smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features O=C([C@H]1CCCCN1c1ccc(-c2cccs2)nn1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218645802 JPDUPWZFJIUUFK-LJQANCHMSA-N 502.608 2.284 70 10 KEIE Cc1c(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc(B(O)O)cc1S(=O)(=O)F 1887521187 LNTYSBXEBLYDNA-UHFFFAOYSA-N 538.406 2.400 70 10 KEIE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F 150696251 QWNYLVHNSAIKRR-SNCSJZQCSA-N 860.893 2.142 70 10 KEIE COc1ccc(-c2cc(N3CCC(C(=O)N4CCN(c5cc(-n6cncn6)ncn5)CC4)CC3)ncn2)cc1 218643667 AVSAQTKODWSEDQ-UHFFFAOYSA-N 526.605 2.088 70 10 KEIE CO[C@@]1(C)O[C@H]2[C@@H](OC(=O)c3ccccc3)[C@H]3O[C@@](C)(OC)[C@@](C)(OC)O[C@H]3[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2O[C@@]1(C)OC 1848433564 JKOKAMIFWNDNGM-IUSJUEPFSA-N 644.614 2.479 70 10 KEIE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)CCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F 110715804 SUFPBFOCKRDCHW-MZFXBISCSA-N 596.575 2.043 70 10 KEIE O=C(c1cc(I)cc(I)c1O)N1CC[C@H](S(=O)(=O)F)C1 2144732217 CQRLFPJNWAGOQL-ZETCQYMHSA-N 525.077 2.115 70 10 KEIE COc1ccc(C(=O)NC2CCN(C(=O)CN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1OC 216890514 DCNRJLSVYBXBQR-UHFFFAOYSA-N 530.375 2.483 70 10 KEIE O=C(OCC1c2ccccc2-c2ccccc21)N1CCN(c2cc(CS(=O)(=O)F)cc(B(O)O)c2)CC1 1887506082 JUCPIHJNKFDYEK-UHFFFAOYSA-N 524.379 2.237 70 10 KEIE CO[C@@]1(C)O[C@@H]2[C@H](OC(=O)c3ccccc3)[C@@H]3O[C@@](C)(OC)[C@](C)(OC)O[C@H]3[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2O[C@]1(C)OC 306121652 JKOKAMIFWNDNGM-ZPUCAALOSA-N 644.614 2.479 70 10 KEIE in-vitro COc1ccc(C(=O)N2CCN(C(=O)CN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1OC 216856406 GVWJZOOHIDPWLY-UHFFFAOYSA-N 516.348 2.047 70 10 KEIE O=C([C@@H]1CCCCN1c1ccc(-c2cccs2)nn1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218645899 JPDUPWZFJIUUFK-IBGZPJMESA-N 502.608 2.284 70 10 KEIE Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)nc(NCCN3CCOCC3)nc2n(C)c1=O 217418461 XVEWPOMDZUPGOC-UHFFFAOYSA-N 510.542 2.082 70 10 KEIE CO[C@@]1(C)O[C@@H]2[C@H](O[C@@]1(C)OC)[C@H](OC(=O)c1ccccc1)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@@H]1[C@@H]2OS(=O)(=O)C(F)(F)F 1848433567 JKOKAMIFWNDNGM-MWICVRCGSA-N 644.614 2.479 70 10 KEIE COCCCN1C(=O)c2ccc(C(=O)N3CCC(NC(=O)c4ccc(OC)c(OC)c4)CC3)cc2C1=O 216887971 OBSUXHSBMRRPKJ-UHFFFAOYSA-N 509.559 2.371 70 10 KEIE CO[C@@]1(C)O[C@H]2[C@H](O[C@]1(C)OC)[C@@H](OC(=O)c1ccccc1)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1[C@H]2OS(=O)(=O)C(F)(F)F 306121650 