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scikit-fingerprints
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MoleculeNet_SIDER

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train · 1.43k rows

SMILES stringlengths 1 1.34k	Hepatobiliary disorders int64 0 1	Metabolism and nutrition disorders int64 0 1	Eye disorders int64 0 1	Investigations int64 0 1	Musculoskeletal and connective tissue disorders int64 0 1	Gastrointestinal disorders int64 0 1	Social circumstances int64 0 1	Immune system disorders int64 0 1	Reproductive system and breast disorders int64 0 1	Neoplasms benign, malignant and unspecified (incl cysts and polyps) int64 0 1	General disorders and administration site conditions int64 0 1	Endocrine disorders int64 0 1	Vascular disorders int64 0 1	Blood and lymphatic system disorders int64 0 1	Skin and subcutaneous tissue disorders int64 0 1	Congenital, familial and genetic disorders int64 0 1	Infections and infestations int64 0 1	Respiratory, thoracic and mediastinal disorders int64 0 1	Psychiatric disorders int64 0 1	Renal and urinary disorders int64 0 1	Pregnancy, puerperium and perinatal conditions int64 0 1	Ear and labyrinth disorders int64 0 1	Cardiac disorders int64 0 1	Nervous system disorders int64 0 1	Injury, poisoning and procedural complications int64 0 1
CC1CC2C3CCC(C3(CC(C2C4(C1=CC(=O)CC4)C)O)C)C(=O)C	0	0	1	0	0	0	0	1	0	0	1	1	0	0	0	0	1	0	0	0	0	0	0	0	1
C[C@@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)N[C@@H](CCC3=CC=CC=C3)C(=O)O	1	1	1	1	1	1	0	1	1	0	1	0	1	1	1	0	1	1	1	1	0	1	1	1	1
CC(=O)C[C@@H](C1=CC=C(C=C1)[N+](=O)[O-])C2=C(OC3=CC=CC=C3C2=O)[O-]	1	1	0	1	0	1	0	1	1	1	1	0	1	1	1	1	0	0	0	1	0	0	0	0	0
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)C=CC#N	1	1	0	1	0	1	0	1	1	0	1	1	0	0	1	0	1	0	1	1	0	0	0	1	1
C(P(=O)(O)O)P(=O)(O)O	0	0	0	1	0	1	0	1	0	0	1	0	1	0	1	0	0	0	0	0	0	0	1	1	0
C1COCC2=C1N=CC3=N/C(=C\4/C=CON4)/N=C23.OP(=O)(O)O	0	1	0	1	1	1	0	1	0	0	1	0	1	1	1	1	1	1	1	0	0	0	1	1	1
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NCCCCC(C(=O)NC(C(=O)N1)CCCN)NC(=O)C(C(C)CC)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C2CSC(=N2)C(C(C)CC)N)CC(=O)N)CC(=O)O)CC3=CN=CN3)CC4=CC=CC=C4	0	0	0	0	0	1	0	0	0	0	1	0	0	0	1	0	0	0	0	1	0	0	0	0	0
CCOC1=C(C=CC(=C1)[C@H](CS(=O)(=O)C)N2C(=O)C3=C(C2=O)C(=CC=C3)NC(=O)C)OC	0	1	0	1	1	1	0	1	0	0	0	0	0	0	1	0	1	1	0	0	0	0	0	1	0
CNC1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)OCCOCCOCC[18F]	0	0	0	0	0	0	0	0	0	0	1	0	0	0	1	0	0	0	0	0	0	0	0	0	0
CN(C1=C(N=C(N=C1N)C2=NN(C3=C2C=CC=N3)CC4=CC=CC=C4F)N)C(=O)OC	0	0	0	1	0	1	0	0	0	0	1	0	1	1	0	0	1	1	0	0	0	0	1	1	0
CC1C(C(C(C(O1)CO)OC2C(C(C(C(O2)COC3C(C(C(C(O3)CO)OC)O)O)OC4C(C(C(C(O4)CO)OC)O)OCCO)O)O)O)O	0	1	1	1	1	1	0	1	0	0	1	0	1	1	1	1	1	1	1	0	0	0	1	1	0
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)C(C)(C)O	0	1	0	1	1	1	0	0	0	0	1	0	0	0	1	0	1	1	1	1	0	1	1	1	1
C1CN(CCN(CCN(CCN1CC(=O)[O-])CC(=O)[O-])[C@H](CO)[C@@H](CO)O)CC(=O)[O-].[Gd+3]	0	0	1	1	0	1	1	1	1	0	1	0	1	0	1	0	1	1	1	1	1	1	1	1	1
CC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)OC(C)C6=C(C7=CC8=C(C(=C(N8)C=C9C(=C(C(=N9)C=C1C(=C(C(=N1)C=C6N7)C)CCC(=O)O)CCC(=O)O)C)C)C(C)O)C)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O	1	1	1	1	1	1	0	0	0	1	1	0	1	1	1	1	1	1	1	0	0	0	1	1	1
C[NH+](C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=O)C(=C(N)[O-])C1=O)O)O)O)Cl)O	1	1	1	1	1	1	0	1	1	0	0	0	0	1	1	0	0	1	0	1	0	1	1	1	1
C[C@@H](C(=O)O)N.C1=CC(=CC=C1C[C@@H](C(=O)O)N)O.C(CCN)C[C@@H](C(=O)O)N.C(CC(=O)O)[C@@H](C(=O)O)N	1	1	1	1	1	1	0	1	1	1	1	1	1	1	1	0	1	1	1	1	0	0	1	1	1
CCCC1CC(N(C1)C)C(=O)NC(C2C(C(C(C(O2)SC)OP(=O)(O)O)O)O)C(C)Cl	1	0	1	1	1	1	0	1	1	0	1	1	1	1	1	0	1	1	1	1	1	1	1	1	1
[O-]S(=O)(=O)[O-].[Ba+2]	0	0	0	0	0	1	0	0	0	0	1	0	0	0	0	0	1	1	0	0	0	0	0	0	1
C1(=C(N=C(C(=N1)Cl)N)N)C(=O)N=C(N)N.Cl	1	1	1	1	1	1	0	0	1	0	1	0	1	1	1	0	0	1	1	1	0	1	1	1	1
[O-]S(=O)(=O)[O-].[Zn+2]	0	0	0	0	0	1	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0	0
C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl	1	1	1	1	1	1	1	1	1	1	1	1	0	1	1	0	1	1	1	1	0	0	0	1	1
CC12CCC3C(C1CC(C2O)O)CCC4=C3C=CC(=C4)O	1	1	0	0	0	1	0	0	1	1	1	0	1	0	1	0	0	1	0	0	0	0	1	1	0
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)NCC(=O)O.O.O	0	1	0	0	1	1	0	0	0	0	0	0	0	1	0	0	0	0	0	1	0	0	0	0	0
CC[C@@H]1[C@@]2([C@@H]([C@@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC)C)C)N(C(=O)O2)CCCCN4C=C(N=C4)C5=CN=CC=C5)C	1	1	1	1	1	1	0	1	1	0	1	0	1	1	1	0	1	1	1	1	0	1	1	1	1
CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl	1	1	0	1	1	1	0	1	1	1	1	0	1	0	1	0	1	0	0	1	0	0	1	1	1
C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F	0	1	1	1	1	1	0	0	1	0	1	1	1	1	1	0	0	0	1	1	0	0	1	1	1
CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2	1	1	1	1	1	1	0	1	1	0	1	1	1	1	1	0	1	1	1	1	0	1	1	1	1