smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC(C)[C@@H](CP(O)(O)=C(Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NS(C)(=O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 169721620 SQBSWRYDWGZISH-SMXONETASA-N 825.922 3.888 70 1 KHIF CCCn1c(=O)c2nc([C@@H]3C[C@H]4CC[C@H]3C4)[nH]c2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O 253849683 CUPRZGLGSKHKRQ-XKGZKEIXSA-N 530.622 3.911 70 1 KHIF CN(C)c1ccc(/C=C/C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1 42784606 GJWDRNPPBDVMAH-KPKJPENVSA-N 525.593 3.949 70 1 KHIF COC(=O)c1cc(Br)c2[nH]c(Cc3cc(OC)c(OC)c(S(=O)(=O)Cl)c3)nc2c1 586924365 CTMLHRGPEYCOGS-UHFFFAOYSA-N 503.758 3.648 70 1 KHIF CCOC(=O)c1cc(S(=O)(=O)Cl)c(F)cc1C#CCNC(=O)Cc1ccc(Cl)cc1Cl 587893472 VFYVOAMIDDLGFT-UHFFFAOYSA-N 506.766 3.947 70 1 KHIF CC1(C)N=C(N)N=C(N)N1c1ccc(OCCCCCOc2ccc(S(=O)(=O)F)cc2)c(Cl)c1 44280749 HGDFHYACRYJXPN-UHFFFAOYSA-N 512.007 3.812 70 1 KHIF CS(=O)(=O)NC(=O)c1cc(I)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 217384734 ISLFAKDPNJNAHW-UHFFFAOYSA-N 507.365 3.715 70 1 KHIF CCOC(=O)c1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(OC)c(S(=O)(=O)Cl)c1 587896265 NYQDFBPJAURMEO-UHFFFAOYSA-N 518.802 3.817 70 1 KHIF O=C(c1cc2cc(OCCCN3CCOCC3)ccc2[nH]1)N1C[C@@H](CCl)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCOP(=O)(O)O)ccc21 163643338 HLAQWKHQSUTGRS-OAQYLSRUSA-N 752.139 3.701 70 1 KHIF COc1cc2c3c(c1)O[C@](COS(=O)(=O)C(F)(F)F)(c1ccc(Br)cc1)[C@@H](C2)C3=O 587424530 ZNFXZJVZRZYBOG-KBXCAEBGSA-N 507.280 3.967 70 1 KHIF Cc1ccccc1[C@H](Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)F)cc1 43300548 ZKQIMZLNOXBJLE-QHCPKHFHSA-N 536.633 3.804 70 1 KHIF O=C(c1ccc(NS(=O)(=O)c2cccc3nccnc23)cc1)N1CCC(O)(CCCC(F)F)CC1 217626276 ODTDNEWUDZCODG-UHFFFAOYSA-N 504.559 3.833 70 1 KHIF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccnc2F)CC1 217621620 OKALSSHDQMUFEK-UHFFFAOYSA-N 520.586 3.780 70 1 KHIF CC1(C)N=C(N)N=C(N)N1c1ccc([C@H](CC(=O)Nc2ccc(S(=O)(=O)F)cc2)c2ccccc2)cc1 43307509 NAYZKURXZCWPRI-JOCHJYFZSA-N 522.606 3.691 70 1 KHIF Cc1cccc([C@H](Cc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)C(=O)Nc2ccc(S(=O)(=O)F)cc2)c1 43307493 GRSGPYOXHOWBAB-QHCPKHFHSA-N 536.633 3.804 70 1 KHIF COc1ccccc1Cc1nc(-c2ccccc2)nn([C@@H]2O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)c1=S 160427619 FGNLENOTGHPLKF-JQWBDLNTSA-N 639.683 3.530 70 1 KHIF O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(C2CCC(O)CC2)CC1 217763009 WSECNRLJYDLVDA-UHFFFAOYSA-N 515.657 3.615 70 1 KHIF Cc1cccc([C@@H](Cc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)C(=O)Nc2ccc(S(=O)(=O)F)cc2)c1 43307491 GRSGPYOXHOWBAB-HSZRJFAPSA-N 536.633 3.804 70 1 KHIF CC1(C)N=C(N)N=C(N)N1c1ccc([C@@H](CC(=O)Nc2ccc(S(=O)(=O)F)cc2)c2ccccc2)cc1 43307507 NAYZKURXZCWPRI-QFIPXVFZSA-N 522.606 3.691 70 1 KHIF