diff --git "a/data/solubility_test.json" "b/data/solubility_test.json"
new file mode 100644--- /dev/null
+++ "b/data/solubility_test.json"
@@ -0,0 +1 @@
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"C[C@H]1C[C@H](O)CN(c2ncc(Cl)c(Nc3ccc4c(c3)c3c(c(=O)n4C)OCC(F)(F)[C@H](C4CC4)N3)n2)C1"}, {"compound_id": "LB-054DDBCA679E", "smiles": "Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC[C@@H](O)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2"}, {"compound_id": "LB-138AD03AB914", "smiles": "Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC[C@H](O)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2"}, {"compound_id": "LB-D7C446925CA6", "smiles": "Cn1c(=O)c2c(c3cc(Nc4nc(N5CCC(F)(F)[C@@H](CO)C5)ncc4Cl)ccc31)N[C@@H](C1CC1)C(F)(F)CO2"}, {"compound_id": "LB-4C2498E8C776", "smiles": "CCN1CCN(CCC(=O)Nc2ccc(S(=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)cc2)CC1"}, {"compound_id": "LB-8B574A8EC8D0", "smiles": "COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(N)cc3)c3ccccc23)cc1"}, {"compound_id": "LB-5434479EF4B6", "smiles": "CCN1CCN(CCC(=O)Nc2ccc(S(=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)cc2)CC1.Cl"}, {"compound_id": "LB-2A6BFB7B4A7E", "smiles": "Br.CCN1CCN(CCC(=O)Nc2ccc(S(=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)cc2)CC1"}, {"compound_id": "LB-A5DA4CA06AA4", "smiles": "CCN1CCN(CCC(=O)Nc2ccc(S(=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)cc2)CC1.O=C(O)C(F)(F)F"}, {"compound_id": "LB-AE7AE3736A7E", "smiles": "CC(=O)O.CCN1CCN(CCC(=O)Nc2ccc(S(=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)cc2)CC1"}, {"compound_id": "LB-1B65E0EC7A0D", "smiles": "CCN1CCN(CCC(=O)Nc2ccc(S(=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)cc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O"}, {"compound_id": "LB-8A423AA9B724", "smiles": "CCN1CCN(CCC(=O)Nc2ccc(S(=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)cc2)CC1.O=C(O)CCC(=O)O"}, {"compound_id": "LB-FFFB83ACA2C5", "smiles": "CCN1CCN(CCC(=O)Nc2ccc(S(=O)(=O)N(CC(N)=O)c3ccc(N(CC(N)=O)S(=O)(=O)c4ccc(OC)cc4)c4ccccc34)cc2)CC1.O=C(O)/C=C\\C(=O)O"}, {"compound_id": "LB-2529CDA8ACE5", "smiles": "Br.Br.COc1ccc(S(=O)(=O)N(CC(N)=O)c2ccc(N(CC(N)=O)S(=O)(=O)c3ccc(N)cc3)c3ccccc23)cc1"}, {"compound_id": "LB-85902933E871", "smiles": "N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1C1CCC(=O)CC1"}, {"compound_id": "LB-53119691D438", "smiles": "N=c1c2c(-c3ccccc3)c(-c3ccccc3)n(Cc3ccccc3)c2ncn1C1CCOCC1"}, {"compound_id": "LB-EAC135C3BEB4", "smiles": "CC[C@H](CC(=O)c1cc2cc(OC)c(OC)cc2[se]1)C(=O)O"}, {"compound_id": "LB-F6456B661D9F", "smiles": "COc1cc2cc(C(=O)CCC(=O)O)sc2cc1OC"}, {"compound_id": "LB-AA77B483CEB8", "smiles": "O=C(CS(=O)(=O)O)Nc1nc2ccc([N+](=O)[O-])cc2s1"}, {"compound_id": "LB-A7C37654956F", "smiles": "Cc1c(Br)cc(NC(=O)CS(=O)(=O)O)cc1Br"}, {"compound_id": "LB-2E591F061949", "smiles": "O=C(CS