C[C@H](c1ncncc1F)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000000000842 54/02/35/462540235 BCEHBSKCWLPMDN-HWPZZCPQSA-N 0 349.316 EE 2.177 0 Anodyne ref EEAARN C[C@H](c1ncncc1F)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F in-vitro C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000000014864 16/16/87/287161687 BCEHBSKCWLPMDN-MGPLVRAMSA-N 0 349.316 EE 2.177 0 Anodyne ref EEAARN C[C@@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F fda C[C@H](C(=O)O)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O ZINC000000061031 21/63/92/298216392 ZUUCKMPPNWUMBR-UZOJMCRLSA-N -1 347.37 EE 2.352 0 Anodyne ref EEAARM C[C@H](C(=O)[O-])N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O COC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O ZINC000000064050 54/06/36/462540636 YHDFKDJCUDNMPI-UHFFFAOYSA-N 0 335.381 EE 2.418 0 Anodyne ref EEAARN COC(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O CCOc1cc(C=O)cc(I)c1OC(C)=O ZINC000000107846 54/22/78/462542278 WRPNUIGPWCZDKV-UHFFFAOYSA-N 0 334.109 EE 2.428 0 Anodyne ref EEAARN CCOc1cc(C=O)cc(I)c1OC(C)=O CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12 ZINC000000135467 54/37/73/462543773 ICTZCAHDGHPRQR-GOSISDBHSA-N -2 344.319 EE 2.127 3 Mild high EEEAHL CC(=O)C1=C([O-])[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c([O-])c12 CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12 ZINC000000135467 54/37/70/462543770 ICTZCAHDGHPRQR-GOSISDBHSA-N -2 344.319 EE 2.127 3 Mild high EEEAHL CC(=O)C1=C([O-])C=C2Oc3c(C(C)=O)c(O)c(C)c([O-])c3[C@]2(C)C1=O CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12 ZINC000000135467 54/37/66/462543766 ICTZCAHDGHPRQR-GOSISDBHSA-N -2 344.319 EE 2.127 3 Mild high EEEAHL CC(=O)c1c(O)c(C)c([O-])c2c1OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]12C CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12 ZINC000000135467 54/37/63/462543763 ICTZCAHDGHPRQR-GOSISDBHSA-N -1 344.319 EE 2.127 2 Mild low EEEALM CC(=O)C1=C([O-])C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@]2(C)C1=O CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12 ZINC000000135467 54/37/62/462543762 ICTZCAHDGHPRQR-GOSISDBHSA-N -1 344.319 EE 2.127 2 Mild low EEEALM CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(=C(C)[O-])C(=O)[C@]12C CC(=O)C1=C(O)[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12 ZINC000000135467 54/37/57/462543757 ICTZCAHDGHPRQR-GOSISDBHSA-N -1 344.319 EE 2.127 2 Mild low EEEALM CC(=O)C1=C([O-])[C@]2(C)C(=CC1=O)Oc1c(C(C)=O)c(O)c(C)c(O)c12 COc1ccc(-c2csc3ncn(CC(=O)O)c(=O)c23)cc1OC ZINC000000148665 45/18/92/209451892 KYZYRQGMIPYOAS-UHFFFAOYSA-N -1 346.364 EE 2.227 0 Anodyne ref EEAARM