441
  -OEChem-02210610262D

 15 14  0     1  0  0  0  0  0999 V2000
    3.4030    0.2500    0.0000 C   0  0  3  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
    5.1350    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230   -0.7500    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  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
441

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwYMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgACAICgAACAACQAAAIAAAACAAAAAAAAQAAEAAAAAAAABQFAEAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hydroxybutanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-hydroxybutanoic acid

> <PUBCHEM_IUPAC_NAME>
3-hydroxybutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hydroxybutanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hydroxybutanoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H8O3/c1-3(5)2-4(6)7/h3,5H,2H2,1H3,(H,6,7)/f/h6H

> <PUBCHEM_CACTVS_XLOGP>
0.196

> <PUBCHEM_OPENEYE_MF>
C4H8O3

> <PUBCHEM_OPENEYE_MW>
104.105

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
57.53

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
152509

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000300856

> <PUBCHEM_SUBSTANCE_SYNONYM>
(1)-3-Hydroxybutyric acid
3 HBA
3-HYDROXYBUTYRIC ACID
3-Hydroxybutanoic acid
3-Hydroxybuttersaeure
300-85-6
625-71-8
AI3-21675
Butanoic acid, 3-hydroxy-
Butyric acid, 3-hydroxy- (8CI)
DL-beta-Hydroxybutyric acid
EINECS 206-099-9
EINECS 210-908-0
NSC 3806
beta-Hydroxy-n-butyric acid
beta-Hydroxybuttersaeure
beta-Hydroxybutyric acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
300-85-6
625-71-8

> <PUBCHEM_XREF_EXT_ID>
000300856

> <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=000300856

> <PUBCHEM_CID_ASSOCIATIONS>
441  1

> <PUBCHEM_BONDANNOTATIONS>
1  7  3

$$$$