smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(=O)N1C(=O)/C(=C2\SC(=S)N([C@H](C(=O)O)C(C)C)C2=O)c2ccccc21 1774350 DZKFMNCMVVFKFB-BSHRGCEOSA-N 404.469 2.260 10 50 HECA COc1ccc(N2CCN(C[C@@H](O)COCc3ccc(OC)c(OC)c3)CC2)cc1 19901744 GZYVNEPQTVORGM-HXUWFJFHSA-N 416.518 2.412 10 50 HECA COc1ccc(N2CC3(CN(C(=O)CCc4nc(-c5ccncc5)no4)C3)C2)cc1 2100545618 YZPWYAIDRURXRV-UHFFFAOYSA-N 405.458 2.422 10 50 HECA CN1C(=O)/C(=C/c2c(NC[C@@H]3CCCO3)nc3ccccn3c2=O)SC1=S 1250932 ZDKHIGAHWBONDP-KWJWQAOWSA-N 402.501 2.116 10 50 HECA CCN(CC)C[C@@H](O)CNc1ccc(NC[C@H]2CO2)c2c1C(=O)c1ccccc1C2=O 3918220 JYOOEVFJWLBLKF-HOTGVXAUSA-N 423.513 2.387 10 50 HECA in-vitro CN(C)c1ncc(/C=C2/C(=O)NC(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cn1 16225327 JJQGYADUTIMIIT-MLPAPPSSSA-N 405.336 2.228 10 50 HECA O=C1/C(=C/N2C[C@H]3C[C@H](C2)c2cccc(=O)n2C3)SC(=S)N1C[C@H]1CCCO1 252694349 JKMBXYXFPVOBRR-WMKZCCPPSA-N 417.556 2.148 10 50 HECA biogenic O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccccc1O 16667651 UGQMWHBTNJPIHF-LCYFTJDESA-N 406.179 2.458 10 50 HECA CCOc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)O)C(=O)O)C2=O)cc1OC 1821604 IKEUZJIPUJOEAW-SRMXYGTFSA-N 411.457 2.223 10 50 HECA COc1ccc(N2CCN(S(=O)(=O)c3ccc4oc(=O)ccc4c3)CC2)cc1 4412567 BKFICHVVJOAKJI-UHFFFAOYSA-N 400.456 2.313 10 50 HECA COc1ccc(C(=O)Oc2ccc(C=C3C(=O)NC(=O)NC3=O)cc2Cl)cc1 1175667 YIJUKYJSZMJVPY-UHFFFAOYSA-N 400.774 2.317 10 50 HECA Cc1nn(-c2ccc(Br)cc2)c(O)c1C=C1C(=O)N(C)C(=O)N(C)C1=O 2898607 WYTSWEBDKLFQNP-UHFFFAOYSA-N 419.235 2.083 10 50 HECA CN1CCCc2cc(CNC(=O)C[C@@H]3C(=O)NCCN3Cc3ccccc3F)ccc21 55088189 TVKDFZZDUOFCKA-JOCHJYFZSA-N 424.520 2.215 10 50 HECA CCn1nc(C)c(C(=O)NCc2ccc(N3CCN(C(C)=O)CC3)cc2)c1Cl 170604777 HUKDIAAFTUBGDV-UHFFFAOYSA-N 403.914 2.463 10 50 HECA COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O[C@H](C)C(=O)O)cc3)C2=O)cc1 2274292 XXKOFOLFHZAQIB-PBSOMRJOSA-N 410.382 2.214 10 50 HECA NC(=O)CN1C(=O)/C(=C2\SC(=S)N(C3CCCCC3)C2=O)c2ccccc21 13370647 GLWSMNZJPOIFGJ-NXVVXOECSA-N 401.513 2.423 10 50 HECA O=S(=O)(Nc1ncccn1)c1ccc(NC(=S)NCc2ccccn2)cc1 6208103 SKTPMWPMFWLBRZ-UHFFFAOYSA-N 400.489 2.159 10 50 HECA CCCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCOC)C1=O 12759906 MQNWFEHKLJPLFW-QBFSEMIESA-N 404.517 2.364 10 50 HECA COc1cccc(CN2CCc3nnc([C@@H](CC(C)C)NC(C)=O)n3CC2)c1O 12149206 KOJQCSNFFOSPGJ-QGZVFWFLSA-N 401.511 2.274 10 50 HECA O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(O)cc1O 8435023 UDSAIGJDGQVEOV-QPEQYQDCSA-N 422.178 2.164 10 50 HECA COc1ccc(N2CCN(C[C@H](O)COCc3ccc(OC)c(OC)c3)CC2)cc1 19901746 GZYVNEPQTVORGM-FQEVSTJZSA-N 416.518 2.412 10 50 HECA COC(=O)C1=C(C(=O)OC)C2(O[C@@H]1c1cccc(F)c1)C(=O)c1ccccc1C2=O 4119431 BEYHXTRSACTXAI-QGZVFWFLSA-N 410.353 2.358 10 50 HECA C[C@@H](NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccc(N2CCCCC2)cc1 72446899 WMNVJUNDKJHIPH-MJGOQNOKSA-N 422.595 2.373 10 50 HECA CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@](CC(C)C)(C(=O)O)N[C@H]2c1cccc(OC)c1O 245257071 WJCIXUMIZZRTKY-GEYWLOKFSA-N 418.490 2.316 10 50 HECA COc1ccc(N2CCN([C@H]3CCCN(C(=O)CCN4CCCCO4)C3)CC2)cc1 55088825 JUAJUELZFWYFCD-NRFANRHFSA-N 416.566 2.226 10 50 HECA O=C1NC(=O)N(Cc2ccccc2)C(=O)/C1=C/Nc1ccc(N2CCOCC2)cc1 5593893 DQGODBVERAMLPZ-XMHGGMMESA-N 406.442 2.098 10 50 HECA CCC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 169293983 QVVUVUFAZOMDEA-ZQAYVECASA-N 408.454 2.461 10 50 HECA COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1OC(=O)c1cccc(Cl)c1 686350 YBWIJXOJSBDDSR-UHFFFAOYSA-N 416.842 2.482 10 50 HECA Cc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)C2=O)cc1 6798467 CHINWIJUEXBIAC-PDGQHHTCSA-N 423.450 2.364 10 50 HECA CCCCN1C(=O)/C(=C\c2c(NCCO)nc3c(C)cccn3c2=O)SC1=S 6042632 AOYHOOBAHRSNFL-SDNWHVSQSA-N 418.544 2.408 10 50 HECA O=C1/C(=C/c2cn[nH]c2-c2ccccc2)SC(=S)N1[C@H]1CCS(=O)(=O)C1 4311597 WWEQXXKRAQJVAP-IAOKNECISA-N 405.526 2.465 10 50 HECA COc1cccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC)c(OC)c3OC)C2=O)c1 4823171 BAVLXMQPPHBICY-GDNBJRDFSA-N 412.398 2.387 10 50 HECA c1cc(N(C[C@H]2CO2)C[C@@H]2CO2)ccc1Cc1ccc(N(C[C@H]2CO2)C[C@@H]2CO2)cc1 100651261 FAUAZXVRLVIARB-OQQNJPJOSA-N 422.525 2.485 10 50 HECA in-vitro CCN(CC)c1ccc(CNC(=O)NCc2ccc(S(=O)(=O)CCO)cc2)cc1 790227494 KBEHEENEVSDSKA-UHFFFAOYSA-N 419.547 2.298 10 50 HECA COc1ccc(N2CC3(CN(C(=O)c4ccc(C)c(N5CCNC5=O)c4)C3)C2)cc1 2100556827 JDQLLKRLYOFTTM-UHFFFAOYSA-N 406.486 2.496 10 50 HECA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C(C)C)C3=O)c(NCCO)nc12 2390523 HZIBSZIEMLQZAE-LCYFTJDESA-N 404.517 2.017 10 50 HECA Cc1cc(C(=O)NCc2ccc(N3CCOCC3)cc2)ccc1N(C)S(C)(=O)=O 65362291 YLBXQNRLRKCZDW-UHFFFAOYSA-N 417.531 2.157 10 50 HECA O=C(Cn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21)Nc1ccc(F)cc1 1186612 WHYYHJHLAOETRC-UHFFFAOYSA-N 406.373 2.169 10 50 HECA COc1ccccc1N1C(=O)NC(=O)/C(=C\NC[C@]2(C)C[C@H](O)CC(C)(C)C2)C1=O 5977504 KPUFAGKLWMCSBA-HARGMRACSA-N 415.490 2.329 10 50 HECA COc1ccc(/C=C2/SC(=S)N([C@@H](CCC(=O)O)C(=O)O)C2=O)c(OC)c1 1831471 MWMWQXCJMCUJEV-DELQEKLWSA-N 411.457 2.223 10 50 HECA COc1cc(/C=C2\SC(=O)NC2=S)ccc1OC(=O)C[C@H]1SC(=O)NC1=O 15856684 YIBFTFAUZKVPRB-KMFOOYFMSA-N 424.481 2.467 10 50 HECA COc1cc(/C=C2\SC(=O)NC2=S)ccc1OC(=O)C[C@@H]1SC(=O)NC1=O 15856681 YIBFTFAUZKVPRB-QIMWGGGBSA-N 424.481 2.467 10 50 HECA COc1ccccc1N1C(=O)NC(=O)/C(=C\NC[C@@]2(C)C[C@@H](O)CC(C)(C)C2)C1=O 19460985 KPUFAGKLWMCSBA-KZZSKKKRSA-N 415.490 2.329 10 50 HECA Cc1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1N(C)S(C)(=O)=O 65364064 RDIGPOFGCKOBMD-UHFFFAOYSA-N 417.531 2.157 10 50 HECA CCOC(=O)[C@@H]1[C@H](c2ccc(N(CC)CC)cc2)NC(=S)N[C@]1(O)C(F)(F)F 238950570 YRRUSJWDSVYMCO-GRDNDAEWSA-N 419.469 2.482 10 50 HECA O=C(CCN1C(=O)/C(=C/c2ccccc2)SC1=S)NCCCN1CCOCC1 19792440 VXMOKXBJRMKILQ-ICFOKQHNSA-N 419.572 2.116 10 50 HECA O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])N1CCN(c2ccc3c(c2)OCO3)CC1 2921604 HXJHZMHDPMYTFU-UHFFFAOYSA-N 400.347 2.194 10 50 HECA