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Adenine
Alanine
Benzene
Cytosine
Glycine
Guanine
Isoleucine
Proline
Thymine
145742 -OEChem-02061208142D 17 17 0 1 0 0 0 0 0999 V2000 5.3122 0.5282 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 -1.1191 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -0.4197 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 0.1681 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3090 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.1191 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 0.1681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5691 -0.1410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 -0.4443 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9155 1.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2442 1.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3738 1.7357 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7026 1.2480 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4336 0.4202 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6900 -0.3689 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8090 -1.0397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9019 0.3366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 17 1 0 0 0 0 2 8 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 1 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 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 M END > <PUBCHEM_COMPOUND_CID> 145742 > <PUBCHEM_COMPOUND_CANONICALIZED> 1 > <PUBCHEM_CACTVS_COMPLEXITY> 103 > <PUBCHEM_CACTVS_HBOND_ACCEPTOR> 3 > <PUBCHEM_CACTVS_HBOND_DONOR> 2 > <PUBCHEM_CACTVS_ROTATABLE_BOND> 1 > <PUBCHEM_CACTVS_SUBSKEYS> AAADccBiMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACCjBgAQACALAAgAIAACQCAAAAAAAAAAAAIGIAAACABIAgCAEQAAEEACQAACYEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA== > <PUBCHEM_IUPAC_OPENEYE_NAME> (2S)-pyrrolidine-2-carboxylic acid > <PUBCHEM_IUPAC_CAS_NAME> (2S)-2-pyrrolidinecarboxylic acid > <PUBCHEM_IUPAC_NAME> (2S)-pyrrolidine-2-carboxylic acid > <PUBCHEM_IUPAC_SYSTEMATIC_NAME> (2S)-pyrrolidine-2-carboxylic acid > <PUBCHEM_IUPAC_TRADITIONAL_NAME> (2S)-proline > <PUBCHEM_IUPAC_INCHI> InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 > <PUBCHEM_IUPAC_INCHIKEY> ONIBWKKTOPOVIA-BYPYZUCNSA-N > <PUBCHEM_XLOGP3> -2.5 > <PUBCHEM_EXACT_MASS> 115.063329 > <PUBCHEM_MOLECULAR_FORMULA> C5H9NO2 > <PUBCHEM_MOLECULAR_WEIGHT> 115.13046 > <PUBCHEM_OPENEYE_CAN_SMILES> C1CC(NC1)C(=O)O > <PUBCHEM_OPENEYE_ISO_SMILES> C1C[C@H](NC1)C(=O)O > <PUBCHEM_CACTVS_TPSA> 49.3 > <PUBCHEM_MONOISOTOPIC_WEIGHT> 115.063329 > <PUBCHEM_TOTAL_CHARGE> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 4 8 5 $$$$
Author: Jaroslav Oľha
Source code
PubChem