smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features COc1cc(=O)n(-c2ccccc2)nc1C(=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218644698 SVCDFTMKDCVVCD-UHFFFAOYSA-N 459.470 0.574 70 10 JCIE Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(CBr)cc2)[C@@H](O)[C@@H]1O 111433757 QZBYYFGXZFWZRN-MBMVNNNZSA-N 464.276 0.780 70 10 JCIE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC1CCN(S(=O)(=O)F)CC1 2169022791 CZOCSPVATKRPDU-KRWDZBQOSA-N 465.500 0.609 70 10 JCIE CC(=O)OC[C@H]1O[C@@H](OCCBr)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 34527650 WAUIUUNDCFRMRS-OLMNGRFOSA-N 455.254 0.481 70 10 JCIE COCCCN1C(=O)c2ccc(NC(=O)N(CCN(C)C)[C@@H]3CCS(=O)(=O)C3)cc2C1=O 217280907 PWCLPQMXKZPNPE-MRXNPFEDSA-N 466.560 0.902 70 10 JCIE COC(=O)CCC(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)N1CCC[C@@H]1C(=O)C[C@H](C)C(=O)CCl 96839066 XCYSJKPUJKYIEK-GBJTYRQASA-N 473.954 0.343 70 10 JCIE COC(=O)[C@@H]1C[C@@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 218007567 QUNFJDYYHLIICF-WBMJQRKESA-N 458.489 0.857 70 10 JCIE O=C(CI)NCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12 34603441 NDKQUODALAUTFL-KWBADKCTSA-N 454.334 0.380 70 10 JCIE CSCC[C@@H]1C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N1CCS(=O)(=O)F 883953682 GJJZEHCICKXJJJ-MRXNPFEDSA-N 481.593 0.887 70 10 JCIE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC1CCN(S(=O)(=O)F)CC1 2169022792 CZOCSPVATKRPDU-QGZVFWFLSA-N 465.500 0.609 70 10 JCIE Cn1c(=O)c2c(ncn2CC(=O)Nc2cnn(C[C@@H]3COc4ccccc4O3)c2)n(C)c1=O 218273327 SDHXWMNCTACJLA-CQSZACIVSA-N 451.443 0.109 70 10 JCIE Cn1c(=O)c2c(ncn2CC(=O)Nc2cnn(C[C@H]3COc4ccccc4O3)c2)n(C)c1=O 218273389 SDHXWMNCTACJLA-AWEZNQCLSA-N 451.443 0.109 70 10 JCIE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H]1CCN(S(=O)(=O)F)C1 2271517347 RTKMLUAQWJQOQQ-BZNIZROVSA-N 451.473 0.219 70 10 JCIE COC(=O)[C@@H]1C[C@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 218007405 QUNFJDYYHLIICF-LRDDRELGSA-N 458.489 0.857 70 10 JCIE CCOC(=O)C(COS(=O)(=O)C(F)(F)F)(COS(=O)(=O)C(F)(F)F)C(=O)OCC 117378401 VRWOYNFPGGJRLY-UHFFFAOYSA-N 484.345 0.831 70 10 JCIE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@H]1CCN(S(=O)(=O)F)C1 2271517348 RTKMLUAQWJQOQQ-MEDUHNTESA-N 451.473 0.219 70 10 JCIE COc1ccc(-c2cc(=O)n(CC(=O)N3CCN(c4cc(-n5cncn5)ncn4)CC3)cn2)cc1 218643478 IBXDGILUBVCWDR-UHFFFAOYSA-N 473.497 0.638 70 10 JCIE O=C([C@H]1CCCCN1c1ccc(-n2cccn2)nn1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218646215 YOJYBQDYYPAXSA-GOSISDBHSA-N 486.544 0.741 70 10 JCIE Cc1cc(C)n(-c2ccc(=O)n([C@H](C)C(=O)N3CCN(c4cc(-n5cncn5)ncn4)CC3)n2)n1 218642818 BCYIIIYJRQHXPP-QGZVFWFLSA-N 475.517 0.326 70 10 JCIE COCCCN1C(=O)c2ccc(NC(=O)N(CCOC)[C@@H]3CCS(=O)(=O)C3)cc2C1=O 