CC[C@]1(C(=O)O)N[C@H](c2cccc(OC)c2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245235649 MOQAUDDKBXNPOO-SVQXRNPESA-N 410.426 2.084 10 50 HECA CCOC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)C1=O 9113686 KYCWOGWZDXTGON-XNTDXEJSSA-N 421.431 2.031 10 50 HECA CCN1C(=O)/C(=C/c2c(N3CCOCC3)nc3c(C)cccn3c2=O)SC1=S 1190366 KUBSPCALXRKEHZ-KAMYIIQDSA-N 416.528 2.061 10 50 HECA COc1ccc(N2CCN(C[C@H](O)COCc3ccc4c(c3)OCO4)CC2)cc1 20109787 BSEHHVRCVOMOPP-IBGZPJMESA-N 400.475 2.124 10 50 HECA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(NC[C@H]3CCCO3)nc12 12796838 QPZQGUGEBBZTHK-OJLMPMFISA-N 416.528 2.425 10 50 HECA COc1ccc2[nH]c([C@@H](C)NC(=O)c3cc(NS(C)(=O)=O)ccc3O)nc2c1 170598448 NVUKRLRQDVDJGU-SNVBAGLBSA-N 404.448 2.140 10 50 HECA COc1ccc(C2=NN(C(C)=O)[C@@H](c3cccc(NS(C)(=O)=O)c3)C2)c(O)c1 252510898 ZRAQXAMIRASIKS-GOSISDBHSA-N 403.460 2.470 10 50 HECA COc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCOCC3)C2=O)cc1OC 15799700 VXZXNAVDTHDWCS-VBKFSLOCSA-N 422.528 2.154 10 50 HECA CCOc1cccc([C@@H]2N[C@H](C(=O)O)[C@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]32)c1O 245296176 KZXJWBQRSPEOQL-OWSLCNJRSA-N 410.426 2.003 10 50 HECA C[C@]1(C(=O)O)N[C@H](c2cc(Cl)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 245256311 OLRUNIKMULYONL-WOYCLPQFSA-N 414.845 2.335 10 50 HECA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccc(C(=O)O)cc1 9892557 KRMGHDDSZAWAAP-UHFFFAOYSA-N 424.409 2.406 10 50 HECA Cc1csc(-c2coc3c(C)c(O)c(CN4CCN(CCO)CC4)cc3c2=O)n1 20057493 SQJYZQMGTGFFDS-UHFFFAOYSA-N 415.515 2.349 10 50 HECA biogenic COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1ccc(OC)c([N+](=O)[O-])c1 897935 ZEZLSVGRTCPRDW-WJQTUHTMSA-N 402.403 2.455 10 50 HECA COc1ccc(/C=C2/SC(=S)N([C@H](CCC(=O)O)C(=O)O)C2=O)c(OC)c1 1831473 MWMWQXCJMCUJEV-ZTFCMROMSA-N 411.457 2.223 10 50 HECA COc1ccc(N2C(=O)/C(=C\c3cc(OC)c(O)c(OC)c3)C(=O)NC2=S)cc1 5044079 SGTXRQJGTSTWOA-ZSOIEALJSA-N 414.439 2.249 10 50 HECA COC(=O)CCNc1cccc2c1C(=O)c1cccc(NCCC(=O)OC)c1C2=O 3880736 ZVYPGCZSQMNFTP-UHFFFAOYSA-N 410.426 2.412 10 50 HECA Cc1cccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)C2=O)c1 8439126 INMLYUKWQAEKEO-PDGQHHTCSA-N 423.450 2.364 10 50 HECA CCOc1ccc(N2C(=O)NC(=O)/C(=C/c3ccc(OC)c(C(=O)O)c3)C2=O)cc1 5023807 WFJVPQMRHWSVTF-WJDWOHSUSA-N 410.382 2.459 10 50 HECA O=C(CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)NC1=NCCS1 1767873 NSEIKEDIIWTOAI-JYRVWZFOSA-N 421.525 2.226 10 50 HECA CN1CCN(c2ccc(CNC(=O)c3ccc(CN4CCOCC4)cc3)cc2)CC1 65363551 GALLSGRKQFXAII-UHFFFAOYSA-N 408.546 2.201 10 50 HECA COc1ccc(N2CCN(C3=NC(=O)C[C@H](C(=O)Nc4cccc(C)c4)N3)CC2)cc1 4973724 UFNAFIYHIQAMHL-HXUWFJFHSA-N 421.501 2.009 10 50 HECA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)c4cc(C(C)=O)n[nH]4)C3)CC2)cc1 32577772 CKDWFNQIVOWNGB-GOSISDBHSA-N 411.506 2.048 10 50 HECA Cc1cc(/C=C2\C(=O)NC(=S)N(C)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 9111069 BUQTUCBJTUOXEA-CPNJWEJPSA-N 424.526 2.187 10 50 HECA CCOc1cccc(CN2CCc3nnc(CNC(=O)[C@H](C)CC)n3CC2)c1O 11788629 MSJIWSWBUAJJFH-OAHLLOKOSA-N 401.511 2.103 10 50 HECA O=C(CN1C(=O)S/C(=C\c2ccc(N3CCCC3)cc2)C1=O)N1CCOCC1 1133989 UCWNTIHLWWZDCN-LGMDPLHJSA-N 401.488 2.182 10 50 HECA O=C([C@@H]1CN(C(=O)/C=C/c2ccc(Cl)nc2)c2ccccc2O1)N1CCOCC1 759778301 AVTWDCTVUCBSHC-IWHGQQBYSA-N 413.861 2.401 10 50 HECA Cc1cc(C(=O)NCc2ccc(N3CCOCC3)cc2)ccc1NS(C)(=O)=O 10112160 WJNKRBAIQZWULR-UHFFFAOYSA-N 403.504 2.133 10 50 HECA Cc1cc(/C=C2\SC(=O)N(CC(=O)N3CCOCC3)C2=O)ccc1N1CCCC1 15011273 AHPUWGZQPJZOAP-AQTBWJFISA-N 415.515 2.490 10 50 HECA NS(=O)(=O)c1ccc(Oc2cc(O)c3c(c2O)C(=O)c2ccccc2C3=O)cc1 5379207 IBWISTDRFDOULJ-UHFFFAOYSA-N 411.391 2.313 10 50 HECA COc1cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)cc(Br)c1O 967115 DSTMPHJEFHUXQE-RUDMXATFSA-N 404.263 2.449 10 50 HECA C[C@H]1CCCN(c2ccc(CNC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)C1 244659784 HIQJKHZFDHJIFO-HKUYNNGSSA-N 422.595 2.058 10 50 HECA CCC(=O)N[C@H](c1nnc2n1CCN(Cc1cc(OC)ccc1O)CC2)C(C)C 14999335 ZJURJPIZGIEECE-FQEVSTJZSA-N 401.511 2.274 10 50 HECA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCc1ccc(C(=O)O)cc1 4952041 IGRZFXKBHGVWQW-UHFFFAOYSA-N 410.382 2.112 10 50 HECA COc1ccc(N2CCN(C[C@H](O)COc3c(OC)cccc3OC)CC2)cc1 85842855 BYQQSSSIBFCTJP-SFHVURJKSA-N 402.491 2.274 10 50 HECA CCOc1cc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)ccc1O 15724053 JAKBVEUMXICYID-YBEGLDIGSA-N 401.444 2.244 10 50 HECA COc1ccc(N2CCN(C(=O)c3cc4c(=O)n5ccccc5nc4n3C)CC2)cc1 2916993 TWZXHIHBTKDMGW-UHFFFAOYSA-N 417.469 2.157 10 50 HECA C[C@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)C1 72442017 HIQJKHZFDHJIFO-PKOBYXMFSA-N 422.595 2.058 10 50 HECA COc1cc(O)c(CN2CCN(CCO)CC2)c2oc(-c3ccccc3)cc(=O)c12 20623441 RAOVIVFCXSOPOO-UHFFFAOYSA-N 410.470 2.284 10 50 HECA biogenic COc1ccc(C(=O)Oc2ccc(C=C3C(=O)N(C)C(=O)N(C)C3=O)cc2OC)cc1 1122743 PITWMRNJYRTQHK-UHFFFAOYSA-N 424.409 2.357 10 50 HECA CCCCN1C(=O)/C(=C/c2c(NCCO)nc3c(C)cccn3c2=O)SC1=S 2992050 AOYHOOBAHRSNFL-KAMYIIQDSA-N 418.544 2.408 10 50 HECA COc1ccc(N2CCN(C[C@H](O)COC[C@@H]3COc4ccccc4O3)CC2)cc1 19973547 LQWIQVOWZCGHSX-PZJWPPBQSA-N 414.502 2.035 10 50 HECA COC(=O)c1ccc(N2C(=O)N=C(O)/C(=C\c3ccccc3OCC(=O)O)C2=O)cc1 16246739 QTDYQDWNSZEXCV-XNTDXEJSSA-N 424.365 2.443 10 50 HECA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCCO)c4ccccc34)[C@H]21 1775972032 SZGPNTRPNHVCHB-QHCPKHFHSA-N 418.497 2.287 10 50 HECA CC[C@]1(C(=O)O)N[C@H](c2cc(OC)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 169300039 QRYRWGOVFXJNOH-ZQAYVECASA-N 424.453 2.080 10 50 HECA COc1ccc(/C=C2/SC(=S)N(CCCC(=O)N3CCN(C)CC3)C2=O)cc1 15986511 HYJADUFZRIQZED-SAPNQHFASA-N 419.572 2.451 10 50 HECA COc1ccc(/C=C2/SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1 13575217 ROXSVTHVYLYGQN-DTQAZKPQSA-N 405.545 2.061 10 50 HECA Cc1cccc(NC(=O)COc2ccc(Cl)cc2C=C2C(=O)NC(=O)NC2=O)c1 2818877 HHFPZMKWBWDQDU-UHFFFAOYSA-N 413.817 2.415 10 50 HECA CCN1C(=O)/C(=C\c2c(N3CCOCC3)nc3ccc(C)cn3c2=O)SC1=S 6046414 WRYMFAQGWORQLI-GXDHUFHOSA-N 