Datasets:
scikit-fingerprints
/
MoleculeNet_SIDER

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1.34k
Hepatobiliary disorders
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Metabolism and nutrition disorders
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Product issues
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Eye disorders
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Investigations
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Musculoskeletal and connective tissue disorders
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Gastrointestinal 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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Surgical and medical procedures
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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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Congenital, familial and genetic 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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Nervous system disorders
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Injury, poisoning and procedural complications
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C(CNCCNCCNCCN)N
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CC1CC2C3CCC4=CC(=O)C=CC4([C@]3(C(CC2([C@]1(C(=O)CCl)O)C)O)F)C
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CCCCCCOC(=O)N=C(C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)N
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Cl[Tl]
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CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
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C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
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CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CS)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CC=CC=C6)NC(=O)[C@H](CC7=CNC8=CC=CC=C87)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]9CCCN9C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)N
0
0
0
0
1
0
1
0
1
0
0
1
0
0
0
0
1
0
1
0
0
0
0
0
0
1
1
CCCC1=NC(=C2N1NC(=NC2=O)C3=C(C=CC(=C3)S(=O)(=O)N4CCN(CC4)CC)OCC)C
1
0
0
1
1
1
1
0
1
1
0
1
0
0
1
0
1
0
1
1
1
1
0
1
1
1
1
CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36
0
0
0
1
1
1
1
0
1
1
0
1
0
0
1
0
1
0
1
1
1
1
0
1
1
1
1
I
0
0
0
1
1
1
1
0
1
1
1
1
1
0
1
1
1
1
1
1
1
0
0
0
1
1
1
[Ca+2]
0
1
0
0
0
0
1
0
1
0
0
1
0
1
1
0
1
0
1
0
1
0
0
0
1
1
0
C[C@]12CCC(=O)C=C1[C@@H]3C[C@@H]3[C@@H]4[C@@H]2CC[C@]5([C@H]4[C@@H]6C[C@@H]6[C@@]57CCC(=O)O7)C.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O
0
0
0
0
1
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1
0
0
1
0
0
0
0
1
0
1
0
0
0
1
0
0
0
1
1
0
C
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
C1=CC(=CC=C1C(C(CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-]
0
0
0
1
1
0
1
0
1
0
1
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
0
CC(CCC(=O)O)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)O)C)O)O)C
1
0
0
0
1
0
1
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
1
0
CC1=NC=CN1.C1C(O1)CCl
1
1
0
0
1
1
1
0
0
0
0
1
1
0
1
0
1
0
1
0
1
0
0
0
1
1
0
C[N+](C)(C)CCO
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
0
C(C(=O)O)C(CC(=O)O)(C(=O)O)O
1
1
0
0
1
0
1
0
0
0
0
1
0
0
1
0
0
0
0
0
1
0
0
0
0
1
1
[Cl-]
0
1
0
0
1
0
1
0
0
0
0
1
0
0
1
0
1
0
1
0
0
0
0
0
0
0
0
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N
1
1
0
1
1
1
1
0
1
1
0
1
0
0
1
1
1
0
0
1
0
1
0
0
0
1
1
CCOC1=CC=CC=C1O[C@H]([C@@H]2CNCCO2)C3=CC=CC=C3
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1
0
1
1
1
1
1
1
1
0
1
0
0
1
1
1
0
1
1
1
1
0
1
1
1
1
C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
CC1=C(C(C(=C(N1)C)C(=O)OC(C)(C)CN(C)CCC(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC
1
1
0
1
1
1
1
0
1
1