217280909 BBXWKJOZCMMFJY-OAHLLOKOSA-N 453.517 0.987 70 10 JCIE Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(CBr)cc2)[C@H](O)[C@@H]1O 111433752 QZBYYFGXZFWZRN-LRCAOYNASA-N 464.276 0.780 70 10 JCIE Cc1c(CN2CCN(C(=O)OC(C)(C)C)CC2)c(C)c(B(O)O)c(C)c1OS(=O)(=O)F 1887579166 SQQSWYXNHGVIDT-UHFFFAOYSA-N 460.333 0.937 70 10 JCIE O=C(Cn1cnc(-c2ccc(F)cc2)cc1=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218643577 JYSMMZXOBJENKS-UHFFFAOYSA-N 461.461 0.769 70 10 JCIE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCN(S(=O)(=O)F)CC1 2108228496 PDFRIBWXPVRNEZ-INIZCTEOSA-N 451.473 0.173 70 10 JCIE COCCCN1C(=O)c2ccc(NC(=O)N(CCOC)[C@H]3CCS(=O)(=O)C3)cc2C1=O 217280910 BBXWKJOZCMMFJY-HNNXBMFYSA-N 453.517 0.987 70 10 JCIE O=C(C[C@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218631747 PUCUKZWLBGQVTK-AWEZNQCLSA-N 465.543 0.488 70 10 JCIE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC(CCS(=O)(=O)F)C1 2134974788 KEMRREMRAHCEKN-QGZVFWFLSA-N 450.485 0.962 70 10 JCIE O=C([C@@H]1CCCCN1c1ccc(-n2cccn2)nn1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218646294 YOJYBQDYYPAXSA-SFHVURJKSA-N 486.544 0.741 70 10 JCIE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CCN(S(=O)(=O)F)CC1 2108228497 PDFRIBWXPVRNEZ-MRXNPFEDSA-N 451.473 0.173 70 10 JCIE O=C(c1ccc(S(=O)(=O)N2CCCC2)cc1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218620633 SBSIBOBCFIZXOQ-UHFFFAOYSA-N 468.543 0.804 70 10 JCIE Cc1cc(C)n(-c2ccc(=O)n([C@@H](C)C(=O)N3CCN(c4cc(-n5cncn5)ncn4)CC3)n2)n1 218642742 BCYIIIYJRQHXPP-KRWDZBQOSA-N 475.517 0.326 70 10 JCIE COC(=O)[C@H]1C[C@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 218007493 QUNFJDYYHLIICF-BLLLJJGKSA-N 458.489 0.857 70 10 JCIE Cn1cc(S(=O)(=O)F)c(NS(=O)(=O)C[C@](C)(F)CN2C(=O)c3ccccc3C2=O)n1 2164486818 HYQWPCYCINBJEH-MRXNPFEDSA-N 462.456 0.844 70 10 JCIE O=C(Cn1nc(-c2ccc(F)cc2)ccc1=O)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218636859 UQWLNISLVPVTCU-UHFFFAOYSA-N 461.461 0.769 70 10 JCIE CC(=O)OC[C@H]1O[C@@H](N=[N+]=[N-])[C@@H](OS(=O)(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H]1OC(C)=O 138729917 KFNNMYXBFZYEBS-LDMBFOFVSA-N 463.343 0.683 70 10 JCIE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N1CC(CCS(=O)(=O)F)C1 2134974787 KEMRREMRAHCEKN-KRWDZBQOSA-N 450.485 0.962 70 10 JCIE Cn1c(=O)c2c(ncn2CC(=O)NCCn2nc(C(F)(F)F)c3c2CCCC3)n(C)c1=O 217531986 UDISSDSCMZXCHM-UHFFFAOYSA-N 453.425 0.344 70 10 JCIE CC(C)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NC1CCN(S(=O)(=O)F)CC1 2169022797 DARACDXJFBBWTJ-UHFFFAOYSA-N 461.537 0.907 70 10 JCIE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCC1CN(S(=O)(=O)F)C1 2108227514 HYOMODSXDXTYAW-INIZCTEOSA-N 451.473 0.076 70 10 