416.528 2.061 10 50 HECA CC(C)Oc1ccc(N2CC(=O)N(c3ccccc3)[C@H]3CS(=O)(=O)C[C@H]32)cc1 1875265431 PKDGADRFQHWIPT-UXHICEINSA-N 400.500 2.493 10 50 HECA COc1ccc(N2CCN(C(=O)CN3C(=O)C(c4ccccc4)=NC3(C)C)CC2)cc1 169765546 RSBMCCSJBCGMIG-UHFFFAOYSA-N 420.513 2.411 10 50 HECA COc1ccccc1OCCn1cc(C=C2C(=O)NC(=O)NC2=O)c2ccccc21 2954397 FMXXAHZJJRUHIQ-UHFFFAOYSA-N 405.410 2.478 10 50 HECA C[C@@H]1CCCCN1C(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 1126478 POIIIVOKQJQMPF-OAHLLOKOSA-N 422.485 2.476 10 50 HECA CC[C@H](C)N1C(=O)/C(=C/c2c(NCCO)nc3c(C)cccn3c2=O)SC1=S 5042501 UHPUYVFNDQARHV-GVIGZQTCSA-N 418.544 2.407 10 50 HECA C[C@H]1CCCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)C1 72117752 NGCLKWOIHZUFNP-KRWDZBQOSA-N 422.595 2.058 10 50 HECA COC(=O)c1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O)c(Cl)c3)C2=O)cc1 1174887 SELUVYHZZYAHPP-MDWZMJQESA-N 400.774 2.499 10 50 HECA O=C1NC(=O)C(=Cc2ccc(OC(=O)c3ccc(Br)cc3)cc2)C(=O)N1 1234217 VCTSBFXFLOXABP-UHFFFAOYSA-N 415.199 2.418 10 50 HECA Cn1c(=O)n(C)c2cc(/C=C3/C(=O)NN(c4cccc(C(F)(F)F)c4)C3=O)ccc21 16265041 OFRDTWLISOKDAY-ZSOIEALJSA-N 416.359 2.357 10 50 HECA COCCCNc1nc2nonc2nc1N1CCN(c2ccc(OC)cc2)C[C@@H]1C 11665288 ZYXXWRSLYVKKDF-AWEZNQCLSA-N 413.482 2.185 10 50 HECA C[C@H]1Oc2c(cccc2C(=O)NCc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)NC1=O 729328579 SMNDVCDEBHKSJA-GDBMZVCRSA-N 422.485 2.038 10 50 HECA COC(=O)c1ccc(N2C(=O)N=C(O)/C(=C\c3ccc(OCC(=O)O)cc3)C2=O)cc1 16225917 LNJVDWYODFPWLL-MHWRWJLKSA-N 424.365 2.443 10 50 HECA CCC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 248197124 QVVUVUFAZOMDEA-XWQURZDVSA-N 408.454 2.461 10 50 HECA CC(C)CN1C(=O)/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC1=S 1883110 SLLOUNKHOPBWNS-UVTDQMKNSA-N 418.544 2.346 10 50 HECA COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCC(=O)O 2248754 CZEJIMLLFXJWQC-CXUHLZMHSA-N 424.409 2.442 10 50 HECA COc1ccc(N2CCN(C(=O)Cn3nc(-c4cccs4)ccc3=O)CC2)cc1 49548366 UNRMZOYDAPJQFC-UHFFFAOYSA-N 410.499 2.329 10 50 HECA O=C1NN(c2ccc(F)cc2)C(=O)/C1=C\c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 6997657 SLMLGEVIYAMSCR-YVLHZVERSA-N 417.352 2.431 10 50 HECA CN1c2ccccc2C(=O)N2CCc3c(n(CC(=O)NCCCO)c4ccccc34)[C@@H]21 1772501285 SZGPNTRPNHVCHB-HSZRJFAPSA-N 418.497 2.287 10 50 HECA COCCCNc1nc2nonc2nc1N1CCN(c2ccc(OC)cc2)C[C@H]1C 11665287 ZYXXWRSLYVKKDF-CQSZACIVSA-N 413.482 2.185 10 50 HECA O=C1NC(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 13569704 QCZNRBZYYHRWHF-ACCUITESSA-N 401.419 2.087 10 50 HECA O=C(c1cccs1)[C@@H]1[C@H](c2ccc(O)c(O)c2)NC(=S)N[C@@]1(O)C(F)(F)F 226355877 NPWJRDXXBDLFEB-HUBLWGQQSA-N 418.418 2.428 10 50 HECA CCN1CCN(c2ccc(CNC(=O)c3nn(C)c4ccccc4c3=O)cc2F)CC1 2325726359 USUSGXWMXRULMP-UHFFFAOYSA-N 423.492 2.145 10 50 HECA COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(OC)c(OC)cc3OC)C2=O)cc1 1233282 HGEBZXSTVZLMRJ-OQLLNIDSSA-N 412.398 2.387 10 50 HECA O=C(O)[C@]1(CC2CC2)CN(C2CCN(c3ccc4c(c3)OCO4)CC2)CC[C@@H]1O 1875251393 FNZVBCJMZOKXHE-RBBKRZOGSA-N 402.491 2.322 10 50 HECA CS(=O)(=O)Oc1ccc(/C=C2/C(=N)N3N=C(c4ccco4)SC3=NC2=O)cc1 6378769 MTMWQQWUKWYOTB-LITBSJMGSA-N 416.440 2.285 10 50 HECA O=C([C@H]1CCCO1)N1CCCN(C2CCN(c3ccc4c(c3)OCO4)CC2)CC1 1772809402 AJEQZULCCILXDD-HXUWFJFHSA-N 401.507 2.097 10 50 HECA O=C(O)CCn1cc(/C=C2/C(=O)NC(=S)N=C2O)c(-c2cccc(Cl)c2)n1 20149119 HRAKUZPJAJKDEJ-UHFFFAOYSA-N 404.835 2.433 10 50 HECA CCC[C@]1(C(=O)O)N[C@H](c2cccc(OC)c2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 248203867 YNBOUNHVJFIIOE-MIVHDCIWSA-N 424.453 2.474 10 50 HECA CCC[C@]1(C(=O)O)N[C@H](c2cccc(OC)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 248203869 YNBOUNHVJFIIOE-OVCNXMPXSA-N 424.453 2.474 10 50 HECA O=C1NC(=O)C(=Cc2ccccc2OS(=O)(=O)c2ccc3ccccc3c2)C(=O)N1 2948778 TYKWVWZIPNDCAR-UHFFFAOYSA-N 422.418 2.357 10 50 HECA COc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=S)NC2=O)cc1 4724791 QQKNAMQONXLIKM-UHFFFAOYSA-N 404.451 2.462 10 50 HECA O=C(O)c1cc(NS(=O)(=O)c2ccc(I)cc2)ccc1O 8834390 HCABAGBJLLEBKO-UHFFFAOYSA-N 419.196 2.496 10 50 HECA CC(C)C(=O)NCCc1nnc2n1CCN(Cc1ccc(N3CCCC3)cc1)CC2 11841014 ZAYYWGDWVWTKAH-UHFFFAOYSA-N 410.566 2.251 10 50 HECA Cc1ccc(/C=C2\SC(=S)N(CC(=O)NCCCN3CCOCC3)C2=O)cc1 15799613 ACWGZZSKUKTWQL-LGMDPLHJSA-N 419.572 2.035 10 50 HECA CCN(CCO)C(=O)CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S 2980434 WDDYBJOJQGMEQG-WJDWOHSUSA-N 422.528 2.238 10 50 HECA O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 1092460 ZLNXJYLLTKMSPC-RVDMUPIBSA-N 401.806 2.436 10 50 HECA CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@@](CC(C)C)(C(=O)O)N[C@H]2c1ccc(OC)cc1O 245234392 APXRCPCJZBJNDW-SUWCGCSTSA-N 418.490 2.316 10 50 HECA CC1=N[N+]([C@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc(OC(F)(F)F)cc1 340839122 HIWHSVUMJMATTC-LBPRGKRZSA-N 403.382 2.124 10 50 HECA CSCC[C@@H](C(=O)O)N1C(=O)/C(=C2/C(=O)N(C)c3ccccc32)SC1=S 1806926 GFRYRBGVWXWDJG-IBPBOOLHSA-N 408.526 2.441 10 50 HECA O=C1NC(=O)C(=Cc2ccc(OCc3ccc(C(=O)O)cc3)c(Cl)c2)C(=O)N1 1132948 MBQFPEYHPOIPQR-UHFFFAOYSA-N 400.774 2.367 10 50 HECA COc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)C1=O 5043585 DYXLCVNSDOQINW-LCYFTJDESA-N 412.398 2.387 10 50 HECA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1cccc(C)c1 1115492 RBONCGLQWDEJKJ-UHFFFAOYSA-N 423.425 2.161 10 50 HECA Cc1c(NS(C)(=O)=O)cccc1C(=O)NCc1ccc(N2CCOCC2)cc1 13676461 SNMKRGGOKKXYGZ-UHFFFAOYSA-N 403.504 2.133 10 50 HECA C[C@@H](NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1)c1ccc(N2CCCCC2)cc1 72119373 CZNHWNVNOGXVPT-QGZVFWFLSA-N 422.595 2.373 10 50 HECA O=C1NC(=O)N(Cc2ccccc2Cl)C(=O)/C1=C/NCc1ccc2c(c1)OCO2 5649797 FTFYYKQPQOZXNY-NTEUORMPSA-N 413.817 2.321 10 50 HECA Cc1cccn2c(=O)c(/C=C3\SC(=S)NC3=O)c(NC[C@H]3CCCO3)nc12 13427398 HIBPKHHIODYTLR-JYVXZMADSA-N 402.501 2.083 10 50 HECA CCCCN1C(=O)/C(=C2\SC(N3CCC(C(N)=O)CC3)=NC2=O)c2ccccc21 15230908 FXAMWJMZSPQGJO-MSUUIHNZSA-N 412.515 2.371 10 50 HECA COc1ccccc1N1C(=O)NC(=O)/C(=C\NC[C@@]2(C)C[C@H](O)CC(C)(C)C2)C1=O 