smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C(NCC1(CO)CCCC1)c1cc(I)cc(I)c1I 160311817 CBYZTYBDRCIXMR-UHFFFAOYSA-N 610.999 3.783 70 10 KHIE O=S(=O)(Cl)c1cc(I)c(OC(F)(F)F)c(I)c1 2060019030 HRTYOKWINBFNTH-UHFFFAOYSA-N 512.412 3.722 70 10 KHIE COc1ccc(C(=O)NCC2CCN(C(=O)[C@H](Cc3ccccc3)N3C(=O)c4ccccc4C3=O)CC2)cc1OC 216869073 HSQLAXJWDVEVNT-SANMLTNESA-N 555.631 3.580 70 10 KHIE O=C(c1cc(I)cc(S(=O)(=O)Cl)c1F)N1CC[C@@H](OCc2ccccc2)C1 2169668505 QNNLMYKBYLRKID-CQSZACIVSA-N 523.751 3.789 70 10 KHIE CC(C)CN(C[C@H](O)[C@H](Cc1ccccc1)N(Cc1cccc(F)c1)[C@@H](C(=O)NC(=O)CN)C(C)(C)C)S(=O)(=O)c1cccc(N)c1 160486003 BHPRDABYBCABNU-PHDGFQFKSA-N 669.864 3.545 70 10 KHIE investigational O=C(CCOCCOCCOCCOCCNC(=O)OC[C@H]1[C@H]2CCC#CCC[C@H]21)Oc1c(F)c(F)c(F)c(F)c1F 109280604 SWBZFLVGZRZGCI-ACDBMABISA-N 607.569 3.910 70 10 KHIE O=C(NCCCOc1ccc(Br)cc1Cl)N1CCN(S(=O)(=O)c2ccccc2)CC1 217299212 SPMYRLRWJWWCDJ-UHFFFAOYSA-N 516.845 3.588 70 10 KHIE Cc1c(I)c(C)c(S(=O)(=O)F)c(C)c1CN1CCN(C(=O)OC(C)(C)C)CC1 1887554398 HVVXCFFFCKTJMW-UHFFFAOYSA-N 526.412 3.927 70 10 KHIE O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1cccc(CNC(=O)C(F)(F)F)c1 216838952 AXAKEONSMKWFHY-UHFFFAOYSA-N 512.282 3.643 70 10 KHIE O=S(=O)(Cl)Cc1cc(I)cc(I)c1I 1951731197 FTLAFVIUEZJGMP-UHFFFAOYSA-N 568.339 3.569 70 10 KHIE O=C(CCOCCOCCOCCNC(=O)OCC1[C@@H]2CCC#CCC[C@@H]12)Oc1c(F)c(F)c(F)c(F)c1F 725443442 KXWYFDXVBMIXQH-IAGOWNOFSA-N 563.516 3.893 70 10 KHIE O=S(=O)(Cl)c1cc(OC(F)(F)F)c(I)cc1I 2060033067 GRJDJRXKOSHBCS-UHFFFAOYSA-N 512.412 3.722 70 10 KHIE CC(=O)N[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F 2037796022 LZLIKDJRORPCKN-SGPJIFSISA-N 822.689 3.868 70 10 KHIE CO[C@]1(NC(=O)c2ccccc2)C(=O)N2C(C(=O)OC(c3ccccc3)c3ccccc3)=C(CCl)CO[C@H]21 59227966 CXDDTRDLTGDBQQ-URLMMPGGSA-N 532.980 3.783 70 10 KHIE COc1cc([C@H]2c3sc(=O)[nH]c3S[C@H]3[C@@H]4C[C@@H]([C@H]5C(=O)N(c6ccc(F)cc6)C(=O)[C@H]45)[C@H]23)ccc1O 217380185 PSDSREDZYQAEKL-LANOKPIASA-N 524.595 3.968 70 10 KHIE O=C(OC[C@@H]1O[C@@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 100056925 HBSJRDYIAMPUCU-MSZDEVHKSA-N 594.516 3.886 70 10 KHIE CCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)[C@H](C)N3C(=O)c4ccccc4C3=O)c2)cc1 216677769 NKYKRLKXOWAONB-KRWDZBQOSA-N 515.522 3.775 70 10 KHIE CCOc1cc(C(=O)N2CCCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc(OCC)c1OCC 216857589 DYWHSTXPZAVFBF-UHFFFAOYSA-N 