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Adenine
Alanine
Benzene
Cytosine
Glycine
Guanine
Isoleucine
Proline
Thymine
750 -OEChem-02081205262D 10 9 0 0 0 0 0 0 0999 V2000 2.5369 0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 -0.7500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.2500 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 0.7500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.2500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6675 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 1.2250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.5600 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 -0.3700 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.4400 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 10 1 0 0 0 0 2 5 2 0 0 0 0 3 4 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 750 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 42.9 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 3 > <PUBCHEM_CACTVS_HBOND_DONOR> 2 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 1 > <PUBCHEM_CACTVS_SUBSKEYS> AAADcYBCMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAAAADBgAQACABAAgAIAACQCAAAAAAAAAAAAICAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> 2-aminoacetic acid > <PUBCHEM_IUPAC_CAS_NAME> 2-aminoacetic acid > <PUBCHEM_IUPAC_NAME> 2-aminoacetic acid > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> 2-azanylethanoic acid > <PUBCHEM_IUPAC_TRADITIONAL_NAME> 2-aminoacetic acid > <PUBCHEM_IUPAC_INCHI> InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) > <PUBCHEM_IUPAC_INCHIKEY> DHMQDGOQFOQNFH-UHFFFAOYSA-N > <PUBCHEM_XLOGP3> -3.2 > <PUBCHEM_EXACT_MASS> 75.032028 > <PUBCHEM_MOLECULAR_FORMULA> C2H5NO2 > <PUBCHEM_MOLECULAR_WEIGHT> 75.0666 > <PUBCHEM_OPENEYE_CAN_SMILES> C(C(=O)O)N > <PUBCHEM_OPENEYE_ISO_SMILES> C(C(=O)O)N > <PUBCHEM_CACTVS_TPSA> 63.3 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 75.032028 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 1 > <PUBCHEM_COORDINATE_TYPE> 1 5 255 $$$$
Author: Jaroslav Oľha
Source code
PubChem