19460988 KPUFAGKLWMCSBA-ASINANTBSA-N 415.490 2.329 10 50 HECA CCNc1nc(NCC)n2c(SCC(=O)c3ccc4c(c3)OCCO4)nnc2n1 643801 VIFDFYQALNGATJ-UHFFFAOYSA-N 415.479 2.129 10 50 HECA COc1ccc(N2CCN(c3nc(N4CCCC4)nc(N4CCCC4)n3)CC2)cc1 717833 OIRAJUJEVQTKIH-UHFFFAOYSA-N 409.538 2.407 10 50 HECA CCOC(=O)c1ccc(N/C=C2/C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)cc1 3004046 OWEBJHDRGJSNLC-ATVHPVEESA-N 409.398 2.451 10 50 HECA C[C@@H]1CCCN(c2ccc(CNC(=O)[C@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)C1 244659785 HIQJKHZFDHJIFO-MJGOQNOKSA-N 422.595 2.058 10 50 HECA O=C(NCc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2F)nn1 11821989 FXFNBDUGDFWIHM-UHFFFAOYSA-N 413.428 2.371 10 50 HECA COC(=O)CCNc1ccc(NCCC(=O)OC)c2c1C(=O)c1ccccc1C2=O 3832836 WZMSDCFOZRIZEJ-UHFFFAOYSA-N 410.426 2.412 10 50 HECA Cc1ccc2c(c1)C(=O)N(CC(=O)N1CCN(c3ccc4c(c3)CCC4)CC1)C2=O 1875257699 UHMJUXQTNRUGQL-UHFFFAOYSA-N 403.482 2.429 10 50 HECA C[C@]1(C(=O)O)N[C@H](c2cc(Cl)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 245256310 OLRUNIKMULYONL-OPOADAIRSA-N 414.845 2.335 10 50 HECA c1cc(N(C[C@H]2CO2)C[C@@H]2CO2)ccc1Cc1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1 100246498 FAUAZXVRLVIARB-VPBXCIAMSA-N 422.525 2.485 10 50 HECA in-vitro CCOc1cccc(CN2CCc3nnc(CNC(=O)[C@@H](C)CC)n3CC2)c1O 11788628 MSJIWSWBUAJJFH-HNNXBMFYSA-N 401.511 2.103 10 50 HECA CNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C[C@H]2CCCO2)C1=O 13427020 GLUITQFSARZBLK-OJLMPMFISA-N 416.528 2.425 10 50 HECA CCOc1ccc(/C=C2\SC(=S)N(CC(=O)N3CCN(C)CC3)C2=O)cc1 19867659 BLQYCJDGECXCMS-VBKFSLOCSA-N 405.545 2.061 10 50 HECA O=S(=O)(NCc1ccc(N2CCNCC2)c(F)c1)C1=Cc2ccccc2OC1 253416074 WCKVRSXOIHWHJQ-UHFFFAOYSA-N 403.479 2.088 10 50 HECA Cc1c(C(=O)NCc2ccc(N3CCOCC3)cc2)cccc1N(C)S(C)(=O)=O 65363439 YQMLSDIPWBKEQF-UHFFFAOYSA-N 417.531 2.157 10 50 HECA COc1ccc(N2CCN(C(=O)Cn3nc(-c4ccccc4F)ccc3=O)CC2)cc1 40268032 SHVJLDHZDOEZAS-UHFFFAOYSA-N 422.460 2.407 10 50 HECA Cc1cc(CO)c(C)n1-c1cc(S(=O)(=O)N2CCOCC2)ccc1N1CCCC1 1875390943 QZDKUMFQEUAMMC-UHFFFAOYSA-N 419.547 2.208 10 50 HECA COc1cc(N2CCC(CO)(NC(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])cc1OC 225531812 PRLPWSOIWUNNHM-UHFFFAOYSA-N 411.455 2.468 10 50 HECA COc1ccccc1N1C(=O)NC(=O)/C(=C\NC[C@]2(C)C[C@@H](O)CC(C)(C)C2)C1=O 5977498 KPUFAGKLWMCSBA-JLPWOJAVSA-N 415.490 2.329 10 50 HECA CCCCN1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S 2228031 CVMWDZNSADMRSU-QBFSEMIESA-N 404.517 2.100 10 50 HECA CN1C(=O)C(=Cc2cc(Br)c(Br)o2)C(=O)N(C)C1=S 2584644 CBUYLUSKCYGJAK-UHFFFAOYSA-N 408.071 2.403 10 50 HECA CN(C)c1ncc(/C=C2/C(=O)NC(=S)N(c3cccc(C(F)(F)F)c3)C2=O)cn1 16214193 KPFLOUZJVOTYRJ-MLPAPPSSSA-N 421.404 2.393 10 50 HECA COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(OC)c(OC)c3OC)C2=O)cc1 1192467 RKQWBGFYJKVORQ-RVDMUPIBSA-N 412.398 2.387 10 50 HECA COc1ccc(N2CCN(C(=O)CCNS(=O)(=O)c3ccc(C)cc3)CC2)cc1 6702422 GNQRLZHMCHSBMK-UHFFFAOYSA-N 417.531 2.021 10 50 HECA CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)ccc1O 1178264 LKKXAFDRMLTEGY-XNTDXEJSSA-N 410.382 2.244 10 50 HECA CN(C)c1ccc(CN2CCc3nnc(CNC(=O)Cc4ccccc4)n3CC2)cc1 15003288 UVYOUCLULXMVIW-UHFFFAOYSA-N 418.545 2.261 10 50 HECA O=C(O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccccc3)C2=O)cc1Cl 2727019 LYULREBDUQSGRF-MDWZMJQESA-N 400.774 2.470 10 50 HECA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CCN4CCCCO4)C3)CC2)cc1 55088824 JUAJUELZFWYFCD-OAQYLSRUSA-N 416.566 2.226 10 50 HECA COc1ccc(N2C(=O)NC(=O)/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc1 1192475 AMFMPIGUMKAIBB-OQLLNIDSSA-N 412.398 2.387 10 50 HECA CCOc1cc(/C=C2/SC(=S)N([C@H](CCC(=O)O)C(=O)O)C2=O)ccc1O 1749862 SNEHKDPIYGHALF-SEEODLKFSA-N 411.457 2.310 10 50 HECA CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)CC1 18044031 DOOGRRUHBOBOSF-PTNGSMBKSA-N 405.838 2.082 10 50 HECA COC(=O)C1=C(C(=O)OC)C2(O[C@H]1c1ccc(F)cc1)C(=O)c1ccccc1C2=O 4770283 AZPRCVKFJLTYGH-KRWDZBQOSA-N 410.353 2.358 10 50 HECA CCOC(=O)c1nn(CCO)c2c1CN(Cc1ccc(N(CC)CC)cc1)CC2 14533816 OKQYJTLLDAOWHM-UHFFFAOYSA-N 400.523 2.457 10 50 HECA Cc1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1NS(C)(=O)=O 10112158 WQJFQPLPAWZETI-UHFFFAOYSA-N 403.504 2.133 10 50 HECA CN(C)c1ccc(CNC(=O)c2cc(-c3ccco3)n3cnc(C(N)=O)c3n2)cc1 1875350482 PCZQRIHOFUMOBL-UHFFFAOYSA-N 404.430 2.084 10 50 HECA Cn1cc(CN2CCN(C3=NC(=O)/C(=C/c4cccc([N+](=O)[O-])c4)S3)CC2)cn1 20606585 ZGSUYZDLFKGREX-YVLHZVERSA-N 412.475 2.116 10 50 HECA Cn1cncc1CN(CCO)C(=O)CC1(c2ccccc2)C(=O)c2ccccc2C1=O 1704312039 XPOVOWXCRBICHE-UHFFFAOYSA-N 417.465 2.148 10 50 HECA O=C([C@@H]1CCCO1)N1CCCN(C2CCN(c3ccc4c(c3)OCO4)CC2)CC1 1772809398 AJEQZULCCILXDD-FQEVSTJZSA-N 401.507 2.097 10 50 HECA CN1C(=O)C(=Cc2ccccc2OCC(=O)Nc2ccccc2)C(=O)N(C)C1=S 1151092 SPYFOVQVZBLQJB-UHFFFAOYSA-N 409.467 2.303 10 50 HECA COc1cccc(OC[C@@H](O)CNC2CCN(c3ccc4c(c3)OCO4)CC2)c1 952983875 RNHNQNPGGHRPBR-SFHVURJKSA-N 400.475 2.422 10 50 HECA COc1ccc([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)N(C)C(=S)N(C)C2=O)o1 1186557 ZLZCAZNRJDDATF-UHFFFAOYSA-N 401.400 2.462 10 50 HECA COc1ccc(N2CCN([C@H]3CCCN(S(=O)(=O)c4cccnc4)C3)CC2)cc1 23505663 ZNRPPQQCHQLYJX-IBGZPJMESA-N 416.547 2.066 10 50 HECA COc1ccc(N2CCN(C[C@@H](O)COC[C@H]3COc4ccccc4O3)CC2)cc1 19973548 LQWIQVOWZCGHSX-CTNGQTDRSA-N 414.502 2.035 10 50 HECA COc1cc(OC)c(NC=C2C(=O)N([C@@H]3CCS(=O)(=O)C3)N=C2C)cc1Cl 2082945804 ZNNXWBTUWVXUAA-LLVKDONJSA-N 413.883 2.058 10 50 HECA Cc1ccc(S(=O)(=O)Oc2ccccc2C=C2C(=O)N(C)C(=O)N(C)C2=O)cc1 2947669 GLVAIKAHDLWBCH-UHFFFAOYSA-N 414.439 2.197 10 50 HECA COc1ccc(OC)c(N2C(=O)NC(=O)/C(=C/Nc3ccc4c(c3)OCO4)C2=O)c1 17086456 KTORTTGUUSFTCQ-LCYFTJDESA-N 411.370 2.011 10 50 HECA CCCN1C(=O)/C(=C2\SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21 13647050 ZAYHMOFSNLOSPL-ICFTUWFRSA-N 422.553 2.202 10 50 HECA Cc1nn(C)cc1[C@@H]1CC(c2ccc(O)cc2)=NN1c1ccc(S(N)(=O)=O)cc1 227173451 CKSWZIQWJGPMKQ-FQEVSTJZSA-N 411.487 2.437 10 50 HECA