(=O)(=O)O)Nc1ccc(N2CCOCC2)c(Br)c1"}, {"compound_id": "LB-D63FAD459C2D", "smiles": "Cc1c(Br)cc(NC(=O)NS(=O)(=O)O)cc1Br"}, {"compound_id": "LB-6E89E1B31438", "smiles": "Cc1c(Br)cc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1Br"}, {"compound_id": "LB-468532DB1480", "smiles": "O=C(Nc1nc2ccccc2s1)C(c1ccccc1)S(=O)(=O)O"}, {"compound_id": "LB-E99DD49BA7D8", "smiles": "O=C(CS(=O)(=O)O)Nc1nc2ccccc2s1"}, {"compound_id": "LB-17DC2623A94B", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O"}, {"compound_id": "LB-8D386AC6D49B", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O"}, {"compound_id": "LB-94FB6BC58711", "smiles": "CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccn3)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O"}, {"compound_id": "LB-FCB9E6DB62ED", "smiles": "CSCC[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](CC(=O)O)C(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CC(O)CN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=N)N)NC1=O"}, {"compound_id": "LB-B11E2EE1C780", "smiles": "CC[C@H](C)[C@@H]([C@H](CC(=O)N1CCCC1[C@@H](OC)[C@H](C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)CCCC(=O)NCCC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N[C@@H](C)N[C@@H](CCCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]2CSCCC(=O)N3CN4CCC(=O)SC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)C5C[C@@H](O)CN5C2=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCCC2C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2c[nH]c5ccccc25)C(=O)N[C@@H](Cc2c[nH]c5ccccc25)C(=O)NC(CCCCNC(=N)N)C(=O)N[C@H](C(N)=O)CSCCC(=O)N(C4)C3)C(C)C)cc1)C(C)C"}, {"compound_id": "LB-F70F83A94F1F", "smiles": "O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)c1cnn2c1OCCC2"}, {"compound_id": "LB-63BE8F6A15DF", "smiles": "CN[C@@H]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1"}, {"compound_id": "LB-0F245B5FBCDE", "smiles": "Cl.Nc1ncc(-c2cnc3ccc(C(=O)N4CCCCC4)cc3n2)cc1Cl"}, {"compound_id": "LB-9FD35316BC94", "smiles": "O=C(c1ccc2ncc(-c3ccc4ncccc4c3)nc2c1)N1CCCCC1"}, {"compound_id": "LB-B887819A94C7", "smiles": "O=C(c1ccc2ncc(-c3ccc4cnccc4c3)nc2c1)N1CCCCC1"}, {"compound_id": "LB-3B436A65D68E", "smiles": "O=C(c1ccc2ncc(-c3ccc4c(=O)[nH]ccc4c3)nc2c1)N1CCCCC1"}, {"compound_id": "LB-AD31E99156DE", "smiles": "Cn1ccc2cc(-c3cnc4ccc(C(=O)N5CCCCC5)cc4n3)ccc2c1=O"}, {"compound_id": "LB-9CD9836320E6", "smiles": "Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCOC[C@H]2CO)n1"}, {"compound_id": "LB-4991BE3E1C9A", "smiles": "CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NS(C)(=O)=O)nc2N2CCC3(CC2)CC3)n1"}, {"compound_id": "LB-60B21606E031", "smiles": "CC(=O)c1c(O)c(C)c(O)c2c1OC1=Cc3onc(C)c3C(=O)[C@@]12C"}, {"compound_id": "LB-827E9C84BE40", "smiles": "CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)c3c(n[nH]c3C)[C@@]12C"}, {"compound_id": "LB-3333B539A4C3", "smiles": "Cc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O"}, {"compound_id": "LB-59ECA06B37C5", "smiles": "CCCc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O"}, {"compound_id": "LB-D72D2AA9BC00", "smiles": "CCCCOc1c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c2c1=O"}, {"compound_id": "LB-4A855ED308C0", "smiles": "O=c1c(OCCO)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12"}, {"compound_id": "LB-8C4532F6A66D", "smiles": "O=c1c(OCCCO)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12"}, {"compound_id": "LB-E2EF60AB1D6A", "smiles": "O=c1cc(Cc2ccc(O)c(O)c2)oc2cccc(O)c12"}, {"compound_id": "LB-E0F3AE681082", "smiles": "CC(c1ccc(O)c(O)c1)c1cc(=O)c2c(O)cccc2o1"}, {"compound_id": "LB-80BF8E48FB64", "smiles": "O=c1cc(CCc2ccc(O)c(O)c2)oc2cccc(O)c12"}, {"compound_id": "LB-FD630F1CD1C8", "smiles": "O=C(Nc1ccc(O)c(O)c1)c1cc(=O)c2c(O)cccc2o1"}, {"compound_id": "LB-A2587C70827D", "smiles": "O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12"}, {"compound_id": "LB-8A3743D1966F", "smiles": "N[C@@H]1c2ccccc2CC12CCN(c1nc3nc(Sc4cccnc4C(F)(F)F)cnc3[nH]1)CC2"}, {"compound_id": "LB-60F4031EFEFF", "smiles": "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCCCNC(=O)COc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2"}, {"compound_id": "LB-0F7C6DEBD79A", "smiles": "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2"}, {"compound_id": "LB-75366A1EF605", "smiles": "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2"}, {"compound_id": "LB-764999934ECD", "smiles": "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCCCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2"}, {"compound_id": "LB-908D7D96A8A7", "smiles": "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)N1CCN(CC(=O)NCCCCCOc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC1)c1nnc(C)n1-2"}, {"compound_id": "LB-45E2C1C2A0A4", "smiles": "Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)OCC(=O)NCCCCOc1cccc3c1C(=O)N(C1CCC(=O)NC1=O)C3=O)c1nnc(C)n1-2"}, {"compound_id": "LB-96A83B954C23", "smiles": "C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5C)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1"}, {"compound_id": "LB-15C76788BD59", "smiles": "C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5CCN(C)C)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1"}, {"compound_id": "LB-4BC5DA28FE95", "smiles": "C=CC(=O)N1CC2(CC(n3nc(-c4ccccc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1"}, {"compound_id": "LB-BC836E6EAF94", "smiles": "C=CC(=O)N1CC2(CC(n3nc(-c4ccc5[nH]ncc5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1"}, {"compound_id": "LB-B81EEF4CAF66", "smiles": "C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(c4)ncn5C)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1"}, {"compound_id": "LB-9A3A39028D49", "smiles": "C=CC(=O)N1CC2(CC(n3nc(-c4ccc5nnccc5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1"}, {"compound_id": "LB-8B97DB9DAA9E", "smiles": "C=CC(=O)N1CC2(CC(n3nc(-c4ccc5nn(CCN6CCOCC6)cc5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1"}, {"compound_id": "LB-14E7923B3A4C", "smiles": "C=CC(=O)N1CC2(CC(n3nc(-c4ccc5c(cnn5CCOC)c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1"}, {"compound_id": 