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SeaWolf-AI commited on 4 days ago

Commit

2bb302c

verified ·

1 Parent(s): bf52997

UI rework: measurement-limit terrain chart; ChEMBL attribution on testsets

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Signature chart ranks every board by baseline-error divided by experimental error, with 1.0 marked, so boards sitting at the measurement limit are visible at a glance. Testset files now carry ChEMBL source and CC BY-SA 3.0 terms.

Files changed (20) hide show

data/abl1_test.json +1 -1
data/ache_test.json +0 -0
data/alk_test.json +1 -1
data/braf_test.json +1 -1
data/cdk2_test.json +1 -1
data/cox2_test.json +0 -0
data/cyp2c9_test.json +1 -1
data/cyp2d6_test.json +1 -1
data/cyp3a4_test.json +0 -0
data/egfr_test.json +0 -0
data/flt3_test.json +0 -0
data/her2_test.json +1 -1
data/herg_test.json +0 -0
data/jak2_test.json +0 -0
data/kit_test.json +1 -1
data/maob_test.json +0 -0
data/pi3ka_test.json +0 -0
data/solubility_test.json +0 -0
data/vegfr2_test.json +0 -0
index.html +279 -303

data/abl1_test.json CHANGED Viewed

@@ -1 +1 @@

- {"board": "ABL1", "n": 199, "compounds": [{"compound_id": "LB-BA5A0692E3CC", "smiles": "CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12"}, {"compound_id": "LB-93C2A7075D28", "smiles": "CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncncc5c4)cc3)cc2C(F)(F)F)CC1"}, {"compound_id": "LB-40A2963DBBA7", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncncc4c3)cc2)n(-c2ccc3ncccc3c2)n1"}, {"compound_id": "LB-52BC3312D551", "smiles": "CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1"}, {"compound_id": "LB-0ED971341660", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncccc4c3)cc2)n(-c2ccc3ncccc3c2)n1"}, {"compound_id": "LB-357DFA828735", "smiles": "CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5cccnc5c4)cc3)cc2C(F)(F)F)CC1"}, {"compound_id": "LB-3002A2D5F361", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4cccnc4c3)cc2)n(-c2ccc3ncccc3c2)n1"}, {"compound_id": "LB-0B674A3EE208", "smiles": "CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1"}, {"compound_id": "LB-C42FA7BD0D0D", "smiles": "O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1"}, {"compound_id": "LB-D26E1C22F612", "smiles": "CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1"}, {"compound_id": "LB-60B8FB585EFD", "smiles": "CN1CCN(Cc2ccc(C(=O)Nc3ccc(CC(=O)Nc4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1"}, {"compound_id": "LB-47C75F3F7F39", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCCOCC(=O)N3CCN(c4cc(Nc5ncc(C(=O)Nc6c(C)cccc6Cl)s5)nc(C)n4)CC3)c2)cs1)C1CCCCC1"}, {"compound_id": "LB-6B69637E80C1", "smiles": "Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Cl)cc2)cc1"}, {"compound_id": "LB-7EE1AA12917D", "smiles": "Clc1ccc(C(Cl)Cn2ncc3c(NCc4ccncc4)ncnc32)cc1"}, {"compound_id": "LB-0D1B20D057DE", "smiles": "CC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1"}, {"compound_id": "LB-03288A52B2E8", "smiles": "Cc1ccc(C(=O)Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc1Nc1nccc(-c2cccnc2)n1"}, {"compound_id": "LB-532F2D6399BB", "smiles": "Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)s1"}, {"compound_id": "LB-280EAEBDD378", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-493C44F85953", "smiles": "Cc1nc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(N2CCN(CCO)CC2)n1"}, {"compound_id": "LB-96D629C349AE", "smiles": "Cc1ccc(C(=O)Nc2cc(Br)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-E9EEEC5DB57D", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cn(C)cn1"}, {"compound_id": "LB-53DB773439D2", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1nccc(-c2cccnc2)n1"}, {"compound_id": "LB-CCB515178A05", "smiles": "COc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-C159180DB454", "smiles": "Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-FFE473CA50E7", "smiles": "Cc1ccc(C(=O)Nc2cc(-n3ccnc3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-5CEFC0F44098", "smiles": "CCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1"}, {"compound_id": "LB-A39DFC531566", "smiles": "Cc1ccc(C(=O)Nc2cc(-n3cnc(C(C)C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-53B373D80FC6", "smiles": "Cc1ccc(C(=O)Nc2cc(-n3cnc(C4CC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-4B05E852DFF9", "smiles": "Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)c1"}, {"compound_id": "LB-2AABF77F1D3E", "smiles": "Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-3CDE2DB573B9", "smiles": "Cc1ccc(C(=O)Nc2cc(-n3cnc4ccccc43)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-FDB2CA15C1F7", "smiles": "Cc1ccc(C(=O)Nc2cc(-n3cnc(-c4ccccc4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-AF086990AB5D", "smiles": "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1"}, {"compound_id": "LB-FF316F245614", "smiles": "Cc1cn(-c2cc(NC(=O)c3cccc(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1"}, {"compound_id": "LB-BF369209CAF1", "smiles": "COc1ccc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-486D1BD5384E", "smiles": "O=C(Nc1cc(-n2ccnc2)cc(C(F)(F)F)c1)c1cccc(C#Cc2cnc3cccnn23)c1"}, {"compound_id": "LB-16014FC3EB66", "smiles": "COc1ccc(C(=O)Nc2cc(-n3cnc(C4CC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-08E8455002B5", "smiles": "O=C(Nc1cc(-n2cnc(C3CC3)c2)cc(C(F)(F)F)c1)c1cccc(C#Cc2cnc3cccnn23)c1"}, {"compound_id": "LB-91102EF39050", "smiles": "CCCNc1ccc2ncc(-c3ccc4[nH]ncc4c3)n2n1"}, {"compound_id": "LB-0ACE6D6A35C1", "smiles": "CN(C)C/C=C/C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1.O=C(O)/C=C\\C(=O)O.O=C(O)/C=C\\C(=O)O"}, {"compound_id": "LB-33CC823BBFAA", "smiles": "Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1Nc1nc(-c2cccnc2)nc2c1cnn2C"}, {"compound_id": "LB-A7B90F0CDC84", "smiles": "Cc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1"}, {"compound_id": "LB-B96B2A519F94", "smiles": "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4cc(-c5cccnc5)ccn4)c3)cc(C(F)(F)F)c2)cn1"}, {"compound_id": "LB-F51031ACF1F8", "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccnn3C)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1"}, {"compound_id": "LB-08815C413AB2", "smiles": "COc1ccc(-c2cc(NC(=O)c3ccc(C)c(Nc4cc(-c5cccnc5)ccn4)c3)cc(C(F)(F)F)c2)cc1"}, {"compound_id": "LB-B2921941C20E", "smiles": "Cc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1"}, {"compound_id": "LB-51A3DD00710B", "smiles": "Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1"}, {"compound_id": "LB-DB9EEDCB8E6C", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1"}, {"compound_id": "LB-B9C9E34ED21D", "smiles": "Cc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cncnc2)ccn1"}, {"compound_id": "LB-69B502AB026D", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cc(-c2cncnc2)ccn1"}, {"compound_id": "LB-A19BCD14F95A", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cc(-c2ccc(F)nc2)ccn1"}, {"compound_id": "LB-04E1C579B277", "smiles": "COc1ccc(-c2ccnc(Nc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)c2)cn1"}, {"compound_id": "LB-0E9413F26520", "smiles": "C#CCO[C@@H]1[C@H](C)[C@@H](COS(=O)(=O)C=C)O[C@H]1n1nc(-c2ccc(C)cc2)c2c(N)ncnc21"}, {"compound_id": "LB-F54EAD418907", "smiles": "C#CCO[C@@H]1[C@H](C)[C@@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)O[C@H]1n1nc(-c2ccc(C)cc2)c2c(N)ncnc21"}, {"compound_id": "LB-CAA1A6A72098", "smiles": "CNc1ncc2cc(-c3cc(F)ccc3F)c(=O)n(CCCCN)c2n1"}, {"compound_id": "LB-99CE0A06A307", "smiles": "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4cccc(-c5cccnc5)c4)c3)cc(C(F)(F)F)c2)cn1"}, {"compound_id": "LB-4B1A71B55F5F", "smiles": "Cc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1Nc1cccc2c1C(=O)C(=O)N2C"}, {"compound_id": "LB-57F2FF1B19F9", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cccc2c1C(=O)C(=O)N2C"}, {"compound_id": "LB-CDC3C4E5482C", "smiles": "Cc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1"}, {"compound_id": "LB-1BDCD93E57AB", "smiles": "Cc1ccc(C(=O)Nc2cc(-c3c(C)noc3C)cc(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1"}, {"compound_id": "LB-DFE726ED41B1", "smiles": "Cc1cc(Nc2ncc(C)c(-c3cnn(CCC#N)c3)n2)sn1"}, {"compound_id": "LB-34794F022474", "smiles": "Cc1cc(Nc2ncc(C)c(N3CCC(CC#N)CC3)n2)sn1"}, {"compound_id": "LB-87091C79752E", "smiles": "Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)CC3)n2)sn1"}, {"compound_id": "LB-EE0BC3458C11", "smiles": "Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)C(C)C3)n2)sn1"}, {"compound_id": "LB-4B8997080D37", "smiles": "Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)[C@@H](C)C3)n2)sn1"}, {"compound_id": "LB-49B221E96DDE", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC4CCC(C3)N4CC#N)n2)sn1"}, {"compound_id": "LB-B7D470F8FEA5", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC4CCC(C3)N4CCC#N)n2)sn1"}, {"compound_id": "LB-779BF2E9E80F", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC4CCCC(C3)N4CC#N)n2)sn1"}, {"compound_id": "LB-10319DBFDA0B", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC4CCCC(C3)N4CCC#N)n2)sn1"}, {"compound_id": "LB-4F6980103E23", "smiles": "Cc1cnc(Nc2cnn(C)c2)nc1N1CC2CCCC(C1)N2CC#N"}, {"compound_id": "LB-080A09AE160E", "smiles": "Cc1cnc(Nc2cnn(C)c2)nc1N1CC2CCCC(C1)N2CCC#N"}, {"compound_id": "LB-F1519497D9A7", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(CCC#N)C3)n2)sn1"}, {"compound_id": "LB-49DC7B0F09CB", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(CC#N)C3)n2)sn1"}, {"compound_id": "LB-D5FCC71FA6D9", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(C4CC4)C3)n2)sn1"}, {"compound_id": "LB-567597322AEC", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(O)(C4CC4)C3)n2)sn1"}, {"compound_id": "LB-17BA20BFCF5D", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(OC4CC5(CC5)C4)C3)n2)sn1"}, {"compound_id": "LB-84882449A0C5", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCCC4)C3)n2)sn1"}, {"compound_id": "LB-47F005A34DFF", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCCCC4)C3)n2)sn1"}, {"compound_id": "LB-73A0DF94FCCF", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCN(C)CC4)C3)n2)sn1"}, {"compound_id": "LB-B771EDF87B55", "smiles": "Cc1cnc(Nc2cnn(C)c2)nc1N1CC(CC#N)(N2CCN(C)CC2)C1"}, {"compound_id": "LB-4E251E6A372C", "smiles": "Cc1cnc(Nc2cnn(C)c2)nc1-c1cnn([C@H](CC#N)C2CCCC2)c1"}, {"compound_id": "LB-487BF7072C36", "smiles": "COc1cc(-c2cnc3cc(OCCN4CCOCC4)ccn23)cc2c1C(=O)N(CC(F)(F)F)CC2"}, {"compound_id": "LB-9A53526B743C", "smiles": "CCN1CCN(CCCOc2cc3nccc(Oc4c(F)cc(NC(=O)NN5C(=O)CSC5c5ccc(F)cc5F)cc4F)c3cc2OC)CC1"}, {"compound_id": "LB-AEEE6C3FA9CC", "smiles": "CCOc1cc(N2CCN(C)CC2)ccc1Nc1ncc2cc(-c3cccc(NC(=O)c4cccc(C(F)(F)F)c4)c3)c(=O)n(C[C@H]3CCCO3)c2n1"}, {"compound_id": "LB-7F1FA847CDE2", "smiles": "CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(N)=O)c(OC)c2)cn1"}, {"compound_id": "LB-D09333F6C0E7", "smiles": "CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)OC)c(OC)c2)cn1"}, {"compound_id": "LB-C1FCCF06D8D1", "smiles": "CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(CO)c(OC)c2)cn1"}, {"compound_id": "LB-E0C01A899946", "smiles": "CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)O)c(OC)c2)cn1"}, {"compound_id": "LB-699C2F4DE7D3", "smiles": "CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NC)c(OC)c2)cn1"}, {"compound_id": "LB-83B8730C8263", "smiles": "CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC)c4)ccc32)cc1OC"}, {"compound_id": "LB-D200114B681E", "smiles": "CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NCC(F)(F)F)c(OC)c2)cn1"}, {"compound_id": "LB-F0217491E711", "smiles": "CCn1cc(-c2ccc3c(c2)ncn3-c2cc(OC)c(C(=O)NC3CC3)c(OC)c2)cn1"}, {"compound_id": "LB-C67A23055EB6", "smiles": "CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC)c4)ccc32)cc1OC(F)F"}, {"compound_id": "LB-CA893560B69D", "smiles": "CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc1OC"}, {"compound_id": "LB-7831C6A34B2A", "smiles": "CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCO)c4)ccc32)cc1OC"}, {"compound_id": "LB-1795CFEB922B", "smiles": "CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC(N)=O)c4)ccc32)cc1OC"}, {"compound_id": "LB-92C9F44DBAAD", "smiles": "CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CC#N)c4)ccc32)cc1OC"}, {"compound_id": "LB-2F1E56DE1B7C", "smiles": "CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(CCOC)c4)ccc32)cc1OC"}, {"compound_id": "LB-2FB7E4E3B24B", "smiles": "CCNC(=O)c1c(OC)cc(-n2cnc3cc(-c4cnn(C5CCOCC5)c4)ccc32)cc1OC"}, {"compound_id": "LB-BB2A815BF2B7", "smiles": "COc1cc(-n2cnc3cc(-c4cnn(C)c4)ccc32)cc(OC(F)F)c1C(=O)NC1CC1"}, {"compound_id": "LB-CD6EAF9DD50B", "smiles": "CCc1nnc(-c2c(OC)cc(-c3cnc4cc(-c5cnn(C)c5)ccn34)cc2OC)o1"}, {"compound_id": "LB-F4AA309A2A42", "smiles": "O=C(Nc1cn2cc(-c3ccccc3CCF)ccc2n1)[C@@H]1C[C@@H]1F"}, {"compound_id": "LB-34322A5F805E", "smiles": "O=C(Nc1cn2cc(-c3cccc(F)c3OCCF)ccc2n1)[C@@H]1C[C@@H]1F"}, {"compound_id": "LB-B72D93807396", "smiles": "Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\\c1ccc[nH]1"}, {"compound_id": "LB-90FAD9A90167", "smiles": "CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1"}, {"compound_id": "LB-CC6095AACE8A", "smiles": "Cc1ccc(NC(=O)c2cn(CCNS(=O)(=O)c3ccccc3)nn2)cc1Nc1nccc(-c2cccnc2)n1"}, {"compound_id": "LB-900F0FC94089", "smiles": "Cc1ccc(NC(=O)c2cn(CCNS(=O)(=O)c3ccc(F)cc3C)nn2)cc1Nc1nccc(-c2cccnc2)n1"}, {"compound_id": "LB-EF5CC64360F6", "smiles": "Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2cc(N3CCN(C(=O)OCCN4CCOCC4)CC3)ncn2)s1"}, {"compound_id": "LB-416D5AC914FA", "smiles": "C#CCN(C)C(=O)c1cncc(-c2cnc3[nH]cc(-c4cc(C=O)c(C#C)cc4OC)c3c2)c1"}, {"compound_id": "LB-9712462B6D4B", "smiles": "COc1cc(S(=O)(=O)F)ccc1-c1c[nH]c2ncc(-c3cncc(C(=O)N(C)C)c3)cc12"}, {"compound_id": "LB-812C0993271E", "smiles": "CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCOCC6)c5)c4)ccc32)CC1"}, {"compound_id": "LB-8CA9DC9E9461", "smiles": "CN1CCN([C@H]2CC(F)(F)c3cc(NC(=O)c4ccc(F)c(C#Cc5cncc(N6CCC6)c5)c4)ccc32)CC1"}, {"compound_id": "LB-F47A708FFD1F", "smiles": "COc1cc(-c2n[nH]c3ncc(-c4cccc(O)c4)cc23)cc(OC)c1OC"}, {"compound_id": "LB-C0631FA8CE60", "smiles": "COc1cc(-c2n[nH]c3ncc(-c4ccc(N)nc4)cc23)cc(OC)c1OC"}, {"compound_id": "LB-1AD9D022C41A", "smiles": "COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(NCCO)c4)cc23)cc(OC)c1OC"}, {"compound_id": "LB-CDA2817C6FFE", "smiles": "COc1cc(-c2n[nH]c3ncc(-c4ccc(C)c(N)c4)cc23)cc(OC)c1OC"}, {"compound_id": "LB-27F87D235B1F", "smiles": "COc1cc(-c2n[nH]c3ncc(-c4cccc(N)c4)cc23)cc(OC)c1OC"}, {"compound_id": "LB-BC00DF3C374B", "smiles": "COc1cc(-c2n[nH]c3ncc(-c4cccc5[nH]ncc45)cc23)cc(OC)c1OC"}, {"compound_id": "LB-5856FE48BA55", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2S(=O)(=O)c2ccc(-c3ccnc(N4CCOCC4)c3)cc21"}, {"compound_id": "LB-CA5A3E99EB9C", "smiles": "O=C1Nc2cc(CO)ccc2Nc2ccc(-c3ccnc(N4CCOCC4)c3)cc21"}, {"compound_id": "LB-42700CD81230", "smiles": "O=C1Nc2cc(CO)ccc2Oc2ccc(-c3ccnc(N4CCOCC4)c3)cc21"}, {"compound_id": "LB-F47767F61EFA", "smiles": "CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2N3)c1"}, {"compound_id": "LB-19D6F274FCDF", "smiles": "O=C1Nc2cc(OCC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCOCC4)c3)cc21"}, {"compound_id": "LB-91CD1EFA1202", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2[S+]([O-])c2ccc(-c3ccnc(N4CCOCC4)c3)cc21"}, {"compound_id": "LB-8B45DFB89635", "smiles": "CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1"}, {"compound_id": "LB-790AC958F02D", "smiles": "N#Cc1ccc2c(c1)NC(=O)c1cc(-c3ccnc(N4CCOCC4)c3)ccc1O2"}, {"compound_id": "LB-AC6071F2E353", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Nc2ccc(-c3cccc(C(=O)N4CCOCC4)c3)cc21"}, {"compound_id": "LB-E385A5466F9E", "smiles": "CNS(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1"}, {"compound_id": "LB-57FEE83EAFC8", "smiles": "CC(C)(O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1"}, {"compound_id": "LB-D0E6397B9A17", "smiles": "CN(C)S(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1"}, {"compound_id": "LB-ED51175F8405", "smiles": "CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cc1"}, {"compound_id": "LB-FCAE3B7B80DF", "smiles": "CS(=O)(=O)Nc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2N3)cc1"}, {"compound_id": "LB-D3A6D1668D63", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccc(CN4CCOCC4)s3)cc21"}, {"compound_id": "LB-3FCE9C62A611", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccc4[nH]ncc4c3)cc21"}, {"compound_id": "LB-5359CC6AE916", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnc4ccnn4c3)cc21"}, {"compound_id": "LB-7C03EE67F82F", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(-c4ccn[nH]4)c3)cc21"}, {"compound_id": "LB-2FFAB6849494", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Sc2ccc(-c3ccnc(N4CCOCC4)c3)cc21"}, {"compound_id": "LB-663FEBB20B5D", "smiles": "O=C1Nc2cc(OCCC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCOCC4)c3)cc21"}, {"compound_id": "LB-5223B2478E3C", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(C(=O)N4CCOCC4)c3)cc21"}, {"compound_id": "LB-D9002D289CCF", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(S(=O)(=O)NCCO)c3)cc21"}, {"compound_id": "LB-EBFC9C784A87", "smiles": "CC(=O)NCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)s1"}, {"compound_id": "LB-935509703512", "smiles": "O=C(NCCO)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2N3)c1"}, {"compound_id": "LB-6E3ACB7A313A", "smiles": "COc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cc1O"}, {"compound_id": "LB-6BC3FAD1AAC7", "smiles": "N#CCCn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1"}, {"compound_id": "LB-2EC1B239DAA0", "smiles": "CC(C)(O)Cn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1"}, {"compound_id": "LB-84EC1F793DF0", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(B(O)O)c3)cc21"}, {"compound_id": "LB-51E1D9C48592", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCNCC4)c3)cc21"}, {"compound_id": "LB-80677607105C", "smiles": "CC(=O)c1csc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1"}, {"compound_id": "LB-EFCB7A6DC11E", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccc(CN4CCNCC4)s3)cc21"}, {"compound_id": "LB-35E1B7F88952", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccncc3)cc21"}, {"compound_id": "LB-9936E16985DF", "smiles": "NS(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1"}, {"compound_id": "LB-0CC3CE268B10", "smiles": "Nc1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)ccn1"}, {"compound_id": "LB-985CEB2ADCBF", "smiles": "CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)CNc2cc(OC(F)(F)F)ccc2O3)c1"}, {"compound_id": "LB-8C6A2301EB13", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Nc2ccc(-c3cccc(C(=O)N4CCNCC4)c3)cc21"}, {"compound_id": "LB-39A182A0A482", "smiles": "CN1CCN(c2cc(-c3ccc4c(c3)C(=O)Nc3cc(OC(F)(F)F)ccc3O4)ccn2)CC1"}, {"compound_id": "LB-DAC62F42AF1A", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnn(C4COC4)c3)cc21"}, {"compound_id": "LB-C612E915056C", "smiles": "CC(C)(CO)n1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1"}, {"compound_id": "LB-E4D39F3364B4", "smiles": "O=C1Nc2cc(C(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CCOCC4)c3)cc21"}, {"compound_id": "LB-7E7344C6FBE8", "smiles": "O=C(NCCN1CCOCC1)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2N3)c1"}, {"compound_id": "LB-F261CB40041F", "smiles": "CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)Oc2ccc(OC(F)(F)F)cc2NC3=O)c1"}, {"compound_id": "LB-3EAFC4FFBF6B", "smiles": "O=C(NCCO)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1"}, {"compound_id": "LB-BE3A6EEA2A67", "smiles": "CN(C)CCn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1"}, {"compound_id": "LB-D37D3ECE1C53", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnn(CCN4CCOCC4)c3)cc21"}, {"compound_id": "LB-B9909E937D86", "smiles": "CN(C)CCNC(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2N3)c1"}, {"compound_id": "LB-47919DECD488", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(CCCB(O)O)cc21"}, {"compound_id": "LB-B990EE06105F", "smiles": "NC(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2N3)c1"}, {"compound_id": "LB-7C8D4EF9CB78", "smiles": "N#CCn1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)cn1"}, {"compound_id": "LB-B21D604F3E2F", "smiles": "CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)C(N)=Nc2cc(OC(F)(F)F)ccc2O3)c1"}, {"compound_id": "LB-A720E978250F", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Nc2ccc(-c3cn[nH]c3)cc21"}, {"compound_id": "LB-C80FA505B016", "smiles": "NC(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)c1"}, {"compound_id": "LB-95ABD9F11742", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(B(O)O)cc21"}, {"compound_id": "LB-5B70882BC4B9", "smiles": "NCCNC(=O)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2N3)c1"}, {"compound_id": "LB-E34326601B87", "smiles": "NCc1ccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)s1"}, {"compound_id": "LB-67AAB06DC987", "smiles": "CN1C(=O)c2ccc(-c3cccc(NS(C)(=O)=O)c3)cc2Oc2ccc(OC(F)(F)F)cc21"}, {"compound_id": "LB-F72B308C85E7", "smiles": "CN1C(=O)c2cc(-c3cccc(N(C)S(C)(=O)=O)c3)ccc2Oc2ccc(OC(F)(F)F)cc21"}, {"compound_id": "LB-589915E62A10", "smiles": "CN1CCN(C(=O)c2cccc(-c3ccc4c(c3)C(=O)Nc3cc(OC(F)(F)F)ccc3O4)c2)CC1"}, {"compound_id": "LB-89849847E7D5", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(CO)c3)cc21"}, {"compound_id": "LB-534B4A431699", "smiles": "CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)C(=O)Nc2cc(-c4ccc(OC(F)(F)F)cc4)ccc2O3)c1"}, {"compound_id": "LB-62F50BB1924A", "smiles": "CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)C(=O)Nc2cc(CO)ccc2O3)c1"}, {"compound_id": "LB-204001DC3666", "smiles": "CN1C(=O)c2ccc(-c3cccc(N(C)S(C)(=O)=O)c3)cc2Oc2ccc(OC(F)(F)F)cc21"}, {"compound_id": "LB-4D1A12E82480", "smiles": "CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)Oc2ccc(OC(F)(F)F)cc2C(=O)N3)c1"}, {"compound_id": "LB-0FA09673A96B", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cnn(CCO)c3)cc21"}, {"compound_id": "LB-113442520896", "smiles": "CS(=O)(=O)Nc1cccc(-c2ccc3c(c2)Oc2cc(OC(F)(F)F)ccc2NC3=O)c1"}, {"compound_id": "LB-95E3A5B551D3", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(CCB(O)O)cc21"}, {"compound_id": "LB-2B0933DAB724", "smiles": "CN1C(=O)c2cc(-c3cccc(NS(C)(=O)=O)c3)ccc2Oc2ccc(OC(F)(F)F)cc21"}, {"compound_id": "LB-5DE1F4EFFDFB", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc4[nH]ccc34)cc21"}, {"compound_id": "LB-F691640E2BA2", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(OCCO)n3)cc21"}, {"compound_id": "LB-4CC55B5229D2", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(OCCO)c3)cc21"}, {"compound_id": "LB-84EBC3D88312", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CC[C@H](O)C4)c3)cc21"}, {"compound_id": "LB-40B7C4208B98", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(N4CC[C@H](O)C4)n3)cc21"}, {"compound_id": "LB-496E3A41632E", "smiles": "CN(CCO)c1cc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)ccn1"}, {"compound_id": "LB-E2B5B76AF1E6", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3ccnc(N4CC[C@@H](O)C4)c3)cc21"}, {"compound_id": "LB-B111DE6AE8F7", "smiles": "O=C1Nc2cc(OC(F)(F)F)ccc2Oc2ccc(-c3cccc(N4CC[C@@H](O)C4)n3)cc21"}, {"compound_id": "LB-4D12ABB6FA95", "smiles": "CN(CCO)c1cccc(-c2ccc3c(c2)C(=O)Nc2cc(OC(F)(F)F)ccc2O3)n1"}, {"compound_id": "LB-15FC66485F50", "smiles": "Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1"}, {"compound_id": "LB-40D1C95C1AB2", "smiles": "Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1"}, {"compound_id": "LB-9DE5A03131C0", "smiles": "C#Cc1cc(OC)c(-c2ccc3nc(NC(=O)NCCO)sc3c2)cc1C=O"}, {"compound_id": "LB-C7E1A88CBC0E", "smiles": "Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C"}, {"compound_id": "LB-572765BF602A", "smiles": "COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl"}]}