COc1ccc(-c2csc3ncn(CC(=O)[O-])c(=O)c23)cc1OC O=C(O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000000166164 54/57/88/462545788 JEDDEMYHWQZSLN-CQSZACIVSA-N -1 339.8 EE 2.314 0 Anodyne ref EEAARM O=C([O-])[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 COc1ccc(N2C(=O)C[C@H](NCc3ccc(F)cc3)C2=O)cc1 ZINC000000181326 54/51/02/462545102 RTEBIUREGBSOSG-INIZCTEOSA-N 0 328.343 EE 2.256 1 Anodyne mid EEAAMN COc1ccc(N2C(=O)C[C@H](NCc3ccc(F)cc3)C2=O)cc1 COc1ccc(N2C(=O)C[C@H](NCc3ccc(F)cc3)C2=O)cc1 ZINC000000181326 54/50/92/462545092 RTEBIUREGBSOSG-INIZCTEOSA-N 1 328.343 EE 2.256 0 Anodyne ref EEAARO COc1ccc(N2C(=O)C[C@H]([NH2+]Cc3ccc(F)cc3)C2=O)cc1 CCOC(=O)C1=C(C)NC(=S)N[C@H]1c1cccc(OC)c1OC ZINC000000187061 54/70/38/462547038 DLDPBXIZXNKUIK-ZDUSSCGKSA-N 0 336.413 EE 2.06 0 Anodyne ref EEAARN CCOC(=O)C1C(C)=NC(=S)N[C@H]1c1cccc(OC)c1OC CCOC(=O)C1=C(C)NC(=S)N[C@@H]1c1cccc(OC)c1OC ZINC000000187063 47/14/42/209471442 DLDPBXIZXNKUIK-CYBMUJFWSA-N 0 336.413 EE 2.06 0 Anodyne ref EEAARN CCOC(=O)C1C(C)=NC(=S)N[C@@H]1c1cccc(OC)c1OC CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccccc2)cc1 ZINC000000191860 54/68/69/462546869 JBBVFBPORWBYEL-UHFFFAOYSA-N 0 349.408 EE 2.454 0 Anodyne ref EEAARN CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccccc2)cc1 Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)O)cc12 ZINC000000211640 54/87/95/462548795 XAHXLRUIRPTHNW-UHFFFAOYSA-N 0 343.383 EE 2.183 2 Anodyne low EEAALN Cc1cc(N2CCOCC2)[nH+]c2ccc(NC(=O)CCC(=O)[O-])cc12 Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)O)cc12 ZINC000000211640 54/87/90/462548790 XAHXLRUIRPTHNW-UHFFFAOYSA-N -1 343.383 EE 2.183 0 Anodyne ref EEAARM Cc1cc(N2CCOCC2)nc2ccc(NC(=O)CCC(=O)[O-])cc12 O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)O)cc1 ZINC000000224237 54/98/81/462549881 XEIISVMKTICAOW-UHFFFAOYSA-N -1 339.394 EE 2.249 0 Anodyne ref EEAARM O=C(CCS(=O)(=O)c1cccs1)Nc1ccc(C(=O)[O-])cc1 CC(=O)N1[C@H](C(=O)O)CS[C@@H]1c1ccc(Br)cc1 ZINC000000226163 07/53/35/278075335 RQHDIPZZSXATDR-WDEREUQCSA-N -1 330.203 EE 2.496 0 Anodyne ref EEAARM CC(=O)N1[C@H](C(=O)[O-])CS[C@@H]1c1ccc(Br)cc1 O=C(O)[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1 ZINC000000253114 50/49/05/209504905 VAHNPPHUNSPFKI-INIZCTEOSA-N -1 344.392 EE 2.142 0 Anodyne ref EEAARM O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccccc1 COC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 ZINC000000310373 55/36/10/462553610 KRHOARWLRJRQBC-UHFFFAOYSA-N 0 335.381 EE 2.064 0 Anodyne ref EEAARN COC(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccccc1 CCOc1ccc(S(=O)(=O)N(CC(=O)OC)c2ccccc2)cc1 ZINC000000317350 55/45/07/462554507 HFRCYYDKRGQJIM-UHFFFAOYSA-N 0 349.408 EE 2.454 0 