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"smiles": "Cc1nc(-c2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(C#N)cc4)CC3)cc2)no1"}, {"compound_id": "LB-80885C2422E0", "smiles": "N#Cc1ccc(Cn2c(NC3CCN(CCc4ccc(-c5noc(C(F)(F)F)n5)cc4)CC3)nc3ccccc32)cc1"}, {"compound_id": "LB-049A63218348", "smiles": "Cc1noc(-c2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(C#N)cc4)CC3)cc2)n1"}, {"compound_id": "LB-827DBE3B511F", "smiles": "N#Cc1ccc(Cn2c(NC3CCN(CCc4ccc(-c5nc(C(F)(F)F)no5)cc4)CC3)nc3ccccc32)cc1"}, {"compound_id": "LB-2EE5AFB1C034", "smiles": "Cc1nnc(-c2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(C#N)cc4)CC3)cc2)o1"}, {"compound_id": "LB-C39A6E911962", "smiles": "C[C@H]1COC(c2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(C#N)cc4)CC3)cc2)=N1"}, {"compound_id": "LB-38E5CAABD968", "smiles": "C[C@@H]1CN=C(c2ccc(CCN3CCC(Nc4nc5ccccc5n4Cc4ccc(C#N)cc4)CC3)cc2)O1"}, {"compound_id": "LB-09972300EA39", "smiles": "Cc1noc(-c2ccc(CCN3CCC(Nc4nc5ccccc5[nH]4)CC3)cc2)n1"}, {"compound_id": "LB-51F1DFE0C68D", "smiles": "Cc1noc(-c2ccc(CCN3CCC(Nc4nc5ccccc5n4C)CC3)cc2)n1"}, {"compound_id": 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{"compound_id": "LB-096F644E83F6", "smiles": "Cc1noc(-c2ccc(CCN3CC[C@@H](Nc4nc5ccccc5n4Cc4ccc(C#N)cc4)C3)cc2)n1"}, {"compound_id": "LB-E70B8F3B3716", "smiles": "Cc1noc(-c2ccc(CCN3CC4(CCN(c5nc6ccccc6n5Cc5ccc(C#N)cc5)C4)C3)cc2)n1"}, {"compound_id": "LB-48A719B7684B", "smiles": "COC(=O)c1ccc(CCN2CCC(Nc3nc4ccccc4n3C)CC2)cc1"}, {"compound_id": "LB-7CC4F276B8C1", "smiles": "Cn1c(NC2CCN(CCc3ccc(C(=O)O)cc3)CC2)nc2ccccc21"}, {"compound_id": "LB-00C63C431AF5", "smiles": "CC(C)c1noc(-c2ccc(CCN3CCC(Nc4nc5ccccc5n4C)CC3)cc2)n1"}, {"compound_id": "LB-2C8F4CB8274D", "smiles": "Cn1c(NC2CCN(CCc3ccc(-c4nc(C(C)(C)C)no4)cc3)CC2)nc2ccccc21"}, {"compound_id": "LB-10921DC83E35", "smiles": "Cn1c(NC2CCN(CCc3ccc(-c4nc(C5CC5)no4)cc3)CC2)nc2ccccc21"}, {"compound_id": "LB-782545E80C39", "smiles": "CSCc1noc(-c2ccc(CCN3CCC(Nc4nc5ccccc5n4C)CC3)cc2)n1"}, {"compound_id": "LB-4319EA998F81", "smiles": "CN(C)Cc1noc(-c2ccc(CCN3CCC(Nc4nc5ccccc5n4C)CC3)cc2)n1"}, {"compound_id": "LB-1F28BE7FD5A4", "smiles": 