+ {"board": "ABL1", "n": 199, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-BA5A0692E3CC", "smiles": "CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)cc12"}, {"compound_id": "LB-93C2A7075D28", "smiles": "CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncncc5c4)cc3)cc2C(F)(F)F)CC1"}, {"compound_id": "LB-40A2963DBBA7", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncncc4c3)cc2)n(-c2ccc3ncccc3c2)n1"}, {"compound_id": "LB-52BC3312D551", "smiles": "CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5ncccc5c4)cc3)cc2C(F)(F)F)CC1"}, {"compound_id": "LB-0ED971341660", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4ncccc4c3)cc2)n(-c2ccc3ncccc3c2)n1"}, {"compound_id": "LB-357DFA828735", "smiles": "CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccc5cccnc5c4)cc3)cc2C(F)(F)F)CC1"}, {"compound_id": "LB-3002A2D5F361", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccc4cccnc4c3)cc2)n(-c2ccc3ncccc3c2)n1"}, {"compound_id": "LB-0B674A3EE208", "smiles": "CO[C@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1"}, {"compound_id": "LB-C42FA7BD0D0D", "smiles": "O=C(c1ccc(/C=C/c2n[nH]c3ccccc23)cc1)N1CCNCC1"}, {"compound_id": "LB-D26E1C22F612", "smiles": "CC(C)c1cc(CNc2nc(Nc3cc(C4CC4)[nH]n3)cc(N3CCN(C)CC3)n2)on1"}, {"compound_id": "LB-60B8FB585EFD", "smiles": "CN1CCN(Cc2ccc(C(=O)Nc3ccc(CC(=O)Nc4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1"}, {"compound_id": "LB-47C75F3F7F39", "smiles": "CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C(=O)c2cccc(OCCCOCC(=O)N3CCN(c4cc(Nc5ncc(C(=O)Nc6c(C)cccc6Cl)s5)nc(C)n4)CC3)c2)cs1)C1CCCCC1"}, {"compound_id": "LB-6B69637E80C1", "smiles": "Fc1ccc(CNc2ncnc3c2cnn3CC(Cl)c2ccc(Cl)cc2)cc1"}, {"compound_id": "LB-7EE1AA12917D", "smiles": "Clc1ccc(C(Cl)Cn2ncc3c(NCc4ccncc4)ncnc32)cc1"}, {"compound_id": "LB-0D1B20D057DE", "smiles": "CC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1"}, {"compound_id": "LB-03288A52B2E8", "smiles": "Cc1ccc(C(=O)Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc1Nc1nccc(-c2cccnc2)n1"}, {"compound_id": 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"LB-5CEFC0F44098", "smiles": "CCc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1"}, {"compound_id": "LB-A39DFC531566", "smiles": "Cc1ccc(C(=O)Nc2cc(-n3cnc(C(C)C)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-53B373D80FC6", "smiles": "Cc1ccc(C(=O)Nc2cc(-n3cnc(C4CC4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-4B05E852DFF9", "smiles": "Cc1ccn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)c1"}, {"compound_id": "LB-2AABF77F1D3E", "smiles": "Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-3CDE2DB573B9", "smiles": "Cc1ccc(C(=O)Nc2cc(-n3cnc4ccccc43)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-FDB2CA15C1F7", "smiles": "Cc1ccc(C(=O)Nc2cc(-n3cnc(-c4ccccc4)c3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-AF086990AB5D", "smiles": "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc(C(F)(F)F)c2)cn1"}, {"compound_id": "LB-FF316F245614", "smiles": 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{"compound_id": "LB-B96B2A519F94", "smiles": "Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4cc(-c5cccnc5)ccn4)c3)cc(C(F)(F)F)c2)cn1"}, {"compound_id": "LB-F51031ACF1F8", "smiles": "Cc1ccc(C(=O)Nc2cc(-c3ccnn3C)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1"}, {"compound_id": "LB-08815C413AB2", "smiles": "COc1ccc(-c2cc(NC(=O)c3ccc(C)c(Nc4cc(-c5cccnc5)ccn4)c3)cc(C(F)(F)F)c2)cc1"}, {"compound_id": "LB-B2921941C20E", "smiles": "Cc1ccc(C(=O)Nc2cc(N(C)CCN(C)C)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1"}, {"compound_id": "LB-51A3DD00710B", "smiles": "Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1"}, {"compound_id": "LB-DB9EEDCB8E6C", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1"}, {"compound_id": "LB-B9C9E34ED21D", "smiles": "Cc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cncnc2)ccn1"}, {"compound_id": "LB-69B502AB026D", "smiles": "Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1Nc1cc(-c2cncnc2)ccn1"}, {"compound_id": "LB-A19BCD14F95A", "smiles": 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"Cc1ccc(C(=O)Nc2cc(-c3cnn(C)c3)cc(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1"}, {"compound_id": "LB-1BDCD93E57AB", "smiles": "Cc1ccc(C(=O)Nc2cc(-c3c(C)noc3C)cc(C(F)(F)F)c2)cc1NC(=O)c1cnc2[nH]ccc2c1"}, {"compound_id": "LB-DFE726ED41B1", "smiles": "Cc1cc(Nc2ncc(C)c(-c3cnn(CCC#N)c3)n2)sn1"}, {"compound_id": "LB-34794F022474", "smiles": "Cc1cc(Nc2ncc(C)c(N3CCC(CC#N)CC3)n2)sn1"}, {"compound_id": "LB-87091C79752E", "smiles": "Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)CC3)n2)sn1"}, {"compound_id": "LB-EE0BC3458C11", "smiles": "Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)C(C)C3)n2)sn1"}, {"compound_id": "LB-4B8997080D37", "smiles": "Cc1cc(Nc2ncc(C)c(N3CCN(CC#N)[C@@H](C)C3)n2)sn1"}, {"compound_id": "LB-49B221E96DDE", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC4CCC(C3)N4CC#N)n2)sn1"}, {"compound_id": "LB-B7D470F8FEA5", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC4CCC(C3)N4CCC#N)n2)sn1"}, {"compound_id": "LB-779BF2E9E80F", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC4CCCC(C3)N4CC#N)n2)sn1"}, {"compound_id": "LB-10319DBFDA0B", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC4CCCC(C3)N4CCC#N)n2)sn1"}, {"compound_id": "LB-4F6980103E23", "smiles": "Cc1cnc(Nc2cnn(C)c2)nc1N1CC2CCCC(C1)N2CC#N"}, {"compound_id": "LB-080A09AE160E", "smiles": "Cc1cnc(Nc2cnn(C)c2)nc1N1CC2CCCC(C1)N2CCC#N"}, {"compound_id": "LB-F1519497D9A7", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(CCC#N)C3)n2)sn1"}, {"compound_id": "LB-49DC7B0F09CB", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(CC#N)C3)n2)sn1"}, {"compound_id": "LB-D5FCC71FA6D9", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(C4CC4)C3)n2)sn1"}, {"compound_id": "LB-567597322AEC", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(O)(C4CC4)C3)n2)sn1"}, {"compound_id": "LB-17BA20BFCF5D", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(OC4CC5(CC5)C4)C3)n2)sn1"}, {"compound_id": "LB-84882449A0C5", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCCC4)C3)n2)sn1"}, {"compound_id": "LB-47F005A34DFF", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCCCC4)C3)n2)sn1"}, {"compound_id": "LB-73A0DF94FCCF", "smiles": "Cc1cc(Nc2ncc(C)c(N3CC(CC#N)(N4CCN(C)CC4)C3)n2)sn1"}, {"compound_id": 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data/ache_test.json CHANGED Viewed

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data/alk_test.json CHANGED Viewed

@@ -1 +1 @@

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"CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21"}, {"compound_id": "LB-11E6B81625AD", "smiles": "Cc1cc(-c2cccnc2)n[nH]1"}, {"compound_id": "LB-704E77C69CF9", "smiles": "Cc1cc(-c2cc(C(F)(F)F)ccc2O[C@H]2C[C@@]2(CN)c2ccc(F)cc2F)n[nH]1"}, {"compound_id": "LB-8AD72EEFF53A", "smiles": "COC(=O)c1c(C)[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc12"}, {"compound_id": "LB-246C0DFDCA07", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)OC)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-A87E95848008", "smiles": "Cc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)N1CCC(C)CC1"}, {"compound_id": "LB-49FBBDC6559F", "smiles": "Cc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)N1CCOCC1"}, {"compound_id": "LB-95DB6B1535F4", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(C)CC4)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-14BCC2C91DC4", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(O)CC4)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-5F754B4395EA", "smiles": 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{"compound_id": "LB-63E55730C3F9", "smiles": "COc1cc(N2CCC3(CC2)CNC3)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-C55B921D62C0", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-A19CA7125AAD", "smiles": "COc1cc(C2CCC3(CC2)CCN(C)CC3)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-4846A2F302DA", "smiles": "CN1CCC2(CC1)CCN(c1ccc(Nc3ncc(Cl)c(Nc4ccccc4P(C)(C)=O)n3)c(OC(F)F)c1)CC2"}, {"compound_id": "LB-45AE4463C278", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)c(F)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-7E04C2CCD50A", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)c(Cl)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-6AFB39676126", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-5D6D9D4B96CF", "smiles": "COc1cc(N2CCC3(CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(F)cc2P(C)(C)=O)n1"}, {"compound_id": "LB-803099875E65", "smiles": 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"LB-7C66568B122C", "smiles": "COc1ccc2cc(-c3nc4ccc(OC)cc4s3)c(=O)oc2c1"}, {"compound_id": "LB-EF966E9F40E7", "smiles": "Cc1ccc(S(=O)(=O)n2cc(Cc3cc(C)c(O)c(C)c3)c3ccccc32)cc1"}, {"compound_id": "LB-A15BED8DC283", "smiles": "Cc1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1Nc1ccc2c(c1)NC(=O)/C2=C\\c1ccc[nH]1"}, {"compound_id": "LB-F0A273F30CE0", "smiles": "CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12"}, {"compound_id": "LB-CB279BAF4419", "smiles": "CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1"}, {"compound_id": "LB-9BA59E951D51", "smiles": "[O-][S+](c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12"}, {"compound_id": "LB-5F3C4DE01642", "smiles": "CCc1cc2c(cc1-c1ccn(CCCN(C)C)n1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O"}, {"compound_id": "LB-02BF4F1803F7", "smiles": "Fc1ccc(Cl)c(COCC2Cc3cn4ncnc(-c5cnn(C6CCNCC6)c5)c4c3C2)c1Cl"}, {"compound_id": "LB-90887665A71C", "smiles": "c1coc(COCC2Cc3cn4ncnc(-c5cnn(C6CCNCC6)c5)c4c3C2)c1"}, {"compound_id": "LB-7ABABA2AEE84", "smiles": "c1cncc(COCC2Cc3cn4ncnc(-c5cnn(C6CCNCC6)c5)c4c3C2)c1"}, {"compound_id": "LB-6C658FAB7E2A", "smiles": "Clc1ncccc1COCC1Cc2cn3ncnc(-c4cnn(C5CCNCC5)c4)c3c2C1"}, {"compound_id": "LB-F162CCC8E308", "smiles": "CN1CCc2ccc(COCC3Cc4cn5ncnc(-c6cnn(C7CCNCC7)c6)c5c4C3)cc21"}, {"compound_id": "LB-3A28667D78A6", "smiles": "C[C@@H](Oc1cc(C(=O)Nc2ccc(=O)n(C)c2)nnc1N)c1c(Cl)ccc(F)c1Cl"}, {"compound_id": "LB-92B341AC92B3", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(c2)[C@@H](C)CNCC3)ncc1Cl"}, {"compound_id": "LB-4CB8A998B583", "smiles": "CCCC[C@H]1CNCCc2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)cc21"}, {"compound_id": "LB-318F92D565BB", "smiles": "COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)C(C)C)c3[nH]ccc3n1)N(C(=O)CN(C)C)CC2"}, {"compound_id": "LB-921CC90BA742", "smiles": "CC1(C)COc2ccc(F)cc2CN2c3nc4c(cnn4cc3OC[C@H]2C(F)F)C(=O)N1"}, {"compound_id": "LB-E466C1682C92", "smiles": "CC(C)NC(=O)[C@H]1CC[C@@H](n2/c(=N/C(=O)c3ccccc3)[nH]c3cc(/C=C/C(=O)NO)ccc32)CC1"}, {"compound_id": "LB-FB43E8E0FDCC", "smiles": "COc1cc(-n2cccc2CN2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(C)(=O)=O)n1"}, {"compound_id": "LB-D1F75A2CAF92", "smiles": "O=C(Nc1n[nH]c2ncc(S(=O)(=O)c3cccc(F)c3)cc12)c1ccc(N2CCOCC2)cc1"}, {"compound_id": "LB-2147642358E5", "smiles": "CN(C)c1ccc(C(=O)Nc2n[nH]c3ncc(S(=O)(=O)c4cccc(F)c4)cc23)cc1"}, {"compound_id": "LB-3A65DE6F0279", "smiles": "C[C@H]1Nc2ccn3ncc(c3n2)C(=O)NC[C@@H](CF)Oc2ccc(F)cc21"}, {"compound_id": "LB-B31280C806E4", "smiles": "C[C@H]1Nc2ccn3ncc(c3n2)C(=O)N[C@@]2(C)CC3=CC(F)=CC1C3O2"}, {"compound_id": "LB-69DE7FD50899", "smiles": "CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)Nc3ccccc3N)cc2)ncc1Cl"}, {"compound_id": "LB-8F9843BCE4A0", "smiles": "COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1nc2c(c(Nc3ccccc3S(=O)(=O)NC(C)C)n1)CCN2"}, {"compound_id": "LB-47E1991161D3", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1=CCN(C2CCOCC2)CC1"}, {"compound_id": "LB-8768EDEC8173", "smiles": "Cc1cc(F)cc(Nc2ncc(Nc3ccccc3)cc2C(N)=O)c1"}, {"compound_id": "LB-3D38A742002D", "smiles": "Cc1cc(F)cc(Nc2ncc(Nc3ccc(C)c(C)c3)cc2C(N)=O)c1"}, {"compound_id": "LB-9D5EF495B3FE", "smiles": "Cc1cc(F)cc(Nc2ncc(Nc3ccc(C#N)cc3)cc2C(N)=O)c1"}, {"compound_id": "LB-785C0C534059", "smiles": "Cc1cc(F)cc(Nc2ncc(Nc3cccc(C#N)c3)cc2C(N)=O)c1"}, {"compound_id": "LB-587618DFC07D", "smiles": "Cc1cc(C)cc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)c1"}, {"compound_id": "LB-4B2C74271215", "smiles": "Cc1cc(F)cc(Nc2ncc(Nc3ccc(F)cc3F)cc2C(N)=O)c1"}, {"compound_id": "LB-AFC0DE4F6C4E", "smiles": "COc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)cc1"}, {"compound_id": "LB-97619A3CC7B9", "smiles": "Cc1cc(F)cc(Nc2ncc(Nc3ccc(SC(F)(F)F)cc3)cc2C(N)=O)c1"}, {"compound_id": "LB-B81C47CA7D09", "smiles": "Cc1cc(F)cc(Nc2ncc(Nc3ccc(-c4ccco4)cc3)cc2C(N)=O)c1"}, {"compound_id": "LB-EA7CA1696057", "smiles": "Cc1cc(F)cc(Nc2ncc(Nc3ccc(C(C)(C)C)cc3)cc2C(N)=O)c1"}, {"compound_id": "LB-AB8587A99029", "smiles": "Cc1cc(F)cc(Nc2ncc(Nc3ccc(C(F)(F)F)cc3)cc2C(N)=O)c1"}, {"compound_id": "LB-185A134D4193", "smiles": "Cc1cc(F)cc(Nc2ncc(Nc3ccccc3Cl)cc2C(N)=O)c1"}, {"compound_id": "LB-6AB99B836C1F", "smiles": "CCCc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)cc1"}, {"compound_id": "LB-8CFC050E2071", "smiles": "Cc1cc(F)cc(Nc2ncc(Nc3ccc(Oc4ccccc4)cc3)cc2C(N)=O)c1"}, {"compound_id": "LB-FD3CD415EA54", "smiles": "COc1ccc(Nc2cnc(Nc3cc(C)cc(F)c3)c(C(N)=O)c2)c(F)c1"}, {"compound_id": "LB-DC9EF66BEC02", "smiles": "Cc1cc(F)cc(Nc2ncccc2C(N)=O)c1"}, {"compound_id": "LB-1580B4A6C331", "smiles": "COc1ccc(C(=O)/C=C/C(=O)N2CCC(n3cc(-c4cnc(N)c(O[C@H](C)c5c(Cl)ccc(F)c5Cl)c4)cn3)CC2)cc1"}, {"compound_id": "LB-95BEBE30687B", "smiles": "COc1ccc(C(=O)CCC(=O)N2CCC(n3cc(-c4cnc(N)c(O[C@H](C)c5c(Cl)ccc(F)c5Cl)c4)cn3)CC2)cc1"}, {"compound_id": "LB-B9F19E074DEE", "smiles": "COc1ccc(C(=O)/C=C/C(=O)N2CCC(c3cc(OC(C)C)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)cc3C)CC2)cc1"}, {"compound_id": "LB-B87194F34CDC", "smiles": "COc1ccc(C(=O)CCC(=O)N2CCC(c3cc(OC(C)C)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)cc3C)CC2)cc1"}, {"compound_id": "LB-4AA45A866915", "smiles": "COc1ccc(C(=O)/C=C/C(=O)N2CCN(C3CCN(c4ccc(Nc5ncc(Cl)c(Nc6ccccc6P(C)(C)=O)n5)c(OC)c4)CC3)CC2)cc1"}, {"compound_id": "LB-D14850EBCCB6", "smiles": "COc1ccc(C(=O)CCC(=O)N2CCN(C3CCN(c4ccc(Nc5ncc(Cl)c(Nc6ccccc6P(C)(C)=O)n5)c(OC)c4)CC3)CC2)cc1"}, {"compound_id": "LB-AD1CBAE16190", "smiles": "CCc1cc2c(cc1N1CCC(N3CCN(C(=O)/C=C/C(=O)c4ccc(OC)cc4)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O"}, {"compound_id": "LB-4432857396A8", "smiles": "CCc1cc2c(cc1N1CCC(N3CCN(C(=O)CCC(=O)c4ccc(OC)cc4)CC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O"}, {"compound_id": "LB-11E29BBCF1F6", "smiles": "Clc1ccc(-c2cn3cccc(COc4nnc5ccc(Cl)nn45)c3n2)c(Cl)c1"}, {"compound_id": "LB-6EC4EB160D20", "smiles": "Clc1ccc(Cl)c(-c2cn3cccc(COc4nnc5ccc(Cl)nn45)c3n2)c1"}, {"compound_id": "LB-F5D4120E5080", "smiles": "COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1"}, {"compound_id": "LB-2E9EC8ED597F", "smiles": "COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}]}

+ {"board": "ALK", "n": 153, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-D5D41C58EBF0", "smiles": "CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1"}, {"compound_id": "LB-A84CB315AD56", "smiles": "Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O"}, {"compound_id": "LB-D364874D0CB2", "smiles": "CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN(C)C)n[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-3755F5994067", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN(C)C)n[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-59C012E66339", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-F6B4A1CDE4E2", "smiles": "CCN(CC)CC(=O)Nc1n[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)ccc12"}, {"compound_id": "LB-6D77F2532421", "smiles": "CC(C)S(=O)(=O)c1ccccc1Nc1nc(Nc2ccc3c(NC(=O)CN4CCCC4)n[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-0BA1FC628987", "smiles": "Cc1nc(-c2ccccc2Nc2nc(Nc3ccc(CN4CCN(C)CC4)cc3)ncc2Cl)n[nH]1"}, {"compound_id": "LB-74EE6AC68C09", "smiles": "CC1(C)c2cc(OCCN3CCOCC3)ccc2C(=O)c2c1oc1cc(C#Cc3cc(OCC4CC4)ccn3)ccc21"}, {"compound_id": "LB-11E6B81625AD", "smiles": "Cc1cc(-c2cccnc2)n[nH]1"}, {"compound_id": "LB-704E77C69CF9", "smiles": "Cc1cc(-c2cc(C(F)(F)F)ccc2O[C@H]2C[C@@]2(CN)c2ccc(F)cc2F)n[nH]1"}, {"compound_id": "LB-8AD72EEFF53A", "smiles": "COC(=O)c1c(C)[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc12"}, {"compound_id": "LB-246C0DFDCA07", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)OC)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-A87E95848008", "smiles": "Cc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)N1CCC(C)CC1"}, {"compound_id": "LB-49FBBDC6559F", "smiles": "Cc1[nH]c2cc(Nc3ncc(Cl)c(Nc4ccccc4NS(C)(=O)=O)n3)ccc2c1C(=O)N1CCOCC1"}, {"compound_id": "LB-95DB6B1535F4", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(C)CC4)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-14BCC2C91DC4", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N4CCC(O)CC4)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-5F754B4395EA", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc3c(C(=O)N(C)C)c(C)[nH]c3c2)ncc1Cl"}, {"compound_id": "LB-A51C7AD32755", "smiles": "Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)CCCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)NCc2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1"}, {"compound_id": "LB-5CC879BE8E97", "smiles": "COc1ccc(-c2ccc3[nH]c4nccc(/C=C/c5ccccc5)c4c3c2)cc1"}, {"compound_id": "LB-42B7514043E6", "smiles": "C[N+]1(C)CCN(c2ccc(-c3ccc4[nH]c5nccc(C#Cc6ccccc6C(F)(F)F)c5c4c3)cc2)CC1"}, {"compound_id": "LB-D7B506881E86", "smiles": "CN1CCN(c2ccc(-c3ccc4[nH]c5nccc(Nc6cccc([N+](=O)[O-])c6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-A41AE3106AB7", "smiles": "CC(C)S(=O)(=O)c1ccccc1Nc1ccnc2[nH]c3ccc(-c4ccc(N5CCN(C)CC5)cc4)cc3c12"}, {"compound_id": "LB-789F9D4A3C87", "smiles": "CC(C)(C)OC(=O)N1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-98EC3AC26760", "smiles": "C#CCN1CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-378DE3EF006E", "smiles": "C[N+]1(CC(=O)O)CCN(c2ccc(-c3ccc4[nH]c5nccc(-c6ccc(Cc7ccccc7)cc6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-489BFA2F5CE8", "smiles": "C(=C/c1ccnc2[nH]c3ccccc3c12)\\c1ccccc1"}, {"compound_id": "LB-9F3E92B6F394", "smiles": "CN1CCN(C(=O)c2ccc(-c3ccc4[nH]c5nccc(/C=C/c6ccccc6)c5c4c3)cc2)CC1"}, {"compound_id": "LB-D5E4C56E4CDB", "smiles": "COc1cc(CN2CCN(c3ccc(-c4ccc5[nH]c6nccc(-c7ccc(Cc8ccccc8)cc7)c6c5c4)cc3)CC2)cc(OC)c1OC"}, {"compound_id": "LB-BABE34CB47BB", "smiles": "C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1OCC(C)(C)NC4=O"}, {"compound_id": "LB-D3FB02237A90", "smiles": "C[C@@H]1COc2cn3ncc4c3nc2N1Cc1ccc(F)cc1O[C@@H](C)CNC4=O"}, {"compound_id": "LB-003E375DCE98", "smiles": "COc1cc(N2CCC3(CCNCC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-A82CF6C5D419", "smiles": "COc1cc(N2CCC3(CNC3)C2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": 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data/braf_test.json CHANGED Viewed

@@ -1 +1 @@

- {"board": "BRAF", "n": 183, "compounds": [{"compound_id": "LB-3360F2C53802", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-210284127737", "smiles": "Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-BA3412E27295", "smiles": "CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F"}, {"compound_id": "LB-06F7EC055468", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F"}, {"compound_id": "LB-657389152610", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCOCCOCCOCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F"}, {"compound_id": "LB-21E8C37D149F", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCCCCCOCCCCCOCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F"}, {"compound_id": 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"Nc1nccc(-c2sc(C3CCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-B5C082ABA7E6", "smiles": "Nc1nccc(-c2sc(C3CCCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-7681CD64CC48", "smiles": "Nc1nccc(-c2sc(C3CNCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-25241716FE9C", "smiles": "CC(C)(C)c1nc(-c2cc(Cl)cc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(N)n2)s1"}, {"compound_id": "LB-B46E9A5FBE76", "smiles": "Nc1nccc(-c2sc(C3COCCN3)nc2-c2cc(Cl)cc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-06453D7FB873", "smiles": "Nc1nccc(-c2sc(C3CCN(C4CC4)CC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-29BF66287B25", "smiles": "Nc1nccc(-c2sc(C3CCCNC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-44B5160F136C", "smiles": "Nc1nccc(-c2sc(C3COCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-B2151F2425FE", "smiles": "NCCCc1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(N)n2)s1"}, {"compound_id": "LB-12AD5F8B1E01", "smiles": "CC(=O)Nc1nccc(-c2sc(CCCN)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-43EA07B454D5", "smiles": "CCN(C)S(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(N)n2)c1"}, {"compound_id": "LB-93EC1A749329", "smiles": "C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccnn3C)cc12"}, {"compound_id": "LB-578E7E027021", "smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1"}, {"compound_id": "LB-6BCD439F263B", "smiles": "C=CC(=O)N1CCC(Oc2n[nH]c3ncc(-c4cn(-c5c(F)ccc(NS(=O)(=O)c6ccccc6)c5F)nn4)cc23)C1"}, {"compound_id": "LB-76E1FF2A2A2C", "smiles": "O=C(Nc1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-AE6290A02676", "smiles": "COc1ccc(NC(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-6E8CABF185E8", "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-7EE1874D2F91", "smiles": "O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": 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"Cc1c(Nc2cc(F)cc(NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-FA10A1A241CE", "smiles": "CCS(=O)(=O)Nc1ncc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-7E1D82D20E03", "smiles": "CCCS(=O)(=O)Nc1cc(C)cc(Nc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-94DCC938DDF3", "smiles": "Cc1c(Nc2c(F)cnc(NS(=O)(=O)CC3CC3)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-51AD5381E0B3", "smiles": "CCCS(=O)(=O)Nc1cc(Cl)cc(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-30A28668A129", "smiles": "Cc1c(Nc2c(F)ccc(NS(=O)(=O)c3ccccc3)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-2F4343AB1379", "smiles": "CCCS(=O)(=O)Nc1cccc(Nc2ccc3ncn(C)c(=O)c3c2C)c1C#N"}, {"compound_id": "LB-9BF113BDB34A", "smiles": "CCN(C)S(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-1C51AC5A9692", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-B8E2B1F08F94", "smiles": "Cc1c(Oc2c(F)ccc(NS(=O)(=O)CCCF)c2F)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-FAD4DC97FE5D", "smiles": "CCCS(=O)(=O)Nc1nccc(Oc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-27EB0D79813C", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(-c4cccnc4)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-DE2898393C3C", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Nc2ccc3ncn(CC(F)(F)F)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-4A6D5D39D6E6", "smiles": "C#Cc1c(Nc2c(F)ccc(NS(=O)(=O)CCC)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-3E0365020A6D", "smiles": "CCCS(=O)(=O)Nc1ncc(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-D7A26C24FB6F", "smiles": "CCCS(=O)(=O)Nc1ncc(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-BCFFA5E8370D", "smiles": "Cc1c(Oc2c(F)cnc(NS(=O)(=O)CCCF)c2F)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-EEF87BFFB7B4", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Sc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-088A8E0976CD", "smiles": "CCCS(=O)(=O)Nc1cccc(Oc2ccc3ncn(C)c(=O)c3c2C)c1C#N"}, {"compound_id": "LB-B1415714A137", "smiles": "Cc1c(Oc2c(F)ccc(NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-BA35E031778F", "smiles": "CCCS(=O)(=O)Nc1cccc(Oc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-7855B98817C1", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1C#N"}, {"compound_id": "LB-55844B4F23A1", "smiles": "CCCS(=O)(=O)Nc1cc(Cl)cc(Oc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-E0F185CD850D", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-1174113CAF7D", "smiles": "CCCS(=O)(=O)Nc1cc(F)c(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-599D2A962372", "smiles": "CCCS(=O)(=O)Nc1cc(F)c(F)c(Oc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-69260489A8D7", "smiles": "CCCS(=O)(=O)Nc1cc(F)cc(Oc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-E4D4B2C79BC7", "smiles": "CCCS(=O)(=O)Nc1cc(C)cc(Oc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-1A7499A098FB", "smiles": "CCCS(=O)(=O)Nc1cc(F)cc(Oc2ccc3ncn(C)c(=O)c3c2C)c1F"}, {"compound_id": "LB-7660A758A547", "smiles": "Cc1c(Oc2cc(F)cc(NS(=O)(=O)CCCF)c2F)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-B1AFF125BD0D", "smiles": "CCCS(=O)(=O)Nc1cccc(Oc2ccc3ncn(C)c(=O)c3c2C)c1Cl"}, {"compound_id": "LB-9C9D8C9087A9", "smiles": "Cc1c(Oc2cccc(NS(=O)(=O)CCCF)c2Cl)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-EE51CD61C8F1", "smiles": "Cc1c(Oc2cccc(NS(=O)(=O)CCCF)c2F)ccc2ncn(C)c(=O)c12"}, {"compound_id": "LB-C9F7F9B15532", "smiles": "Cc1ccc2c(Nc3ccc(O)c(Cl)c3F)nccc2c1NC(=O)c1csc2c(N)ncnc12"}, {"compound_id": "LB-01E35CCB4B31", "smiles": "O=C1CCC(c2ccc(NC(=S)Nc3ccccc3)cc2)=NN1c1ccccc1"}, {"compound_id": "LB-B3398C501A69", "smiles": "Cc1cnc2c(-c3ccc(F)c4[nH]ncc34)c(N)c(=O)[nH]c2c1C"}]}

