COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 ZINC000001069090 29/67/37/209296737 RRKTZKIUPZVBMF-IBTVXLQLSA-N 0 394.471 GE 2.11 3 Anodyne high GEAAHN COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 investigational biogenic COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 ZINC000001069090 29/67/36/209296736 RRKTZKIUPZVBMF-IBTVXLQLSA-N 1 394.471 GE 2.11 1 Anodyne mid GEAAMO COc1cc2c(cc1OC)[C@@]13CC[N@H+]4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 investigational biogenic COc1cc2c(cc1OC)[C@@]13CCN4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 ZINC000001069090 29/67/29/209296729 RRKTZKIUPZVBMF-IBTVXLQLSA-N 1 394.471 GE 2.11 0 Anodyne ref GEAARO COc1cc2c(cc1OC)[C@@]13CC[N@@H+]4CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@H]43 investigational biogenic COc1ccccc1N1CCN(c2nc3c(C)cccn3c(=O)c2C=O)CC1 ZINC000001123599 30/38/09/209303809 AZZNSSXMMKELGC-UHFFFAOYSA-N 0 378.432 GE 2.151 0 Anodyne ref GEAARN COc1ccccc1N1CCN(c2nc3c(C)cccn3c(=O)c2C=O)CC1 CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1 ZINC000001543773 33/18/39/209331839 BHLXTPHDSZUFHR-UHFFFAOYSA-N -1 380.4 GE 2.383 0 Anodyne ref GEAARM CCc1c(C(=O)C(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1 investigational Cc1ccc(C(=O)O[C@H](C(=O)O)[C@@H](OC(=O)c2ccc(C)cc2)C(=O)O)cc1 ZINC000001592488 41/42/17/570414217 CMIBUZBMZCBCAT-IYBDPMFKSA-N -2 386.356 GE 2.224 0 Anodyne ref GEAARL Cc1ccc(C(=O)O[C@H](C(=O)[O-])[C@@H](OC(=O)c2ccc(C)cc2)C(=O)[O-])cc1 COC(=O)c1cc(OC)c2c(c1-c1c(CO)cc(OC)c3c1OCO3)OCO2 ZINC000002012988 34/40/94/209344094 KXMTXZACPVCDMH-UHFFFAOYSA-N 0 390.344 GE 2.107 0 Anodyne ref GEAARN COC(=O)c1cc(OC)c2c(c1-c1c(CO)cc(OC)c3c1OCO3)OCO2 in-vitro Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](CC(C)C)C(=O)O)CC2)cc1 ZINC000002239276 40/31/69/206403169 DZDMXECOCFIZQE-KRWDZBQOSA-N -1 396.509 GE 2.011 0 Anodyne ref GEAARM Cc1ccc(S(=O)(=O)N2CCC(C(=O)N[C@@H](CC(C)C)C(=O)[O-])CC2)cc1 CC[C@@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O ZINC000002438111 28/70/30/570287030 VVJUDWGQQYSPJH-PBHICJAKSA-N -1 396.509 GE 2.011 0 Anodyne ref GEAARM CC[C@@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)[O-] O=C(O)CN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1=O ZINC000002547870 29/06/89/570290689 UINCHYCYSIPMAL-UHFFFAOYSA-N -1 380.4 GE 2.164 0 Anodyne ref GEAARM O=C([O-])CN1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)CC1=O COc1cc(CN(C(=S)NCC(=O)O)C2CCCC2)cc(OC)c1OC ZINC000003028779 32/64/97/570326497 IPIKQOUHVNUUBC-UHFFFAOYSA-N -1 382.482 GE 2.416 0 Anodyne ref GEAARM COc1cc(CN(C(=S)NCC(=O)[O-])C2CCCC2)cc(OC)c1OC COC(=O)c1c(N)n(-c2ccc(O)c(C(=O)O)c2)c2nc3ccccc3nc12 ZINC000003321951 33/91/05/570339105 ZDNYHFYIFRDMDU-UHFFFAOYSA-N -1 378.344 GE 2.346 0 Anodyne ref GEAARM COC(=O)c1c(N)n(-c2ccc(O)c(C(=O)[O-])c2)c2nc3ccccc3nc12 