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"CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)N1CCC[C@H](C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C3(F)CCN(C(=O)C#CC(C)(C)N(C)C)CC3)C(=O)N3CCC[C@H](N3)C(=O)OCC(C)(C)C2)C1"}, {"compound_id": "LB-85CB208F0E9C", "smiles": "CCn1c(-c2cccnc2[C@H](C)OC)c2c3cc(ccc31)-c1cccc(c1)C[C@H](NC(=O)[C@H](C(C)C)N(C)C(=O)C1(F)CCN(C(=O)C#CC(C)(C)N(C)C)CC1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2"}, {"compound_id": "LB-5BA23A0F636F", "smiles": "CC(C)N1C(=O)C(NC(=S)SCC(=O)N2CCN(c3ccccn3)CC2)N=C(c2ccccc2)c2ccccc21"}, {"compound_id": "LB-842CFD0753C3", "smiles": "CN1C(=O)[C@H](NC(=S)SCC(=O)NC(=O)Nc2cc(Cl)ccc2[N+](=O)[O-])N=C(c2ccccc2)c2ccccc21"}, {"compound_id": "LB-C3489575B276", "smiles": "CCN(C)C(=O)Oc1ccc(C(=O)N2CCC(Cc3ccccc3)CC2)cc1OC"}, {"compound_id": "LB-A03594CFD512", "smiles": "Cn1nnc(CN(Cc2ccc(N)cc2)C(=O)NCC(=O)N2CCCC2c2ccccc2Br)n1"}, {"compound_id": "LB-A5F10DC35FAC", "smiles": "CSc1ccccc1[C@H]1CCCN1C(=O)CNC(=O)N(Cc1ccc2c(c1)[C@@]1(C)C[C@@](C)(N2)[C@H](O)CO1)Cc1nnn(C)n1"}, {"compound_id": "LB-8ED24A1C69BC", "smiles": "Oc1ccc(-c2cnc3nnc(NCc4ccncc4)n3n2)cc1"}, {"compound_id": "LB-C3C47B7DE2CC", "smiles": "Oc1ccc(-c2cnc3nnc(SCc4ccncc4)n3n2)cc1"}, {"compound_id": "LB-653582C98704", "smiles": "Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)cc3)cc2)c[nH]1"}, {"compound_id": "LB-35F9F9EC9D1F", "smiles": "Nc1nc(-c2ccc(CNC(=O)Cc3ccc(NS(=O)(=O)c4ccccc4)nc3)cc2)c[nH]1"}, {"compound_id": "LB-7616E83B3166", "smiles": "Nc1nc(-c2ccc(CNC(=O)Cc3ncc(NS(=O)(=O)c4ccccc4)cn3)cc2)c[nH]1"}, {"compound_id": "LB-C293D81FDB66", "smiles": "Cn1cc(S(=O)(=O)Nc2ccc(CC(=O)NCc3ccc(-c4c[nH]c(N)n4)cc3)cn2)cn1"}, {"compound_id": "LB-EC835BF5D607", "smiles": "Cc1nc(NS(=O)(=O)c2ccccc2)ccc1CC(=O)NCc1ccc(-c2c[nH]c(N)n2)cc1"}, {"compound_id": "LB-9D399F18DEAB", "smiles": "COc1nc(NS(=O)(=O)c2ccccc2)ccc1CC(=O)NCc1ccc(-c2c[nH]c(N)n2)cc1"}, {"compound_id": "LB-2B588928F199", "smiles": "Nc1nc(-c2ccc(CNC(=O)CC3CC4(C3)CC(NS(=O)(=O)c3ccccc3)C4)cc2)c[nH]1"}, {"compound_id": "LB-71C1EC186CEE", "smiles": 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{"compound_id": "LB-80570F4AD1AE", "smiles": "Cc1nc2ccc(CN3CCCN3C(=O)c3c(-n4nccn4)ccc(C)c3C)cc2s1"}, {"compound_id": "LB-A7216C0D3775", "smiles": "Cc1nc2ccc(CN3C[C@@H](C)CN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1"}, {"compound_id": "LB-DC19552542FA", "smiles": "Cc1cccc(-c2nn3c(c2-c2ccnc4ccc(C(N)=O)cc24)CCC3)n1"}, {"compound_id": "LB-4685738108ED", "smiles": "Cc1cccc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1"}, {"compound_id": "LB-B76FF1BA8DDF", "smiles": "NC(=O)c1nc(N(c2cnn(-c3ccncc3F)c2)C2CC2)sc1-c1cc(C(=O)N2CCCC2)c[nH]1"}, {"compound_id": "LB-E84DD374F375", "smiles": "NC(=O)c1nc(N(c2cnn(-c3ccncc3F)c2)C2CC2)sc1-c1cc(C(=O)N2CCOCC2)c[nH]1"}, {"compound_id": "LB-9CC750CEB131", "smiles": "CC#CCn1cc(N(CC2CC2)c2nc(C(N)=O)c(-c3cc(C(=O)N(C)C)c[nH]3)s2)cn1"}, {"compound_id": "LB-5DCB10EDAEB2", "smiles": "CC(=O)c1c[nH]c(-c2sc(N(c3cnn(-c4ccncc4F)c3)C3CC3)nc2C(N)=O)c1"}, {"compound_id": "LB-80577D3D1408", "smiles": "COc1nc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2"}, {"compound_id": "LB-7C318D8DFE84", "smiles": "COc1ccc(Cl)cc1-c1c(C(=O)O)[nH]c2c1CCc1ccccc1-2"}, {"compound_id": "LB-168B532EED20", "smiles": "O=C(Nc1ccc(-c2nc(-c3ccc(Cl)cc3)no2)cc1)[C@@H]1CC(=O)N(C[C@@H]2CCCNC2)C1"}, {"compound_id": "LB-B38A1CE2FFCF", "smiles": "O=C1CCc2ccccc2N1CCCN1CCN(c2cccc3ccccc23)CC1"}, {"compound_id": "LB-FB86D44E0025", "smiles": "O=C1CCc2ccccc2N1CCCN1CCN(c2ccc3ccccc3c2)CC1"}, {"compound_id": "LB-0EE6FEFAD432", "smiles": "Cc1ccc2[nH]c(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cc2c1"}, {"compound_id": "LB-DF8E110018B7", "smiles": "Cc1ccc2[nH]c(C(=O)NCc3ccc(N4CCOCC4)nc3)cc2c1"}, {"compound_id": "LB-11E8BEE3F167", "smiles": "O=C(NCc1ccc(N2CCOCC2)nc1)c1cc2cc(C3CC3)ccc2[nH]1"}, {"compound_id": "LB-C362AE2FEAEF", "smiles": "COc1ccc2[nH]c(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cc2c1"}, {"compound_id": "LB-32CC8DCEC459", "smiles": "COc1ccc2[nH]c(C(=O)NCc3ccc(N4CCOCC4)nc3)cc2c1"}, {"compound_id": "LB-F156052C8B1C", "smiles": "CS(=O)(=O)Nc1ccc(CNC(=O)c2cc3cc(F)ccc3[nH]2)cc1"}, {"compound_id": "LB-AAAF2F482382", "smiles": "CS(=O)(=O)Nc1ccc(CNC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1"}, {"compound_id": "LB-F0B73A48919F", "smiles": "CS(=O)(=O)Nc1ccc(CNC(=O)c2cc3cc(S(C)(=O)=O)ccc3[nH]2)cc1"}, {"compound_id": "LB-1E198AF45B31", "smiles": "CS(=O)(=O)c1ccc2[nH]c(C(=O)NCc3ccc(N4CCOCC4)nc3)cc2c1"}, {"compound_id": "LB-976A5069B1BF", "smiles": "CS(=O)(=O)Nc1ccc2[nH]c(C(=O)NCc3ccc(N4CCOCC4)nc3)cc2c1"}, {"compound_id": "LB-B41EA3982536", "smiles": "Cc1cccc2[nH]c(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cc12"}, {"compound_id": "LB-824A12845AB4", "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)[nH]c2c1"}, {"compound_id": "LB-78F9650CA086", "smiles": "Cc1cccc2cc(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)[nH]c12"}, {"compound_id": "LB-FC36075939C0", "smiles": "Cc1cc(C)c2[nH]c(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cc2c1"}, {"compound_id": "LB-6B30607F5C96", "smiles": "Cc1ccc2[nH]c(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)c(Cl)c2c1"}, {"compound_id": "LB-56C5ADEEFCCC", "smiles": "Cc1ccc2[nH]c(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)c(C)c2c1"}, {"compound_id": "LB-B06D6404F3E6", "smiles": "Cc1cc(F)c2[nH]c(C(=O)NCc3ccc(NS(C)(=O)=O)cc3)cc2c1"}, {"compound_id": "LB-B4288CB99F1F", "smiles": "Cc1ccc2cc(C(=O)NCc3ccc(N4CCOCC4)nc3)[nH]c2c1"}, {"compound_id": "LB-7FEA72F02655", "smiles": "Cc1cccc2cc(C(=O)NCc3ccc(N4CCOCC4)nc3)[nH]c12"}, {"compound_id": "LB-078C19DDA8D2", "smiles": "Cc1ccc2[nH]c(C(=O)NCc3ccc(N4CCOCC4)nc3)c(Cl)c2c1"}, {"compound_id": "LB-DA0AB2A09601", "smiles": "Cc1ccc2[nH]c(C(=O)NCc3ccc(N4CCOCC4)nc3)c(C)c2c1"}, {"compound_id": "LB-C78CC88CC72C", "smiles": "Cc1cc(F)c2[nH]c(C(=O)NCc3ccc(N4CCOCC4)nc3)cc2c1"}, {"compound_id": "LB-AB28326DDC12", "smiles": "CS(=O)(=O)Nc1ccc(CNC(=O)c2cc3ccccc3cn2)cc1"}, {"compound_id": "LB-3118A7BD5BCD", "smiles": "O=C(NCc1ccc(N2CCOCC2)nc1)c1cc2ccccc2cn1