Datasets:
scikit-fingerprints
/
MoleculeNet_SIDER

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1.34k
Hepatobiliary disorders
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Product issues
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Eye disorders
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Musculoskeletal and connective tissue disorders
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Social circumstances
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Immune system disorders
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Reproductive system and breast disorders
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Neoplasms benign, malignant and unspecified (incl cysts and polyps)
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General disorders and administration site conditions
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Endocrine disorders
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Vascular disorders
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Blood and lymphatic system disorders
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Skin and subcutaneous tissue disorders
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Respiratory, thoracic and mediastinal disorders
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Psychiatric disorders
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Renal and urinary disorders
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Pregnancy, puerperium and perinatal conditions
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Ear and labyrinth disorders
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Cardiac disorders
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CN1CCCC(CC1)N2C(=O)C3=CC=CC=C3C(=N2)CC4=CC=C(C=C4)Cl
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1
0
0
1
1
1
1
1
0
1
1
0
0
0
1
1
CC(C)(C(=O)O)ON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=C(CS3)C[N+]4=CC=CC=C4)C(=O)[O-]
1
1
0
1
1
0
1
0
1
1
0
1
0
0
1
1
1
0
1
1
1
1
1
0
1
1
1
C1C=C(N2C(S1)C(C2=O)NC(=O)C(=CCC(=O)O)C3=CSC(=N3)N)C(=O)O
1
1
0
0
1
0
1
1
1
1
0
1
0
0
1
1
1
0
1
1
1
1
0
0
0
1
1
CON=C(C1=CSC(=N1)N)C(=O)NC2C3N(C2=O)C(=CCS3)C(=O)O
0
0
0
0
1
0
1
0
1
1
0
1
0
0
1
1
1
0
1
0
0
1
0
0
0
1
1
CN1C(=NC(=O)C(=N1)[O-])SCC2=C(N3C(C(C3=O)NC(=O)C(=NOC)C4=CSC(=N4)N)SC2)C(=O)[O-]
1
0
0
0
1
0
1
0
1
1
0
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
1
CON=C(C1=CC=CO1)C(=O)NC2C3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)[O-]
1
1
0
0
1
1
1
1
1
1
0
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
1