CC[C@]1(C(=O)O)N[C@H](c2cccc(OC)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 245235648 MOQAUDDKBXNPOO-FSTVOOFJSA-N 410.426 2.084 10 50 HECA O=C([C@H]1CN(C(=O)/C=C/c2ccc(Cl)nc2)c2ccccc2O1)N1CCOCC1 759778303 AVTWDCTVUCBSHC-JHTBKMLMSA-N 413.861 2.401 10 50 HECA CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCC(=O)O)C1=O 12377928 MYLVZXVFMMXDLN-BENRWUELSA-N 418.500 2.192 10 50 HECA C[C@H](NC(=O)[C@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccc(N2CCCCC2)cc1 72446898 WMNVJUNDKJHIPH-HKUYNNGSSA-N 422.595 2.373 10 50 HECA O=C(O)CCCC(=O)N1CCN(c2ccc3c(c2)C(=O)c2ccccc2C3=O)CC1 4535276 VFXCOXIGGJVMKZ-UHFFFAOYSA-N 406.438 2.366 10 50 HECA COc1cccc(CN2CC[C@H]3[C@H](CCC(=O)N3CCCN3CCCC3=O)C2)c1O 11909700 HQZSTJLQGPVGMN-MJGOQNOKSA-N 415.534 2.226 10 50 HECA CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccc(C)cc3)C2=O)cc1OC 16672098 JLZFDVXFICUTGZ-BOPFTXTBSA-N 410.426 2.407 10 50 HECA COc1ccc(N2CCN([C@H]3CCCN(C(=O)c4cc(C(C)=O)n[nH]4)C3)CC2)cc1 32577773 CKDWFNQIVOWNGB-SFHVURJKSA-N 411.506 2.048 10 50 HECA CN1CCN(NC(=O)CCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)CC1 1191933 JVKSJQQDQGWICI-QINSGFPZSA-N 424.979 2.210 10 50 HECA COc1cccc(C2=NN(C(C)=O)[C@@H](c3ccccc3NS(C)(=O)=O)C2)c1O 252492543 MOWWNLGLMAVMBC-QGZVFWFLSA-N 403.460 2.470 10 50 HECA COc1ccc(N2CCN(C(=O)CCCN3C(=O)c4ccccc4C3=O)CC2)cc1 1100547 IINBYTRUKAKXHJ-UHFFFAOYSA-N 407.470 2.420 10 50 HECA CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S 5042498 FDSYTDPHUWZKFT-COVOJHCQSA-N 404.517 2.098 10 50 HECA O=C1NC(=O)N(c2ccc(I)cc2)C(=O)/C1=C/c1ccc[nH]1 1155115 ZOMCSULPGZDRID-XYOKQWHBSA-N 407.167 2.286 10 50 HECA CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@](CC(C)C)(C(=O)O)N[C@H]2c1cccc(OC)c1O 245257070 WJCIXUMIZZRTKY-DVSDUFGPSA-N 418.490 2.316 10 50 HECA O=C(O)CN1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21 16676051 DEEXNTGBPHPSIZ-PFONDFGASA-N 400.437 2.482 10 50 HECA COc1ccc(N2CCCN(C(=O)NCc3ccc(-n4cncn4)nc3)CC2)cc1 918064017 FLISINDROCMWNP-UHFFFAOYSA-N 407.478 2.093 10 50 HECA CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccc(OC)cc3)CC2)nc1C 20168255 MMXAUXKFCGYMOB-UHFFFAOYSA-N 418.519 2.398 10 50 HECA COc1ccc(N2CCN(C[C@@H](O)COCc3ccc4c(c3)OCO4)CC2)cc1 20109786 BSEHHVRCVOMOPP-LJQANCHMSA-N 400.475 2.124 10 50 HECA O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)N1CCOCC1 1144503 YURUKVAQJKTZHR-WJDWOHSUSA-N 420.512 2.256 10 50 HECA COc1ccc(N2CCN3c4ccccc4C[C@@]4(C(=O)N(C)C(=O)N=C4O)[C@@H]3C2)cc1 227044003 ZOBGHPFZCBVDNT-WMZHIEFXSA-N 420.469 2.481 10 50 HECA CC(=O)Oc1cc(N2CCOCC2)c(OC(C)=O)c2c1C(=O)c1ccccc1C2=O 5090840 UIRCTGFDABJQRZ-UHFFFAOYSA-N 409.394 2.149 10 50 HECA COc1ccc(N2CCN(C(=O)CNC(=O)Cc3ccc(Cl)cc3)CC2)cc1 6709821 YFWYOIWKHPCCMF-UHFFFAOYSA-N 401.894 2.356 10 50 HECA COc1cc(/C=C2/C(=O)NC(=O)N(Cc3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O 2817807 PHVXLUWOYFIHKW-MLPAPPSSSA-N 415.333 2.110 10 50 HECA CCOC(=O)[C@@H]1[C@@H](c2ccc(N(CC)CC)cc2)NC(=S)N[C@]1(O)C(F)(F)F 238950583 YRRUSJWDSVYMCO-JJRVBVJISA-N 419.469 2.482 10 50 HECA CN1C(=O)C(=Cc2cc(Br)c(O)c(Br)c2)C(=O)N(C)C1=O 2906574 IIIVSDBULYMELT-UHFFFAOYSA-N 418.041 2.351 10 50 HECA O=C1c2cccc(N3CCN(Cc4ccccc4O)CC3)c2C(=O)N1C[C@H]1CCCO1 59314262 UKPCGKAMMAZCCP-GOSISDBHSA-N 421.497 2.489 10 50 HECA CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3ccc(F)cc3)C2=O)cc1OC 13108549 QKUYTDUGADCVIP-YBEGLDIGSA-N 414.389 2.238 10 50 HECA C[C@H]1Oc2c(cccc2C(=O)NCc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)NC1=O 729328583 SMNDVCDEBHKSJA-ZBFHGGJFSA-N 422.485 2.038 10 50 HECA CS(=O)(=O)N1CCN(Cc2c(O)ccc3occ(C(=O)c4ccccc4)c23)CC1 252496431 PHYGXUNZOBNJRY-UHFFFAOYSA-N 414.483 2.447 10 50 HECA CCS(=O)(=O)Nc1ccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1 4411734 OYQKAYCMLGBZGF-UHFFFAOYSA-N 403.504 2.419 10 50 HECA CCCN1C(=O)/C(=C\c2c(NCCOC)nc3ccccn3c2=O)SC1=S 5850784 QZWBFTAPOMNYFR-ACCUITESSA-N 404.517 2.364 10 50 HECA COc1ccc(N2CCN(C(=O)[C@@H](C)N(c3ccccc3)S(C)(=O)=O)CC2)cc1 681202 SKSIEWDGRDQXSP-QGZVFWFLSA-N 417.531 2.199 10 50 HECA CN1CCN(c2ccc(/C=c3\sc4nc5ccccc5n4c3=O)cc2[N+](=O)[O-])CC1 4046054 RAKNHQGAFSZXGD-UYRXBGFRSA-N 421.482 2.117 10 50 HECA CCOC(=O)[C@@H]1[C@@H](c2ccc(N(CC)CC)cc2)NC(=O)N[C@]1(O)C(F)(F)F 239415220 UAFFFCIMZKMJNH-JJRVBVJISA-N 403.401 2.317 10 50 HECA CCCCN1C(=O)[C@H]2[C@H](C1=O)[C@](CC(C)C)(C(=O)O)N[C@H]2c1ccc(OC)cc1O 245234390 APXRCPCJZBJNDW-RQXXJAGISA-N 418.490 2.316 10 50 HECA Cn1cc(CN2CCN(C3=NC(=O)/C(=C/c4ccc([N+](=O)[O-])cc4)S3)CC2)cn1 20606622 RPZLUJQDRFHPTQ-YVLHZVERSA-N 412.475 2.116 10 50 HECA COc1ccc(N2CCN([C@@H]3CCCN(S(=O)(=O)c4cccnc4)C3)CC2)cc1 23505660 ZNRPPQQCHQLYJX-LJQANCHMSA-N 416.547 2.066 10 50 HECA CCOc1ccc(/C=C2/SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)cc1OC 2277231 HUZAFBGIAUQDDB-KMHUVPDISA-N 413.542 2.482 10 50 HECA COc1ccc2[nH]c([C@H](C)NC(=O)c3cc(NS(C)(=O)=O)ccc3O)nc2c1 170598447 NVUKRLRQDVDJGU-JTQLQIEISA-N 404.448 2.140 10 50 HECA COc1ccc(N2CCN(C[C@@H](O)COC[C@@H]3COc4ccccc4O3)CC2)cc1 19973546 LQWIQVOWZCGHSX-TZIWHRDSSA-N 414.502 2.035 10 50 HECA COc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3C)C2=O)cc([N+](=O)[O-])c1O 12463077 RIUTVPMKUXSEDV-KPKJPENVSA-N 413.411 2.449 10 50 HECA CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(N4CCOCC4)cc3)C2=O)cc1 4982649 ASHOXUKPNKBZID-HKWRFOASSA-N 421.453 2.161 10 50 HECA CCS(=O)(=O)Nc1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1 10112161 IBXOTFGUQYNORT-UHFFFAOYSA-N 403.504 2.215 10 50 HECA C[C@H](NC(=O)C1CCN(S(=O)(=O)N(C)C)CC1)c1ccc(N2CCCCC2)cc1 72119372 CZNHWNVNOGXVPT-KRWDZBQOSA-N 422.595 2.373 10 50 HECA COc1cccc(C2=NN(C(C)=O)[C@H](c3ccccc3NS(C)(=O)=O)C2)c1O 252492542 MOWWNLGLMAVMBC-KRWDZBQOSA-N 403.460 2.470 10 50 HECA CC[C@H](C)N1C(=O)/C(=C/c2c(NCCO)nc3ccccn3c2=O)SC1=S 5042499 FDSYTDPHUWZKFT-KBICQTFXSA-N 404.517 2.098 10 50 HECA O=C1c2cccc(N3CCN(Cc4ccccc4O)CC3)c2C(=O)N1C[C@@H]1CCCO1 59314260 UKPCGKAMMAZCCP-SFHVURJKSA-N 421.497 2.489 10 50 HECA CCOc1cccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@H]23)c1O 