smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1nn(C)cc1C(=O)NC[C@@H](OC)c1ccccc1Cl 218312913 LVIPOXWYGZQBBR-CYBMUJFWSA-N 323.780 2.200 70 40 DEIB Cc1cc(OC2CN(C(=O)Nc3ccccc3F)C2)cc(=O)o1 217752843 MPTYXOCMYBPUCJ-UHFFFAOYSA-N 318.304 2.382 70 40 DEIB Cc1cn2nc(C(=O)N[C@@H]3CCCc4ccccc43)cc2c(=O)[nH]1 217474020 ZVEUIEZUZSEDIE-CQSZACIVSA-N 322.368 2.138 70 40 DEIB CCOC(=O)c1ccc(C)c(NC(=O)C2CCN(C)CC2)c1 216922225 RQXHQGAXASHXTM-UHFFFAOYSA-N 304.390 2.452 70 40 DEIB Cc1ncncc1-c1nnc([C@H]2CCCN(C(=O)C(C)C)C2)o1 216664413 JZHQQMXJZKSIHU-LBPRGKRZSA-N 315.377 2.197 70 40 DEIB CCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C)C1 216909458 PCGBPYREZADQOJ-ZDUSSCGKSA-N 303.406 2.107 70 40 DEIB CC(C)NC(=O)c1ccccc1NC(=O)CC1CCN(C)CC1 216894273 BVBSWZBDIBQDEZ-UHFFFAOYSA-N 317.433 2.495 70 40 DEIB COc1ccc(S(=O)(=O)Nc2nncs2)cc1Cl 160566399 JYVWGFFZDCXNSE-UHFFFAOYSA-N 305.768 2.001 70 40 DEIB CC1(C)O[C@@H]2C(=O)C[C@@H](C(C)(C)O[SiH2]C(C)(C)C)[C@H]2O1 252581867 SEDZFMTWQONWIJ-YUSALJHKSA-N 300.471 2.193 70 40 DEIB CCN1C(=O)CS[C@@H]1c1cn(Cc2ccccc2C)nn1 216752928 YBCJZJPSILRPOA-OAHLLOKOSA-N 302.403 2.229 70 40 DEIB COc1cccc(-c2nnc([C@H]3CCCN(C(C)=O)C3)o2)c1 216653830 NMUOKPJXIBPCDS-ZDUSSCGKSA-N 301.346 2.471 70 40 DEIB COc1cc(S(=O)(=O)Cl)c(OC)cc1NC(=O)C(C)C 218745385 CCKXLBARDGZRBL-UHFFFAOYSA-N 321.782 2.226 70 40 DEIB CCc1nc(-c2cc(S(=O)(=O)Cl)ccc2OC)no1 59825924 AFEJKMJNJVIMJP-UHFFFAOYSA-N 302.739 2.235 70 40 DEIB CC(C)COCc1c(S(=O)(=O)Cl)cnn1CC(F)F 408716304 LEKOGUBXRUPIFH-UHFFFAOYSA-N 316.757 2.248 70 40 DEIB CCN(CC)C(=O)CCc1ccc(S(=O)(=O)Cl)cc1 100010292 DKGNWMKETRDJGF-UHFFFAOYSA-N 303.811 2.415 70 40 DEIB Cc1cc(N2CCC[C@@H]2CN2CCOCC2)nc(C(C)C)n1 160421017 QQJLNCVDKQQZQW-OAHLLOKOSA-N 304.438 2.209 70 40 DEIB CC[C@H](C(=O)NCC[C@@H](O)C1CCOCC1)c1ccccc1 217916156 NTSDBTFPDBJIEE-DLBZAZTESA-N 305.418 2.474 70 40 DEIB O=C(c1cc(S(=O)(=O)Cl)c[nH]1)C(Cl)(Cl)Cl 100473511 NDTJKEDRRPZTGJ-UHFFFAOYSA-N 310.973 2.495 70 40 DEIB Cc1cccc(-c2noc([C@@H]3CCCN(S(C)(=O)=O)C3)n2)c1 216671303 KFTJPGGKRRDSSK-CYBMUJFWSA-N 321.402 2.184 70 40 DEIB Cc1c(C(=O)N2CCc3oncc3C2)cnn1-c1ccccc1 217693538 QTIRKXLZNIAJMZ-UHFFFAOYSA-N 308.341 2.367 70 40 DEIB CCOCC(=O)N(Cc1ccco1)Cc1nn(C)c2c1CCC2 217902594 CCBZWJDKBINALR-UHFFFAOYSA-N 317.389 2.067 70 40 DEIB COC(=O)c1cc(Br)cc(S(=O)(=O)Cl)c1 59262031 JEMVYQBMBVWACX-UHFFFAOYSA-N 313.556 2.163 70 40 DEIB CCc1cc(S(=O)(=O)Cl)ccc1OCCCC(=O)O 103604573 KUQLXQUOEJOFFE-UHFFFAOYSA-N 306.767 2.420 70 40 DEIB COc1ccc(C)cc1Nc1cc(N2CCN(C)CC2)ncn1 216847674 YFLIMTBKNGGZTE-UHFFFAOYSA-N 313.405 2.289 70 40 DEIB CCNC(=O)Nc1cc(S(=O)(=O)Cl)ccc1OCC 95698144 LTWSVMLVIHDJKD-UHFFFAOYSA-N 306.771 2.154 70 40 DEIB CN1CCC(CC(=O)Nc2ccc(N3CCCC3=O)cc2)CC1 216902327 IDWIWWHTSKFSCU-UHFFFAOYSA-N 315.417 2.484 70 40 DEIB O=C(OC1CCCCC1)[C@@](F)(C(F)(F)F)S(=O)(=O)F 100015892 PWCOWZDAZDWYAX-QMMMGPOBSA-N 310.240 2.390 70 40 DEIB CCCC(=O)N1CCC[C@@H](c2nnc(-c3cncnc3C)o2)C1 216660393 PONFGJCEEDNUCZ-GFCCVEGCSA-N 315.377 2.341 70 40 DEIB CCOC(=O)c1ccc(NC(=O)C2CCN(C)CC2)c(C)c1 216922255 JLHFWSAWBNLSIM-UHFFFAOYSA-N 304.390 2.452 70 40 DEIB Cc1cccc(C(=O)Nc2nnc(S(=O)(=O)Cl)s2)c1 225298635 HCXGXWMCVYYJMM-UHFFFAOYSA-N 317.779 2.026 70 40 DEIB O=C(OC1CCCCC1)[C@](F)(C(F)(F)F)S(=O)(=O)F 100015890 PWCOWZDAZDWYAX-MRVPVSSYSA-N 310.240 2.390 70 40 DEIB CC(C)NC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C)C1 216907860 YFVCWHPKZVKKMJ-ZDUSSCGKSA-N 303.406 2.105 70 40 DEIB COc1ccc(-c2oncc2S(=O)(=O)Cl)c(OC)c1 97952699 HQEHDRMJIOHACG-UHFFFAOYSA-N 303.723 2.286 70 40 DEIB O=[N+]([O-])c1cc(S(=O)(=O)Cl)sc1Br 100259565 AEGCICFRYFEARP-UHFFFAOYSA-N 306.546 2.346 70 40 DEIB CCCCOCc1c(S(=O)(=O)Cl)cnn1CC(F)F 408716750 QNOHLGNKAXOKLD-UHFFFAOYSA-N 316.757 2.392 70 40 DEIB COc1ccccc1CCCNC(=O)CC1CCN(C)CC1 216898875 YLBVLXHVJGYCSA-UHFFFAOYSA-N 304.434 2.476 70 40 DEIB CCOc1ccccc1CCCNC(=O)[C@@H]1CCCN(C)C1 216912915 PETICTLRTGSLIV-MRXNPFEDSA-N 304.434 2.476 70 40 DEIB CN1C(=O)CS[C@H]1c1cn(Cc2cccc(Cl)c2)nn1 216751535 SQHITEIZLULBQK-ZDUSSCGKSA-N 308.794 2.184 70 40 DEIB COC(CN1CCc2cccc(Br)c2C1)OC 161158738 HSFDBEUUIMOURA-UHFFFAOYSA-N 300.196 2.426 70 40 DEIB O=[N+]([O-])c1ccc(S(=O)(=O)Cl)c(Br)c1 100575175 LPFIRAAVBJJUKL-UHFFFAOYSA-N 300.517 2.285 70 40 DEIB in-vitro O=C(NCCSC1CCOCC1)c1cc(-c2ccco2)[nH]n1 217707475 OMNNYAYQLWRJQC-UHFFFAOYSA-N 321.402 2.312 70 40 DEIB Cc1cccc(NCCNC(=O)[C@@H]2OCCc3ccccc32)n1 161121712 ZXJJXOCMZQSNIU-QGZVFWFLSA-N 311.385 2.232 70 40 DEIB c1ccc(Cn2cc([C@@H]3OCCN3Cc3ccco3)nn2)cc1 216779365 HLDJMRYAUNOAAZ-KRWDZBQOSA-N 310.357 2.450 70 40 DEIB Cc1cccc(N(CC(=N)N)S(=O)(=O)c2ccc(F)cc2)c1 217352831 UCLVUCYPAPKHFF-UHFFFAOYSA-N 321.377 2.265 70 40 DEIB O=C(Nc1ccnn1C[C@@H]1CCOC1)N1Cc2ccccc2C1 159867839 JUPKAUHAAKEWHY-ZDUSSCGKSA-N 312.373 2.467 70 40 DEIB Cc1ccc(-c2nnc(C3CCN(S(C)(=O)=O)CC3)o2)cc1 216632366 JOLRAZYHHLNGNE-UHFFFAOYSA-N 321.402 2.184 70 40 DEIB CC[C@@H](C(=O)NCC[C@@H](O)C1CCOCC1)c1ccccc1 217916238 NTSDBTFPDBJIEE-IAGOWNOFSA-N 305.418 2.474 70 40 DEIB Nc1ccc(CC(=O)Nc2ccc(S(=O)(=O)F)cc2)cc1 100478500 JBKZOUTUGPGKER-UHFFFAOYSA-N 308.334 2.108 70 40 DEIB CCc1noc(-c2ccc(OC)c(S(=O)(=O)Cl)c2)n1 59826007 NVTQAFKVOGJQPF-UHFFFAOYSA-N 302.739 2.235 70 40 DEIB c1ccc(Cn2cc([C@H]3OCCN3Cc3ccco3)nn2)cc1 216779314 HLDJMRYAUNOAAZ-QGZVFWFLSA-N 310.357 2.450 70 40 DEIB CN1CCC(CC(=O)NCCCN2CCc3ccccc32)CC1 216899020 NDZDQBUUAVURQD-UHFFFAOYSA-N 315.461 2.287 70 40 DEIB COc1cccc(NC(=O)[C@H]2CC[C@H](Cn3cnnn3)CC2)c1 218108646 WGZVGZNMAMKRAQ-BETUJISGSA-N 315.377 2.127 70 40 DEIB CC(C)OCc1c(S(=O)(=O)Cl)cnn1CC(F)F 408716359 LWQZGOGNHXTOHM-UHFFFAOYSA-N 302.730 2.001 70 40 DEIB C[C@](O)(CNS(=O)(=O)C1CC1)c1cc2ccccc2s1 217510783 QFKHRQIGGWJKQR-AWEZNQCLSA-N 311.428 2.191 70 40 DEIB CCN(CC)C(=O)c1ccc(OC)c(S(=O)(=O)Cl)c1 103604137 HZDRENIJUMGGHM-UHFFFAOYSA-N 305.783 2.105 70 40 DEIB CN1CCC[C@H]1c1nc(CCCNC(=O)OC(C)(C)C)no1 218378229 KKWSQRDGPFBALP-NSHDSACASA-N 310.398 2.294 70 40 DEIB COC(=O)Nc1ccc(S(=O)(=O)N2[C@H]3C=CC[C@H]2CC3)cc1 218765327 LCKUEDHIJKCGIH-STQMWFEESA-N 322.386 2.347 70 40 DEIB Cc1ncncc1-c1nnc(C2CCN(C(=O)C(C)C)CC2)o1 216641118 