Anodyne ref EEAARN CCOc1ccc(S(=O)(=O)N(CC(=O)OC)c2ccccc2)cc1 CCOc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccccc1 ZINC000000318579 53/45/54/209534554 YXFFRLRIPOLUSP-UHFFFAOYSA-N -1 335.381 EE 2.365 0 Anodyne ref EEAARM CCOc1ccccc1N(CC(=O)[O-])S(=O)(=O)c1ccccc1 COC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 ZINC000000320333 46/07/62/201460762 QHNSZDAJMASGBD-UHFFFAOYSA-N 0 349.408 EE 2.372 0 Anodyne ref EEAARN COC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccc(C)cc1 COC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 ZINC000000379914 56/02/47/209560247 MYYDIBOLTSTTKG-UHFFFAOYSA-N 0 349.408 EE 2.372 0 Anodyne ref EEAARN COC(=O)CN(c1cc(C)ccc1OC)S(=O)(=O)c1ccccc1 COC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 ZINC000000379937 55/83/19/462558319 NRMCLYAFAKUPIN-UHFFFAOYSA-N 0 335.381 EE 2.064 0 Anodyne ref EEAARN COC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1ccccc1 CCOc1ccccc1N(CC(=O)OC)S(=O)(=O)c1ccccc1 ZINC000000442844 60/32/11/209603211 JTAYRUOHLBXXJA-UHFFFAOYSA-N 0 349.408 EE 2.454 0 Anodyne ref EEAARN CCOc1ccccc1N(CC(=O)OC)S(=O)(=O)c1ccccc1 COC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 ZINC000000443753 60/27/69/209602769 RPRMQNSGOFPCIC-UHFFFAOYSA-N 0 335.381 EE 2.064 0 Anodyne ref EEAARN COC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1 COC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O ZINC000000582600 57/11/75/462571175 DNQMNNFRCZIJBE-UHFFFAOYSA-N 0 349.408 EE 2.205 0 Anodyne ref EEAARN COC(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O ZINC000001280591 27/76/89/295277689 INYYVPJSBIVGPH-QHRIQVFBSA-N 0 329.396 EE 2.018 3 Mild high EEEAHN COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O in-vitro biogenic COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O ZINC000001280591 27/76/88/295277688 INYYVPJSBIVGPH-QHRIQVFBSA-N 1 329.396 EE 2.018 1 Mild mid EEEAMO COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CC[N@H+]3C)CC1=O in-vitro biogenic COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CCN3C)CC1=O ZINC000001280591 27/76/86/295277686 INYYVPJSBIVGPH-QHRIQVFBSA-N 1 329.396 EE 2.018 0 Mild ref EEEARO COC1=C[C@@H]2[C@@H]3Cc4ccc(OC)c(O)c4[C@]2(CC[N@@H+]3C)CC1=O in-vitro biogenic Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)O)Oc3ccccc32)cc1 ZINC000001432515 58/24/76/462582476 JJRMIGUHWKZLMH-HNNXBMFYSA-N -1 333.365 EE 2.036 0 Anodyne ref EEAARM Cc1ccc(S(=O)(=O)N2C[C@@H](C(=O)[O-])Oc3ccccc32)cc1 Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)O)Oc3ccccc32)cc1 ZINC000001432517 58/21/74/462582174 JJRMIGUHWKZLMH-OAHLLOKOSA-N -1 333.365 EE 2.036 0 Anodyne ref EEAARM Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)[O-])Oc3ccccc32)cc1 