diff --git "a/data/jak2_test.json" "b/data/jak2_test.json"
new file mode 100644--- /dev/null
+++ "b/data/jak2_test.json"
@@ -0,0 +1 @@
+{"board": "JAK2", "n": 1288, "compounds": [{"compound_id": "LB-9613FA45133D", "smiles": "O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4cccc(F)c4)c3n2)cn1)NO"}, {"compound_id": "LB-29D27B237609", "smiles": "CS(=O)(=O)c1ccc(-n2ccc3cnc(Nc4cnn(CCCCCC(=O)NO)c4)nc32)cc1"}, {"compound_id": "LB-958F4F322035", "smiles": "O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4F)c3n2)cn1)NO"}, {"compound_id": "LB-E4CCAF6F7E91", "smiles": "CS(=O)(=O)c1ccc(-n2ccc3cnc(Nc4cnn(CCCCCCC(=O)NO)c4)nc32)cc1"}, {"compound_id": "LB-798358BFD0BE", "smiles": "O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4cccc(F)c4)c3n2)cn1)NO"}, {"compound_id": "LB-F8AC5EBA729C", "smiles": "O=C(CCCCCCn1cc(Nc2ncc3ccn(-c4ccccc4)c3n2)cn1)NO"}, {"compound_id": "LB-02D80087084C", "smiles": "O=C(CCCCCn1cc(Nc2ncc3ccn(-c4ccc(Br)cc4)c3n2)cn1)NO"}, {"compound_id": "LB-D192A9F0ACDF", "smiles": "O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4cccc(Cl)c4)c3n2)cn1)NO"}, {"compound_id": "LB-59886C520804", "smiles": "O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4ccccc4Cl)c3n2)cn1)NO"}, {"compound_id": "LB-29F44C8BD86D", "smiles": 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"CCc1ccccc1Nc1nc(Nc2cnn(CC)c2)ncc1C(N)=O"}, {"compound_id": "LB-1087DBF5D545", "smiles": "CCCn1cc(Nc2ncc(C(N)=O)c(Nc3ccccc3CC)n2)cn1"}, {"compound_id": "LB-9D8645FE1F43", "smiles": "CCc1ccccc1Nc1nc(Nc2cnn(C(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-75BCEF78EA0D", "smiles": "CCc1ccccc1Nc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-EB4FA05D39C1", "smiles": "CCc1ccccc1Nc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(N)=O"}, {"compound_id": "LB-DC1B9428DC4D", "smiles": "COc1ccccc1Nc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-5F71E4363282", "smiles": "CC(C)(C)n1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3F)n2)cn1"}, {"compound_id": "LB-F1842462A0D5", "smiles": "CCn1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1"}, {"compound_id": "LB-5E9BDEB5FACF", "smiles": "CCCn1cc(Nc2ncc(C(N)=O)c(Nc3c(C)cccc3Cl)n2)cn1"}, {"compound_id": "LB-6163049D25CF", "smiles": "CC(C)n1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1"}, {"compound_id": "LB-03D12733EFA6", "smiles": "NC(=O)c1cnc(Nc2cnn(C3CC3)c2)nc1Nc1c(F)cccc1Cl"}, {"compound_id": "LB-9E9D82DBCA16", "smiles": "CC(C)(C)n1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3Cl)n2)cn1"}, {"compound_id": "LB-A1D955A17DBD", "smiles": "NC(=O)c1cnc(Nc2cnn(C3CCC3)c2)nc1Nc1c(F)cccc1Cl"}, {"compound_id": "LB-8BA42F817FA5", "smiles": "NC(=O)c1cnc(Nc2cnn(C3CCCC3)c2)nc1Nc1c(F)cccc1Cl"}, {"compound_id": "LB-A1D1E36915F8", "smiles": "NC(=O)c1cnc(Nc2cnn(C3CCCCC3)c2)nc1Nc1c(F)cccc1Cl"}, {"compound_id": "LB-D40B83AC34A3", "smiles": "NC(=O)c1cnc(Nc2cnn(C3CCOCC3)c2)nc1Nc1c(F)cccc1Cl"}, {"compound_id": "LB-3A3CE9DB3BF6", "smiles": "CC(C)(C)n1cc(Nc2ncc(C(N)=O)c(Nc3c(F)cccc3C(F)(F)F)n2)cn1"}, {"compound_id": "LB-DAA9876E9F3A", "smiles": "CCc1cccc(F)c1Nc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-9704E5D360A1", "smiles": "COc1cccc(F)c1Nc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-1112A2507185", "smiles": "Cc1cccc(C)c1Nc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-A8E660F1701E", "smiles": "Cc1cccc(C)c1Nc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(N)=O"}, {"compound_id": "LB-9EE1C7998B22", "smiles": "Cc1n[nH]c(C)c1Nc1nc(Nc2cnn(C)c2)ncc1C(N)=O"}, {"compound_id": "LB-3AE868965993", "smiles": "C=Cc1ccccc1Nc1nc(Nc2cnn(C)c2)ncc1C(N)=O"}, {"compound_id": "LB-322449D3D18C", "smiles": "C/C=C/c1ccccc1Nc1nc(Nc2cnn(C)c2)ncc1C(N)=O"}, {"compound_id": "LB-660CA186A157", "smiles": "C=CCCNc1nc(Cc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-E22F2AE3E2EC", "smiles": "C=C(C)CNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-C0A4C0161096", "smiles": "CC(C)=CCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-AA9C289B8179", "smiles": "C=CCCCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-CC966F777E0B", "smiles": "C=C(C)CNc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(N)=O"}, {"compound_id": "LB-22A4D26B0E62", "smiles": "CC(C)=CCNc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(N)=O"}, {"compound_id": "LB-5EA7F6C2A87E", "smiles": "C=CCCNc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(N)=O"}, {"compound_id": "LB-3791A583AADD", "smiles": "C=CCCCNc1nc(Nc2cnn(C3CCOCC3)c2)ncc1C(N)=O"}, {"compound_id": "LB-0371CF036826", "smiles": "CC(C)(C)n1cc(Nc2ncc(C(N)=O)c(NCC3CC=CC3)n2)cn1"}, {"compound_id": "LB-2730E78E757B", "smiles": "C=CCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-807F300F57D3", "smiles": "CC/C=C\\CNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-2C7D72E64E72", "smiles": "C/C=C/CCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-B7DE2829BABA", "smiles": "C=C(C)CCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-633DF120EAD9", "smiles": "C=C(C)CCCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-0C6E4ABB76DC", "smiles": "CC(C)=CCCCNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-261891089834", "smiles": "CC(C)C/C=C/CNc1nc(Nc2cnn(C(C)(C)C)c2)ncc1C(N)=O"}, {"compound_id": "LB-30FE41D3FDAE", "smiles": "CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c[nH]c4ncccc34)cn2)C1"}, {"compound_id": "LB-A39C5BC43444", "smiles": "N#CCC1(n2cc(-c3c[nH]c4ncccc34)cn2)CCS(=O)(=O)CC1"}, {"compound_id": "LB-BFEA7A57ADBA", "smiles": "N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CCS(=O)(=O)CC1"}, {"compound_id": "LB-7F373851062C", "smiles": "CS(=O)(=O)N1CCC(CC#N)(n2cc(-c3c[nH]c4ncccc34)cn2)CC1"}, {"compound_