LEOQKEHPMBCVQB-UHFFFAOYSA-N 315.377 2.197 70 40 DEIB Cc1ccc(S(=O)(=O)Cl)c(C)c1S(=O)(=O)Cl 118489386 TXURJPYZNSKSDR-UHFFFAOYSA-N 303.188 2.158 70 40 DEIB Cc1ccc(-c2nnc([C@H]3CCCN(S(C)(=O)=O)C3)o2)cc1 216648019 SWBXAAVZBZMHMN-ZDUSSCGKSA-N 321.402 2.184 70 40 DEIB O=[N+]([O-])c1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F 166951568 WODDHJIRIYIESO-UHFFFAOYSA-N 305.617 2.477 70 40 DEIB CN1C(=O)CS[C@H]1c1cn(Cc2ccccc2Cl)nn1 216751431 QJBNHQPEGQQALZ-ZDUSSCGKSA-N 308.794 2.184 70 40 DEIB O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)[C@@H]1CCCN(c2ncccn2)C1 218063771 UUOJGTNVRHNESQ-QKPAOTATSA-N 312.417 2.021 70 40 DEIB COc1cc(Br)c(S(=O)(=O)Cl)cc1OC 100033656 UGBLMSQDINTCMI-UHFFFAOYSA-N 315.572 2.394 70 40 DEIB O=S(=O)(Cl)Cc1cc2c(cc1Br)OCO2 228983076 NSQGQCVWQUOIPI-UHFFFAOYSA-N 313.556 2.246 70 40 DEIB CC[C@@H](C)OCc1c(S(=O)(=O)Cl)cnn1CC(F)F 408717177 WOZUNWUIKLOBRH-SSDOTTSWSA-N 316.757 2.391 70 40 DEIB O=C(/C=C/c1ccco1)NCCn1ccnc1-c1cccnc1 217865930 QOEYCAYNCRSWMT-AATRIKPKSA-N 308.341 2.368 70 40 DEIB CN1CCC[C@@H]1c1nc(CCCNC(=O)OC(C)(C)C)no1 218378152 KKWSQRDGPFBALP-LLVKDONJSA-N 310.398 2.294 70 40 DEIB C[C@@H](Oc1ccc(F)cc1)C(=O)NCCC1CCN(C)CC1 216946179 ONNYSNTYUCLUFW-CYBMUJFWSA-N 308.397 2.441 70 40 DEIB O=S(=O)(Cl)Cc1ccccc1I 100027753 SDTOHWVCOCYSBZ-UHFFFAOYSA-N 316.547 2.360 70 40 DEIB NC(=O)C[C@H]1CCCN(C(=O)Nc2cc(F)c(F)c(F)c2)C1 160910209 DMPNIDDYKWEYNP-MRVPVSSYSA-N 315.295 2.223 70 40 DEIB O=C1OC2(CCN(C(=O)c3ccccn3)CC2)c2ccccc21 217510156 CBZPVZGSYOYMRH-UHFFFAOYSA-N 308.337 2.384 70 40 DEIB COc1ccc2c(c1)CCC[C@]2(O)CNC(=O)c1ccoc1 218009113 QSXONSPYPOVAHK-KRWDZBQOSA-N 301.342 2.242 70 40 DEIB COC(=O)c1ccc(C)c(NC(=O)CC2CCN(C)CC2)c1 216893750 USLOUEQUCNTRFT-UHFFFAOYSA-N 304.390 2.452 70 40 DEIB Cc1cc(-c2cccs2)nn1CCNC(=O)[C@@H]1CCOC1 217875261 NBYNMYHXDJIMMM-GFCCVEGCSA-N 305.403 2.073 70 40 DEIB COc1ccc(NC(=O)[C@H]2CC[C@H](Cn3cnnn3)CC2)cc1 218116147 IUKJFNKKGYYNOX-BETUJISGSA-N 315.377 2.127 70 40 DEIB O=C(Cn1cccc1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1 217661338 JULKAIJADLZOOB-MRXNPFEDSA-N 321.384 2.220 70 40 DEIB COc1ccccc1-c1nnc([C@@H]2CCCN(C(C)=O)C2)o1 216651509 RPFSUUGMVHQMBZ-GFCCVEGCSA-N 301.346 2.471 70 40 DEIB Cc1cc(N2CCC[C@H]2CN2CCOCC2)nc(C(C)C)n1 160421165 QQJLNCVDKQQZQW-HNNXBMFYSA-N 304.438 2.209 70 40 DEIB COc1ccc([C@H](C)NC(=O)[C@@H]2CCCN(C)C2)cc1OC 216914706 BGLWDBPPYGQJSG-GXTWGEPZSA-N 306.406 2.223 70 40 DEIB ClCCO[Si](Cl)(OCCCl)OCCCl 217932680 VFBNAFILRIYTOI-UHFFFAOYSA-N 302.057 2.427 70 40 DEIB O=C(NCC[C@@H](O)C1CCOCC1)c1nc2ccccc2s1 217917624 VIYRFYQDAJNMEF-CYBMUJFWSA-N 320.414 2.204 70 40 DEIB COC1CCN(C2CCN(C(=O)[C@@H]3CC=CCC3)CC2)CC1 217761382 JXUCUCMSUGPQNW-OAHLLOKOSA-N 306.450 2.445 70 40 DEIB C=C(C)C(=O)OC[SiH2]C(O[Si](C)(C)C)O[Si](C)(C)C 199948007 VDKWYVVEWPKVID-UHFFFAOYSA-N 320.610 2.219 70 40 DEIB CCOC(=O)c1ccc(C)c(NC(=O)[C@@H]2CCCN(C)C2)c1 216913161 MMDHOJWWASUQBK-CQSZACIVSA-N 304.390 2.452 70 40 DEIB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@@H](S(=O)(=O)Cl)C2 584905902 XVWDYULPQABXHM-GUBZILKMSA-N 309.815 2.343 70 40 DEIB O=S(=O)(Cl)c1ccc(-c2noc(C(F)(F)F)n2)o1 100003310 GEVGRVBDGMIYSZ-UHFFFAOYSA-N 302.617 2.276 70 40 DEIB COc1cccc(-c2nnc([C@@H]3CCCN(C(C)=O)C3)o2)c1 216653783 NMUOKPJXIBPCDS-CYBMUJFWSA-N 301.346 2.471 70 40 DEIB CCCn1c(CC)nc2ccc(S(=O)(=O)Cl)cc2c1=O 256051248 IJTNTSYPGIFGIC-UHFFFAOYSA-N 314.794 2.296 70 40 DEIB Cc1cc(C(=O)N2CC[C@@H](n3cc(-c4ccccc4)nn3)C2)no1 217653936 DKULVZNVNFHAEZ-CQSZACIVSA-N 323.356 2.329 70 40 DEIB Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)Cl)s1 225298535 PLRAIYFCZVVVAX-UHFFFAOYSA-N 317.779 2.026 70 40 DEIB CCCC(=O)N1CCC(c2nnc(-c3cncnc3C)o2)CC1 216639049 SIUBCMIGKHHFRH-UHFFFAOYSA-N 315.377 2.341 70 40 DEIB O=S(=O)(Cl)c1cccc(I)c1 100567277 PFIYKHNOMGYTGR-UHFFFAOYSA-N 302.520 2.219 70 40 DEIB CCCNC(=O)COc1ccc(S(=O)(=O)Cl)cc1CC 110749252 ZQSVOACWJXSWIA-UHFFFAOYSA-N 319.810 2.082 70 40 DEIB COc1ccc(CN(C)C(=O)C(C)C)cc1S(=O)(=O)Cl 110749399 GQOQUBTYCXWBHI-UHFFFAOYSA-N 319.810 2.237 70 40 DEIB Cc1noc(C)c1C(=O)NC[C@H]1CCCN(c2nccs2)C1 218151734 KENFEUNYEQYYBG-GFCCVEGCSA-N 320.418 2.394 70 40 DEIB CCc1noc(-c2cc(S(=O)(=O)Cl)ccc2OC)n1 59825971 QJXXCXXJUGLXKR-UHFFFAOYSA-N 302.739 2.235 70 40 DEIB CC(C)Cn1cc(S(=O)(=O)Cl)c(COCC(F)F)n1 408716923 SRYKFGYGJCGNJK-UHFFFAOYSA-N 316.757 2.248 70 40 DEIB O=C(NCCSC1CCOCC1)Nc1ccc2c(c1)OCO2 217708711 UPYRBGMRVYZULI-UHFFFAOYSA-N 324.402 2.449 70 40 DEIB Nc1cccc(OS(=O)(=O)C(F)(F)F)c1Br 258830888 IQXNVEBSMYEYAN-UHFFFAOYSA-N 320.086 2.260 70 40 DEIB O=S(=O)(OCC(F)(F)[C@@H](F)C(F)(F)F)C(F)(F)F 103624135 JOLFVVVFBMKDHX-UWTATZPHSA-N 314.125 2.388 70 40 DEIB Cc1c(OCC2CC2)cc(C(=O)O)cc1S(=O)(=O)Cl 97943001 NWQJPAWRMBRITP-UHFFFAOYSA-N 304.751 2.410 70 40 DEIB O=S(=O)(Cl)c1ccc(Br)c2nsnc12 100038086 CCRGYQMMVHOUPE-UHFFFAOYSA-N 313.585 2.381 70 40 DEIB O=C(NCC[C@H](O)C1CCOCC1)C12CC3CC(CC(C3)C1)C2 217918188 ZSOUZRRJSITYJC-QBNKABOXSA-N 321.461 2.497 70 40 DEIB CC(=O)N1CC(C)(C)Oc2ccc(S(=O)(=O)Cl)cc21 103763286 XMVRNGJYKHOHQP-UHFFFAOYSA-N 303.767 2.138 70 40 DEIB CCOc1ccc(S(=O)(=O)N2CCc3oncc3C2)cc1C 217694875 XHFRSUYZNXPQSV-UHFFFAOYSA-N 322.386 2.129 70 40 DEIB O=S(=O)(NCc1ccc([C@H](O)c2ccccc2)s1)C1CC1 217548256 JEQDBLKOWBEUQA-OAHLLOKOSA-N 323.439 2.412 70 40 DEIB COc1cc(CNC(=O)[C@H]2CCCN(C)C2)ccc1OC(C)C 216911754 UHKKDKRCBMJVQP-HNNXBMFYSA-N 320.433 2.440 70 40 DEIB COc1ccc2c(c1)CCC[C@]2(O)CNC(=O)c1ccco1 218004949 XWZMYKWJZCABPO-KRWDZBQOSA-N 301.342 2.242 70 40 DEIB O=C(c1ccccn1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1 217653652 CATQHMHOCPRFLO-OAHLLOKOSA-N 319.368 2.427 70 40 DEIB Cc1nccn1-c1ccccc1CNC(=O)C1CCN(C)CC1 216922738 LKBIBSCLDTZLRE-UHFFFAOYSA-N 312.417 2.139 70 40 DEIB CCc1ncnc(N2CCC[C@H]2CN2C[C@H](C)O[C@H](C)C2)c1F 160504150 SLOQPOMNVGOCFV-MJBXVCDLSA-N 322.428 2.256 70 40 DEIB COc1ccccc1Nc1cc(N2CCN(C)CC2)nc(C)n1 216849612 HIYBIZDQUORRQU-UHFFFAOYSA-N 313.405 2.289 70 40 DEIB CN1CCC[C@@H](c2nc(CCCNC(=O)OC(C)(C)C)no2)C1 218377495 HJRIMOADGAKPHG-GFCCVEGCSA-N 324.425 2.336 70 40 DEIB COc1cccc(CCCNC(=O)CC2CCN(C)CC2)c1 216898924 