(-c2ccc(N3CCNCC3)nn2)cc1 ZINC000011567985 36/00/40/361360040 LVDRXZMSSPKOMB-UHFFFAOYSA-N 1 274.755 CE 2.207 0 Anodyne ref CEAARO Clc1ccc(-c2ccc(N3CC[NH2+]CC3)nn2)cc1 Cc1ccc(S(=O)(=O)Oc2ccccc2N)cc1 ZINC000011737098 84/06/14/278840614 CUIMKKRVBCYKOP-UHFFFAOYSA-N 0 263.318 CE 2.345 0 Anodyne ref CEAARN Cc1ccc(S(=O)(=O)Oc2ccccc2N)cc1 Nc1cnn(Cc2ccccc2Br)c1 ZINC000011920292 45/88/53/170458853 HANKXPKURVAPNH-UHFFFAOYSA-N 0 252.115 CE 2.276 0 Anodyne ref CEAARN Nc1cnn(Cc2ccccc2Br)c1 O=C(NC1(C(=O)O)CCCCC1)c1cccc(F)c1 ZINC000012357036 37/84/75/361378475 KABLJMPPQSZGPB-UHFFFAOYSA-N -1 265.284 CE 2.343 0 Anodyne ref CEAARM O=C(NC1(C(=O)[O-])CCCCC1)c1cccc(F)c1 O=C(NC1(C(=O)O)CCCCC1)c1ccccc1F ZINC000012357040 47/85/46/170478546 ZLJCGYMZGCHEFZ-UHFFFAOYSA-N -1 265.284 CE 2.343 0 Anodyne ref CEAARM O=C(NC1(C(=O)[O-])CCCCC1)c1ccccc1F N/C(=N\O)C1(NC(=O)c2ccc(Cl)cc2)CCCC1 ZINC000012357067 37/94/97/361379497 OWFKEQFYRUHPPL-UHFFFAOYSA-N 0 281.743 CE 2.129 0 Mild ref CEEBRN N/C(=N\O)C1(NC(=O)c2ccc(Cl)cc2)CCCC1 COc1ccc(C(=O)CNC(=O)OC(C)(C)C)cc1 ZINC000012357074 37/85/64/361378564 MDFLXFYNPWKUEE-UHFFFAOYSA-N 0 265.309 CE 2.403 0 Anodyne ref CEAARN COc1ccc(C(=O)CNC(=O)OC(C)(C)C)cc1 COc1cccc(C(=O)CNC(=O)OC(C)(C)C)c1 ZINC000012357076 37/90/97/361379097 WVEMSQHRMOUOBW-UHFFFAOYSA-N 0 265.309 CE 2.403 0 Anodyne ref CEAARN COc1cccc(C(=O)CNC(=O)OC(C)(C)C)c1 CC(C)(C)OC(=O)NCC(=O)c1ccc2c(c1)OCO2 ZINC000012357079 37/89/90/361378990 JMXPHRZZWQTPJO-UHFFFAOYSA-N 0 279.292 CE 2.123 0 Anodyne ref CEAARN CC(C)(C)OC(=O)NCC(=O)c1ccc2c(c1)OCO2 COc1ccc(C(=O)CNC(=O)OC(C)(C)C)cc1OC ZINC000012357080 37/89/50/361378950 WNWMIXHYCXSYPI-UHFFFAOYSA-N 0 295.335 CE 2.411 0 Anodyne ref CEAARN COc1ccc(C(=O)CNC(=O)OC(C)(C)C)cc1OC COc1ccc(C(=O)CNC(=O)OC(C)(C)C)c(OC)c1 ZINC000012357082 37/94/92/361379492 CORPLXUZVOQZQZ-UHFFFAOYSA-N 0 295.335 CE 2.411 0 Anodyne ref CEAARN COc1ccc(C(=O)CNC(=O)OC(C)(C)C)c(OC)c1 CC(C)(C)OC(=O)NC/C(=N\O)c1ccccc1 ZINC000012357083 37/84/47/361378447 OYCHXXYYNVNOEE-RVDMUPIBSA-N -1 250.298 CE 2.39 1 Mild mid CEEAMM CC(C)(C)OC(=O)NC/C(=N\[O-])c1ccccc1 CC(C)(C)OC(=O)NC/C(=N\O)c1ccccc1 ZINC000012357083 37/84/39/361378439 OYCHXXYYNVNOEE-RVDMUPIBSA-N 0 250.298 CE 2.39 0 Mild ref CEEARN CC(C)(C)OC(=O)NC/C(=N\O)c1ccccc1 COc1ccc(/C(CNC(=O)OC(C)(C)C)=N/O)cc1 ZINC000012357084 46/33/80/394463380 CMIMEDYNRDOONE-FOWTUZBSSA-N -1 280.324 CE 2.398 1 Mild mid CEEAMM COc1ccc(/C(CNC(=O)OC(C)(C)C)=N/[O-])cc1 COc1ccc(/C(CNC(=O)OC(C)(C)C)=N/O)cc1 ZINC000012357084 46/33/71/394463371 CMIMEDYNRDOONE-FOWTUZBSSA-N 0 280.324 CE 2.398 0 Mild ref CEEARN COc1ccc(/C(CNC(=O)OC(C)(C)C)=N/O)cc1 COc1cccc(/C(CNC(=O)OC(C)(C)C)=N/O)c1 ZINC000012357085 46/34/98/394463498 SZCNSTOFPLPSHE-FOWTUZBSSA-N 0 280.324 CE 2.398 1 Mild mid CEEAMN COc1cccc(/C(CNC(=O)OC(C)(C)C)=N/O)c1 COc1cccc(/C(CNC(=O)OC(C)(C)C)=N/O)c1 ZINC000012357085 46/34/93/394463493 SZCNSTOFPLPSHE-FOWTUZBSSA-N -1 280.324 CE 2.398 0 Mild ref CEEARM COc1cccc(/C(CNC(=O)OC(C)(C)C)=N/[O-])c1 CC(C)(C)OC(=O)NC/C(=N\O)c1ccc2c(c1)OCO2 ZINC000012357089 82/21/99/518822199 QHQOXCVHIBQTTC-MHWRWJLKSA-N 0 294.307 CE 2.118 1 Mild mid CEEAMN CC(C)(C)OC(=O)NC/C(=N\O)c1ccc2c(c1)OCO2