"}, {"compound_id": "LB-88A9792C41B3", "smiles": "CS(=O)(=O)Nc1ccc(CNC(=O)c2cc3nc(C(F)(F)F)ccc3[nH]2)cc1"}, {"compound_id": "LB-39A1B68F154E", "smiles": "Cc1ccc2oc(C(=O)NCc3ccc(N4CCOCC4)nc3)cc2c1"}, {"compound_id": "LB-8AFD4C7FD7AA", "smiles": "Cc1ccc2[nH]c(C(=O)NCc3ccc(N4CCOCC4)nc3)nc2c1"}, {"compound_id": "LB-94548D358151", "smiles": "Cc1ccc2c(ccn2CC(=O)NCc2ccc(NS(C)(=O)=O)cc2)c1"}, {"compound_id": "LB-F11B63F01178", "smiles": "Cc1ccc2c(ccn2CC(=O)NCc2ccc(N3CCOCC3)nc2)c1"}, {"compound_id": "LB-8F360CA20967", "smiles": "Cc1ccc2[nH]cc(C(=O)NCc3ccc(N4CCOCC4)nc3)c2c1"}, {"compound_id": "LB-28A7B5889A5B", "smiles": "CCS(=O)(=O)Nc1ccc(CNC(=O)c2cc3cc(C)ccc3[nH]2)cc1"}, {"compound_id": "LB-6209330A6AAA", "smiles": "CCS(=O)(=O)Nc1ccc(CNC(=O)c2cc3cc(C4CC4)ccc3[nH]2)cc1"}, {"compound_id": "LB-386D4C0574DA", "smiles": "Cc1ccc2[nH]c(C(=O)NCc3ccc(NS(=O)(=O)C4CC4)cc3)cc2c1"}, {"compound_id": "LB-0ABE6FA3843A", "smiles": "O=C(NCc1ccc(NS(=O)(=O)C2CC2)cc1)c1cc2cc(C3CC3)ccc2[nH]1"}, {"compound_id": "LB-1FC0CB05E1F1", "smiles": "Cc1ccc2[nH]c(C(=O)NCc3ccc(NS(=O)(=O)C(F)(F)F)cc3)cc2c1"}, {"compound_id": "LB-FEC6F87DD627", "smiles": "O=C(NCc1ccc(NS(=O)(=O)C(F)(F)F)cc1)c1cc2cc(C3CC3)ccc2[nH]1"}, {"compound_id": "LB-264FAF9C7B03", "smiles": 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{"compound_id": "LB-35C5EC657F1A", "smiles": "O=C(c1cccc(F)c1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"}, {"compound_id": "LB-8C2F135B5251", "smiles": "O=C(c1cccc(Br)c1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"}, {"compound_id": "LB-B4E83A51F3CC", "smiles": "O=C(c1cccc(O)c1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"}, {"compound_id": "LB-805813E34E7B", "smiles": "O=C(c1ccccc1F)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"}, {"compound_id": "LB-21D03406AB2A", "smiles": "CCCNc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1"}, {"compound_id": "LB-EB7D9920EF10", "smiles": "CC(C)CNc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1"}, {"compound_id": "LB-293D3A6039D0", "smiles": "CCCCCNc1ccc(C(=O)c2c(-c3ccc(O)cc3)sc3cc(O)ccc23)cc1"}, {"compound_id": "LB-CCF9598D5102", "smiles": "CCCNc1ccccc1C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"}, {"compound_id": "LB-F16D2A0A722D", "smiles": "CC(C)CNc1ccccc1C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"}, {"compound_id": "LB-BCE3B9508FD1", "smiles": "CCCCCNc1ccccc1C(=O)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12"}, {"compound_id": 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{"compound_id": "LB-2D631901FA20", "smiles": "Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCC3)n1"}, {"compound_id": "LB-71FDEDAFA94F", "smiles": "Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCO[C@H]3CC[C@H](CN4CCC5(CC4)Cc4cc(NC(=O)c6coc7cccnc67)c(N6CCC(CO)CC6)cc4O5)CC3)c21"}]}
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