O=S(=O)(Cl)c1cc(Br)c(Cl)c(-c2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)c1 586926598 NFRCNSUFPYCPSD-UHFFFAOYSA-N 555.259 3.594 70 1 KHIF CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2F)CC1 217753285 XNZUUUCNEFEHLI-UHFFFAOYSA-N 522.549 3.972 70 1 KHIF CC(F)(F)CCC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4nccnc34)cc2)CC1 217614746 JSXNZAKZVMYQRV-UHFFFAOYSA-N 504.559 3.833 70 1 KHIF CC(C)[C@]1(c2ccc(S(=O)(=O)Cl)cc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963701642 HUEOMIPAQVXUHK-VBOOUTDYSA-N 557.068 3.627 70 1 KHIF COc1ccc(/C=C/C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1 42784626 YTBUMNNIZGPKLZ-IZZDOVSWSA-N 512.550 3.892 70 1 KHIF CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)c(OCCCCCOc2ccc(S(=O)(=O)F)cc2)c1 44247325 YFMBSKDSAUSPKA-UHFFFAOYSA-N 512.007 3.812 70 1 KHIF COc1c(S(=O)(=O)Cl)cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(C)c1[N+](=O)[O-] 587896077 KVPLHXOEIYJUKT-UHFFFAOYSA-N 505.763 3.857 70 1 KHIF CC[C@]12c3[nH]c4ccc(Cl)cc4c3CCN1C(=O)[C@@H](CC(=O)NCCCn1ccnc1)C[C@@H]2C(=O)N1CCN(C(=O)c2ccco2)CC1 159943130 KGWRZEQCLMNZEY-JOMWIRRTSA-N 674.202 3.818 70 3 KHIF COc1cc(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)c(S(=O)(=O)Cl)cc1S(=O)(=O)Cl 587896984 YMQBKHGWGUJPHW-UHFFFAOYSA-N 545.249 3.567 70 1 KHIF CS(=O)(=O)c1ccccc1C1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4cccnc34)cc2)CC1 217624824 IQVVGQSCXCXBTM-UHFFFAOYSA-N 565.673 3.563 70 1 KHIF CC1(C)N=C(N)N=C(N)N1c1ccc(C[C@H](CCc2ccccc2)C(=O)Nc2ccc(S(=O)(=O)F)cc2)cc1 43307543 BMVGZONOZDMFBR-NRFANRHFSA-N 550.660 3.961 70 1 KHIF COc1c(C#CCNC(=O)Cc2ccc(Cl)cc2Cl)cc(S(=O)(=O)Cl)c(OC)c1S(=O)(=O)Cl 587896528 RIUYQPDZFWJFJS-UHFFFAOYSA-N 575.275 3.576 70 1 KHIF CN(C)S(=O)(=O)c1cccc2nc(-c3cc(S(=O)(=O)Cl)cc(Br)c3Cl)[nH]c12 586926032 FGNHRXDZVWLRPF-UHFFFAOYSA-N 513.222 3.824 70 1 KHIF CC(C)[C@@]1(c2ccc(S(=O)(=O)Cl)cc2)c2cc(O)ccc2C[C@@H](C(=O)O)N1C(=O)[C@@H](N)Cc1ccccc1 963701630 HUEOMIPAQVXUHK-PNIUZAESSA-N 557.068 3.627 70 1 KHIF O=C1c2c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc2O[C@@](C=P(c2ccccc2)(c2ccccc2)c2ccccc2)(CCl)[C@H]1[C@@H](c1ccc(O)cc1)O3 587313196 AIVDBNMTAZWGMO-VGXWOPAPSA-N 769.183 3.670 70 1 KHIF CC[C@H](C)[C@H]1C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H]([C@H](C)CC)C(=O)O[C@H](C(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H](C(C)C)C(=O)N1C 160896496 OWUREPXBPJFMOK-NBRQCGQISA-N 667.885 3.933 70 1 KHIF CC(C)CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cc(F)cc4sc(N)nc34)cc2)CC1 217616931 NZDJEHBMAZGNLX-UHFFFAOYSA-N 506.625 3.832 70 1 KHIF CC(=O)N1CCC(N2CCC(c3ccc4c(c3)/C(=C/c3[nH]c(C)c(C(=O)N5CCN(C)CC5)c3C)C(=O)N4)CC2)CC1 218175011 FFAMPRWCQVWOFX-RRAHZORUSA-N 572.754 3.702 70 1 KHIF Nc1nc2c(S(=O)(=O)Nc3ccc(C(=O)N4CCC(O)(CCC(F)(F)F)CC4)cc3)cccc2s1 217717303 