+ {"board": "BRAF", "n": 183, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-3360F2C53802", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-210284127737", "smiles": "Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-BA3412E27295", "smiles": "CNS(=O)(=O)Nc1nccc(Cc2c(C)c3ccc(Oc4ncccn4)cc3oc2=O)c1F"}, {"compound_id": "LB-06F7EC055468", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F"}, {"compound_id": "LB-657389152610", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCOCCOCCOCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F"}, {"compound_id": "LB-21E8C37D149F", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCCCCCOCCCCCOCCCCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F"}, {"compound_id": "LB-6509940A5A67", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCOCCCCOCCCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)cc4)cc23)c1F"}, {"compound_id": "LB-3DA5E44D3390", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCOCCOCCOCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)cc4)cc23)c1F"}, {"compound_id": "LB-5126896C65FF", "smiles": "CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(CNC(=O)CCCCOCCOCCOCCOc5cc(-c6scnc6C)ccc5CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H](C(C)C)N5Cc6ccccc6C5=O)cc4)cc23)c1F"}, {"compound_id": "LB-67D5D489D1FE", "smiles": "CC1COCCN1c1nc(-c2c[nH]c3ccccc23)nc2c1CN(S(=O)(=O)C(C)C)C2"}, {"compound_id": "LB-949DB152837A", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)NC2=O"}, {"compound_id": "LB-2BA8E2701FFD", "smiles": "Nc1nccc(-c2sc(C3CCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-2EA07CE09A44", "smiles": "Nc1nccc(-c2sc(C3CCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-B5C082ABA7E6", "smiles": "Nc1nccc(-c2sc(C3CCCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-7681CD64CC48", "smiles": "Nc1nccc(-c2sc(C3CNCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-25241716FE9C", "smiles": "CC(C)(C)c1nc(-c2cc(Cl)cc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(N)n2)s1"}, {"compound_id": "LB-B46E9A5FBE76", "smiles": "Nc1nccc(-c2sc(C3COCCN3)nc2-c2cc(Cl)cc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-06453D7FB873", "smiles": "Nc1nccc(-c2sc(C3CCN(C4CC4)CC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-29BF66287B25", "smiles": "Nc1nccc(-c2sc(C3CCCNC3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-44B5160F136C", "smiles": "Nc1nccc(-c2sc(C3COCCN3)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-B2151F2425FE", "smiles": "NCCCc1nc(-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)c(-c2ccnc(N)n2)s1"}, {"compound_id": "LB-12AD5F8B1E01", "smiles": "CC(=O)Nc1nccc(-c2sc(CCCN)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1"}, {"compound_id": "LB-43EA07B454D5", "smiles": "CCN(C)S(=O)(=O)Nc1cccc(-c2nc(C(C)(C)C)sc2-c2ccnc(N)n2)c1"}, {"compound_id": "LB-93EC1A749329", "smiles": "C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2ccc(-c3ccnn3C)cc12"}, {"compound_id": "LB-578E7E027021", "smiles": "OCCn1cc(-c2ccc3c(c2)CCC3=NO)c(-c2ccncc2)n1"}, {"compound_id": "LB-6BCD439F263B", "smiles": "C=CC(=O)N1CCC(Oc2n[nH]c3ncc(-c4cn(-c5c(F)ccc(NS(=O)(=O)c6ccccc6)c5F)nn4)cc23)C1"}, {"compound_id": "LB-76E1FF2A2A2C", "smiles": "O=C(Nc1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-AE6290A02676", "smiles": "COc1ccc(NC(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-6E8CABF185E8", "smiles": "O=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-7EE1874D2F91", "smiles": "O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-BD48C00C3003", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccccc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-B5E391571CB4", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-FAC61AB12483", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-1B243C9EC840", "smiles": "S=C(Nc1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-C173EFCB4685", "smiles": "COc1cccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)c1"}, {"compound_id": "LB-C3A32DD14192", "smiles": "COc1ccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-63315CFD8624", "smiles": "S=C(Nc1cccc(Cl)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-51A302FF1201", "smiles": "S=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-ECCFC88C30B0", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccccc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-7BCB515DF4B7", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-38BBB4F82D8B", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-B797CA7CA56D", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-B7D18865DF99", "smiles": "O=C(c1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-7477874EEBFC", "smiles": "COc1ccc(C(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-2E54EDAEC730", "smiles": "O=C(c1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-BA9A219C73F6", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=O)c4ccccc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-85E615969705", "smiles": "CCN(C)S(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F"}, {"compound_id": "LB-59564E7505A7", "smiles": "CC(C)(C#N)c1cccc(C(=O)Nc2ccc(F)c(C(=O)c3c[nH]c4ncc(Cl)cc34)c2F)c1"}, {"compound_id": "LB-FD7AECDF4707", "smiles": "CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1"}, {"compound_id": "LB-C84EBCBEEE7E", "smiles": "O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NNC(=O)Nc1cccc(C(F)(F)F)c1"}, {"compound_id": "LB-54A999867776", "smiles": "O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1"}, {"compound_id": "LB-74B9A0D687ED", "smiles": "O=C(CSc1nc2ccccc2c(=O)n1-c1ccc(Cl)cc1)Nc1ccc(-c2nc3ccccc3[nH]2)cc1"}, {"compound_id": "LB-58E1EC776E76", "smiles": "NC(=O)CCn1cc(-c2ccc3ncnc(Nc4cc(O)c(F)cc4F)c3c2)nn1"}, {"compound_id": "LB-C61437215D7D", "smiles": "Cc1ccc(-c2ccnc(-c3ccnc4[nH]ccc34)n2)c(C)n1"}, {"compound_id": "LB-3406AE40F138", "smiles": "Cc1ccc(NC(=O)N2CCO[C@H](C(F)(F)F)C2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1"}, {"compound_id": 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data/cdk2_test.json CHANGED Viewed

@@ -1 +1 @@

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{"compound_id": "LB-3799508B4B4E", "smiles": "COc1ccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-ED5DEFAB7840", "smiles": "S=C(Nc1cccc(Cl)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-6BC20420F0F6", "smiles": "S=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-7FF76170F0EA", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccccc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-274958064F51", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-54637AB3A285", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-EE2723FCC19F", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-47C951293FD4", "smiles": "O=C(c1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-EED5CB76A3F2", "smiles": "COc1ccc(C(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-16932719FB78", "smiles": 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"O=C(CCCCCn1cc(Nc2ncc(Cl)c(-c3cnc4ccccn34)n2)cn1)NO"}, {"compound_id": "LB-4FB0363E273A", "smiles": "NC(=O)c1cccc2[nH]c(NC(=O)c3cccc(C(=O)N4CCC(Nc5ncc(I)cn5)CC4)c3)nc12"}, {"compound_id": "LB-67E5B7132F7E", "smiles": "Cc1nn2c(-c3ccccc3)ccnc2c1/C(N)=N/O"}, {"compound_id": "LB-651402CCDCD3", "smiles": "Cc1nn2c(-c3ccc(Cl)cc3)ccnc2c1/C(N)=N/O"}, {"compound_id": "LB-C38080F870E7", "smiles": "Cc1nn2c(-c3ccc(Br)cc3)ccnc2c1/C(N)=N/O"}, {"compound_id": "LB-B9744A2755C2", "smiles": "Cc1nc(-c2c(C)nn3c(-c4ccccc4)ccnc23)no1"}, {"compound_id": "LB-FF93B8CB7942", "smiles": "COc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1"}, {"compound_id": "LB-73BDD36633CB", "smiles": "CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(CN6CCN(C(=O)CO)CC6)cn5)ncc4F)cc3n21"}, {"compound_id": "LB-767E1AFBCFED", "smiles": "CN(C)[C@H]1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)C1"}, {"compound_id": "LB-2DD2D6D9FDAE", "smiles": "CN(C)[C@H]1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)C1"}, {"compound_id": "LB-1E398F16E6D5", "smiles": "CCN1CCC(COc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1"}, {"compound_id": "LB-C5AA39B1017E", "smiles": "CCN1CCC(COc2ccc(Nc3cc(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)c(F)cn3)nc2)CC1"}, {"compound_id": "LB-A95B152D84D8", "smiles": "CN1CCC(Oc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1"}, {"compound_id": "LB-149CFAB522AD", "smiles": "CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(OCC6CCN(CCCO)CC6)cn5)ncc4F)cc3n21"}, {"compound_id": "LB-B5B1E3B502A5", "smiles": "CN1CCC(COc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1"}, {"compound_id": "LB-18A3821FE134", "smiles": "CN1CCC(OCc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1"}, {"compound_id": "LB-6F48802D7ABB", "smiles": "CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc(OC6CCN(CCO)CC6)cn5)ncc4F)cc3n21"}, {"compound_id": "LB-100DEC0489AE", "smiles": "CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1"}, {"compound_id": "LB-519EC717AC8A", "smiles": "CCN1CCC(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1"}, {"compound_id": "LB-8AB16B377301", "smiles": "CC1(C)CCc2nc3c(F)cc(-c4nc(Nc5ccc6c(n5)CCN(C(=O)CO)C6)ncc4F)cc3n21"}, {"compound_id": "LB-1ED7A1201A60", "smiles": "CCN1CCN(c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)(C)CC6)n3)nc2)CC1"}, {"compound_id": "LB-06F16B2C270E", "smiles": "CCOC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O"}, {"compound_id": "LB-EE23FFCA56BF", "smiles": "CC[C@H](C(=O)N1CCCC[C@@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCCCCCCl)c1)c1cc(OC)c(OC)c(OC)c1"}, {"compound_id": "LB-828A68A04A41", "smiles": "O=C(NCC1CCOCC1)c1cc(C(F)(F)F)c(N2CCOCC2)nn1"}, {"compound_id": "LB-875D601FC68E", "smiles": "Clc1cnc2[nH]c(C3CCNCC3)cc2c1-c1cnn(CC2CC2)c1"}, {"compound_id": "LB-44D67217BD66", "smiles": "Clc1cnc2[nH]c(C3CCNCC3)nc2c1-c1cnn(CC2CC2)c1"}, {"compound_id": "LB-B4E87CB6FDCF", "smiles": "CC(C)N1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1"}, {"compound_id": "LB-42A79574A1F6", "smiles": "CN1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1"}, {"compound_id": "LB-D01E73D17C18", "smiles": "COCCN1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1"}, {"compound_id": "LB-08E5D10A8C71", "smiles": "COCC(C)N1CCC(c2cc3c(-c4cnn(CC5CC5)c4)c(Cl)cnc3[nH]2)CC1"}, {"compound_id": "LB-329D1E755F47", "smiles": "c1cc(-c2cnn(CC3CC3)c2)c2cc(C3CCNCC3)[nH]c2n1"}, {"compound_id": "LB-B0425FE361BF", "smiles": "Cn1cc(-c2c(Cl)cnc3[nH]c(C4CCNCC4)cc23)cn1"}, {"compound_id": "LB-A32EE5DBECB8", "smiles": "CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CC(C)(C)C4)c(Cl)cn2)C1"}, {"compound_id": "LB-924C2CB91D85", "smiles": "COc1cc(F)ccc1-c1cc(Nc2cc(CS(C)(=N)=O)ccn2)ncc1F"}, {"compound_id": "LB-D28CE2B68614", "smiles": "CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O"}, {"compound_id": "LB-F5E26AA58D97", "smiles": "O=C(NNC(=O)c1oc2ccccc2c1CN1CCN(c2ccccc2)CC1)Nc1ccc(Cl)c(C(F)(F)F)c1"}, {"compound_id": "LB-019D563886E0", "smiles": "COc1cccc(NC(=O)NNC(=O)c2oc3ccccc3c2CN2CCN(c3ccccc3)CC2)c1"}, {"compound_id": "LB-D2F025F50945", "smiles": "O=C(NNC(=O)c1oc2ccccc2c1CN1CCN(c2ccccc2)CC1)Nc1ccccc1"}, {"compound_id": "LB-7255F64C7C24", "smiles": "COc1ccc(NC(=O)NNC(=O)c2oc3ccccc3c2CN2CCN(c3ccccc3)CC2)cc1"}, {"compound_id": "LB-F21E78A1E49E", "smiles": "COc1ccc(NC(=O)NNC(=O)c2oc3ccccc3c2CN2CCN(c3ccccc3)CC2)cn1"}, {"compound_id": "LB-D7D4D8E3796D", "smiles": "Cc1cc(C)cc(NNC(=O)[C@H]2CCCN2C(=O)Nc2ccc(C(F)(F)F)cc2)c1"}, {"compound_id": "LB-8C5D3423086A", "smiles": "Cc1cc(C)cc(NNC(=O)[C@H]2CCCN2C(=O)Nc2ccc(Cl)cc2)c1"}, {"compound_id": "LB-82E702D2EFDB", "smiles": "OCCCNc1cc(-c2ncnc(Nc3cccc(Cl)c3)n2)ccn1"}, {"compound_id": "LB-9E547203CAB7", "smiles": "CC[C@H](CO)Nc1nc(NCc2ccccc2N)c2[nH]nc(C(C)C)c2n1"}, {"compound_id": "LB-46C8334CE9D3", "smiles": "N[C@H]1CCN(c2c3cc(-c4ccnc(NC(=O)C5CC5)c4)ccc3nc3c2[nH]c2ccccc23)C1"}, {"compound_id": "LB-3881FA31DCA5", "smiles": "O=C(Nc1cc(-c2ccc3nc4c([nH]c5ccccc54)c(N4CCOCC4)c3c2)ccn1)C1CC1"}, {"compound_id": "LB-8FAC4A519498", "smiles": "Nc1cc(-c2c[nH]c3ccccc23)nn1-c1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1"}, {"compound_id": "LB-8A61F75B60BB", "smiles": "Nc1cc(-c2c[nH]c3ccccc23)nn1-c1nc(Nc2ccc(Br)cc2)nc(N2CCOCC2)n1"}, {"compound_id": "LB-38FF82B4C3C4", "smiles": "O=C(c1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1C1=Nn2c(S)nnc2SC1"}, {"compound_id": "LB-09D28856586F", "smiles": "O=C(c1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1C1=Nn2c(Cc3nnc4n3N=C(c3nn(-c5ccccc5)cc3C(=O)c3ccc5ccccc5c3)CS4)nnc2SC1"}, {"compound_id": "LB-79A55DA49718", "smiles": "NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1"}, {"compound_id": "LB-B6721808AD4A", "smiles": "NC(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1"}, {"compound_id": "LB-DFFE55C2AAFF", "smiles": "CN(C)C(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1"}, {"compound_id": "LB-9E90C22C1DF5", "smiles": "CCN(/C=C/c1nc(Nc2ccccc2)nc2[nH]cnc12)CC"}, {"compound_id": "LB-71E374F0C448", "smiles": "C(=C/N1CCCCCC1)\\c1nc(Nc2ccccc2)nc2[nH]cnc12"}]}

+ {"board": "CDK2", "n": 321, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-FE004C02EA8D", "smiles": "CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1"}, {"compound_id": "LB-BDFC2EE8D354", "smiles": "Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O"}, {"compound_id": "LB-BC04046C5E9D", "smiles": "Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2"}, {"compound_id": "LB-1B44F19794B9", "smiles": "O=C(Cc1ccc(B2C=CC=CN2)cc1)Nc1cc(C2CC2)[nH]n1"}, {"compound_id": "LB-1DD913D93747", "smiles": "C=CS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1"}, {"compound_id": "LB-EB4FF07DD18A", "smiles": "Cn1cc(-c2ccc(S(=O)(=O)N3CCC(Nc4ccc(C#N)cn4)CC3)cc2)cn1"}, {"compound_id": "LB-A3E1260ED292", "smiles": "CC(=O)N(c1ccc(-c2cnn(C)c2)cc1)C1CCC(Nc2ccc(C#N)cn2)CC1"}, {"compound_id": "LB-343C408DF493", "smiles": "CC(C)n1cnc2c(NCc3nc4ccc(F)c(F)c4[nH]3)nc(N3CCCC[C@H]3CCO)nc21"}, {"compound_id": "LB-F48E4B67DB15", "smiles": "C[C@H]1C[C@@H]2CN1CCn1[nH]c3c(cccc3c1=O)-c1nc3c(cccc3[nH]c1=O)O2"}, {"compound_id": "LB-A29A9C716F45", "smiles": "COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N(C)C(C)C)C3)[nH]n2)n(C)n1"}, {"compound_id": "LB-86C5A307C294", "smiles": "CC(C)NC(=O)O[C@H]1CC[C@@H](c2cc(NC(=O)c3ccnn3C)n[nH]2)C1"}, {"compound_id": "LB-7BD0098CAB00", "smiles": "Cc1ncc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)s1"}, {"compound_id": "LB-9529A37BB7E7", "smiles": "CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccccc3)n[nH]2)C1"}, {"compound_id": "LB-6C464EF2D29F", "smiles": "CC(C)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccccc3S(C)(=O)=O)n[nH]2)C1"}, {"compound_id": "LB-7FB8F576CC05", "smiles": "COc1cc(CC(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC(C)C)C3)[nH]n2)ccn1"}, {"compound_id": "LB-5B74E646BFC9", "smiles": "Cc1cc(CC(=O)Nc2cc([C@H]3CCC[C@@H](OC(=O)NC4(C)CC4)CC3)[nH]n2)on1"}, {"compound_id": "LB-FA4051962087", "smiles": "CC[C@@H](Nc1nc(NCc2cnc(C)cc2C)c2ncn(C(C)C)c2n1)[C@H](C)O"}, {"compound_id": "LB-0031FEE4E778", "smiles": "COC(=N)c1nc2ccc3ncnc(Nc4ccc(Cl)cc4Cl)c3c2s1"}, {"compound_id": "LB-5E57D2AA3055", "smiles": "NS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)cc1"}, {"compound_id": "LB-6D07DCCCF9AF", "smiles": "CS(=O)(=O)N1CCC(Nc2ncc3c(n2)N(C2CCCC2)C(=O)C32CC2)CC1"}, {"compound_id": "LB-70436C69BB07", "smiles": "CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@H]2CCC[C@@H]2C)C(=O)C32CC2)cc1"}, {"compound_id": "LB-091CD3C92DF6", "smiles": "C[C@@H]1CCC[C@H]1N1C(=O)C2(CC2)c2cnc(Nc3ccc(S(=O)(=O)NCCO)cc3)nc21"}, {"compound_id": "LB-84F5F934E1CA", "smiles": "C[C@@H]1CCC[C@H]1N1C(=O)C2(CC2)c2cnc(Nc3ccc(S(=O)(=O)N[C@@H]4CCCN(C)C4)cc3)nc21"}, {"compound_id": "LB-6AEA04448D03", "smiles": "CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H](C)C2CC2)C(=O)C32CC2)cc1"}, {"compound_id": "LB-3B2D3985DD91", "smiles": "CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N(c2cc(F)ccc2Cl)C(=O)C32CC2)cc1"}, {"compound_id": "LB-73FE7A9DD333", "smiles": "CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@]2(C)O)C(=O)C32CC2)cc1"}, {"compound_id": "LB-37032F5F4DA5", "smiles": "CNS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@H](O)C2)C(=O)C32CC2)cc1"}, {"compound_id": "LB-BDF761475B85", "smiles": "[2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@]2(C)O)C(=O)C32CC2)cc1"}, {"compound_id": "LB-452885B62178", "smiles": "[2H]C([2H])([2H])NS(=O)(=O)c1ccc(Nc2ncc3c(n2)N([C@@H]2CCC[C@@H](O)C2)C(=O)C32CC2)cc1"}, {"compound_id": "LB-1DDA582E8E40", "smiles": "Cn1cc(S(=O)(=O)N2CCC(Nc3ncc4c(n3)N([C@@H]3CCC[C@@H](O)C3)C(=O)C43CC3)CC2)cn1"}, {"compound_id": "LB-4DBA72C33799", "smiles": "CCCc1cnc(NC(=O)[C@@H](C)c2ccc(NC(C)=O)cc2)s1"}, {"compound_id": "LB-D5D9516F8DB9", "smiles": "CC(=O)Nc1ccc(C(C)C(=O)Nc2ncc(C(C)C)s2)cc1"}, {"compound_id": "LB-201503C0C340", "smiles": "N[C@H]1CC[C@H](Nc2nc(Nc3ccccc3)c3ncn(C4CCCC4)c3n2)CC1"}, {"compound_id": "LB-125BE9398D91", "smiles": "NCCCCNc1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1"}, {"compound_id": "LB-440C0ABB226B", "smiles": "NCCCNCCCCNc1ccc(Nc2nc(N[C@H]3CC[C@H](N)CC3)nc3c2ncn3C2CCCC2)cc1"}, 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{"compound_id": "LB-EFD225351C40", "smiles": "C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(NC[C@@H](O)c5ccccc5)c4)cc23)cc1"}, {"compound_id": "LB-F7CBF15B93B5", "smiles": "C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(N[C@H](CO)c5ccccc5)c4)cc23)cc1"}, {"compound_id": "LB-864244198B5A", "smiles": "C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(N[C@H](CO)Cc5ccccc5)c4)cc23)cc1"}, {"compound_id": "LB-16D2EC3C0AAD", "smiles": "C=CC(=O)Nc1ccc(C(=O)Nc2n[nH]c3ccc(-c4cncc(NC(=O)[C@@H](N)Cc5ccccc5)c4)cc23)cc1"}, {"compound_id": "LB-ED1A0E9A9EC7", "smiles": "CC(C)c1c2cc(-c3ccnc(N[C@H]4CC[C@H](NC5CCOCC5)CC4)n3)ccc2nn1C"}, {"compound_id": "LB-F32F0B36EDAB", "smiles": "CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@@H]3CCO)nc12"}, {"compound_id": "LB-FA7BD964D0FC", "smiles": "CC1CN(c2ccncc2NC(=O)c2ccnn3cc(-c4ccccc4)nc23)CCO1"}, {"compound_id": "LB-260A2CD18056", "smiles": "CCc1c(C(=O)NCCc2ccccc2)[nH]c2ccc(C)cc12"}, {"compound_id": "LB-942933FCE465", "smiles": "CCc1c(C(=O)NCCc2ccc(N3CCCCC3)cc2)[nH]c2ccc(C)cc12"}, {"compound_id": "LB-1C06BA1A614C", "smiles": "CCc1c(C(=O)NCCc2ccc(N3CCOCC3)cc2)[nH]c2ccc(C(F)(F)F)cc12"}, {"compound_id": "LB-709965C80781", "smiles": "CCc1c(C(=O)NCCc2ccc(N3CCOCC3)cc2)[nH]c2ccc(C)cc12"}, {"compound_id": "LB-1E8F429ABA7E", "smiles": "Cc1c(C(=O)NCCc2ccc(N3CCOCC3)cc2)[nH]c2ccc(Cl)cc12"}, {"compound_id": "LB-D4005020819F", "smiles": "Cc1c(C(=O)NCCc2ccc(N3CCCC3C)cc2)[nH]c2ccc(Cl)cc12"}, {"compound_id": "LB-BF4D495D7F8B", "smiles": "Cc1c(C(=O)NCCc2ccc(F)cc2)[nH]c2cc(F)ccc12"}, {"compound_id": "LB-7426CFEF199D", "smiles": "O=C(NC1CCNCC1)c1n[nH]cc1NC(=O)c1c(Cl)cccc1Cl.O=C(O)C(F)(F)F"}, {"compound_id": "LB-8E5B2364A9A9", "smiles": "CC(C)c1n[nH]c2c(NCc3ccc(-c4ccccn4)cc3)nc(NCC(C)(C)O)nc12"}, {"compound_id": "LB-8A7FEA84A7D9", "smiles": "C[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br.Cl"}, {"compound_id": "LB-7AF2FEE580AF", "smiles": "N#Cc1ccc(Nc2nccc(C(=O)Nc3cnccc3-c3ccc(F)cc3)n2)cc1"}, {"compound_id": "LB-D8656489F500", "smiles": 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{"compound_id": "LB-3799508B4B4E", "smiles": "COc1ccc(NC(=S)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-ED5DEFAB7840", "smiles": "S=C(Nc1cccc(Cl)c1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-6BC20420F0F6", "smiles": "S=C(Nc1ccc(Cl)cc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-7FF76170F0EA", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccccc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-274958064F51", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(OC)cc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-54637AB3A285", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4cccc(Cl)c4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-EE2723FCC19F", "smiles": "COc1ccc(Cc2nnc(N3CCN(C(=S)Nc4ccc(Cl)cc4)CC3)c3ccccc23)cc1"}, {"compound_id": "LB-47C951293FD4", "smiles": "O=C(c1ccccc1)N1CCN(c2nnc(Cc3ccccc3)c3ccccc23)CC1"}, {"compound_id": "LB-EED5CB76A3F2", "smiles": "COc1ccc(C(=O)N2CCN(c3nnc(Cc4ccccc4)c4ccccc34)CC2)cc1"}, {"compound_id": "LB-16932719FB78", "smiles": 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{"compound_id": "LB-8FAC4A519498", "smiles": "Nc1cc(-c2c[nH]c3ccccc23)nn1-c1nc(Nc2ccc(Cl)cc2)nc(N2CCOCC2)n1"}, {"compound_id": "LB-8A61F75B60BB", "smiles": "Nc1cc(-c2c[nH]c3ccccc23)nn1-c1nc(Nc2ccc(Br)cc2)nc(N2CCOCC2)n1"}, {"compound_id": "LB-38FF82B4C3C4", "smiles": "O=C(c1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1C1=Nn2c(S)nnc2SC1"}, {"compound_id": "LB-09D28856586F", "smiles": "O=C(c1ccc2ccccc2c1)c1cn(-c2ccccc2)nc1C1=Nn2c(Cc3nnc4n3N=C(c3nn(-c5ccccc5)cc3C(=O)c3ccc5ccccc5c3)CS4)nnc2SC1"}, {"compound_id": "LB-79A55DA49718", "smiles": "NS(=O)(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1"}, {"compound_id": "LB-B6721808AD4A", "smiles": "NC(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1"}, {"compound_id": "LB-DFFE55C2AAFF", "smiles": "CN(C)C(=O)c1cccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)c1"}, {"compound_id": "LB-9E90C22C1DF5", "smiles": "CCN(/C=C/c1nc(Nc2ccccc2)nc2[nH]cnc12)CC"}, {"compound_id": "LB-71E374F0C448", "smiles": "C(=C/N1CCCCCC1)\\c1nc(Nc2ccccc2)nc2[nH]cnc12"}]}

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data/cyp2c9_test.json CHANGED Viewed

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{"compound_id": "LB-AFC9B729871A", "smiles": "COc1cc(OC(F)F)c2nc3c(n2c1)C[C@@H](C(C)(C)C)c1cc(C(=O)O)c(=O)[nH]c1-3"}, {"compound_id": "LB-914FA9268D45", "smiles": "C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl"}, {"compound_id": "LB-3781DA44F5F8", "smiles": "Cn1nnc(-c2oncc2CC(=O)N(C2CC3(CC3)C2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2cc(F)ccc2F)n1"}, {"compound_id": "LB-CAA6EABE9774", "smiles": "Cn1nnc(-c2c(CC(=O)N(C3CC4(CC4)C3)[C@@H](C(=O)NC34CC(C)(C3)C4)c3ccccc3Cl)cnn2C)n1"}, {"compound_id": "LB-F3AAE7453934", "smiles": "COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1"}, {"compound_id": "LB-D3E6296DC477", "smiles": "Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1"}, {"compound_id": "LB-7AB88946DCBB", "smiles": "C=CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3cccc(Oc4ccccc4)c3)n2)C1"}, {"compound_id": "LB-366C92524F72", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)cc(Cl)c3OCCCO)nc2N1C1CCCC1"}, {"compound_id": "LB-97A02291342C", "smiles": "C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)c3[nH]2)C1"}, {"compound_id": "LB-758358EB604D", "smiles": "Nc1cc(F)c(S(=O)(=O)N[C@H]2CNC2=O)cc1C(=O)Nc1ccc(F)c(C(F)F)c1"}, {"compound_id": "LB-919ECED10EC7", "smiles": "Cn1c(=O)c2c(ncn2CCC(=O)NNC(=O)c2cc3nccc(-c4ccc(OC(F)F)c(OCC5CC5)c4)n3n2)n(C)c1=O"}, {"compound_id": "LB-D1E1F2814323", "smiles": "CNC(=O)c1ccccc1Nc1nc(Nc2ccc(OCCF)cc2)ncc1Br"}, {"compound_id": "LB-083335CC26A8", "smiles": "CNC(=O)OC(C(=O)O)c1ccc(F)c(-c2ccc(OC)c(C(=O)N[C@H]3[C@@H](C(=O)Nc4ccc(F)c(C(F)(F)F)c4)[C@H]4CC[C@@H]3/C4=C\\C3CC3)c2)c1"}, {"compound_id": "LB-2B6C32B6666B", "smiles": "[2H]C([2H])([2H])N(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F"}]}

