CC(=O)c1ccc(-c2ccc(/C=C(\C#N)C(=O)N(C)C)o2)cc1 ZINC000000037491 75/45/07/263754507 PZJNWNUIMQUZPV-XNTDXEJSSA-N 0 308.337 DG 3.144 0 Reactive ref DGGARN CC(=O)c1ccc(-c2ccc(C=C(C#N)C(=O)N(C)C)o2)cc1 COc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(C)cc1 ZINC000000049399 11/42/86/431114286 MHWBEAKNLVAWFJ-UFFVCSGVSA-N 0 322.368 DG 3.056 0 Mild ref DGEARN COc1cc(/C=N/n2cnnc2)ccc1OCc1ccc(C)cc1 O=C(CSc1nc2ccccc2s1)Nc1ccccn1 ZINC000000055161 11/69/83/431116983 MDNGFEBCGNPXPH-UHFFFAOYSA-N 0 301.396 DG 3.422 0 Anodyne ref DGAARN O=C(CSc1nc2ccccc2s1)Nc1ccccn1 CSc1nnc2c(n1)O[C@H](c1ccco1)Nc1ccccc1-2 ZINC000000086160 18/15/91/278181591 LPVGELXLLZRJJM-CYBMUJFWSA-N 0 312.354 DG 3.357 0 Anodyne ref DGAARN CSc1nnc2c(n1)O[C@H](c1ccco1)Nc1ccccc1-2 CSc1nnc2c(n1)O[C@@H](c1ccco1)Nc1ccccc1-2 ZINC000000086161 18/15/00/278181500 LPVGELXLLZRJJM-ZDUSSCGKSA-N 0 312.354 DG 3.357 0 Anodyne ref DGAARN CSc1nnc2c(n1)O[C@@H](c1ccco1)Nc1ccccc1-2 CSc1nnc2c(n1)O[C@H](c1cccnc1)Nc1ccccc1-2 ZINC000000086189 18/15/90/278181590 PXYXACYSCYCEJE-CQSZACIVSA-N 0 323.381 DG 3.159 0 Anodyne ref DGAARN CSc1nnc2c(n1)O[C@H](c1cccnc1)Nc1ccccc1-2 CSc1nnc2c(n1)O[C@@H](c1cccnc1)Nc1ccccc1-2 ZINC000000086195 18/14/63/278181463 PXYXACYSCYCEJE-AWEZNQCLSA-N 0 323.381 DG 3.159 0 Anodyne ref DGAARN CSc1nnc2c(n1)O[C@@H](c1cccnc1)Nc1ccccc1-2 C[C@H](Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)C(=O)O ZINC000000119316 12/89/05/431128905 ZSVQOUARVRASOF-NSHDSACASA-N -1 322.316 DG 3.001 0 Mild ref DGEARM C[C@H](Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)C(=O)[O-] C[C@@H](Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)C(=O)O ZINC000000119322 12/82/51/431128251 ZSVQOUARVRASOF-LLVKDONJSA-N -1 322.316 DG 3.001 0 Mild ref DGEARM C[C@@H](Oc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1)C(=O)[O-] CSc1nnc2c(n1)O[C@H](c1ccccn1)Nc1ccccc1-2 ZINC000000176405 53/64/09/277536409 QBUCIRQPFCVSQV-CQSZACIVSA-N 0 323.381 DG 3.159 0 Anodyne ref DGAARN CSc1nnc2c(n1)O[C@H](c1ccccn1)Nc1ccccc1-2 CSc1nnc2c(n1)O[C@@H](c1ccccn1)Nc1ccccc1-2 ZINC000000176407 18/12/40/278181240 QBUCIRQPFCVSQV-AWEZNQCLSA-N 0 323.381 DG 3.159 0 Anodyne ref DGAARN CSc1nnc2c(n1)O[C@@H](c1ccccn1)Nc1ccccc1-2 O=C1N=C(c2ccccc2)S/C1=C\c1ccc2c(c1)OCO2 ZINC000000199235 14/54/05/431145405 TYQVKYWUAIBXOD-DHDCSXOGSA-N 0 309.346 DG 3.476 0 Clean ref DGCARN O=C1N=C(c2ccccc2)S/C1=C\c1ccc2c(c1)OCO2 CCc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 