JKOKAMIFWNDNGM-NNCZSBPQSA-N 644.614 2.479 70 10 KEIE CO[C@@]1(C)O[C@@H]2[C@H](OS(=O)(=O)C(F)(F)F)[C@H]3O[C@@](C)(OC)[C@@](C)(OC)O[C@H]3[C@H](OC(=O)c3ccccc3)[C@H]2O[C@@]1(C)OC 256424863 JKOKAMIFWNDNGM-NZRPDKFWSA-N 644.614 2.479 70 10 KEIE Cc1c(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc(OS(=O)(=O)F)cc1B(O)O 1887519959 SMMCBKUSEWRMSP-UHFFFAOYSA-N 554.405 2.335 70 10 KEIE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)CCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F 150696257 LBMBPHRQHBZWOT-LPBFERMMSA-N 772.787 2.109 70 10 KEIE O=C(NC1CN(S(=O)(=O)F)C1)c1cc(I)cc(I)c1I 2284152424 XEXANRRFYBTNGG-UHFFFAOYSA-N 635.962 2.129 70 10 KEIE CCOC(=O)Oc1ccc(C(=O)NCCCNC(=O)c2ccc3c(c2)C(=O)N(CCCOC)C3=O)cc1 216700256 FXPWSIWZPRFMPV-UHFFFAOYSA-N 511.531 2.404 70 10 KEIE CO[C@@]1(C)O[C@@H]2[C@H](O[C@@]1(C)OC)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]1O[C@](C)(OC)[C@](C)(OC)O[C@@H]1[C@H]2OC(=O)c1ccccc1 1848433565 JKOKAMIFWNDNGM-KBODFIONSA-N 644.614 2.479 70 10 KEIE COc1ccc(C(=O)N2CCCN(C(=O)CN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1OC 216858687 NQIGOEDDAQYFSI-UHFFFAOYSA-N 530.375 2.437 70 10 KEIE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1ccc(S(=O)(=O)F)cc1 2162880357 QNLYDOUOYOVNHO-UHFFFAOYSA-N 525.621 2.385 70 10 KEIE Cn1c(=O)c2c(SCc3cccc(C(F)(F)F)c3)nc(OCCN3CCOCC3)nc2n(C)c1=O 217418255 BRRXBXDVNOIYIM-UHFFFAOYSA-N 511.526 2.049 70 10 KEIE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)CCc1cc(I)c(O)c(I)c1 161279022 ZADYZPFVEWLGRJ-BXWFABGCSA-N 686.354 2.492 70 10 KEIE COCCn1c(C(=O)N2C[C@@H](Oc3ccccc3F)C[C@H]2C(=O)OC)cc2c(=O)n3ccccc3nc21 217922178 HZZVUHLFNNQKNE-JXFKEZNVSA-N 508.506 2.270 70 10 KEIE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)CCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F 150696264 RKVMGYDHBORFSN-FXFTYNISSA-N 684.681 2.076 70 10 KEIE CO[C@@]1(C)O[C@@H]2[C@H](O[C@@]1(C)OC)[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@@H]1[C@H]2OC(=O)c1ccccc1 256424872 JKOKAMIFWNDNGM-YCUSWTSASA-N 644.614 2.479 70 10 KEIE Cc1c(B(O)O)cc(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1S(=O)(=O)F 1887578286 ASMJUSJREWJPEL-UHFFFAOYSA-N 538.406 2.400 70 10 KEIE CO[C@@]1(C)O[C@@H]2[C@H](O[C@@]1(C)OC)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@@H]1[C@H]2OC(=O)c1ccccc1 256424854 JKOKAMIFWNDNGM-MRYWFZGFSA-N 644.614 2.479 70 10 KEIE O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Nc1ccc(S(=O)(=O)Cl)c(Br)c1 703991535 WKHGISBZTRANPW-UHFFFAOYSA-N 507.771 2.415 70 10 KEIE