id": "LB-5A7648E3C0A2", "smiles": "CS(=O)(=O)N1CC(CC(=O)NCC(F)(F)F)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1"}, {"compound_id": "LB-A896CB2727C1", "smiles": "CS(=O)(=O)N1CC(CC(N)=O)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1"}, {"compound_id": "LB-F4DEB783DADE", "smiles": "CS(=O)(=O)N1CC(CC(=O)NCC(F)(F)F)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1"}, {"compound_id": "LB-D1E249C96BF1", "smiles": "CC(C)(CC(=O)NCC(F)(F)F)n1cc(-c2c[nH]c3ncccc23)cn1"}, {"compound_id": "LB-3D2BD5E143D4", "smiles": "CC(C)(CC(=O)NCC(F)(F)F)n1cc(-c2ncnc3[nH]ccc23)cn1"}, {"compound_id": "LB-EF27A48B3EAB", "smiles": "O=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)CCN(S(=O)(=O)C2CC2)CC1"}, {"compound_id": "LB-FB2865DA0E60", "smiles": "O=C(NCC(F)(F)F)C1(Nc2nc(-c3c[nH]c4ncccc34)ncc2F)CCS(=O)(=O)CC1"}, {"compound_id": "LB-7566C75F4791", "smiles": "CCS(=O)(=O)N1CC(C#N)(Nc2ccnc(-c3c[nH]c4ncccc34)n2)C1"}, {"compound_id": "LB-30128D1C4CDD", "smiles": "N#CCC(=O)N1CCC[C@@H](Nc2c(-c3cscn3)cnc3[nH]ccc23)C1"}, {"compound_id": "LB-34F79EB3C7DF", "smiles": "N#CCC(=O)N1CCC[C@@H](Nc2c(-c3ccn(C(F)F)n3)cnc3[nH]ccc23)C1"}, {"compound_id": "LB-B79AF125A203", "smiles": "Cc1ncc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)s1"}, {"compound_id": "LB-B431F1BC492A", "smiles": "Cc1noc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n1"}, {"compound_id": "LB-05357B1B230E", "smiles": "N#CCC(=O)N1CCC[C@@H](Nc2c(-c3nnco3)cnc3[nH]ccc23)C1"}, {"compound_id": "LB-D5E92D8ADB5A", "smiles": "N#CCC(=O)N1CCC[C@@H](Nc2c(-c3nncs3)cnc3[nH]ccc23)C1"}, {"compound_id": "LB-9EAC59D03E7B", "smiles": "C[C@@H]1C[C@H](Nc2c(-c3ncco3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1"}, {"compound_id": "LB-8A7917B81539", "smiles": "N#CCC(=O)N1CCC[C@@H](Nc2c(-c3nnc[nH]3)cnc3[nH]ccc23)C1"}, {"compound_id": "LB-6DBC9BC70B0E", "smiles": "O[C@H]1CC[C@@H](Nc2c(-c3ccccn3)cnc3[nH]ccc23)C1"}, {"compound_id": "LB-49520EE40896", "smiles": "O[C@H]1CC[C@@H](Nc2c(-c3ncco3)cnc3[nH]ccc23)C1"}, {"compound_id": "LB-1C35155C31DE", "smiles": "N#CCC(=O)N1CCC[C@@H](Nc2c(-c3nc(C(N)=O)co3)cnc3[nH]ccc23)C1"}, {"compound_id": "LB-F37BED66F488", "smiles": "Cc1ccnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)c1"}, {"compound_id": "LB-DBBDEA6692BE", "smiles": "N#CCC(=O)N1CCC[C@@H](Nc2c(-c3cncs3)cnc3[nH]ccc23)C1"}, {"compound_id": "LB-3E2E14C0B449", "smiles": "N#CCC(=O)N1CCC[C@@H](Nc2c(-c3ccn[nH]3)cnc3[nH]ccc23)C1"}, {"compound_id": "LB-2FF044CB0DB7", "smiles": "Cc1nc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)no1"}, {"compound_id": "LB-82B6D02D414E", "smiles": "Cc1cccc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n1"}, {"compound_id": "LB-4CD1105CF020", "smiles": "N#CCC(=O)N1CCC[C@@H](Nc2c(-c3ccccn3)cnc3[nH]ccc23)C1"}, {"compound_id": "LB-EF9CE6999942", "smiles": "Cc1ccc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)nc1"}, {"compound_id": "LB-E942E8DE3BFF", "smiles": 