ZINC000000199308 14/47/50/431144750 PNIIUQVLAWJJRN-GZTJUZNOSA-N 0 324.355 DG 3.481 0 Anodyne ref DGAARN CCc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)s1 ZINC000000202486 14/50/61/431145061 XLNBGLGEHFGIFY-RIYZIHGNSA-N 0 316.357 DG 3.289 0 Anodyne ref DGAARN Cc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)s1 CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)cc1 ZINC000000229846 15/00/89/431150089 FLMVHXQAZQHDGM-XNTDXEJSSA-N 0 324.336 DG 3.069 2 Clean low DGCALN CC(C)c1ccc(N2C(=O)NC(=O)C(=Cc3ccco3)C2=O)cc1 CC(C)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccco3)C2=O)cc1 ZINC000000229846 15/00/75/431150075 FLMVHXQAZQHDGM-XNTDXEJSSA-N -1 324.336 DG 3.069 0 Clean ref DGCARM CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccco3)C2=O)cc1 O=C1N/C(=C/c2ccccc2F)C(=O)N1Cc1ccc(F)cc1 ZINC000000312493 16/42/87/431164287 OSUSCTVDSOXALT-OQLLNIDSSA-N 0 314.291 DG 3.058 0 Anodyne ref DGAARN O=C1N/C(=C/c2ccccc2F)C(=O)N1Cc1ccc(F)cc1 CSc1nnc2c(n1)OC1(CCCC1)Nc1ccccc1-2 ZINC000000365700 17/38/22/431173822 JRGKKILRDFNLDX-UHFFFAOYSA-N 0 300.387 DG 3.335 0 Anodyne ref DGAARN CSc1nnc2c(n1)OC1(CCCC1)Nc1ccccc1-2 Cc1ccc(CN2C(=O)N/C(=C/c3ccccc3C)C2=O)cc1 ZINC000000366442 17/29/14/431172914 GRPJISCTJRVTCH-GZTJUZNOSA-N 0 306.365 DG 3.396 0 Anodyne ref DGAARN Cc1ccc(CN2C(=O)N/C(=C/c3ccccc3C)C2=O)cc1 CCOc1cc(C(N)=O)cc(Cl)c1OCc1ccccc1 ZINC000000381716 17/41/20/431174120 BAQXGADCDRNPHC-UHFFFAOYSA-N 0 305.761 DG 3.417 0 Anodyne ref DGAARN CCOc1cc(C(N)=O)cc(Cl)c1OCc1ccccc1 CCn1c(C)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c1C ZINC000000382370 17/27/59/431172759 KEUJKDKAKDGXCP-LFIBNONCSA-N 0 309.369 DG 3.222 0 Clean ref DGCARN CCn1c(C)cc(/C=C2/NC(=O)N(c3ccccc3)C2=O)c1C Cc1cccc(CN2C(=O)N/C(=C/c3ccc(C)s3)C2=O)c1 ZINC000000382603 17/35/56/431173556 JRRQRJDUHNBPJW-OQLLNIDSSA-N 0 312.394 DG 3.458 0 Anodyne ref DGAARN Cc1cccc(CN2C(=O)N/C(=C/c3ccc(C)s3)C2=O)c1 COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(C(C)(C)C)cc1 ZINC000000451890 18/54/26/431185426 VKQUNLKCGDGCFN-OAHLLOKOSA-N 0 316.401 DG 3.127 0 Anodyne ref DGAARN COC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc(C(C)(C)C)cc1 COC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(C(C)(C)C)cc1 ZINC000000451891 79/53/53/180795353 VKQUNLKCGDGCFN-HNNXBMFYSA-N 0 316.401 DG 3.127 0 Anodyne ref DGAARN COC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc(C(C)(C)C)cc1 