MHNZQHWJFRAYDK-UHFFFAOYSA-N 304.434 2.476 70 40 DEIB CSc1ccccc1C(=O)NCC[C@@H](O)C1CCOCC1 217916925 DIQAZQRSZVDYGQ-CQSZACIVSA-N 309.431 2.316 70 40 DEIB CCCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)NC 103612815 FWLGPGIZMPNPII-UHFFFAOYSA-N 305.783 2.153 70 40 DEIB O=C1c2ccccc2C(=O)c2c1cccc2S(=O)(=O)Cl 104250271 YRHBFXZMYZMWFO-UHFFFAOYSA-N 306.726 2.390 70 40 DEIB O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1Br 100583018 PVMIFAHAVZOCIJ-UHFFFAOYSA-N 300.517 2.285 70 40 DEIB CC(C)Cc1nc2ccc(S(=O)(=O)Cl)cc2c(=O)n1C 256051356 IVOLYWSTYYKYID-UHFFFAOYSA-N 314.794 2.060 70 40 DEIB O=C(Cc1ccsc1)NC[C@@H](O)c1ccc2c(c1)CCO2 217584330 RGPALZMGLVTLDM-CQSZACIVSA-N 303.383 2.075 70 40 DEIB CC(=O)c1cccc(Nc2cc(N3CCN(C)CC3)ncn2)c1 216847996 FBOULXIHBUQOEE-UHFFFAOYSA-N 311.389 2.175 70 40 DEIB Cc1ccc(CS(=O)(=O)NCCC2CCN(C)CC2)cc1 216947857 CITYRFJSAUGUKQ-UHFFFAOYSA-N 310.463 2.146 70 40 DEIB CC[C@H](C)OCc1c(S(=O)(=O)Cl)cnn1CC(F)F 408717178 WOZUNWUIKLOBRH-ZETCQYMHSA-N 316.757 2.391 70 40 DEIB CC[C@H](C(=O)NCC[C@H](O)C1CCOCC1)c1ccccc1 217916028 NTSDBTFPDBJIEE-IRXDYDNUSA-N 305.418 2.474 70 40 DEIB O=C(OCc1ccccc1)N1CCCC[C@@H]1CS(=O)(=O)F 536948647 CLVQKTFJCXYOIJ-CYBMUJFWSA-N 315.366 2.477 70 40 DEIB CN1C(=O)CS[C@@H]1c1cn(Cc2cccc(Cl)c2)nn1 216751496 SQHITEIZLULBQK-CYBMUJFWSA-N 308.794 2.184 70 40 DEIB O=C(Nc1ccnn1C[C@H]1CCOC1)N1Cc2ccccc2C1 159867975 JUPKAUHAAKEWHY-CYBMUJFWSA-N 312.373 2.467 70 40 DEIB O=S(=O)(Cl)c1cnn(CCC(F)(F)C(F)(F)F)c1 110748143 NJPZLUWXYXMYMB-UHFFFAOYSA-N 312.647 2.398 70 40 DEIB O=S(=O)(Nc1cnn(CC2CCOCC2)c1)c1ccccc1 218239512 UHOYDKRYBCGZCO-UHFFFAOYSA-N 321.402 2.111 70 40 DEIB O=S(=O)(Cl)Cc1cccc(I)c1 59040378 FWYCOHVQIFJXEL-UHFFFAOYSA-N 316.547 2.360 70 40 DEIB COC(=O)c1cccc(OC)c1OS(=O)(=O)c1ccccc1 216783173 CREAZTFBMULGBU-UHFFFAOYSA-N 322.338 2.250 70 40 DEIB CC1(C)O[C@@H]2C(=O)C[C@H](C(C)(C)O[SiH2]C(C)(C)C)[C@@H]2O1 216513378 SEDZFMTWQONWIJ-ZMLRMANQSA-N 300.471 2.193 70 40 DEIB O=C(NCCSC1CCOCC1)c1ccc2nsnc2c1 217701159 JQZFYXILLHRZKF-UHFFFAOYSA-N 323.443 2.333 70 40 DEIB CN1CCC[C@@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1 216915576 BFRIEMRXMSBBLM-CYBMUJFWSA-N 301.390 2.094 70 40 DEIB COCc1nnc2sc(-c3cc(OC)cc(OC)c3)nn12 216760621 XELNCDZJXRQHPL-UHFFFAOYSA-N 306.347 2.016 70 40 DEIB CC(C)Cn1cc(S(=O)(=O)Cl)c(Br)n1 408717253 XLYMVDOGYFCUHV-UHFFFAOYSA-N 301.593 2.229 70 40 DEIB COc1ccccc1NC(=O)[C@H]1CC[C@H](Cn2cnnn2)CC1 218350445 DZKAQYXZLLNTEQ-BETUJISGSA-N 315.377 2.127 70 40 DEIB CC(C)OCc1nn(CC(F)(F)F)cc1S(=O)(=O)Cl 408715168 CWSCYJJKBYPPOG-UHFFFAOYSA-N 320.720 2.298 70 40 DEIB O=S(=O)(NCc1ccc([C@@H](O)c2ccccc2)s1)C1CC1 217548172 JEQDBLKOWBEUQA-HNNXBMFYSA-N 323.439 2.412 70 40 DEIB CCCCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(C)C1 216909530 XHSMOMBCUKSPNH-AWEZNQCLSA-N 317.433 2.497 70 40 DEIB CCOc1ccc(S(=O)(=O)Cl)cc1NC(=O)N(C)C 95698164 FNIMDZCRWOBTEJ-UHFFFAOYSA-N 306.771 2.106 70 40 DEIB C[C@H](CC1CC1)NC(=O)N1CCN(Cc2ccccn2)CC1 160186330 QYVFYWUIPDTALS-CQSZACIVSA-N 302.422 2.097 70 40 DEIB O=C(/C=C/c1ccco1)NCCn1ccnc1-c1ccccn1 217857164 DDBKXWCIGKRECD-VOTSOKGWSA-N 308.341 2.368 70 40 DEIB CC[C@H](C)OCc1nn(CC(F)F)cc1S(=O)(=O)Cl 408715486 SLYCVCKFTYOFAH-ZETCQYMHSA-N 316.757 2.391 70 40 DEIB CCN1C(=O)CS[C@H]1c1cn(Cc2ccc(F)cc2)nn1 216753751 VILUVSGMWFZEJH-AWEZNQCLSA-N 306.366 2.059 70 40 DEIB CCOc1ccc(CNC(=O)C2CCN(C)CC2)cc1OCC 216921607 FDTWMYSPKZCUFB-UHFFFAOYSA-N 320.433 2.442 70 40 DEIB Cc1nc(Nc2ccccc2F)cc(N2CCN(C)CC2)n1 216848768 MXGUFRJRFRGLNO-UHFFFAOYSA-N 301.369 2.420 70 40 DEIB COC(=O)c1cc(S(=O)(=O)Cl)ccc1Br 59261947 VTKLAUKULKOFHH-UHFFFAOYSA-N 313.556 2.163 70 40 DEIB CC(C)COCc1c(S(=O)(=O)Cl)cnn1C(F)F 408716172 JOXWBIHOKZLZSU-UHFFFAOYSA-N 302.730 2.378 70 40 DEIB COc1cc(CNC(=O)[C@@H]2CCCN(C)C2)ccc1OC(C)C 216911720 UHKKDKRCBMJVQP-OAHLLOKOSA-N 320.433 2.440 70 40 DEIB CC(=O)N1CCC(Cc2ccc(S(=O)(=O)Cl)cc2)CC1 100224110 XWJPEXMKNZPEKM-UHFFFAOYSA-N 315.822 2.415 70 40 DEIB C[C@](O)(CNC(=O)[C@@H]1CCOC1)c1cc2ccccc2s1 217508825 MPTKQTSDHUZHNJ-WBMJQRKESA-N 305.399 2.262 70 40 DEIB CCOc1ccc(CCCNC(=O)C2CCN(C)CC2)cc1 216923890 KMQQRPFMOBHDCO-UHFFFAOYSA-N 304.434 2.476 70 40 DEIB Cc1cccc2c(N3CCC[C@H]3CN3CCOCC3)ncnc12 160391950 XSUYUOZMMKFQMU-HNNXBMFYSA-N 312.417 2.239 70 40 DEIB Cc1ccccc1-c1nnc([C@@H]2CCCN(S(C)(=O)=O)C2)o1 216645776 SFQYPNMALBDUMR-GFCCVEGCSA-N 321.402 2.184 70 40 DEIB CCCOc1ccc(S(=O)(=O)Cl)cc1C(=O)N(C)C 103612819 HDLMTFLLUWFGOR-UHFFFAOYSA-N 305.783 2.105 70 40 DEIB COc1ccc(Nc2cc(N3CCN(C)CC3)nc(C)n2)cc1 216849690 WVZWSMXNRUBPHY-UHFFFAOYSA-N 313.405 2.289 70 40 DEIB CC[C@@H](C(=O)NCC(=O)Nc1cccnc1)c1ccc(F)cc1 159627813 NXASLZZARVWJFS-OAHLLOKOSA-N 315.348 2.469 70 40 DEIB CSc1ccccc1C(=O)NCC[C@H](O)C1CCOCC1 217916859 DIQAZQRSZVDYGQ-AWEZNQCLSA-N 309.431 2.316 70 40 DEIB O=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1OC(F)(F)F 143763140 QLMRBNVIAVVCSE-UHFFFAOYSA-N 305.617 2.421 70 40 DEIB O=C(NCC[C@@H](O)C1CCOCC1)C12CC3CC(CC(C3)C1)C2 217918123 ZSOUZRRJSITYJC-MUGCCGGLSA-N 321.461 2.497 70 40 DEIB Cc1cnc(C(=O)N2CCC3(CC2)OC(=O)c2ccccc23)cn1 217532673 FQJAZVQYERLGNP-UHFFFAOYSA-N 323.352 2.087 70 40 DEIB Cc1cc(C(=O)N2CC[C@H](n3cc(-c4ccccc4)nn3)C2)no1 217653864 DKULVZNVNFHAEZ-AWEZNQCLSA-N 323.356 2.329 70 40 DEIB O=[N+]([O-])c1cc(F)c(Br)cc1S(=O)(=O)Cl 100550147 MHSFBRRLRRIOHS-UHFFFAOYSA-N 318.507 2.424 70 40 DEIB CC(C)n1cc(S(=O)(=O)Cl)c(COCC(F)(F)F)n1 408716371 MBVWKDSLXIJGDB-UHFFFAOYSA-N 320.720 2.470 70 40 DEIB COc1ccccc1-c1nnc([C@H]2CCCN(C(C)=O)C2)o1 216651556 RPFSUUGMVHQMBZ-LBPRGKRZSA-N 301.346 2.471 70 40 DEIB CC(C)OCc1c(S(=O)(=O)Cl)cnn1CC(F)(F)F 408716547 OCVMWQMEPMZZEP-UHFFFAOYSA-N 320.720 2.298 70 40 DEIB O=C(c1cn[nH]c1)N1CCN(c2ccc(C(F)(F)F)cc2)CC1 160365027 GDAUQAMHASLPKC-UHFFFAOYSA-N 324.306 2.391 70 40 DEIB COCc1csc(NC(=O)N[C@H](C)Cc2cc(C)[nH]n2)n1 161363352 DGJOHKUXPFLCTN-MRVPVSSYSA-N 309.395 2.074 70 40 DEIB CCN1C(=O)CS[C@H]1c1cn(Cc2ccc(C)cc2)nn1 216753202 AOIASPYQGPWXJD-HNNXBMFYSA-N 302.403 2.229 70 40 DEIB Cc1ccccc1C(=O)NC1CCN(Cc2nccn2C)CC1 160787981 UFLYBFJMHWDSTG-UHFFFAOYSA-N 312.417 2.123 70 40 DEIB COC(=O)c1ccc(C(F)(F)F)cc1S(=O)(=O)Cl 