KPQILHZERKYMRD-UHFFFAOYSA-N 528.578 3.989 70 1 KHIF CC(C)(NC(=O)CCc1ccc(OS(=O)(=O)C(F)(F)F)c(P(=O)(O)O)c1)c1ccc(OCC2CCCCC2)c(C(N)=O)c1 49807326 JQWVPRKRCCMINA-UHFFFAOYSA-N 650.609 3.760 70 1 KHIF O=C(CN1C(C(=O)c2ccccc2)=C(OS(=O)(=O)C(F)(F)F)c2ccccc2S1(=O)=O)c1ccccc1 101322105 HQPFUMPHLFDVHE-UHFFFAOYSA-N 551.520 3.992 70 1 KHIF CCCn1c(=O)c2[nH]c([C@H]3C[C@H]4CC[C@H]3C4)nc2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O 135701825 CUPRZGLGSKHKRQ-QRFRQXIXSA-N 530.622 3.911 70 1 KHIF COc1cc(Cc2nc3c(I)cnc(Cl)c3[nH]2)cc(S(=O)(=O)Cl)c1OC 586925854 WYJLEDKDPYNEHX-UHFFFAOYSA-N 528.155 3.751 70 1 KHIF CC(C)C[C@@H](CS(=O)(=O)F)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 95572913 NIICMHJICALTSV-VABKMULXSA-N 543.702 3.689 70 1 KHIF COc1ccccc1[C@@H](Cc1ccc(N2C(N)=NC(N)=NC2(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)F)cc1 43307384 NEROVILGNUVAAL-JOCHJYFZSA-N 552.632 3.504 70 1 KHIF COc1cccc([C@@H](Cc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)C(=O)Nc2ccc(S(=O)(=O)F)cc2)c1 43300600 XATBCJYYWCCTQR-HSZRJFAPSA-N 552.632 3.504 70 1 KHIF COc1cc2c(c(OC)c1OC)-c1c(OS(=O)(=O)C(F)(F)F)c(OC)cc3cc[n+](S(=O)(=O)C(F)(F)F)c(c13)[CH-]C2 84651952 MZHNXKCJJUZIHO-UHFFFAOYSA-N 631.525 3.863 70 1 KHIF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1ccc(C(=O)COS(=O)(=O)C(F)(F)F)cc1 587891584 BCHOJOGHPYLKIL-UHFFFAOYSA-N 508.301 3.753 70 1 KHIF CC(C)[C@H](CP(O)(O)=C(Cc1ccccc1)NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NS(C)(=O)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O 169721621 SQBSWRYDWGZISH-SYRLMZQMSA-N 825.922 3.888 70 1 KHIF COC(=O)C([C@@]1(C2CCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)=P(c1ccccc1)(c1ccccc1)c1ccccc1 587322998 YFRDDFAIISRZTR-LEJSNCDYSA-N 832.839 3.774 70 1 KHIF COc1ccccc1NS(=O)(=O)c1ccc2nc(Cc3cc(OC)c(OC)c(S(=O)(=O)Cl)c3)[nH]c2c1 586925131 MFCAQJKWXAWPDG-UHFFFAOYSA-N 552.030 3.908 70 1 KHIF O=C(Cc1ccc(Cl)cc1Cl)NCC#Cc1cnc(OS(=O)(=O)C(F)(F)F)c(I)c1 587895658 VGOLZZMAUABUJD-UHFFFAOYSA-N 593.148 3.932 70 1 KHIF O=C(c1ccc(NS(=O)(=O)c2cccc3scnc23)cc1)N1CCC(O)(c2ccns2)CC1 217725181 XUXIVODQRJIQOC-UHFFFAOYSA-N 500.627 3.677 70 1 KHIF COC(=O)C1=C(C)N(NC(=O)OC(C)(C)C)C(=O)C1=P(c1ccccc1)(c1ccccc1)c1ccccc1 73372951 HFQUFWALLLSPLB-UHFFFAOYSA-N 530.561 3.882 70 1 KHIF CCCn1c(=O)c2nc([C@@H]3C[C@@H]4CC[C@@H]3C4)[nH]c2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O 100927787 CUPRZGLGSKHKRQ-YVWKXTFCSA-N 530.622 3.911 70 1 KHIF 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 100056921 HBSJRDYIAMPUCU-CQAGSAPUSA-N 594.516 3.886 70 1 KHIF Cc1n[nH]c(C)c1CC1(O)CCN(C(=O)c2ccc(NS(=O)(=O)c3cccc4scnc34)cc2)CC1 217796032 KMTKZMAZTXMVIY-UHFFFAOYSA-N 525.656 3.647 70 1 KHIF O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCC(O)(Cc2cccnc2)CC1 217633197 SWCGPGRSTYISQV-UHFFFAOYSA-N 502.596 3.640 