CO[C@@]1(C)O[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H]3O[C@@](C)(OC)[C@](C)(OC)O[C@H]3[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2O[C@]1(C)OC 1848435446 JKOKAMIFWNDNGM-QOOWLNQMSA-N 644.614 2.479 70 10 KEIE Cc1c(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc(S(=O)(=O)F)cc1B(O)O 1887520995 JSFFCOAAUWVRBJ-UHFFFAOYSA-N 538.406 2.400 70 10 KEIE COCCCN1C(=O)c2ccc(C(=O)N3CCCN(C(=O)c4ccc(OC)c(OC)c4)CC3)cc2C1=O 216857881 MRRKFORAIPJTQC-UHFFFAOYSA-N 509.559 2.325 70 10 KEIE CO[C@@]1(C)O[C@H]2[C@H](O[C@]1(C)OC)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1[C@@H]2OC(=O)c1ccccc1 306121649 JKOKAMIFWNDNGM-FEHOOJSOSA-N 644.614 2.479 70 10 KEIE O=C(OCC1c2ccccc2-c2ccccc21)N1CCN(Cc2cc(B(O)O)cc(S(=O)(=O)F)c2)CC1 1887520514 ZARMKAGDEQJTLX-UHFFFAOYSA-N 524.379 2.091 70 10 KEIE C=[P@@](N[C@@H](C)C(=O)OC(C)C)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@](C)(F)[C@@H]1O)Oc1ccccc1 725328101 YWCGLHGJGAJIGB-PTUVUNSQSA-N 527.486 2.155 70 10 KEIE CO[C@@]1(C)O[C@@H]2C(OC(=O)c3ccccc3)[C@@H]3O[C@@](C)(OC)[C@](C)(OC)O[C@H]3[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]2O[C@]1(C)OC 150344288 JKOKAMIFWNDNGM-VAWSJCSXSA-N 644.614 2.479 70 10 KEIE in-vitro COc1ccc(C(=O)NCCNC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)cc1OC 216863883 LVEZFYLLBDDNPE-UHFFFAOYSA-N 518.364 2.389 70 10 KEIE CO[C@@]1(C)O[C@H]2[C@H](O[C@]1(C)OC)[C@H](OS(=O)(=O)C(F)(F)F)[C@@H]1O[C@@](C)(OC)[C@](C)(OC)O[C@H]1[C@H]2OC(=O)c1ccccc1 306121651 JKOKAMIFWNDNGM-VPBBEYJQSA-N 644.614 2.479 70 10 KEIE in-vitro COCCn1c(C(=O)N2C[C@H](Oc3ccccc3F)C[C@@H]2C(=O)OC)cc2c(=O)n3ccccc3nc21 217921945 HZZVUHLFNNQKNE-OXQOHEQNSA-N 508.506 2.270 70 10 KEIE COc1ccc(CN=c2[nH]c(N3CCC[C@H]3CO)ncc2C(=O)On2nnc3ccccc32)cc1Cl 2080627945 MUBOLVVUQUPSTB-INIZCTEOSA-N 509.954 2.147 70 10 KEIE CO[C@@]1(C)O[C@@H]2[C@H](O[C@@]1(C)OC)[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H]1O[C@](C)(OC)[C@](C)(OC)O[C@@H]1[C@H]2OC(=O)c1ccccc1 256424845 JKOKAMIFWNDNGM-LEYDZDNRSA-N 644.614 2.479 70 10 KEIE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)CCOCCOCCOCCOCCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F 150696255 IFRGFIASLBPKMT-HYUGZUBYSA-N 816.840 2.126 70 10 KEIE COc1ccc(C(=O)NCCNC(=O)[C@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1OC 216863391 TXIUOIIHSASWFI-QFIPXVFZSA-N 501.539 2.457 70 10 KEIE O=C(NCCCN1C(=O)c2ccccc2C1=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl 217306106 WIQQDFHQWRONJU-UHFFFAOYSA-N 506.968 2.169 70 10 KEIE O=C(c1cc(I)cc(I)c1O)N1CC[C@@H](S(=O)(=O)F)C1 2144732216 CQRLFPJNWAGOQL-SSDOTTSWSA-N 525.077 2.115 