500.592 3.888 70 10 KHIE O=S(=O)(Cl)c1ccc(OC(F)(F)F)c(I)c1I 2060024856 JQKPXTGBMPUFHN-UHFFFAOYSA-N 512.412 3.722 70 10 KHIE C[C@H](c1cc(I)cc(I)c1I)S(=O)(=O)F 1952136036 QHVNFZSQZPMELG-SCSAIBSYSA-N 565.911 3.861 70 10 KHIE CCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)c2)cc1 216677721 NKYKRLKXOWAONB-QGZVFWFLSA-N 515.522 3.775 70 10 KHIE COc1ccc(C(=O)NC2CCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCCCC3)C4=O)CC2)cc1OC 216888079 YBTUWTNTZNZABS-UHFFFAOYSA-N 519.598 3.667 70 10 KHIE O=C(OC[C@@H]1O[C@H](OC(=O)c2ccccc2)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1OC(=O)c1ccccc1)c1ccccc1 100056928 HBSJRDYIAMPUCU-IMIIHFCZSA-N 594.516 3.886 70 10 KHIE in-vitro CC(C)(C)OC(=O)Nc1ccc(C(=O)N2CCC(S(=O)(=O)F)CC2)cc1I 2181139916 ULGSNFSGQJDAEC-UHFFFAOYSA-N 512.341 3.542 70 10 KHIE O=C(NCCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(I)cc1 217306672 ZZFBURQPUZZPIA-UHFFFAOYSA-N 528.144 3.862 70 10 KHIE Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C)c(B2OC(C)(C)C(C)(C)O2)c(C)c1OS(=O)(=O)F 1887517726 BDXNVTXUAHSXOR-UHFFFAOYSA-N 542.479 3.557 70 10 KHIE CCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)cc2)cc1 216626340 WBPJUENZZNYBHJ-QGZVFWFLSA-N 515.522 3.775 70 10 KHIE O=C(N[C@H]1CC[C@H]1OCc1ccccc1)c1cc(I)cc(S(=O)(=O)Cl)c1F 2169666986 CROXUMBCXUGHQQ-LSDHHAIUSA-N 523.751 3.835 70 10 KHIE CCOC(=O)Oc1ccc(C(=O)NCc2cccc(NC(=O)c3ccc(NS(C)(=O)=O)cc3)c2)cc1 216678849 LQJOZRAHMBUWCS-UHFFFAOYSA-N 511.556 3.776 70 10 KHIE O=C(N/C=C/c1ccc(Br)cc1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 218273331 CJRQMIQBLHNYGA-BQYQJAHWSA-N 500.802 3.916 70 10 KHIE O=S(=O)(Cl)c1cc(Br)c(I)cc1I 2059980302 HLTUCMQOKZTUJQ-UHFFFAOYSA-N 507.312 3.586 70 10 KHIE O=S(=O)(Cl)c1cc(Br)cc(I)c1I 2059980457 SEUYQFVFPXKNON-UHFFFAOYSA-N 507.312 3.586 70 10 KHIE CCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)CCN3C(=O)c4ccccc4C3=O)c2)cc1 216678769 CPEHFHOKPKDEOY-UHFFFAOYSA-N 515.522 3.777 70 10 KHIE O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccc(CNC(=O)C(F)(F)F)cc1 216797728 QOMMGQWMPPHILO-UHFFFAOYSA-N 512.282 3.643 70 10 KHIE Cc1c(I)cc(CS(=O)(=O)Cl)cc1N1CCN(C(=O)OC(C)(C)C)CC1 1887504900 PMTSFRHCERAHGK-UHFFFAOYSA-N 514.813 3.725 70 10 KHIE O=C(OCCOC(=O)C(Br)(Br)Br)C(Br)(Br)Br 159728208 AZEYOLLKUUMOHW-UHFFFAOYSA-N 619.518 3.750 70 10 KHIE Cc1c(CS(=O)(=O)F)c(C)c(N2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1B1OC(C)(C)C(C)(C)O1 