COc1cc(C(=O)O)cc(-c2cc(C(=O)O)cc(OC)c2O)c1O ZINC000002038870 81/29/75/209812975 QGCWGSXMGCSFDM-UHFFFAOYSA-N -2 334.28 EE 2.178 0 Anodyne ref EEAARL COc1cc(C(=O)[O-])cc(-c2cc(C(=O)[O-])cc(OC)c2O)c1O in-vitro COc1ccc(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)cc1 ZINC000002907740 60/65/34/462606534 RDECYXOGSNWEML-UHFFFAOYSA-N -1 335.381 EE 2.284 0 Anodyne ref EEAARM COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1 COC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 ZINC000002959312 60/81/35/462608135 CTALVXQMKOBPAE-UHFFFAOYSA-N 0 349.408 EE 2.372 0 Anodyne ref EEAARN COC(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1 COc1cccc(N(CC(=O)O)S(=O)(=O)c2ccc(C)cc2)c1 ZINC000002962367 60/75/36/462607536 ZKKDTTJJKCDQEZ-UHFFFAOYSA-N -1 335.381 EE 2.284 0 Anodyne ref EEAARM COc1cccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(C)cc2)c1 N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1 ZINC000003874467 08/20/45/210082045 MQQNFDZXWVTQEH-UHFFFAOYSA-N 1 347.378 EE 2.248 1 Mild mid EEEAMO N=C(N)Nc1ccc(C(=O)Oc2ccc3cc(C(N)=[NH2+])ccc3c2)cc1 world N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1 ZINC000003874467 08/20/40/210082040 MQQNFDZXWVTQEH-UHFFFAOYSA-N 2 347.378 EE 2.248 0 Mild ref EEEARP NC(=[NH2+])Nc1ccc(C(=O)Oc2ccc3cc(C(N)=[NH2+])ccc3c2)cc1 world O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 ZINC000003883147 08/35/10/210083510 JEDDEMYHWQZSLN-AWEZNQCLSA-N -1 339.8 EE 2.314 0 Anodyne ref EEAARM O=C([O-])[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1 C[C@@H](C(=O)O)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O ZINC000004173863 80/23/49/295802349 ZUUCKMPPNWUMBR-PMTXHSENSA-N -1 347.37 EE 2.352 0 Anodyne ref EEAARM C[C@@H](C(=O)[O-])N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O C[C@@H](C(=O)O)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O ZINC000004173870 62/86/66/462628666 ZUUCKMPPNWUMBR-YBRMTBITSA-N -1 347.37 EE 2.352 0 Anodyne ref EEAARM C[C@@H](C(=O)[O-])N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O C[C@H](C(=O)O)N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O ZINC000004173878 21/65/66/298216566 ZUUCKMPPNWUMBR-WDGQWMHTSA-N -1 347.37 EE 2.352 0 Anodyne ref EEAARM C[C@H](C(=O)[O-])N1C(=O)[C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2C1=O Cc1ccc2c(c1)C(=O)C(=O)N2CC(=O)N1CCc2ccccc2C1 ZINC000004628666 63/56/19/462635619 OUQNIDQGKUMJGK-UHFFFAOYSA-N 0 334.375 EE 2.109 0 Anodyne ref EEAARN Cc1ccc2c(c1)C(=O)C(=O)N2CC(=O)N1CCc2ccccc2C1 CS(=O)(=O)N(CC(=O)O)c1ccc(OCc2ccccc2)cc1 ZINC000004741108 51/37/97/295513797 SMPMJPQUBYAKCV-UHFFFAOYSA-N -1 335.381 EE 2.116 0 Anodyne ref EEAARM CS(=O)(=O)N(CC(=O)[O-])c1ccc(OCc2ccccc2)cc1 