CCOc1cccc(/C=C2\N=C(c3ccccc3)OC2=O)c1OC ZINC000000457889 18/62/15/431186215 FJPLYLBADMOGFK-QINSGFPZSA-N 0 323.348 DG 3.438 0 Anodyne ref DGAARN CCOc1cccc(/C=C2\N=C(c3ccccc3)OC2=O)c1OC CCOc1ccc(/C=C2\N=C(SC)SC2=O)cc1OC ZINC000000458233 18/56/43/431185643 NTRCTVAEFVZDLH-YFHOEESVSA-N 0 309.412 DG 3.427 0 Mild ref DGEARN CCOc1ccc(/C=C2\N=C(SC)SC2=O)cc1OC CCOc1cc(/C=C2\N=C(SC)SC2=O)ccc1OC ZINC000000461136 18/90/97/431189097 WAKBPXSFAVJHSF-YFHOEESVSA-N 0 309.412 DG 3.427 0 Mild ref DGEARN CCOc1cc(/C=C2\N=C(SC)SC2=O)ccc1OC CCOc1ccc([N+](=O)[O-])cc1/C=C1\N=C(SC)SC1=O ZINC000000462002 18/84/65/431188465 NKEYNBGMBXJBNY-YFHOEESVSA-N 0 324.383 DG 3.327 0 Mild ref DGEARN CCOc1ccc([N+](=O)[O-])cc1/C=C1\N=C(SC)SC1=O Cc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)o1 ZINC000000464305 46/30/50/331463050 RNYKOYNECMDQLY-MDWZMJQESA-N -1 302.717 DG 3.339 3 Anodyne high DGAAHM Cc1ccc(/C=C2/[N-]C(=O)N(c3cccc(Cl)c3)C2=O)o1 Cc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)o1 ZINC000000464305 46/30/48/331463048 RNYKOYNECMDQLY-MDWZMJQESA-N 0 302.717 DG 3.339 0 Anodyne ref DGAARN Cc1ccc(/C=C2/NC(=O)N(c3cccc(Cl)c3)C2=O)o1 Cc1ccc(NC(=O)COc2ccc(CO)cc2Cl)cc1 ZINC000000469745 80/09/43/180800943 JOTXFXOMLNLABS-UHFFFAOYSA-N 0 305.761 DG 3.158 0 Anodyne ref DGAARN Cc1ccc(NC(=O)COc2ccc(CO)cc2Cl)cc1 COc1cc(CO)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 ZINC000000469790 80/09/87/180800987 KZLJWMLUNKSHKU-UHFFFAOYSA-N 0 323.732 DG 3.328 0 Bother ref DGBARN COc1cc(CO)cc(Cl)c1OCc1cccc([N+](=O)[O-])c1 N#Cc1ccccc1COc1ccc(Br)cc1CO ZINC000000469973 18/81/17/431188117 LYDMHOVHOOXGRP-UHFFFAOYSA-N 0 318.17 DG 3.392 0 Mild ref DGEARN N#Cc1ccccc1COc1ccc(Br)cc1CO COc1cc(CO)cc(Cl)c1OCc1ccccc1C#N ZINC000000470306 18/90/80/431189080 FTYJCVOLNSOSOC-UHFFFAOYSA-N 0 303.745 DG 3.292 0 Mild ref DGEARN COc1cc(CO)cc(Cl)c1OCc1ccccc1C#N CCOc1cc(CO)ccc1OCc1cccc([N+](=O)[O-])c1 ZINC000000470741 19/08/16/431190816 KSYZSWBWPZZXLP-UHFFFAOYSA-N 0 303.314 DG 3.065 0 Bother ref DGBARN CCOc1cc(CO)ccc1OCc1cccc([N+](=O)[O-])c1 Cc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 ZINC000000478984 75/35/85/280753585 WZSUWEBQIFXSPN-MHWRWJLKSA-N 0 310.328 DG 3.227 0 Anodyne ref DGAARN Cc1ccc(/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1 Cc1cccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1 ZINC000000479137 19/10/62/431191062 FPFUAFWCJDTUFJ-MHWRWJLKSA-N 0 310.328 DG 3.227 0 