diff --git "a/data/phenotype_test.json" "b/data/phenotype_test.json" new file mode 100644--- /dev/null +++ "b/data/phenotype_test.json" @@ -0,0 +1 @@ +{"board": "Phenotype", "n": 2001, "source": "JUMP Cell Painting cpg0016 (Broad Institute)", "source_url": "https://registry.opendata.aws/cellpainting-gallery/", "license": "CC0 1.0 Universal (Public Domain)", "license_url": "https://creativecommons.org/publicdomain/zero/1.0/", "attribution": "JUMP Cell Painting Consortium, Cell Painting Gallery (CC0).", "note": "구조만 포함한다. 목표 프로파일은 배포하지 않는다.", "axes": 16, "compounds": [{"compound_id": "LB-F615EE7B2FF1", "smiles": "COc1ccc(CCNC(=O)N2CC3CC2CS3)cc1"}, {"compound_id": "LB-7B9332FF2BCC", "smiles": "Cc1ccc(-n2cc(C(O)NCc3nccnc3-c3cccs3)cc2O)cc1C"}, {"compound_id": "LB-01B2E244D0E8", "smiles": "Cc1nc(-c2c3n(c(=O)n(CC(=O)Nc4cccc(Cl)c4C)c2=O)CCCC3)no1"}, {"compound_id": "LB-A6739DB1592A", "smiles": "Cc1nc(-c2c3n(c(=O)n(CC(=O)Nc4cccc(C(F)(F)F)c4)c2=O)CCCC3)no1"}, {"compound_id": "LB-6DD6613DDB02", "smiles": "CCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4ccc(C)c(F)c4)c2=O)CCCC3)no1"}, {"compound_id": "LB-A0A2E156765B", "smiles": "Cc1nc(-c2c3n(c(=O)n(CC(=O)Nc4ccc(Cl)cc4)c2=O)CCCC3)no1"}, {"compound_id": "LB-83E831E6C01E", "smiles": "Cc1ccc(NC(=O)Cn2c(=O)c(-c3noc(C)n3)c3n(c2=O)CCCC3)c(Cl)c1"}, {"compound_id": "LB-1FB0D64645CE", "smiles": "CCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4ccccc4CC)c2=O)CCCC3)no1"}, {"compound_id": "LB-30F82BE9BAEA", "smiles": "CCOc1ccccc1NC(=O)Cn1c(=O)c(-c2noc(CC)n2)c2n(c1=O)CCCC2"}, {"compound_id": "LB-77E45A3FA47D", "smiles": "CCc1nc(-c2c3n(c(=O)n(CC(=O)Nc4cc(C)ccc4OC)c2=O)CCCC3)no1"}, {"compound_id": "LB-F644E9F069BD", "smiles": "COc1ccc(Cl)cc1NC(=O)Cn1c(=O)c(-c2noc(C)n2)c2n(c1=O)CCCC2"}, {"compound_id": "LB-4DBA7B26143E", "smiles": "O=C(COc1cccnc1[N+](=O)[O-])N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1"}, {"compound_id": "LB-CFD0277F46EA", "smiles": "Cc1ccc(-c2cc(=N)n(CC3CCCCC3)[nH]2)cc1"}, {"compound_id": "LB-2EBAD42D4C66", "smiles": "Cc1ccc2[nH]c(-c3ccc(NC(=O)Cc4cccs4)cc3)nc2c1"}, {"compound_id": "LB-23AFB584FC2B", "smiles": "O=C1NC2(CC3CCC2CC3C(=O)NCc2ccco2)Nc2ccccc21"}, {"compound_id": "LB-968B6469772E", "smiles": "Cc1ccc(Cn2c(SCC(=O)N=c3cc(C)[nH][nH]3)nc3c(sc4ccccc43)c2=O)cc1"}, {"compound_id": "LB-F30D90B2DE3A", "smiles": "O=C(NCc1ccnc(C2CCCOC2)n1)c1cc2cc(F)ccc2[nH]1"}, {"compound_id": "LB-6C9AD19AEC5A", "smiles": "Cc1cc(N(CCO)Cc2cccnc2)nc(C)n1"}, {"compound_id": "LB-24B1FDF43551", "smiles": "CN1CCC(NCC2OC(CO)C(O)C2N2CCN(c3ccccn3)CC2)CC1"}, {"compound_id": "LB-24D35154B55F", "smiles