Cc1c2c(=O)n(-c3ccccc3)[nH]c2cc(=O)n1Cc1cccnc1 ZINC000004741476 26/64/38/210266438 ISLQXEIRVZXLJA-UHFFFAOYSA-N -1 332.363 EE 2.232 0 Anodyne ref EEAARM Cc1c2c(=O)n(-c3ccccc3)[n-]c2cc(=O)n1Cc1cccnc1 COC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000004839027 29/42/91/210294291 AGKUYGLEXZUULE-ZETCQYMHSA-N 0 326.201 EE 2.321 0 Anodyne ref EEAARN COC(=O)[C@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O COC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O ZINC000004839029 29/48/47/210294847 AGKUYGLEXZUULE-SSDOTTSWSA-N 0 326.201 EE 2.321 0 Anodyne ref EEAARN COC(=O)[C@@H](C)N(c1cc(Cl)ccc1Cl)S(C)(=O)=O COc1ccc(C)cc1N(CC(=O)O)S(=O)(=O)c1ccccc1 ZINC000004977005 34/64/03/210346403 BQHWQTRGKDBLMU-UHFFFAOYSA-N -1 335.381 EE 2.284 0 Anodyne ref EEAARM COc1ccc(C)cc1N(CC(=O)[O-])S(=O)(=O)c1ccccc1 CS(=O)(=O)N(CC(=O)O)c1ccc(Cl)c(C(F)(F)F)c1 ZINC000004996089 35/38/05/210353805 ORODGWNKXHXFLY-UHFFFAOYSA-N -1 331.699 EE 2.209 0 Anodyne ref EEAARM CS(=O)(=O)N(CC(=O)[O-])c1ccc(Cl)c(C(F)(F)F)c1 CCOc1ccc(N(CC(=O)O)S(=O)(=O)c2ccccc2)cc1 ZINC000005010202 35/99/94/210359994 ZOXKYLVSLHBESP-UHFFFAOYSA-N -1 335.381 EE 2.365 0 Anodyne ref EEAARM CCOc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccccc2)cc1 CS(=O)(=O)N(CC(=O)O)c1cc(Cl)c(Cl)cc1Cl ZINC000005028157 36/72/05/210367205 IJIOOZSTDLVUOA-UHFFFAOYSA-N -1 332.592 EE 2.497 0 Anodyne ref EEAARM CS(=O)(=O)N(CC(=O)[O-])c1cc(Cl)c(Cl)cc1Cl COC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O ZINC000005091071 38/78/50/210387850 XOJQZEFHFHDJCT-UHFFFAOYSA-N 0 345.726 EE 2.298 0 Anodyne ref EEAARN COC(=O)CN(c1ccc(Cl)c(C(F)(F)F)c1)S(C)(=O)=O CCOc1ccc(S(=O)(=O)N(CC(=O)O)c2ccccc2)cc1 ZINC000005444578 65/94/00/462659400 IDCPUGOVQXQLLF-UHFFFAOYSA-N -1 335.381 EE 2.365 0 Anodyne ref EEAARM CCOc1ccc(S(=O)(=O)N(CC(=O)[O-])c2ccccc2)cc1 CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCl)cc2)CC1 ZINC000005524048 66/21/16/462662116 GLMJTDUCJTXENE-UHFFFAOYSA-N 0 330.837 EE 2.285 0 Reactive ref EEGARN CC1CCN(S(=O)(=O)c2ccc(NC(=O)CCl)cc2)CC1 CS(=O)(=O)N(CC(=O)O)c1cc(C(F)(F)F)ccc1Cl ZINC000005676540 51/47/25/210514725 MESAEJANDYSCQF-UHFFFAOYSA-N -1 331.699 EE 2.209 0 Anodyne ref EEAARM CS(=O)(=O)N(CC(=O)[O-])c1cc(C(F)(F)F)ccc1Cl N#CCC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCCC2 ZINC000005975901 67/33/68/462673368 FWECHBRSTMTPDY-UHFFFAOYSA-N 0 347.44 EE 2.342 0 Mild ref EEEARN N#CCC(=O)Nc1sc2c(c1C(=O)N1CCOCC1)CCCCC2 COc1ccccc1N(CC(=O)O)S(=O)(=O)c1ccc(C)cc1 ZINC000006479898 68/70/29/462687029 SMXMNTDYRZRWTM-UHFFFAOYSA-N -1 335.381 EE 2.284 0 Anodyne ref EEAARM COc1ccccc1N(CC(=O)[O-])S(=O)(=O)c1ccc(C)cc1 COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(N)c1 