JCIE O=C([C@@H]1CCCCN1c1ccc(-n2cncn2)nn1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218646083 SPMJXKMGMMBVSA-KRWDZBQOSA-N 487.532 0.136 70 10 JCIE Cc1nc2n(c(=O)c1C)[C@H](CC(=O)N1CCN(c3cc(-n4cncn4)ncn3)CC1)CS2 218638727 SLYRSASNPUJAKW-OAHLLOKOSA-N 453.532 0.617 70 10 JCIE O=C1c2ccccc2C(=O)N1CCCCCCS(=O)(=O)NCC1CN(S(=O)(=O)F)C1 2364200282 QXGZZWQMFOEMHX-UHFFFAOYSA-N 461.537 0.909 70 10 JCIE Cn1c(=O)c2c(ncn2CC(=O)NCCn2nc(-c3ccccn3)c3c2CCCC3)n(C)c1=O 217494198 RGMRJTQKDOKBRZ-UHFFFAOYSA-N 462.514 0.387 70 10 JCIE COC(=O)[C@H]1C[C@@H](Oc2ccccc2F)CN1S(=O)(=O)c1ccc(S(N)(=O)=O)cc1 218007649 QUNFJDYYHLIICF-MLGOLLRUSA-N 458.489 0.857 70 10 JCIE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@@H]1CCN(S(=O)(=O)F)C1 2271517346 RTKMLUAQWJQOQQ-BDJLRTHQSA-N 451.473 0.219 70 10 JCIE CC(=O)OC[C@@H]1O[C@@H](OCCBr)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O 34527651 WAUIUUNDCFRMRS-UVPYHEFZSA-N 455.254 0.481 70 10 JCIE in-vitro O=C([C@H]1CCCCN1c1ccc(-n2cncn2)nn1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218646010 SPMJXKMGMMBVSA-QGZVFWFLSA-N 487.532 0.136 70 10 JCIE CS(=O)(=O)N1CCN(C(=O)NCCCN2C(=O)c3ccc(Br)cc3C2=O)CC1 217306758 KANRHKNWJIVTDH-UHFFFAOYSA-N 473.349 0.722 70 10 JCIE O=C(OC[C@H]1O[C@@H](n2cnc3c2ncn2ccnc32)[C@H](O)[C@@H]1O)c1ccc(S(=O)(=O)F)cc1 139867324 HXVFORXFFWQLLY-SCFUHWHPSA-N 477.430 0.213 70 10 JCIE O=C(C[C@@H]1CSc2nc3c(c(=O)n21)CCC3)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218631657 PUCUKZWLBGQVTK-CQSZACIVSA-N 465.543 0.488 70 10 JCIE O=C(c1ccc(S(=O)(=O)N2CCOCC2)cc1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218620847 NRHISDONEYPXCD-UHFFFAOYSA-N 484.542 0.041 70 10 JCIE O=C(C1CCN(c2ccc(-n3cccn3)nn2)CC1)N1CCN(c2cc(-n3cncn3)ncn2)CC1 218643005 KYQKFJCCSUOJAB-UHFFFAOYSA-N 486.544 0.598 70 10 JCIE CSCC[C@H]1C(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N1CCS(=O)(=O)F 883953681 GJJZEHCICKXJJJ-INIZCTEOSA-N 481.593 0.887 70 10 JCIE C[C@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)N[C@H]1CCN(S(=O)(=O)F)C1 2271517349 RTKMLUAQWJQOQQ-ZBEGNZNMSA-N 451.473 0.219 70 10 JCIE Cc1nc2n(c(=O)c1C)[C@@H](CC(=O)N1CCN(c3cc(-n4cncn4)ncn3)CC1)CS2 218638797 SLYRSASNPUJAKW-HNNXBMFYSA-N 453.532 0.617 70 10 JCIE Cn1cc(S(=O)(=O)F)c(NS(=O)(=O)C[C@@](C)(F)CN2C(=O)c3ccccc3C2=O)n1 2164486817 HYQWPCYCINBJEH-INIZCTEOSA-N 462.456 0.844 70 10 JCIE COCCCN1C(=O)c2ccc(NC(=O)N(CCN(C)C)[C@H]3CCS(=O)(=O)C3)cc2C1=O 217280908 PWCLPQMXKZPNPE-INIZCTEOSA-N 466.560 0.902 70 10 JCIE Cn1c(=O)c2c(ncn2CC(=O)NCCn2nc(-c3ccncc3)c3c2CCCC3)n(C)c1=O 217457089 QBEAQQKBTZFKHT-UHFFFAOYSA-N 462.514 0.387 70 10 JCIE C[C@@](F)(CN1C(=O)c2ccccc2C1=O)CS(=O)(=O)NCC1CN(S(=O)(=O)F)C1 2108227515 HYOMODSXDXTYAW-MRXNPFEDSA-N 451.473 0.076 70 10 JCIE