70 10 KEIE C[SiH]1O[Si](c2ccccc2)(c2ccccc2)O[SiH](C)O[Si](c2ccccc2)(c2ccccc2)O1 169793674 LQRUVNJLIHBWBX-UHFFFAOYSA-N 516.850 2.280 70 10 KEIE O=C(c1ccc(N2CCC(Cc3ccccc3)CC2)nn1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218643887 CZCDKLUSRZSLFP-UHFFFAOYSA-N 510.606 2.269 70 10 KEIE Cc1ccc(S(=O)(=O)N2CCN(C(=O)NCCCN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1 217306760 ZYCLAZXLFUDAQM-UHFFFAOYSA-N 549.447 2.460 70 10 KEIE Cc1c(OS(=O)(=O)F)cc(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc1B(O)O 1887576953 LNQNCDIRWUYNAN-UHFFFAOYSA-N 554.405 2.335 70 10 KEIE CO[C@@]1(C)O[C@H]2[C@@H](OS(=O)(=O)C(F)(F)F)[C@H]3O[C@@](C)(OC)[C@](C)(OC)O[C@H]3[C@H](OC(=O)c3ccccc3)[C@H]2O[C@@]1(C)OC 1848433566 JKOKAMIFWNDNGM-KEGQBGRDSA-N 644.614 2.479 70 10 KEIE O=C1c2ccccc2C(=O)N1CCS(=O)(=O)Nc1ccc(S(=O)(=O)Cl)cc1Br 703991904 YYMLDFPFUCGZGI-UHFFFAOYSA-N 507.771 2.415 70 10 KEIE COCCCN1C(=O)c2ccc(NC(=O)N3CCN(S(=O)(=O)c4ccc(C)cc4)CC3)cc2C1=O 217281076 SOOPHTDUTCNYPI-UHFFFAOYSA-N 500.577 2.166 70 10 KEIE CO[C@@]1(C)O[C@@H]2[C@H](OC(=O)c3ccccc3)[C@H]3O[C@@](C)(OC)[C@](C)(OC)O[C@H]3[C@H](OS(=O)(=O)C(F)(F)F)[C@H]2O[C@]1(C)OC 1848435447 JKOKAMIFWNDNGM-WIAVBZSESA-N 644.614 2.479 70 10 KEIE Cc1c(CN2CCN(C(=O)OCC3c4ccccc4-c4ccccc43)CC2)cc(B(O)O)cc1OS(=O)(=O)F 1887519596 AJHCDQFXXUHDCL-UHFFFAOYSA-N 554.405 2.335 70 10 KEIE CC(C)(C)OC(=O)NCCN(CCNC(=O)OC(C)(C)C)S(=O)(=O)c1cccc(S(=O)(=O)F)c1 2162877787 IWGHNBDXAIDPRV-UHFFFAOYSA-N 525.621 2.385 70 10 KEIE COCCn1c(C(=O)N2C[C@@H](Oc3ccccc3F)C[C@@H]2C(=O)OC)cc2c(=O)n3ccccc3nc21 217922012 HZZVUHLFNNQKNE-OXJNMPFZSA-N 508.506 2.270 70 10 KEIE O=C(OCC1c2ccccc2-c2ccccc21)N1CCN(Cc2cc(OS(=O)(=O)F)cc(B(O)O)c2)CC1 1887514666 JCPJRRMVNXGRAX-UHFFFAOYSA-N 540.378 2.026 70 10 KEIE COCCCN1C(=O)c2ccc(C(=O)NC3CCN(C(=O)c4ccc(OC)c(OC)c4)CC3)cc2C1=O 216888013 ZLICJZIFAMYPNX-UHFFFAOYSA-N 509.559 2.371 70 10 KEIE COc1ccc(C(=O)NCCNC(=O)[C@@H](Cc2ccccc2)N2C(=O)c3ccccc3C2=O)cc1OC 216863358 TXIUOIIHSASWFI-JOCHJYFZSA-N 501.539 2.457 70 10 KEIE O=C(NCCCN1C(=O)c2ccc(Br)cc2C1=O)N1CCN(S(=O)(=O)c2ccccc2)CC1 217306759 LGXZNVATQUSIHF-UHFFFAOYSA-N 535.420 2.151 70 10 KEIE COc1ccc(C(=O)N2CCC(NC(=O)CN3C(=O)c4ccc(Br)cc4C3=O)CC2)cc1OC 216890571 ZXLNOIBRFBITJX-UHFFFAOYSA-N 530.375 2.483 70 10 KEIE COCCn1c(C(=O)N2C[C@H](Oc3ccccc3F)C[C@H]2C(=O)OC)cc2c(=O)n3ccccc3nc21 217922088 HZZVUHLFNNQKNE-UZLBHIALSA-N 508.506 2.270 70 10 KEIE O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)NCCNC(=O)CCOCCOCCC(=O)Oc1c(F)c(F)c(F)c(F)c1F 150696267 UOJFCFKYRZRNPR-ISQRANHSSA-N 640.628 2.059 70 10 KEIE