Cc1ccc(S(=O)(=O)NCC(=O)Nc2c(C)cccc2C)cc1C(=O)O ZINC000003456818 34/71/88/570347188 RSDZBFQELSNDCX-UHFFFAOYSA-N -1 376.434 GE 2.227 0 Anodyne ref GEAARM Cc1ccc(S(=O)(=O)NCC(=O)Nc2c(C)cccc2C)cc1C(=O)[O-] Nc1c(I)cc(C(=O)O)cc1I ZINC000003860167 51/14/62/531511462 WXTVPMWCUMEVSZ-UHFFFAOYSA-N -1 388.93 GE 2.176 0 Anodyne ref GEAARM Nc1c(I)cc(C(=O)[O-])cc1I COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1 ZINC000004202423 50/90/09/206509009 FUMOVDZJNXKHJM-HNNXBMFYSA-N 0 378.425 GE 2.417 0 Anodyne ref GEAARN COC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1 COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1 ZINC000004202424 36/30/63/570363063 FUMOVDZJNXKHJM-OAHLLOKOSA-N 0 378.425 GE 2.417 0 Anodyne ref GEAARN COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1 CC(C)(C)OC(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)O)CC1 ZINC000004301905 36/68/86/570366886 FKCVTDVCCAOPGT-MRXNPFEDSA-N -1 376.453 GE 2.446 0 Anodyne ref GEAARM CC(C)(C)OC(=O)N1CCC(C(=O)N[C@H](Cc2ccccc2)C(=O)[O-])CC1 O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(Cl)c(O)c2c(O)c1Cl ZINC000004499555 51/66/30/531516630 MUVMOZAAOKBDPR-UHFFFAOYSA-N -2 389.19 GE 2.051 2 Anodyne low GEAALL O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(Cl)c(O)c2c(O)c1Cl O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(Cl)c(O)c2c(O)c1Cl ZINC000004499555 51/66/19/531516619 MUVMOZAAOKBDPR-UHFFFAOYSA-N -3 389.19 GE 2.051 1 Anodyne mid GEAAML O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(Cl)c(O)c2c([O-])c1Cl O=S(=O)(O)c1cc2cc(S(=O)(=O)O)c(Cl)c(O)c2c(O)c1Cl ZINC000004499555 51/66/04/531516604 MUVMOZAAOKBDPR-UHFFFAOYSA-N -4 389.19 GE 2.051 0 Anodyne ref GEAARL O=S(=O)([O-])c1cc2cc(S(=O)(=O)[O-])c(Cl)c([O-])c2c([O-])c1Cl COc1ccc([C@@H](CC(=O)O)NS(=O)(=O)c2cccc3nsnc23)cc1 ZINC000004576916 49/97/83/209499783 CQUOBFDRHQJEHM-CYBMUJFWSA-N -1 393.446 GE 2.194 0 Anodyne ref GEAARM COc1ccc([C@@H](CC(=O)[O-])NS(=O)(=O)c2cccc3nsnc23)cc1 COc1ccc([C@H](CC(=O)O)NS(=O)(=O)c2cccc3nsnc23)cc1 ZINC000004576918 05/42/20/204054220 CQUOBFDRHQJEHM-ZDUSSCGKSA-N -1 393.446 GE 2.194 0 Anodyne ref GEAARM COc1ccc([C@H](CC(=O)[O-])NS(=O)(=O)c2cccc3nsnc23)cc1 COc1ccc(N2CCN(c3nc4ccc(C)cn4c(=O)c3C=O)CC2)cc1 ZINC000004856107 41/26/91/570412691 CJUOJWOTOIMYME-UHFFFAOYSA-N 0 378.432 GE 2.151 0 Clean ref GECARN COc1ccc(N2CCN(c3nc4ccc(C)cn4c(=O)c3C=O)CC2)cc1 COc1ccccc1N1CCN(c2nc3ccc(C)cn3c(=O)c2C=O)CC1 ZINC000004856593 77/70/53/220777053 HCZKFUICEPUIEE-UHFFFAOYSA-N 0 378.432 GE 2.151 0 Anodyne ref GEAARN COc1ccccc1N1CCN(c2nc3ccc(C)cn3c(=O)c2C=O)CC1 CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 ZINC000004891352 78/50/71/220785071 GFSVGOLLRWXIMY-UHFFFAOYSA-N -1 395.433 GE 2.382 0 Anodyne ref GEAARM CCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(OC)c(OC)c2)cc1 CCOc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000005845104 