10931
  -OEChem-03030912022D

 15 14  0     0  0  0  0  0  0999 V2000
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.7500    0.0000 O   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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.7500    0.0000 C   0  0  0  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
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5150   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7550   -0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3700    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  7  1  0  0  0  0
  1 15  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
10931

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
98.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADACAgAACCAAAAgCIAiDSCAAAAAAAAAAACAAAAEAABAAAAQAAEAAAAAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylbut-2-enoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-2-butenoic acid

> <PUBCHEM_IUPAC_NAME>
3-methylbut-2-enoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylbut-2-enoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbut-2-enoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7)

> <PUBCHEM_NIST_INCHIKEY>
YYPNJNDODFVZLE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
100.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C5H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
100.11582

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
100.05243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
595015

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20026073

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-butenoic acid, 3-methyl-
3-methylbut-2-enoic acid
541-47-9
InChI=1/C5H8O2/c1-4(2)3-5(6)7/h3H,1-2H3,(H,6,7

> <PUBCHEM_GENERIC_REGISTRY_NAME>
541-47-9

> <PUBCHEM_XREF_EXT_ID>
20026073

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20026073

> <PUBCHEM_CID_ASSOCIATIONS>
10931  1

$$$$