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{"compound_id": "LB-EE82213AF48F", "smiles": "Cc1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(CCC#N)C2)o1"}, {"compound_id": "LB-710BDA4A00B7", "smiles": "N#CCC(=O)N1CCC[C@@H](Nc2c(-c3ncon3)cnc3[nH]ccc23)C1"}, {"compound_id": "LB-31E82046FAE0", "smiles": "COc1nccc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n1"}, {"compound_id": "LB-0AB9F580A9A0", "smiles": "N#CCC(=O)N1CCC[C@@H](Nc2c(-c3cccc(N)n3)cnc3[nH]ccc23)C1"}, {"compound_id": "LB-C40AF5245078", "smiles": "CS(=O)(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(CCC#N)C2)s1"}, {"compound_id": "LB-FBFEB42DF367", "smiles": "CS(=O)(=O)c1cnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)o1"}, {"compound_id": "LB-75BC1792F8E2", "smiles": "CSc1nccc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)n1"}, {"compound_id": "LB-064B4D9FA1D1", "smiles": "CN(C(=O)CC#N)C1CCN(c2nccc(-c3cnc4[nH]ccc4c3N[C@@H]3CCCN(C(=O)CC#N)C3)n2)C1"}, {"compound_id": "LB-4A8E087243C5", "smiles": "CN(C)S(=O)(=O)Nc1ccnc(-c2cnc3[nH]ccc3c2N[C@@H]2CCCN(C(=O)CC#N)C2)c1"}, {"compound_id": 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"CN1C(=O)N(c2ccc(C(=O)O)cc2)Cc2c1cnc1[nH]c(-c3ccc(CN4CCC(S(C)(=O)=O)CC4)cc3)c(-c3ccc(C4(N)CC4)cc3)c21"}, {"compound_id": "LB-346528A8AAE3", "smiles": "CN1C(=O)N(c2ccc(C(=O)O)cc2)Cc2c1cnc1[nH]c(-c3ccc(CN4CCC(S(C)(=O)=O)CC4)cc3)c(-c3ccn(C)c3)c21"}, {"compound_id": "LB-41617CAD6B66", "smiles": "CN1C(=O)N(c2ccc(C(=O)O)cc2)Cc2c1cnc1[nH]c(-c3ccc(CN4CCC(S(C)(=O)=O)CC4)cc3)c(I)c21"}, {"compound_id": "LB-5BCC1E3982BC", "smiles": "NC(=O)c1nc(-c2c(F)cccc2F)oc1Nc1ccc(C(=O)NC2CCNC2)cc1"}, {"compound_id": "LB-98A747D611B3", "smiles": "COc1c(Nc2cc(NC(=O)C3CC3)nc3cc[nH]c(=O)c23)cccc1-c1cn[nH]c1"}, {"compound_id": "LB-3FA1E7B3FD04", "smiles": "COc1c(Nc2cc(NC(=O)C3CC3)nc3cc[nH]c(=O)c23)cccc1-c1cnn(C2CCCC2)c1"}, {"compound_id": "LB-27283B2D6530", "smiles": "COc1c(Nc2cc(NC(=O)C3CC3)nc3cc[nH]c(=O)c23)cccc1N1CCN(S(=O)(=O)C2CC2)CC1"}, {"compound_id": "LB-28F448FE8E45", "smiles": "O=C(Nc1cc(Nc2cccc(-c3cnn(C4CCOCC4)c3)c2)c2c(=O)[nH]ccc2n1)C1CC1"}, {"compound_id": "LB-411BF8961FE5", "smiles": "COc1cc(-c2cnn(C3CCOCC3)c2)ccc1Nc1cc(NC(=O)C2CC2)nc2cc[nH]c(=O)c12"}, {"compound_id": "LB-86E2253D0EFB", "smiles": "COc1c(Nc2cc(NC(=O)C3CC3)nc3cc[nH]c(=O)c23)cccc1-c1cnn(C(C)C(N)=O)c1"}, {"compound_id": "LB-D5DEACAA8F7A", "smiles": "CCn1ccc2cccc(Nc3cc(NC(=O)C4CC4)nc4cc[nH]c(=O)c34)c21"}, {"compound_id": "LB-D05D99E4F721", "smiles": "COc1c(Nc2cc(NC(=O)C3CC3)nc3ccn(C)c(=O)c23)cccc1-c1cnc(C2CCOCC2)s1"}, {"compound_id": "LB-3387FBA22C0B", "smiles": "COc1c(Nc2cc(NC(=O)C3CC3)nc3cc[nH]c(=O)c23)cccc1C(=O)NCC1CCOCC1"}, {"compound_id": "LB-AE261095879F", "smiles": "CSc1c(Nc2cc(NC(=O)C3CC3)nc3cc[nH]c(=O)c23)cccc1-c1cnn(C2CCOCC2)c1"}, {"compound_id": "LB-66CE9E6541FF", "smiles": "CS(=O)(=O)c1c(Nc2cc(NC(=O)C3CC3)nc3cc[nH]c(=O)c23)cccc1-c1cnn(C2CCOCC2)c1"}, {"compound_id": "LB-C017900A3853", "smiles": "COc1c(Nc2cc(NC(=O)C3CC3)nc3cc[nH]c(=O)c23)cccc1C(F)(F)F"}, {"compound_id": "LB-35149D95987A", "smiles": "COc1cccc(Nc2cc(NC(=O)C3CC3)nc3cc[nH]c(=O)c23)c1OC"}, {"compound_id": "LB-E5C811CAE3E9", "smiles": "O=C(Nc1cc(Nc2cccc(Cl)c2-c2cn[nH]c2)c2c(=O)[nH]ccc2n1)C1CC1"}, {"compound_id": "LB-D3B644E1AD90", "smiles": "Cc1[nH]ncc1-c1c(Cl)cccc1Nc1cc(NC(=O)C2CC2)nc2cc[nH]c(=O)c12"}, {"compound_id": "LB-A6A6CB2B8B3E", "smiles": "O=C(Nc1cc(Nc2cccc(C(F)(F)F)c2-c2cn[nH]c2)c2c(=O)[nH]ccc2n1)C1CC1"}, {"compound_id": "LB-2A73422C0B6B", "smiles": "Cc1[nH]ncc1-c1c(Nc2cc(NC(=O)C3CC3)nc3cc[nH]c(=O)c23)cccc1C(F)(F)F"}, {"compound_id": "LB-920D9692CB6A", "smiles": "O=C(Nc1cc(Nc2ccccc2OC(F)F)c2c(=O)[nH]ccc2n1)C1CC1"}, {"compound_id": "LB-EA4142BF9404", "smiles": "COc1ccccc1Nc1cc(NC(=O)C2CC2)nc2cc[nH]c(=O)c12"}, {"compound_id": "LB-125444B3508B", "smiles": "O=C(Nc1cc(Nc2ccccc2CO)c2c(=O)[nH]ccc2n1)C1CC1"}, {"compound_id": "LB-C3015527C6BA", "smiles": "O=C(Nc1cc(Nc2ccccc2OC2CC2)c2c(=O)[nH]ccc2n1)C1CC1"}, {"compound_id": "LB-A4BBD908BABB", "smiles": "CS(=O)(=O)Nc1ccc(-c2ccnc(Nc3ccc(N4CCN(CC(=O)Nc5ccc(/C=C/C(=O)NO)cc5)CC4)cc3)n2)cc1"}, {"compound_id": "LB-C04DD12FA9EE", "smiles": 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"CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)NC)n1"}, {"compound_id": "LB-F82A6EF2D2FE", "smiles": "CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)NCCO)n1"}, {"compound_id": "LB-373B45C2DDA8", "smiles": "CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)N2CC(O)C2)n1"}, {"compound_id": "LB-077B5F18C98E", "smiles": "CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(Nc2cnn(CC#N)c2)n1"}, {"compound_id": "LB-AF3F9FA175C9", "smiles": "CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2)n1"}, {"compound_id": "LB-300F94D1ECA4", "smiles": "CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2(F)F)n1"}, {"compound_id": "LB-FCBF407A89A2", "smiles": "CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2F)n1"}, {"compound_id": "LB-6C267FB3EA76", "smiles": "CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1"}, {"compound_id": "LB-20877C6444F8", "smiles": "CCc1cc(C#N)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@@H]2C[C@@H]2F)n1"}, {"compound_id": "LB-E764A6E72270", "smiles": "CCc1cc(C#N)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1"}, {"compound_id": "LB-E96AE56D9874", "smiles": "CCc1cc(S(C)(=O)=O)cc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1"}, {"compound_id": "LB-B7258C021D5E", "smiles": "CCc1cc(C(N)=O)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1"}, {"compound_id": "LB-D5C4B3AC2812", "smiles": "CCc1ccc(C#N)cc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