Browse bioactive compounds

The bioactive compounds contain non-redundant biologically relevant molecules (currently 479,434) that are selected from different databases like KEGG, KNApSAcK, PubChem and UNPD.

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3-acetyloxy-4-(trimethylazaniumyl)butanoate

 ID

 molecular formula

 molecular weight

 (canonical)SMILES

 Database

CMDBS000001

C9H17NO4

203.24

CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C

pubchem_1

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5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

 ID

 molecular formula

 molecular weight

 (canonical)SMILES

 Database

CMDBS000002

C7H8O4

156.14

C1=CC(C(C(=C1)C(=O)O)O)O

pubchem_3

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1-aminopropan-2-ol

 ID

 molecular formula

 molecular weight

 (canonical)SMILES

 Database

CMDBS000003

C3H9NO

75.11

CC(CN)O

pubchem_4

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(3-amino-2-oxopropyl) dihydrogen phosphate

 ID

 molecular formula

 molecular weight

 (canonical)SMILES

 Database

CMDBS000004

C3H8NO5P

169.07

C(C(=O)COP(=O)(O)O)N

pubchem_5

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1-chloro-2,4-dinitrobenzene

 ID

 molecular formula

 molecular weight

 (canonical)SMILES

 Database

CMDBS000005

C6H3ClN2O4

202.55

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl

pubchem_6

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9-ethylpurin-6-amine

 ID

 molecular formula

 molecular weight

 (canonical)SMILES

 Database

CMDBS000006

C7H9N5

163.18

CCN1C=NC2=C(N=CN=C21)N

pubchem_7

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2,3-dihydroxy-3-methylpentanoic acid

 ID

 molecular formula

 molecular weight

 (canonical)SMILES

 Database

CMDBS000007

C6H12O4

148.16

CCC(C)(C(C(=O)O)O)O

pubchem_8

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2-[[4-[(2-amino-4-oxo-5,6,7,8-tetrahydro-1H-pteridin-6-yl)methyl-formylamino]benzoyl]amino]pentanedioic acid

 ID

 molecular formula

 molecular weight

 (canonical)SMILES

 Database

CMDBS000008

C20H23N7O7

473.4

C1C(NC2=C(N1)NC(=NC2=O)N)CN(C=O)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O

pubchem_10

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1,2-dichloroethane

 ID

 molecular formula

 molecular weight

 (canonical)SMILES

 Database

CMDBS000009

C2H4Cl2

98.96

C(CCl)Cl

pubchem_11

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benzene-1,2,3,5-tetrol

 ID

 molecular formula

 molecular weight

 (canonical)SMILES

 Database

CMDBS000010

C6H6O4

142.11

C1=C(C=C(C(=C1O)O)O)O

pubchem_12

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479434 records, 47944 pages in total