245296173 KZXJWBQRSPEOQL-MHORFTMASA-N 410.426 2.003 10 50 HECA COc1ccc(N2C(=O)/C(=C\Nc3cc(OC)cc(OC)c3)C(=O)NC2=S)cc1 18211615 MKWISXRAFMVDNG-BOPFTXTBSA-N 413.455 2.456 10 50 HECA CC(=O)N1C(=O)/C(=C2\SC(=S)N([C@@H](C(=O)O)C(C)C)C2=O)c2ccccc21 1774354 DZKFMNCMVVFKFB-NXXVSJRMSA-N 404.469 2.260 10 50 HECA COC(=O)C1=C(C(=O)OC)C2(O[C@@H]1c1ccc(F)cc1)C(=O)c1ccccc1C2=O 4770281 AZPRCVKFJLTYGH-QGZVFWFLSA-N 410.353 2.358 10 50 HECA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1cccc(C(=O)O)c1 8721829 PTVVKLXGQNCQHR-UHFFFAOYSA-N 424.409 2.406 10 50 HECA O=C(COc1ccc(C=C2C(=O)NC(=S)NC2=O)cc1Cl)Nc1ccccc1 409057107 OZKZIWANTQYWRU-UHFFFAOYSA-N 415.858 2.272 10 50 HECA Cn1c(=O)n(C)c2cc(/C=C3\C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)ccc21 1095176 RHYWKOPWNDQSSL-NTEUORMPSA-N 410.817 2.197 10 50 HECA CC[C@]1(C(=O)O)N[C@H](c2cc(OC)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 245256537 QRYRWGOVFXJNOH-KCESLBEFSA-N 424.453 2.080 10 50 HECA Cc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)O)N[C@@H](c4cc(Cl)ccc4O)[C@@H]3C2=O)cc1 226985541 RMBALRUXMNXDFA-LTIDMASMSA-N 400.818 2.257 10 50 HECA COc1ccc(N2CCN(C[C@H](O)COC[C@H]3COc4ccccc4O3)CC2)cc1 19973549 LQWIQVOWZCGHSX-FPOVZHCZSA-N 414.502 2.035 10 50 HECA CNC(=O)c1cc(S(=O)(=O)NCc2ccc(N3CCCC3)cc2)ccc1OC 71754992 YQEMGUFQYBHCJW-UHFFFAOYSA-N 403.504 2.134 10 50 HECA C[C@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccc(N2CCCCC2)cc1 72446896 WMNVJUNDKJHIPH-PKOBYXMFSA-N 422.595 2.373 10 50 HECA CN1C(=O)/C(=C/c2c(NC[C@H]3CCCO3)nc3ccccn3c2=O)SC1=S 1250930 ZDKHIGAHWBONDP-NASPGAHYSA-N 402.501 2.116 10 50 HECA CC[C@]1(C(=O)O)N[C@H](c2cc(OC)ccc2O)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 245256538 QRYRWGOVFXJNOH-XWQURZDVSA-N 424.453 2.080 10 50 HECA CC[C@]1(C(=O)O)N[C@H](c2cccc(OC)c2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 169307598 MOQAUDDKBXNPOO-WBYLCXCBSA-N 410.426 2.084 10 50 HECA NC(=O)CN1C(=O)/C(=C2\SC(=S)N(Cc3ccccc3)C2=O)c2ccccc21 13403784 DRGYAVFNGOQGGX-MSUUIHNZSA-N 409.492 2.290 10 50 HECA COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(Cc2ccccc2)C1=O 16183373 FSQDNUDLXQQUMS-CPNJWEJPSA-N 421.453 2.194 10 50 HECA CCCN1C(=O)/C(=C/c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S 1166576 ICNXEQCGAOUKGK-OWBHPGMISA-N 416.528 2.142 10 50 HECA COC(=O)C1=C(C)N(C[C@@H]2CCCO2)C(=O)/C1=C\c1ccc(OC)c([N+](=O)[O-])c1 897941 ZEZLSVGRTCPRDW-BUYRESAOSA-N 402.403 2.455 10 50 HECA O=C(Cn1cc(C=C2C(=O)NC(=S)NC2=O)c2ccccc21)Nc1ccccc1 1105368 OWSJVFBQRAEFTQ-UHFFFAOYSA-N 404.451 2.194 10 50 HECA CCCN1C(=O)/C(=C2\SC(=S)N([C@@H]3CCS(=O)(=O)C3)C2=O)c2ccccc21 13647047 ZAYHMOFSNLOSPL-PHIZWAGYSA-N 422.553 2.202 10 50 HECA COc1cccc(OC[C@H](O)CNC2CCN(c3ccc4c(c3)OCO4)CC2)c1 952983851 RNHNQNPGGHRPBR-GOSISDBHSA-N 400.475 2.422 10 50 HECA O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\Nc1ccc(O)c(C(=O)O)c1 136390287 XBGJGRKGJFNVIG-JYRVWZFOSA-N 401.762 2.323 10 50 HECA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(C)C3=O)c(NC[C@@H]3CCCO3)nc12 12796836 QPZQGUGEBBZTHK-CJAAZZPWSA-N 416.528 2.425 10 50 HECA O=C1NC(=O)N(Cc2cccs2)C(=O)/C1=C/Nc1ccc(N2CCOCC2)cc1 6398823 SYRCZQUJAHRMRM-SFQUDFHCSA-N 412.471 2.159 10 50 HECA CC(C)N1C(=O)/C(=C\c2c(N3CCOCC3)nc3ccccn3c2=O)SC1=S 5834737 XWNVMEWSHWOXQI-SDNWHVSQSA-N 416.528 2.141 10 50 HECA COc1ccc(N2CCN3c4ccccc4C[C@]4(C(=O)N=C(O)N=C4O)[C@H]3C2)cc1 245326407 JVMGDUNMZYZFNT-GOSISDBHSA-N 406.442 2.344 10 50 HECA CCC[C@]1(C(=O)O)N[C@H](c2cccc(OC)c2O)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 169298255 YNBOUNHVJFIIOE-NWFVXXGESA-N 424.453 2.474 10 50 HECA Cc1cccn2c(=O)c(/C=C3\SC(=S)NC3=O)c(NC[C@@H]3CCCO3)nc12 13427396 HIBPKHHIODYTLR-LFTLCWSBSA-N 402.501 2.083 10 50 HECA O=C(Cc1cccc(F)c1)NCc1nnc2n1CCN(Cc1ccccc1O)CC2 20773732 ZFGXKCUXCDFINA-UHFFFAOYSA-N 409.465 2.040 10 50 HECA COc1cccc(CN2CCc3nnc([C@H](CC(C)C)NC(C)=O)n3CC2)c1O 12149207 KOJQCSNFFOSPGJ-KRWDZBQOSA-N 401.511 2.274 10 50 HECA CC(C)N1C(=O)/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC1=S 1835888 LSNSRPRILFLWDW-RAXLEYEMSA-N 404.517 2.098 10 50 HECA COc1cc(/C=C2/C(=O)N(c3nnn[nH]3)N=C2C)ccc1OC(=O)c1cccs1 101081529 CVIWGEMYLDOXKW-XYOKQWHBSA-N 410.415 2.295 10 50 HECA CCC[C@]1(C(=O)O)N[C@H](c2ccccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21 248197120 QVVUVUFAZOMDEA-KCESLBEFSA-N 408.454 2.461 10 50 HECA CC(C)Oc1ccc(N2CC(=O)N(c3ccccc3)[C@@H]3CS(=O)(=O)C[C@@H]32)cc1 1875265432 PKDGADRFQHWIPT-VQTJNVASSA-N 400.500 2.493 10 50 HECA O=C(NCc1ccc(N2CCC(CO)CC2)cc1)c1ccc2[nH]nc(C(=O)O)c2c1 1875301474 LMNXYFDJIVIECX-UHFFFAOYSA-N 408.458 2.400 10 50 HECA COc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 409270155 CPJCDMGKQKDQTR-UHFFFAOYSA-N 423.425 2.079 10 50 HECA CCOc1cccc([C@@H]2N[C@H](C(=O)O)[C@@H]3C(=O)N(c4ccc(C)cc4)C(=O)[C@@H]23)c1O 169704737 KZXJWBQRSPEOQL-BDXSIMOUSA-N 410.426 2.003 10 50 HECA CN1CCCc2cc(CNC(=O)C[C@H]3C(=O)NCCN3Cc3ccccc3F)ccc21 55088194 TVKDFZZDUOFCKA-QFIPXVFZSA-N 424.520 2.215 10 50 HECA c1cc(N(C[C@H]2CO2)C[C@H]2CO2)ccc1Cc1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1 100050287 FAUAZXVRLVIARB-IHHOGKELSA-N 422.525 2.485 10 50 HECA in-vitro COc1ccc(N2CCN(C[C@@H](O)COc3c(OC)cccc3OC)CC2)cc1 85842856 BYQQSSSIBFCTJP-GOSISDBHSA-N 402.491 2.274 10 50 HECA O=C1N[C@H](c2ccc(O)c(O)c2)[C@H](C(=O)c2cccs2)[C@](O)(C(F)(F)F)N1 226355305 NJGREJILWMBXGP-JMSVASOKSA-N 402.350 2.263 10 50 HECA CC(=O)N1CCN(c2ccc(CNC(=O)c3ccc(N4CCCC4=O)cc3)cc2)CC1 170604665 QNJFLLRTFKZEDO-UHFFFAOYSA-N 420.513 2.412 10 50 HECA CCOC(=O)COc1ccc(/C=C2/C(=O)NN(c3cccc(C)c3)C2=O)cc1OC 16214122 IKHLIMALTRMJGD-BOPFTXTBSA-N 410.426 2.407 10 50 HECA CC[C@]1(C(=O)O)N[C@H](c2cccc(OC)c2O)[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 13138674 MOQAUDDKBXNPOO-FSBGXSNOSA-N 410.426 2.084 10 50 HECA CNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(C[C@@H]2CCCO2)C1=O 13427018 GLUITQFSARZBLK-CJAAZZPWSA-N 416.528 2.425 10 50 HECA CCOC(=O)[C@@H]1[C@H](c2ccc(N(CC)CC)cc2)NC(=O)N[C@]1(O)C(F)(F)F 239415219 