+ {"board": "CYP2C9", "n": 371, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-048EDB6B2F41", "smiles": "Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2"}, {"compound_id": "LB-BDAFF1940DAF", "smiles": "O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1"}, {"compound_id": "LB-4F82B0CC4AB7", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nnc(C(C)(C)C)o3)n2)cn1"}, {"compound_id": "LB-AE5EF31553C5", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3noc(C(C)(C)C)n3)n2)cn1"}, {"compound_id": "LB-9A2BD9AA7EF9", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3nc(C(C)(C)C)no3)n2)cn1"}, {"compound_id": "LB-C1A094A8FC5C", "smiles": "Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCC[C@H]4NC(=O)c3cn(C(C)(C)C)nn3)n2)cn1"}, {"compound_id": "LB-B721F7CB349B", "smiles": "Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1"}, {"compound_id": "LB-9691682B8464", "smiles": "Clc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1"}, {"compound_id": "LB-63558C6862DF", "smiles": "Cc1cc(-c2ccncc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1.Cl"}, {"compound_id": "LB-565F645A82E6", "smiles": "Br.Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccncc2)cc1F"}, {"compound_id": "LB-CBA4FE77FC47", "smiles": "CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3cnc(C(=O)N4CCC4)cn3)cc(OC(C)C)c2)n1)OCC"}, {"compound_id": "LB-EBA45AFD281E", "smiles": "c1ccc2oc(-c3csc(C4CCN(Cc5nc6ncccc6[nH]5)CC4)n3)cc2c1"}, {"compound_id": "LB-D9F8CA592FE8", "smiles": "c1ccc2oc(-c3csc(C4CCN(Cc5nc6cnccc6[nH]5)CC4)n3)cc2c1"}, {"compound_id": "LB-3B50730BCC4C", "smiles": "O=C(O)c1nn(Cc2ccc(Cl)c(Cl)c2)c(=O)c2cc(Oc3ccccc3)ccc12"}, {"compound_id": "LB-24F8DC4BBC36", "smiles": "Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N([C@H](CO)c1cccc(Cl)c1)C2"}, {"compound_id": "LB-C3ADFAAC03C3", "smiles": "CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)NC(C)(C)CO)cn2)c1"}, {"compound_id": "LB-953A00CE405A", "smiles": "CCOc1cccnc1Oc1cncc(-c2ncc(C(=O)N[C@H]3CCOC3)cn2)c1"}, {"compound_id": "LB-CD51CE02CAC3", "smiles": "CCCC(CCC)c1nc2c(Nc3ccc(I)cc3)nc3ccccc3c2[nH]1"}, {"compound_id": "LB-F4A290140913", "smiles": "Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1"}, {"compound_id": "LB-E5DDBD67934D", "smiles": "O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)C3COc4ccccc4O3)o2)c1"}, {"compound_id": "LB-68E71E1A0C1A", "smiles": "CCc1ccc(CC(=O)NCC2COc3ccccc3O2)cc1"}, {"compound_id": "LB-63E024B65D7D", "smiles": "O=C(Cc1ccc(-c2ccccc2)cc1)NCC1COc2ccccc2O1"}, {"compound_id": "LB-75CA4770B303", "smiles": "CNC(=O)N(c1ccc(S(=O)(=O)Nc2ncccn2)cn1)c1cc(F)c(-c2ccc(F)c(OC(F)(F)F)c2)cc1OC"}, {"compound_id": "LB-C93446B09256", "smiles": "COc1cc(-c2ccc(Cl)c(C)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21"}, {"compound_id": "LB-0BB9561E41A0", "smiles": "CNC(=O)N(c1ccc(S(=O)(=O)Nc2ccon2)cn1)c1ccc(-c2ccc(Cl)c(C)c2)cc1OC"}, {"compound_id": "LB-0C145C9156D5", "smiles": "OCC12CC3CC(C1)C(c1ccc(O)cc1)C(C3)C2"}, {"compound_id": "LB-7369902486A4", "smiles": "Cc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1"}, {"compound_id": "LB-35E533944BCC", "smiles": "Cc1nc(NC(=O)NC(=O)C(C)(C)C)ccc1Oc1ccnc(-c2cnn(C)c2)c1"}, {"compound_id": "LB-387DDBA096C8", "smiles": "Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(C(=O)C2(C#N)CC2)CCN31"}, {"compound_id": "LB-31EA48683A74", "smiles": "Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cc3c(cc2n1)OCC[C@H]1CN(CC(F)(F)F)CCN31"}, {"compound_id": "LB-25077CCB3BAE", "smiles": "Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(O[C@H]3CCOC3)c(O)cc2n1"}, {"compound_id": "LB-39C5D2C5B538", "smiles": "O=C(c1ccc(-c2noc(-c3ccc(C(F)(F)F)cc3)n2)cc1)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1"}, {"compound_id": "LB-3B57970EFAD4", "smiles": "COCc1nn(Cc2ccc(Cn3ccccc3=O)cc2)cc1C(=O)NCc1c(F)ccc(OC)c1F"}, {"compound_id": "LB-1B9565759E98", "smiles": "O/N=C/Nc1ccc(N2CCOCC2)c(Cl)c1"}, {"compound_id": "LB-4555C379F60D", "smiles": "Cc1cccc(-c2cc(C#N)cc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)c2)c1"}, {"compound_id": "LB-8AF0202FC509", "smiles": "CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1"}, {"compound_id": "LB-8179AEF16917", "smiles": "CCC#CCOc1ccc2cc(C(c3ccc(F)cc3)n3cncn3)oc2c1"}, {"compound_id": "LB-712030668E4D", "smiles": "Cc1cccc2sc(NC(=O)CCN3CCN(c4ccncc4)CC3)nc12"}, {"compound_id": "LB-E5CA81109C8C", "smiles": "CN1CCN(C(=O)c2ccc3ccc(C(=O)c4ccccc4)c-3cc2)CC1"}, {"compound_id": "LB-EE1DD129B7D7", "smiles": "O=C(O)c1ccc2c(C(=O)c3ccccc3)cc(C(=O)c3ccccc3)c-2cc1"}, {"compound_id": "LB-93727FFA6DA9", "smiles": "Cc1nc(C)n(CC(=O)N2CCN(c3sc(C(F)(F)F)nc3-c3nc4ccc(-c5noc(C)n5)cc4[nH]3)C[C@H]2C)n1"}, {"compound_id": "LB-E2F8B62CBE5B", "smiles": "COc1cc(-c2ccc(C#N)cc2)ccc1Oc1cc(N)nc(Nc2ccc(C#N)cc2)n1"}, {"compound_id": "LB-1222EE0868C2", "smiles": "COc1ccc(OCc2nn3c(-c4ccc(Br)cc4)nnc3s2)cc1"}, {"compound_id": "LB-CDC46E23E1C4", "smiles": "Cc1ccc2c(Nc3cc(C4CC4)[nH]n3)nc(NCc3ccc(F)cc3F)nc2c1"}, {"compound_id": "LB-7BEA954665C9", "smiles": "Cc1c(C(C#N)c2c(F)cccc2F)nc(SC(C)C)[nH]c1=O"}, {"compound_id": "LB-6EC8BF00E1B8", "smiles": "Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc3c(Br)cccc3nc21"}, {"compound_id": "LB-EBA373F8FE8D", "smiles": "Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(C3CC3)cnc21"}, {"compound_id": "LB-C300B0C6723E", "smiles": "Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(-c3ncc(F)cc3F)cnc21"}, {"compound_id": "LB-397520DBC316", "smiles": "Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2nc(-c3nccs3)cnc21"}, {"compound_id": "LB-1218F726C7BA", "smiles": "Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2cc(Cl)cnc21"}, {"compound_id": "LB-4D4236B7A7AD", "smiles": "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2Cl)[C@H]1NC(C)=O"}, {"compound_id": "LB-5067250F8379", "smiles": "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2C)[C@H]1NC(C)=O"}, {"compound_id": "LB-9E43D39FA38C", "smiles": "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)cc2OC)[C@H]1NC(C)=O"}, {"compound_id": "LB-814743A88A02", "smiles": "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2Cl)[C@H]1NC(C)=O"}, {"compound_id": "LB-9DF73C0152EC", "smiles": "CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2OC)[C@H]1NC(C)=O"}, {"compound_id": "LB-605C4BA0752E", "smiles": "CC(C)Oc1ccc(-c2nsc(Nc3ncccc3N(C)C)n2)nc1"}, {"compound_id": "LB-BCE1693CF3D3", "smiles": "CC(=O)N(C)c1cccnc1Nc1nc(-c2ccc(OC(C)C)cn2)ns1"}, {"compound_id": "LB-1264DFCBC4FE", "smiles": "FC(F)(F)c1nccc(N[C@H]2CC[C@@H](Nc3ccc4nnc(Cl)n4n3)CC2)n1"}, {"compound_id": "LB-EA71D6DD4AEA", "smiles": "CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1[nH]c2ccccc2c1Cl)c1ccc(F)cc1Cl"}, {"compound_id": "LB-90F3F588CD96", "smiles": "O=C(C1CCCCC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1"}, {"compound_id": "LB-D9997C47C9F9", "smiles": "O=C(C1CCC(F)(F)CC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1"}, {"compound_id": "LB-282040501126", "smiles": "CN1CCC(C(=O)N(CC23CCC(c4nc(C5CC5)no4)(CC2)CC3)c2cccc(-c3nc(C4CC4)no3)c2)CC1"}, {"compound_id": "LB-4E21D71FE479", "smiles": "O=C(C1CCS(=O)(=O)CC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1"}, {"compound_id": "LB-583B3F9E941C", "smiles": "O=C(C1CCOCC1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1"}, {"compound_id": "LB-383611996A7A", "smiles": "O=C(C1CC(F)(F)C1)N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1"}, {"compound_id": "LB-DF0B46E33BE3", "smiles": "O=C(N(CC12CCC(c3nc(C4CC4)no3)(CC1)CC2)c1cccc(-c2nc(C3CC3)no2)c1)C12CC(F)(C1)C2"}, {"compound_id": "LB-5CA258562648", "smiles": "CC(C)(C)c1noc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)n1"}, {"compound_id": "LB-4261CB56B5C8", "smiles": "CC(C)(C)c1nc(C23CCC(CN(C(=O)C45CC(F)(C4)C5)c4cccc(-c5nc(C6CC6)no5)c4)(CC2)CC3)no1"}, {"compound_id": "LB-E4C18B58FC3B", "smiles": "CCOc1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1"}, {"compound_id": "LB-4F96FA00A9E0", "smiles": "CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1"}, {"compound_id": "LB-D2FE5BF1494E", "smiles": "CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(F)F)n5)(CC3)CC4)C(=O)C34CC(F)(C3)C4)c2)cn1"}, {"compound_id": "LB-F4687959A80E", "smiles": "CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)[C@H]3C[C@@](C)(O)C3)c2)cn1"}, {"compound_id": "LB-1C6EFFE5F8E8", "smiles": "CCOc1ncc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)C)n5)(CC3)CC4)C(=O)[C@H]3C[C@](O)(C(F)(F)F)C3)c2)cn1"}, {"compound_id": "LB-7E8540E7DFAD", "smiles": "CC(C)(O)c1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)[C@H]3C[C@@](C)(O)C3)c2)cc1"}, {"compound_id": "LB-124C96918303", "smiles": "CC(C)(O)c1ccc(-c2cccc(N(CC34CCC(c5noc(C(C)(C)F)n5)(CC3)CC4)C(=O)[C@H]3C[C@](O)(C(F)(F)F)C3)c2)cc1"}, {"compound_id": "LB-3F0A42AC8EF4", "smiles": "Cc1nnc(C(C)C)n1[C@H]1C[C@H]2CC[C@@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1"}, {"compound_id": "LB-525982A01A19", "smiles": "CCCC1CNCc2c1[nH]c(=O)c(C#N)c2N1CCC2(CC1)CC2.Cl"}, {"compound_id": "LB-F06F3021AE22", "smiles": "C[C@@H](c1cn(-c2ccc(Cl)cc2F)nn1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F"}, {"compound_id": "LB-E59F4A02C218", "smiles": "O=C(Nc1nc2cccc(C3CCC4(CC3)CCN(C(=O)[C@@H]3CC3(F)F)CC4)n2n1)C1CC1"}, {"compound_id": 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"Fc1cccc(F)c1CC1(Cn2cncn2)COC(c2ccc(-c3ccsc3)cc2)=N1"}, {"compound_id": "LB-619A206EB5E6", "smiles": "COC(=O)[C@H](CC(C)C)Nc1nc(Cl)nc(N[C@H]2CC[C@H](Nc3nc(Cl)nc(N[C@@H](CC(C)C)C(=O)OC)n3)CC2)n1"}, {"compound_id": "LB-B17EF6A228F9", "smiles": "CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)n2)cc1"}, {"compound_id": "LB-36CCBAC9B068", "smiles": "CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](Cc3ccccc3)C(=O)OC(C)(C)C)n2)cc1"}, {"compound_id": "LB-2F094DCA5B63", "smiles": "c1cncc(-c2cnc(NCc3cccc4c3CCO4)n3cnnc23)c1"}, {"compound_id": "LB-E5CC729E3B43", "smiles": "Cn1ccnc1SC[C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C[C@@H]1F"}, {"compound_id": "LB-46A3658BCFC3", "smiles": "FC(F)(F)c1c(Cl)ccc(-n2ccnn2)c1Cl"}, {"compound_id": "LB-ACBDF4B86FCB", "smiles": "C=CC(=O)N[C@H]1CCOC[C@H]1Nc1ncc2cc(-c3c(Cl)c(OC)cc(OC)c3Cl)ccc2n1"}, {"compound_id": "LB-6ABE5DFCA582", "smiles": "CC1=C(C(=O)O[C@H](C)c2ccccc2)C(c2ccc3c(cnn3C)c2)C(C(=O)O[C@H](C)c2ccccc2)=C(C)N1"}, {"compound_id": "LB-3FA074289921", "smiles": 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data/cyp2d6_test.json CHANGED Viewed

@@ -1 +1 @@

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"Cc1nc2cnccc2n1C1CCN(CCC(c2ccccc2)c2ccccc2)CC1"}, {"compound_id": "LB-1F05DFEB1802", "smiles": "COc1ccc(S(=O)(=O)NCCCNc2cc(-c3cn(C(C)(C)C)nc3-c3cccc(O)c3)ccn2)cc1"}, {"compound_id": "LB-DEC2770A329B", "smiles": "Cc1ncccc1C(=O)Nc1nc2cc(C(N)=O)ccc2n1CCCCNC(=O)OC(C)(C)C"}, {"compound_id": "LB-4DBA7FDC1258", "smiles": "CC(C)(C)OC(=O)NCCCOc1c2ccoc2cc2oc(=O)ccc12"}, {"compound_id": "LB-A201D0932FF3", "smiles": "COc1ccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)cc1"}, {"compound_id": "LB-85B6223DAAC0", "smiles": "COc1ccc(CCc2ccccc2OC[C@@H](CN(C)C)OC(=O)CCC(=O)O)cc1"}, {"compound_id": "LB-57780D9072AF", "smiles": "COc1ccc(CCc2ccccc2OC[C@H](CN(C)C)OC(=O)CCC(=O)O)cc1"}, {"compound_id": "LB-B631075C4AA5", "smiles": "COc1cccc(CCc2ccccc2OC[C@@H](O)CN(C)C)c1"}, {"compound_id": "LB-88EA213067C5", "smiles": "COc1cccc(CCc2ccccc2OC[C@H](O)CN(C)C)c1"}, {"compound_id": "LB-AF31BDD527F0", "smiles": "O=C(c1ncccn1)C1CCCN(Cc2ccccc2)C1"}, {"compound_id": "LB-B6C55AEE5CA8", "smiles": "CCc1ccc(NC(=O)c2cc(C(=O)c3cc(OC)ccc3O)coc2=N)cc1"}, {"compound_id": "LB-98BA27716211", "smiles": "O=C(CSc1nnc(-c2c[nH]c3ccccc23)n1Cc1ccco1)NCc1ccccc1Cl"}, {"compound_id": "LB-8B54B4380C0F", "smiles": "CC1N=C(SC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)SC1CC(N)=O"}, {"compound_id": "LB-0723D597C53B", "smiles": "Cc1cccc(C(=O)OCCOc2ccc(S(N)(=O)=O)cc2)c1N"}, {"compound_id": "LB-4FE43DE715DD", "smiles": "O=C1COc2cc(NCc3cccc(C(=O)Nc4ccccc4O)c3)ccc2N1"}, {"compound_id": "LB-8ED9BC9D3B14", "smiles": "COc1ccc(S(=O)(=O)NC(=O)c2cc(Cl)cc(-c3nc4ccccc4[nH]3)c2)cc1"}, {"compound_id": "LB-76491BFD6B41", "smiles": "CN(C)Cc1nc(Nc2ccc(-c3cnc4cc(F)ccn34)c3c2C(=O)NC3)ccc1C1CCOCC1"}, {"compound_id": "LB-761AFC063CFF", "smiles": "Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C"}, {"compound_id": "LB-112E19965903", "smiles": "Cc1ccc(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)F)c2-c2ccc(C#N)c(F)c2)cc1C"}, {"compound_id": "LB-129C9EFD162D", "smiles": "Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3C(C)C)c2-c2ccc(C#N)c(F)c2)cc1C"}, {"compound_id": "LB-B476F256CF9D", "smiles": "Cc1cc(C)c(-c2ncc3c(cc(CN4CC[C@H](N)C4)n3CC(F)(F)F)c2-c2ccc(C#N)c(F)c2)cc1C"}, {"compound_id": "LB-8857381810BB", "smiles": "C[C@@H]1CN[C@@H](C2CC2)C(=O)N(C)[C@H](C)C(=O)N[C@H](Cc2ccc(F)cc2)C(=O)NCCCc2ccccc2O1"}, {"compound_id": "LB-61D0E3C8C235", "smiles": "Cc1cc(-c2ccc(C#N)cc2)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)ncc1CO"}, {"compound_id": "LB-48A01A242F78", "smiles": "COc1cc2c(cc1OC)[C@H]1Cc3ccc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)cc3CN1CC2"}, {"compound_id": "LB-6657E80B3226", "smiles": "Cc1cc(/C=C/C#N)cc(C)c1Oc1ccnc(Nc2ccc(N3CCS(=O)(=O)CC3)c(C#N)c2)n1"}, {"compound_id": "LB-BE7B6FF01FDF", "smiles": "Cc1cnc(-c2nc3c(F)c(-c4cccc(Cl)c4C)c(CCC#N)cc3c3c2cc([C@@H](C)N2CCOCC2=O)n3[C@H]2[C@H]3CN[C@@H]2C3)cn1"}, {"compound_id": "LB-9FDDCD1DF002", "smiles": "O=c1[nH]ccc2c(-c3cnc4cc(F)ccn34)ccc(Nc3ccc(C4CCOCC4)c(CN4CC[C@H](F)C4)n3)c12"}, {"compound_id": "LB-F66A3E3C3530", "smiles": "Cc1nn(-c2ccc(F)cc2)c(-n2ccnc2)c1C(=O)NCc1cccnc1"}, {"compound_id": "LB-0E5C60AE78D3", "smiles": "COc1cc(N)c(F)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1.O=C(O)/C=C/C(=O)O"}, {"compound_id": "LB-FED51B7D20D5", "smiles": "CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4c(P(C)(C)=O)c(C#N)ccc34)n2)CN1"}, {"compound_id": "LB-C1F60870F32D", "smiles": "CN1CC(F)(F)CCN(C)[C@H]2CC[C@@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3c(P(C)(C)=O)c(ccc23)C1=O"}, {"compound_id": "LB-B8BD7274A0EC", "smiles": "Cn1nc(-c2ccnn2C)cc1CNC(=O)c1cc(-c2ccco2)ccc1Cl"}, {"compound_id": "LB-0EDEEFF5E53A", "smiles": "Cn1cnc2ccc(-c3nc4ccc(C5CC5)cc4n(-c4ccc(OC(F)F)cc4)c3=O)cc21"}, {"compound_id": "LB-67C5D21BEBCE", "smiles": "COc1c(Cl)cccc1Nc1c(-c2ccncc2F)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1"}, {"compound_id": "LB-0B75CA55F214", "smiles": "COc1c(Cl)cccc1Nc1c(-c2ccncn2)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1"}, {"compound_id": "LB-34E1ECCF0A46", "smiles": "COc1c(Cl)cccc1Nc1c(-c2ccnc(C)n2)[nH]c2c1C(=O)NC[C@@H]2C[C@@H]1COCCO1"}, {"compound_id": "LB-52A33A9F976D", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1"}, {"compound_id": "LB-A2F9F666F2E3", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3c(NC)nccn23)cc1"}, {"compound_id": "LB-4A2EB4D18761", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnccn23)cc1"}, {"compound_id": "LB-25555DEF131F", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cncc(C)n23)cc1"}, {"compound_id": "LB-F43F48F9760B", "smiles": "C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-ECB74EEB47F1", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-7FD9F71897AE", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(OC)c3)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-9DD829DDBCDE", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-9354E10DEED6", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3F)c(C(N)=O)c3cnc(C)cn23)cc1"}, {"compound_id": "LB-245BDD6ABFD2", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)c(F)c1"}, {"compound_id": "LB-D94C40BBCF60", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(F)c1"}, {"compound_id": "LB-34895A0AE981", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)c(C)c1"}, {"compound_id": "LB-3FCC5FFF9CF5", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c(C(N)=O)c3cnc(C)cn23)cc1F"}, {"compound_id": "LB-5E6FD3254D8F", "smiles": "C=C(F)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c3cnc(C)cn23)nc1"}, {"compound_id": "LB-A2939EB73D1A", "smiles": "C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc(Oc4nccc(C)n4)c(F)c3)c3c(N)ncnc3n2C)cc1"}, {"compound_id": "LB-369CBAE2CFC9", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCC(O)CC5)s4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-ACB447B4C6DF", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C)CC5)s4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-214BE132B5B8", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nnc(CN5CCN(C(C)=O)CC5)s4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-3786151E3148", "smiles": "CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1"}, {"compound_id": "LB-9ACC360456AA", "smiles": "Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N"}, {"compound_id": "LB-372BDCE5DA27", "smiles": "Nc1nc2cnc(C(=O)N3CCOC[C@@H]3c3ccc(C(F)(F)F)cc3)cc2c2c1COC2"}, {"compound_id": "LB-1F6E204322B9", "smiles": "COc1cc(CC(=O)N2CCC(NC(=O)NCc3ccc(OC(F)(F)F)cc3)CC2)cc(OC)c1"}, {"compound_id": "LB-64FA769FD4F3", "smiles": "COc1cc(N2CCC(N3CCN(C)CC3)CC2)c(C)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(C)(C)=O)n1"}, {"compound_id": "LB-4ACAFE7A9EF0", "smiles": "O=C1CCC(N2C(=O)c3cccc(NCCCCCn4cc(CN5CCN(CCCn6cc(C7=C(c8c[nH]c9ccccc89)C(=O)NC7=O)c7ccccc76)CC5)nn4)c3C2=O)C(=O)N1"}, {"compound_id": "LB-72A212B6FE82", "smiles": "C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(F)c(F)c(F)c4F)c(Cl)cc23)CC1"}, {"compound_id": "LB-DB0E5F1BBD2B", "smiles": "COc1ccc2c(Oc3ccc(CC(=O)NO)cc3)ccnc2c1"}, {"compound_id": "LB-D598021B76B4", "smiles": "Nc1ncccc1-c1nc2ccc(-c3ccccc3)nc2n1-c1ccc(C2(N)CCC2)cc1"}, {"compound_id": "LB-3297D3A85C3D", "smiles": "C[C@H]1CCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)c(Cl)c1Cl"}, {"compound_id": "LB-6F359A136155", "smiles": "Cn1nnc(-c2oncc2CC(=O)N(C2CC3(CC3)C2)[C@@H](C(=O)NC23CC(C)(C2)C3)c2cc(F)ccc2F)n1"}, {"compound_id": "LB-A082B69067EE", "smiles": "Cn1nnc(-c2c(CC(=O)N(C3CC4(CC4)C3)[C@@H](C(=O)NC34CC(C)(C3)C4)c3ccccc3Cl)cnn2C)n1"}, {"compound_id": "LB-D79809631137", "smiles": "CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)c(F)cc3F)cnc2c1"}, {"compound_id": "LB-798EE9180AC1", "smiles": "CC(C)Oc1ccn2c(-c3ccnc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1"}, {"compound_id": "LB-2F1914FF0A25", "smiles": "COc1ccn2c(-c3cncc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1"}, {"compound_id": "LB-DE615FAEA79A", "smiles": "Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1"}, {"compound_id": "LB-9D43E7626B60", "smiles": "COc1cc(OC)c(Cl)c(-c2ccc3c(/C=C/c4ccc(C(=O)N5CCNCC5)cc4)n[nH]c3c2)c1Cl"}, {"compound_id": "LB-39ACEB186C0F", "smiles": "C=CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3cccc(Oc4ccccc4)c3)n2)C1"}, {"compound_id": "LB-8B2DA7CED65C", "smiles": "C[C@H]1CCCN(Cc2cc3c(C(F)(F)F)cn(-c4cccc([C@]5(c6nncn6C)C[C@@H](C)C5)c4)c(=O)c3[nH]2)C1"}, {"compound_id": "LB-A1B85099D582", "smiles": "Nc1cc(F)c(S(=O)(=O)N[C@H]2CNC2=O)cc1C(=O)Nc1ccc(F)c(C(F)F)c1"}, {"compound_id": "LB-AF568793AD2C", "smiles": "CCOC(=O)c1c(C2CN(c3cc(C(=O)NCCN(CC)CC)c4ccccc4n3)C2)nc2ccccn12"}]}