65/53/68/535655368 OWEQWFYVHJAGCR-LLVKDONJSA-N -1 389.427 GE 2.371 3 Anodyne high GEAAHM CCOc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12 CCOc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000005845104 65/53/63/535655363 OWEQWFYVHJAGCR-LLVKDONJSA-N 0 389.427 GE 2.371 0 Anodyne ref GEAARN CCOc1c(N2CC[NH2+][C@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12 CCOc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000005845109 65/52/38/535655238 OWEQWFYVHJAGCR-NSHDSACASA-N -1 389.427 GE 2.371 3 Anodyne high GEAAHM CCOc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12 CCOc1c(N2CCN[C@@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 ZINC000005845109 65/52/26/535655226 OWEQWFYVHJAGCR-NSHDSACASA-N 0 389.427 GE 2.371 0 Anodyne ref GEAARN CCOc1c(N2CC[NH2+][C@@H](C)C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c12 O=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000006496293 48/18/78/570481878 JTQVSGLQXKBHFJ-UHFFFAOYSA-N 0 397.456 GE 2.373 0 Anodyne ref GEAARN O=Cc1cn(-c2ccccc2)nc1-c1cccc(S(=O)(=O)N2CCOCC2)c1 CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12 ZINC000006716700 67/12/49/209671249 MAUCONCHVWBMHK-UHFFFAOYSA-N 0 397.431 GE 2.422 3 Mild high GEEAHN CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12 investigational CN(C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12 ZINC000006716700 67/12/44/209671244 MAUCONCHVWBMHK-UHFFFAOYSA-N 1 397.431 GE 2.422 0 Mild ref GEEARO C[NH+](C)Cc1c(C(=O)NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12 investigational O=C(O)[C@H]1CCCN(Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1 ZINC000006740873 49/16/34/570491634 LOIBWHFIFZCKDA-AWEZNQCLSA-N -1 380.404 GE 2.422 3 Anodyne high GEAAHM O=C([O-])[C@H]1CCCN(Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1 O=C(O)[C@H]1CCCN(Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1 ZINC000006740873 49/16/30/570491630 LOIBWHFIFZCKDA-AWEZNQCLSA-N 0 380.404 GE 2.422 1 Anodyne mid GEAAMN O=C([O-])[C@H]1CCC[N@@H+](Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1 O=C(O)[C@H]1CCCN(Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1 ZINC000006740873 49/16/28/570491628 LOIBWHFIFZCKDA-AWEZNQCLSA-N 0 380.404 GE 2.422 0 Anodyne ref GEAARN O=C([O-])[C@H]1CCC[N@H+](Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1 O=C(O)[C@@H]1CCCN(Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1 ZINC000006740874 49/15/48/570491548 LOIBWHFIFZCKDA-CQSZACIVSA-N -1 380.404 GE 2.422 3 Anodyne high GEAAHM O=C([O-])[C@@H]1CCCN(Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1 O=C(O)[C@@H]1CCCN(Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1 ZINC000006740874 49/15/43/570491543 LOIBWHFIFZCKDA-CQSZACIVSA-N 0 380.404 GE 2.422 1 Anodyne mid GEAAMN O=C([O-])[C@@H]1CCC[N@@H+](Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1 