59389901 VEWNEVHCUIMOSE-UHFFFAOYSA-N 302.657 2.420 70 40 DEIB in-vitro CCN1C(=O)CS[C@@H]1c1cn(Cc2ccc(C)cc2)nn1 216753150 AOIASPYQGPWXJD-OAHLLOKOSA-N 302.403 2.229 70 40 DEIB CO[C@@H](CNC(=O)c1cccn(C)c1=O)c1ccccc1Cl 218312683 IJZLKLWXNYXZTL-AWEZNQCLSA-N 320.776 2.156 70 40 DEIB CCn1c(C(C)C)nc2c(S(=O)(=O)Cl)cccc2c1=O 256050242 DGUHKNJJOVHYSL-UHFFFAOYSA-N 314.794 2.467 70 40 DEIB CN1CCC(CC(=O)NCc2ccccc2-n2ccnc2)CC1 216901088 QBWAMSCYDZYKSP-UHFFFAOYSA-N 312.417 2.220 70 40 DEIB CCN(CC)C(=O)c1cc(S(=O)(=O)Cl)ccc1OC 100026400 NGZUDMXSAPAOIJ-UHFFFAOYSA-N 305.783 2.105 70 40 DEIB O=C1CCC(=O)N1c1cccc2c(S(=O)(=O)Cl)cccc12 95698158 CQGIZLSTQJUPFU-UHFFFAOYSA-N 323.757 2.421 70 40 DEIB CN(C)C(=O)Sc1ccc(S(=O)(=O)F)cc1[N+](=O)[O-] 104162079 CXIDFHUPDZUYPR-UHFFFAOYSA-N 308.312 2.027 70 40 DEIB COc1ccc(Cl)cc1-n1cc(S(=O)(=O)Cl)cn1 100637377 HHKCSNFVESYDSD-UHFFFAOYSA-N 307.158 2.462 70 40 DEIB in-vitro CNC(=O)Nc1cc(F)c(I)c(F)c1 160895545 XBVPXGRZBJQLNG-UHFFFAOYSA-N 312.057 2.321 70 40 DEIB Cc1nnsc1C(=O)NCCn1ccc(-c2ccsc2)n1 217886282 VVLUBCBFRZSTIS-UHFFFAOYSA-N 319.415 2.202 70 40 DEIB CCc1nc(-c2ccc(OC)c(S(=O)(=O)Cl)c2)no1 59826051 FVGMRTLQLKVFSV-UHFFFAOYSA-N 302.739 2.235 70 40 DEIB Cn1cccc1[C@@H](O)CCNC(=O)c1cc(-c2ccco2)on1 217934563 UAGSIQIWYSKPQF-ZDUSSCGKSA-N 315.329 2.127 70 40 DEIB CCCNC(=O)c1ccccc1NC(=O)C1CCN(C)CC1 216920734 KIXCYQITUAZHLS-UHFFFAOYSA-N 303.406 2.107 70 40 DEIB O=C(N1CCc2oncc2C1)C1(c2ccccc2)CCOCC1 217692515 KBEGJUBICJVRFW-UHFFFAOYSA-N 312.369 2.308 70 40 DEIB CC(C)Cn1ncc(S(=O)(=O)Cl)c1Br 408716341 LTDXTCOKMMCWMW-UHFFFAOYSA-N 301.593 2.229 70 40 DEIB CCOc1ccccc1Nc1cc(N2CCN(C)CC2)ncn1 216847382 ANSHGEUMBAXXES-UHFFFAOYSA-N 313.405 2.371 70 40 DEIB COc1ccc(CC(=O)NCCC2CCN(C)CC2)cc1OC 216930428 KGRPELZQLPCNCO-UHFFFAOYSA-N 320.433 2.094 70 40 DEIB COC(=O)CS[C@H]1CCN(C(=O)/C=C/c2ccccc2)C1 217552722 DYIABBGYYZVXCX-NPQIQWPPSA-N 305.399 2.207 70 40 DEIB COc1ccc(CNC(=O)NCCSC2CCOCC2)cc1 217708493 WXMVJSGUPLJLMB-UHFFFAOYSA-N 324.446 2.407 70 40 DEIB COc1ccccc1O[C@H](C)C(=O)NCCC1CCN(C)CC1 217031881 XVZPAHLRCXTBIU-CQSZACIVSA-N 320.433 2.311 70 40 DEIB Nc1cccc(CC(=O)Nc2ccc(S(=O)(=O)F)cc2)c1 100478518 XDLUQOQZYRVJSW-UHFFFAOYSA-N 308.334 2.108 70 40 DEIB CCOC(=O)c1cc(S(C)(=O)=O)cn1Cc1ccccc1 217753800 SUJUDXHTRDPMPO-UHFFFAOYSA-N 307.371 2.117 70 40 DEIB Cc1cccc(NCCNC(=O)[C@H]2OCCc3ccccc32)n1 161121569 ZXJJXOCMZQSNIU-KRWDZBQOSA-N 311.385 2.232 70 40 DEIB O=C(NCC[C@@H](O)C1CCOCC1)c1ccc(F)cc1Cl 217917430 ZUASHCTYROASLI-CQSZACIVSA-N 315.772 2.387 70 40 DEIB CC[C@@H](C(=O)NCC[C@H](O)C1CCOCC1)c1ccccc1 217916090 NTSDBTFPDBJIEE-SJORKVTESA-N 305.418 2.474 70 40 DEIB C[C@](O)(CNC(=O)[C@H]1CCOC1)c1cc2ccccc2s1 217508961 MPTKQTSDHUZHNJ-LRDDRELGSA-N 305.399 2.262 70 40 DEIB CN1CCC[C@H](C(=O)Nc2ccccc2C(=O)N2CCCC2)C1 216908014 MDYUWFCVILHVKX-AWEZNQCLSA-N 315.417 2.203 70 40 DEIB CCCn1c(C)nnc1CN1CCN(c2cc(C)ccn2)CC1 161411826 VWNSMOKRPGEMAC-UHFFFAOYSA-N 314.437 2.022 70 40 DEIB COc1ccc(CCCNC(=O)CC2CCN(C)CC2)cc1 216898970 CQHYKEOFZRQKTA-UHFFFAOYSA-N 304.434 2.476 70 40 DEIB O=c1ccc(-c2ccc(Cl)c(S(=O)(=O)Cl)c2)n[nH]1 100149659 IDOWETBVRCBCDS-UHFFFAOYSA-N 305.142 2.018 70 40 DEIB COc1ccc(S(=O)(=O)Nc2nc(C)cc(Cl)n2)cc1 217396924 PNUCVDXRQCZTGV-UHFFFAOYSA-N 313.766 2.248 70 40 DEIB C[C@@](O)(CNS(=O)(=O)C1CC1)c1cc2ccccc2s1 217510696 QFKHRQIGGWJKQR-CQSZACIVSA-N 311.428 2.191 70 40 DEIB O=C(NCCC1=CCCC1)N1CCN(Cc2ccccn2)CC1 160938817 IHNSYLYDGZBVNV-UHFFFAOYSA-N 314.433 2.409 70 40 DEIB COC(=O)c1ccc(C(=O)NCCSC2CCOCC2)cc1 217701039 FPBCMOFSBRHPGP-UHFFFAOYSA-N 323.414 2.115 70 40 DEIB O=C(OCc1ccccc1)N1CC[C@H](CS(=O)(=O)Cl)C1 100633377 MRLVZWQKSRFTLG-LBPRGKRZSA-N 317.794 2.214 70 40 DEIB O=C(c1ccno1)N1CCC[C@H](Cc2nc(C3CC3)no2)C1 217804853 YNJHIULHXPTQOM-SNVBAGLBSA-N 302.334 2.030 70 40 DEIB O=S(=O)(Cl)c1cc2c(c(S(=O)(=O)Cl)c1)CCC2 101475906 UXKJBCJIXQSFLK-UHFFFAOYSA-N 315.199 2.030 70 40 DEIB O=C(O)c1cc(F)cc(S(=O)(=O)Cl)c1Br 100505046 MINRMMAOSLWBFK-UHFFFAOYSA-N 317.519 2.214 70 40 DEIB C[C@@](O)(CNC(=O)[C@@H]1CCOC1)c1cc2ccccc2s1 217508752 MPTKQTSDHUZHNJ-MLGOLLRUSA-N 305.399 2.262 70 40 DEIB Cc1nn(-c2ccc(S(=O)(=O)Cl)cc2)c(C)c1[N+](=O)[O-] 103695097 JOJQIJVHQZLCCQ-UHFFFAOYSA-N 315.738 2.325 70 40 DEIB CCN1C(=O)CS[C@H]1c1cn(Cc2ccccc2F)nn1 216753635 HESXQCCDUJXIJL-AWEZNQCLSA-N 306.366 2.059 70 40 DEIB Cn1c(C2CCC2)nc2ccc(S(=O)(=O)Cl)cc2c1=O 256054709 XLOBBSGFPAERMS-UHFFFAOYSA-N 312.778 2.129 70 40 DEIB Cc1cc(NC(=O)C2CCN(C)CC2)ccc1N1CCCC1=O 216924343 UPWPSTVLTOMSQJ-UHFFFAOYSA-N 315.417 2.402 70 40 DEIB O=C(c1cccnc1)N1CC[C@@H](n2cc(-c3ccccc3)nn2)C1 217653459 YQXPIUQGJJVHEO-MRXNPFEDSA-N 319.368 2.427 70 40 DEIB O=C(Cc1ccsc1)NC[C@H](O)c1ccc2c(c1)CCO2 217584413 RGPALZMGLVTLDM-AWEZNQCLSA-N 303.383 2.075 70 40 DEIB Cc1nc(NC(=O)[C@H]2CC[C@H](Cn3cnnn3)CC2)sc1C 218113914 UJTIVNMNXFUJGL-TXEJJXNPSA-N 320.422 2.192 70 40 DEIB O=C(NCCC1=CCCCC1)[C@H]1CC[C@H](Cn2cnnn2)CC1 217972122 WMQBXOPJGZXDPD-IYBDPMFKSA-N 317.437 2.486 70 40 DEIB O=C(NCCSC1CCOCC1)NCCc1ccccc1 217707832 KFTCJUAQUTVMEX-UHFFFAOYSA-N 308.447 2.441 70 40 DEIB COc1ccc(C(=O)NCC[C@@H](O)c2cccn2C)cc1F 217939224 SFAZAVYQWFADIB-CQSZACIVSA-N 306.337 2.026 70 40 DEIB CC[C@@H](C)OCc1nn(CC(F)F)cc1S(=O)(=O)Cl 408715485 SLYCVCKFTYOFAH-SSDOTTSWSA-N 316.757 2.391 70 40 DEIB COC(=O)c1cccc(NC(=O)CC2CCN(C)CC2)c1C 216895231 YQCAYTYDUYVBPU-UHFFFAOYSA-N 304.390 2.452 70 40 DEIB COC1CCN(C2CCN(C(=O)[C@H]3CC=CCC3)CC2)CC1 217761310 JXUCUCMSUGPQNW-HNNXBMFYSA-N 306.450 2.445 70 40 DEIB Cc1cn2nc(C(=O)N[C@H]3CCCc4ccccc43)cc2c(=O)[nH]1 217474106 ZVEUIEZUZSEDIE-AWEZNQCLSA-N 322.368 2.138 70 40 DEIB CCCOCc1c(S(=O)(=O)Cl)cnn1CC(F)(F)F 408715818 FCRZOHOBPPXARX-UHFFFAOYSA-N 320.720 2.300 70 40 DEIB CCOC(=O)c1cc(S(=O)(=O)Cl)cc([N+](=O)[O-])c1C 59262037 KBQVBSSPORRFJQ-UHFFFAOYSA-N 307.711 2.007 70 40 DEIB in-vitro COC(=O)c1ccc(S(=O)(=O)Cl)c(Br)c1 100650080 GGXLSRNDKBVRPY-UHFFFAOYSA-N 313.556 2.163 70 40 DEIB in-vitro CC(C)n1cc(S(=O)(=O)Cl)c(COCC(F)F)n1 408715763 DJFKLJDGSOUCFZ-UHFFFAOYSA-N 302.730 2.173 70 40 DEIB Cc1cccc2c(N3CCC[C@@H]3CN3CCOCC3)ncnc12 160391821 XSUYUOZMMKFQMU-OAHLLOKOSA-N 312.417 