smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1ccccc1-n1ccc([C@H]2OCCN2c2ccccc2)c1 216711023 JAAWTIZWNGIFIZ-HXUWFJFHSA-N 320.392 4.021 70 40 DIIB O=C(/C=C/c1ccc(F)cc1)NCCCc1ccc(Cl)cc1 217910799 HXBFXJZXLHBMAB-KPKJPENVSA-N 317.791 4.241 70 40 DIIB Fc1ccccc1-n1ccc([C@@H]2OCCN2Cc2ccccc2)c1 216734663 JHDAXQALWABAMI-FQEVSTJZSA-N 322.383 4.147 70 40 DIIB COc1cccc(-n2ccc([C@@H]3OCCN3c3ccccc3)c2)c1 216710527 CNJMDCVLDWBGIG-FQEVSTJZSA-N 320.392 4.021 70 40 DIIB CCc1ccc(-c2nn3c(Cc4ccccc4)nnc3s2)cc1 216756603 KPVFGLHFTCWDII-UHFFFAOYSA-N 320.421 4.006 70 40 DIIB COc1ccccc1N1CCO[C@H]1c1ccn(-c2ccccc2)c1 216720477 ASHUZOZGHIBHRF-FQEVSTJZSA-N 320.392 4.021 70 40 DIIB Cc1cccc(NC(=O)COc2cc(C)nc3c(C)cccc23)c1 217445492 ZSHZRHMAPUAHHA-UHFFFAOYSA-N 320.392 4.178 70 40 DIIB Cl[Si](Cl)(OCc1ccccc1)OCc1ccccc1 196814271 CRWSBNXBRAPNNC-UHFFFAOYSA-N 313.256 4.333 70 40 DIIB CC(C)(C)c1ccc(NC(=O)Nc2ccn3nccc3c2)cc1 217959324 YLPXLKATMBMNIS-UHFFFAOYSA-N 308.385 4.276 70 40 DIIB O=S(=O)(Cl)c1ccc(S(F)(F)(F)(F)F)cc1 97949979 LQEOIYDDOVVHIF-UHFFFAOYSA-N 302.673 4.272 70 40 DIIB in-vitro CCc1ccccc1-n1ccc([C@H]2OCCN2Cc2ccco2)c1 216747425 BUBWNNIZOTVGAS-HXUWFJFHSA-N 322.408 4.164 70 40 DIIB FC(F)(F)c1cccc(Cn2ccc(-c3ccccn3)n2)c1 216693206 KHHBNJOZAUAJLL-UHFFFAOYSA-N 303.287 4.012 70 40 DIIB CN1CCC(CC(=O)Nc2ccccc2-c2ccccc2)CC1 216900234 FFDDHIMJNYBSMG-UHFFFAOYSA-N 308.425 4.024 70 40 DIIB CCCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2CCC 217760898 HWSNWSKTFSQOSC-UHFFFAOYSA-N 303.402 4.325 70 40 DIIB COc1ccc(C(=O)NC[C@@]23CC[C@@H]4C[C@@H](C[C@@H](C4)C2)C3)cc1 217753008 DJQLABPNIOEGHE-BMWJPVITSA-N 313.441 4.032 70 40 DIIB Fc1ccccc1CN1CC=C(c2nc3ccccc3o2)CC1 216784099 KMVCFJMUYUBDDC-UHFFFAOYSA-N 308.356 4.256 70 40 DIIB Cc1ccc(/C=C/C(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1 218178841 PRRPIGHDXDJMFA-HHNLSAEISA-N 321.420 4.427 70 40 DIIB COc1cccc(N2CCO[C@@H]2c2ccn(-c3ccccc3)c2)c1 216723097 LAAQXQGRTNLBBT-HXUWFJFHSA-N 320.392 4.021 70 40 DIIB Cc1ccccc1-n1ccc([C@@H]2OCCN2c2ccccc2)c1 216709604 WAIOHZWYLCVUIT-FQEVSTJZSA-N 304.393 4.321 70 40 DIIB Fc1cccc(-n2ccc([C@@H]3OCCN3Cc3ccccc3)c2)c1 216736353 MQFVKYDBYZQXRL-FQEVSTJZSA-N 322.383 4.147 70 40 DIIB COc1ccccc1NC(=O)c1cc2ccccc2c(N=O)c1O 216758303 LWCDLNJRODMDCL-UHFFFAOYSA-N 322.320 4.204 70 40 DIIB CC[C@H](NC(=O)COc1ccccc1C)c1ccc(C)cc1C 217828296 JWJOURGUISTIOW-SFHVURJKSA-N 311.425 4.258 70 40 DIIB Cc1noc(-c2ccsc2NC(=O)c2cccc(Cl)c2)n1 217647992 TXMAKHSSNLZABB-UHFFFAOYSA-N 319.773 4.012 70 40 DIIB COc1ccc(C(=O)NCCCc2ccc(C(C)C)cc2)cc1 217845993 CQOPIJQLDQFOEY-UHFFFAOYSA-N 311.425 4.181 70 40 DIIB c1ccc(CN2CCO[C@H]2c2ccn(-c3ccccc3)c2)cc1 216733879 QZYKFEUHNFTLRR-FQEVSTJZSA-N 304.393 4.008 70 40 DIIB O=C(CSC1CCCC1)NCC1(c2ccsc2)CCCC1 217570171 GOHQDBAZOFCWFG-UHFFFAOYSA-N 323.527 4.352 70 40 DIIB Cc1nc(-c2ccccc2NC(=O)c2ccsc2)cs1 218596318 BRZNEEMECBHGRB-UHFFFAOYSA-N 300.408 4.432 70 40 DIIB CCC[C@H](C)Oc1ccc2c(c1)c(C(=O)OCC)c(C)n2C 217762694 RARWVEGPLLAYPP-LBPRGKRZSA-N 303.402 4.231 70 40 DIIB Cc1ccc(-c2cc(C(N)=O)c3ccccc3n2)c2ccccc12 