UAFFFCIMZKMJNH-GRDNDAEWSA-N 403.401 2.317 10 50 HECA CC1=NN(c2ccc(F)cc2)C(=O)/C1=C\Nc1ccc(S(=O)(=O)CCO)cc1 15930660 GOLWUKRRLJFCMH-PDGQHHTCSA-N 403.435 2.310 10 50 HECA CC[C@@H](C)N1C(=O)/C(=C/c2c(NCCO)nc3c(C)cccn3c2=O)SC1=S 5042500 UHPUYVFNDQARHV-XTCQQWIJSA-N 418.544 2.407 10 50 HECA COc1ccc(-n2c(C)c([N+](=O)[O-])c3ccc(O)c(CN(CCO)CCO)c32)cc1 3878769 KSVDDBXZHXNBGI-UHFFFAOYSA-N 415.446 2.348 10 50 HECA COc1cc(/C=C2\C(=O)NC(=O)N(C)C2=O)ccc1OCc1ccc(C(=O)O)cc1 2252247 KQXLQLWCZSEEND-OQLLNIDSSA-N 410.382 2.064 10 50 HECA O=C(Cn1c2c(c3ccccc31)CCn1c-2nc2ccccc2c1=O)Nc1nc[nH]n1 888103828 BXRPOHNDJMAMNB-UHFFFAOYSA-N 411.425 2.331 10 50 HECA O=C1/C(=C/c2cn[nH]c2-c2ccccc2)SC(=S)N1[C@@H]1CCS(=O)(=O)C1 4311596 WWEQXXKRAQJVAP-HRYODUOUSA-N 405.526 2.465 10 50 HECA CCOc1ccc(/C=C2/SC(=S)N([C@@H](CC(=O)O)C(=O)O)C2=O)cc1OC 1821602 IKEUZJIPUJOEAW-JLATVTFTSA-N 411.457 2.223 10 50 HECA CCOC(=O)c1cc(NS(=O)(=O)c2cccc3nonc23)cc(C(=O)OCC)c1 17091797 OLTCVCVHRBTIJG-UHFFFAOYSA-N 419.415 2.377 10 50 HECA CCOc1cc(/C=C2/SC(=S)N([C@@H](CCC(=O)O)C(=O)O)C2=O)ccc1O 1749855 SNEHKDPIYGHALF-XNFYSYIQSA-N 411.457 2.310 10 50 HECA CCN(c1ccc(C(=O)N2CCN(c3ccc(OC)cc3)CC2)cc1)S(C)(=O)=O 16648340 HRAOMMBJAQBEES-UHFFFAOYSA-N 417.531 2.444 10 50 HECA COc1cc(OC)c(NC=C2C(=O)N([C@H]3CCS(=O)(=O)C3)N=C2C)cc1Cl 2082945805 ZNNXWBTUWVXUAA-NSHDSACASA-N 413.883 2.058 10 50 HECA COc1ccc(N2CCN([C@H]3CCCN(C(=O)CCn4ccnc4C)C3)CC2)cc1 11663865 MZBVOJPCZBDXLO-NRFANRHFSA-N 411.550 2.403 10 50 HECA Cc1nn(-c2ccc(N3CCCC3)nn2)c2c1[C@@H](c1ccc(O)c(O)c1)CC(=O)N2 65363020 ACCIWHNTQGCRSR-CQSZACIVSA-N 406.446 2.456 10 50 HECA CCOc1cc(/C=C2/C(=O)NC(=O)N=C2O)ccc1OS(=O)(=O)c1ccccc1 2959295 GNNBVAACIWSJLL-UHFFFAOYSA-N 416.411 2.443 10 50 HECA COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1Oc1ccc([N+](=O)[O-])cn1 1206705 CQFKFXRFECKRJN-UHFFFAOYSA-N 412.358 2.225 10 50 HECA O=C1NC(=O)C(=Cc2ccc(-c3ccc(I)cc3)o2)C(=O)N1 1213716 FVMHKWODFWRCDT-UHFFFAOYSA-N 408.151 2.301 10 50 HECA O=C1NN(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(O)c(O)c1 8396582 XUUINXQJRNWFLU-GHXNOFRVSA-N 422.178 2.164 10 50 HECA O=C(c1cccs1)[C@@H]1[C@@H](c2ccc(O)c(O)c2)NC(=S)N[C@@]1(O)C(F)(F)F 226355866 NPWJRDXXBDLFEB-ZOWXZIJZSA-N 418.418 2.428 10 50 HECA COc1ccc(N2CCN(C3=NC(=O)C[C@@H](C(=O)Nc4ccc(C)cc4)N3)CC2)cc1 4914892 XHJMSHIIMLFMNZ-FQEVSTJZSA-N 421.501 2.009 10 50 HECA CC(C)[C@@H]1NC2(C(=O)c3ccccc3C2=O)[C@H]2C(=O)N(c3ccc(F)cc3)C(=O)[C@@H]12 169293752 WNJRJDCMWAWMBB-KURKYZTESA-N 406.413 2.377 10 50 HECA CCS(=O)(=O)N(C)c1ccc(C(=O)NCc2ccc(N3CCOCC3)cc2)cc1 13670933 IHAVWWAUPYRAHB-UHFFFAOYSA-N 417.531 2.239 10 50 HECA C[C@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(N2CCOCC2)cc1 65277668 MZGCLHLXFSHGOK-HNNXBMFYSA-N 404.488 2.334 10 50 HECA Cc1cc(N2C(=O)c3ccc(C(=O)Nc4ccc(O)cc4C(=O)O)cc3C2=O)no1 4828970 IIKKOTDXRIOCSW-UHFFFAOYSA-N 407.338 2.440 10 50 HECA COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)NC(=O)N(C2CCCCC2)C1=O 12512920 KSNOVLSZWJCBKN-QGOAFFKASA-N 413.474 2.326 10 50 HECA Cc1cc(C=C2C(=O)NC(=S)NC2=O)c(C)n1-c1ccc(Cl)c(C(=O)O)c1 4712007 DCCWFYCZPMPCQU-UHFFFAOYSA-N 403.847 2.360 10 50 HECA Cc1nn(C)cc1[C@H]1CC(c2ccc(O)cc2)=NN1c1ccc(S(N)(=O)=O)cc1 227173458 CKSWZIQWJGPMKQ-HXUWFJFHSA-N 411.487 2.437 10 50 HECA COC(=O)C1=C(C)NC(=O)/C1=C/c1ccc(CNS(=O)(=O)c2ccc(C)cc2)o1 100233306 LWMLMAIPFFTIOA-LICLKQGHSA-N 416.455 2.027 10 50 HECA C[C@@H]1Oc2c(cccc2C(=O)NCc2ccc(N3CCC[C@H](C(N)=O)C3)cc2)NC1=O 729328582 SMNDVCDEBHKSJA-HOCLYGCPSA-N 422.485 2.038 10 50 HECA CCN(CC)c1ccc(/C=c2/sc3nc(=O)c(Cc4ccccc4)nn3c2=O)cc1 1165400 CPSNORYLHUEFRI-HMMYKYKNSA-N 418.522 2.496 10 50 HECA C[C@@H](NS(=O)(=O)c1ccc2c(c1)OCCO2)c1ccc(N2CCOCC2)cc1 71754973 MZGCLHLXFSHGOK-OAHLLOKOSA-N 404.488 2.334 10 50 HECA CCOc1ccc(/C=C2/SC(=S)N([C@H]3CCS(=O)(=O)C3)C2=O)cc1OC 2277229 HUZAFBGIAUQDDB-DGGAMASNSA-N 413.542 2.482 10 50 HECA CC(C)Oc1ccc(N2CC(=O)N(c3ccccc3)[C@H]3CS(=O)(=O)C[C@@H]32)cc1 1875265430 PKDGADRFQHWIPT-PMACEKPBSA-N 400.500 2.493 10 50 HECA O=C1CCCN1c1ccc(S(=O)(=O)NCc2ccc(N3CCOCC3)cc2)cc1 53697378 JBJPHJYDEFKDMV-UHFFFAOYSA-N 415.515 2.129 10 50 HECA COc1ccc(N2CCN(C(=O)c3ccc(N(C)S(C)(=O)=O)cc3)CC2)cc1 665823 XIFKDKJBIYDHKS-UHFFFAOYSA-N 403.504 2.053 10 50 HECA COc1ccc(N2CCN(C(=O)CNC(=O)c3ccc(Br)o3)CC2)cc1 3448771 JRVLEWCNNWKEQD-UHFFFAOYSA-N 422.279 2.129 10 50 HECA COc1ccc(OC)c(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)c1 5910755 DLUJXERJFGJVIO-BOPFTXTBSA-N 401.444 2.157 10 50 HECA CCCCN1C(=O)[C@@H]2[C@H](c3ccc(OC)cc3O)N[C@](CC(C)C)(C(=O)O)[C@@H]2C1=O 230010592 APXRCPCJZBJNDW-ORGXJRBJSA-N 418.490 2.316 10 50 HECA COc1cc(/C=C2\C(=O)N(Cc3ccco3)C(=O)N=C2O)ccc1OCC(=O)O 14010776 WIJIZQOTOUBYQI-QPEQYQDCSA-N 400.343 2.254 10 50 HECA COc1ccc(C2=NN(C(C)=O)[C@H](c3cccc(NS(C)(=O)=O)c3)C2)c(O)c1 252510899 ZRAQXAMIRASIKS-SFHVURJKSA-N 403.460 2.470 10 50 HECA COc1ccc(N2CCN(C3=NC(=O)C[C@H](C(=O)Nc4ccc(C)cc4)N3)CC2)cc1 4914905 XHJMSHIIMLFMNZ-HXUWFJFHSA-N 421.501 2.009 10 50 HECA CC1=N[N+]([C@@H]2CCS(=O)(=O)C2)C(=O)/C1=C/Nc1ccc(OC(F)(F)F)cc1 340839034 HIWHSVUMJMATTC-GFCCVEGCSA-N 403.382 2.124 10 50 HECA CN(C)c1ccc(/C=C/CN2CCc3nnc(CCNC(=O)C4CCC4)n3CC2)cc1 14882783 NYYFZZWSGQNJDQ-SNAWJCMRSA-N 422.577 2.374 10 50 HECA COc1cc(Br)cc(/C=C2/SC(=S)N(CC(=O)O)C2=O)c1O 1191425 VQJSYFMXNHPXHS-YCRREMRBSA-N 404.263 2.449 10 50 HECA CCCN1C(=O)/C(=C/c2c(NCCCO)nc3ccccn3c2=O)SC1=S 1836670 DFQAHFMGXBDPKS-QBFSEMIESA-N 404.517 2.100 10 50 HECA CCN1C(=O)/C(=C/c2c(NCCOC)nc3c(C)cccn3c2=O)SC1=S 1749591 MEUHFLRFRZZOJB-RAXLEYEMSA-N 404.517 2.282 10 50 HECA COc1ccc(N2CCN(S(=O)(=O)c3ccc(OC)c([N+](=O)[O-])c3)CC2)cc1 4269940 XNELZFIYBSBSIU-UHFFFAOYSA-N 407.448 2.123 10 50 HECA COc1cc(/C=C2\C(=O)N(c3ccc([N+](=O)[O-])cc3)N=C2N2CCOCC2)ccc1O 32666329 WUIWMJGKUBDHBR-ATVHPVEESA-N 424.413 2.385 10 50 HECA CCCNC(=O)C1(OC)CCN(C2CCN(c3ccc4c(c3)OCO4)CC2)CC1 1857740013 DUBKYMUFFXXEEV-UHFFFAOYSA-N 403.523 2.391 10 50 HECA NC(=O)c1cccnc1N1CCN(C2CCN(c3ccc4c(c3)CCC4)CC2)CC1 952968262 BSDVCJYPLQZZHD-UHFFFAOYSA-N 405.546 2.460 10 50 HECA