Anodyne ref DGAARN Cc1cccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)c1 Cc1sc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c(C#N)c1C ZINC000000529643 19/49/99/431194999 AQVHLVIDHRPCCN-IFRROFPPSA-N 0 324.413 DG 3.118 0 Mild ref DGEARN Cc1sc(-n2c(C)cc(/C=N/n3cnnc3)c2C)c(C#N)c1C Cc1ccc(CN2C(=O)N/C(=C/c3ccc(C)s3)C2=O)cc1 ZINC000000558950 20/20/41/431202041 VBPGJVNNPSSGMM-OQLLNIDSSA-N 0 312.394 DG 3.458 0 Anodyne ref DGAARN Cc1ccc(CN2C(=O)N/C(=C/c3ccc(C)s3)C2=O)cc1 COc1cc(C=C(C#N)C#N)ccc1Oc1ccc([N+](=O)[O-])cn1 ZINC000000563718 77/67/32/263776732 AZMZNWIPFBRPGU-UHFFFAOYSA-N 0 322.28 DG 3.221 0 Reactive ref DGGARN COc1cc(C=C(C#N)C#N)ccc1Oc1ccc([N+](=O)[O-])cn1 O=C(O)c1cccc(N2C(=O)c3cc4ccccc4cc3C2=O)c1 ZINC000000566089 26/10/63/304261063 LLBUHZNPVBXMON-UHFFFAOYSA-N -1 317.3 DG 3.339 0 Anodyne ref DGAARM O=C([O-])c1cccc(N2C(=O)c3cc4ccccc4cc3C2=O)c1 NC(=S)N/N=C/c1ccc(Sc2ccc(Cl)cc2)o1 ZINC000000573125 82/50/88/180825088 LGZJNBLTQYWNOC-VIZOYTHASA-N 0 311.819 DG 3.251 0 Mild ref DGEARN NC(=S)N/N=C/c1ccc(Sc2ccc(Cl)cc2)o1 Cc1ccc(Cl)cc1-c1ccc(/C=C2/NC(=O)NC2=O)o1 ZINC000000573801 20/18/12/431201812 NWAJWEJHKKWALJ-KPKJPENVSA-N 0 302.717 DG 3.089 1 Anodyne mid DGAAMN Cc1ccc(Cl)cc1-c1ccc(/C=C2/NC(=O)NC2=O)o1 Cc1ccc(Cl)cc1-c1ccc(/C=C2/NC(=O)NC2=O)o1 ZINC000000573801 20/17/99/431201799 NWAJWEJHKKWALJ-KPKJPENVSA-N -1 302.717 DG 3.089 0 Anodyne ref DGAARM Cc1ccc(Cl)cc1-c1ccc(/C=C2/NC(=O)[N-]C2=O)o1 COc1ccc(CNC(=O)/C(C#N)=C/C=C/c2ccccc2)cc1 ZINC000000573849 77/76/81/263777681 YNWQZOJNMIKJMP-HYZSBJHASA-N 0 318.376 DG 3.475 0 Reactive ref DGGARN COc1ccc(CNC(=O)/C(C#N)=C/C=C/c2ccccc2)cc1 Cn1c(=O)n(C)c2cc(/C=C(\C#N)c3ccccc3F)ccc21 ZINC000000615233 78/49/10/263784910 JVNWNXCBLKEJCZ-UKTHLTGXSA-N 0 307.328 DG 3.08 0 Reactive ref DGGARN Cn1c(=O)n(C)c2cc(/C=C(\C#N)c3ccccc3F)ccc21 CSc1nnc2c(n1)OC=Nc1ccc(Br)cc1-2 ZINC000000620996 73/56/60/286735660 KXVUHDZZLAIVNG-UHFFFAOYSA-N 0 323.175 DG 3.075 0 Clean ref DGCARN CSc1nnc2c(n1)OC=Nc1ccc(Br)cc1-2 C#CCN1C(=O)S/C(=C/c2cccn2-c2cccc(C)c2)C1=O ZINC000000981587 20/99/72/431209972 RCZVIUTUHGMFMA-FOWTUZBSSA-N 0 322.389 DG 3.455 0 Mild ref DGEARN C#CCN1C(=O)S/C(=C/c2cccn2-c2cccc(C)c2)C1=O C#CCN1C(=O)S/C(=C/c2cn(CC=C)c3ccccc23)C1=O ZINC000001005895 84/06/79/180840679 KQQDEYLSNUMDAE-LFIBNONCSA-N 0 322.389 DG 3.497 0 Mild ref DGEARN C#CCN1C(=O)S/C(=C/c2cn(CC=C)c3ccccc23)C1=O Cc1cc(/C=C2/SC(=O)N(C)C2=O)c(C)n1-c1ccncc1 ZINC000001008106 