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Adenine
Alanine
Benzene
Cytosine
Glycine
Guanine
Isoleucine
Proline
Thymine
190 -OEChem-11301109252D 15 16 0 0 0 0 0 0 0999 V2000 4.6783 0.1497 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6783 -1.4597 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 -1.6550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.1550 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.3450 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -0.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 0.3450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2619 -0.6550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -1.1550 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8709 0.7391 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8819 -0.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4631 -1.4650 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3291 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.6550 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 7 1 0 0 0 0 2 9 2 0 0 0 0 3 7 2 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 190 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 127 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 0 > <PUBCHEM_CACTVS_HBOND_DONOR> 2 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 0 > <PUBCHEM_CACTVS_SUBSKEYS> AAADcYBjgAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHAAQAAAACAgBFwQF8L7JkACgAQZhZACAgC2REKABUaAoVBCASABASEAUBAgIAAJAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> 7H-purin-6-amine > <PUBCHEM_IUPAC_CAS_NAME> 7H-purin-6-amine > <PUBCHEM_IUPAC_NAME> 7H-purin-6-amine > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> 7H-purin-6-amine > <PUBCHEM_IUPAC_TRADITIONAL_NAME> 7H-adenine > <PUBCHEM_IUPAC_INCHI> InChI=1S/C5H5N5/c6-4-3-5(9-1-7-3)10-2-8-4/h1-2H,(H3,6,7,8,9,10) > <PUBCHEM_IUPAC_INCHIKEY> GFFGJBXGBJISGV-UHFFFAOYSA-N > <PUBCHEM_XLOGP3> -0.1 > <PUBCHEM_EXACT_MASS> 135.054495 > <PUBCHEM_MOLECULAR_FORMULA> C5H5N5 > <PUBCHEM_MOLECULAR_WEIGHT> 135.1267 > <PUBCHEM_OPENEYE_CAN_SMILES> C1=NC2=C(N1)C(=NC=N2)N > <PUBCHEM_OPENEYE_ISO_SMILES> C1=NC2=C(N1)C(=NC=N2)N > <PUBCHEM_CACTVS_TPSA> 80.5 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 135.054495 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 8 > <PUBCHEM_COORDINATE_TYPE> 1 5 255 > <PUBCHEM_BONDANNOTATIONS> 1 6 8 1 9 8 2 7 8 2 9 8 3 10 8 3 7 8 4 10 8 4 8 8 6 7 8 6 8 8 $$$$
Author: Jaroslav Oľha
Source code
PubChem