+ {"board": "CYP2D6", "n": 268, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-9166DC7F1C09", "smiles": "O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1"}, {"compound_id": "LB-D7B5C9134205", "smiles": "Fc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1"}, {"compound_id": "LB-4F194A64C6BA", "smiles": "Clc1ccc(C2(Cn3cncn3)COC(c3cc4ccc(Cl)cc4s3)=N2)cc1"}, {"compound_id": "LB-1FB36A7E8501", "smiles": "O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12"}, {"compound_id": "LB-2484862C7C3C", "smiles": "Br.Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2ccncc2)cc1F"}, {"compound_id": "LB-9E29751B6704", "smiles": "NCCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-CBB009CAE59E", "smiles": "NCCCCN(C[C@@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-450ED38B0CF1", "smiles": "NCCCCN(C[C@H]1Cc2cccnc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-420CFE62EB6F", "smiles": "NCCCCN(C[C@@H]1Cc2cccnc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-174E35B0C7D2", "smiles": "CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-A86A81FC3143", "smiles": "CN(C[C@@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-B9CAD8E70EAF", "smiles": "NC/C=C\\CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-AD9150400D95", "smiles": "NC/C=C/CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-8E2A1A0A067A", "smiles": "NCc1ccc(CN(C[C@H]2Cc3ncccc3CN2)[C@H]2CCCc3cccnc32)cc1"}, {"compound_id": "LB-BDBDF82A59EE", "smiles": "NC(=O)NCCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-71D4E02FBB0E", "smiles": "NC(=O)NC/C=C\\CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-7CECE9FE9053", "smiles": "NC(=O)NC/C=C/CN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-842961F3262F", "smiles": "CN(C)CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21"}, {"compound_id": "LB-6CFD972947C8", "smiles": 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- {"board": "HER2", "n": 236, "compounds": [{"compound_id": "LB-991EB117D1B7", "smiles": "CC(C)(C)/C=C(\\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1"}, {"compound_id": "LB-82523648E98F", "smiles": "CN1CCN(C(C)(C)/C=C(\\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1"}, {"compound_id": "LB-EA6475A528A5", "smiles": "Cc1ccc(-c2c(CN3CCCCC3)nc3scc(C(=O)O)n23)cc1"}, {"compound_id": "LB-6EB1FF983EC4", "smiles": "CCC(=O)NNC(=O)c1csc2ncc(-c3ccc(C)cc3)n12"}, {"compound_id": "LB-7E515F6D0890", "smiles": "CC(=O)NNC(=O)c1csc2ncc(-c3ccc(Br)cc3)n12"}, {"compound_id": "LB-D9801DF892CA", "smiles": "Cc1ccc(-c2c(CN3CCOCC3)nc3scc(C(=O)NN)n23)cc1"}, {"compound_id": "LB-4BF12D2D03EC", "smiles": "COc1ccc(-c2c(CN3CCOCC3)nc3scc(C(=O)NN)n23)cc1"}, {"compound_id": "LB-3D3E6EB3CBCF", "smiles": "NNC(=O)c1csc2nc(CN3CCOCC3)c(-c3ccc(Br)cc3)n12"}, {"compound_id": "LB-30C79A01F776", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3)co2)cc1"}, {"compound_id": "LB-8728D1B833AD", "smiles": "Fc1ccccc1NCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1"}, {"compound_id": "LB-E4A66B6F190A", "smiles": "Fc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-B2EFA8C70172", "smiles": "Fc1ccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1"}, {"compound_id": "LB-C5CE65A4186F", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3Cl)co2)cc1"}, {"compound_id": "LB-597660FDFCA5", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3cccc(Cl)c3)co2)cc1"}, {"compound_id": "LB-BF368DBE12DF", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccc(Cl)cc3)co2)cc1"}, {"compound_id": "LB-4CE705E02DAA", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3Br)co2)cc1"}, {"compound_id": "LB-0DE6C9E21E1E", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3cccc(Br)c3)co2)cc1"}, {"compound_id": "LB-320419EDD5C7", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccc(Br)cc3)co2)cc1"}, {"compound_id": "LB-E5F6563BE9BC", "smiles": "Cc1ccccc1NCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1"}, {"compound_id": "LB-91901FF522EF", "smiles": 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{"compound_id": "LB-7C5DEB306E4D", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1cccc(Cl)c1F"}, {"compound_id": "LB-5DDE0437CFBB", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(F)c(Cl)c1"}, {"compound_id": "LB-3AA6FEBA2A38", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": "LB-309E3784091E", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2cccc(F)c2)c(Cl)c1"}, {"compound_id": "LB-8C84CBDBD0CF", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1cccc(Cl)c1F"}, {"compound_id": "LB-489EB0B9DB7A", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(F)c(Cl)c1"}, {"compound_id": "LB-DA71CA8C2956", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": "LB-26AB3113738C", "smiles": "CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2cccc(F)c2)c(Cl)c1"}, {"compound_id": "LB-4BCB21DACE2F", "smiles": "O=C(/C=C/CN1CCCC1)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": "LB-EED30BBF8F8D", 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"LB-F621DC40F7C3", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-22699FD3CC2F", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccccc4)ncnc3cc2OC)C1"}, {"compound_id": "LB-A7CB38FCCF59", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4cccc5cnn(C)c45)ncnc3cc2OC)C1"}, {"compound_id": "LB-EACAA7C63257", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(CO)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-8292076E09C0", "smiles": "C=CC(=O)N1CC(Oc2ccc3ncnc(Nc4ccc(Br)c(Cl)c4)c3n2)C1"}, {"compound_id": "LB-5293FD9CFC38", "smiles": "CCOC(=O)C1=C(C(F)(F)F)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(S(=O)(=O)c2ccccc2)cc1"}, {"compound_id": "LB-FA683B4C4DE7", "smiles": "Cc1ccc(S(=O)(=O)c2ccc(C3C(C(=O)c4ccccc4)=C(N)NC4=C3C(=O)CC(C)(C)C4)cc2)cc1"}, {"compound_id": "LB-255C552BFEAD", "smiles": "C=CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4ccccc4OCCCN(C)C)cc3)c21"}, {"compound_id": "LB-7B8C5FB16C39", "smiles": "O=C(/C=C/CNC1CC1)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21"}, {"compound_id": "LB-58628AAF2B1F", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3cc(Br)c(CC(=O)N(C)C)cc3C)c3c(N)ncnc32)C1"}, {"compound_id": "LB-BA78146B4F8F", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3cc(C)c(CC(=O)N(C)C)cc3Cl)c3c(N)ncnc32)C1"}, {"compound_id": "LB-70D3EC5F52B4", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(CC(=O)N(C)C)c(C)c3Cl)c3c(N)ncnc32)C1"}, {"compound_id": "LB-1C9D61E72A2C", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(CC(=O)N(C)C)cc3C)c3c(N)ncnc32)C1"}, {"compound_id": "LB-372BC749240E", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(CC(=O)N(C)C)c4ccccc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-7C9B95C068BF", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(C(=O)N(C)C)cc3)c3c(N)ncnc32)C1"}, {"compound_id": "LB-A373EF7AD5D8", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(C(=O)N(C)C)cc3F)c3c(N)ncnc32)C1"}, {"compound_id": "LB-3AD65EFF74A8", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)c4cccnc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-620836F6F4A0", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)cc3CC)c3c(N)ncnc32)C1"}, {"compound_id": "LB-922A4FFA535A", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)c4ccccc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-326A2E9B5036", "smiles": "CN(C)C/C=C\\C(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)c4ccccc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-9FD25533E1DD", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(N(C)c4ccccc4)cc3C)c3c(N)ncnc32)C1"}, {"compound_id": "LB-097593599800", "smiles": "C=CC(=O)N1C(n2nc(Nc3ccc(CC(=O)N(C)C)cc3Cl)c3c(N)ncnc32)CC[C@H]1C"}, {"compound_id": "LB-4CB460A7D260", "smiles": "C=CC(=O)N1C(n2nc(Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)CC[C@H]1C"}, {"compound_id": "LB-95A1053BB8FD", "smiles": "Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2ncnn2cn1"}, {"compound_id": "LB-F676FF2D706C", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C"}, {"compound_id": "LB-2237CCAAF24C", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C(F)=C/[C@H]1CCCN1C"}, {"compound_id": "LB-0921B16258F2", "smiles": "O=C(Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)c1ccc(CNCCO)cc1"}, {"compound_id": "LB-6B3446AC3D1F", "smiles": "C=CC(=O)N1CCN(C(=O)Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)[C@H](C)C1"}, {"compound_id": "LB-7B47D92D26C2", "smiles": "C=CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC"}, {"compound_id": "LB-8E1EE28E3D0A", "smiles": "COCCOc1cc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2cc1OCCOC"}, {"compound_id": "LB-08C5A7280239", "smiles": "COc1cc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2cc1OC"}, {"compound_id": "LB-5FAF313B9AFA", "smiles": "COc1ccc2c(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)ncnc2c1"}, {"compound_id": "LB-5A5BED750791", "smiles": "COCCOc1ccc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2c1"}, {"compound_id": "LB-600823CD525E", "smiles": "Cc1ccc2cccc(Oc3ccc(Nc4ncnc5ccc(NC(=O)C6CCCC6)cc45)cc3C)c2n1"}, {"compound_id": "LB-45FE6ED6FC4A", "smiles": "Cc1ccc2cccc(Oc3ccc(Nc4ncnc5ccc(NC6CCCC6)cc45)cc3C)c2n1"}, {"compound_id": "LB-C0BFB79DC1AF", "smiles": "COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1OCCCCn1ccnc1[N+](=O)[O-]"}, {"compound_id": "LB-244A694CA247", "smiles": "COc1cc2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2cc1OCCCN1CCN(CCCCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1"}, {"compound_id": "LB-CAEF4468CD6A", "smiles": "C=CC(=O)NC1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-2EA5CEC1AAA3", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C"}, {"compound_id": "LB-BB0661363A13", "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)cc3)c3c(N)ncnc32)C1"}, {"compound_id": "LB-21D0074B4FEF", "smiles": "COc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@@H]1CCN(C)CC1(F)F"}, {"compound_id": "LB-2C15367CCEAE", "smiles": "C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccccc5)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-5FAB47B5BEE3", "smiles": "C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-BA1958237F1B", "smiles": "C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-7C21A041B65F", "smiles": "CN1CCC[C@H]1/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": "LB-908B6C98BEA0", "smiles": "Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)ccc1Oc1ccn2ncnc2c1"}, {"compound_id": "LB-9D3DE08A328C", "smiles": "Cc1cc(Nc2ncnc3cccc(O[C@H]4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1"}, {"compound_id": "LB-F6161ED74A04", "smiles": "Cc1ccc2nc(NC(=O)CSc3nc(O)c(C#N)c(-c4coc5ccccc5c4=O)n3)sc2c1"}, {"compound_id": "LB-A55DE5082AA8", "smiles": "COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-6C638ECBD483", "smiles": "C=CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3cccc(Oc4ccccc4)c3)n2)C1"}]}

+ {"board": "HER2", "n": 236, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-991EB117D1B7", "smiles": "CC(C)(C)/C=C(\\C#N)C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3F)c3c(N)ncnc32)C1"}, {"compound_id": "LB-82523648E98F", "smiles": "CN1CCN(C(C)(C)/C=C(\\C#N)C(=O)N2CCC[C@@H](n3nc(-c4ccc(Oc5ccccc5)cc4F)c4c(N)ncnc43)C2)CC1"}, {"compound_id": "LB-EA6475A528A5", "smiles": "Cc1ccc(-c2c(CN3CCCCC3)nc3scc(C(=O)O)n23)cc1"}, {"compound_id": "LB-6EB1FF983EC4", "smiles": "CCC(=O)NNC(=O)c1csc2ncc(-c3ccc(C)cc3)n12"}, {"compound_id": "LB-7E515F6D0890", "smiles": "CC(=O)NNC(=O)c1csc2ncc(-c3ccc(Br)cc3)n12"}, {"compound_id": "LB-D9801DF892CA", "smiles": "Cc1ccc(-c2c(CN3CCOCC3)nc3scc(C(=O)NN)n23)cc1"}, {"compound_id": "LB-4BF12D2D03EC", "smiles": "COc1ccc(-c2c(CN3CCOCC3)nc3scc(C(=O)NN)n23)cc1"}, {"compound_id": "LB-3D3E6EB3CBCF", "smiles": "NNC(=O)c1csc2nc(CN3CCOCC3)c(-c3ccc(Br)cc3)n12"}, {"compound_id": "LB-30C79A01F776", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3)co2)cc1"}, {"compound_id": "LB-8728D1B833AD", "smiles": "Fc1ccccc1NCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1"}, {"compound_id": "LB-E4A66B6F190A", "smiles": "Fc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-B2EFA8C70172", "smiles": "Fc1ccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1"}, {"compound_id": "LB-C5CE65A4186F", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3Cl)co2)cc1"}, {"compound_id": "LB-597660FDFCA5", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3cccc(Cl)c3)co2)cc1"}, {"compound_id": "LB-BF368DBE12DF", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccc(Cl)cc3)co2)cc1"}, {"compound_id": "LB-4CE705E02DAA", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccccc3Br)co2)cc1"}, {"compound_id": "LB-0DE6C9E21E1E", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3cccc(Br)c3)co2)cc1"}, {"compound_id": "LB-320419EDD5C7", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(CNc3ccc(Br)cc3)co2)cc1"}, {"compound_id": "LB-E5F6563BE9BC", "smiles": "Cc1ccccc1NCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1"}, {"compound_id": "LB-91901FF522EF", "smiles": "Cc1cccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-9792549188B5", "smiles": "Cc1ccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1"}, {"compound_id": "LB-F47B836CB230", "smiles": "COc1ccccc1NCc1coc(/C=C/c2ccc(C(F)(F)F)cc2)n1"}, {"compound_id": "LB-03C39307957A", "smiles": "COc1ccc(NCc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)cc1"}, {"compound_id": "LB-748F4CEA233A", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccccc5)ccc43)co2)cc1"}, {"compound_id": "LB-BEB4E0B1E5D3", "smiles": "Fc1ccccc1-c1ccc2c(ccn2Cc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-DE7B09C6E02C", "smiles": "Fc1cccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)c1"}, {"compound_id": "LB-854C640F32C4", "smiles": "Fc1ccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)cc1"}, {"compound_id": "LB-4248C97E1C77", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccccc5Cl)ccc43)co2)cc1"}, {"compound_id": "LB-794C04F0478E", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5cccc(Cl)c5)ccc43)co2)cc1"}, {"compound_id": "LB-8B174037E18F", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccc(Cl)cc5)ccc43)co2)cc1"}, {"compound_id": "LB-CF67B7BC4FFF", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccccc5Br)ccc43)co2)cc1"}, {"compound_id": "LB-093C236B5FE3", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5cccc(Br)c5)ccc43)co2)cc1"}, {"compound_id": "LB-52300A04CD4B", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(Cn3ccc4cc(-c5ccc(Br)cc5)ccc43)co2)cc1"}, {"compound_id": "LB-056C70E3177C", "smiles": "Cc1ccccc1-c1ccc2c(ccn2Cc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-0D792FB12C31", "smiles": "Cc1cccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)c1"}, {"compound_id": "LB-0FB707D2A462", "smiles": "Cc1ccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)cc1"}, {"compound_id": "LB-B2681DF70BC8", "smiles": "COc1ccccc1-c1ccc2c(ccn2Cc2coc(/C=C/c3ccc(C(F)(F)F)cc3)n2)c1"}, {"compound_id": "LB-0CC29BD141C2", "smiles": "COc1cccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)c1"}, {"compound_id": "LB-7153E7B5D026", "smiles": "COc1ccc(-c2ccc3c(ccn3Cc3coc(/C=C/c4ccc(C(F)(F)F)cc4)n3)c2)cc1"}, {"compound_id": "LB-86E76E5CADD1", "smiles": "FC(F)(F)c1ccc(/C=C/c2nc(COc3ccc(CCCCn4ccnn4)cc3)co2)cc1"}, {"compound_id": "LB-281C39083C96", "smiles": "CC#CC(=O)N1CCC[C@H]1n1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)ncnc21"}, {"compound_id": "LB-C104B41CC03C", "smiles": "C=CC(=O)N1CCC([C@@H]2CCNC3C(C(N)=O)C(c4ccc(Oc5ccccc5)cc4)=NN32)CC1"}, {"compound_id": "LB-55C9260FD95E", "smiles": "CC(C)(C)c1cc(/C=C(\\C#N)C(N)=S)cc(C(C)(C)C)c1O"}, {"compound_id": "LB-0D8BA5721AF6", "smiles": "CCN(CC)CC1CCN(c2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1"}, {"compound_id": "LB-CA6240189C20", "smiles": "CCN1CCN(Cc2ccc(-c3cc4c(N[C@H](C)c5ccccc5)ncnc4[nH]3)cc2)CC1"}, {"compound_id": "LB-E91852AA5BD6", "smiles": "C=CC(=O)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1"}, {"compound_id": "LB-99AF48172580", "smiles": "O=C(CCCl)Nc1ccc2ncnc(Nc3ccc4[nH]cc(Br)c4c3)c2c1"}, {"compound_id": "LB-95D311980035", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C"}, {"compound_id": "LB-CEA37483DBA1", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2ccnc2c1"}, {"compound_id": "LB-EC9263786D7E", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2ncnc2c1"}, {"compound_id": "LB-9F307BA1DD6D", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccc2nccn2c1"}, {"compound_id": "LB-139288253E71", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cnc2ccnn2c1"}, {"compound_id": "LB-5F2E5868691D", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2nccn2cn1"}, {"compound_id": "LB-4C3E6B99F6CE", "smiles": "Cc1cc(Nc2ncnc3cc(O)c(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1ccn2cnnc2c1"}, {"compound_id": "LB-08893D808F27", "smiles": 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{"compound_id": "LB-F24B0B31977D", "smiles": "O=C(/C=C/CN1CCCC1)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": "LB-1E2FD6A001D6", "smiles": "O=C(/C=C/CN1CCCCC1)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": "LB-415B9B0C9BF9", "smiles": "CN1CCC[C@@H]1/C=C/C(=O)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": "LB-43CF510F82CB", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)cc4Cl)ncnc3cc2OC)CC1"}, {"compound_id": "LB-CF1C42C1E48C", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)cc4Cl)ncnc3cn2)C1"}, {"compound_id": "LB-4BA475791AC6", "smiles": "C=CC(=O)N1CC(OC2=CC3C(Nc4ccc(Cl)c(Cl)c4)=NC=NC3C=C2OC)C1"}, {"compound_id": "LB-543A3CAC5970", "smiles": "C=CC(=O)N1CCC(OC2=CC3C(Nc4ccc(Cl)c(Cl)c4F)=C(C#N)C=NC3C=C2OC)CC1"}, {"compound_id": "LB-7280D6E21BF7", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)cc4Cl)ncnc3cc2OC)C1"}, {"compound_id": "LB-04739B2046D3", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1"}, {"compound_id": 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"smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4)ncnc3cc2OC)CC1"}, {"compound_id": "LB-CFB2495F4943", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-95B557E8246D", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)ncnc3cc2OC)CC1"}, {"compound_id": "LB-8D82F5D78A0C", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Br)c(Cl)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-66F42B3113D3", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4cccc(C5CC5)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-E10A160F6F4D", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)c(Cl)c4F)ncnc3cc2OC)C1"}, {"compound_id": "LB-47F1C83BC795", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(C(F)(F)F)cc4)ncnc3cc2OC)C1"}, {"compound_id": "LB-15DD77E8582C", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Br)c(Cl)c4)ncnc3cc2OC)CC1"}, {"compound_id": "LB-D1947524A54D", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccccc4)ncnc3cc2OC)CC1"}, {"compound_id": "LB-855DFB16811A", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Cl)cc4Cl)ncnc3cc2OC)C1"}, {"compound_id": "LB-4C6882A4A2C1", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccccc4)ncnc3cc2OC)C1"}, {"compound_id": "LB-5AF94B7E3332", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(OC(F)(F)F)c(Cl)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-F621DC40F7C3", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4cccc(-c5cnco5)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-22699FD3CC2F", "smiles": "C=CC(=O)N1CCC(Oc2cc3c(Nc4ccccc4)ncnc3cc2OC)C1"}, {"compound_id": "LB-A7CB38FCCF59", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4cccc5cnn(C)c45)ncnc3cc2OC)C1"}, {"compound_id": "LB-EACAA7C63257", "smiles": "C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Cl)c(CO)c4)ncnc3cc2OC)C1"}, {"compound_id": "LB-8292076E09C0", "smiles": "C=CC(=O)N1CC(Oc2ccc3ncnc(Nc4ccc(Br)c(Cl)c4)c3n2)C1"}, {"compound_id": "LB-5293FD9CFC38", "smiles": "CCOC(=O)C1=C(C(F)(F)F)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(S(=O)(=O)c2ccccc2)cc1"}, {"compound_id": "LB-FA683B4C4DE7", "smiles": "Cc1ccc(S(=O)(=O)c2ccc(C3C(C(=O)c4ccccc4)=C(N)NC4=C3C(=O)CC(C)(C)C4)cc2)cc1"}, {"compound_id": "LB-255C552BFEAD", "smiles": "C=CC(=O)N1CCOc2c1ccc1ncnc(Nc3ccc(Oc4ccccc4OCCCN(C)C)cc3)c21"}, {"compound_id": "LB-7B8C5FB16C39", "smiles": "O=C(/C=C/CNC1CC1)N1CCOc2c1ccc1ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c21"}, {"compound_id": "LB-58628AAF2B1F", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3cc(Br)c(CC(=O)N(C)C)cc3C)c3c(N)ncnc32)C1"}, {"compound_id": "LB-BA78146B4F8F", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3cc(C)c(CC(=O)N(C)C)cc3Cl)c3c(N)ncnc32)C1"}, {"compound_id": "LB-70D3EC5F52B4", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(CC(=O)N(C)C)c(C)c3Cl)c3c(N)ncnc32)C1"}, {"compound_id": "LB-1C9D61E72A2C", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(CC(=O)N(C)C)cc3C)c3c(N)ncnc32)C1"}, {"compound_id": "LB-372BC749240E", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(CC(=O)N(C)C)c4ccccc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-7C9B95C068BF", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(C(=O)N(C)C)cc3)c3c(N)ncnc32)C1"}, {"compound_id": "LB-A373EF7AD5D8", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(C(=O)N(C)C)cc3F)c3c(N)ncnc32)C1"}, {"compound_id": "LB-3AD65EFF74A8", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)c4cccnc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-620836F6F4A0", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)cc3CC)c3c(N)ncnc32)C1"}, {"compound_id": "LB-922A4FFA535A", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)c4ccccc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-326A2E9B5036", "smiles": "CN(C)C/C=C\\C(=O)N1CCCC(n2nc(Nc3ccc(OC(=O)N(C)C)c4ccccc34)c3c(N)ncnc32)C1"}, {"compound_id": "LB-9FD25533E1DD", "smiles": "C=CC(=O)N1CCCC(n2nc(Nc3ccc(N(C)c4ccccc4)cc3C)c3c(N)ncnc32)C1"}, {"compound_id": "LB-097593599800", "smiles": "C=CC(=O)N1C(n2nc(Nc3ccc(CC(=O)N(C)C)cc3Cl)c3c(N)ncnc32)CC[C@H]1C"}, {"compound_id": "LB-4CB460A7D260", "smiles": "C=CC(=O)N1C(n2nc(Nc3ccc(CC(=O)N(C)C)c(C)c3C)c3c(N)ncnc32)CC[C@H]1C"}, {"compound_id": "LB-95A1053BB8FD", "smiles": "Cc1cc(Nc2ncnc3ccc(NC(=O)/C=C/[C@H]4CCCN4C)cc23)ccc1Oc1cc2ncnn2cn1"}, {"compound_id": "LB-F676FF2D706C", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/[C@H]1CCCN1C"}, {"compound_id": "LB-2237CCAAF24C", "smiles": "CCOc1cc2ncnc(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C(F)=C/[C@H]1CCCN1C"}, {"compound_id": "LB-0921B16258F2", "smiles": "O=C(Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1)c1ccc(CNCCO)cc1"}, {"compound_id": "LB-6B3446AC3D1F", "smiles": "C=CC(=O)N1CCN(C(=O)Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)[C@H](C)C1"}, {"compound_id": "LB-7B47D92D26C2", "smiles": "C=CC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)Oc1cc2c(Nc3ccc(Cl)c(Cl)c3F)ncnc2cc1OC"}, {"compound_id": "LB-8E1EE28E3D0A", "smiles": "COCCOc1cc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2cc1OCCOC"}, {"compound_id": "LB-08C5A7280239", "smiles": "COc1cc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2cc1OC"}, {"compound_id": "LB-5FAF313B9AFA", "smiles": "COc1ccc2c(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)ncnc2c1"}, {"compound_id": "LB-5A5BED750791", "smiles": "COCCOc1ccc2ncnc(Nc3ccc(Oc4cccc5ccc(C)nc45)c(C)c3)c2c1"}, {"compound_id": "LB-600823CD525E", "smiles": "Cc1ccc2cccc(Oc3ccc(Nc4ncnc5ccc(NC(=O)C6CCCC6)cc45)cc3C)c2n1"}, {"compound_id": "LB-45FE6ED6FC4A", "smiles": "Cc1ccc2cccc(Oc3ccc(Nc4ncnc5ccc(NC6CCCC6)cc45)cc3C)c2n1"}, {"compound_id": "LB-C0BFB79DC1AF", "smiles": "COc1cc2ncnc(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1OCCCCn1ccnc1[N+](=O)[O-]"}, {"compound_id": "LB-244A694CA247", "smiles": "COc1cc2c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)ncnc2cc1OCCCN1CCN(CCCCCCCNc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1"}, {"compound_id": "LB-CAEF4468CD6A", "smiles": "C=CC(=O)NC1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-2EA5CEC1AAA3", "smiles": "CCOc1cc2ncc(C#N)c(Nc3ccc(Oc4ccn5ncnc5c4)c(C)c3)c2cc1NC(=O)/C=C/CN(C)C"}, {"compound_id": "LB-BB0661363A13", "smiles": "C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)cc3)c3c(N)ncnc32)C1"}, {"compound_id": "LB-21D0074B4FEF", "smiles": "COc1ccc2ncnc(Nc3ccc(Oc4cc5ncnn5cn4)c(C)c3)c2c1O[C@@H]1CCN(C)CC1(F)F"}, {"compound_id": "LB-2C15367CCEAE", "smiles": "C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccccc5)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-5FAB47B5BEE3", "smiles": "C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-BA1958237F1B", "smiles": "C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccc6c(c5)ncn6C)c(C)c4)c3n2)CC1"}, {"compound_id": "LB-7C21A041B65F", "smiles": "CN1CCC[C@H]1/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(OCc2ccccn2)c(Cl)c1"}, {"compound_id": "LB-908B6C98BEA0", "smiles": "Cc1cc(Nc2ncnc3cccc(OC4CCN(C)CC4)c23)ccc1Oc1ccn2ncnc2c1"}, {"compound_id": "LB-9D3DE08A328C", "smiles": "Cc1cc(Nc2ncnc3cccc(O[C@H]4CCN(C)CC4(F)F)c23)ccc1Oc1ccn2ncnc2c1"}, {"compound_id": "LB-F6161ED74A04", "smiles": "Cc1ccc2nc(NC(=O)CSc3nc(O)c(C#N)c(-c4coc5ccccc5c4=O)n3)sc2c1"}, {"compound_id": "LB-A55DE5082AA8", "smiles": "COc1cc(N2CCC(N3CCN(CC4CCN(c5ccc6c(c5)CN(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1"}, {"compound_id": "LB-6C638ECBD483", "smiles": "C=CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3cccc(Oc4ccccc4)c3)n2)C1"}]}

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{"compound_id": "LB-EF59FCEF0AB5", "smiles": "COc1nc(F)ccc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1"}, {"compound_id": "LB-9E74D8776104", "smiles": "CNC(=O)c1nccc2cc(-c3cncc(Nc4ccc(OC5CC5)nc4)c3C)[nH]c12"}, {"compound_id": "LB-4EE765F29A70", "smiles": "Cc1nc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)nc4)nc3)c2c(C)c1O"}, {"compound_id": "LB-7EB6295AEC64", "smiles": "COc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1"}, {"compound_id": "LB-0BB1604AA36A", "smiles": "CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1"}, {"compound_id": "LB-0FA64BD4B86F", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-553EBF5CE85F", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCCCC5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-273877351355", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCCC5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-14D0E25A2D76", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC(F)(F)CC5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-7C3E7BD5B58F", "smiles": "Cc1nc(NC(=O)N2CCC3(CCC(F)(F)CC3)C2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1"}, {"compound_id": "LB-620E6EDACAFF", "smiles": "Cc1nc(NC(=O)N2CCC3(CCC3)C2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1"}, {"compound_id": "LB-A44882036F4B", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCCC(F)(F)C5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-5E0A77F027E7", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC(=O)C5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-DB4650A83E04", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC(O)C5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-F940E2118B98", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC(F)(F)C5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-A1A114AB61E5", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CNC5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-8CF28B41BFE8", "smiles": "CC(=O)N1CC2(CCN(C(=O)Nc3ccc(Oc4ccnc(-c5cnn(C)c5)c4)cn3)C2=O)C1"}, {"compound_id": "LB-A9B99249E80C", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CN(S(C)(=O)=O)C5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-E3DA07F8D917", "smiles": "Cc1cc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(C)n1"}, {"compound_id": "LB-B5D3E972B7B2", "smiles": "COc1cc2nccc(Oc3ccc(NC(=O)NC4CC4)c(Cl)c3)c2cc1C(N)=O"}, {"compound_id": "LB-3E4801A02F8F", "smiles": "CC#CC1=Nc2cc(NC(=O)Cc3ncc(Oc4ccnc5cc(OC)ccc45)cc3OC)ccc2C(C)(C)O1"}, {"compound_id": "LB-D2F0DB1434CD", "smiles": "COc1nc(-c2cc(-c3cnn(C)c3)cnc2N)cc2c1C(=O)N(CC(F)(F)F)CC2"}, {"compound_id": "LB-A773EC187FB5", "smiles": "CN1CCC(Nc2nc(Nc3ccc(Oc4ccccc4)cc3)c3c(=O)[nH]cc(Br)c3n2)CC1"}, {"compound_id": "LB-2B6885DA1AE5", "smiles": "CC(C)(C)c1cc(NC(=O)Nc2ccc(C#Cc3ccc(OCCCN4CCOCC4)cc3)cc2)no1"}, {"compound_id": "LB-7BCDB0EBFFEC", "smiles": "C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F"}, {"compound_id": "LB-251211FA5BF5", "smiles": "C=CC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1"}, {"compound_id": "LB-A8D1E68EC237", "smiles": "C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C"}, {"compound_id": "LB-F042EECD6915", "smiles": "C=CC(=O)Nc1ccc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1"}, {"compound_id": "LB-0FB90D2895A0", "smiles": "C=CC(=O)Nc1cc(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1N1CCN(C)CC1"}, {"compound_id": "LB-42DFEEABE86D", "smiles": "C=Cc1nc2cc(C(=O)Nc3ccc(C)c(C#Cc4cnc5cccnn45)c3)ccc2s1"}, {"compound_id": "LB-03259DD3B356", "smiles": "Cc1ccc(NC(=O)c2ccc3scnc3c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-B22C5413BB40", "smiles": "Cc1ccc(NC(=O)c2ccc3sc(-c4c[nH]nc4C(C)C)nc3c2)cc1C#Cc1cnc2cccnn12"}, {"compound_id": "LB-1CBD9B480E75", "smiles": "C=CC(=O)N1CCC(C(=O)Nc2ccc(C)c(C#Cc3cnc4cccnn34)c2)CC1"}, {"compound_id": "LB-D928A88D0FF0", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F"}, {"compound_id": "LB-2E269F741385", "smiles": "C=CC(=O)Nc1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(C(F)(F)F)c1"}, {"compound_id": "LB-097C264EC594", "smiles": "C=CC(=O)Nc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cnc3cccnn23)c1"}, {"compound_id": "LB-5002A42D1607", "smiles": "CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(F)(F)F"}, {"compound_id": "LB-BA7C67C6139B", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1"}, {"compound_id": "LB-04015259015D", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C1CC1"}, {"compound_id": "LB-408A5181542F", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1-c1cnn(C)c1"}, {"compound_id": "LB-449057D8E9C4", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1I"}, {"compound_id": "LB-BB385C05A450", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)c2ccccc12"}, {"compound_id": "LB-DABE587E294F", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cncn3C)c2)cc1C(=O)OC"}, {"compound_id": "LB-29055070334E", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC"}, {"compound_id": "LB-D9D8F24C3CE7", "smiles": "CCC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC"}, {"compound_id": "LB-C2E41761B82A", "smiles": "COC(=O)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1NC(=O)CCl"}, {"compound_id": "LB-C3EBD1D3EC77", "smiles": "CC#CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC"}, {"compound_id": "LB-25C319594693", "smiles": "COC(=O)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1NCc1ccccc1"}, {"compound_id": "LB-EC74C8F8C964", "smiles": "C=CC(=O)Nc1ccc2[nH]c(-c3ccc(C)c(C#Cc4cnc5cccnn45)c3)nc2c1"}, {"compound_id": "LB-706048E2EA21", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1-c1ccsc1"}, {"compound_id": "LB-035FF0AFABF6", "smiles": "Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1"}]}