29/17/66/280291766 JGBVCDVKBOAHLX-NTEUORMPSA-N 0 313.382 DG 3.155 3 Anodyne high DGAAHN Cc1cc(/C=C2/SC(=O)N(C)C2=O)c(C)n1-c1ccncc1 Cc1cc(/C=C2/SC(=O)N(C)C2=O)c(C)n1-c1ccncc1 ZINC000001008106 29/17/60/280291760 JGBVCDVKBOAHLX-NTEUORMPSA-N 1 313.382 DG 3.155 0 Anodyne ref DGAARO Cc1cc(/C=C2/SC(=O)N(C)C2=O)c(C)n1-c1cc[nH+]cc1 CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)ccc1O ZINC000001018445 84/15/70/180841570 ZZEOQNFSNQSUER-MDWZMJQESA-N 0 307.371 DG 3.236 0 Anodyne ref DGAARN CCOc1cc(/C=C2/SC(=O)N(C(C)C)C2=O)ccc1O O=C1Nc2ccc(Br)cc2C12SCCS2 ZINC000001074729 39/98/91/296399891 JGBSZUYUJKUZJU-UHFFFAOYSA-N 0 302.218 DG 3.034 0 Anodyne ref DGAARN O=C1Nc2ccc(Br)cc2C12SCCS2 C(=N/c1ccc(N2CCOCC2)cc1)\c1ccc2c(c1)OCCO2 ZINC000001093407 21/26/39/431212639 DNJCFUUHVFQKLW-XSFVSMFZSA-N 0 324.38 DG 3.045 0 Mild ref DGEARN C(=N/c1ccc(N2CCOCC2)cc1)\c1ccc2c(c1)OCCO2 Cc1cccc(Cn2cc(/C=N/NC(N)=S)c3ccccc32)c1 ZINC000001093713 21/31/69/431213169 ZGCKYZNKSAMKIW-KEBDBYFISA-N 0 322.437 DG 3.165 0 Mild ref DGEARN Cc1cccc(Cn2cc(/C=N/NC(N)=S)c3ccccc32)c1 CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)ccc1OC ZINC000001124277 21/74/38/431217438 MNNJLNSANSUFIV-LCYFTJDESA-N 0 307.371 DG 3.15 0 Anodyne ref DGAARN CCOc1cc(/C=C2\SC(=O)N(CC)C2=O)ccc1OC C=CCN1C(=O)S/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C1=O ZINC000001131333 21/78/99/431217899 UEXIJASNNHUNES-XYOKQWHBSA-N 0 304.327 DG 3.126 0 Mild ref DGEARN C=CCN1C(=O)S/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C1=O C=CCN1C(=O)/C(=C/c2cccc(O)c2Cl)SC1=S ZINC000001136393 21/79/90/431217990 GMGYJZXSIURYPV-YFHOEESVSA-N -1 311.815 DG 3.433 1 Mild mid DGEAMM C=CCN1C(=O)/C(=C/c2cccc([O-])c2Cl)SC1=S C=CCN1C(=O)/C(=C/c2cccc(O)c2Cl)SC1=S ZINC000001136393 21/79/80/431217980 GMGYJZXSIURYPV-YFHOEESVSA-N 0 311.815 DG 3.433 0 Mild ref DGEARN C=CCN1C(=O)/C(=C/c2cccc(O)c2Cl)SC1=S O=C1NC(=S)S/C1=C\c1ccc(OC2CCCC2)cc1 ZINC000001136790 21/77/30/431217730 LNDYWIYKZYLSGB-LCYFTJDESA-N -1 305.424 DG 3.497 1 Clean mid DGCAMM O=C1[N-]C(=S)S/C1=C\c1ccc(OC2CCCC2)cc1 O=C1NC(=S)S/C1=C\c1ccc(OC2CCCC2)cc1 ZINC000001136790 21/77/15/431217715 LNDYWIYKZYLSGB-LCYFTJDESA-N 0 305.424 DG 3.497 0 Clean ref DGCARN O=C1NC(=S)S/C1=C\c1ccc(OC2CCCC2)cc1 C=CCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)SC1=S ZINC000001136830 21/70/93/431217093 DJXXNXVGVATZSQ-XFFZJAGNSA-N -1 311.815 DG 3.433 1 Mild mid DGEAMM