CCCCN1C(=O)[C@@H]2[C@H](c3cccc(OC)c3O)N[C@](CC(C)C)(C(=O)O)[C@@H]2C1=O 230010608 WJCIXUMIZZRTKY-DOWNOZBLSA-N 418.490 2.316 10 50 HECA COc1ccc(N2CCN(C(=O)Cn3nc(-c4ccccc4)ccc3=O)CC2)cc1 40284822 BNLISISEORTNRC-UHFFFAOYSA-N 404.470 2.268 10 50 HECA COc1ccc(N2C(=O)NC(=O)/C(=C\c3ccc(O[C@@H](C)C(=O)O)cc3)C2=O)cc1 2274290 XXKOFOLFHZAQIB-OOIIIRTPSA-N 410.382 2.214 10 50 HECA Nc1ccc(CC(=O)N2CCC(NS(=O)(=O)c3ccc(Cl)cc3)CC2)cc1 170677541 OPXRQCWZJQXWRS-UHFFFAOYSA-N 407.923 2.434 10 50 HECA COc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1OC 1178796 BIDIHTFZXXRXQV-UHFFFAOYSA-N 418.409 2.306 10 50 HECA CCOc1cc(C=C2C(=O)NC(=O)NC2=O)ccc1OC(=O)c1ccc(OC)cc1 2960896 YZTLDGWLLMLIQC-UHFFFAOYSA-N 410.382 2.063 10 50 HECA C[C@@H]1CCCN(c2ccc(CNC(=O)[C@@H]3CCCN(S(=O)(=O)N(C)C)C3)cc2)C1 72442015 HIQJKHZFDHJIFO-IEBWSBKVSA-N 422.595 2.058 10 50 HECA O=C(O)CN1C(=O)/C(=C\c2cc([N+](=O)[O-])cc(Br)c2O)SC1=S 2829806 ZSLODXAMGFKFPD-KRXBUXKQSA-N 419.234 2.349 10 50 HECA COc1ccc(N2CCN(C(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)CC2)cc1 681201 SKSIEWDGRDQXSP-KRWDZBQOSA-N 417.531 2.199 10 50 HECA CCOC(=O)C1=C(C)N(CCOC)C(=O)/C1=C\c1cc(OC)c(OC)c(OC)c1 13602914 IHYWHBSWXMOVQK-GDNBJRDFSA-N 405.447 2.422 10 50 HECA C[C@@H]1Oc2c(cccc2C(=O)NCc2ccc(N3CCC[C@@H](C(N)=O)C3)cc2)NC1=O 729328580 SMNDVCDEBHKSJA-GOEBONIOSA-N 422.485 2.038 10 50 HECA COc1cc(N/C=C2/C(=O)NC(=O)N(c3ccccc3F)C2=O)cc(OC)c1OC 17086476 LYUJIPPJRFJOPC-BENRWUELSA-N 415.377 2.430 10 50 HECA COC(=O)c1cc(NC(=O)[C@@]23CC[C@@](C)(C(=O)C2=O)C3(C)C)cc(C(=O)OC)c1 2861919 JUJRGZAQNOBANB-LEWJYISDSA-N 401.415 2.163 10 50 HECA COc1cccc(N2C(=O)NC(=O)/C(=C/c3cc(OC)c(OC)cc3OC)C2=O)c1 4808939 HWUPIMUUMALDCY-NVNXTCNLSA-N 412.398 2.387 10 50 HECA CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)N3CCN(C)CC3)C2=O)cc1 22215911 DTUVEXMNUFGHBW-VKAVYKQESA-N 419.572 2.451 10 50 HECA Cc1ccc(N2C(=O)[C@@H]3[C@H](C(=O)O)N[C@H](c4cc(Cl)ccc4O)[C@@H]3C2=O)cc1 230198733 RMBALRUXMNXDFA-YYIAUSFCSA-N 400.818 2.257 10 50 HECA COc1cccc(N2C(=O)NC(=O)/C(=C/c3c(OC)cc(OC)cc3OC)C2=O)c1 4807768 JXFQRHCOIZFTAB-WJDWOHSUSA-N 412.398 2.387 10 50 HECA COC(=O)C1=C(C(=O)OC)C2(O[C@H]1c1cccc(F)c1)C(=O)c1ccccc1C2=O 4119432 BEYHXTRSACTXAI-KRWDZBQOSA-N 410.353 2.358 10 50 HECA C[C@]1(C(=O)O)N[C@H](c2cc(Cl)ccc2O)[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21 169697302 OLRUNIKMULYONL-LHUKNYEISA-N 414.845 2.335 10 50 HECA COC(=O)/C=C/c1ccc(N2CCC(c3nnc(N(C)C)[nH]3)CC2)c([N+](=O)[O-])c1 225813104 VGFQMUKCUMFFAM-FNORWQNLSA-N 400.439 2.349 10 50 HECA C[C@H]1CCCCN1C(=O)Cn1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c2ccccc21 1126475 POIIIVOKQJQMPF-HNNXBMFYSA-N 422.485 2.476 10 50 HECA COc1ccc(OC)c(S(=O)(=O)Nc2ccc(O)c(Sc3ncn[nH]3)c2)c1 4001813 HNHWPRJLVVWHAK-UHFFFAOYSA-N 408.461 2.480 10 50 HECA O=C1NC(=S)NC(=O)C1=Cc1ccccc1OS(=O)(=O)c1ccc(Cl)cc1 2784849 GNWAARLCNBBBGH-UHFFFAOYSA-N 422.871 2.022 10 50 HECA CCN1C(=O)/C(=C\c2c(N3CCOCC3)nc3c(C)cccn3c2=O)SC1=S 5790772 KUBSPCALXRKEHZ-SDNWHVSQSA-N 416.528 2.061 10 50 HECA COc1ccc(N2CC3(CN(C(=O)Cn4nc(C)c5ccccc5c4=O)C3)C2)cc1 2100540761 OUQPSWOOSQESGA-UHFFFAOYSA-N 404.470 2.062 10 50 HECA COc1ccc(N2CCN(C(=O)c3ccc(NS(C)(=O)=O)c(C)c3)CC2)cc1 13677213 ZODRIFYVIVYPEF-UHFFFAOYSA-N 403.504 2.338 10 50 HECA c1cc(N(C[C@@H]2CO2)C[C@@H]2CO2)ccc1Cc1ccc(N(C[C@@H]2CO2)C[C@@H]2CO2)cc1 2566945 FAUAZXVRLVIARB-ZGFBMJKBSA-N 422.525 2.485 10 50 HECA in-vitro CCN1C(=O)/C(=C/c2c(NCCCOC)nc3ccccn3c2=O)SC1=S 4311304 SAEJBHQIVXRJMC-QBFSEMIESA-N 404.517 2.364 10 50 HECA COc1ccc(-c2c3c(nc4c2c(=O)n(C)c(=O)n4C)-c2ccccc2C3=O)cc1O 253427291 YBBMHLARFUJWQK-UHFFFAOYSA-N 415.405 2.225 10 50 HECA Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(C)C)C3=O)c(NCCO)nc12 2520566 RWUSIQULYKUCNP-ZROIWOOFSA-N 418.544 2.264 10 50 HECA COc1ccc(C2(CC(=O)N3CCOCC3)C(=O)c3ccccc3C2=O)cc1OC 22014956 PCPRURKHGUBMEG-UHFFFAOYSA-N 409.438 2.270 10 50 HECA COc1ccc(N2CCN([C@@H]3CCCN(C(=O)CCn4ccnc4C)C3)CC2)cc1 11663866 MZBVOJPCZBDXLO-OAQYLSRUSA-N 411.550 2.403 10 50 HECA COc1ccc(N2CCN(CC(=O)Nc3cc4c(cc3C(C)=O)OCO4)CC2)cc1 54254307 LFHFCWKWYXZBPZ-UHFFFAOYSA-N 411.458 2.387 10 50 HECA CCC(=O)N[C@@H](c1nnc2n1CCN(Cc1cc(OC)ccc1O)CC2)C(C)C 14999338 ZJURJPIZGIEECE-HXUWFJFHSA-N 401.511 2.274 10 50 HECA C[C@@H](NC(=O)[C@@H]1CCCN(S(=O)(=O)N(C)C)C1)c1ccc(N2CCCCC2)cc1 72446897 WMNVJUNDKJHIPH-IEBWSBKVSA-N 422.595 2.373 10 50 HECA CCOc1ccc(N2CN=c3s/c(=C\c4cccc([N+](=O)[O-])c4)c(=O)n3C2)cc1 1181599 QIIJKDHMTGSFMF-WQRHYEAKSA-N 410.455 2.100 10 50 HECA CC(C)Oc1ccc(N2CC(=O)N(c3ccccc3)[C@@H]3CS(=O)(=O)C[C@H]32)cc1 1875265433 PKDGADRFQHWIPT-WOJBJXKFSA-N 400.500 2.493 10 50 HECA COc1ccc(N2CC3(CN(C(=O)CCn4c(CO)nc5ccccc54)C3)C2)cc1 2100483519 BAKDNLDCUNXQGL-UHFFFAOYSA-N 406.486 2.276 10 50 HECA Cc1csc(-c2cc3ccc(O)c(CN4CCN(CCO)CC4)c3oc2=O)n1 20113082 BHFAMNOABWGVRQ-UHFFFAOYSA-N 401.488 2.040 10 50 HECA biogenic COc1cccc(OCCn2cc(C=C3C(=O)NC(=O)NC3=O)c3ccccc32)c1 2955584 AQBGKGRDUABXNS-UHFFFAOYSA-N 405.410 2.478 10 50 HECA COc1ccc(N2CCN(C3=NC(=O)C[C@@H](C(=O)Nc4cccc(C)c4)N3)CC2)cc1 4973723 UFNAFIYHIQAMHL-FQEVSTJZSA-N 421.501 2.009 10 50 HECA CSCC[C@H](C(=O)O)N1C(=O)/C(=C2/C(=O)N(C)c3ccccc32)SC1=S 1806931 GFRYRBGVWXWDJG-LPJIALBHSA-N 408.526 2.441 10 50 HECA C[C@@H]1CCCN(c2ccc(CNC(=O)C3CCN(S(=O)(=O)N(C)C)CC3)cc2)C1 72117751 NGCLKWOIHZUFNP-QGZVFWFLSA-N 422.595 2.058 10 50 HECA O=C1NC(=O)C(=Cc2cc(Cl)ccc2OCc2ccc(C(=O)O)cc2)C(=O)N1 1128324 NWEWDDXGNMBTNC-UHFFFAOYSA-N 400.774 2.367 10 50 HECA COc1ccc(N2CCN(C(=O)c3cc(S(=O)(=O)N(C)C)ccc3C)CC2)cc1 8028670 ZKKZBQZGADRTLG-UHFFFAOYSA-N 417.531 2.216 10 50 HECA O=C(NCc1ccc2c(c1)OCO2)C1=C2CCCN2c2ccc(F)cc2S1(=O)=O 263619158 XGKULPIXILKPOE-UHFFFAOYSA-N 416.430 2.470 10 50 HECA COc1ccc(N2CCN(C(=O)Cn3nc(-c4ccc(F)cc4)ccc3=O)CC2)cc1 44891727 FKAHRYDSENMGDT-UHFFFAOYSA-N 422.460 2.407 10 50 HECA COc1ccc(/C=C2\C(=O)N(c3ccc(S(N)(=O)=O)cc3)N=C2C)cc1OC 5200365 TZXRAZJZMMUDGD-YBEGLDIGSA-N 401.444 2.157 10 50 HECA Cc1nn(-c2ccc(N3CCCC3)nn2)c2c1[C@H](c1ccc(O)c(O)c1)CC(=O)N2 65363021 ACCIWHNTQGCRSR-AWEZNQCLSA-N 406.446 2.456 10 50 HECA