O=C(O)[C@@H]1CCCN(Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1 ZINC000006740874 49/15/40/570491540 LOIBWHFIFZCKDA-CQSZACIVSA-N 0 380.404 GE 2.422 0 Anodyne ref GEAARN O=C([O-])[C@@H]1CCC[N@H+](Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)C1 CCOc1cc(C(=S)N2CCOCC2)cc(I)c1O ZINC000006958940 53/43/14/531534314 BESNUJQDCAICHW-UHFFFAOYSA-N -1 393.246 GE 2.403 3 Anodyne high GEAAHM CCOc1cc(C(=S)N2CCOCC2)cc(I)c1[O-] CCOc1cc(C(=S)N2CCOCC2)cc(I)c1O ZINC000006958940 53/42/98/531534298 BESNUJQDCAICHW-UHFFFAOYSA-N 0 393.246 GE 2.403 0 Anodyne ref GEAARN CCOc1cc(C(=S)N2CCOCC2)cc(I)c1O CC[C@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)O ZINC000008481103 53/29/54/570532954 VVJUDWGQQYSPJH-YOEHRIQHSA-N -1 396.509 GE 2.011 0 Anodyne ref GEAARM CC[C@H](C)[C@H](NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1)C(=O)[O-] CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2[nH]cc(C(=O)O)c(=O)c2c1 ZINC000008584656 28/02/49/204280249 PVBUMDGFEPZTCQ-UHFFFAOYSA-N -1 376.365 GE 2.191 0 Anodyne ref GEAARM CN(c1ccc(F)cc1)S(=O)(=O)c1ccc2ncc(C(=O)[O-])c(O)c2c1 COc1cc2c(cc1OC)CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)O)CC2 ZINC000008764543 80/03/64/209800364 SOLWKSBHLWJHQC-KRWDZBQOSA-N -1 384.432 GE 2.467 0 Anodyne ref GEAARM COc1cc2c(cc1OC)CN(C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])CC2 CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O ZINC000011692334 58/01/56/570580156 HSQQYSDKJAJVKL-DYVFJYSZSA-N -1 386.452 GE 2.135 0 Anodyne ref GEAARM CC[C@@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)[O-] CC[C@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)O ZINC000011692335 35/15/62/204351562 HSQQYSDKJAJVKL-GUYCJALGSA-N -1 386.452 GE 2.135 0 Anodyne ref GEAARM CC[C@H](C)[C@H](NC(=O)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1)C(=O)[O-] COC(=O)CCCCCN1C(=O)[C@@H]2Cc3cc(OC)c(OC)cc3CN2C1=O ZINC000011766959 12/43/76/221124376 QSUJYMDOZYILTH-HNNXBMFYSA-N 0 390.436 GE 2.126 0 Anodyne ref GEAARN COC(=O)CCCCCN1C(=O)[C@@H]2Cc3cc(OC)c(OC)cc3CN2C1=O O=C(O)C1CCN(Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)CC1 ZINC000012356979 64/57/29/570645729 UWLWIBOFGVSEOV-UHFFFAOYSA-N -1 380.404 GE 2.422 3 Anodyne high GEAAHM O=C([O-])C1CCN(Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)CC1 O=C(O)C1CCN(Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)CC1 ZINC000012356979 64/57/19/570645719 UWLWIBOFGVSEOV-UHFFFAOYSA-N 0 380.404 GE 2.422 0 Anodyne ref GEAARN O=C([O-])C1CC[NH+](Cc2c(-c3ccc4c(c3)OCO4)nc3ncccn23)CC1 CCS(=O)(=O)N1CCC[C@@H](c2nnc(S)n2Cc2ccc(C)cc2)C1 ZINC000013322649 55/96/65/531559665 REGKRSWCOFFKTC-OAHLLOKOSA-N 0 380.539 GE 2.453 0 Anodyne ref GEAARN CCS(=O)(=O)N1CCC[C@@H](C2N=NC(=S)N2Cc2ccc(C)cc2)C1 CCS(=O)(=O)N1CCC[C@H](c2nnc(S)n2Cc2ccc(C)cc2)C1 ZINC000013322651 05/68/98/210056898 