+ {"board": "KIT", "n": 158, "source": "ChEMBL_37 (EMBL-EBI)", "source_url": "https://www.ebi.ac.uk/chembl/", "license": "CC BY-SA 3.0 Unported", "license_url": "https://creativecommons.org/licenses/by-sa/3.0/", "attribution": "Derived from ChEMBL (EMBL-EBI), licensed CC BY-SA 3.0. Redistribution must retain attribution and the same license.", "note": "구조만 포함한다. 라벨은 배포하지 않는다.", "compounds": [{"compound_id": "LB-CC86D42FBC69", "smiles": "COc1ccc(CNc2ccc3c(c2)ncn3-c2ccccc2)cc1OC"}, {"compound_id": "LB-CC276E85C7E5", "smiles": "COc1cc(CNc2ccc3c(c2)ncn3-c2ccccc2)ccc1OCCO"}, {"compound_id": "LB-B776D039661F", "smiles": "CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCNCC4)CC3)c(OC)c2)nc1NC1CCOCC1"}, {"compound_id": "LB-657688017EA5", "smiles": "CNc1nc(Nc2ccc(C(N)=O)nc2)ncc1C(F)(F)F"}, {"compound_id": "LB-F6967A9B7EB2", "smiles": "C[C@H]1CC[C@H](Nc2nc(Nc3ccc(C(N)=O)nc3)ncc2C(F)(F)F)CC1"}, {"compound_id": "LB-DF4071DEA27D", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](O)CC3)n2)cn1"}, {"compound_id": "LB-6E32A41BFCD9", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cn1"}, {"compound_id": "LB-049E58B1FA95", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC(N)CC3)n2)cn1"}, {"compound_id": "LB-D269A208DC4F", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N3CCC(O)CC3)n2)cn1"}, {"compound_id": "LB-39DFCC3816EE", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](O)CC3)n2)cc1"}, {"compound_id": "LB-F14BD4446F24", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](O)CC3)n2)cc1"}, {"compound_id": "LB-195952C503C5", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](N)CC3)n2)cc1"}, {"compound_id": "LB-7FC5694CD01A", "smiles": "NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1"}, {"compound_id": "LB-8C3940CED881", "smiles": "CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1"}, {"compound_id": "LB-7385D750D10E", "smiles": "CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1"}, {"compound_id": "LB-52E276F2FFED", "smiles": "CC(=O)Nc1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1"}, {"compound_id": "LB-32951DDD5D96", "smiles": "N[C@H]1CC[C@@H](Nc2nc(Nc3ccc(NC(=O)C4CC4)cc3)ncc2C(F)(F)F)CC1"}, {"compound_id": "LB-32C7870243B2", "smiles": "COc1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)ccc1C(N)=O"}, {"compound_id": "LB-E3D46F6B828C", "smiles": "Cc1cc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)ccc1C(N)=O"}, {"compound_id": "LB-2DB730C18110", "smiles": "N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(=O)[nH]ccc4c3)ncc2C(F)(F)F)CC1"}, {"compound_id": "LB-723430AF23D1", "smiles": "Cn1ccc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2c1=O"}, {"compound_id": "LB-B285683FB989", "smiles": "N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(=O)n(CCO)ccc4c3)ncc2C(F)(F)F)CC1"}, {"compound_id": "LB-A53F0CBDDBBC", "smiles": "N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(=O)n(CC5CC5)ccc4c3)ncc2C(F)(F)F)CC1"}, {"compound_id": "LB-FB2C9F8A441C", "smiles": "N[C@H]1CC[C@@H](Nc2nc(Nc3ccc4c(c3)CNC4=O)ncc2C(F)(F)F)CC1"}, {"compound_id": "LB-B0590C639677", "smiles": "CN1Cc2cc(Nc3ncc(C(F)(F)F)c(N[C@H]4CC[C@@H](N)CC4)n3)ccc2C1=O"}, {"compound_id": "LB-C14E6F02B01F", "smiles": "CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1"}, {"compound_id": "LB-1727F1867358", "smiles": "CNC(=O)c1cccc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1"}, {"compound_id": "LB-7C1383517843", "smiles": "CNC(=O)c1cncc(-c2cnc3cc(-c4cnn(C)c4)c(OC4CCOC4)nn23)c1"}, {"compound_id": "LB-76E1FD007BD9", "smiles": "CNC(=O)c1ccc(F)c(-c2cnc3cc(-c4cnn(C)c4)c(OC)nn23)c1"}, {"compound_id": "LB-FCA5F310DC27", "smiles": "CNC(=O)c1cc(C)cc(-c2cnc3cc(-c4cnn(C(C)C)c4)c(O[C@H]4CCOC4)nn23)c1"}, {"compound_id": "LB-DED4E298324B", "smiles": "CNC(=O)c1cc(C)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1"}, {"compound_id": "LB-EF7BF10CF229", "smiles": "CNC(=O)c1cc(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c(F)c(C(F)F)c1"}, {"compound_id": "LB-96537E565C34", "smiles": "CNC(=O)c1cc(F)c(F)c(-c2cnc3cc(-c4cnn(C)c4)c(O[C@H]4CCOC4)nn23)c1"}, {"compound_id": "LB-3A91AA481124", "smiles": "COc1cc2c(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCCCC4)cc3F)ccnc2cc1OCCCN1CCOCC1"}, {"compound_id": "LB-EBE9D264E1A4", "smiles": "Cc1nc(-c2cnc(NC(C)C)n(C)c2=O)ccc1Oc1ccnc(-c2cnn(C)c2)c1"}, {"compound_id": "LB-B2C3455256F5", "smiles": 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{"compound_id": "LB-EF59FCEF0AB5", "smiles": "COc1nc(F)ccc1CNc1ccc(Cc2c[nH]c3ncc(C)cc23)c(F)n1"}, {"compound_id": "LB-9E74D8776104", "smiles": "CNC(=O)c1nccc2cc(-c3cncc(Nc4ccc(OC5CC5)nc4)c3C)[nH]c12"}, {"compound_id": "LB-4EE765F29A70", "smiles": "Cc1nc2[nH]cc(Cc3ccc(NCc4ccc(C(F)(F)F)nc4)nc3)c2c(C)c1O"}, {"compound_id": "LB-7EB6295AEC64", "smiles": "COc1ccc(-c2ccnc3c(-c4noc(C)n4)c(C)nn23)cc1"}, {"compound_id": "LB-0BB1604AA36A", "smiles": "CNC(=O)c1cc(Oc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2)ccn1"}, {"compound_id": "LB-0FA64BD4B86F", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-553EBF5CE85F", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCCCC5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-273877351355", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCCC5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-14D0E25A2D76", "smiles": "Cn1cc(-c2cc(Oc3ccc(NC(=O)N4CCC5(CCC(F)(F)CC5)C4=O)nc3)ccn2)cn1"}, {"compound_id": "LB-7C3E7BD5B58F", "smiles": 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"COC(=O)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1NC(=O)CCl"}, {"compound_id": "LB-C3EBD1D3EC77", "smiles": "CC#CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1C(=O)OC"}, {"compound_id": "LB-25C319594693", "smiles": "COC(=O)c1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)ccc1NCc1ccccc1"}, {"compound_id": "LB-EC74C8F8C964", "smiles": "C=CC(=O)Nc1ccc2[nH]c(-c3ccc(C)c(C#Cc4cnc5cccnn45)c3)nc2c1"}, {"compound_id": "LB-706048E2EA21", "smiles": "C=CC(=O)Nc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc1-c1ccsc1"}, {"compound_id": "LB-035FF0AFABF6", "smiles": "Nc1cc(-c2ccc3c(/C=C/c4ccc(CN5CCOCC5)c(F)c4)n[nH]c3c2)ccn1"}]}