216941832 LJYOSNZERQWFBV-UHFFFAOYSA-N 312.372 4.462 70 40 DIIB CC(C)(C)OC(=O)N1CCCCC[C@@H]1CC(=O)c1ccco1 217462014 XBXWJPBHCAWUBW-CYBMUJFWSA-N 307.390 4.032 70 40 DIIB COc1ccc(-c2csc(Nc3ccccc3C)n2)cc1N 217686035 GVVPKZLXFWYBSO-UHFFFAOYSA-N 311.410 4.453 70 40 DIIB COc1cccc(C(=O)NCCCc2ccc(C(C)C)cc2)c1 217940956 PFSKWJTZFNJMIH-UHFFFAOYSA-N 311.425 4.181 70 40 DIIB O=C(CCc1ccccc1)NCCCc1ccc(Cl)cc1 218170887 SYTNTPROHLEPNX-UHFFFAOYSA-N 301.817 4.022 70 40 DIIB Fc1cccc(-n2ccc([C@H]3OCCN3c3ccccc3)c2)c1 216711961 IWUOZSJJSRNQAJ-LJQANCHMSA-N 308.356 4.152 70 40 DIIB COc1cccc(Cn2ccc(-c3cc4ccccc4o3)n2)c1 216690146 MNXUKUIUUUFCPG-UHFFFAOYSA-N 304.349 4.353 70 40 DIIB Cc1cc(OCC(=O)Nc2ccc(C)c(C)c2)c2ccccc2n1 217444377 GPKYACRVMIORLQ-UHFFFAOYSA-N 320.392 4.178 70 40 DIIB Cc1cccc(-n2ccc([C@H]3OCCN3c3ccccc3)c2)c1 216709771 VKLANVLGJPCCSX-HXUWFJFHSA-N 304.393 4.321 70 40 DIIB COc1ccc(CSCC(=O)Nc2ccc(Cl)cc2)cc1 218109579 FQUXVCBNTGBSJS-UHFFFAOYSA-N 321.829 4.221 70 40 DIIB CC(C)(C)OC(=O)N1CCCCC[C@H]1CC(=O)c1ccccc1 217463199 ZMSPXVYJGNIGKQ-INIZCTEOSA-N 317.429 4.439 70 40 DIIB Cc1cccc(N2CCO[C@@H]2c2ccn(-c3ccccc3)c2)c1 216714990 YKPUOCBALPSXKS-HXUWFJFHSA-N 304.393 4.321 70 40 DIIB CC1(C)[C@@]2(Br)CC[C@@]1(C)c1nc3ccccc3nc12 217603042 BHCYNNOPSUCBCD-JKSUJKDBSA-N 317.230 4.311 70 40 DIIB O=S(=O)(Cl)c1ccc(S(F)(F)(F)(F)F)cc1F 103625317 DENLAXFDLJQZSG-UHFFFAOYSA-N 320.663 4.411 70 40 DIIB S=C(NCCCc1ccc(Cl)cc1)Nc1ccccc1 217934861 ALAANWHUPBSGEF-UHFFFAOYSA-N 304.846 4.259 70 40 DIIB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)/C=C/c1ccccc1 217884754 ZSHGAJHKLITXQB-NCUBBLFSSA-N 321.420 4.427 70 40 DIIB CC1(C)C[C@@H](NC(=O)/C=C/c2ccccc2)c2ccccc2O1 217883480 FMRGVJWQDCDFKZ-GZKZCVOOSA-N 307.393 4.118 70 40 DIIB Cc1ccc(/C=C/C(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1 218178761 PRRPIGHDXDJMFA-QFQMRYFISA-N 321.420 4.427 70 40 DIIB Cc1cccc(N2CCO[C@H]2c2ccn(-c3cccc(F)c3)c2)c1 216717424 RJIZFRZFRBPYMV-FQEVSTJZSA-N 322.383 4.460 70 40 DIIB Cc1ccc(CCC(=O)NCCCc2ccccc2Cl)cc1 218532753 SCYSKNXYNGRWND-UHFFFAOYSA-N 315.844 4.330 70 40 DIIB NC(=O)c1cc(-c2ccc3c4c(cccc24)CC3)nc2ccccc12 216941963 SKULJPVMECXRLH-UHFFFAOYSA-N 324.383 4.253 70 40 DIIB COC(=O)c1ccc(OC)c(OCc2cccc3ccccc23)c1 216850151 MNCIRKLAYOQOLB-UHFFFAOYSA-N 322.360 4.214 70 40 DIIB Cc1ccc2[nH]c(C(=O)Nc3cc(C4CCC4)nn3C)c(C)c2c1 161220052 KIWMTHMLHLPHBD-UHFFFAOYSA-N 322.412 4.038 70 40 DIIB O=C(Cc1ccc(F)cc1)NCC1(c2ccsc2)CCCC1 217480317 OWNYYYCZZQOHNB-UHFFFAOYSA-N 317.429 4.058 70 40 DIIB CC1(C)[C@]2(C)CC[C@]1(Br)c1nc3ccccc3nc12 217603275 BHCYNNOPSUCBCD-CVEARBPZSA-N 317.230 4.311 70 40 DIIB CC1(C)C[C@H](NC(=S)Nc2ccccc2)c2ccccc2O1 217935905 BPLHCKCADGITCM-HNNXBMFYSA-N 312.438 4.275 70 40 DIIB COc1ccc(-c2nnc(-c3cc4ccccc4nc3C)o2)cc1 216665988 BSJIPJNRZJUWCZ-UHFFFAOYSA-N 317.348 4.269 70 40 DIIB COc1ccc(-n2ccc([C@@H]3OCCN3c3ccccc3)c2)cc1 216711095 NUIGULCWVAQUIT-FQEVSTJZSA-N 320.392 4.021 70 40 DIIB CCCCOc1ccc2c(c1)c(C(=O)OCC)c(C)n2CC 217766114 QFKNXZYCFCQNDW-UHFFFAOYSA-N 303.402 4.325 70 40 DIIB Cc1ccc(/C=C/C(=O)NCCCc2ccccc2Cl)cc1 218177773 