ZINC000006703757 69/88/12/462698812 SQULMHFSDCFJTM-UHFFFAOYSA-N 0 339.395 EE 2.018 0 Anodyne ref EEAARN COC(=O)c1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(N)c1 CCN(CC)C(=O)c1sc(NC(=O)CC#N)c(C(=O)OC)c1C ZINC000006783571 70/43/57/462704357 JWBGROIRSOORKO-UHFFFAOYSA-N 0 337.401 EE 2.177 0 Mild ref EEEARN CCN(CC)C(=O)c1sc(NC(=O)CC#N)c(C(=O)OC)c1C N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccco2)CC1 ZINC000006820830 70/70/41/462707041 GZIAVHMQEZPYLG-UHFFFAOYSA-N 0 326.312 EE 2.022 0 Mild ref EEEARN N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2ccco2)CC1 COc1ccc(OC)c(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1 ZINC000008433929 78/31/87/462783187 WKLYWDNMSBCVOR-UHFFFAOYSA-N -1 327.292 EE 2.203 0 Anodyne ref EEAARM COc1ccc(OC)c(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c1 COc1ccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c(OC)c1 ZINC000008473598 78/48/24/462784824 NWRPRCMEFWOWDJ-UHFFFAOYSA-N -1 327.292 EE 2.203 0 Clean ref EECARM COc1ccc(N2C(=O)c3ccc(C(=O)[O-])cc3C2=O)c(OC)c1 CC(C)(C)OC(=O)N1CCN(c2ncc(Br)cn2)CC1 ZINC000008698505 51/99/73/275519973 UKCBGXCNXOKVTF-UHFFFAOYSA-N 0 343.225 EE 2.296 0 Anodyne ref EEAARN CC(C)(C)OC(=O)N1CCN(c2ncc(Br)cn2)CC1 COc1cc(OC)cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c1 ZINC000008701342 79/23/10/462792310 QGQXBKKOPPLRIS-UHFFFAOYSA-N 0 341.411 EE 2.248 0 Clean ref EECARN COc1cc(OC)cc(C(=O)N2CCN(c3ccc(N)cc3)CC2)c1 O=C(O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000008733388 79/29/43/462792943 VYKNVTMKXLMFLJ-UHFFFAOYSA-N -1 332.79 EE 2.224 2 Anodyne low EEAALM O=C([O-])Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 O=C(O)Cc1csc(NS(=O)(=O)c2ccc(Cl)cc2)n1 ZINC000008733388 79/29/34/462792934 VYKNVTMKXLMFLJ-UHFFFAOYSA-N -2 332.79 EE 2.224 0 Anodyne ref EEAARL O=C([O-])Cc1csc([N-]S(=O)(=O)c2ccc(Cl)cc2)n1 COc1ccc(S(=O)(=O)NCC2(CC(=O)O)CCCCC2)cc1 ZINC000008991803 76/54/80/201765480 LKPGVKUBDYVBHL-UHFFFAOYSA-N -1 341.429 EE 2.399 0 Anodyne ref EEAARM COc1ccc(S(=O)(=O)NCC2(CC(=O)[O-])CCCCC2)cc1 CCOC(=O)c1cnc(N2CCN(c3ccccc3)CC2)nc1C ZINC000009096638 79/90/56/462799056 VIHNMZBOTFBRSK-UHFFFAOYSA-N 0 326.4 EE 2.288 0 Anodyne ref EEAARN CCOC(=O)c1cnc(N2CCN(c3ccccc3)CC2)nc1C C[C@@H](c1ncncc1F)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000011592754 24/63/24/296246324 BCEHBSKCWLPMDN-QFYYESIMSA-N 0 349.316 EE 2.177 0 Anodyne ref EEAARN C[C@@H](c1ncncc1F)[C@@](O)(Cn1cncn1)c1ccc(F)cc1F C[C@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000011592755 83/57/24/462835724 BCEHBSKCWLPMDN-QLJPJBMISA-N 0 349.316 EE 2.177 0 Anodyne ref EEAARN C[C@H](c1ncncc1F)[C@](O)(Cn1cncn1)c1ccc(F)cc1F in-vitro