C=CCN1C(=O)/C(=C/c2ccc([O-])c(Cl)c2)SC1=S C=CCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)SC1=S ZINC000001136830 21/70/75/431217075 DJXXNXVGVATZSQ-XFFZJAGNSA-N 0 311.815 DG 3.433 0 Mild ref DGEARN C=CCN1C(=O)/C(=C/c2ccc(O)c(Cl)c2)SC1=S C#CCN1C(=O)S/C(=C/c2ccc(OCC(C)C)cc2)C1=O ZINC000001147629 21/75/02/431217502 WUWIQZUQMUXLQZ-XNTDXEJSSA-N 0 315.394 DG 3.391 0 Mild ref DGEARN C#CCN1C(=O)S/C(=C/c2ccc(OCC(C)C)cc2)C1=O C#CCN1C(=O)S/C(=C/c2ccc(OC)c(Cl)c2)C1=O ZINC000001151315 21/58/73/431215873 LRGHVVVHFOWJHM-XYOKQWHBSA-N 0 307.758 DG 3.018 0 Mild ref DGEARN C#CCN1C(=O)S/C(=C/c2ccc(OC)c(Cl)c2)C1=O C#CCN1C(=O)S/C(=C/c2ccc(N(CC)CC)cc2)C1=O ZINC000001166124 21/53/26/431215326 CBAWZABBNYCXLT-NTCAYCPXSA-N 0 314.41 DG 3.202 0 Mild ref DGEARN C#CCN1C(=O)S/C(=C/c2ccc(N(CC)CC)cc2)C1=O C#CCN1C(=O)S/C(=C/c2ccc(OC(C)C)cc2)C1=O ZINC000001166631 21/72/05/431217205 PMQPGQRESBJXMN-GXDHUFHOSA-N 0 301.367 DG 3.143 0 Mild ref DGEARN C#CCN1C(=O)S/C(=C/c2ccc(OC(C)C)cc2)C1=O O=C1NC(=O)/C(=C\c2cccn2-c2ccc(Cl)cc2)S1 ZINC000001178237 21/54/27/431215427 AFPLAKPMQNRAGD-XYOKQWHBSA-N -1 304.758 DG 3.455 3 Anodyne high DGAAHM O=C1[N-]C(=O)C(=Cc2cccn2-c2ccc(Cl)cc2)S1 O=C1NC(=O)/C(=C\c2cccn2-c2ccc(Cl)cc2)S1 ZINC000001178237 21/54/14/431215414 AFPLAKPMQNRAGD-XYOKQWHBSA-N -1 304.758 DG 3.455 0 Anodyne ref DGAARM O=C1NC(=O)C(=Cc2cccn2-c2ccc(Cl)cc2)S1 COc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1 ZINC000001257952 21/78/40/431217840 OTXIMGRGLLRPFF-GZTJUZNOSA-N 0 310.382 DG 3.498 1 Mild mid DGEAMN COc1cccc(C=Nn2c(-c3ccccc3)n[nH]c2=S)c1 COc1cccc(/C=N/n2c(-c3ccccc3)n[nH]c2=S)c1 ZINC000001257952 21/78/33/431217833 OTXIMGRGLLRPFF-GZTJUZNOSA-N -1 310.382 DG 3.498 0 Mild ref DGEARM COc1cccc(C=Nn2c(-c3ccccc3)n[n-]c2=S)c1 Cc1ccc(/C=N/n2c(S)nnc2-c2ccccc2)s1 ZINC000001258290 85/20/76/180852076 VDISWKWPFNKYQH-OQLLNIDSSA-N 0 300.412 DG 3.486 0 Mild ref DGEARN Cc1ccc(C=NN2C(=S)N=NC2c2ccccc2)s1 O=C1/C(=C/c2ccco2)C(O)=NC(=S)N1c1ccc(F)cc1 ZINC000001260221 77/92/29/284779229 IAYFTVLDDWMEDT-XYOKQWHBSA-N 0 316.313 DG 3.09 1 Clean mid DGCAMN O=C1NC(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1ccco1 O=C1/C(=C/c2ccco2)C(O)=NC(=S)N1c1ccc(F)cc1 ZINC000001260221 77/92/27/284779227 IAYFTVLDDWMEDT-XYOKQWHBSA-N -1 316.313 DG 3.09 0 Clean ref DGCARM O=C1[N-]C(=S)N(c2ccc(F)cc2)C(=O)C1=Cc1ccco1 Clc1ccccc1C(Nc1ncccn1)Nc1ncccn1 ZINC000001583572 23/41/61/431234161 KSFDBUHAYBQMJP-UHFFFAOYSA-N 0 312.764 DG 3.143 