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@@ -9,204 +9,184 @@
      그것들이 doctype 앞에 놓이고 페이지 전체가 쿼크 모드로 떨어진다. -->
 <style>
   :root{
-    --bg:#f7f8fa; --bg2:#eef1f5; --card:#fff; --ink:#12141a; --ink2:#3c4351;
-    --muted:#6b7280; --line:#e4e7ec; --line2:#d3d8e0;
-    --acc:#2a4d8f; --acc2:#4d7fd6; --soft:#e8eff9;
-    --warn:#9a6a00; --warnbg:#fff5dc; --good:#15794c; --goodbg:#e4f5ec;
-    --bad:#a8352a; --badbg:#fdeceb;
-    --mono:ui-monospace,SFMono-Regular,Menlo,Consolas,monospace;
-    --r:14px; --sh:0 1px 2px rgba(16,24,40,.04),0 1px 3px rgba(16,24,40,.06);
-    --sh2:0 4px 6px -1px rgba(16,24,40,.06),0 12px 20px -4px rgba(16,24,40,.08);
   }
   @media (prefers-color-scheme:dark){:root:not([data-theme="light"]){
-    --bg:#0d0f13; --bg2:#12151b; --card:#161a21; --ink:#e9ecf1; --ink2:#c2c8d2;
-    --muted:#8d95a3; --line:#242932; --line2:#2f3540;
-    --acc:#7fa6ea; --acc2:#5b86d4; --soft:#141d2d;
-    --warn:#e2b451; --warnbg:#251f10; --good:#4ecb92; --goodbg:#0f2419;
-    --bad:#f08a7e; --badbg:#2a1512;
-    --sh:0 1px 2px rgba(0,0,0,.3); --sh2:0 8px 24px rgba(0,0,0,.4);}}
   :root[data-theme="dark"]{
-    --bg:#0d0f13;--bg2:#12151b;--card:#161a21;--ink:#e9ecf1;--ink2:#c2c8d2;
-    --muted:#8d95a3;--line:#242932;--line2:#2f3540;--acc:#7fa6ea;--acc2:#5b86d4;
-    --soft:#141d2d;--warn:#e2b451;--warnbg:#251f10;--good:#4ecb92;--goodbg:#0f2419;
-    --bad:#f08a7e;--badbg:#2a1512;--sh:0 1px 2px rgba(0,0,0,.3);--sh2:0 8px 24px rgba(0,0,0,.4);}
   *{box-sizing:border-box}
-  html{scroll-behavior:smooth}
-  body{margin:0;background:var(--bg);color:var(--ink);line-height:1.65;font-size:15px;
     font-family:-apple-system,BlinkMacSystemFont,"Pretendard","Apple SD Gothic Neo",
-    "Malgun Gothic",Segoe UI,Roboto,sans-serif;-webkit-font-smoothing:antialiased;
-    text-rendering:optimizeLegibility}
-  .wrap{max-width:1000px;margin:0 auto;padding:0 22px}
-  a{color:var(--acc);text-decoration:none}
-  a:hover{text-decoration:underline}
-  .mono,code{font-family:var(--mono);font-variant-numeric:tabular-nums}
   .dim{color:var(--muted)}
-  /* ── nav ── */
-  nav{position:sticky;top:0;z-index:20;background:color-mix(in srgb,var(--bg) 82%,transparent);
-      backdrop-filter:saturate(180%) blur(14px);border-bottom:1px solid var(--line)}
-  nav .in{max-width:1000px;margin:0 auto;padding:11px 22px;display:flex;align-items:center;gap:12px}
-  .lg{font-weight:800;letter-spacing:-.035em;font-size:17px;color:var(--ink)}
-  .lg:hover{text-decoration:none}
-  .lg i{color:var(--acc);font-style:normal}
   .sp{flex:1}
-  .chip{font-size:11px;font-family:var(--mono);padding:3px 9px;border-radius:99px;
-        background:var(--soft);color:var(--acc);font-weight:700;letter-spacing:.02em}
   .chip.g{background:transparent;border:1px solid var(--line2);color:var(--muted)}
   .chip.ok{background:var(--goodbg);color:var(--good)}
   .chip.wr{background:var(--warnbg);color:var(--warn)}
   .chip.bd{background:var(--badbg);color:var(--bad)}
-  .btn{display:inline-flex;align-items:center;gap:7px;padding:9px 17px;border-radius:10px;
-       background:var(--acc);color:#fff;font-size:13.5px;font-weight:600;border:0;cursor:pointer;
-       transition:filter .15s,transform .1s}
   .btn:hover{filter:brightness(1.08);text-decoration:none}
-  .btn:active{transform:translateY(1px)}
-  .btn:disabled{opacity:.5;cursor:default}
-  .btn.g{background:transparent;color:var(--acc);border:1px solid var(--line2)}
-  /* ── hero ── */
-  .hero{padding:66px 0 40px;position:relative;overflow:hidden}
-  .hero::before{content:"";position:absolute;inset:-40% -20% auto -20%;height:340px;
-    background:radial-gradient(ellipse at 30% 40%,color-mix(in srgb,var(--acc) 13%,transparent),transparent 62%);
-    pointer-events:none}
-  .hero > *{position:relative}
-  .brand{font-size:clamp(40px,8.5vw,68px);font-weight:850;letter-spacing:-.042em;
-         margin:0 0 2px;line-height:1}
   .brand i{color:var(--acc);font-style:normal}
-  .sub{font-size:13.5px;color:var(--muted);margin:0;letter-spacing:.01em}
-  .tag{font-size:clamp(20px,3.6vw,28px);font-weight:700;margin:26px 0 8px;
-       letter-spacing:-.022em;line-height:1.38;max-width:18em}
-  .lede{font-size:16px;color:var(--ink2);margin:0;max-width:34em}
-  /* ── stats ── */
-  .stats{display:grid;grid-template-columns:repeat(auto-fit,minmax(118px,1fr));gap:12px;margin:36px 0 0}
-  .stat{background:var(--card);border:1px solid var(--line);border-radius:12px;padding:15px 17px;
-        box-shadow:var(--sh)}
-  .stat b{display:block;font-size:27px;font-weight:800;font-family:var(--mono);
-          letter-spacing:-.03em;line-height:1.15}
-  .stat span{font-size:11.5px;color:var(--muted);letter-spacing:.01em}
-  h2{font-size:11.5px;font-weight:700;letter-spacing:.15em;text-transform:uppercase;
-     color:var(--acc);margin:56px 0 6px}
-  h2 + .h2s{font-size:14px;color:var(--muted);margin:0 0 20px}
-  h3{font-size:18px;font-weight:700;margin:30px 0 8px;letter-spacing:-.015em}
   p{margin:0 0 15px}
-  /* ── noise band (서명 시각화) ── */
-  .band{background:var(--card);border:1px solid var(--line);border-radius:12px;
-        padding:16px 18px 12px;margin:12px 0;box-shadow:var(--sh)}
-  .band .hd{display:flex;align-items:baseline;gap:10px;margin-bottom:12px}
-  .band .hd b{font-size:15px}
-  .band .hd .r{margin-left:auto;font-family:var(--mono);font-size:12px;color:var(--muted)}
-  .axis{position:relative;height:46px;margin:0 4px}
-  .axis .line{position:absolute;left:0;right:0;top:22px;height:2px;background:var(--line2);border-radius:2px}
-  .axis .floor{position:absolute;left:0;top:12px;height:22px;border-radius:4px;
-    background:repeating-linear-gradient(135deg,color-mix(in srgb,var(--warn) 22%,transparent) 0 5px,transparent 5px 10px);
-    border-right:2px solid color-mix(in srgb,var(--warn) 65%,transparent)}
-  .axis .mk{position:absolute;top:9px;width:2px;height:28px;background:var(--acc);border-radius:2px;
-            transform:translateX(-1px)}
-  .axis .mk.b{background:var(--muted);opacity:.75}
-  .axis .mk::after{content:attr(data-l);position:absolute;top:31px;left:50%;transform:translateX(-50%);
-    font-family:var(--mono);font-size:10px;color:var(--muted);white-space:nowrap}
-  .axis .mk.top::after{top:-16px}
-  .bandnote{font-size:12px;color:var(--muted);margin-top:16px;display:flex;gap:14px;flex-wrap:wrap}
-  .bandnote i{font-style:normal;display:inline-flex;align-items:center;gap:5px}
-  .swatch{width:22px;height:9px;border-radius:2px;display:inline-block;
-    background:repeating-linear-gradient(135deg,color-mix(in srgb,var(--warn) 30%,transparent) 0 4px,transparent 4px 8px);
-    border:1px solid color-mix(in srgb,var(--warn) 45%,transparent)}
-  /* ── cards ── */
-  .grid{display:grid;grid-template-columns:repeat(auto-fill,minmax(258px,1fr));gap:14px}
-  .cc{background:var(--card);border:1px solid var(--line);border-radius:var(--r);padding:19px;
-      display:block;box-shadow:var(--sh);transition:box-shadow .18s,transform .12s,border-color .18s}
-  a.cc:hover{box-shadow:var(--sh2);transform:translateY(-2px);border-color:var(--line2);text-decoration:none}
-  .cc.off{opacity:.55}
-  .cc .ico{font-size:23px;line-height:1}
-  .cc .nm{font-weight:700;font-size:16.5px;margin:9px 0 3px;color:var(--ink);
           display:flex;align-items:center;gap:8px;flex-wrap:wrap}
   .cc .ds{font-size:13px;color:var(--muted);line-height:1.55;min-height:40px}
-  .cc .mt{margin-top:13px;padding-top:11px;border-top:1px solid var(--line);
-          font-family:var(--mono);font-size:11.5px;color:var(--muted);
           display:flex;justify-content:space-between;gap:8px}
-  /* ── tabs ── */
-  .crumb{font-size:13px;color:var(--muted);margin:26px 0 10px}
-  .ttl{font-size:clamp(26px,4.4vw,34px);font-weight:800;letter-spacing:-.028em;margin:0 0 5px;
-       display:flex;align-items:center;gap:11px;flex-wrap:wrap}
-  .tabs{display:flex;gap:5px;flex-wrap:wrap;margin:22px 0 4px;border-bottom:1px solid var(--line)}
-  .tab{padding:10px 16px;font-size:14px;font-weight:600;color:var(--muted);cursor:pointer;
-       border:0;background:none;border-bottom:2px solid transparent;margin-bottom:-1px}
-  .tab:hover{color:var(--ink2);text-decoration:none}
-  .tab.on{color:var(--acc);border-bottom-color:var(--acc)}
-  .pills{display:flex;gap:6px;flex-wrap:wrap;margin:18px 0 2px}
-  .pilltab{padding:7px 14px;border-radius:9px;font-size:13px;font-weight:600;
            color:var(--muted);border:1px solid var(--line);background:var(--card)}
-  .pilltab:hover{text-decoration:none;color:var(--ink2)}
-  .pilltab.on{background:var(--acc);color:#fff;border-color:var(--acc)}
-  /* ── table ── */
-  .tw{overflow-x:auto;border:1px solid var(--line);border-radius:12px;background:var(--card);
-      box-shadow:var(--sh);margin:16px 0}
   table{width:100%;border-collapse:collapse;font-size:13.5px}
-  th{text-align:right;font-weight:600;color:var(--muted);font-size:10.5px;letter-spacing:.07em;
-     text-transform:uppercase;padding:11px 12px;border-bottom:1px solid var(--line);white-space:nowrap}
-  th:first-child,td:first-child{text-align:center;width:44px}
   th:nth-child(2),td:nth-child(2),th:nth-child(3),td:nth-child(3){text-align:left}
-  td{padding:12px;border-bottom:1px solid var(--line);text-align:right;
-     font-family:var(--mono);font-variant-numeric:tabular-nums;white-space:nowrap}
-  td:nth-child(2){font-family:inherit;font-weight:650}
   tbody tr:last-child td{border-bottom:0}
   tbody tr:hover td{background:var(--bg2)}
   tr.base td{color:var(--muted)}
-  tr.base td:nth-child(2){font-weight:600}
-  .rk{display:inline-flex;width:23px;height:23px;align-items:center;justify-content:center;
-      border-radius:7px;background:var(--bg2);font-size:11.5px;font-weight:700}
-  .rk.g1{background:#f5c84c22;color:#a8820f}
-  .rk.g2{background:#b9c2cf22;color:#7a8698}
-  .rk.g3{background:#cd8a5a22;color:#9b6234}
-  .fig{background:var(--card);border:1px solid var(--line);border-radius:12px;padding:18px 20px;
-       margin:16px 0;font-family:var(--mono);font-size:13px;line-height:1.95;overflow-x:auto;
-       box-shadow:var(--sh)}
-  .fig .n{color:var(--acc);font-weight:700}
-  .note{background:var(--warnbg);border:1px solid color-mix(in srgb,var(--warn) 32%,transparent);
-        border-radius:11px;padding:14px 17px;font-size:14px;margin:16px 0;color:var(--ink2)}
   .note.ok{background:var(--goodbg);border-color:color-mix(in srgb,var(--good) 30%,transparent)}
-  .kv{display:grid;grid-template-columns:160px 1fr;gap:9px 16px;font-size:14px;margin:14px 0}
-  .kv dt{color:var(--muted)}
-  .kv dd{margin:0;font-family:var(--mono);font-size:13px;word-break:break-word}
-  label{display:block;font-size:13.5px;font-weight:650;margin:16px 0 6px}
   .hint{font-size:12px;color:var(--muted);font-weight:400}
-  input[type=text],textarea{width:100%;padding:11px 13px;border:1px solid var(--line2);
-    border-radius:10px;background:var(--card);color:var(--ink);font-family:var(--mono);font-size:13px}
-  input[type=text]:focus,textarea:focus{outline:2px solid color-mix(in srgb,var(--acc) 45%,transparent);
     outline-offset:-1px;border-color:var(--acc)}
-  .drop{border:2px dashed var(--line2);border-radius:12px;padding:26px;text-align:center;
-        color:var(--muted);font-size:14px;cursor:pointer;transition:border-color .15s,background .15s}
   .drop:hover,.drop.hot{border-color:var(--acc);background:var(--soft);color:var(--acc)}
-  .steps{counter-reset:s;list-style:none;padding:0;margin:16px 0}
-  .steps li{counter-increment:s;position:relative;padding:0 0 22px 42px;border-left:2px solid var(--line);
-            margin-left:14px}
   .steps li:last-child{border-left-color:transparent;padding-bottom:0}
-  .steps li::before{content:counter(s);position:absolute;left:-15px;top:-2px;width:28px;height:28px;
-    border-radius:50%;background:var(--soft);color:var(--acc);font-weight:700;font-size:13px;
-    display:flex;align-items:center;justify-content:center;font-family:var(--mono);
-    border:2px solid var(--bg)}
-  .steps b{display:block;font-size:15.5px;margin-bottom:3px}
   ol.cl{list-style:none;counter-reset:c;padding:0;margin:18px 0;
-        display:grid;grid-template-columns:repeat(auto-fill,minmax(300px,1fr));gap:0}
-  ol.cl li{counter-increment:c;position:relative;padding:15px 15px 15px 50px;border-top:1px solid var(--line)}
-  ol.cl li::before{content:counter(c);position:absolute;left:8px;top:15px;width:28px;height:28px;
-    border-radius:8px;background:var(--soft);color:var(--acc);font-weight:700;font-size:12.5px;
-    display:flex;align-items:center;justify-content:center;font-family:var(--mono)}
-  ol.cl b{display:block;font-size:15px;margin-bottom:2px}
   ol.cl span{font-size:13px;color:var(--muted);line-height:1.5}
-  .skel{height:120px;border-radius:12px;background:linear-gradient(90deg,var(--bg2),var(--card),var(--bg2));
         background-size:200% 100%;animation:sh 1.3s infinite}
   @keyframes sh{0%{background-position:200% 0}100%{background-position:-200% 0}}
-  footer{margin-top:76px;padding:26px 0 60px;border-top:1px solid var(--line);
-    font-size:13px;color:var(--muted);display:flex;gap:18px;flex-wrap:wrap}
-  @media(max-width:640px){.kv{grid-template-columns:1fr}.kv dt{margin-top:8px}}
 </style>
 </head>
 <body>
@@ -218,10 +198,13 @@
   <span id="who" style="font-size:13px;color:var(--muted)"></span>
 </div></nav>
-<div id="app"><div class="wrap"><div class="skel" style="margin-top:60px"></div></div></div>
 <footer class="wrap">
   <span>LEADBOARD · FINAL-Bench / VIDRAFT</span>
   <a href="/api/health">API</a>
   <a href="https://huggingface.co/spaces/FINAL-Bench/open-discovery-challenge">ODC</a>
   <a href="https://huggingface.co/spaces/FINAL-Bench/open-materials-challenge">OMC</a>
@@ -231,38 +214,39 @@
 const $=s=>document.querySelector(s), app=$("#app");
 const f=(x,d=3)=>(x==null||isNaN(x))?"—":Number(x).toFixed(d);
 const esc=s=>String(s??"").replace(/[&<>"]/g,c=>({"&":"&amp;","<":"&lt;",">":"&gt;",'"':"&quot;"}[c]));
 let CATS=null, ME={user:null}, BOARDS={};
 async function j(u,o){const r=await fetch(u,o);if(!r.ok)throw new Error(await r.text());return r.json();}
-const W=h=>`<div class="wrap">${h}</div>`;
-/* ══════ 서명 시각화 · 잡음 바닥 축 ══════
-   MAE 축 위에 실험 오차 구간을 빗금으로 깔고 방법들을 점으로 찍는다.
-   빗금 안쪽은 "실험보다 정밀" = 측정으로 확인할 수 없는 영역이다.        */
-function bandHTML(title, floor, marks, right){
-  const hi = Math.max(floor*1.35, ...marks.map(m=>m.v)) * 1.12;
-  const pc = v => Math.min(100, 100*v/hi);
-  return `<div class="band">
-    <div class="hd"><b>${esc(title)}</b>
-      <span class="chip wr">잡음 ${f(floor)}</span>
-      <span class="r">${esc(right||"")}</span></div>
-    <div class="axis">
-      <div class="line"></div>
-      <div class="floor" style="width:${pc(floor)}%"></div>
-      ${marks.map((m,i)=>`<div class="mk ${m.base?"b":""} ${i%2?"top":""}"
-          style="left:${pc(m.v)}%" data-l="${esc(m.l)} ${f(m.v)}"></div>`).join("")}
-    </div>
-    <div class="bandnote">
-      <i><span class="swatch"></span> 실험 오차 구간 — 이 안쪽은 측정으로 확인할 수 없다</i>
-      <i style="margin-left:auto">MAE (log) →</i>
-    </div></div>`;
 }
 async function boot(){
   try{ME=await j("/api/me");}catch(e){}
-  $("#who").innerHTML = ME.user
-    ? `${esc(ME.user.user)} · <a href="/logout">로그아웃</a>`
-    : (ME.login_enabled?`<a href="/login?next=${encodeURIComponent(location.hash||"#/")}">HF 로그인</a>`:"");
   CATS=await j("/api/categories");
   $("#spec").textContent=CATS.spec;
   CATS.categories.forEach(c=>(c.board_cards||[]).forEach(b=>BOARDS[b.board]=b));
@@ -270,104 +254,113 @@ async function boot(){
 }
 addEventListener("hashchange",route);
 function route(){
-  const p=(location.hash||"#/").slice(2).split("/").filter(Boolean);
-  scrollTo(0,0);
   if(!p.length)return hub();
   if(p[0]==="c")return category(p[1]);
   if(p[0]==="b")return board(decodeURIComponent(p[1]),p[2]||"rank");
   hub();
 }
-/* ══════ 허브 ══════ */
 function hub(){
-  const t=CATS.totals, bs=Object.values(BOARDS).sort((a,b)=>b.n_test-a.n_test);
   const lost=bs.filter(b=>b.beats_constant===false).length;
   app.innerHTML=W(`
   <div class="hero">
     <h1 class="brand">LEAD<i>BOARD</i></h1>
-    <p class="sub">리드보드 · AI 신약 예측 도구 시험대</p>
     <p class="tag">신약 예측 도구를,<br>분야별로, 같은 잣대로 잰다.</p>
     <p class="lede">정답은 나눠주지 않습니다. 대신 <b>아무것도 학습하지 않은 기준선</b>과
-      <b>그 분야의 실험 오차</b>를 먼저 공개합니다. 믿어달라고 하지 않고, 확인하게 합니다.</p>
     <div class="stats">
       <div class="stat"><b>${t.open}</b><span>개설 부문</span></div>
-      <div class="stat"><b>${t.planned}</b><span>계획 부문</span></div>
-      <div class="stat"><b>${CATS.categories.length}</b><span>카테고리</span></div>
       <div class="stat"><b>8</b><span>규격 조항</span></div>
     </div>
   </div>
-  <h2>측정 한계</h2>
-  <p class="h2s">각 부문에서 <b>실험을 다시 해도 이만큼은 흔들린다</b>는 폭(빗금)과,
-    현재 기준선이 어디에 서 있는��입니다.</p>
-  ${bs.map(b=>bandHTML(b.board,b.noise_floor.sd_single,
-      Object.entries(b.baselines).map(([k,v])=>({l:k,v:v.mae,base:true})),
-      `${b.split_grade}/${b.answer_grade} · 테스트 ${b.n_test.toLocaleString()}`)).join("")}
-  ${lost?`<div class="note"><b>${lost}개 부문에서 학습 기준선이 상수 예측을 넘지 못했습니다.</b>
-    아무것도 배우지 않은 쪽이 더 정확했다는 뜻입니다.
-    기준선을 표에 상주시키지 않으면(3조) 이 사실은 어디에도 나타나지 않습니다.</div>`:""}
-  <h2>카테고리</h2>
-  <p class="h2s">분야를 고르면 그 안의 부문과 순위·제출로 들어갑니다.</p>
-  <div class="grid">${CATS.categories.map(cardHTML).join("")}</div>
-  <h2>채점자가 스스로에게 부과하는 8개 조항</h2>
-  <p class="h2s">참가자에게 요구하는 것이 아니라, 우리가 지키는 것입니다.</p>
-  <ol class="cl">
-    ${[["정답은 배포하지 않는다","부문마다 분할 등급과 정답 등급을 공시한다"],
-       ["점수마다 두 개의 지문","데이터 판본과 채점 코드의 SHA-256"],
-       ["기준선은 표에서 내려가지 않는다","상수 예측 · 최근접 이웃 · Morgan+LightGBM 영구 등재"],
-       ["잡음 바닥을 먼저 공시한다","같은 화합물을 다른 논문에서 잰 차이로 산출한다"],
-       ["누출은 매 제출마다 검사한다","정답과 소수점까지 같은 항목이 무더기면 표에 적는다"],
-       ["결과 제출과 모델 제출을 구분한다","우리가 직접 돌려본 것만 [검증됨]"],
-       ["미산출은 0점이 아니다","측정하지 못한 것과 측정해서 나쁜 것은 다르다"],
-       ["되풀이 제출로는 순위가 오르지 않는다","Ladder · Blum &amp; Hardt, ICML 2015"]]
-      .map(([a,b])=>`<li><b>${a}</b><span>${b}</span></li>`).join("")}
-  </ol>`);
 }
 function cardHTML(c){
-  const on=c.open>0, best=(c.board_cards||[]).sort((a,b)=>b.n_test-a.n_test)[0];
   const inner=`<div class="ico">${c.icon}</div>
-    <div class="nm">${esc(c.name)}
-      <span class="chip ${on?"ok":"g"}">${on?c.open+" 개설":"준비 중"}</span></div>
     <div class="ds">${esc(c.desc)}</div>
-    <div class="mt"><span>부문 ${c.planned}</span>
-      <span>${best?`${esc(best.board)} · 잡음 ${f(best.noise_floor.sd_single)}`:"—"}</span></div>`;
   return on?`<a class="cc" href="#/c/${c.id}">${inner}</a>`:`<div class="cc off">${inner}</div>`;
 }
-/* ══════ 카테고리 ══════ */
 function category(id){
   const c=CATS.categories.find(x=>x.id===id); if(!c)return hub();
-  const bs=c.board_cards||[];
   app.innerHTML=W(`
     <div class="crumb"><a href="#/">전체</a> › ${esc(c.name)}</div>
     <h1 class="ttl">${c.icon} ${esc(c.name)}</h1>
     <p class="lede">${esc(c.desc)}</p>
-    <div class="stats" style="margin-top:22px">
       <div class="stat"><b>${c.open}</b><span>개설 부문</span></div>
-      <div class="stat"><b>${c.planned}</b><span>계획 부문</span></div>
       <div class="stat"><b>${bs.reduce((s,b)=>s+b.n_test,0).toLocaleString()}</b><span>테스트 화합물</span></div>
     </div>
-    ${bs.length?`<h2>부문</h2><div class="grid">${bs.map(boardMini).join("")}</div>
-      <h2>측정 한계</h2>
-      ${bs.map(b=>bandHTML(b.board,b.noise_floor.sd_single,
-        Object.entries(b.baselines).map(([k,v])=>({l:k,v:v.mae,base:true})),
-        `테스트 ${b.n_test.toLocaleString()}`)).join("")}`
-     :`<div class="note">이 카테고리는 아직 개설된 부문이 없습니다.
-        홀드아웃과 잡음 바닥이 준비되는 대로 엽니다.</div>`}`);
 }
 function boardMini(b){
   const bl=b.baselines[b.best_baseline]||{};
   return `<a class="cc" href="#/b/${encodeURIComponent(b.board)}">
     <div class="nm">${esc(b.board)}<span class="chip">${b.split_grade}/${b.answer_grade}</span></div>
-    <div class="ds">테스트 ${b.n_test.toLocaleString()}개 · 잡음 바닥 ${f(b.noise_floor.sd_single)}<br>
-      최선 기준선 <b>${esc(b.best_baseline)}</b> ${f(bl.mae)}</div>
-    <div class="mt"><span>${esc(b.source)}</span><span>오차÷잡음 ${f(b.error_over_noise,2)}×</span></div></a>`;
 }
-/* ══════ 부문 ══════ */
 async function board(name,tab){
   const b=BOARDS[name]||await j("/api/board/"+encodeURIComponent(name));
   const cat=CATS.categories.find(c=>(c.boards||[]).includes(name));
@@ -375,11 +368,11 @@ async function board(name,tab){
   app.innerHTML=W(`
     <div class="crumb"><a href="#/">전체</a> › <a href="#/c/${cat?cat.id:""}">${esc(cat?cat.name:"")}</a> › ${esc(b.board)}</div>
     <h1 class="ttl">${esc(b.board)}<span class="chip">${b.split_grade}/${b.answer_grade}</span></h1>
-    <p class="lede">${esc(b.source)} · ${esc(b.target)} · ${esc(b.type)} ·
-      테스트 <b>${b.n_test.toLocaleString()}</b>개 · 잡음 바닥 <b>${f(b.noise_floor.sd_single)}</b> log</p>
     <div class="pills">${T.map(([k,l])=>
       `<a class="pilltab ${k===tab?"on":""}" href="#/b/${encodeURIComponent(name)}/${k}">${l}</a>`).join("")}</div>
-    <div id="pane"><div class="skel" style="margin-top:18px"></div></div>`);
   if(tab==="rank")return paneRank(b);
   if(tab==="submit")return paneSubmit(b);
   paneInfo(b);
@@ -388,27 +381,25 @@ async function board(name,tab){
 async function paneRank(b){
   const d=await j(`/api/board/${encodeURIComponent(b.board)}/leaderboard`);
   const nf=d.noise_floor, ent=d.rows.filter(r=>r.kind!=="baseline");
-  const leakChip=l=>({high:'<span class="chip bd">조회 흔적</span>',
     elevated:'<span class="chip wr">근접 과밀</span>'}[l]||'<span class="chip g">—</span>');
   const rows=d.rows.map(r=>{
     const g=r.rank&&r.rank<=3?` g${r.rank}`:"";
     return `<tr class="${r.kind==="baseline"?"base":""}">
       <td>${r.rank?`<span class="rk${g}">${r.rank}</span>`:"·"}</td>
       <td>${esc(r.method)}</td><td>${esc(r.user)}</td>
-      <td>${f(r.mae)}</td><td>${f(r.auroc)}</td><td>${f(r.prauc)}</td>
-      <td>${r.kind==="baseline"?'<span class="chip g">기준선</span>':leakChip(r.leak)}</td>
       <td>${r.kind==="baseline"?"—":(r.verified?'<span class="chip ok">검증됨</span>'
             :'<span class="chip g">제출됨</span>')}</td></tr>`;}).join("");
   $("#pane").innerHTML=`
-    ${bandHTML(b.board+" — 현재 순위 지형", nf,
-      d.rows.map(r=>({l:r.kind==="baseline"?r.method:r.user, v:r.mae, base:r.kind==="baseline"})),
-      `${ent.length}건 참가`)}
     <div class="tw"><table>
       <thead><tr><th>#</th><th>방법</th><th>제출자</th><th>MAE</th><th>AUROC</th>
-      <th>PR-AUC</th><th>누출</th><th>등급</th></tr></thead>
-      <tbody>${rows}</tbody></table></div>
-    <div class="note"><b>잡음 바닥 ${f(nf)} log.</b> 빗금 안쪽은 실험을 다시 해도 그만큼 흔들리는 구간이라,
-      그 폭 안의 차이는 <b>순위 차이로 주장하지 않습니다</b> (4조).
       기준선 3종은 표에서 내려가지 않습니다 (3조).</div>
     ${ent.length?`<p class="dim" style="font-size:13px">순위 갱신 ${new Date(d.updated*1000).toLocaleString("ko-KR")}</p>`
       :`<p class="dim" style="font-size:13px">아직 참가 제출이 없습니다. 표에 있는 것은 기준선뿐입니다.</p>`}`;
@@ -420,39 +411,34 @@ function paneInfo(b){
     <h3>등급</h3>
     <dl class="kv">
       <dt>분할 등급 <b>${b.split_grade}</b></dt><dd>${esc(b.split_grade_note||"")}</dd>
-      <dt>정답 등급 <b>${b.answer_grade}</b></dt><dd>${esc(b.answer_grade_note||"")}</dd>
-    </dl>
     <h3>홀드아웃</h3>
     <dl class="kv">
       <dt>출처</dt><dd>${esc(b.source)} · ${esc(b.target)} · ${esc(b.type)}</dd>
       <dt>분할 기준일</dt><dd>${b.cut} — 최초 보고 연도</dd>
       <dt>훈련 / 테스트</dt><dd>${b.n_train.toLocaleString()} / ${b.n_test.toLocaleString()}</dd>
       <dt>구조 겹침</dt><dd>0 (시간분할 정의상)</dd>
-      <dt>분류 임계</dt><dd>p &gt; ${b.threshold} · 양성 ${(b.positive_rate*100).toFixed(1)}%</dd>
       <dt>데이터 지문</dt><dd>${esc(b.dataset_sha)}</dd>
-    </dl>
-    <h3>잡음 바닥 <span class="dim" style="font-weight:400;font-size:14px">(4조)</span></h3>
-    <div class="fig">
-같은 화합물을 <b>서로 다른 논문</b>에서 잰 차이<br>
 비교쌍 <span class="n">${nf.pairs.toLocaleString()}</span> · 화합물 <span class="n">${nf.compounds.toLocaleString()}</span><br>
 중앙값 ${f(nf.median)} · 평균 ${f(nf.mean)} · 90분위 ${f(nf.p90)}<br>
-<b>단일 측정 SD 추정 <span class="n">${f(nf.sd_single)}</span> log</b>
-    </div>
     <div class="note">분류 임계선에서 실험 오차 한 칸 안에 있는 테스트 화합물이 <b>${b.near_pct}%</b> 입니다.
       ${b.near_pct>45?"절반 가까이가 재측정하면 라벨이 뒤집힐 수 있어 <b>회귀를 주지표</b>로 둡니다."
                      :"분류 지표를 함께 씁니다."}</div>
     <h3>기준선 <span class="dim" style="font-weight:400;font-size:14px">(3조)</span></h3>
-    ${bandHTML("기준선 위치",nf.sd_single,
-      Object.entries(bl).map(([k,v])=>({l:k,v:v.mae,base:true})),"")}
-    <div class="tw"><table><thead><tr><th style="width:auto"></th><th>기준선</th><th>MAE</th>
       <th>AUROC</th><th>PR-AUC</th></tr></thead><tbody>
       ${Object.entries(bl).map(([k,v])=>`<tr><td>·</td><td>${esc(k)}</td><td>${f(v.mae)}</td>
         <td>${f(v.auroc)}</td><td>${f(v.prauc)}</td></tr>`).join("")}
-      <tr class="base"><td>·</td><td>실험 잡음 바닥</td><td>${f(nf.sd_single)}</td><td>—</td><td>—</td></tr>
       </tbody></table></div>
     <div class="note ${b.beats_constant?"ok":""}">${b.beats_constant
-      ? "학습 기준선이 상수 예측을 넘었습니다."
-      : "<b>학습 기준선이 상수 예측을 넘지 못했습니다.</b> 아무것도 배우지 않은 쪽이 더 정확했습니다."}</div>`;
 }
 function paneSubmit(b){
@@ -461,7 +447,8 @@ function paneSubmit(b){
   <ol class="steps">
     <li><b>테스트셋 받기</b>
       <p class="dim" style="font-size:13.5px">화합물 <b>${b.n_test.toLocaleString()}개</b>의 구조(SMILES)만
-        들어 있습니다. 라벨은 이 서버에 존재하지 않습니다.</p>
       <a class="btn" href="${url}" download>테스트셋 내려받기</a>
       <span class="hint">&nbsp;${esc(b.board.toLowerCase())}_test.json</span></li>
     <li><b>예측 올리기</b>
@@ -470,12 +457,12 @@ function paneSubmit(b){
         <input type="text" id="m" placeholder="예: my-gnn-ensemble-v2" maxlength="60">
         <label>학습에 쓴 데이터 <span class="hint">5조 누출 검사에 씁니다</span></label>
         <input type="text" id="td" placeholder="예: ChEMBL34 + 사내 데이터">
-        <label>예측값 <span class="hint">JSON {"LB-…": 6.42} 또는 CSV compound_id,prediction — p 스케일(−log10 M)</span></label>
-        <div class="drop" id="drop">파일을 여기에 끌어다 놓거나 눌러서 고르세요
           <input type="file" id="file" accept=".json,.csv,.txt" hidden></div>
-        <textarea id="p" rows="6" style="margin-top:10px"
-          placeholder='{"LB-A1B2C3D4E5F6": 6.42, "LB-…": 5.10}'></textarea>
-        <p style="margin-top:14px"><button class="btn" id="go">제출</button>
           <span class="hint" id="msg"></span></p>`
        :`<div class="note">제출하려면 HF 계정으로 로그인해야 합니다.
           <a href="/login?next=${encodeURIComponent(location.hash)}">로그인</a></div>`}</li>
@@ -484,55 +471,44 @@ function paneSubmit(b){
         같은 숫자가 나오는지 확인하고 <span class="chip ok">검증됨</span> 표시를 붙입니다 (6조).</p></li>
   </ol>
   <div class="note"><b>8조.</b> 되풀이 제출로는 순위가 오르지 않습니다.
-    직전 최고점을 잡음 바닥 <b>${f(b.noise_floor.sd_single)}</b> 이상으로 넘었을 때만
     새 점수가 공개됩니다. 하루 제출 한도 ${ME.daily_cap||5}회.</div>`;
-  wireSubmit(b);
 }
-function parsePred(txt){
-  txt=txt.trim();
-  if(txt.startsWith("{"))return JSON.parse(txt);
-  const out={};
-  txt.split(/\r?\n/).forEach((ln,i)=>{
-    const p=ln.split(/[,\t]/); if(p.length<2)return;
-    const k=p[0].trim(); if(!k||(i===0&&isNaN(parseFloat(p[1]))))return;
-    const v=parseFloat(p[1]); if(!isNaN(v))out[k]=v;
-  });
-  if(!Object.keys(out).length)throw new Error("읽을 수 있는 항목이 없습니다");
-  return out;
 }
-function wireSubmit(b){
   const drop=$("#drop"),file=$("#file"),ta=$("#p"),go=$("#go");
   if(drop){
     drop.onclick=()=>file.click();
-    file.onchange=e=>{const f0=e.target.files[0];if(!f0)return;
-      const r=new FileReader();r.onload=()=>{ta.value=r.result;
-        drop.textContent=`${f0.name} — ${(f0.size/1024).toFixed(0)} KB 읽음`;};r.readAsText(f0);};
-    ["dragenter","dragover"].forEach(ev=>drop.addEventListener(ev,e=>{
-      e.preventDefault();drop.classList.add("hot");}));
-    ["dragleave","drop"].forEach(ev=>drop.addEventListener(ev,e=>{
-      e.preventDefault();drop.classList.remove("hot");}));
-    drop.addEventListener("drop",e=>{const f0=e.dataTransfer.files[0];if(!f0)return;
-      const r=new FileReader();r.onload=()=>{ta.value=r.result;
-        drop.textContent=`${f0.name} — ${(f0.size/1024).toFixed(0)} KB 읽음`;};r.readAsText(f0);});
   }
   if(!go)return;
   go.onclick=async()=>{
     const msg=$("#msg");let preds;
     try{preds=parsePred(ta.value);}catch(e){msg.textContent="예측값을 읽지 못했습니다: "+e.message;return;}
     msg.textContent=`${Object.keys(preds).length.toLocaleString()}개 항목 · 보내는 중…`;go.disabled=true;
-    try{
-      const r=await j("/api/submit",{method:"POST",headers:{"Content-Type":"application/json"},
-        body:JSON.stringify({board:b.board,method:($("#m").value||"").trim(),
-          predictions:preds,training_data:($("#td").value||"").trim()})});
-      msg.innerHTML=`접수 완료 · 제출 번호 <code>${esc(r.submission_id)}</code>`;
     }catch(e){let t=String(e.message||e);try{t=JSON.parse(t).detail||t;}catch(_){}msg.textContent=t;}
     go.disabled=false;
   };
 }
-boot().catch(e=>{app.innerHTML=W(`<div class="note" style="margin-top:40px">
   화면을 불러오지 못했습니다. ${esc(e.message||e)}</div>`);});
 </script>
 </body>