2.239 70 40 DEIB O=[N+]([O-])c1ccc(Br)cc1S(=O)(=O)Cl 100585653 WMYYMEYHUJWJLF-UHFFFAOYSA-N 300.517 2.285 70 40 DEIB in-vitro O=[N+]([O-])c1cc(Br)ccc1S(=O)(=O)Cl 100574638 FYVZBWPPMOFMPS-UHFFFAOYSA-N 300.517 2.285 70 40 DEIB COc1ccc([C@@H](C)NC(=O)[C@@H]2CCCN(C)C2)cc1OC 216914675 BGLWDBPPYGQJSG-TZMCWYRMSA-N 306.406 2.223 70 40 DEIB CC1(C)O[C@@H]2C(=O)C[C@@H](C(C)(C)O[SiH2]C(C)(C)C)[C@@H]2O1 216513334 SEDZFMTWQONWIJ-ADEWGFFLSA-N 300.471 2.193 70 40 DEIB Cc1ccccc1-c1nnc(C2CCN(S(C)(=O)=O)CC2)o1 216631102 KKMSOMKHPSKGCH-UHFFFAOYSA-N 321.402 2.184 70 40 DEIB Cc1nn(-c2ccc(S(=O)(=O)Cl)cc2)cc1[N+](=O)[O-] 103695092 MUSGOAMQIAAKCX-UHFFFAOYSA-N 301.711 2.016 70 40 DEIB Cc1ccc(NC(=O)[C@H]2CCCN(C)C2)cc1N1CCCC1=O 216918221 ZKVPKPFNXJXWFJ-AWEZNQCLSA-N 315.417 2.402 70 40 DEIB O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)Cl)ccc21 32098673 UDFCHANCMRCOQT-UHFFFAOYSA-N 306.726 2.390 70 40 DEIB O=C(NC[C@H]1C[C@@H]2C=C[C@H]1C2)[C@H]1CCCN(c2ncccn2)C1 218063836 UUOJGTNVRHNESQ-FXUDXRNXSA-N 312.417 2.021 70 40 DEIB COC(=O)c1ccc(C(=O)NCC[C@@H](O)c2ccsc2)cc1 217530120 NFLBAONJUWAFEI-CQSZACIVSA-N 319.382 2.388 70 40 DEIB CN1CCC[C@H](C(=O)Nc2ccc(N3CCCC3=O)cc2)C1 216915601 BFRIEMRXMSBBLM-ZDUSSCGKSA-N 301.390 2.094 70 40 DEIB CCOc1ccc(Nc2cc(N3CCN(C)CC3)ncn2)cc1 216847428 PPCSOGPOFCUSHN-UHFFFAOYSA-N 313.405 2.371 70 40 DEIB CC(C)CCn1cnc2ccc(S(=O)(=O)Cl)cc2c1=O 256054278 VSBYKXVJUNSBGM-UHFFFAOYSA-N 314.794 2.370 70 40 DEIB Cc1cc(C(=O)NCCn2ccc(-c3ccsc3)n2)no1 217887050 WJHRJHHWIKJDLV-UHFFFAOYSA-N 302.359 2.338 70 40 DEIB COC(=O)c1sccc1S(=O)(=O)N1[C@H]2C=CC[C@H]1CC2 218759841 CXWCINWCQNQTRG-UWVGGRQHSA-N 313.400 2.016 70 40 DEIB COc1ccccc1-c1nnc(C2CCN(C(C)=O)CC2)o1 216634082 KRAUKGLOMXQEFT-UHFFFAOYSA-N 301.346 2.471 70 40 DEIB CN(CC(F)(F)F)C(=O)Cn1nc(C2CC2)nc1C1CC1 161433587 LHYDPTYTEUJLEE-UHFFFAOYSA-N 302.300 2.054 70 40 DEIB O=C(NCC[C@@H](O)C1CCOCC1)Nc1c(F)cccc1F 217929335 RKOSRYQUPBALEA-CYBMUJFWSA-N 314.332 2.264 70 40 DEIB Cn1cccc1[C@H](O)CCNC(=O)Cc1ccccc1Cl 217934099 NFRPBOPSJBFPLK-OAHLLOKOSA-N 306.793 2.461 70 40 DEIB COc1ccc(-c2nnc([C@@H]3CCCN(C(C)=O)C3)o2)cc1 216656063 LZLWQVKGQWVATE-CYBMUJFWSA-N 301.346 2.471 70 40 DEIB Nc1ccc(CCC(=O)Nc2ccc(S(=O)(=O)F)cc2)cc1 100482149 JXJQKANNHUOREN-UHFFFAOYSA-N 322.361 2.498 70 40 DEIB O=C(NCC[C@H](O)C1CCOCC1)c1ccc(F)cc1Cl 217917350 ZUASHCTYROASLI-AWEZNQCLSA-N 315.772 2.387 70 40 DEIB O=[N+]([O-])c1ccc(Cl)cc1OS(=O)(=O)C(F)(F)F 247334099 QCAWIUBRXIWAQT-UHFFFAOYSA-N 305.617 2.477 70 40 DEIB CCN(CC)C(=O)COc1ccc(S(=O)(=O)Cl)cc1C 100010224 RASYOLOOGBADAP-UHFFFAOYSA-N 319.810 2.170 70 40 DEIB Cc1ncsc1C(=O)Nc1cnn(CC2CCOCC2)c1 218232467 MWFBUQGMHMGKGD-UHFFFAOYSA-N 306.391 2.327 70 40 DEIB CN1C(=O)CS[C@@H]1c1cn(Cc2ccccc2Cl)nn1 216751385 QJBNHQPEGQQALZ-CYBMUJFWSA-N 308.794 2.184 70 40 DEIB Cc1cccc(-c2noc(C3CCN(S(C)(=O)=O)CC3)n2)c1 216670515 JHIUDGKUCRIUPV-UHFFFAOYSA-N 321.402 2.184 70 40 DEIB CS(=O)(=O)c1ccc(CCC(=O)N2[C@H]3C=CC[C@H]2CC3)cc1 218715926 ACJWOZHEDYXREA-GJZGRUSLSA-N 319.426 2.342 70 40 DEIB C[C@H]1CN(C(=O)Nc2ccc(-c3ncn(C)n3)cc2)C[C@@H](C)O1 161385430 MOUNWSZLWWROLC-TXEJJXNPSA-N 315.377 2.123 70 40 DEIB Cc1ccc(C(=O)NC2CCN(Cc3nccn3C)CC2)s1 160882652 WEDBCHHKLYSXEY-UHFFFAOYSA-N 318.446 2.184 70 40 DEIB O=[N+]([O-])c1cc(S(=O)(=O)Cl)c(F)cc1Br 389585169 KCOKAVUWZUOEQU-UHFFFAOYSA-N 318.507 2.424 70 40 DEIB Cc1nnc(OS(=O)(=O)C(F)(F)F)c2cc3occc3n12 59531200 VOLLAUBKWPNAMS-UHFFFAOYSA-N 321.236 2.012 70 40 DEIB COC(=O)c1ccc(C(=O)OC)c(-c2ccc(C(=O)OC)o2)c1 216772094 VOOVBCBWBHZWIQ-UHFFFAOYSA-N 318.281 2.306 70 40 DEIB O=[N+]([O-])c1ccc(CS(=O)(=O)Cl)c(Br)c1 100759226 GRIJBAUQEJVSMF-UHFFFAOYSA-N 314.544 2.426 70 40 DEIB CCOCC(=O)N(Cc1cc(C2CC2)n(C)n1)Cc1ccco1 217894513 RCOORNYJNHJLTC-UHFFFAOYSA-N 317.389 2.456 70 40 DEIB CN(C)C(=O)c1ccc2c(c1)-c1ccccc1S(=O)(=O)N2C 216890612 YVVDIHOTJPMEFI-UHFFFAOYSA-N 316.382 2.194 70 40 DEIB CCN1C(=O)CS[C@H]1c1cn(Cc2cccc(C)c2)nn1 216753079 TVOHSQUJZSPTOM-HNNXBMFYSA-N 302.403 2.229 70 40 DEIB Cn1cccc1[C@H](O)CCNC(=O)CCc1ccccc1F 217939603 CUXZTZCRDLVJCE-MRXNPFEDSA-N 304.365 2.337 70 40 DEIB CNC(=O)c1cc(C)c2c(c1)-c1ccccc1S(=O)(=O)N2C 216891577 QNNCOVSZKCEHAZ-UHFFFAOYSA-N 316.382 2.160 70 40 DEIB O=[N+]([O-])c1ccc(Cl)c(OS(=O)(=O)C(F)(F)F)c1 247329683 OMJYRPHNILGFBW-UHFFFAOYSA-N 305.617 2.477 70 40 DEIB COc1cccc(O[C@@H](C)C(=O)NCCC2CCN(C)CC2)c1 217024758 TUBRZQGLLQHDSK-AWEZNQCLSA-N 320.433 2.311 70 40 DEIB COc1ccc(-c2nnc([C@H]3CCCN(C(C)=O)C3)o2)cc1 216656111 LZLWQVKGQWVATE-ZDUSSCGKSA-N 301.346 2.471 70 40 DEIB O=S(=O)(OCC(F)(F)[C@H](F)C(F)(F)F)C(F)(F)F 103624133 JOLFVVVFBMKDHX-REOHCLBHSA-N 314.125 2.388 70 40 DEIB COc1cccc(-c2nnc(C3CCN(C(C)=O)CC3)o2)c1 216635273 FLNQWKFSVHKCMX-UHFFFAOYSA-N 301.346 2.471 70 40 DEIB O=C(NC(=S)N1CCOCC1)[C@@]12CC[C@@H]3C[C@@H](C[C@@H](C3)C1)C2 217479983 UMSXWPSYLFTPBQ-ZZNDEYBLSA-N 322.474 2.326 70 40 DEIB CCCC(=O)N1CCC(c2nnc(-c3cnc(C)nc3)o2)CC1 216637711 RLWUUCZXTRMDIZ-UHFFFAOYSA-N 315.377 2.341 70 40 DEIB O=C(COc1ccc(S(=O)(=O)Cl)cc1)N1CCCCC1 100010251 NQRBYAYHUIUJKX-UHFFFAOYSA-N 317.794 2.005 70 40 DEIB O=C(CCc1ccc(S(=O)(=O)Cl)cc1)N1CCCC1 100010288 AQPDTGLUSVUTJU-UHFFFAOYSA-N 301.795 2.169 70 40 DEIB FC(F)(F)c1csc(N2CCC[C@H]2CN2CCOCC2)n1 160415447 XOEUVBYIKIIECD-JTQLQIEISA-N 321.368 2.463 70 40 DEIB CCOC(=O)c1cccc(NC(=O)[C@@H]2CCCN(C)C2)c1C 216913098 LIXLOBMSQZCAOQ-CYBMUJFWSA-N 304.390 2.452 70 40 DEIB C[C@H]1C[C@H](C)CN(CCCNC(=O)CC2CCN(C)CC2)C1 216899134 LUBOKIDPKMKXBF-HOTGVXAUSA-N 309.498 2.203 70 40 DEIB CCOc1ccc(-c2nc(C)no2)cc1S(=O)(=O)Cl 59826023 JARJXPMNVIAWMP-UHFFFAOYSA-N 302.739 2.371 70 40 DEIB Cc1ccc(-c2nnc([C@@H]3CCCN(S(C)(=O)=O)C3)o2)cc1 216647972 SWBXAAVZBZMHMN-CYBMUJFWSA-N 321.402 2.184 70 40 DEIB CCN1C(=O)CS[C@H]1c1cn(Cc2ccccc2C)nn1 216752972 YBCJZJPSILRPOA-HNNXBMFYSA-N 302.403 2.229 70 40 DEIB C[C@H](Oc1ccc(F)cc1)C(=O)NCCC1CCN(C)CC1 216946195 ONNYSNTYUCLUFW-ZDUSSCGKSA-N 308.397 2.441 70 40 DEIB COc1nn(C)cc1C(=O)NC[C@H](OC)c1ccccc1Cl 218312855 LVIPOXWYGZQBBR-ZDUSSCGKSA-N 323.780 2.200 70 40 DEIB CCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(C)C1 216909431 PCGBPYREZADQOJ-CYBMUJFWSA-N 