XPHGLESZXMHDBH-OUKQBFOZSA-N 313.828 4.411 70 40 DIIB Cc1cc(Cl)nc(COc2cccc(C(F)(F)F)c2)n1 159727094 VWQWIZUUBKBNOJ-UHFFFAOYSA-N 302.683 4.036 70 40 DIIB O=C(CCSc1ccccc1)NCCCc1ccc(F)cc1 218079622 DIVIERCBKBCVCN-UHFFFAOYSA-N 317.429 4.057 70 40 DIIB Fc1ccccc1-n1ccc([C@H]2OCCN2Cc2ccccc2)c1 216734716 JHDAXQALWABAMI-HXUWFJFHSA-N 322.383 4.147 70 40 DIIB CCOC(=O)c1c(C)n(CC)c2ccc(OCC(C)C)cc12 217765243 LZGMLTRXWRABHZ-UHFFFAOYSA-N 303.402 4.181 70 40 DIIB Cc1cccc(CC(=O)NCC2(c3ccsc3)CCCC2)c1 217480092 VUTHESJOBUYWOD-UHFFFAOYSA-N 313.466 4.227 70 40 DIIB Fc1ccc(-n2ccc([C@@H]3OCCN3Cc3ccccc3)c2)cc1 216734786 QBDAVKFMTJORLF-FQEVSTJZSA-N 322.383 4.147 70 40 DIIB CC(C)(C)OC(=O)N1CCCCC[C@@H]1CC(=O)c1ccccc1 217463120 ZMSPXVYJGNIGKQ-MRXNPFEDSA-N 317.429 4.439 70 40 DIIB CN(CCCNC(=O)c1ccc(C(C)(C)C)cc1)c1ccccc1 217860942 FXJZLRRKGQTCRW-UHFFFAOYSA-N 324.468 4.240 70 40 DIIB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)CCc1ccccc1 218172542 PYUBZSMVENKOJV-SFHVURJKSA-N 323.436 4.346 70 40 DIIB C[C@H](Sc1ccccc1)C(=O)NCCCc1ccc(F)cc1 218055912 XMBOYQLQHFBGAP-AWEZNQCLSA-N 317.429 4.055 70 40 DIIB Cc1ccc(NC(=O)OC(C)(C)C)cc1NCc1cscn1 160426487 DJNHCDZSIYSKNV-UHFFFAOYSA-N 319.430 4.411 70 40 DIIB Fc1cccc(-n2ccc([C@H]3OCCN3Cc3ccccc3)c2)c1 216736401 MQFVKYDBYZQXRL-HXUWFJFHSA-N 322.383 4.147 70 40 DIIB CC(C)Oc1cccc(CCCNC(=O)/C=C/c2ccccc2)c1 217883162 WRBNVFWBEOTUJJ-BUHFOSPRSA-N 323.436 4.236 70 40 DIIB CCOc1ccc(CCCNC(=O)/C=C/c2ccc(C)cc2)cc1 218178953 TUWZNRCHFNPBDM-NTCAYCPXSA-N 323.436 4.156 70 40 DIIB Cc1csc(C(=O)N2CCS[C@@H]2c2cccc(F)c2)c1 217633631 WBYZYRHRPFTCFX-OAHLLOKOSA-N 307.415 4.083 70 40 DIIB Cc1ccc(-n2ccc([C@@H]3OCCN3c3ccc(F)cc3)c2)cc1 216731543 FVZXDFWBMNCPAC-FQEVSTJZSA-N 322.383 4.460 70 40 DIIB Fc1ccc(-n2ccc([C@H]3OCCN3c3ccccc3)c2)cc1 216710461 INPYFRGUARACRX-LJQANCHMSA-N 308.356 4.152 70 40 DIIB CN1[C@H](c2ccccc2)[C@@H]2CCC[C@@H]([C@H]2O)[C@@H]1c1ccccc1 217511936 VOVYUVZGDORCCG-XXPBSIAGSA-N 307.437 4.192 70 40 DIIB Cc1c(C(N)=O)c2ccccc2n1Cc1ccc2ccccc2c1 216947779 QWQZZLBSWDPMDK-UHFFFAOYSA-N 314.388 4.250 70 40 DIIB CCOc1ccc(CCCNC(=S)Nc2ccccc2)cc1 217936004 LZILHNHNLFUZOH-UHFFFAOYSA-N 314.454 4.005 70 40 DIIB O=C(CSc1ccccc1)NCCCc1ccc(Cl)cc1 217970656 VYEJEHOMVMNFHX-UHFFFAOYSA-N 319.857 4.181 70 40 DIIB CCOC(=O)c1c(C)n(CC)c2ccc(OC3CCCC3)cc12 217768181 ABYDKNZPVYTYCP-UHFFFAOYSA-N 315.413 4.468 70 40 DIIB Fc1ccc(N2CCO[C@H]2c2ccn(-c3ccccc3)c2)cc1 216731271 JCCBSQGEBRCUFZ-IBGZPJMESA-N 308.356 4.152 70 40 DIIB Cc1cccc(N2CCO[C@@H]2c2ccn(-c3ccccc3F)c2)c1 216715784 DYDINHCXKSMKSC-HXUWFJFHSA-N 322.383 4.460 70 40 DIIB O=S(=O)(Cl)c1ccc(C23CC4CC(CC(C4)C2)C3)cc1 95686634 DHKZBSLGLBVFCO-UHFFFAOYSA-N 310.846 4.082 70 40 DIIB CC1(C)[C@]2(C)CC[C@@]1(Br)c1nc3ccccc3nc12 217603118 BHCYNNOPSUCBCD-HZPDHXFCSA-N 317.230 4.311 70 40 DIIB Cc1cccc(-n2ccc([C@@H]3OCCN3c3ccccc3)c2)c1 216709724 VKLANVLGJPCCSX-FQEVSTJZSA-N 304.393 4.321 70 40 DIIB Cc1ccccc1-c1noc(-c2occc2Br)n1 216668647 FYMVRVMKOZFAFO-UHFFFAOYSA-N 305.131 4.068 70 40 DIIB Cc1ccc(N2CCO[C@H]2c2ccn(-c3ccccc3)c2)cc1 216717745 HWHJTTMLHGJAES-FQEVSTJZSA-N 