CCOC(=O)C(C#N)=C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000012412186 98/35/04/263983504 BDVZDDDDEAHEMX-UHFFFAOYSA-N 0 348.424 EE 2.163 0 Reactive ref EEGARN CCOC(=O)C(C#N)=C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 CCCCn1c([C@@H]2CCCN(S(=O)(=O)CC)C2)n[nH]c1=S ZINC000013322637 89/00/35/462890035 WIELFPNKUNBQDD-LLVKDONJSA-N -1 332.495 EE 2.27 1 Anodyne mid EEAAMM CCCCn1c([C@@H]2CCCN(S(=O)(=O)CC)C2)n[n-]c1=S CCCCn1c([C@@H]2CCCN(S(=O)(=O)CC)C2)n[nH]c1=S ZINC000013322637 89/00/27/462890027 WIELFPNKUNBQDD-LLVKDONJSA-N 0 332.495 EE 2.27 0 Anodyne ref EEAARN CCCCn1c([C@@H]2CCCN(S(=O)(=O)CC)C2)n[nH]c1=S CCCCn1c([C@H]2CCCN(S(=O)(=O)CC)C2)n[nH]c1=S ZINC000013322639 89/03/77/462890377 WIELFPNKUNBQDD-NSHDSACASA-N -1 332.495 EE 2.27 1 Anodyne mid EEAAMM CCCCn1c([C@H]2CCCN(S(=O)(=O)CC)C2)n[n-]c1=S CCCCn1c([C@H]2CCCN(S(=O)(=O)CC)C2)n[nH]c1=S ZINC000013322639 89/03/73/462890373 WIELFPNKUNBQDD-NSHDSACASA-N 0 332.495 EE 2.27 0 Anodyne ref EEAARN CCCCn1c([C@H]2CCCN(S(=O)(=O)CC)C2)n[nH]c1=S CCS(=O)(=O)N1CCC[C@@H](c2n[nH]c(=S)n2CC(C)C)C1 ZINC000013322707 89/08/79/462890879 UGYJWNDEEOHINJ-LLVKDONJSA-N -1 332.495 EE 2.126 1 Anodyne mid EEAAMM CCS(=O)(=O)N1CCC[C@@H](c2n[n-]c(=S)n2CC(C)C)C1 CCS(=O)(=O)N1CCC[C@@H](c2n[nH]c(=S)n2CC(C)C)C1 ZINC000013322707 89/08/73/462890873 UGYJWNDEEOHINJ-LLVKDONJSA-N 0 332.495 EE 2.126 0 Anodyne ref EEAARN CCS(=O)(=O)N1CCC[C@@H](c2n[nH]c(=S)n2CC(C)C)C1 CCS(=O)(=O)N1CCC[C@H](c2n[nH]c(=S)n2CC(C)C)C1 ZINC000013322709 89/06/75/462890675 UGYJWNDEEOHINJ-NSHDSACASA-N -1 332.495 EE 2.126 1 Anodyne mid EEAAMM CCS(=O)(=O)N1CCC[C@H](c2n[n-]c(=S)n2CC(C)C)C1 CCS(=O)(=O)N1CCC[C@H](c2n[nH]c(=S)n2CC(C)C)C1 ZINC000013322709 89/06/64/462890664 UGYJWNDEEOHINJ-NSHDSACASA-N 0 332.495 EE 2.126 0 Anodyne ref EEAARN CCS(=O)(=O)N1CCC[C@H](c2n[nH]c(=S)n2CC(C)C)C1 C[C@H](C(=O)O)N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O ZINC000013857702 21/65/75/298216575 ZUUCKMPPNWUMBR-IOHGKTAZSA-N -1 347.37 EE 2.352 0 Anodyne ref EEAARM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2C3c4ccccc4C(c4ccccc43)[C@H]2C1=O CCN(CC)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21 ZINC000015774285 96/21/43/462962143 CFKYTDVKYNTWRH-OAHLLOKOSA-N 0 337.445 EE 2.028 0 Anodyne ref EEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@H]1CCCCN21 CCN(CC)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCCN21 ZINC000015774287 96/23/34/462962334 CFKYTDVKYNTWRH-HNNXBMFYSA-N 0 337.445 EE 2.028 0 Anodyne ref EEAARN CCN(CC)S(=O)(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCCN21 CN(C)c1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@@H]2N)cc1 ZINC000015830367 96/40/44/462964044 WXYHLZGFKWPBNJ-SQNIBIBYSA-N 0 334.427 EE 2.428 3 Clean high EECAHN