303.406 2.107 70 40 DEIB Cn1cccc1[C@H](O)CCNS(=O)(=O)/C=C/c1ccccc1 217941104 DTMOKLRYXAZGAJ-QSOAKEGCSA-N 320.414 2.039 70 40 DEIB Cn1cccc1[C@@H](O)CCNC(=O)CCc1ccccc1F 217939680 CUXZTZCRDLVJCE-INIZCTEOSA-N 304.365 2.337 70 40 DEIB COc1cc(S(=O)(=O)Cl)ccc1-n1nc(C)cc1C 103695117 WHDRKGPFOHBMEU-UHFFFAOYSA-N 300.767 2.425 70 40 DEIB O=C(NCC[C@H](O)C1CCOCC1)c1nc2ccccc2s1 217917526 VIYRFYQDAJNMEF-ZDUSSCGKSA-N 320.414 2.204 70 40 DEIB CCCOCc1nn(CC(F)F)cc1S(=O)(=O)Cl 408715158 CMMOGEXGPLFEMX-UHFFFAOYSA-N 302.730 2.002 70 40 DEIB Cc1nccn1-c1ccccc1CNC(=O)[C@H]1CCCN(C)C1 216914370 KUAJQPAVPGJFLP-INIZCTEOSA-N 312.417 2.139 70 40 DEIB COc1cc(S(=O)(=O)Cl)ccc1-n1cc(Cl)cn1 103695124 UCGHKRVUESNCRN-UHFFFAOYSA-N 307.158 2.462 70 40 DEIB Cc1cccc(-c2noc([C@H]3CCCN(S(C)(=O)=O)C3)n2)c1 216671352 KFTJPGGKRRDSSK-ZDUSSCGKSA-N 321.402 2.184 70 40 DEIB COc1ccccc1NC(=O)Cc1cc(OC)c(OC)cc1N 217672672 UQBCIWIZAQUJIA-UHFFFAOYSA-N 316.357 2.476 70 40 DEIB CCCCn1cc(S(=O)(=O)Cl)c(COCC(F)F)n1 408717106 VUKXNMARKCPULL-UHFFFAOYSA-N 316.757 2.392 70 40 DEIB CCOC(=O)[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)CC1 100030522 FKPYEDFRKMRJBL-SSDOTTSWSA-N 302.270 2.100 70 40 DEIB in-vitro COC(=O)CS[C@@H]1CCN(C(=O)/C=C/c2ccccc2)C1 217552636 DYIABBGYYZVXCX-HSBSLETESA-N 305.399 2.207 70 40 DEIB CCCNC(=O)c1ccccc1NC(=O)CC1CCN(C)CC1 216895887 MIEKEFQXNVPFSS-UHFFFAOYSA-N 317.433 2.497 70 40 DEIB CC[C@@H](C(=O)N1CC(N2C(=O)CSC2=O)C1)c1ccccc1 217743433 JYNVUXHDUMCFAV-CYBMUJFWSA-N 318.398 2.086 70 40 DEIB COc1ccc(S(=O)(=O)Cl)cc1C(=O)N1CCCCC1 100026413 WVEYBKZFFUVXKC-UHFFFAOYSA-N 317.794 2.249 70 40 DEIB O=C(OCc1ccccc1)N1CCC[C@H]1CS(=O)(=O)Cl 59061815 WFSXSKWRWQOOAY-LBPRGKRZSA-N 317.794 2.356 70 40 DEIB in-vitro O=[N+]([O-])c1cc(S(=O)(=O)Cl)c(Br)cc1F 100648692 GCNKSIIVJIIPLH-UHFFFAOYSA-N 318.507 2.424 70 40 DEIB in-vitro CCOC(=O)c1ccc2c(c1)[nH]c(=O)c(=O)n2C1CCCCC1 217339171 WAQGHNSCWJDLEL-UHFFFAOYSA-N 316.357 2.372 70 40 DEIB CCOC(=O)COc1ccc(S(=O)(=O)Cl)cc1Cl 59058350 STHJSUZWQUTNKZ-UHFFFAOYSA-N 313.158 2.209 70 40 DEIB CC(C)c1cc(=O)n(CC(=O)N[C@H](C)c2cccs2)cn1 160733548 PNEZCDMQVHPUGT-LLVKDONJSA-N 305.403 2.306 70 40 DEIB COc1ccc(C(=O)NCC[C@H](O)c2cccn2C)cc1F 217939321 SFAZAVYQWFADIB-AWEZNQCLSA-N 306.337 2.026 70 40 DEIB CC(C)c1cc(=O)n(CC(=O)N[C@@H](C)c2cccs2)cn1 160733425 PNEZCDMQVHPUGT-NSHDSACASA-N 305.403 2.306 70 40 DEIB Cn1cccc1[C@H](O)CCNC(=O)c1cc(-c2ccco2)on1 217934487 UAGSIQIWYSKPQF-CYBMUJFWSA-N 315.329 2.127 70 40 DEIB COc1cc(S(=O)(=O)Cl)c(OC)cc1Br 100646567 SECOFIXVDWSDJB-UHFFFAOYSA-N 315.572 2.394 70 40 DEIB in-vitro CCCOCc1c(S(=O)(=O)Cl)cnn1CC(F)F 408716592 OOXRHDDISWWQQG-UHFFFAOYSA-N 302.730 2.002 70 40 DEIB COc1ccc(OCC(=O)n2cc(C(N)=O)c3ccccc32)cc1 216870982 CJYCOPWGVGJXIC-UHFFFAOYSA-N 324.336 2.468 70 40 DEIB COc1cccc(Nc2cc(N3CCN(C)CC3)nc(C)n2)c1 216849647 ICTJSJJSYALRRP-UHFFFAOYSA-N 313.405 2.289 70 40 DEIB CCOc1ccc(S(=O)(=O)Cl)cc1-c1noc(C)n1 59825948 LSQJELJKCDQAFI-UHFFFAOYSA-N 302.739 2.371 70 40 DEIB COc1ccc(C(=O)NCCn2ccnc2-c2cccnc2)cc1 217866334 KRDWAQWRBNINAB-UHFFFAOYSA-N 322.368 2.384 70 40 DEIB O=[N+]([O-])c1ccc(OCC(F)(F)F)c(S(=O)(=O)Cl)c1 59082014 AAYUZIDYPDQHLT-UHFFFAOYSA-N 319.644 2.463 70 40 DEIB CCCC(=O)N1CCC[C@H](c2nnc(-c3cnc(C)nc3)o2)C1 216658252 ITUYYCQIYYEXKP-LBPRGKRZSA-N 315.377 2.341 70 40 DEIB O=C(COc1cc(=O)[nH]c2ccccc12)Nc1nccs1 217438389 DYNWCUZVZATCRI-UHFFFAOYSA-N 301.327 2.002 70 40 DEIB CN1CCN(c2cc(Nc3ccc(F)cc3F)ncn2)CC1 216847056 AUHHWBGETYSJCR-UHFFFAOYSA-N 305.332 2.250 70 40 DEIB CCOC(=O)c1cccc(NC(=O)[C@H]2CCCN(C)C2)c1C 216913122 LIXLOBMSQZCAOQ-ZDUSSCGKSA-N 304.390 2.452 70 40 DEIB COC(=O)c1cc(S(=O)(=O)Cl)c(Br)s1 100573211 HXUWZYLONJCQHV-UHFFFAOYSA-N 319.585 2.225 70 40 DEIB O=[N+]([O-])c1cc(S(=O)(=O)Cl)ccc1OCC(F)(F)F 103694510 CSUXGEFETRAOCH-UHFFFAOYSA-N 319.644 2.463 70 40 DEIB CCOc1ccccc1CCCNC(=O)C1CCN(C)CC1 216922083 JKQISHAPPPFZCI-UHFFFAOYSA-N 304.434 2.476 70 40 DEIB CO[C@H](CNC(=O)c1cccn(C)c1=O)c1ccccc1Cl 218312750 IJZLKLWXNYXZTL-CQSZACIVSA-N 320.776 2.156 70 40 DEIB Cc1nc(Nc2cccc(F)c2)cc(N2CCN(C)CC2)n1 216848810 NERLAMJXLLIPGB-UHFFFAOYSA-N 301.369 2.420 70 40 DEIB C[C@@H]1C[C@@H](C)CN(CCCNC(=O)CC2CCN(C)CC2)C1 216899070 LUBOKIDPKMKXBF-HZPDHXFCSA-N 309.498 2.203 70 40 DEIB CC(C)NC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(C)C1 216907829 YFVCWHPKZVKKMJ-CYBMUJFWSA-N 303.406 2.105 70 40 DEIB CC1CCN(C(=O)c2cccc(S(=O)(=O)Cl)c2)CC1 100600883 IPPFGQVQSICAPH-UHFFFAOYSA-N 301.795 2.486 70 40 DEIB COc1ccc([C@@H](C)NC(=O)[C@H]2CCCN(C)C2)cc1OC 216914731 BGLWDBPPYGQJSG-OCCSQVGLSA-N 306.406 2.223 70 40 DEIB O=C(OCc1ccccc1)N1CCC[C@@H]1CS(=O)(=O)Cl 100611720 WFSXSKWRWQOOAY-GFCCVEGCSA-N 317.794 2.356 70 40 DEIB in-vitro COc1ccc(C(=O)n2cc(C(N)=O)c3ccccc32)cc1OC 216958769 OYUCBCWJMJXITL-UHFFFAOYSA-N 324.336 2.446 70 40 DEIB CCCn1cc(S(=O)(=O)Cl)c(COCC(F)F)n1 408717049 VGTBYNJEWNZALS-UHFFFAOYSA-N 302.730 2.002 70 40 DEIB CN1CCC[C@@H](C(=O)Nc2ccccc2C(=O)N2CCCC2)C1 216907982 MDYUWFCVILHVKX-CQSZACIVSA-N 315.417 2.203 70 40 DEIB Cc1c(S(=O)(=O)Cl)c(Br)nn1C(C)C 408716711 QDFYRIJHCPVNOT-UHFFFAOYSA-N 301.593 2.462 70 40 DEIB Cc1cc(C)c(Br)c(C(=O)NC(C)(C)C(N)=O)c1 160013677 FSCOUKIFFQOUJK-UHFFFAOYSA-N 313.195 2.060 70 40 DEIB CCOC(=O)c1cccc(NC(=O)C2CCN(C)CC2)c1C 216922186 XYOUAWLMNVTQAN-UHFFFAOYSA-N 304.390 2.452 70 40 DEIB COc1ccc(OC[C@H](C)NC(=O)CC2CCN(C)CC2)cc1 216899378 KVVIJFBDJIADSL-AWEZNQCLSA-N 320.433 2.311 70 40 DEIB CO[Si](CCc1ccc(S(=O)(=O)Cl)cc1)(OC)OC 169743183 NYIDSUMRGUILGR-UHFFFAOYSA-N 324.858 2.035 70 40 DEIB COc1ccc(S(=O)(=O)Cl)cc1C(=O)NCC(C)C 100026437 KNUQBEUOTCSDPF-UHFFFAOYSA-N 305.783 2.009 70 40 DEIB COc1ccc([C@H](C)NC(=O)[C@H]2CCCN(C)C2)cc1OC 216914756 BGLWDBPPYGQJSG-JSGCOSHPSA-N 306.406 2.223 70 40 DEIB Cc1ncc(-c2nnc([C@@H]3CCCN(C(=O)C(C)C)C3)o2)cn1 216663914 RPEMNNBLDJNTIW-GFCCVEGCSA-N 315.377 2.197 70 40 DEIB CCCCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(C)C1 216909502 XHSMOMBCUKSPNH-CQSZACIVSA-N 317.433 2.497 70 40 DEIB Cc1ncc(-c2nnc([C@H]3CCCN(C(=O)C(C)C)C3)o2)cn1 216663961 RPEMNNBLDJNTIW-LBPRGKRZSA-N 315.377 2.197 70 40 DEIB