304.393 4.321 70 40 DIIB Fc1ccccc1-n1ccc([C@@H]2OCCN2c2ccccc2)c1 216710301 LSSPBUHOEAQMBW-IBGZPJMESA-N 308.356 4.152 70 40 DIIB C[C@@H](Sc1ccccc1)C(=O)NCCCc1ccc(F)cc1 218055847 XMBOYQLQHFBGAP-CQSZACIVSA-N 317.429 4.055 70 40 DIIB Brc1ccccc1-n1ccc([C@H]2OCCS2)c1 216703706 DXRKFAZWMJXMRU-ZDUSSCGKSA-N 310.216 4.002 70 40 DIIB Cc1cccc(N2CCO[C@@H]2c2ccn(-c3ccc(F)cc3)c2)c1 216715904 MDLPCBQGBGRRNQ-HXUWFJFHSA-N 322.383 4.460 70 40 DIIB Cc1cccc(-n2ccc([C@@H]3OCCN3c3ccc(F)cc3)c2)c1 216731457 CRHYNFAMMKGZOL-FQEVSTJZSA-N 322.383 4.460 70 40 DIIB Cc1ccc(N2CCO[C@@H]2c2ccn(-c3ccccc3)c2)cc1 216717694 HWHJTTMLHGJAES-HXUWFJFHSA-N 304.393 4.321 70 40 DIIB Cc1ccc(/C=C/C(=O)NCc2cccc(OC(C)C)c2)cc1 218177430 HNOPMAUXZVDIEW-VAWYXSNFSA-N 309.409 4.112 70 40 DIIB CC1(C)C[C@@H](NC(=S)Nc2ccccc2)c2ccccc2O1 217935824 BPLHCKCADGITCM-OAHLLOKOSA-N 312.438 4.275 70 40 DIIB COc1ccc(-n2ccc([C@H]3OCCN3c3ccccc3)c2)cc1 216711142 NUIGULCWVAQUIT-HXUWFJFHSA-N 320.392 4.021 70 40 DIIB COc1ccccc1NC(=O)Nc1cc(Cl)ccc1OC 217267981 QPOKOLMMWCQPQV-UHFFFAOYSA-N 306.749 4.001 70 40 DIIB Cc1ccc(/C=C/C(=O)NCCCc2ccc(Cl)cc2)cc1 218177809 AJARLMFZCQEDHN-JLHYYAGUSA-N 313.828 4.411 70 40 DIIB CC(C)c1ccc(CCCNC(=O)CCc2ccccc2)cc1 218174197 FKCKTWGDKSJXCN-UHFFFAOYSA-N 309.453 4.492 70 40 DIIB Cc1ccc(C)c([C@H](C)NC(=O)CCCOc2ccccc2)c1 218724778 GCHAINVUKZSQEU-KRWDZBQOSA-N 311.425 4.340 70 40 DIIB Brc1cccc(-n2ccc([C@@H]3OCCS3)c2)c1 216702549 IBYDRESWTZKCAK-CYBMUJFWSA-N 310.216 4.002 70 40 DIIB Cc1cccc(CN2CCO[C@H]2c2ccn(-c3ccccc3)c2)c1 216739539 XTFLIFQPGMOYGN-NRFANRHFSA-N 318.420 4.317 70 40 DIIB COc1ccc(-c2csc(Nc3ccc(F)cc3)n2)cc1N 217686141 AZYJTGYNFZIMQN-UHFFFAOYSA-N 315.373 4.284 70 40 DIIB Cc1ccc(N2CCO[C@@H]2c2ccn(-c3ccccc3F)c2)cc1 216718499 MMJABOZOIMYZLL-HXUWFJFHSA-N 322.383 4.460 70 40 DIIB Fc1ccccc1-n1ccc([C@H]2OCCN2c2ccccc2)c1 216710343 LSSPBUHOEAQMBW-LJQANCHMSA-N 308.356 4.152 70 40 DIIB Cc1ccc2c(c1)[C@@H](NC(=O)/C=C/c1ccccc1)CC(C)(C)O2 217884515 BWVAXGWDMIBMNO-KSEUIEODSA-N 321.420 4.427 70 40 DIIB Fc1ccc(-n2ccc([C@H]3OCCN3Cc3ccccc3)c2)cc1 216734838 QBDAVKFMTJORLF-HXUWFJFHSA-N 322.383 4.147 70 40 DIIB COc1cccc(N2CCO[C@H]2c2ccn(-c3ccccc3)c2)c1 216723139 LAAQXQGRTNLBBT-FQEVSTJZSA-N 320.392 4.021 70 40 DIIB C[C@H]1CC2(C)C[C@@H](C)[C@]1(COC(=O)Nc1ccccc1)CO2 217366300 SDCHRXKTPFRXAD-FCXAFYQYSA-N 303.402 4.076 70 40 DIIB FC(F)(F)c1cccc(Cn2ccc(-c3ccncc3)n2)c1 216695393 OZMQFMNGBPQIAS-UHFFFAOYSA-N 303.287 4.012 70 40 DIIB Cc1ccc(N2CCO[C@@H]2c2ccn(-c3cccc(F)c3)c2)cc1 216720101 DVWZUHRZBRFJEH-HXUWFJFHSA-N 322.383 4.460 70 40 DIIB CCCCCOc1ccc(S(=O)(=O)Cl)c2ccccc12 59076420 LXMGRRXKMLUEDK-UHFFFAOYSA-N 312.818 4.336 70 40 DIIB Cc1cc(=O)oc2cc(OCCC[Si](C)(C)Cl)ccc12 196713710 KYVMSLGJGOLZRF-UHFFFAOYSA-N 310.853 4.314 70 40 DIIB Cc1ccc(CN2CCO[C@@H]2c2ccn(-c3ccccc3)c2)cc1 216736705 SBBNZYCONWPCOT-OAQYLSRUSA-N 318.420 4.317 70 40 DIIB CCCn1c(C)c(C(=O)OCC)c2cc(OC(C)C)ccc21 217761851 SCYPFFUYUOLOPI-UHFFFAOYSA-N 303.402 4.324 70 40 DIIB Brc1cccc(Cn2ccc(-c3cccs3)n2)c1 216692278 ZXIQETIJLMZWLV-UHFFFAOYSA-N 319.227 4.422 70 40 DIIB