REGKRSWCOFFKTC-HNNXBMFYSA-N 0 380.539 GE 2.453 0 Anodyne ref GEAARN CCS(=O)(=O)N1CCC[C@H](C2N=NC(=S)N2Cc2ccc(C)cc2)C1 CCS(=O)(=O)N1CCC[C@@H](c2nnc(S)n2Cc2ccc(F)cc2)C1 ZINC000013322727 55/94/33/531559433 QIBMXCIRRPJFMR-CYBMUJFWSA-N 0 384.502 GE 2.283 0 Anodyne ref GEAARN CCS(=O)(=O)N1CCC[C@@H](C2N=NC(=S)N2Cc2ccc(F)cc2)C1 CCS(=O)(=O)N1CCC[C@H](c2nnc(S)n2Cc2ccc(F)cc2)C1 ZINC000013322729 56/08/72/531560872 QIBMXCIRRPJFMR-ZDUSSCGKSA-N 0 384.502 GE 2.283 0 Anodyne ref GEAARN CCS(=O)(=O)N1CCC[C@H](C2N=NC(=S)N2Cc2ccc(F)cc2)C1 COc1cc2c(cc1OC)[C@H](CC(=O)O)N(S(=O)(=O)c1ccccc1)CC2 ZINC000013360686 75/40/22/570754022 ZLBHNYGFKVRKOW-INIZCTEOSA-N -1 391.445 GE 2.467 0 Anodyne ref GEAARM COc1cc2c(cc1OC)[C@H](CC(=O)[O-])N(S(=O)(=O)c1ccccc1)CC2 COc1cc2c(cc1OC)[C@@H](CC(=O)O)N(S(=O)(=O)c1ccccc1)CC2 ZINC000013360689 75/40/13/570754013 ZLBHNYGFKVRKOW-MRXNPFEDSA-N -1 391.445 GE 2.467 0 Anodyne ref GEAARM COc1cc2c(cc1OC)[C@@H](CC(=O)[O-])N(S(=O)(=O)c1ccccc1)CC2 C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO ZINC000013520176 23/47/71/209234771 ZCAYUOKEIPMTMF-PPUNREKOSA-N 0 376.493 GE 2.028 0 Mild ref GEEARN C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO O=[N+]([O-])c1ccc(N2CCN(C[C@@H](O)COc3ccc(F)cc3)CC2)cc1 ZINC000015265908 87/78/46/570877846 PCBSLIUPMROMMK-GOSISDBHSA-N 1 375.4 GE 2.296 1 Bother mid GEBAMO O=[N+]([O-])c1ccc(N2CC[NH+](C[C@@H](O)COc3ccc(F)cc3)CC2)cc1 O=[N+]([O-])c1ccc(N2CCN(C[C@@H](O)COc3ccc(F)cc3)CC2)cc1 ZINC000015265908 87/78/41/570877841 PCBSLIUPMROMMK-GOSISDBHSA-N 0 375.4 GE 2.296 0 Bother ref GEBARN O=[N+]([O-])c1ccc(N2CCN(C[C@@H](O)COc3ccc(F)cc3)CC2)cc1 O=[N+]([O-])c1ccc(N2CCN(C[C@H](O)COc3ccc(F)cc3)CC2)cc1 ZINC000015265910 87/77/20/570877720 PCBSLIUPMROMMK-SFHVURJKSA-N 1 375.4 GE 2.296 1 Bother mid GEBAMO O=[N+]([O-])c1ccc(N2CC[NH+](C[C@H](O)COc3ccc(F)cc3)CC2)cc1 O=[N+]([O-])c1ccc(N2CCN(C[C@H](O)COc3ccc(F)cc3)CC2)cc1 ZINC000015265910 87/77/14/570877714 PCBSLIUPMROMMK-SFHVURJKSA-N 0 375.4 GE 2.296 0 Bother ref GEBARN O=[N+]([O-])c1ccc(N2CCN(C[C@H](O)COc3ccc(F)cc3)CC2)cc1 Cc1oc(-c2ccc(C(=O)O)cc2)nc1CN1CCN(c2ncccn2)CC1 ZINC000015774903 90/39/26/570903926 QQZHMNDZQJEYLX-UHFFFAOYSA-N 0 379.42 GE 2.46 2 Anodyne low GEAALN Cc1oc(-c2ccc(C(=O)[O-])cc2)nc1C[NH+]1CCN(c2ncccn2)CC1 Cc1oc(-c2ccc(C(=O)O)cc2)nc1CN1CCN(c2ncccn2)CC1 ZINC000015774903 90/39/20/570903920 QQZHMNDZQJEYLX-UHFFFAOYSA-N -1 379.42 GE 2.46 0 Anodyne ref GEAARM Cc1oc(-c2ccc(C(=O)[O-])cc2)nc1CN1CCN(c2ncccn2)CC1 O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl ZINC000016052857 56/93/81/531569381 OVPNQJVDAFNBDN-UHFFFAOYSA-N 1 382.251 GE 2.451 1 Anodyne mid GEAAMO O=C(NC1CC[NH2+]CC1)c1[nH]ncc1NC(=O)c1c(Cl)cccc1Cl in-man O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl ZINC000016052857 56/93/58/531569358 OVPNQJVDAFNBDN-UHFFFAOYSA-N 1 382.251 GE 2.451 0 Anodyne ref GEAARO