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Adenine
Alanine
Benzene
Cytosine
Glycine
Guanine
Isoleucine
Proline
Thymine
597 -OEChem-11301109312D 13 13 0 0 0 0 0 0 0999 V2000 6.0010 -0.6900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -0.6900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.8100 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.8100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.1900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.3100 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8660 1.1200 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 1.9300 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -0.3800 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5369 -1.3100 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 7 1 0 0 0 0 4 8 2 0 0 0 0 5 6 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 597 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 170 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 2 > <PUBCHEM_CACTVS_HBOND_DONOR> 2 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 0 > <PUBCHEM_CACTVS_SUBSKEYS> AAADcYBjIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHgAQAAAACADBAAQBAALAAACoADBjVAAAAAAAAgAAAAAQABCAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> 6-amino-1H-pyrimidin-2-one > <PUBCHEM_IUPAC_CAS_NAME> 6-amino-1H-pyrimidin-2-one > <PUBCHEM_IUPAC_NAME> 6-amino-1H-pyrimidin-2-one > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> 6-azanyl-1H-pyrimidin-2-one > <PUBCHEM_IUPAC_TRADITIONAL_NAME> 6-amino-1H-pyrimidin-2-one > <PUBCHEM_IUPAC_INCHI> InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) > <PUBCHEM_IUPAC_INCHIKEY> OPTASPLRGRRNAP-UHFFFAOYSA-N > <PUBCHEM_XLOGP3> -1.7 > <PUBCHEM_EXACT_MASS> 111.043262 > <PUBCHEM_MOLECULAR_FORMULA> C4H5N3O > <PUBCHEM_MOLECULAR_WEIGHT> 111.102 > <PUBCHEM_OPENEYE_CAN_SMILES> C1=C(NC(=O)N=C1)N > <PUBCHEM_OPENEYE_ISO_SMILES> C1=C(NC(=O)N=C1)N > <PUBCHEM_CACTVS_TPSA> 67.5 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 111.043262 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 9 > <PUBCHEM_COORDINATE_TYPE> 1 5 255 > <PUBCHEM_BONDANNOTATIONS> 2 5 8 2 7 8 4 7 8 4 8 8 5 6 8 6 8 8 $$$$
Author: Jaroslav Oľha
Source code
PubChem