Cc1ccc(N2CCO[C@H]2c2ccn(-c3ccccc3F)c2)cc1 216718551 MMJABOZOIMYZLL-FQEVSTJZSA-N 322.383 4.460 70 40 DIIB CC1(C)C[C@H](NC(=O)/C=C/c2ccccc2)c2ccccc2O1 217883546 FMRGVJWQDCDFKZ-UJGDBWEASA-N 307.393 4.118 70 40 DIIB Cc1ccccc1-n1ccc([C@H]2OCCN2c2ccc(F)cc2)c1 216731386 ONAUYLJDRNMAPU-HXUWFJFHSA-N 322.383 4.460 70 40 DIIB CCCC[C@H](OCCC)c1ccc(S(=O)(=O)Cl)cc1 103670618 PPSXOZXLRNNNQZ-AWEZNQCLSA-N 304.839 4.272 70 40 DIIB Cc1ccc2c(c1)[C@H](NC(=O)CCc1ccccc1)CC(C)(C)O2 218172449 GTNWLYUVYQIGOV-GOSISDBHSA-N 323.436 4.346 70 40 DIIB CCC[C@@H](C)Oc1ccc2c(c1)c(C(=O)OCC)c(C)n2C 217762621 RARWVEGPLLAYPP-GFCCVEGCSA-N 303.402 4.231 70 40 DIIB COc1ccc(CSCC(=O)Nc2ccccc2Cl)cc1 218109500 GPWKEAXYOYYNCR-UHFFFAOYSA-N 321.829 4.221 70 40 DIIB Cc1ccc(NC(=O)Nc2ccc3nc(C)c(C)nc3c2)cc1 217301897 WOMDVXRSOGFGBC-UHFFFAOYSA-N 306.369 4.199 70 40 DIIB Cc1cccc(-c2noc(-c3occc3Br)n2)c1 216668709 ZEESPWQFPOFXRS-UHFFFAOYSA-N 305.131 4.068 70 40 DIIB CC[C@H](NC(=O)COc1ccccc1C)c1ccc(C)c(C)c1 217828084 WFUOJKSCOKTDMR-SFHVURJKSA-N 311.425 4.258 70 40 DIIB Cc1ccc(CCC(=O)NCCCc2ccc(Cl)cc2)cc1 218532863 JYSYHVRBNFIONV-UHFFFAOYSA-N 315.844 4.330 70 40 DIIB c1ccc(CN2CCO[C@@H]2c2ccn(-c3ccccc3)c2)cc1 216733924 QZYKFEUHNFTLRR-HXUWFJFHSA-N 304.393 4.008 70 40 DIIB Brc1ccc(-n2ccc([C@@H]3OCCS3)c2)cc1 216702766 KNAGXLNEPJVWLA-CYBMUJFWSA-N 310.216 4.002 70 40 DIIB Cc1cccc(-n2ccc([C@@H]3OCCN3Cc3ccccc3)c2)c1 216734097 XQCWFYFFPHXQTB-NRFANRHFSA-N 318.420 4.317 70 40 DIIB O=C(CCc1ccccc1)NCCCc1ccccc1Cl 218170786 LDISRAKGLPGDPR-UHFFFAOYSA-N 301.817 4.022 70 40 DIIB Cc1ccc(NCc2c(C)[nH]c3c(C)cccc3c2=O)cc1C 217428245 UBYUQRJDBGYNBW-UHFFFAOYSA-N 306.409 4.374 70 40 DIIB O=C(NCc1cccs1)NCC1(c2ccsc2)CCCC1 217486435 RSLHMKGHPDMLJM-UHFFFAOYSA-N 320.483 4.121 70 40 DIIB CC(C)CO[C@@H](CC(C)C)c1ccc(S(=O)(=O)Cl)cc1 103670663 DOBFWWYRADUMFD-HNNXBMFYSA-N 318.866 4.374 70 40 DIIB Cc1ccc2c(c1)[C@H](NC(=O)/C=C/c1ccccc1)CC(C)(C)O2 217884576 BWVAXGWDMIBMNO-NCUBBLFSSA-N 321.420 4.427 70 40 DIIB Cc1ccccc1-n1ccc([C@H]2OCCN2Cc2ccccc2)c1 216734023 OOTVYRDUKYTFRJ-OAQYLSRUSA-N 318.420 4.317 70 40 DIIB Cc1cccc(N2CCO[C@H]2c2ccn(-c3ccccc3F)c2)c1 216715831 DYDINHCXKSMKSC-FQEVSTJZSA-N 322.383 4.460 70 40 DIIB Cc1ccc(-n2ccc([C@H]3OCCN3c3ccccc3)c2)cc1 216709885 OSTUZXUURIQHBH-HXUWFJFHSA-N 304.393 4.321 70 40 DIIB C[C@@H](NC(=O)NC1CCCCC1)c1ccc2c(c1)CCCC2 217271469 UXCNLSCMJVVWIK-CQSZACIVSA-N 300.446 4.258 70 40 DIIB CB1N[C@H](c2ccccc2)C(c2ccccc2)(c2ccccc2)O1 196071732 LDLRZFBSMOWZOS-HXUWFJFHSA-N 313.209 4.409 70 40 DIIB CC1(C)[C@@]2(C)CC[C@]1(Br)c1nc3ccccc3nc12 217603201 BHCYNNOPSUCBCD-HOTGVXAUSA-N 317.230 4.311 70 40 DIIB Cc1ccccc1-n1ccc([C@@H]2OCCN2Cc2ccccc2)c1 216733986 OOTVYRDUKYTFRJ-NRFANRHFSA-N 318.420 4.317 70 40 DIIB COc1ccccc1-c1nnc(-c2cc3ccccc3nc2C)o1 216665923 ZTIAUYGUINJJSQ-UHFFFAOYSA-N 317.348 4.269 70 40 DIIB COc1ccc(-c2csc(Nc3cccc(C)c3)n2)cc1N 217693104 ICRPTFFOSHXYEV-UHFFFAOYSA-N 311.410 4.453 70 40 DIIB COc1cccc([C@H]2SCCN2C(=O)Nc2cccs2)c1 217639523 NSXUSYOPFOHEPL-CQSZACIVSA-N 320.439 4.036 70 40 DIIB Fc1cccc(CN2CC=C(c3nc4ccccc4o3)CC2)c1 216785204 