0 Anodyne ref DGAARN Clc1ccccc1C(Nc1ncccn1)Nc1ncccn1 in-vitro C#CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1OC ZINC000002119428 24/44/53/431244453 FQQSDTCOURZZMV-UHFFFAOYSA-N 0 318.328 DG 3.17 0 Mild ref DGEARN C#CCOc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1OC CCCCN1C(=O)[C@](O)(CC(=O)c2ccccc2)c2ccccc21 ZINC000002478980 25/09/79/431250979 OAUDUOOZYMXDOP-FQEVSTJZSA-N 0 323.392 DG 3.294 0 Anodyne ref DGAARN CCCCN1C(=O)[C@](O)(CC(=O)c2ccccc2)c2ccccc21 C=CCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2 ZINC000002603015 25/82/27/431258227 IEJRPJIGUXVBRZ-UHFFFAOYSA-N 0 300.387 DG 3.357 0 Mild ref DGEARN C=CCSc1nnc2c(n1)OC(C)(C)Nc1ccccc1-2 Cc1ccc2[nH]c(SCc3nc4ccccc4c(=O)[nH]3)nc2c1 ZINC000002650032 25/98/11/431259811 JVWGVKRJNUKBAT-UHFFFAOYSA-N 0 322.393 DG 3.4 1 Anodyne mid DGAAMN Cc1ccc2nc(SCc3nc4ccccc4c(=O)[nH]3)[nH]c2c1 Cc1ccc2[nH]c(SCc3nc4ccccc4c(=O)[nH]3)nc2c1 ZINC000002650032 25/97/85/431259785 JVWGVKRJNUKBAT-UHFFFAOYSA-N 0 322.393 DG 3.4 0 Anodyne ref DGAARN Cc1ccc2[nH]c(SCc3nc4ccccc4c(=O)[nH]3)nc2c1 N#Cc1ccccc1COc1ccc(CO)cc1Br ZINC000002838070 27/29/64/431272964 XZMVPVCRVCGMAX-UHFFFAOYSA-N 0 318.17 DG 3.392 0 Mild ref DGEARN N#Cc1ccccc1COc1ccc(CO)cc1Br C(=C/c1ccco1)\C=N\Nc1nnc2c(n1)[nH]c1ccccc12 ZINC000002897196 27/58/07/431275807 QWNMINFAORNMIJ-AHEHSYJASA-N 0 304.313 DG 3.21 0 Mild ref DGEARN C(=CN=Nc1nnc2c(n1)[nH]c1ccccc12)Cc1ccco1 O=C1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)N1 ZINC000002957834 27/95/07/431279507 OFCHTKMBJKWELF-WDZFZDKYSA-N -1 323.135 DG 3.434 1 Anodyne mid DGAAMM O=C1[N-]C(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)N1 O=C1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)N1 ZINC000002957834 27/94/99/431279499 OFCHTKMBJKWELF-WDZFZDKYSA-N 0 323.135 DG 3.434 0 Anodyne ref DGAARN O=C1NC(=O)/C(=C/c2ccc(-c3cc(Cl)ccc3Cl)o2)N1 C=CCSc1nnc2c(n1)O[C@@H](CC)Nc1ccccc1-2 ZINC000002978321 27/84/30/431278430 INRNSZNJMTUKMO-LBPRGKRZSA-N 0 300.387 DG 3.357 0 Mild ref DGEARN C=CCSc1nnc2c(n1)O[C@@H](CC)Nc1ccccc1-2 C=CCSc1nnc2c(n1)O[C@H](CC)Nc1ccccc1-2 ZINC000002978322 27/76/85/431277685 INRNSZNJMTUKMO-GFCCVEGCSA-N 0 300.387 DG 3.357 0 Mild ref DGEARN C=CCSc1nnc2c(n1)O[C@H](CC)Nc1ccccc1-2 COc1ccc2[nH]cc(S(=O)(=O)c3ccc(C)cc3)c2c1 ZINC000003200856 28/79/14/431287914 JUJNCZPULGUPCH-UHFFFAOYSA-N 0 301.367 DG 3.318 0 Anodyne ref DGAARN COc1ccc2[nH]cc(S(=O)(=O)c3ccc(C)cc3)c2c1 