": "C=C(C)c1nc2c(O)c(O)c3ccccc3c2[nH]1"}, {"compound_id": "LB-67FECA43C36F", "smiles": "COc1cc(C(=O)NS(=O)(=O)c2ccc(Cl)cc2)ccc1OCc1ccccn1"}, {"compound_id": "LB-0D2592DC1791", "smiles": "COc1ccc(-c2nc(CNC(=O)C3CCc4ccccc43)no2)cc1"}, {"compound_id": "LB-4B31ADB0B8AE", "smiles": "Cc1nnc(C2CCN(c3ncccn3)CC2)o1"}, {"compound_id": "LB-91465DBBDE02", "smiles": "COc1cccc(NC(=S)NC(=O)c2ccn(C)n2)c1"}, {"compound_id": "LB-1E751F6A7ED5", "smiles": 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"LB-BACDB0E26A4C", "smiles": "Cc1c(-c2ccccc2)oc2c(C(=O)NN3CCOCC3)cccc2c1=O"}, {"compound_id": "LB-0F50C254E5BB", "smiles": "CCc1cc(-c2ccc(C(=O)NCCCn3ccccc3=O)cc2)nc(C)n1"}, {"compound_id": "LB-4A33D4955388", "smiles": "Cc1scc2nc(C(=O)NCCCN3CCCCC3)nc(N3CCSCC3)c12"}, {"compound_id": "LB-BC66913DBCB4", "smiles": "Cc1ccc(C(c2ccccc2)c2ccccc2)s1"}, {"compound_id": "LB-683D50B29238", "smiles": "O=C(NCc1cccc2ccccc12)N1CCCC(Oc2ncccn2)C1"}, {"compound_id": "LB-FA85E1983A55", "smiles": "COc1ccc(C=CC(=O)NCCCN2CCCCCC2)cc1"}, {"compound_id": "LB-36E0F08DCA1C", "smiles": "O=C(c1cc(-c2ccc3c(c2)OCO3)[nH]n1)N1N=C(C(F)F)CC1(O)C(F)F"}, {"compound_id": "LB-FAEE3AEE2638", "smiles": "COCCN1CCOC(C)(c2ccnc(C)n2)C1"}, {"compound_id": "LB-9D4D512A249E", "smiles": "CC(=O)N1CCOC(C)(c2ccnc(C)n2)C1"}, {"compound_id": "LB-3A8A5F5DEB19", "smiles": "COCCC(=O)N1CCOC(c2ccncn2)C1"}, {"compound_id": "LB-D0DB4BB57ACE", "smiles": "c1ccc(CN2CCN(Cc3cnoc3-c3ccccc3)CC2)cc1"}, {"compound_id": "LB-B8D8E4E8B626", "smiles": 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"Cc1ccc2nsnc2c1NC(=O)N1Cc2nc(C)n(C)c(=O)c2C1"}, {"compound_id": "LB-AB3711F6F041", "smiles": "CC(C)Cn1c(N)c(-c2csc(Cc3nnc4n3CCCCC4)n2)c(=O)n(C)c1=O"}, {"compound_id": "LB-B5188BB0EF36", "smiles": "Cc1cc(C)cc(NC(=O)CSc2nc(C3CC3)nc3sc(C)c(C)c23)c1"}, {"compound_id": "LB-14AAE1C77EBE", "smiles": "Cc1[nH]ncc1-c1nn2c(C(F)(F)F)nnc2s1"}, {"compound_id": "LB-0B189C5CA4D7", "smiles": "Cc1[nH]c2ccc(C(=O)N3CCN(c4ncccn4)CC3)cc2c1C"}, {"compound_id": "LB-CBE68411E641", "smiles": "Clc1cccc(CN=c2[nH]cnc3c2cnn3-c2ccccc2)c1"}, {"compound_id": "LB-07F8F56DED18", "smiles": "COc1ccc(-n2ncc3c(=NCc4ccccc4OC)[nH]cnc32)cc1"}, {"compound_id": "LB-2F3F15795386", "smiles": "c1ccc(CN=c2[nH]cnc3c2cnn3-c2ccccc2)cc1"}, {"compound_id": "LB-9F97EB53E990", "smiles": "Cc1ccc(-n2ncc3c(=NCc4ccc(F)cc4)[nH]cnc32)c(C)c1"}, {"compound_id": "LB-F80FD55BDA4F", "smiles": "COc1ccc2c(c1)N(C(=O)c1cccc(-n3cccn3)c1)CCO2"}, {"compound_id": "LB-36C6D7FA1A8C", "smiles": "COc1ccccc1NC(=O)c1cc2c([nH]c1=N)CCN(C(=O)c1cc(C3CC3)nn1C)C2"}, {"compound_id": "LB-9A773E4CBBC4", "smiles": "Cc1nn(Cc2ccc(F)cc2)c(Cl)c1C1Nc2ccccc2C(=O)N1C1CC1"}, {"compound_id": "LB-82A7DCEC4383", "smiles": "Nc1cc2ccccc2nc1C1CCN(C(=O)C(O)c2ccc(Cl)cc2)CC1"}, {"compound_id": "LB-482FC6D584B8", "smiles": "Cc1noc(C(C)NC(=O)c2ccc[nH]c2=Nc2ccccc2F)n1"}, {"compound_id": "LB-D9152C8A0FEA", "smiles": "O=C(O)CCCCCN=C1CCc2ccccc2N1"}, {"compound_id": "LB-E92A689D57F3", "smiles": "CC(COc1cccc(C(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCOCC1"}, {"compound_id": "LB-630BA3F898F0", "smiles": "Cc1ncc(CO)c2cc(C(N)=S)c(=Nc3ccccc3F)oc12"}, {"compound_id": "LB-09B885152B91", "smiles": "OCC1OC(OC2C(CO)OC(OC3C(CO)OC(OC4C(CO)OC(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C(O)C1O"}, {"compound_id": "LB-89A8F88296EF", "smiles": "CCN=c1[nH]c(Oc2ccc(OCCOc3ccccc3)nn2)nc(=N)[nH]1"}, {"compound_id": "LB-158FD067BAEE", "smiles": "O=C(NCc1ccccc1CN1CCCCC1)C1=CN2CCS(=O)(=O)N=C2C=C1"}, {"compound_id": "LB-9AE1D84380AC", "smiles": "CSc1nc2nc(C)c(CCC(=O)N=c3[nH]nc(-c4ccccc4)s3)c(C)n2n1"}, {"compound_id": "LB-5513C2DDF39F", "smiles": "Cc1nc2ncnn2c(C)c1CCC(=O)N=c1[nH]nc(-c2ccc(C(C)C)cc2)s1"}, {"compound_id": "LB-A5166B6EAEB0", "smiles": "C=CCCC(CN(C)Cc1cnccn1)Oc1ccnc2ccccc12"}, {"compound_id": "LB-989D3721B9B1", "smiles": "NC(=O)C1CN(C(=O)c2cocn2)CC1COc1ccccc1"}, {"compound_id": "LB-35F847640889", "smiles": "O=C(CSc1nnc(C2CCCCC2)o1)N1CCc2ccccc2C1"}, {"compound_id": "LB-1128EC44F191", "smiles": "COc1cc(=O)n(Cc2nnc3n2CCCCC3)cc1Br"}, {"compound_id": "LB-80A37065123D", "smiles": "O=C(CSc1ccc(F)cc1)NCc1nc(C2CCSCC2)no1"}, {"compound_id": "LB-A3ED0ABD3D31", "smiles": "COc1cc(CNCCCN2CCOCC2)cc(Cl)c1OCC(N)=O"}, {"compound_id": "LB-B31B4EDCC420", "smiles": "COc1ccc(-n2c(SCC(=O)OC3CCCCC3)nnc2C2CCCCC2)cc1"}, {"compound_id": "LB-356583D466FA", "smiles": "Cc1nc(=Nc2ncc(C)s2)cc(CC2CCN(C(=O)C3CCCCC3)CC2)[nH]1"}, {"compound_id": "LB-335F05DD3E2D", "smiles": "COc1cccc(C(=O)N2CCOc3ccc(CN4CCc5ccccc5C4)cc3C2)c1"}, {"compound_id": "LB-A7A6A26C8D55", "smiles": "CN(C)CCCN(C(=O)COc1ccccc1)c1nc2cc3c(cc2s1)OCO3"}, {"compound_id": "LB-47FAEE63FA08", "smiles": "O=C(COc1cccc(C(F)(F)F)c1)NCc1cc(=O)n2nc(-c3ccccc3)sc2n1"}, {"compound_id": "LB-B6638A0A2ACF", "smiles": "Cc1cccc(-c2nn3c(=O)cc(CNC(=O)COc4ccc(Cl)cc4)nc3s2)c1"}, {"compound_id": "LB-91A953FF517B", "smiles": "Cc1ccccc1-c1nn2c(=O)cc(CNC(=O)COc3cccc(C)c3C)nc2s1"}, {"compound_id": "LB-C9F59D00B508", "smiles": "COc1ccc(-c2nn3c(=O)cc(CNC(=O)COc4ccc(C)c(C)c4)nc3s2)cc1"}, {"compound_id": "LB-E94A747523BA", "smiles": "Cc1ccccc1OCC(=O)NCc1cc(=O)n2nc(-c3ccccc3Cl)sc2n1"}, {"compound_id": "LB-0B457C5D7D47", "smiles": "Cc1cccc(-c2nn3c(=O)cc(CNC(=O)COc4ccc(F)cc4)nc3s2)c1"}, {"compound_id": "LB-85080F7A6B2D", "smiles": "CCc1ccccc1OCC(=O)NCc1cc(=O)n2nc(-c3cccc(Cl)c3)sc2n1"}, {"compound_id": "LB-A9DA17357038", "smiles": "Cc1cccc(OCC(=O)NCc2cc(=O)n3nc(-c4cccc(Cl)c4)sc3n2)c1C"}, {"compound_id": "LB-1896E06647A1", "smiles": "Cc1ccccc1-c1nn2c(=O)cc(CNC(=O)COc3c(C)cccc3C)nc2s1"}, {"compound_id": "LB-C6930EC187E6", "smiles": 