LKTBKMBACDVIEC-UHFFFAOYSA-N 308.356 4.256 70 40 DIIB Fc1ccc(CN2CC=C(c3nc4ccccc4o3)CC2)cc1 216784709 GTZKLFLKQWWCMR-UHFFFAOYSA-N 308.356 4.256 70 40 DIIB FC(F)(F)c1nnc(SCc2ccc3ccccc3c2)[nH]1 216926737 YTSRUOBEQNGPQG-UHFFFAOYSA-N 309.316 4.269 70 40 DIIB Cc1ccc(-n2ccc([C@@H]3OCCN3c3ccccc3)c2)cc1 216709838 OSTUZXUURIQHBH-FQEVSTJZSA-N 304.393 4.321 70 40 DIIB Cc1ccccc1CNC(=O)/C(=C/c1ccco1)c1ccccc1 218095801 ZUYXKXGUQRVPEI-XSFVSMFZSA-N 317.388 4.445 70 40 DIIB CCc1ccc(-n2ccc([C@@H]3OCCN3Cc3ccco3)c2)cc1 216747061 ZVHDOUOJWHZQQO-FQEVSTJZSA-N 322.408 4.164 70 40 DIIB O=S(=O)(Cl)c1cc(S(F)(F)(F)(F)F)ccc1F 103625322 CZBBFDJWRSPJKH-UHFFFAOYSA-N 320.663 4.411 70 40 DIIB CC(C)(C)OC(=O)N1CCCCC[C@H]1CC(=O)c1ccco1 217462098 XBXWJPBHCAWUBW-ZDUSSCGKSA-N 307.390 4.032 70 40 DIIB Cc1ccc([C@@H](C)NC(=O)CCCOc2ccccc2)cc1C 218727565 YWTHEBCTSRXQJP-QGZVFWFLSA-N 311.425 4.340 70 40 DIIB Cc1ccccc1-n1ccc([C@H]2OCCN2c2ccccc2)c1 216709646 WAIOHZWYLCVUIT-HXUWFJFHSA-N 304.393 4.321 70 40 DIIB CCCOc1ccccc1CCCNC(=O)/C=C/c1ccccc1 217883759 PZTPRETYUXVIBB-CCEZHUSRSA-N 323.436 4.238 70 40 DIIB COP(=O)(OC)O[Si](C)(C)CC[Si](C)(C)Cl 195752623 JYGJNJHLSOTSGO-UHFFFAOYSA-N 304.859 4.053 70 40 DIIB Cc1ccc(CCC(=O)N[C@@H]2CC(C)(C)Oc3ccccc32)cc1 218534037 XGCHHTWGVFBXHL-GOSISDBHSA-N 323.436 4.346 70 40 DIIB CCc1ccc(-n2ccc([C@H]3OCCN3Cc3ccco3)c2)cc1 216747105 ZVHDOUOJWHZQQO-HXUWFJFHSA-N 322.408 4.164 70 40 DIIB O=S(=O)(Cl)c1cccc(S(F)(F)(F)(F)F)c1 97949973 NNEKBNJEZZMVHF-UHFFFAOYSA-N 302.673 4.272 70 40 DIIB in-vitro O=C(CSC1CCCC1)N1CCCC[C@@H](c2ccccc2)C1 217287058 GYUDHVYWMSZHCZ-QGZVFWFLSA-N 317.498 4.459 70 40 DIIB CC[C@@H](NC(=O)COc1ccccc1C)c1ccc(C)cc1C 217828201 JWJOURGUISTIOW-GOSISDBHSA-N 311.425 4.258 70 40 DIIB CC[C@@H](NC(=O)COc1ccccc1C)c1ccc(C)c(C)c1 217828014 WFUOJKSCOKTDMR-GOSISDBHSA-N 311.425 4.258 70 40 DIIB O=C(CSC1CCCC1)N1CCCC[C@H](c2ccccc2)C1 217287060 GYUDHVYWMSZHCZ-KRWDZBQOSA-N 317.498 4.459 70 40 DIIB Cc1ccc2c(c1)OC(C)(C)C[C@H]2NC(=O)CCc1ccccc1 218172627 PYUBZSMVENKOJV-GOSISDBHSA-N 323.436 4.346 70 40 DIIB Fc1ccc(-n2ccc([C@@H]3OCCN3c3ccccc3)c2)cc1 216710411 INPYFRGUARACRX-IBGZPJMESA-N 308.356 4.152 70 40 DIIB Cc1csc(C(=O)N2CCS[C@H]2c2cccc(F)c2)c1 217633719 WBYZYRHRPFTCFX-HNNXBMFYSA-N 307.415 4.083 70 40 DIIB Cc1cccc(-n2ccc([C@H]3OCCN3Cc3ccccc3)c2)c1 216734147 XQCWFYFFPHXQTB-OAQYLSRUSA-N 318.420 4.317 70 40 DIIB Fc1ccc(N2CCO[C@@H]2c2ccn(-c3ccccc3)c2)cc1 216731228 JCCBSQGEBRCUFZ-LJQANCHMSA-N 308.356 4.152 70 40 DIIB COc1ccccc1C(=O)NCCCc1ccc(C(C)C)cc1 218170364 FLOBVCFIPNJZCN-UHFFFAOYSA-N 311.425 4.181 70 40 DIIB CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)Cl)cc2)cc1 255004248 VTVWTPGLLAELLI-UHFFFAOYSA-N 323.805 4.096 70 40 DIIB O=C(/C=C/c1ccc(F)cc1)NCCCc1ccccc1Cl 217910716 UOPSTDHIYBFVPF-FMIVXFBMSA-N 317.791 4.241 70 40 DIIB Cc1ccc(C)c([C@@H](C)NC(=O)CCCOc2ccccc2)c1 218724706 GCHAINVUKZSQEU-QGZVFWFLSA-N 311.425 4.340 70 40 DIIB COc1ccccc1NC(=O)/C(=C/c1ccco1)c1ccccc1 218094012 OKLXAGAGMXFDEG-SAPNQHFASA-N 319.360 4.468 70 40 DIIB O=S(=O)(Cl)c1ccc(-c2cccc(C(F)(F)F)c2)cc1 98009744 WJSSWLPZDVPLIK-UHFFFAOYSA-N 