0
1
0
0
1
1
1
0
1
1
1
1
0
1
1
1
1
C1=CC=C(C(=C1)C(=O)O)O
1
1
0
0
1
0
1
0
0
0
1
1
0
0
0
0
1
0
0
1
1
0
0
1
0
1
1
CC1=CC=CN2C1=NC=C(C2=O)C3=NNN=N3
0
0
0
1
1
1
0
0
1
1
0
1
0
0
0
0
0
0
1
1
0
0
0
0
0
1
0
CC1=CC(=C(C(=C1C=CC(=CC=CC(=CC(=O)O)C)C)C)C)OC
1
1
0
1
1
1
1
1
1
1
1
1
0
0
1
1
1
1
1
1
1
1
0
1
1
1
1
C1C(C(=O)NO1)N
0
0
0
0
0
1
0
0
1
0
0
1
0
0
0
0
1
0
0
0
1
0
0
1
1
1
1
CCN(CC)CCOC(=O)C1=C(C=C(C=C1)N)Cl
0
1
0
1
1
1
1
0
0
0
0
0
0
1
1
0
1
1
0
1
1
0
0
1
1
1
1
CCOC1=CC=CC=C1OCCN[C@@H](C)CC2=CC(=C(C=C2)OC)S(=O)(=O)N.Cl
0
1
0
1
1
1
1
0
1
1
0
1
0
0
1
0
1
1
1
1
1
1
0
1
1
1
1
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C
1
1
0
1
1
1
1
1
1
1
1
1
1
1
1
1
1
0
1
1
1
1
1
1
1
1
1
CC12CCC3C(C1CCC2O)CCC4=C3C=CC(=C4)O
1
1
0
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
C(C(C(C(C(CO)O)O)O)O)O
0
1
0
1
1
1
1
0
1
0
0
1
0
0
1
0
1
0
1
1
1
1
0
1
1
1
1
CC[C@@H]([C@H](C)O)N1C(=O)N(C=N1)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)OCC5C[C@](OC5)(CN6C=NC=N6)C7=C(C=C(C=C7)F)F
1
1
0
1
1
1
1
1
1
1
1
1
1
1
1
1
1
0
1
1
1
1
0
1
1
1
1
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)OP(=O)([O-])[O-])S(=O)(=O)C3=CC=C(C=C3)N.[Ca+2]
0
1
0
0
1
1
1
0
1
1
0
1
1
0
1
1
1
0
1
0
0
1
0
0
1
1
0
C1=CC=C2C(=C1)C(=O)OC23C4=C(C=C(C=C4)O)OC5=C3C=CC(=C5)O
0
0
0
1
0
0
1
0
1
1
1
1
0
1
1
0
1
0
0
1
0
1
0
0
1
1
1
CCC1=NC=CC(=C1)C(=S)N
1
1
0
1
1
0
1
0
1
1
0
0
1
0
1
1
1
0
0
0
1
0
0
0
0
1
0
C1C(C(OC1N2C=NC(=NC2=O)N)CO)O
1
1
0
1
1
1
1
0
1
0
1
1
0
0
1
1
1
0
1
1
1
1
0
1
1
1
1
C1=CC=C(C=C1)C2=NC3=C(N=C2N)N=C(N=C3N)N
1
1
0
0
1
0
1
0
1
0
0
1
0
0
0
1
1
0
0
0
0
1
0
0
0
1
1
CC1=C(C(=O)N2CCCC(C2=N1)O)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F
1
1
0
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
C(CCC(=O)O)CCN
0
0
0
1
1
1
1
0
1
0
0
1
0
0
1
1
1
0
0
1
1
1
0
1
1
1
1
CC(=O)NC(CS)C(=O)O
0
0
0
1
1
0
1
1
1
0
0
1
0
0
1
0
1
0
1
1
1
0
0
1
1
1
0
CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(C=C4)O
1
1
0
1
1
1
1
0
1
1
0
1
0
1
1
0
1
0
1
1
1
1
0
1
1
1
1
C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
1
1
0
1
1
1
1
0
1
0
1
1
0
0
1
1
1
0
1
1
1
1
0
1
1
1
1
C(CS(=O)(=O)O)S
1
1
0
1
1
1
1
0
1
0
0
1
0
0
1
1
1
0
1
1
1
1
0
0
1
1
1
CNC1=CC=C(C=C1)/C=C/C2=CN=C(C=C2)OCCOCCOCC[18F]
0
0
0
0
1
1
1
0
0
0
1
1
0
0
1
0
1
0
0
0
1
0
0
0
0
1
0
CC(C(=O)O)O
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
1
1
0
0
0
0
0
0
0
0
0
CN1C2=C(C(=O)N(C1=O)C)NC=N2.C[N+](C)(C)CCO
0
1
0
0
0
1
1
0
0
0
0
0
1
0
1
1
1
0
0
1
1
1
0
0
1
1
1
C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O
0
1
0
0
1
1
1
0
0
0
1
1
0
0
0
1
1
0
1
1
0
1
0
0
1
0
1
C1CC(=O)C(C(=O)C1)C(=O)C2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-]
1
1
0
1
1
0
1
0
0
1
1
1
0
0
1
1
1
1
1
1
1
0
0
0
1
1
1
C1=CC=C(C=C1)C(=C(C2=CC=CC=C2)C3=CC=C(C=C3)OCCO)CCCl
0
0
0
0
0
1
0
0
0
1
1
0
0
0
1
0
1
0
0
0
0
0
0
0
1
1
0
[H+].[H+].CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=CC=C(C=C1)COCC(C(=O)[O-])N(CCN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
1
1
0
1
1
1
1
0
1
0
0
1
0
1
1
1
1
0
1
1
1
1
0
1
1
1
1
CN1C[C@@H]2C(C1)C3=CC=CC=C3OC4=C2C=C(C=C4)Cl
1
1
0
1
1
1
1
0
1
1
0
1
1
0
1
1
1
0
0
1
1
0
1
0
1
1
1
CS(=O)C
0
0
0
0
0
0
0
0
0
0
0
1
0
0
0
0
0
0
0
0
0
0
0
0
0
0
1
C1=CC(=C(C=C1CCN)O)O
0
0
0
0
1
0
1
0
0
1
0
1
0
0
1
0
1
0
1
1
1
1
0
0
1
1
0
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
1
1
0
1
1
1
1
0
1
1
1
1
0
0
1
0
1
1
1
1
1
0
0
0
1
1
0
CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OS(=O)(=O)O
1
1
0
1
1
1
1
0
1
1
1
1
0
0
1
0
1
1
1
1
1
0
0
1
1
1
1
C(CO)N
0
0
0
1
1
0
1
0
1
0
0
1
0
0
1
1
0
0
1
1
0
1
0
0
0
1
1
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O.C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O
1
0
0
1
1
1
1
0
1
1
1
1
0
0
1
0
1
0
1
1
1
0
0
0
1
1
0
CC(C)OC(=O)CCCC=CC[C@H]1[C@H](C[C@H]([C@@H]1C=CC(COC2=CC=CC(=C2)C(F)(F)F)O)O)O
0
1
0
1
1
1
1
0
1
1
1
1
0
0
1
0
1
0
1
1
1
1
0
1
1
1
1