O=C(NC1CC[NH2+]CC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl in-man COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3C=O)CC2)cc1 ZINC000016806124 10/00/92/212100092 APRQKFJFDTVSJN-UHFFFAOYSA-N 0 378.432 GE 2.151 0 Clean ref GECARN COc1ccc(N2CCN(c3nc4c(C)cccn4c(=O)c3C=O)CC2)cc1 Cc1cc(S(C)(=O)=O)c(Br)cc1N1CCC[C@@H](C(=O)O)C1 ZINC000019735971 57/62/62/531576262 QDVUIDMVPCVVGN-SNVBAGLBSA-N -1 376.272 GE 2.462 0 Anodyne ref GEAARM Cc1cc(S(C)(=O)=O)c(Br)cc1N1CCC[C@@H](C(=O)[O-])C1 Cc1cc(S(C)(=O)=O)c(Br)cc1N1CCC[C@H](C(=O)O)C1 ZINC000019735972 58/09/94/531580994 QDVUIDMVPCVVGN-JTQLQIEISA-N -1 376.272 GE 2.462 0 Anodyne ref GEAARM Cc1cc(S(C)(=O)=O)c(Br)cc1N1CCC[C@H](C(=O)[O-])C1 COc1ccc2nc([S@@](=O)Cc3ncc(C(=O)O)c(OC)c3C)[nH]c2c1 ZINC000031416466 50/46/13/570504613 QRGFNZYFRUUYBG-AREMUKBSSA-N -1 375.406 GE 2.29 1 Anodyne mid GEAAMM COc1ccc2nc([S@@](=O)Cc3ncc(C(=O)[O-])c(OC)c3C)[nH]c2c1 in-vitro COc1ccc2nc([S@@](=O)Cc3ncc(C(=O)O)c(OC)c3C)[nH]c2c1 ZINC000031416466 50/46/09/570504609 QRGFNZYFRUUYBG-AREMUKBSSA-N -1 375.406 GE 2.29 0 Anodyne ref GEAARM COc1ccc2[nH]c([S@@](=O)Cc3ncc(C(=O)[O-])c(OC)c3C)nc2c1 in-vitro COc1ccc2nc([S@](=O)Cc3ncc(C(=O)O)c(OC)c3C)[nH]c2c1 ZINC000031416469 50/43/57/570504357 QRGFNZYFRUUYBG-SANMLTNESA-N -1 375.406 GE 2.29 1 Anodyne mid GEAAMM COc1ccc2nc([S@](=O)Cc3ncc(C(=O)[O-])c(OC)c3C)[nH]c2c1 in-vitro COc1ccc2nc([S@](=O)Cc3ncc(C(=O)O)c(OC)c3C)[nH]c2c1 ZINC000031416469 50/43/52/570504352 QRGFNZYFRUUYBG-SANMLTNESA-N -1 375.406 GE 2.29 0 Anodyne ref GEAARM COc1ccc2[nH]c([S@](=O)Cc3ncc(C(=O)[O-])c(OC)c3C)nc2c1 in-vitro CCOC(=O)Cn1nc(C)c2nn(-c3ccccc3)c(-n3cccc3)c2c1=O ZINC000032917027 92/98/21/204929821 OPTKSTSQRPBYEC-UHFFFAOYSA-N 0 377.404 GE 2.244 0 Anodyne ref GEAARN CCOC(=O)Cn1nc(C)c2nn(-c3ccccc3)c(-n3cccc3)c2c1=O CC(C)C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1)C(=O)O ZINC000032917512 51/54/33/570515433 QQAFKYRYRSBLNR-MRXNPFEDSA-N -1 394.493 GE 2.153 0 Anodyne ref GEAARM CC(C)C[C@@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1)C(=O)[O-] CC(C)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1)C(=O)O ZINC000032917513 75/04/40/221750440 QQAFKYRYRSBLNR-INIZCTEOSA-N -1 394.493 GE 2.153 0 Anodyne ref GEAARM CC(C)C[C@H](NS(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CCC1)C(=O)[O-] CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCC3CCC(C(=O)O)CC3)ccc21 ZINC000032917574 75/05/14/221750514 KLUHDFUMFBAAAY-UHFFFAOYSA-N -1 394.493 GE 2.11 0 Anodyne ref GEAARM CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCC3CCC(C(=O)[O-])CC3)ccc21 CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCc3ccc(C(=O)O)cc3)ccc21 ZINC000032917586 51/53/70/570515370 AFTHYRWMHRYHGP-UHFFFAOYSA-N -1 388.445 GE 2.117 0 Anodyne ref GEAARM CN1C(=O)C(C)(C)c2cc(S(=O)(=O)NCc3ccc(C(=O)[O-])cc3)ccc21 O=C1CCCc2cc(S(=O)(=O)NCC3CCC(C(=O)O)CC3)ccc2N1 ZINC000032917853 