1887579218 LYNWISQIGOQCAU-UHFFFAOYSA-N 526.480 3.767 70 10 KHIE C[C@H](NC(=O)c1cc(I)cc(I)c1I)C(=O)OC(C)(C)C 159459926 QCAOFBSDHMEDOP-ZETCQYMHSA-N 626.998 3.960 70 10 KHIE CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)cc1 216700323 VONDYMQTCSNMQW-UHFFFAOYSA-N 521.570 3.701 70 10 KHIE O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)NCc1ccccc1NC(=O)C(F)(F)F 216818869 ZTZOIMPPCTWNPF-UHFFFAOYSA-N 512.282 3.643 70 10 KHIE CCOC(=O)Oc1ccc(C(=O)Nc2ccc(CNC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1 216627443 ZQWXQMSRESQTPA-UHFFFAOYSA-N 515.522 3.777 70 10 KHIE CCOc1cc(C(=O)N2CCC(NC(=O)c3ccc(OC)c(OC)c3)CC2)cc(OCC)c1OCC 216887129 UOFRHFXEIXNANG-UHFFFAOYSA-N 500.592 3.935 70 10 KHIE CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 1083070992 WEFZNIIQVROKGK-UROAJPKYSA-N 638.569 3.901 70 10 KHIE O=S(=O)(Cl)c1c(Br)ccc(I)c1I 2059980232 BHOSEBVNLHOECZ-UHFFFAOYSA-N 507.312 3.586 70 10 KHIE CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 150670595 WEFZNIIQVROKGK-NWWUHRASSA-N 638.569 3.901 70 10 KHIE O=C(CCCN1C(=O)c2ccc(Br)cc2C1=O)Nc1ccccc1CNC(=O)C(F)(F)F 216818817 PWKXXPORCBRZSS-UHFFFAOYSA-N 512.282 3.643 70 10 KHIE CC(=O)N[C@@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2037796020 LZLIKDJRORPCKN-OTGXSCCDSA-N 822.689 3.868 70 10 KHIE CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)c2ccc(NS(C)(=O)=O)cc2)cc1 216653329 JVMBPPIESOLNLB-UHFFFAOYSA-N 511.556 3.776 70 10 KHIE CCOC(=O)Oc1ccc(C(=O)NCc2ccccc2NC(=O)[C@@H](C)N2C(=O)c3ccccc3C2=O)cc1 216652210 JIFVKLXVSGNNIK-QGZVFWFLSA-N 515.522 3.775 70 10 KHIE CC[C@H](C)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1CCN(S(=O)(=O)F)CC1 2124729235 OSIPFCWYXVGNHJ-XDHUDOTRSA-N 517.623 3.735 70 10 KHIE CN(CCOCc1ccccc1)C(=O)c1cc(I)cc(S(=O)(=O)Cl)c1F 2113358411 QIKXRQSKRYALID-UHFFFAOYSA-N 511.740 3.647 70 10 KHIE CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 195835211 LZLIKDJRORPCKN-WGLUAUJZSA-N 822.689 3.868 70 10 KHIE O=S(=O)(Cl)c1cc(I)cc(Br)c1I 2059979477 DVVOMSGRXKWSDX-UHFFFAOYSA-N 507.312 3.586 70 10 KHIE O=C(NCCCN1C(=O)c2ccc(Br)cc2C1=O)NCCc1ccc(Br)cc1 217306746 NKIWGBMHYDCLGO-UHFFFAOYSA-N 509.198 3.740 70 10 KHIE CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1 1848435471 WEFZNIIQVROKGK-RIFZOBPSSA-N 638.569 3.901 70 10 KHIE CC(C)(C)OC(=O)Nc1cc(I)cc(C(=O)N2CCC(S(=O)(=O)F)CC2)c1 