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{"compound_id": "LB-FC67438D706D", "smiles": "Cc1cccc(C(=O)Nc2ccc3[nH]c(=O)sc3c2)c1"}, {"compound_id": "LB-5C93E3F0A5B0", "smiles": "CN(C)CCNC(=O)C1CCN(c2nc3ccc(-c4cccs4)nc3s2)CC1"}, {"compound_id": "LB-C8EBE89A1B50", "smiles": "O=C(COc1ccc(-n2cnnn2)cc1)NCc1cnn(-c2cccc(F)c2)c1"}, {"compound_id": "LB-FE2543E7E5E3", "smiles": "O=c1cc(-c2ccccc2)oc2cc(OCc3ccccc3)cc(O)c12"}, {"compound_id": "LB-95D512FA2F74", "smiles": "O=c1cc(-c2ccccc2)oc2cc(OCc3ccccc3F)cc(O)c12"}, {"compound_id": "LB-DBF2DC55038B", "smiles": "Cc1nn(C)c(C)c1CCC(=O)N1CCCc2ncccc21"}, {"compound_id": "LB-94C6E430A7DE", "smiles": "Cc1noc(COC2CCN(C(=O)COc3ccc(F)cc3)CC2)n1"}, {"compound_id": "LB-435EA6BE95D0", "smiles": "COc1cccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(S(=O)(=O)N(C)C)cc2)c1"}, {"compound_id": "LB-A00A9352E952", "smiles": "O=C(CSc1nc2ccccc2s1)N1CC=C(c2ccccc2)CC1"}, {"compound_id": "LB-3E37A201CBF5", "smiles": "Cc1noc(C)c1S(=O)(=O)N1CCC2(CC1)NCCCN=C2NC1CCCCC1"}, {"compound_id": "LB-D7C9AB41257E", "smiles": 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{"compound_id": "LB-7C62DE532EDB", "smiles": "CC(C)Oc1ccc(C(=O)NCC2CCCN2c2ncccn2)cc1"}, {"compound_id": "LB-B85B0B2C870F", "smiles": "Cc1ccc(-c2ncn(-c3ccc(N=c4nc(-c5cccc(N6CCOCC6)c5)cc[nH]4)cc3)n2)cn1"}, {"compound_id": "LB-25D1992D65B9", "smiles": "Cc1ccc2cc(S(=O)(=O)NCc3ccc4c(c3)OCO4)ccc2c1"}, {"compound_id": "LB-CD7B08F7E362", "smiles": "O=C(Cc1n[nH]c(=O)c2ccccc12)NCCc1nnc2ccccn12"}, {"compound_id": "LB-BB369F4E07A7", "smiles": "COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)Nc2ccc(C)cc2O3)cc1"}, {"compound_id": "LB-B97C27EC4AA5", "smiles": "O=C(CCCC(=O)c1ccccc1)NC1COC2(CCCCC2)C1"}, {"compound_id": "LB-4B884E92DAB4", "smiles": "CN(C)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccccc2OC(F)F)c1"}, {"compound_id": "LB-733B7EDCD4C3", "smiles": "CCN(CC)S(=O)(=O)c1ccc(N2CCCC2)c(C(=O)Nc2ccc(OC)c(Cl)c2)c1"}, {"compound_id": "LB-B8621F05E15C", "smiles": "CCSC1=C(C#N)C(c2ccccc2)C(C(=O)Nc2ccccc2OC)C(C)=N1"}, {"compound_id": "LB-2FB25D9679AA", "smiles": "O=C(CCc1cnccn1)N1CCOC(Cc2cccc3ccccc23)C1"}, {"compound_id": 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