51/59/24/570515924 CXOLUYLFNBAJSR-UHFFFAOYSA-N -1 380.466 GE 2.131 0 Anodyne ref GEAARM O=C1CCCc2cc(S(=O)(=O)NCC3CCC(C(=O)[O-])CC3)ccc2N1 CCc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)no1 ZINC000032918019 51/59/38/570515938 XTMZNGZNXQCLCK-UHFFFAOYSA-N -1 379.438 GE 2.093 0 Anodyne ref GEAARM CCc1nc(-c2ccc(C)c(S(=O)(=O)N3CCC(C(=O)[O-])CC3)c2)no1 O=C(O)[C@@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1 ZINC000032918037 51/59/34/570515934 ZGJVVISTTLQLOZ-OAHLLOKOSA-N -1 389.477 GE 2.32 0 Anodyne ref GEAARM O=C([O-])[C@@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1 O=C(O)[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1 ZINC000032918038 51/57/89/570515789 ZGJVVISTTLQLOZ-HNNXBMFYSA-N -1 389.477 GE 2.32 0 Anodyne ref GEAARM O=C([O-])[C@H]1CCCN(c2ccc3cc(S(=O)(=O)N4CCCC4)ccc3n2)C1 Cc1nc(-c2ccc(Cl)c(S(=O)(=O)N3CCC(C(=O)O)CC3)c2)no1 ZINC000032918094 65/76/40/531657640 JZOKYNITYQJVMK-UHFFFAOYSA-N -1 385.829 GE 2.184 0 Anodyne ref GEAARM Cc1nc(-c2ccc(Cl)c(S(=O)(=O)N3CCC(C(=O)[O-])CC3)c2)no1 CCc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)O)CC3)c(C)s2)no1 ZINC000032918167 51/57/70/570515770 JZPYWPXLUGNKMA-UHFFFAOYSA-N -1 385.467 GE 2.154 0 Anodyne ref GEAARM CCc1nc(-c2cc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)c(C)s2)no1 CCc1nc(-c2cc(S(=O)(=O)N3CCC[C@@H](C(=O)O)C3)c(C)s2)no1 ZINC000032918168 51/57/79/570515779 GRUQHIZDKRCTKO-SNVBAGLBSA-N -1 385.467 GE 2.154 0 Anodyne ref GEAARM CCc1nc(-c2cc(S(=O)(=O)N3CCC[C@@H](C(=O)[O-])C3)c(C)s2)no1 CCc1nc(-c2cc(S(=O)(=O)N3CCC[C@H](C(=O)O)C3)c(C)s2)no1 ZINC000032918169 51/57/60/570515760 GRUQHIZDKRCTKO-JTQLQIEISA-N -1 385.467 GE 2.154 0 Anodyne ref GEAARM CCc1nc(-c2cc(S(=O)(=O)N3CCC[C@H](C(=O)[O-])C3)c(C)s2)no1 Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCC(C(=O)O)CC1 ZINC000032918202 51/58/69/570515869 GMTRIRDVCAOFGN-UHFFFAOYSA-N -1 397.478 GE 2.469 0 Anodyne ref GEAARM Cc1sc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCC(C(=O)[O-])CC1 CC1CCN(S(=O)(=O)c2ccc(-c3noc(CCC(=O)O)n3)cc2)CC1 ZINC000032918223 51/59/48/570515948 BNKLEXWTJMBNOQ-UHFFFAOYSA-N -1 379.438 GE 2.174 0 Anodyne ref GEAARM CC1CCN(S(=O)(=O)c2ccc(-c3noc(CCC(=O)[O-])n3)cc2)CC1 Cc1ccc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCC(C(=O)O)CC1 ZINC000032918270 51/57/43/570515743 ZZSXKJOCSUUNDJ-UHFFFAOYSA-N -1 391.449 GE 2.408 0 Anodyne ref GEAARM Cc1ccc(-c2noc(C3CC3)n2)cc1S(=O)(=O)N1CCC(C(=O)[O-])CC1 Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC[C@@H]1C(=O)O ZINC000032918290 51/58/42/570515842 YHYZLCSRANXJBB-SNVBAGLBSA-N -1 385.467 GE 2.468 0 Anodyne ref GEAARM Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC[C@@H]1C(=O)[O-] Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC[C@H]1C(=O)O ZINC000032918291 51/58/85/570515885 YHYZLCSRANXJBB-JTQLQIEISA-N -1 385.467 GE 2.468 0 Anodyne ref GEAARM