CN(C)c1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@@H]2N)cc1 CN(C)c1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@@H]2N)cc1 ZINC000015830367 96/40/38/462964038 WXYHLZGFKWPBNJ-SQNIBIBYSA-N 1 334.427 EE 2.428 0 Clean ref EECARO CN(C)c1ccc([C@@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@@H]2[NH3+])cc1 CN(C)c1ccc([C@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@@H]2N)cc1 ZINC000015830369 96/48/39/462964839 WXYHLZGFKWPBNJ-KURKYZTESA-N 0 334.427 EE 2.428 3 Clean high EECAHN CN(C)c1ccc([C@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@@H]2N)cc1 CN(C)c1ccc([C@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@@H]2N)cc1 ZINC000015830369 96/48/33/462964833 WXYHLZGFKWPBNJ-KURKYZTESA-N 1 334.427 EE 2.428 0 Clean ref EECARO CN(C)c1ccc([C@H]2Nc3ncnn3[C@@H](c3ccccc3)[C@@H]2[NH3+])cc1 CN(C)c1ccc([C@@H]2Nc3ncnn3[C@H](c3ccccc3)[C@@H]2N)cc1 ZINC000015830371 80/39/07/276803907 WXYHLZGFKWPBNJ-FGTMMUONSA-N 0 334.427 EE 2.428 3 Clean high EECAHN CN(C)c1ccc([C@@H]2Nc3ncnn3[C@H](c3ccccc3)[C@@H]2N)cc1 CN(C)c1ccc([C@@H]2Nc3ncnn3[C@H](c3ccccc3)[C@@H]2N)cc1 ZINC000015830371 80/39/03/276803903 WXYHLZGFKWPBNJ-FGTMMUONSA-N 1 334.427 EE 2.428 0 Clean ref EECARO CN(C)c1ccc([C@@H]2Nc3ncnn3[C@H](c3ccccc3)[C@@H]2[NH3+])cc1 CN(C)c1ccc([C@H]2Nc3ncnn3[C@H](c3ccccc3)[C@@H]2N)cc1 ZINC000015830373 41/17/85/289411785 WXYHLZGFKWPBNJ-KZNAEPCWSA-N 0 334.427 EE 2.428 3 Clean high EECAHN CN(C)c1ccc([C@H]2Nc3ncnn3[C@H](c3ccccc3)[C@@H]2N)cc1 CN(C)c1ccc([C@H]2Nc3ncnn3[C@H](c3ccccc3)[C@@H]2N)cc1 ZINC000015830373 41/17/77/289411777 WXYHLZGFKWPBNJ-KZNAEPCWSA-N 1 334.427 EE 2.428 0 Clean ref EECARO CN(C)c1ccc([C@H]2Nc3ncnn3[C@H](c3ccccc3)[C@@H]2[NH3+])cc1 CC(C)(C)OC(=O)NCCNc1ccc(C(=O)N2CCCC2)cc1N ZINC000015864657 86/34/08/211863408 AYODBGYVOJKGAO-UHFFFAOYSA-N 0 348.447 EE 2.441 0 Anodyne ref EEAARN CC(C)(C)OC(=O)NCCNc1ccc(C(=O)N2CCCC2)cc1N COc1cc2[nH]c(=O)n(-c3cccc(Cl)c3)c(=O)c2cc1OC ZINC000018266893 01/03/08/463010308 YOIKQJUTJYYYPF-UHFFFAOYSA-N 0 332.743 EE 2.35 0 Anodyne ref EEAARN COc1cc2[nH]c(=O)n(-c3cccc(Cl)c3)c(=O)c2cc1OC COc1ccc(N2C(=O)C[C@@H](NCc3ccc(F)cc3)C2=O)cc1 ZINC000018283946 01/06/05/463010605 RTEBIUREGBSOSG-MRXNPFEDSA-N 0 328.343 EE 2.256 1 Anodyne mid EEAAMN COc1ccc(N2C(=O)C[C@@H](NCc3ccc(F)cc3)C2=O)cc1 COc1ccc(N2C(=O)C[C@@H](NCc3ccc(F)cc3)C2=O)cc1 ZINC000018283946 01/05/94/463010594 RTEBIUREGBSOSG-MRXNPFEDSA-N 1 328.343 EE 2.256 0 Anodyne ref EEAARO COc1ccc(N2C(=O)C[C@@H]([NH2+]Cc3ccc(F)cc3)C2=O)cc1 COC(=O)c1c(C)nc(C)c2c(=O)[nH]c3cc(OC)c(OC)cc3c12 ZINC000019134746 01/42/42/463014242 HCBYVASAEKFPRB-UHFFFAOYSA-N 0 342.351 EE 2.497 0 Bother ref EEBARN COC(=O)c1c(C)nc(C)c2c(=O)[nH]c3cc(OC)c(OC)cc3c12 in-vitro biogenic