CCSCC(=O)Nc1nc(C)c(S(=O)(=O)Cl)s1 110749454 WHWFRZKFVXVPTO-UHFFFAOYSA-N 314.841 2.071 70 40 DEIB COc1ccc(NC(=O)Cc2cc(OC)c(OC)cc2N)cc1 217672446 MTDLJVTXAWPCNK-UHFFFAOYSA-N 316.357 2.476 70 40 DEIB O=C(Cn1cccc1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1 217661418 JULKAIJADLZOOB-INIZCTEOSA-N 321.384 2.220 70 40 DEIB CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1Br 59112865 HOZVMONOTHFUAN-UHFFFAOYSA-N 312.572 2.335 70 40 DEIB O=C(CCc1nc(-c2ccncc2)no1)NC[C@@H]1C[C@@H]2C=C[C@@H]1C2 218105541 KHOMWBVSOOWTDS-YUELXQCFSA-N 324.384 2.393 70 40 DEIB Cc1ccccc1-c1nnc([C@H]2CCCN(S(C)(=O)=O)C2)o1 216645817 SFQYPNMALBDUMR-LBPRGKRZSA-N 321.402 2.184 70 40 DEIB COc1ccc(S(=O)(=O)Cl)cc1CN(C)C(=O)C(C)C 110749350 VOEFUZQBIXYLEB-UHFFFAOYSA-N 319.810 2.237 70 40 DEIB COC(=O)c1cc(Br)ccc1S(=O)(=O)Cl 100435894 CQSLXZHFTVZPCN-UHFFFAOYSA-N 313.556 2.163 70 40 DEIB CCOC(=O)[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)CC1 100030518 FKPYEDFRKMRJBL-ZETCQYMHSA-N 302.270 2.100 70 40 DEIB in-vitro Cc1cc(-c2cccs2)nn1CCNC(=O)[C@H]1CCOC1 217875340 NBYNMYHXDJIMMM-LBPRGKRZSA-N 305.403 2.073 70 40 DEIB NC(=O)C[C@@H]1CCCN(C(=O)Nc2cc(F)c(F)c(F)c2)C1 160910356 DMPNIDDYKWEYNP-QMMMGPOBSA-N 315.295 2.223 70 40 DEIB O=S(=O)(NCC[C@H](O)c1ccsc1)c1cccs1 217535053 UGMBQJDTYCNCFD-JTQLQIEISA-N 303.430 2.212 70 40 DEIB CCc1cc(S(=O)(=O)Cl)ccc1OCC(=O)NC(C)C 110749246 BFAHTMJJMPHUIB-UHFFFAOYSA-N 319.810 2.080 70 40 DEIB O=C(NCCSC1CCOCC1)NCc1cccs1 217708830 IDWTZRYVGGCCDD-UHFFFAOYSA-N 300.449 2.460 70 40 DEIB O=C(c1ccno1)N1CCC[C@@H](Cc2nc(C3CC3)no2)C1 217804888 YNJHIULHXPTQOM-JTQLQIEISA-N 302.334 2.030 70 40 DEIB O=C(O)c1cc(S(=O)(=O)Cl)c(Br)s1 100573212 LCYRDCXUIXGVGL-UHFFFAOYSA-N 305.558 2.136 70 40 DEIB Cc1noc(C)c1C(=O)NC[C@@H]1CCCN(c2nccs2)C1 218151653 KENFEUNYEQYYBG-LBPRGKRZSA-N 320.418 2.394 70 40 DEIB CC[C@H](C)NC(=O)c1cc(S(=O)(=O)Cl)ccc1OC 100026445 GLJDUHVOXLQWBQ-QMMMGPOBSA-N 305.783 2.151 70 40 DEIB O=c1c2cccc(S(=O)(=O)Cl)c2nc2n1CCCCC2 256052260 MPHDEAGTUCFZHY-UHFFFAOYSA-N 312.778 2.050 70 40 DEIB O=C(OCc1ccccc1)N1CCCC[C@H]1CS(=O)(=O)F 536948676 CLVQKTFJCXYOIJ-ZDUSSCGKSA-N 315.366 2.477 70 40 DEIB CN1CCC[C@H](c2nc(CCCNC(=O)OC(C)(C)C)no2)C1 218377402 HJRIMOADGAKPHG-LBPRGKRZSA-N 324.425 2.336 70 40 DEIB O=C(N1CCc2cc(S(=O)(=O)Cl)ccc21)C(F)(F)F 100182527 HVXAIGDGDNQFMM-UHFFFAOYSA-N 313.684 2.066 70 40 DEIB O=[N+]([O-])c1cc(Br)cc(S(=O)(=O)Cl)c1 100626283 RCLOBSDZZNLOLF-UHFFFAOYSA-N 300.517 2.285 70 40 DEIB in-vitro Cc1ncncc1-c1nnc([C@@H]2CCCN(C(=O)C(C)C)C2)o1 216664366 JZHQQMXJZKSIHU-GFCCVEGCSA-N 315.377 2.197 70 40 DEIB O=C(c1ccccn1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1 217653755 CATQHMHOCPRFLO-HNNXBMFYSA-N 319.368 2.427 70 40 DEIB COCCCc1cc(O)nc(-c2ccc3c(c2)OCCO3)n1 217788832 KSAQHIIFELJDDR-UHFFFAOYSA-N 302.330 2.199 70 40 DEIB CCOc1ccc(NC(=O)NCC[C@H](O)C2CCOCC2)cc1 217929433 LYIVQPDSVDFTKJ-INIZCTEOSA-N 322.405 2.384 70 40 DEIB CC(C)(C)OC(=O)N1C[C@H]2CC[C@H]1[C@H](S(=O)(=O)Cl)C2 584905903 XVWDYULPQABXHM-LPEHRKFASA-N 309.815 2.343 70 40 DEIB O=[N+]([O-])c1cc(OS(=O)(=O)C(F)(F)F)c(F)cc1F 258840144 ZATQUEIKLSGBDO-UHFFFAOYSA-N 307.152 2.101 70 40 DEIB CCCOCc1nn(CC(F)(F)F)cc1S(=O)(=O)Cl 408715304 HNHIGJUDUCVLLA-UHFFFAOYSA-N 320.720 2.300 70 40 DEIB CC[C@@H]1CCCCN1CCCNC(=O)CC1CCN(C)CC1 216899259 DVXPJXWWYHCBFD-QGZVFWFLSA-N 309.498 2.489 70 40 DEIB CC[C@H](C(=O)N1CC(N2C(=O)CSC2=O)C1)c1ccccc1 217743357 JYNVUXHDUMCFAV-ZDUSSCGKSA-N 318.398 2.086 70 40 DEIB CN1CCC(c2nc(CCCNC(=O)OC(C)(C)C)no2)CC1 218377097 YVSCWVNMMKBFBE-UHFFFAOYSA-N 324.425 2.336 70 40 DEIB CCOc1ccc(NC(=O)NCC[C@@H](O)C2CCOCC2)cc1 217929506 LYIVQPDSVDFTKJ-MRXNPFEDSA-N 322.405 2.384 70 40 DEIB CCOc1ccc(-c2noc(C)n2)cc1S(=O)(=O)Cl 59826079 ZZOOVACLRBYJAN-UHFFFAOYSA-N 302.739 2.371 70 40 DEIB CCCn1cc(S(=O)(=O)Cl)c(COCC(F)(F)F)n1 408716342 LTVYGVHQRHTDNA-UHFFFAOYSA-N 320.720 2.300 70 40 DEIB CC[C@@H](C)NC(=O)c1cc(S(=O)(=O)Cl)ccc1OC 100026440 GLJDUHVOXLQWBQ-MRVPVSSYSA-N 305.783 2.151 70 40 DEIB CCCn1c(C)nc2ccc(S(=O)(=O)Cl)cc2c1=O 105659384 VVUCKOYRMVUNNL-UHFFFAOYSA-N 300.767 2.042 70 40 DEIB CC(C)OCc1nn(CC(F)F)cc1S(=O)(=O)Cl 408715449 PINIIEVUSCRXGE-UHFFFAOYSA-N 302.730 2.001 70 40 DEIB Brc1cccc(Cn2cc(C3OCCO3)nn2)c1 216748903 ATDMNAOTKKDIDA-UHFFFAOYSA-N 310.151 2.134 70 40 DEIB O=S(=O)(NCC[C@@H](O)c1ccsc1)c1cccs1 217535137 UGMBQJDTYCNCFD-SNVBAGLBSA-N 303.430 2.212 70 40 DEIB CC(C)COCc1nn(CC(F)F)cc1S(=O)(=O)Cl 408715608 WYTRQZOJBAJVHB-UHFFFAOYSA-N 316.757 2.248 70 40 DEIB COC(=O)c1ccc(Br)c(S(=O)(=O)Cl)c1 100252036 ZGWQJOHDTZYTQW-UHFFFAOYSA-N 313.556 2.163 70 40 DEIB Cc1nc(-c2cccnc2)sc1C(=O)NC1CCN(C)CC1 216843920 FGAVGOPEDKUTAX-UHFFFAOYSA-N 316.430 2.338 70 40 DEIB CN1C(=O)CS[C@H]1c1cn(Cc2ccc(Cl)cc2)nn1 216751645 OPQFEELWPCPCNT-ZDUSSCGKSA-N 308.794 2.184 70 40 DEIB COC(=O)c1nc(-c2ccc(C)cc2)oc1S(=O)(=O)Cl 105970372 HJWMEIWGCRGACO-UHFFFAOYSA-N 315.734 2.364 70 40 DEIB COc1ccc(-c2nnc(C3CCN(C(C)=O)CC3)o2)cc1 216636362 QUCBGQUVTSCXRJ-UHFFFAOYSA-N 301.346 2.471 70 40 DEIB Cn1cccc1[C@@H](O)CCNS(=O)(=O)/C=C/c1ccccc1 217941194 DTMOKLRYXAZGAJ-ISBHARSQSA-N 320.414 2.039 70 40 DEIB COc1ccc2c(c1)CCC[C@@]2(O)CNC(=O)c1ccoc1 218009210 QSXONSPYPOVAHK-QGZVFWFLSA-N 301.342 2.242 70 40 DEIB CN(C)c1cccc(C(=O)NCCSC2CCOCC2)c1 217700443 LDKUGKDMFHRYPI-UHFFFAOYSA-N 308.447 2.395 70 40 DEIB CN1C(=O)CS[C@@H]1c1cn(Cc2ccc(Cl)cc2)nn1 216751598 OPQFEELWPCPCNT-CYBMUJFWSA-N 308.794 2.184 70 40 DEIB Cc1ccc(C(=O)Nc2nnc(S(=O)(=O)Cl)s2)cc1 225298581 SYHHEHXLCDVFOF-UHFFFAOYSA-N 317.779 2.026 70 40 DEIB CCN1C(=O)CS[C@@H]1c1cn(Cc2ccccc2F)nn1 216753589 HESXQCCDUJXIJL-CQSZACIVSA-N 306.366 2.059 70 40 DEIB CC(=O)OCCc1ccc(OS(=O)(=O)C(F)(F)F)cc1 136169638 KQWGBWPGLDKICK-UHFFFAOYSA-N 312.265 2.021 70 40 DEIB CC[C@H]1CCCCN1CCCNC(=O)CC1CCN(C)CC1 216899294 DVXPJXWWYHCBFD-KRWDZBQOSA-N 309.498 2.489 70 40 DEIB Cc1nccn1-c1ccc(CNC(=O)C2CCN(C)CC2)cc1 216922773 VAAHLELBVMOPOY-UHFFFAOYSA-N 312.417 2.139 70 40 DEIB CCCC(=O)N1CCC[C@H](c2nnc(-c3cncnc3C)o2)C1 216660425 PONFGJCEEDNUCZ-LBPRGKRZSA-N 315.377 2.341 70 40 DEIB CCCCNC(=O)c1cc(S(=O)(=O)Cl)ccc1OC 100026432 GWAYFNMQIWBVIC-UHFFFAOYSA-N 305.783 2.153 