1"}, {"compound_id": "LB-E1082966B5A3", "smiles": "CCc1ccc(C(N)=O)cc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1"}, {"compound_id": "LB-9B1D349F2B84", "smiles": "CCc1ccc(OC)cc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1"}, {"compound_id": "LB-1DD5C0C9A85A", "smiles": "CCc1cc(C#N)nc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1"}, {"compound_id": "LB-E2C2120853A5", "smiles": "CCc1cc(C#N)ncc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1"}, {"compound_id": "LB-689149C84E8D", "smiles": "CCc1ccnc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1"}, {"compound_id": "LB-9CA4795418D8", "smiles": "Cc1cc(C#N)nc(F)c1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1"}, {"compound_id": "LB-5D0DFC6F65CB", "smiles": "Cc1cc(C#N)ncc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1"}, {"compound_id": "LB-986601FA2A6A", "smiles": "CCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)C2CC2)n1"}, {"compound_id": "LB-56C0CEF88F60", "smiles": "CCc1cc(C2=CCN(S(C)(=O)=O)CC2)ccc1N(C)c1cc2c(ncn2C)c(NC(=O)[C@H]2C[C@H]2F)n1"}, {"compound_id": "LB-7F659B4D3D39", "smiles": "CC(=O)NCSC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](NC(C)=O)CSCc2cccc(c2)CSC[C@@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O"}, {"compound_id": "LB-E6806960828E", "smiles": "CCS(=O)(=O)N1CC(CC#N)C1n1cc(-c2ncnc3[nH]ccc23)cn1"}, {"compound_id": "LB-EA04B148531C", "smiles": "COc1nn(C)cc1Nc1ncc2scc(-c3cccc(N)c3)c2n1"}, {"compound_id": "LB-F521BF2E2A37", "smiles": "COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(C)=O)c3)c2n1"}, {"compound_id": "LB-30B932A44F80", "smiles": "COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@H]4CCCN4)c3)c2n1"}, {"compound_id": "LB-259AE8B75CF5", "smiles": "COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@H]4CCCN4C(C)=O)c3)c2n1"}, {"compound_id": "LB-305259A89917", "smiles": "COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@@H](C)N4CCN(C)CC4)c3)c2n1"}, {"compound_id": "LB-82B037C0CBD5", "smiles": "Cc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@@H](C)N4CCN(C)CC4)c3)c2n1"}, {"compound_id": "LB-DBA2618B5607", "smiles": "COc1nn(C)cc1Nc1ncc2scc(-c3cccc(NC(=O)[C@@H](C)N4CCN(CCO)CC4)c3)c2n1"}, {"compound_id": "LB-8DB736BED4F1", "smiles": "COc1ccc(CN2C3CC2CN(c2ccc(-c4nc(-c5cnn(C)c5)cc5ncccc45)cn2)C3)cc1C#N"}, {"compound_id": "LB-6D042039390D", "smiles": "CC(Nc1nc(-c2cccnc2)cnc1N)c1ccccc1"}, {"compound_id": "LB-89DBA3EB824A", "smiles": "CC(=O)Nc1cccc(-c2cnc(N)c(NC(C)c3ccccc3)n2)c1"}, {"compound_id": "LB-C3F70F112743", "smiles": "C[C@@H](Nc1nc(-c2cccc(N(C)C)c2)cnc1N)c1ccccc1"}, {"compound_id": "LB-2745A2617B87", "smiles": "CC(=O)Nc1cccc(-c2cnc(N)c(N[C@H](C)c3ccccc3)n2)c1"}, {"compound_id": "LB-A9DEF182AD6C", "smiles": "COCc1cccc(CC(=O)Nc2ccc(-c3cn[nH]c3)cc2)c1"}]}
\ No newline at end of file