320.719 4.300 70 40 DIIB Cc1cccc(-n2ccc([C@H]3OCCN3c3ccc(F)cc3)c2)c1 216731496 CRHYNFAMMKGZOL-HXUWFJFHSA-N 322.383 4.460 70 40 DIIB O=C(NCC1(c2ccsc2)CCCC1)c1ccc(F)c(F)c1 217480754 VHCGHFWFDVFUPK-UHFFFAOYSA-N 321.392 4.268 70 40 DIIB O=C(NCC1(c2ccsc2)CCCC1)Nc1cccs1 217486118 OLPZKRWPTJUBQJ-UHFFFAOYSA-N 306.456 4.443 70 40 DIIB Cc1ccc(CNC(=O)/C(=C/c2ccco2)c2ccccc2)cc1 218095931 WWGREJAVYXNGMN-XSFVSMFZSA-N 317.388 4.445 70 40 DIIB Cc1ccc(N2CCO[C@@H]2c2ccn(-c3ccc(F)cc3)c2)cc1 216718620 CYCAIZHMZUOMRX-HXUWFJFHSA-N 322.383 4.460 70 40 DIIB CCc1ccccc1-n1ccc([C@@H]2OCCN2Cc2ccco2)c1 216747385 BUBWNNIZOTVGAS-FQEVSTJZSA-N 322.408 4.164 70 40 DIIB C[C@]12C[C@@H]3C[C@H](C1)C[C@@](CNC(=O)c1ccc(F)cc1)(C3)C2 217758433 UFZNEEQLMUNJPZ-PETQHVDQSA-N 301.405 4.162 70 40 DIIB Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)/C=C/c1ccccc1 217884686 ZSHGAJHKLITXQB-KSEUIEODSA-N 321.420 4.427 70 40 DIIB Brc1ccccc1-n1ccc([C@@H]2OCCS2)c1 216703659 DXRKFAZWMJXMRU-CYBMUJFWSA-N 310.216 4.002 70 40 DIIB COc1ccccc1-n1ccc([C@@H]2OCCN2c2ccccc2)c1 216710979 JAAWTIZWNGIFIZ-FQEVSTJZSA-N 320.392 4.021 70 40 DIIB CCOc1ccc(CCCNC(=O)c2ccc(Cl)cc2)cc1 217849263 HVKCQVMWPFCZLJ-UHFFFAOYSA-N 317.816 4.101 70 40 DIIB Fc1cccc(-n2ccc([C@@H]3OCCN3c3ccccc3)c2)c1 216711913 IWUOZSJJSRNQAJ-IBGZPJMESA-N 308.356 4.152 70 40 DIIB Cc1ccc2c(c1)[C@@H](NC(=O)CCc1ccccc1)CC(C)(C)O2 218172370 GTNWLYUVYQIGOV-SFHVURJKSA-N 323.436 4.346 70 40 DIIB Cc1ccc(NC(=O)COc2cc(C)nc3c(C)cccc23)cc1 217444711 PIJHFWOEHXYEPR-UHFFFAOYSA-N 320.392 4.178 70 40 DIIB COc1ccccc1N1CCO[C@@H]1c1ccn(-c2ccccc2)c1 216720430 ASHUZOZGHIBHRF-HXUWFJFHSA-N 320.392 4.021 70 40 DIIB Cc1cccc(N2CCO[C@@H]2c2ccn(-c3cccc(F)c3)c2)c1 216717375 RJIZFRZFRBPYMV-HXUWFJFHSA-N 322.383 4.460 70 40 DIIB Cc1ccc(CCC(=O)NCc2cccc(OC(C)C)c2)cc1 218532401 JWXMNKRWPURYHJ-UHFFFAOYSA-N 311.425 4.031 70 40 DIIB Cc1ccccc1-n1ccc([C@@H]2OCCN2c2ccc(F)cc2)c1 216731341 ONAUYLJDRNMAPU-FQEVSTJZSA-N 322.383 4.460 70 40 DIIB CC(C)CO[C@H](CC(C)C)c1ccc(S(=O)(=O)Cl)cc1 103670668 DOBFWWYRADUMFD-OAHLLOKOSA-N 318.866 4.374 70 40 DIIB COc1cccc([C@@H]2SCCN2C(=O)Nc2cccs2)c1 217639601 NSXUSYOPFOHEPL-AWEZNQCLSA-N 320.439 4.036 70 40 DIIB Brc1ccc(-n2ccc([C@H]3OCCS3)c2)cc1 216702814 KNAGXLNEPJVWLA-ZDUSSCGKSA-N 310.216 4.002 70 40 DIIB Cc1ccc(N2CCO[C@H]2c2ccn(-c3ccc(F)cc3)c2)cc1 216718664 CYCAIZHMZUOMRX-FQEVSTJZSA-N 322.383 4.460 70 40 DIIB Cc1nc2ccccc2cc1-c1nnc(-c2ccccc2F)o1 216665518 WLJQZIZCJNKSFC-UHFFFAOYSA-N 305.312 4.399 70 40 DIIB O=C(CSc1ccccc1)NCCCc1ccccc1Cl 217970544 JMSOPGJSEWCRBO-UHFFFAOYSA-N 319.857 4.181 70 40 DIIB Brc1cccc(-n2ccc([C@H]3OCCS3)c2)c1 216702597 IBYDRESWTZKCAK-ZDUSSCGKSA-N 310.216 4.002 70 40 DIIB CCC[C@@H](OCC(C)C)c1ccc(S(=O)(=O)Cl)cc1 103670660 JOFJOFBDMROYQJ-CQSZACIVSA-N 304.839 4.128 70 40 DIIB Cc1ccc(CN2CCO[C@H]2c2ccn(-c3ccccc3)c2)cc1 216736757 SBBNZYCONWPCOT-NRFANRHFSA-N 318.420 4.317 70 40 DIIB COc1cccc(-n2ccc([C@H]3OCCN3c3ccccc3)c2)c1 216710568 CNJMDCVLDWBGIG-HXUWFJFHSA-N 320.392 4.021 70 40 DIIB Cc1ccc(-n2ccc([C@H]3OCCN3Cc3ccccc3)c2)cc1 216734261 BMCLONUZVDMLPK-OAQYLSRUSA-N 