70 1 KHIF COC(=O)C([C@]1(C2CCC2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)=P(c1ccccc1)(c1ccccc1)c1ccccc1 587323004 YFRDDFAIISRZTR-ZWTSIMIASA-N 832.839 3.774 70 1 KHIF CC(C)C[C@H]1NC(=O)CC[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)OCc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)NC1=O 160913538 PZWXDQGRHBKQCT-FJHOXWKRSA-N 804.945 3.568 70 1 KHIF CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O 36123974 JDDRQMHCGUXFQL-UHFFFAOYSA-N 504.584 3.665 70 1 KHIF Cn1c(=O)ccc2cc(/C=C/C(=O)NCCCCN3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)ccc21 43683453 BNBJYVKSFPTBHW-BJMVGYQFSA-N 563.598 3.735 70 1 KHIF CCCn1c(=O)c2[nH]c([C@@H]3C[C@H]4CC[C@@H]3C4)nc2n(CCCCC(=O)c2ccc(S(=O)(=O)F)cc2)c1=O 36123966 CUPRZGLGSKHKRQ-ILZDJORESA-N 530.622 3.911 70 1 KHIF O=C(c1cc2cc(OCCCN3CCOCC3)ccc2[nH]1)N1C[C@H](CCl)c2c1cc([N+](=O)[O-])c1cc(S(=O)(=O)NCCOP(=O)(O)O)ccc21 163643235 HLAQWKHQSUTGRS-NRFANRHFSA-N 752.139 3.701 70 1 KHIF C[C@@H]1Cc2c(Cl)cc(C(=O)N3[C@H](C(=O)O)Cc4ccccc4[C@@H]3c3ccccc3OS(=O)(=O)F)c(O)c2C(=O)O1 962977663 ZXQKQZWPPCKBNY-MCYRLUQKSA-N 589.981 3.981 70 1 KHIF Cc1cc(C2(O)CCN(C(=O)c3ccc(NS(=O)(=O)c4cccc5scnc45)cc3)CC2)sn1 217795841 OIJWXONMPXQNPH-UHFFFAOYSA-N 514.654 3.986 70 1 KHIF Cc1ccc([C@H](Cc2ccc(N3C(N)=NC(N)=NC3(C)C)cc2)C(=O)Nc2ccc(S(=O)(=O)F)cc2)cc1 43307553 LZDBUFATYNEMLR-QHCPKHFHSA-N 536.633 3.804 70 1 KHIF O=C(NS(=O)(=O)N1CCC(O)CC1)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F 217397892 MJVZIDKMBPUABA-UHFFFAOYSA-N 506.640 3.730 70 1 KHIF Cc1[nH]c(/C=C2\C(=O)Nc3ccc(-c4cnn(-c5ccccn5)c4)cc32)c(C)c1C(=O)N1CCN(C)CC1 218150275 KDAYSUGGPVINDV-HAHDFKILSA-N 507.598 3.760 70 1 KHIF O=C(NCCOP(=O)(O)O)c1ccc2c3c(cc([N+](=O)[O-])c2c1)N(C(=O)/C=C/c1ccc(OCCN2CCOCC2)cc1)C[C@H]3CCl 68201975 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CCC([C@@H]1Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc3c2C(=O)[C@H]1[C@@H](c1ccc(O)cc1)O3)=P(c1ccccc1)(c1ccccc1)c1ccccc1 587323415 ZQIAGAYMBNKZEQ-VXKZDNQCSA-N 748.765 3.841 70 1 KHIF 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 100056922 HBSJRDYIAMPUCU-ZUVQJFRASA-N 594.516 3.886 70 1 KHIF COc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](C(=O)N3CC[C@]4(C)c5cccc(O)c5C[C@@H]3C4(C)C)C2)cc1 218783787 ALSNAABULKQLKA-JXSVXGJMSA-N 512.672 3.989 70 1 KHIF COc1cc(Cc2nc3ccc(S(=O)(=O)Nc4c(C)n(C)n(-c5ccccc5)c4=O)cc3[nH]2)cc(S(=O)(=O)Cl)c1OC 586925431 PHLWDZQGTUXWLP-UHFFFAOYSA-N 632.120 3.697 70 1 KHIF CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(N)cc1)CS(=O)(=O)F 1857751297 SDYRMNFDVCHDHT-FWEHEUNISA-N 631.775 3.579 70 1 KHIF O=S(=O)(O[C@@H]1CO[C@@H](c2ccccc2)O[C@H]1[C@@H]1O[C@H](c2ccccc2)OC[C@H]1OS(=O)(=O)C(F)(F)F)C(F)(F)F 2178319914 KIUDYQXVULLTKX-BZIXAJQCSA-N 622.514 3.684 70 1 KHIF 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