18614
  -OEChem-02210610212D

 19 18  0     0  0  0  0  0  0999 V2000
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1995    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
18614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYsAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAAEADBAAgACAIGgAAEQACQAAAIAAAACAAAAAAAgQAAAAAAAACAABAEAAAAAAAAEAAAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-aminobutanoate

> <PUBCHEM_IUPAC_CAS_NAME>
methyl 4-aminobutanoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-aminobutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-aminobutanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-aminobutanoic acid methyl ester

> <PUBCHEM_NIST_INCHI>
InChI=1/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3

> <PUBCHEM_CACTVS_XLOGP>
-0.257

> <PUBCHEM_OPENEYE_MF>
C5H11NO2

> <PUBCHEM_OPENEYE_MW>
117.146

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)CCCN

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)CCCN

> <PUBCHEM_CACTVS_TPSA>
52.32

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
161621

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
003251078

> <PUBCHEM_SUBSTANCE_SYNONYM>
13031-60-2
3-04-00-01316 (Beilstein Handbook Reference)
3251-07-8
4-Aminobutyric acid methyl ester
BRN 0635882
BUTYRIC ACID, 4-AMINO-, METHYL ESTER
Butanoic acid, 4-amino-, methyl ester (9CI)
GABA methyl ester
Methyl 4-aminobutanoate
Methyl 4-aminobutyrate
Methyl gamma-aminobutyrate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
13031-60-2
3251-07-8

> <PUBCHEM_XREF_EXT_ID>
003251078

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=003251078

> <PUBCHEM_CID_ASSOCIATIONS>
18614  1

$$$$