Cc1sc(-c2noc(C(C)C)n2)cc1S(=O)(=O)N1CCC[C@H]1C(=O)[O-] CC(C)n1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)O)CC3)ccc21 ZINC000032918374 51/57/81/570515781 PNSZSNCITILASC-UHFFFAOYSA-N -1 384.479 GE 2.129 0 Anodyne ref GEAARM CC(C)n1c(=O)sc2cc(S(=O)(=O)N3CCC(C(=O)[O-])CC3)ccc21 CC(C)n1c(=O)oc2cc(S(=O)(=O)N3CCC(CC(=O)O)CC3)ccc21 ZINC000032918376 51/58/00/570515800 XSVKNHGRXOKWAG-UHFFFAOYSA-N -1 382.438 GE 2.051 0 Anodyne ref GEAARM CC(C)n1c(=O)oc2cc(S(=O)(=O)N3CCC(CC(=O)[O-])CC3)ccc21 CC(C)(C)OC(=O)N1CCC(C#N)(N2CCN(C(=O)c3ccco3)CC2)CC1 ZINC000032918884 79/96/20/518799620 XSNALNYQCRVKEK-UHFFFAOYSA-N 0 388.468 GE 2.331 0 Mild ref GEEARN CC(C)(C)OC(=O)N1CCC(C#N)(N2CCN(C(=O)c3ccco3)CC2)CC1 Cn1nc(C(=O)N2CCCCC2)c2c1CCN(Cc1ccc(C(=O)O)cc1)C2 ZINC000032919088 51/63/45/570516345 NGBKFVGYXMDZGZ-UHFFFAOYSA-N 0 382.464 GE 2.303 1 Anodyne mid GEAAMN Cn1nc(C(=O)N2CCCCC2)c2c1CC[N@@H+](Cc1ccc(C(=O)[O-])cc1)C2 Cn1nc(C(=O)N2CCCCC2)c2c1CCN(Cc1ccc(C(=O)O)cc1)C2 ZINC000032919088 51/63/43/570516343 NGBKFVGYXMDZGZ-UHFFFAOYSA-N 0 382.464 GE 2.303 1 Anodyne mid GEAAMN Cn1nc(C(=O)N2CCCCC2)c2c1CC[N@H+](Cc1ccc(C(=O)[O-])cc1)C2 Cn1nc(C(=O)N2CCCCC2)c2c1CCN(Cc1ccc(C(=O)O)cc1)C2 ZINC000032919088 51/63/39/570516339 NGBKFVGYXMDZGZ-UHFFFAOYSA-N -1 382.464 GE 2.303 0 Anodyne ref GEAARM Cn1nc(C(=O)N2CCCCC2)c2c1CCN(Cc1ccc(C(=O)[O-])cc1)C2 COC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c(OC)c2)CN1C(=O)OC(C)(C)C ZINC000032919522 51/61/11/570516111 AMOVMBDTQULZSJ-GJZGRUSLSA-N 0 394.468 GE 2.344 1 Anodyne mid GEAAMN COC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c(OC)c2)CN1C(=O)OC(C)(C)C COC(=O)[C@@H]1C[C@H](NCc2ccc(OC)c(OC)c2)CN1C(=O)OC(C)(C)C ZINC000032919522 51/61/08/570516108 AMOVMBDTQULZSJ-GJZGRUSLSA-N 1 394.468 GE 2.344 0 Anodyne ref GEAARO COC(=O)[C@@H]1C[C@H]([NH2+]Cc2ccc(OC)c(OC)c2)CN1C(=O)OC(C)(C)C COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)O)cc3)S2(=O)=O)cc1 ZINC000032920053 51/61/90/570516190 MOOJLMPFTZZYHX-UHFFFAOYSA-N -1 387.413 GE 2.497 0 Anodyne ref GEAARM COc1ccc(C2=C(C)C(=O)N(Cc3ccc(C(=O)[O-])cc3)S2(=O)=O)cc1 C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000033830335 11/06/57/212110657 MUVGVMUWMAGNSY-KAXDATADSA-N 1 382.46 GE 2.476 1 Mild mid GEEAMO C=C[C@H]1C[N@@H+]2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC in-vitro biogenic C=C[C@H]1CN2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC ZINC000033830335 11/06/52/212110652 MUVGVMUWMAGNSY-KAXDATADSA-N 1 382.46 GE 2.476 0 Mild ref GEEARO C=C[C@H]1C[N@H+]2CC[C@]3(C(=O)Nc4ccccc43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC in-vitro biogenic Cc1ccc(S(=O)(=O)O[C@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 ZINC000034434987 62/57/11/525625711 YLPLVVAXXZWTIR-INIZCTEOSA-N 0 395.502 GE 2.472 0 Mild ref GEEARN Cc1ccc(S(=O)(=O)O[C@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1 in-vitro