CCc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1 ZINC000003659445 04/41/69/181044169 JPCUBSRDQGKZBM-GZTJUZNOSA-N 0 324.355 DG 3.481 0 Anodyne ref DGAARN CCc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1 C/C(=N\Nc1nnc2c3ccccc3n(C)c2n1)c1ccc(C)o1 ZINC000003962404 05/95/69/181059569 CHHCFTPLTGREBD-YBFXNURJSA-N 0 320.356 DG 3.254 0 Mild ref DGEARN Cc1ccc(C(C)N=Nc2nnc3c4ccccc4n(C)c3n2)o1 O=[N+]([O-])c1cccnc1N/N=C/c1ccc(N2CCCC2)cc1 ZINC000004106741 07/42/86/181074286 OYSHHJYFRREPNM-LDADJPATSA-N 0 311.345 DG 3.036 0 Mild ref DGEARN O=[N+]([O-])c1cccnc1N=NCc1ccc(N2CCCC2)cc1 Cc1cc(N2CCCC2)ccc1/C=C1/SC(=S)NC1=O ZINC000004107644 29/63/98/431296398 LAKGRLFDJXCSHD-UKTHLTGXSA-N -1 304.44 DG 3.084 1 Clean mid DGCAMM Cc1cc(N2CCCC2)ccc1C=C1SC(=S)[N-]C1=O Cc1cc(N2CCCC2)ccc1/C=C1/SC(=S)NC1=O ZINC000004107644 29/63/83/431296383 LAKGRLFDJXCSHD-UKTHLTGXSA-N 0 304.44 DG 3.084 0 Clean ref DGCARN Cc1cc(N2CCCC2)ccc1C=C1SC(=S)NC1=O CN(C)c1ccc(/C=N/Nc2nncc(-c3ccccc3)n2)cc1 ZINC000004123930 13/69/06/522136906 WOCBYLNJOSFHIV-XDHOZWIPSA-N 0 318.384 DG 3.051 0 Mild ref DGEARN CN(C)c1ccc(CN=Nc2nncc(-c3ccccc3)n2)cc1 CCCCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2ccccc21 ZINC000004166068 08/08/48/181080848 OAUDUOOZYMXDOP-HXUWFJFHSA-N 0 323.392 DG 3.294 0 Anodyne ref DGAARN CCCCN1C(=O)[C@@](O)(CC(=O)c2ccccc2)c2ccccc21 Cc1ccc2[nH]c3nc(N/N=C/c4ccccc4F)nnc3c2c1 ZINC000004322272 09/77/65/181097765 VDONBIMYDQNEMG-DJKKODMXSA-N -1 320.331 DG 3.4 0 Mild ref DGEARM Cc1ccc2nc3[n-]c(NN=Cc4ccccc4F)nnc-3c2c1 Cc1ccc(/C=N/Nc2nnc3c(n2)[nH]c2ccccc23)cc1 ZINC000004348945 10/13/36/181101336 FVIRKLWAXSFGES-VCHYOVAHSA-N -1 302.341 DG 3.261 0 Mild ref DGEARM Cc1ccc(C=NNc2nnc3c4ccccc4nc-3[n-]2)cc1 COc1ccc(-c2cnnc(N/N=C/C=C/c3ccco3)n2)cc1 ZINC000004351319 15/80/02/523158002 CLRCWDRZADZNRA-MLBXATLCSA-N 0 321.34 DG 3.251 0 Mild ref DGEARN COc1ccc(-c2cnnc(N=NC=CCc3ccco3)n2)cc1 Cn1c2ccccc2c2nnc(N/N=C/c3cccs3)nc21 ZINC000004457687 11/04/84/181110484 POBDLMSSGCGKMP-CXUHLZMHSA-N 0 308.37 DG 3.024 0 Mild ref DGEARN Cn1c2ccccc2c2nnc(N=NCc3cccs3)nc21 Cc1cccc2c1[nH]c1nc(N/N=C\c3cccs3)nnc12 ZINC000004471683 11/15/69/181111569 MQZYZNFMVMNDAI-PXNMLYILSA-N -1 308.37 DG 3.322 0 Mild ref DGEARM Cc1cccc2c3nnc(NN=Cc4cccs4)[n-]c-3nc12 C=CCSC1=N/C(=C\c2ccc(C(=O)O)cc2)C(=O)S1 ZINC000004472064 11/15/94/181111594 IYOUMDYYNDKYGU-FLIBITNWSA-N -1 305.38 DG 3.274 0 Mild ref DGEARM C=CCSC1=N/C(=C\c2ccc(C(=O)[O-])cc2)C(=O)S1