875
  -OEChem-02210614242D

 16 15  0     1  0  0  0  0  0999 V2000
    4.2690   -0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 C   0  0  3  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
    6.0010   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9618   -0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8278    0.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
875

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQA4YIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACgFAgACAACgAACAACQAAAIAAACCAAAAABAAQAAEAEAAAAAABQFAEAAAAEAIAAAQwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tartaric acid

> <PUBCHEM_IUPAC_CAS_NAME>
tartaric acid

> <PUBCHEM_IUPAC_NAME>
2,3-dihydroxybutanedioic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3-dihydroxybutanedioic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tartaric acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C4H6O6/c5-1(3(7)8)2(6)4(9)10/h1-2,5-6H,(H,7,8)(H,9,10)/f/h7,9H

> <PUBCHEM_CACTVS_XLOGP>
-1.654

> <PUBCHEM_OPENEYE_MF>
C4H6O6

> <PUBCHEM_OPENEYE_MW>
150.087

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(C(C(=O)O)O)(C(=O)O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(C(C(=O)O)O)(C(=O)O)O

> <PUBCHEM_CACTVS_TPSA>
115.06

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
149907

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000087694

> <PUBCHEM_SUBSTANCE_SYNONYM>
(+)-(R,R)-Tartaric acid
(+)-L-Tartaric acid
(+)-Tartaric acid
(2R,3R)-(+)-Tartaric acid
(R,R)-Tartaric acid
1,2-Dihydroxyethane-1,2-dicarboxylic acid
1336-18-1
2,3-Dihydroxybutanedioic acid
8014-54-8
8059-77-6
87-69-4
AI3-06298
Acidum tartaricum
Baros
Butanedioic acid, 2,3-dihydroxy- (2R,3R)-
Butanedioic acid, 2,3-dihydroxy- (R-(R*,R*))-
Dextrotartaric acid
EINECS 201-766-0
Kyselina 2,3-dihydroxybutandiova [Czech]
Kyselina vinna [Czech]
L-(+)-Tartaric acid
L-Tartaric acid
NSC 62778
Natural tartaric acid
TARTARIC ACID
Tartaric acid (VAN)
Tartaric acid [USAN:JAN]
Tartaric acid, L-
Tartaric acid, L-(+)-
Threaric acid
d-Tartaric acid
d-alpha,beta-Dihydroxysuccinic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
1336-18-1
8014-54-8
8059-77-6
87-69-4

> <PUBCHEM_XREF_EXT_ID>
000087694

> <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=000087694

> <PUBCHEM_CID_ASSOCIATIONS>
875  1

> <PUBCHEM_BONDANNOTATIONS>
1  5  3
2  6  3

$$$$