318.420 4.317 70 40 DIIB Cc1ccc([C@H](C)NC(=O)CCCOc2ccccc2)cc1C 218727630 YWTHEBCTSRXQJP-KRWDZBQOSA-N 311.425 4.340 70 40 DIIB CCC[C@H](OCC(C)C)c1ccc(S(=O)(=O)Cl)cc1 103670657 JOFJOFBDMROYQJ-AWEZNQCLSA-N 304.839 4.128 70 40 DIIB Cc1nc2ccccc2cc1-c1nnc(-c2ccc(F)cc2)o1 216665582 CBEGDSOPURJASQ-UHFFFAOYSA-N 305.312 4.399 70 40 DIIB COc1ccc(-c2csc(Nc3ccc(C)cc3)n2)cc1N 217688630 HDTZOTQJTQFKPJ-UHFFFAOYSA-N 311.410 4.453 70 40 DIIB Cc1cccc(CN2CCO[C@@H]2c2ccn(-c3ccccc3)c2)c1 216739496 XTFLIFQPGMOYGN-OAQYLSRUSA-N 318.420 4.317 70 40 DIIB Cc1ccc(-n2ccc([C@@H]3OCCN3Cc3ccccc3)c2)cc1 216734216 BMCLONUZVDMLPK-NRFANRHFSA-N 318.420 4.317 70 40 DIIB Cc1ccc(CCC(=O)N[C@H]2CC(C)(C)Oc3ccccc32)cc1 218534119 XGCHHTWGVFBXHL-SFHVURJKSA-N 323.436 4.346 70 40 DIIB O=C(NCC1(c2ccsc2)CCCC1)c1cc2ccccc2[nH]1 217582280 GJYFKSMIHRGERL-UHFFFAOYSA-N 324.449 4.471 70 40 DIIB O=C(c1cccc(OCc2ccccc2)c1)N1[C@H]2C=CC[C@H]1CC2 218720492 PTTUFVWETBLFSF-OALUTQOASA-N 319.404 4.199 70 40 DIIB Cc1cccc(N2CCO[C@H]2c2ccn(-c3ccc(F)cc3)c2)c1 216715951 MDLPCBQGBGRRNQ-FQEVSTJZSA-N 322.383 4.460 70 40 DIIB S=C(NCCCc1ccccc1Cl)Nc1ccccc1 217934744 MOGKKKNPHTZMLW-UHFFFAOYSA-N 304.846 4.259 70 40 DIIB O=C(/C=C/c1ccsc1)NCC1(c2ccsc2)CCCC1 217482948 VOXVJGQJUPJCSW-ONEGZZNKSA-N 317.479 4.451 70 40 DIIB O=C(NCC1(c2ccsc2)CCCC1)c1c(F)cccc1F 217480657 GVXUORSZRHHVDX-UHFFFAOYSA-N 321.392 4.268 70 40 DIIB O=C(/C=C/c1ccc(Cl)cc1)NCCCc1ccc(F)cc1 217957932 XQYBWGUBEXXJOL-KPKJPENVSA-N 317.791 4.241 70 40 DIIB FC(F)(F)c1cccc(Cn2ccc(-c3cccnc3)n2)c1 216694301 JUFYITJMUZPTOL-UHFFFAOYSA-N 303.287 4.012 70 40 DIIB Cc1c(C(N)=O)c2ccccc2n1Cc1cccc2ccccc12 216947573 BWORDSQDBQSTHS-UHFFFAOYSA-N 314.388 4.250 70 40 DIIB COc1ccc(CN(C)C(=O)c2ccc(C(C)(C)C)cc2)cc1 217857604 LMKOQGKADZMUTQ-UHFFFAOYSA-N 311.425 4.265 70 40 DIIB CC(C)Oc1ccc(CCCNC(=O)/C=C/c2ccccc2)cc1 217883246 WQHVVONUZTUHAM-NTCAYCPXSA-N 323.436 4.236 70 40 DIIB O=C(NCC1(c2ccsc2)CCCC1)Nc1ccccc1 217486018 CNAKGVQGQHWVNU-UHFFFAOYSA-N 300.427 4.382 70 40 DIIB Cc1ccc(N2CCO[C@H]2c2ccn(-c3cccc(F)c3)c2)cc1 216720149 DVWZUHRZBRFJEH-FQEVSTJZSA-N 322.383 4.460 70 40 DIIB Cc1ccc(-n2ccc([C@H]3OCCN3c3ccc(F)cc3)c2)cc1 216731591 FVZXDFWBMNCPAC-HXUWFJFHSA-N 322.383 4.460 70 40 DIIB C[C@H](NC(=O)NC1CCCCC1)c1ccc2c(c1)CCCC2 217271471 UXCNLSCMJVVWIK-AWEZNQCLSA-N 300.446 4.258 70 40 DIIB C/C1=C/[C@@H]2OC(=O)[C@H](CN3CCCCC3)[C@@H]2CC/C=C(\C)CC1 217394366 BYFVAWVWHDPHGP-QADAOBOGSA-N 317.473 4.097 70 40 DIIB Cc1cccc(N2CCO[C@H]2c2ccn(-c3ccccc3)c2)c1 216715034 YKPUOCBALPSXKS-FQEVSTJZSA-N 304.393 4.321 70 40 DIIB C[SiH](OCc1ccc(-c2ccccc2)cc1)c1ccccc1 195772841 DTCCABVYHGUCPX-UHFFFAOYSA-N 304.465 4.131 70 40 DIIB COC(=O)c1cn(C(=O)c2ccc(C(C)C)cc2)c2ccccc12 216950693 AYYSWHKUTSPJJQ-UHFFFAOYSA-N 321.376 4.240 70 40 DIIB CCCC[C@@H](OCCC)c1ccc(S(=O)(=O)Cl)cc1 103670621 PPSXOZXLRNNNQZ-CQSZACIVSA-N 304.839 4.272 70 40 DIIB Nc1nnc(-c2ccc(OCc3cccc4ccccc34)cc2)o1 216853011 XFVCTLRANAZBSD-UHFFFAOYSA-N 317.348 4.051 70 40 DIIB CCOc1ccc(CCCNC(=O)c2ccccc2Cl)cc1 217846407 SZSVIKQWIXWDBZ-UHFFFAOYSA-N 317.816 4.101 70 40 DIIB