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Adenine
Alanine
Benzene
Cytosine
Glycine
Guanine
Isoleucine
Proline
Thymine
6306 -OEChem-02071206412D 22 21 0 1 0 0 0 0 0999 V2000 2.5369 -0.0950 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 1.4050 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2690 -1.0950 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 0.4050 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2690 -0.0950 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0010 -0.0950 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 1.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8671 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4030 0.4050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6720 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -0.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3996 -0.5699 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7550 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1350 2.0250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5150 1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1771 -0.1319 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4040 0.7150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5571 0.9419 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7320 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8059 -1.4050 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.2150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 22 1 0 0 0 0 2 9 2 0 0 0 0 5 3 1 6 0 0 0 3 20 1 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 1 0 0 0 4 10 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6306 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 103 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 3 > <PUBCHEM_CACTVS_HBOND_DONOR> 2 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 3 > <PUBCHEM_CACTVS_SUBSKEYS> AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAADSjBgAQCCABAAgAIAACQCAAAAAAAAAAAAIGAAAACABIAgAAAQAAEEAAAAACIAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> (2S,3S)-2-amino-3-methyl-pentanoic acid > <PUBCHEM_IUPAC_CAS_NAME> (2S,3S)-2-amino-3-methylpentanoic acid > <PUBCHEM_IUPAC_NAME> (2S,3S)-2-amino-3-methylpentanoic acid > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> (2S,3S)-2-azanyl-3-methyl-pentanoic acid > <PUBCHEM_IUPAC_TRADITIONAL_NAME> (2S,3S)-2-amino-3-methyl-valeric acid > <PUBCHEM_IUPAC_INCHI> InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 > <PUBCHEM_IUPAC_INCHIKEY> AGPKZVBTJJNPAG-WHFBIAKZSA-N > <PUBCHEM_XLOGP3> -1.7 > <PUBCHEM_EXACT_MASS> 131.094629 > <PUBCHEM_MOLECULAR_FORMULA> C6H13NO2 > <PUBCHEM_MOLECULAR_WEIGHT> 131.17292 > <PUBCHEM_OPENEYE_CAN_SMILES> CCC(C)C(C(=O)O)N > <PUBCHEM_OPENEYE_ISO_SMILES> CC[C@H](C)[C@@H](C(=O)O)N > <PUBCHEM_CACTVS_TPSA> 63.3 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 131.094629 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 2 > <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 > <PUBCHEM_BONDANNOTATIONS> 5 3 6 4 7 5 $$$$
Author: Jaroslav Oľha
Source code
PubChem