70 40 DEIB COCc1csc(NC(=O)N[C@@H](C)Cc2cc(C)[nH]n2)n1 161363465 DGJOHKUXPFLCTN-QMMMGPOBSA-N 309.395 2.074 70 40 DEIB CCCCOCc1nn(CC(F)F)cc1S(=O)(=O)Cl 408715306 HODZITWXKGFSCN-UHFFFAOYSA-N 316.757 2.392 70 40 DEIB CCn1cc(S(=O)(=O)Cl)c(COCCC(F)(F)F)n1 408715882 GFDUHJLAEVOUSA-UHFFFAOYSA-N 320.720 2.300 70 40 DEIB COc1ccccc1O[C@@H](C)C(=O)NCCC1CCN(C)CC1 217031842 XVZPAHLRCXTBIU-AWEZNQCLSA-N 320.433 2.311 70 40 DEIB COc1ccc(C(=O)N2CCCCC2)cc1S(=O)(=O)Cl 103604141 UKWGUBPUSAEZOH-UHFFFAOYSA-N 317.794 2.249 70 40 DEIB CNCC(=O)Nc1nc2ccccc2n1-c1ccccc1OC 160633730 HCCSNXSVZYZBDR-UHFFFAOYSA-N 310.357 2.192 70 40 DEIB COC(=O)c1ccc(C(=O)NCC[C@H](O)c2ccsc2)cc1 217530034 NFLBAONJUWAFEI-AWEZNQCLSA-N 319.382 2.388 70 40 DEIB C[C@H]1C[C@@H](C)CN(CCCNC(=O)CC2CCN(C)CC2)C1 216899102 LUBOKIDPKMKXBF-IYBDPMFKSA-N 309.498 2.203 70 40 DEIB Cc1ccc(NC(=O)[C@@H]2CCCN(C)C2)cc1N1CCCC1=O 216918190 ZKVPKPFNXJXWFJ-CQSZACIVSA-N 315.417 2.402 70 40 DEIB Cc1ccc(N(CC(=N)N)S(=O)(=O)c2ccc(F)cc2)cc1 217352735 UGRVIUVDBKXNQA-UHFFFAOYSA-N 321.377 2.265 70 40 DEIB O=[N+]([O-])c1cc(OS(=O)(=O)C(F)(F)F)ccc1Cl 247338037 RLLWHZUSPOWPGT-UHFFFAOYSA-N 305.617 2.477 70 40 DEIB FC(F)(F)c1csc(N2CCC[C@@H]2CN2CCOCC2)n1 160415315 XOEUVBYIKIIECD-SNVBAGLBSA-N 321.368 2.463 70 40 DEIB Cc1ncc(-c2nnc(C3CCN(C(=O)C(C)C)CC3)o2)cn1 216640855 LPSFQBLZHWHYII-UHFFFAOYSA-N 315.377 2.197 70 40 DEIB O=c1c2cc(S(=O)(=O)Cl)ccc2nc2n1CCCCC2 218793640 HUUPNLJXUASALP-UHFFFAOYSA-N 312.778 2.050 70 40 DEIB C[C@@H](CC1CC1)NC(=O)N1CCN(Cc2ccccn2)CC1 160186199 QYVFYWUIPDTALS-AWEZNQCLSA-N 302.422 2.097 70 40 DEIB O=C(c1ccc(Cl)cc1)N1CC[C@@H](N2C(=O)CSC2=O)C1 217781555 UFVBFPBUOPWGNB-LLVKDONJSA-N 324.789 2.250 70 40 DEIB COc1cccc(O[C@H](C)C(=O)NCCC2CCN(C)CC2)c1 217024796 TUBRZQGLLQHDSK-CQSZACIVSA-N 320.433 2.311 70 40 DEIB CCc1ncnc(N2CCC[C@@H]2CN2C[C@H](C)O[C@H](C)C2)c1F 160504003 SLOQPOMNVGOCFV-HZSPNIEDSA-N 322.428 2.256 70 40 DEIB O=[N+]([O-])c1cc([N+](=O)[O-])c(Cl)c(S(=O)(=O)Cl)c1 102129657 LCUKMWXTTZXGHM-UHFFFAOYSA-N 301.063 2.084 70 40 DEIB CCOC(=O)C[C@H]1CC=C(OS(=O)(=O)C(F)(F)F)CC1 118452958 SISNOPMWHKFMNU-QMMMGPOBSA-N 316.297 2.490 70 40 DEIB COc1cccc(NC(=O)Cc2cc(OC)c(OC)cc2N)c1 217672561 UYRTXDHYDTWYGU-UHFFFAOYSA-N 316.357 2.476 70 40 DEIB CCSc1ccccc1C(=O)NCCCN1CCN(C)CC1 217036729 JBBXSPAHJLRDDD-UHFFFAOYSA-N 321.490 2.166 70 40 DEIB CCOC(=O)C[C@@H]1CC=C(OS(=O)(=O)C(F)(F)F)CC1 118452961 SISNOPMWHKFMNU-MRVPVSSYSA-N 316.297 2.490 70 40 DEIB CC1(C)O[C@@H]2C(=O)C[C@H](C(C)(C)O[SiH2]C(C)(C)C)[C@H]2O1 252581866 SEDZFMTWQONWIJ-MVWJERBFSA-N 300.471 2.193 70 40 DEIB Nc1ccc(CNC(=O)Nc2ccc(S(=O)(=O)F)cc2)cc1 100482174 PLLFJKRKTXPWRV-UHFFFAOYSA-N 323.349 2.249 70 40 DEIB CCCC(=O)N1CCC[C@@H](c2nnc(-c3cnc(C)nc3)o2)C1 216658211 ITUYYCQIYYEXKP-GFCCVEGCSA-N 315.377 2.341 70 40 DEIB Cn1cccc1[C@@H](O)CCNC(=O)Cc1ccccc1Cl 217934176 NFRPBOPSJBFPLK-HNNXBMFYSA-N 306.793 2.461 70 40 DEIB CN1CCC(CC(=O)NCc2ccc(-n3ccnc3)cc2)CC1 216901191 HSEUBNUSOFEXQQ-UHFFFAOYSA-N 312.417 2.220 70 40 DEIB O=C(c1ccc(Cl)cc1)N1CC[C@H](N2C(=O)CSC2=O)C1 217781478 UFVBFPBUOPWGNB-NSHDSACASA-N 324.789 2.250 70 40 DEIB CCOc1ccccc1CCCNC(=O)[C@H]1CCCN(C)C1 216912939 PETICTLRTGSLIV-INIZCTEOSA-N 304.434 2.476 70 40 DEIB C[C@@](O)(CNC(=O)[C@H]1CCOC1)c1cc2ccccc2s1 217508887 MPTKQTSDHUZHNJ-BLLLJJGKSA-N 305.399 2.262 70 40 DEIB O=S(=O)(Cl)c1cc2c(cc1Br)OCCO2 100566176 JIWVNVJZJUBFFF-UHFFFAOYSA-N 313.556 2.148 70 40 DEIB Cc1nccn1-c1ccccc1CNC(=O)[C@@H]1CCCN(C)C1 216914342 KUAJQPAVPGJFLP-MRXNPFEDSA-N 312.417 2.139 70 40 DEIB COc1ccc(OC[C@@H](C)NC(=O)CC2CCN(C)CC2)cc1 216899346 KVVIJFBDJIADSL-CQSZACIVSA-N 320.433 2.311 70 40 DEIB O=C(Nc1ccccc1F)[C@H]1CC[C@H](Cn2cnnn2)CC1 218366546 WQQHZTPHWUSBSN-TXEJJXNPSA-N 303.341 2.257 70 40 DEIB O=C(NCC[C@H](O)C1CCOCC1)Nc1c(F)cccc1F 217929256 RKOSRYQUPBALEA-ZDUSSCGKSA-N 314.332 2.264 70 40 DEIB O=C(CCc1nc(-c2ccncc2)no1)NC[C@@H]1C[C@H]2C=C[C@@H]1C2 218105477 KHOMWBVSOOWTDS-CFVMTHIKSA-N 324.384 2.393 70 40 DEIB O=C(Nc1cnn(CC2CCOCC2)c1)c1cc(C2CC2)on1 218224358 HINISGUXWRINED-UHFFFAOYSA-N 316.361 2.427 70 40 DEIB CCN(CC)C(=O)COc1ccc(S(=O)(=O)Cl)cc1F 100857851 ARHAHOLMEUJWPF-UHFFFAOYSA-N 323.773 2.000 70 40 DEIB CCCCNC(=O)c1ccccc1NC(=O)C1CCN(C)CC1 216920771 QYNMWVVZYBYQIL-UHFFFAOYSA-N 317.433 2.497 70 40 DEIB COC(CN1CCC(Oc2ccc(F)cc2F)CC1)OC 160605209 YEPWWOOHJWJEQM-UHFFFAOYSA-N 301.333 2.427 70 40 DEIB CCOc1ccc(S(=O)(=O)Cl)cc1-c1nc(C)no1 59825986 RRVVWKHAPYYQSA-UHFFFAOYSA-N 302.739 2.371 70 40 DEIB CN1CCC(CCNC(=O)/C=C/c2ccc3c(c2)OCO3)CC1 216927168 OTEKFCQZGWFGJJ-HWKANZROSA-N 316.401 2.277 70 40 DEIB CCOC(=O)COc1ccc(S(=O)(=O)Cl)cc1CC 100857843 OSRPEGMCOXIYJR-UHFFFAOYSA-N 306.767 2.118 70 40 DEIB CC(C)COCc1nn(C(F)F)cc1S(=O)(=O)Cl 408715368 LDUZVIHZYMRCIS-UHFFFAOYSA-N 302.730 2.378 70 40 DEIB Cc1nc2ccc(S(=O)(=O)Cl)cc2c(=O)n1CC(C)C 256053183 QKEVJELSQFIGCV-UHFFFAOYSA-N 314.794 2.288 70 40 DEIB CCOC(=O)c1ccc(C)c(NC(=O)[C@H]2CCCN(C)C2)c1 216913180 MMDHOJWWASUQBK-AWEZNQCLSA-N 304.390 2.452 70 40 DEIB COc1ccc2c(c1)CCC[C@@]2(O)CNC(=O)c1ccco1 218005038 XWZMYKWJZCABPO-QGZVFWFLSA-N 301.342 2.242 70 40 DEIB CC[C@H](C(=O)NCC(=O)Nc1cccnc1)c1ccc(F)cc1 159627655 NXASLZZARVWJFS-HNNXBMFYSA-N 315.348 2.469 70 40 DEIB O=C(OCc1ccccc1)N1CC[C@@H](CS(=O)(=O)Cl)C1 100633378 MRLVZWQKSRFTLG-GFCCVEGCSA-N 317.794 2.214 70 40 DEIB Cc1nc(Nc2ccc(F)cc2)cc(N2CCN(C)CC2)n1 216848853 KCNRBVABYZYXPZ-UHFFFAOYSA-N 301.369 2.420 70 40 DEIB O=S(=O)(Cl)Cc1ccc(I)cc1 88240943 PKRGFJNLALDQAR-UHFFFAOYSA-N 316.547 2.360 70 40 DEIB Cc1nc(C)c(C(=O)NCCSC2CCOCC2)s1 217706333 FFKRLFMPOVKIQE-UHFFFAOYSA-N 300.449 2.402 70 40 DEIB Cc1cc(C)c(S(=O)(=O)Cl)cc1S(=O)(=O)Cl 100013558 RRCFMPZTPWMGJB-UHFFFAOYSA-N 303.188 2.158 70 40 DEIB O=C1OC2(CCN(C(=O)c3cccnc3)CC2)c2ccccc21 217510046 AZGCGKUWYJPLGQ-UHFFFAOYSA-N 308.337 2.384 70 40 DEIB CCN1C(=O)CS[C@@H]1c1cn(Cc2ccc(F)cc2)nn1 216753700 VILUVSGMWFZEJH-CQSZACIVSA-N 306.366 2.059 70 40 DEIB CCN1C(=O)CS[C@@H]1c1cn(Cc2cccc(C)c2)nn1 216753040 TVOHSQUJZSPTOM-OAHLLOKOSA-N 302.403 2.229 70 40 DEIB O=C(c1cccnc1)N1CC[C@H](n2cc(-c3ccccc3)nn2)C1 217653540 YQXPIUQGJJVHEO-INIZCTEOSA-N 319.368 2.427 70 40 DEIB