      그것들이 doctype 앞에 놓이고 페이지 전체가 쿼크 모드로 떨어진다. -->
 <style>
   :root{
+    --bg:#fbfcfd; --bg2:#f0f3f7; --card:#fff; --ink:#0b0d12; --ink2:#3a4150;
+    --muted:#6d7585; --line:#e6e9ef; --line2:#d0d6e0;
+    --acc:#1f4fa3; --acc2:#3d7ae0; --soft:#eaf0fb;
+    --warn:#8a5c00; --warnbg:#fff6e2; --warnln:#f0d9a0;
+    --good:#0f6b43; --goodbg:#e6f6ee; --bad:#9c2f24; --badbg:#fdeceb;
+    --m:ui-monospace,SFMono-Regular,Menlo,Consolas,monospace;
+    --sh:0 1px 2px rgba(13,18,30,.05),0 2px 6px rgba(13,18,30,.05);
+    --sh2:0 8px 16px -6px rgba(13,18,30,.14),0 20px 36px -12px rgba(13,18,30,.14);
   }
   @media (prefers-color-scheme:dark){:root:not([data-theme="light"]){
+    --bg:#090b0f; --bg2:#101319; --card:#141821; --ink:#f1f4f8; --ink2:#c8cfdb;
+    --muted:#8b94a5; --line:#212734; --line2:#2e3646;
+    --acc:#8cb0f0; --acc2:#6a95e4; --soft:#111a2b;
+    --warn:#e8bd5e; --warnbg:#241d0e; --warnln:#4a3c1a;
+    --good:#4fd396; --goodbg:#0c2418; --bad:#f59285; --badbg:#2b1411;
+    --sh:0 1px 2px rgba(0,0,0,.4); --sh2:0 12px 32px rgba(0,0,0,.55);}}
   :root[data-theme="dark"]{
+    --bg:#090b0f;--bg2:#101319;--card:#141821;--ink:#f1f4f8;--ink2:#c8cfdb;
+    --muted:#8b94a5;--line:#212734;--line2:#2e3646;--acc:#8cb0f0;--acc2:#6a95e4;
+    --soft:#111a2b;--warn:#e8bd5e;--warnbg:#241d0e;--warnln:#4a3c1a;
+    --good:#4fd396;--goodbg:#0c2418;--bad:#f59285;--badbg:#2b1411;
+    --sh:0 1px 2px rgba(0,0,0,.4);--sh2:0 12px 32px rgba(0,0,0,.55);}
   *{box-sizing:border-box}
+  /* 히어로 뒤 그라디언트가 좌우로 음수 inset 을 쓴다. z-index 를 내려도 스크롤 범위에는
+     남아서 가로 스크롤이 생긴다. clip 은 hidden 과 달리 sticky 헤더를 깨뜨리지 않는다. */
+  html{overflow-x:clip}
+  body{margin:0;background:var(--bg);color:var(--ink);line-height:1.62;font-size:15px;overflow-x:clip;
     font-family:-apple-system,BlinkMacSystemFont,"Pretendard","Apple SD Gothic Neo",
+    "Malgun Gothic",Segoe UI,Roboto,sans-serif;-webkit-font-smoothing:antialiased}
+  .wrap{max-width:1060px;margin:0 auto;padding:0 24px}
+  a{color:var(--acc);text-decoration:none}a:hover{text-decoration:underline}
+  .m,code{font-family:var(--m);font-variant-numeric:tabular-nums}
   .dim{color:var(--muted)}
+  nav{position:sticky;top:0;z-index:30;background:color-mix(in srgb,var(--bg) 78%,transparent);
+      backdrop-filter:saturate(180%) blur(16px);border-bottom:1px solid var(--line)}
+  nav .in{max-width:1060px;margin:0 auto;padding:12px 24px;display:flex;align-items:center;gap:12px}
+  .lg{font-weight:850;letter-spacing:-.04em;font-size:18px;color:var(--ink)}
+  .lg:hover{text-decoration:none}.lg i{color:var(--acc);font-style:normal}
   .sp{flex:1}
+  .chip{display:inline-flex;align-items:center;font-size:11px;font-family:var(--m);
+        padding:3px 9px;border-radius:99px;background:var(--soft);color:var(--acc);font-weight:700}
   .chip.g{background:transparent;border:1px solid var(--line2);color:var(--muted)}
   .chip.ok{background:var(--goodbg);color:var(--good)}
   .chip.wr{background:var(--warnbg);color:var(--warn)}
   .chip.bd{background:var(--badbg);color:var(--bad)}
+  .btn{display:inline-flex;align-items:center;gap:8px;padding:10px 19px;border-radius:11px;
+       background:linear-gradient(180deg,var(--acc2),var(--acc));color:#fff;font-size:14px;
+       font-weight:650;border:0;cursor:pointer;box-shadow:var(--sh);transition:transform .1s,filter .15s}
   .btn:hover{filter:brightness(1.08);text-decoration:none}
+  .btn:active{transform:translateY(1px)}.btn:disabled{opacity:.45;cursor:default}
+  /* hero */
+  .hero{padding:78px 0 46px;position:relative}
+  .hero::before{content:"";position:absolute;inset:-70% -30% auto -30%;height:520px;z-index:-1;
+    background:radial-gradient(ellipse 55% 50% at 32% 55%,color-mix(in srgb,var(--acc) 16%,transparent),transparent 70%)}
+  .brand{font-size:clamp(46px,9vw,80px);font-weight:900;letter-spacing:-.05em;margin:0;line-height:.96}
   .brand i{color:var(--acc);font-style:normal}
+  .subttl{font-size:13px;color:var(--muted);margin:8px 0 0;letter-spacing:.06em;text-transform:uppercase}
+  .tag{font-size:clamp(23px,4vw,34px);font-weight:750;margin:30px 0 12px;
+       letter-spacing:-.03em;line-height:1.3;max-width:16em}
+  .lede{font-size:16.5px;color:var(--ink2);margin:0;max-width:36em;line-height:1.7}
+  .stats{display:grid;grid-template-columns:repeat(auto-fit,minmax(130px,1fr));gap:1px;
+    margin:42px 0 0;background:var(--line);border:1px solid var(--line);border-radius:14px;overflow:hidden}
+  .stat{background:var(--card);padding:17px 19px}
+  .stat b{display:block;font-size:30px;font-weight:850;font-family:var(--m);
+          letter-spacing:-.045em;line-height:1.1}
+  .stat span{font-size:11.5px;color:var(--muted)}
+  .sec{margin:72px 0 0}
+  .sec h2{font-size:11.5px;font-weight:750;letter-spacing:.17em;text-transform:uppercase;
+     color:var(--acc);margin:0 0 7px}
+  .sec .lead2{font-size:15.5px;color:var(--ink2);margin:0 0 22px;max-width:44em}
+  h3{font-size:18.5px;font-weight:720;margin:30px 0 9px;letter-spacing:-.018em}
   p{margin:0 0 15px}
+  /* ── 서명 차트: 측정 한계 지형 ── */
+  .terr{background:var(--card);border:1px solid var(--line);border-radius:16px;
+        padding:22px 24px 18px;box-shadow:var(--sh)}
+  .trow{display:grid;grid-template-columns:96px 1fr 62px;align-items:center;gap:12px;
+        padding:4px 0;font-size:13px}
+  .trow .nm{font-weight:650;text-align:right;overflow:hidden;text-overflow:ellipsis;white-space:nowrap}
+  .trow .nm a{color:var(--ink)}
+  .trk{position:relative;height:19px;background:var(--bg2);border-radius:5px;overflow:hidden}
+  .trk .fill{position:absolute;left:0;top:0;bottom:0;border-radius:5px;
+             background:linear-gradient(90deg,var(--acc2),var(--acc));opacity:.85}
+  .trk .fill.in{background:linear-gradient(90deg,#e0a83c,#c98d1d)}
+  .trk .one{position:absolute;top:-3px;bottom:-3px;width:2px;background:var(--ink);opacity:.42}
+  .trow .v{font-family:var(--m);font-size:12px;color:var(--muted);text-align:right}
+  .trow .v.in{color:var(--warn);font-weight:700}
+  .taxis{display:grid;grid-template-columns:96px 1fr 62px;gap:12px;margin-top:10px;
+         font-size:11px;color:var(--muted);font-family:var(--m)}
+  .taxis .lbl{display:flex;justify-content:space-between}
+  /* cards */
+  .grid{display:grid;grid-template-columns:repeat(auto-fill,minmax(252px,1fr));gap:15px}
+  .cc{background:var(--card);border:1px solid var(--line);border-radius:16px;padding:20px;
+      display:block;box-shadow:var(--sh);transition:box-shadow .2s,transform .13s,border-color .2s}
+  a.cc:hover{box-shadow:var(--sh2);transform:translateY(-3px);border-color:var(--line2);text-decoration:none}
+  .cc.off{opacity:.5}
+  .cc .ico{font-size:25px;line-height:1}
+  .cc .nm{font-weight:720;font-size:17px;margin:11px 0 4px;color:var(--ink);
           display:flex;align-items:center;gap:8px;flex-wrap:wrap}
   .cc .ds{font-size:13px;color:var(--muted);line-height:1.55;min-height:40px}
+  .cc .mt{margin-top:14px;padding-top:12px;border-top:1px solid var(--line);
+          font-family:var(--m);font-size:11.5px;color:var(--muted);
           display:flex;justify-content:space-between;gap:8px}
+  .crumb{font-size:13px;color:var(--muted);margin:30px 0 12px}
+  .ttl{font-size:clamp(30px,5vw,42px);font-weight:850;letter-spacing:-.035em;margin:0 0 6px;
+       display:flex;align-items:center;gap:12px;flex-wrap:wrap}
+  .pills{display:flex;gap:7px;flex-wrap:wrap;margin:24px 0 4px}
+  .pilltab{padding:9px 17px;border-radius:11px;font-size:13.5px;font-weight:650;
            color:var(--muted);border:1px solid var(--line);background:var(--card)}
+  .pilltab:hover{text-decoration:none;color:var(--ink2);border-color:var(--line2)}
+  .pilltab.on{background:var(--ink);color:var(--bg);border-color:var(--ink)}
+  .tw{overflow-x:auto;border:1px solid var(--line);border-radius:16px;background:var(--card);
+      box-shadow:var(--sh);margin:18px 0}
   table{width:100%;border-collapse:collapse;font-size:13.5px}
+  th{text-align:right;font-weight:650;color:var(--muted);font-size:10.5px;letter-spacing:.08em;
+     text-transform:uppercase;padding:13px 13px;border-bottom:1px solid var(--line);white-space:nowrap}
+  th:first-child,td:first-child{text-align:center;width:48px}
   th:nth-child(2),td:nth-child(2),th:nth-child(3),td:nth-child(3){text-align:left}
+  td{padding:13px;border-bottom:1px solid var(--line);text-align:right;
+     font-family:var(--m);font-variant-numeric:tabular-nums;white-space:nowrap}
+  td:nth-child(2){font-family:inherit;font-weight:680}
   tbody tr:last-child td{border-bottom:0}
   tbody tr:hover td{background:var(--bg2)}
   tr.base td{color:var(--muted)}
+  .rk{display:inline-flex;width:25px;height:25px;align-items:center;justify-content:center;
+      border-radius:8px;background:var(--bg2);font-size:12px;font-weight:750}
+  .rk.g1{background:#f0c44a26;color:#9c7710}.rk.g2{background:#aab4c426;color:#77828f}
+  .rk.g3{background:#c9885526;color:#95612f}
+  .mini{display:inline-block;height:6px;border-radius:3px;background:var(--acc);opacity:.5;
+        vertical-align:middle;margin-right:7px}
+  .fig{background:var(--card);border:1px solid var(--line);border-radius:14px;padding:19px 21px;
+       margin:16px 0;font-family:var(--m);font-size:13px;line-height:1.95;overflow-x:auto;box-shadow:var(--sh)}
+  .fig .n{color:var(--acc);font-weight:750}
+  .note{background:var(--warnbg);border:1px solid var(--warnln);border-radius:13px;
+        padding:15px 18px;font-size:14.5px;margin:18px 0;color:var(--ink2);line-height:1.65}
   .note.ok{background:var(--goodbg);border-color:color-mix(in srgb,var(--good) 30%,transparent)}
+  .kv{display:grid;grid-template-columns:170px 1fr;gap:10px 18px;font-size:14px;margin:15px 0}
+  .kv dt{color:var(--muted)}.kv dd{margin:0;font-family:var(--m);font-size:13px;word-break:break-word}
+  label{display:block;font-size:13.5px;font-weight:680;margin:17px 0 6px}
   .hint{font-size:12px;color:var(--muted);font-weight:400}
+  input[type=text],textarea{width:100%;padding:12px 14px;border:1px solid var(--line2);
+    border-radius:11px;background:var(--card);color:var(--ink);font-family:var(--m);font-size:13px}
+  input:focus,textarea:focus{outline:2px solid color-mix(in srgb,var(--acc) 45%,transparent);
     outline-offset:-1px;border-color:var(--acc)}
+  .drop{border:2px dashed var(--line2);border-radius:13px;padding:30px;text-align:center;
+        color:var(--muted);font-size:14px;cursor:pointer;transition:.15s}
   .drop:hover,.drop.hot{border-color:var(--acc);background:var(--soft);color:var(--acc)}
+  .steps{counter-reset:s;list-style:none;padding:0;margin:18px 0}
+  .steps li{counter-increment:s;position:relative;padding:0 0 26px 46px;border-left:2px solid var(--line);margin-left:15px}
   .steps li:last-child{border-left-color:transparent;padding-bottom:0}
+  .steps li::before{content:counter(s);position:absolute;left:-16px;top:-3px;width:30px;height:30px;
+    border-radius:50%;background:var(--soft);color:var(--acc);font-weight:750;font-size:13px;
+    display:flex;align-items:center;justify-content:center;font-family:var(--m);border:3px solid var(--bg)}
+  .steps b{display:block;font-size:16px;margin-bottom:4px}
   ol.cl{list-style:none;counter-reset:c;padding:0;margin:18px 0;
+        display:grid;grid-template-columns:repeat(auto-fill,minmax(320px,1fr));gap:0}
+  ol.cl li{counter-increment:c;position:relative;padding:16px 16px 16px 52px;border-top:1px solid var(--line)}
+  ol.cl li::before{content:counter(c);position:absolute;left:8px;top:16px;width:30px;height:30px;
+    border-radius:9px;background:var(--soft);color:var(--acc);font-weight:750;font-size:13px;
+    display:flex;align-items:center;justify-content:center;font-family:var(--m)}
+  ol.cl b{display:block;font-size:15px;margin-bottom:3px}
   ol.cl span{font-size:13px;color:var(--muted);line-height:1.5}
+  .skel{height:150px;border-radius:16px;background:linear-gradient(90deg,var(--bg2),var(--card),var(--bg2));
         background-size:200% 100%;animation:sh 1.3s infinite}
   @keyframes sh{0%{background-position:200% 0}100%{background-position:-200% 0}}
+  footer{margin-top:88px;padding:28px 0 64px;border-top:1px solid var(--line);
+    font-size:13px;color:var(--muted);display:flex;gap:20px;flex-wrap:wrap;align-items:center}
+  @media(max-width:640px){
+    .kv{grid-template-columns:1fr}.kv dt{margin-top:8px}
+    .trow,.taxis{grid-template-columns:74px 1fr 50px;gap:8px;font-size:12px}}
 </style>
 </head>
 <body>
   <span id="who" style="font-size:13px;color:var(--muted)"></span>
 </div></nav>
+<div id="app"><div class="wrap"><div class="skel" style="margin-top:70px"></div></div></div>
 <footer class="wrap">
   <span>LEADBOARD · FINAL-Bench / VIDRAFT</span>
+  <span class="dim">데이터 출처 <a href="https://www.ebi.ac.uk/chembl/">ChEMBL</a> ·
+    CC BY-SA 3.0</span>
+  <span class="sp"></span>
   <a href="/api/health">API</a>
   <a href="https://huggingface.co/spaces/FINAL-Bench/open-discovery-challenge">ODC</a>
   <a href="https://huggingface.co/spaces/FINAL-Bench/open-materials-challenge">OMC</a>
 const $=s=>document.querySelector(s), app=$("#app");
 const f=(x,d=3)=>(x==null||isNaN(x))?"—":Number(x).toFixed(d);
 const esc=s=>String(s??"").replace(/[&<>"]/g,c=>({"&":"&amp;","<":"&lt;",">":"&gt;",'"':"&quot;"}[c]));
+const W=h=>`<div class="wrap">${h}</div>`;
 let CATS=null, ME={user:null}, BOARDS={};
 async function j(u,o){const r=await fetch(u,o);if(!r.ok)throw new Error(await r.text());return r.json();}
+/* ═══ 서명 차트 · 측정 한계 지형 ═══
+   가로축 = 모델 오차 ÷ 실험 오차. 1.0 왼쪽이면 모델 오차가 실험 오차보다 작다는 뜻이고,
+   그건 모델이 뛰어나서가 아니라 그 부문의 값이 좁게 몰려 있다는 뜻이다.
+   어느 쪽이든 "여기서 더 재봐야 측정을 재는 것"이라는 신호다.            */
+function terrain(items, link){
+  const MAX=3.0;
+  const pc=v=>Math.min(100,100*v/MAX);
+  return `<div class="terr">
+    ${items.map(b=>{
+      const inside=b.ratio<1.0;
+      const nm=link?`<a href="#/b/${encodeURIComponent(b.board)}">${esc(b.board)}</a>`:esc(b.board);
+      return `<div class="trow">
+        <div class="nm">${nm}</div>
+        <div class="trk">
+          <div class="fill ${inside?"in":""}" style="width:${pc(b.ratio)}%"></div>
+          <div class="one" style="left:${pc(1)}%"></div>
+        </div>
+        <div class="v ${inside?"in":""}">${f(b.ratio,2)}×</div></div>`;}).join("")}
+    <div class="taxis"><span></span>
+      <span class="lbl"><i>0</i><i>← 실험 오차 안쪽 · 1.0 · 모델이 더 나쁨 →</i><i>${MAX.toFixed(1)}</i></span>
+      <span></span></div></div>`;
 }
+const ratioOf=b=>{const bl=b.baselines,nf=b.noise_floor.sd_single;
+  return Math.min(...Object.values(bl).map(v=>v.mae))/nf;};
 async function boot(){
   try{ME=await j("/api/me");}catch(e){}
+  $("#who").innerHTML=ME.user?`${esc(ME.user.user)} · <a href="/logout">로그아웃</a>`
+    :(ME.login_enabled?`<a href="/login?next=${encodeURIComponent(location.hash||"#/")}">HF 로그인</a>`:"");
   CATS=await j("/api/categories");
   $("#spec").textContent=CATS.spec;
   CATS.categories.forEach(c=>(c.board_cards||[]).forEach(b=>BOARDS[b.board]=b));
 }
 addEventListener("hashchange",route);
 function route(){
+  const p=(location.hash||"#/").slice(2).split("/").filter(Boolean);scrollTo(0,0);
   if(!p.length)return hub();
   if(p[0]==="c")return category(p[1]);
   if(p[0]==="b")return board(decodeURIComponent(p[1]),p[2]||"rank");
   hub();
 }
+/* ═══ 허브 ═══ */
 function hub(){
+  const t=CATS.totals, bs=Object.values(BOARDS);
+  const items=bs.map(b=>({board:b.board,ratio:ratioOf(b)})).sort((a,b)=>a.ratio-b.ratio);
+  const inside=items.filter(x=>x.ratio<1.3).length;
+  const cmp=bs.reduce((s,b)=>s+b.n_test,0);
   const lost=bs.filter(b=>b.beats_constant===false).length;
   app.innerHTML=W(`
   <div class="hero">
     <h1 class="brand">LEAD<i>BOARD</i></h1>
+    <p class="subttl">AI Drug Discovery Benchmark</p>
     <p class="tag">신약 예측 도구를,<br>분야별로, 같은 잣대로 잰다.</p>
     <p class="lede">정답은 나눠주지 않습니다. 대신 <b>아무것도 학습하지 않은 기준선</b>과
+      <b>그 분야를 실험으로 다시 재도 남는 오차</b>를 먼저 공개합니다.
+      믿어달라고 하지 않고, 확인하게 합니다.</p>
     <div class="stats">
       <div class="stat"><b>${t.open}</b><span>개설 부문</span></div>
+      <div class="stat"><b>${cmp.toLocaleString()}</b><span>테스트 화합물</span></div>
+      <div class="stat"><b>${CATS.categories.filter(c=>c.open).length}</b><span>분야</span></div>
       <div class="stat"><b>8</b><span>규격 조항</span></div>
+      <div class="stat"><b>${t.planned}</b><span>계획 부문</span></div>
     </div>
   </div>
+  <div class="sec">
+    <h2>측정 한계 지형</h2>
+    <p class="lead2">가로축은 <b>기준선 오차 ÷ 실험 오차</b>입니다.
+      1.0 에 가까울수록 모델을 더 다듬어도 <b>측정의 흔들림을 맞히는 일</b>이 됩니다.
+      ${inside}개 부문이 1.3배 안쪽에 있습니다.</p>
+    ${terrain(items,true)}
+    ${lost?`<div class="note"><b>${lost}개 부문에서 학습 기준선이 상수 예측에 졌습니다.</b>
+      아무것도 배우지 않은 쪽이 더 정확했다는 뜻입니다.
+      기준선을 표에 상주시키지 않으면(3조) 이 사실은 어디에도 나타나지 않습니다.</div>`:""}
+  </div>
+  <div class="sec">
+    <h2>분야</h2>
+    <p class="lead2">분야를 고르면 그 안의 부문과 순위·제출로 들어갑니다.</p>
+    <div class="grid">${CATS.categories.map(cardHTML).join("")}</div>
+  </div>
+  <div class="sec">
+    <h2>채점자가 스스로에게 부과하는 8개 조항</h2>
+    <p class="lead2">참가자에게 요구하는 것이 아니라, 우리가 지키는 것입니다.</p>
+    <ol class="cl">
+      ${[["정답은 배포하지 않는다","부문마다 분할 등급과 정답 등급을 공시한다"],
+         ["점수마다 두 개의 지문","데이터 판본과 채점 코드의 SHA-256"],
+         ["기준선은 표에서 내려가지 않는다","상수 예측 · 최근접 이웃 · Morgan+LightGBM 영구 등재"],
+         ["잡음 바닥을 먼저 공시한다","같은 화합물을 다른 논문에서 잰 차이로 산출한다"],
+         ["누출은 매 제출마다 검사한다","정답과 소수점까지 같은 항목이 무더기면 표에 적는다"],
+         ["결과 제출과 모델 제출을 구분한다","우리가 직접 돌려본 것만 [검증됨]"],
+         ["미산출은 0점이 아니다","측정하지 못한 것과 측정해서 나쁜 것은 다르다"],
+         ["되풀이 제출로는 순위가 오르지 않는다","Ladder · Blum &amp; Hardt, ICML 2015"]]
+        .map(([a,b])=>`<li><b>${a}</b><span>${b}</span></li>`).join("")}
+    </ol>
+  </div>`);
 }
 function cardHTML(c){
+  const on=c.open>0, bs=c.board_cards||[];
+  const tot=bs.reduce((s,b)=>s+b.n_test,0);
   const inner=`<div class="ico">${c.icon}</div>
+    <div class="nm">${esc(c.name)}<span class="chip ${on?"ok":"g"}">${on?c.open+" 개설":"준비 중"}</span></div>
     <div class="ds">${esc(c.desc)}</div>
+    <div class="mt"><span>부문 ${c.open}/${c.planned}</span>
+      <span>${tot?tot.toLocaleString()+" 화합물":"—"}</span></div>`;
   return on?`<a class="cc" href="#/c/${c.id}">${inner}</a>`:`<div class="cc off">${inner}</div>`;
 }
+/* ═══ 분야 ═══ */
 function category(id){
   const c=CATS.categories.find(x=>x.id===id); if(!c)return hub();
+  const bs=(c.board_cards||[]).slice().sort((a,b)=>b.n_test-a.n_test);
+  const items=bs.map(b=>({board:b.board,ratio:ratioOf(b)})).sort((a,b)=>a.ratio-b.ratio);
   app.innerHTML=W(`
     <div class="crumb"><a href="#/">전체</a> › ${esc(c.name)}</div>
     <h1 class="ttl">${c.icon} ${esc(c.name)}</h1>
     <p class="lede">${esc(c.desc)}</p>
+    <div class="stats" style="margin-top:26px">
       <div class="stat"><b>${c.open}</b><span>개설 부문</span></div>
       <div class="stat"><b>${bs.reduce((s,b)=>s+b.n_test,0).toLocaleString()}</b><span>테스트 화합물</span></div>
+      <div class="stat"><b>${c.planned}</b><span>계획 부문</span></div>
     </div>
+    ${bs.length?`
+      <div class="sec"><h2>측정 한계 지형</h2>
+        <p class="lead2">기준선 오차 ÷ 실험 오차. 부문 이름을 누르면 순위로 갑니다.</p>
+        ${terrain(items,true)}</div>
+      <div class="sec"><h2>부문</h2><div class="grid">${bs.map(boardMini).join("")}</div></div>`
+     :`<div class="note">이 분야는 아직 개설된 부문이 없습니다.</div>`}`);
 }
 function boardMini(b){
   const bl=b.baselines[b.best_baseline]||{};
   return `<a class="cc" href="#/b/${encodeURIComponent(b.board)}">
     <div class="nm">${esc(b.board)}<span class="chip">${b.split_grade}/${b.answer_grade}</span></div>
+    <div class="ds">테스트 <b>${b.n_test.toLocaleString()}</b>개 · 실험 오차 ${f(b.noise_floor.sd_single)}<br>
+      최선 기준선 ${esc(b.best_baseline)} ${f(bl.mae)}</div>
+    <div class="mt"><span>${esc(b.source)}</span><span>${f(ratioOf(b),2)}×</span></div></a>`;
 }
+/* ═══ 부문 ═══ */
 async function board(name,tab){
   const b=BOARDS[name]||await j("/api/board/"+encodeURIComponent(name));
   const cat=CATS.categories.find(c=>(c.boards||[]).includes(name));
   app.innerHTML=W(`
     <div class="crumb"><a href="#/">전체</a> › <a href="#/c/${cat?cat.id:""}">${esc(cat?cat.name:"")}</a> › ${esc(b.board)}</div>
     <h1 class="ttl">${esc(b.board)}<span class="chip">${b.split_grade}/${b.answer_grade}</span></h1>
+    <p class="lede">${esc(b.source)} · ${esc(b.type)} ·
+      테스트 <b>${b.n_test.toLocaleString()}</b>개 · 실험 오차 <b>${f(b.noise_floor.sd_single)}</b></p>
     <div class="pills">${T.map(([k,l])=>
       `<a class="pilltab ${k===tab?"on":""}" href="#/b/${encodeURIComponent(name)}/${k}">${l}</a>`).join("")}</div>
+    <div id="pane"><div class="skel" style="margin-top:20px"></div></div>`);
   if(tab==="rank")return paneRank(b);
   if(tab==="submit")return paneSubmit(b);
   paneInfo(b);
 async function paneRank(b){
   const d=await j(`/api/board/${encodeURIComponent(b.board)}/leaderboard`);
   const nf=d.noise_floor, ent=d.rows.filter(r=>r.kind!=="baseline");
+  const worst=Math.max(...d.rows.map(r=>r.mae||0))||1;
+  const leak=l=>({high:'<span class="chip bd">조회 흔적</span>',
     elevated:'<span class="chip wr">근접 과밀</span>'}[l]||'<span class="chip g">—</span>');
   const rows=d.rows.map(r=>{
     const g=r.rank&&r.rank<=3?` g${r.rank}`:"";
+    const w=Math.max(4,58*(r.mae||0)/worst);
     return `<tr class="${r.kind==="baseline"?"base":""}">
       <td>${r.rank?`<span class="rk${g}">${r.rank}</span>`:"·"}</td>
       <td>${esc(r.method)}</td><td>${esc(r.user)}</td>
+      <td><span class="mini" style="width:${w}px"></span>${f(r.mae)}</td>
+      <td>${f(r.auroc)}</td><td>${f(r.prauc)}</td>
+      <td>${r.kind==="baseline"?'<span class="chip g">기준선</span>':leak(r.leak)}</td>
       <td>${r.kind==="baseline"?"—":(r.verified?'<span class="chip ok">검증됨</span>'
             :'<span class="chip g">제출됨</span>')}</td></tr>`;}).join("");
   $("#pane").innerHTML=`
     <div class="tw"><table>
       <thead><tr><th>#</th><th>방법</th><th>제출자</th><th>MAE</th><th>AUROC</th>
+      <th>PR-AUC</th><th>누출</th><th>등급</th></tr></thead><tbody>${rows}</tbody></table></div>
+    <div class="note"><b>실험 오차 ${f(nf)}.</b> 이 폭 안의 차이는 <b>순위 차이로 주장하지 않습니다</b> (4조).
       기준선 3종은 표에서 내려가지 않습니다 (3조).</div>
     ${ent.length?`<p class="dim" style="font-size:13px">순위 갱신 ${new Date(d.updated*1000).toLocaleString("ko-KR")}</p>`
       :`<p class="dim" style="font-size:13px">아직 참가 제출이 없습니다. 표에 있는 것은 기준선뿐입니다.</p>`}`;
     <h3>등급</h3>
     <dl class="kv">
       <dt>분할 등급 <b>${b.split_grade}</b></dt><dd>${esc(b.split_grade_note||"")}</dd>
+      <dt>정답 등급 <b>${b.answer_grade}</b></dt><dd>${esc(b.answer_grade_note||"")}</dd></dl>
     <h3>홀드아웃</h3>
     <dl class="kv">
       <dt>출처</dt><dd>${esc(b.source)} · ${esc(b.target)} · ${esc(b.type)}</dd>
       <dt>분할 기준일</dt><dd>${b.cut} — 최초 보고 연도</dd>
       <dt>훈련 / 테스트</dt><dd>${b.n_train.toLocaleString()} / ${b.n_test.toLocaleString()}</dd>
       <dt>구조 겹침</dt><dd>0 (시간분할 정의상)</dd>
+      <dt>분류 임계</dt><dd>${b.threshold} · 양성 ${(b.positive_rate*100).toFixed(1)}%</dd>
       <dt>데이터 지문</dt><dd>${esc(b.dataset_sha)}</dd>
+      <dt>라이선스</dt><dd>ChEMBL · CC BY-SA 3.0</dd></dl>
+    <h3>실험 오차 <span class="dim" style="font-weight:400;font-size:14px">(4조)</span></h3>
+    <div class="fig">같은 화합물을 <b>서로 다른 논문</b>에서 잰 차이<br>
 비교쌍 <span class="n">${nf.pairs.toLocaleString()}</span> · 화합물 <span class="n">${nf.compounds.toLocaleString()}</span><br>
 중앙값 ${f(nf.median)} · 평균 ${f(nf.mean)} · 90분위 ${f(nf.p90)}<br>
+<b>단일 측정 SD 추정 <span class="n">${f(nf.sd_single)}</span></b></div>
     <div class="note">분류 임계선에서 실험 오차 한 칸 안에 있는 테스트 화합물이 <b>${b.near_pct}%</b> 입니다.
       ${b.near_pct>45?"절반 가까이가 재측정하면 라벨이 뒤집힐 수 있어 <b>회귀를 주지표</b>로 둡니다."
                      :"분류 지표를 함께 씁니다."}</div>
     <h3>기준선 <span class="dim" style="font-weight:400;font-size:14px">(3조)</span></h3>
+    <div class="tw"><table><thead><tr><th style="width:auto">·</th><th>기준선</th><th>MAE</th>
       <th>AUROC</th><th>PR-AUC</th></tr></thead><tbody>
       ${Object.entries(bl).map(([k,v])=>`<tr><td>·</td><td>${esc(k)}</td><td>${f(v.mae)}</td>
         <td>${f(v.auroc)}</td><td>${f(v.prauc)}</td></tr>`).join("")}
+      <tr class="base"><td>·</td><td>실험 오차 바닥</td><td>${f(nf.sd_single)}</td><td>—</td><td>—</td></tr>
       </tbody></table></div>
     <div class="note ${b.beats_constant?"ok":""}">${b.beats_constant
+      ?"학습 기준선이 상수 예측을 넘었습니다."
+      :"<b>학습 기준선이 상수 예측을 넘지 못했습니다.</b> 아무것도 배우지 않은 쪽이 더 정확했습니다."}</div>`;
 }
 function paneSubmit(b){
   <ol class="steps">
     <li><b>테스트셋 받기</b>
       <p class="dim" style="font-size:13.5px">화합물 <b>${b.n_test.toLocaleString()}개</b>의 구조(SMILES)만
+        들어 있습니다. 라벨은 이 서버에 존재하지 않습니다.<br>
+        ChEMBL 파생 · CC BY-SA 3.0 — 재배포 시 출처와 같은 라이선스를 유지해 주십시오.</p>
       <a class="btn" href="${url}" download>테스트셋 내려받기</a>
       <span class="hint">&nbsp;${esc(b.board.toLowerCase())}_test.json</span></li>
     <li><b>예측 올리기</b>
         <input type="text" id="m" placeholder="예: my-gnn-ensemble-v2" maxlength="60">
         <label>학습에 쓴 데이터 <span class="hint">5조 누출 검사에 씁니다</span></label>
         <input type="text" id="td" placeholder="예: ChEMBL34 + 사내 데이터">
+        <label>예측값 <span class="hint">JSON {"LB-…": 6.42} 또는 CSV compound_id,prediction</span></label>
+        <div class="drop" id="drop">파일을 끌어다 놓거나 눌러서 고르세요
           <input type="file" id="file" accept=".json,.csv,.txt" hidden></div>
+        <textarea id="p" rows="6" style="margin-top:11px"
+          placeholder='{"LB-A1B2C3D4E5F6": 6.42}'></textarea>
+        <p style="margin-top:15px"><button class="btn" id="go">제출</button>
           <span class="hint" id="msg"></span></p>`
        :`<div class="note">제출하려면 HF 계정으로 로그인해야 합니다.
           <a href="/login?next=${encodeURIComponent(location.hash)}">로그인</a></div>`}</li>
         같은 숫자가 나오는지 확인하고 <span class="chip ok">검증됨</span> 표시를 붙입니다 (6조).</p></li>
   </ol>
   <div class="note"><b>8조.</b> 되풀이 제출로는 순위가 오르지 않습니다.
+    직전 최고점을 실험 오차 <b>${f(b.noise_floor.sd_single)}</b> 이상으로 넘었을 때만
     새 점수가 공개됩니다. 하루 제출 한도 ${ME.daily_cap||5}회.</div>`;
+  wire(b);
 }
+function parsePred(t){
+  t=t.trim(); if(t.startsWith("{"))return JSON.parse(t);
+  const o={};
+  t.split(/\r?\n/).forEach((ln,i)=>{const p=ln.split(/[,\t]/);if(p.length<2)return;
+    const k=p[0].trim();if(!k||(i===0&&isNaN(parseFloat(p[1]))))return;
+    const v=parseFloat(p[1]);if(!isNaN(v))o[k]=v;});
+  if(!Object.keys(o).length)throw new Error("읽을 수 있는 항목이 없습니다");
+  return o;
 }
+function wire(b){
   const drop=$("#drop"),file=$("#file"),ta=$("#p"),go=$("#go");
+  const load=f0=>{const r=new FileReader();r.onload=()=>{ta.value=r.result;
+    drop.textContent=`${f0.name} — ${(f0.size/1024).toFixed(0)} KB 읽음`;};r.readAsText(f0);};
   if(drop){
     drop.onclick=()=>file.click();
+    file.onchange=e=>e.target.files[0]&&load(e.target.files[0]);
+    ["dragenter","dragover"].forEach(v=>drop.addEventListener(v,e=>{e.preventDefault();drop.classList.add("hot");}));
+    ["dragleave","drop"].forEach(v=>drop.addEventListener(v,e=>{e.preventDefault();drop.classList.remove("hot");}));
+    drop.addEventListener("drop",e=>e.dataTransfer.files[0]&&load(e.dataTransfer.files[0]));
   }
   if(!go)return;
   go.onclick=async()=>{
     const msg=$("#msg");let preds;
     try{preds=parsePred(ta.value);}catch(e){msg.textContent="예측값을 읽지 못했습니다: "+e.message;return;}
     msg.textContent=`${Object.keys(preds).length.toLocaleString()}개 항목 · 보내는 중…`;go.disabled=true;
+    try{const r=await j("/api/submit",{method:"POST",headers:{"Content-Type":"application/json"},
+      body:JSON.stringify({board:b.board,method:($("#m").value||"").trim(),
+        predictions:preds,training_data:($("#td").value||"").trim()})});
+      msg.innerHTML=`접수 완료 · <code>${esc(r.submission_id)}</code>`;
     }catch(e){let t=String(e.message||e);try{t=JSON.parse(t).detail||t;}catch(_){}msg.textContent=t;}
     go.disabled=false;
   };
 }
+boot().catch(e=>{app.innerHTML=W(`<div class="note" style="margin-top:50px">
   화면을 불러오지 못했습니다. ${esc(e.message||e)}</div>`);});
 </script>
 </body>