2181139421 NFKBASSMYIFGRS-UHFFFAOYSA-N 512.341 3.542 70 10 KHIE COc1ccc(C(=O)N2CCCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCCCC3)C4=O)CC2)cc1OC 216857921 ZFEKKDLPDWSIFF-UHFFFAOYSA-N 519.598 3.621 70 10 KHIE O=S(=O)(Cl)c1ccc(I)c(I)c1OC(F)(F)F 2060032161 KNNIAIIERUYPHR-UHFFFAOYSA-N 512.412 3.722 70 10 KHIE O=S(=O)(Cl)c1cc(I)c(Br)cc1I 2059979915 HVJRBICSJZKCCP-UHFFFAOYSA-N 507.312 3.586 70 10 KHIE O=S(=O)(Cl)c1c(I)cc(OC(F)(F)F)cc1I 2060032049 IGHKMIDTLKEECN-UHFFFAOYSA-N 512.412 3.722 70 10 KHIE CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)Oc2c(F)c(F)c(F)c(F)c2F)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O 2037796024 LZLIKDJRORPCKN-YCFYVIPBSA-N 822.689 3.868 70 10 KHIE O=S(=O)(Cl)c1ccc(Br)c(I)c1I 2059979894 GITHYJZTJNYNRY-UHFFFAOYSA-N 507.312 3.586 70 10 KHIE O=S(=O)(Cl)c1cc(OC(F)(F)F)cc(I)c1I 2060025387 QDSZPZPHPKEWSJ-UHFFFAOYSA-N 512.412 3.722 70 10 KHIE O=S(=O)(Cl)c1ccc(I)c(Br)c1I 2059979567 LKIDFXUXRJGEHM-UHFFFAOYSA-N 507.312 3.586 70 10 KHIE Nc1ncnc2[nH]c(-c3ccc(C(=O)c4cccc(NC(=O)c5ccc(S(=O)(=O)F)cc5)c4)cc3)nc12 105315670 PTRUEFPCAGXHGV-UHFFFAOYSA-N 516.514 3.744 70 10 KHIE COc1ccc(C(=O)N2CCC(NC(=O)c3ccc4c(c3)C(=O)N(C3CCCCC3)C4=O)CC2)cc1OC 216888117 CMMFKGWZWBEAPG-UHFFFAOYSA-N 519.598 3.667 70 10 KHIE O=S(=O)(Cl)c1cc(Br)c(I)c(I)c1 2059980186 YSOQZTPQTPPFJA-UHFFFAOYSA-N 507.312 3.586 70 10 KHIE O=S(=O)(Cl)CCOCCOc1c(Br)cc(Br)cc1Br 112356308 NROXSMHQVOAZSA-UHFFFAOYSA-N 501.418 3.938 70 10 KHIE O=C(NCCCN1C(=O)c2ccc(Br)cc2C1=O)NCCc1cccc(Br)c1 217306743 UTUIVPDLUQNIDC-UHFFFAOYSA-N 509.198 3.740 70 10 KHIE CC(C)(C)OC(=O)Nc1cc(I)cc(C(=O)N2CCC[C@@H](S(=O)(=O)F)C2)c1 2181138967 HZRABQOFXDBFHZ-CQSZACIVSA-N 512.341 3.542 70 10 KHIE CC(C)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1CCN(S(=O)(=O)F)CC1 2269530059 ZWVGOTDTFIWRNP-DEOSSOPVSA-N 517.623 3.735 70 10 KHIE CCOc1cc(C(=O)NC2CCN(C(=O)c3ccc(OC)c(OC)c3)CC2)cc(OCC)c1OCC 216887193 IZYNFIRNLDZANQ-UHFFFAOYSA-N 500.592 3.935 70 10 KHIE CO[C@@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 256121148 WEFZNIIQVROKGK-KGRBZTTASA-N 638.569 3.901 70 10 KHIE CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)cc1 216652366 NIQMXESXJZZDMH-KRWDZBQOSA-N 515.522 3.775 70 10 KHIE O=S(=O)(Cl)c1cc(I)c(I)cc1OC(F)(F)F 2060024822 ITHWCWKUYMWTDS-UHFFFAOYSA-N 512.412 3.722 70 10 KHIE CCOC(=O)Oc1ccc(C(=O)NCc2ccccc2NC(=O)CCN2C(=O)c3ccccc3C2=O)cc1 216653142 ZZBDTFBBJAKSPG-UHFFFAOYSA-N 515.522 3.777 70 10 KHIE O=S(=O)(Cl)c1cc(I)c(I)c(OC(F)(F)F)c1 2060018989 GTWHTEXCVGYFQT-UHFFFAOYSA-N 512.412 3.722 70 10 KHIE O=S(=O)(Cl)c1c(I)cc(I)cc1OC(F)(F)F 2060033303 LVOCQPFCRCSJJH-UHFFFAOYSA-N 512.412 3.722 70 10 KHIE CO[C@H]1O[C@@H](COC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 150670593 WEFZNIIQVROKGK-OPHJYBJGSA-N 638.569 3.901 70 10 KHIE O=C(c1cc(I)cc(I)c1O)N1CC[C@H]([B-](F)(F)F)C1 2342485243 JUUKBGQCYDSMFO-LURJTMIESA-N 509.820 3.665 70 10 KHIE O=S(=O)(Cl)c1c(I)ccc(OC(F)(F)F)c1I 2060032410 QGRKHZOHSBFOBO-UHFFFAOYSA-N 512.412 3.722 70 10 KHIE CCOC(=O)Oc1ccc(C(=O)NCc2ccc(NC(=O)CCN3C(=O)c4ccccc4C3=O)cc2)cc1 216627373 RFVXEZIQKBABKE-UHFFFAOYSA-N 515.522 3.777 70 10 KHIE O=S(=O)(Cl)c1cc(I)c(I)cc1Br 2059979719 UHYBXFXJPYDVFZ-UHFFFAOYSA-N 507.312 3.586 70 10 KHIE CCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)[C@@H](C)N3C(=O)c4ccccc4C3=O)c2)cc1 216677829 WXNUDXYUUBFKAO-QGZVFWFLSA-N 515.522 3.775 70 10 KHIE Cc1c(I)cc(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C)c1S(=O)(=O)F 1887521403 KAMBRAFPMSNDOU-UHFFFAOYSA-N 512.385 3.619 70 10 KHIE COc1ccc(C(=O)NCC2CCN(C(=O)c3ccc4c(c3)C(=O)N(C3CCCCC3)C4=O)CC2)cc1OC 216869358 REUMOAGVFXXUNI-UHFFFAOYSA-N 533.625 3.915 70 10 KHIE O=S(=O)(Cl)c1cc(I)cc(I)c1OC(F)(F)F 2060019059 IMVJGALLJNLTNU-UHFFFAOYSA-N 512.412 3.722 70 10 KHIE CC(=O)N[C@@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](COC(C)=O)O[C@H]1OC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)Oc1c(F)c(F)c(F)c(F)c1F 2037796021 LZLIKDJRORPCKN-PMXFKRJVSA-N 822.689 3.868 70 10 KHIE CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 150371462 WEFZNIIQVROKGK-HOZMCVABSA-N 638.569 3.901 70 10 KHIE O=C(Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl)Nc1ccccc1I 217272891 SWWCZUHVKQEGSH-UHFFFAOYSA-N 521.764 3.610 70 10 KHIE CC[C@H](C)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC1CCN(S(=O)(=O)F)CC1 2124729232 OSIPFCWYXVGNHJ-BXKMTCNYSA-N 517.623 3.735 70 10 KHIE O=C(N/C=C/c1cccc(Br)c1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 218068034 ITVKCGCATXJAFN-VOTSOKGWSA-N 500.802 3.916 70 10 KHIE CO[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H](OS(=O)(=O)C(F)(F)F)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1 1848435473 WEFZNIIQVROKGK-WRTSOKPASA-N 638.569 3.901 70 10 KHIE 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