21386739
  -OEChem-05122408462D

 27 26  0     1  0  0  0  0  0999 V2000
    6.2089    5.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0749    3.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.4650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.9650    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    3.6200    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3429    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4768    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2089    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    4.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868    4.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1668    3.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3429    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7458    5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9399    2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.5850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 23  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4 26  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21386739

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
137

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAYCAAADQCAmAAyCIACAgCIAiDSCAACAAAgAAIIiAEAAIgIIDKAFRCAYAAkwAEIiAeIyOCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
hydrazine;2-phenylpropanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
hydrazine;2-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
hydrazine;2-phenylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
hydrazine;2-phenylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diazane;2-phenylpropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hydratropic acid;hydrazine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H10O2.H4N2/c1-7(9(10)11)8-5-3-2-4-6-8;1-2/h2-7H,1H3,(H,10,11);1-2H2

> <PUBCHEM_IUPAC_INCHIKEY>
YCFGDVQYWBIZSK-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
182.105527694

> <PUBCHEM_MOLECULAR_FORMULA>
C9H14N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
182.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=CC=CC=C1)C(=O)O.NN

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=CC=CC=C1)C(=O)O.NN

> <PUBCHEM_CACTVS_TPSA>
89.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.105527694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
5  7  3
6  8  8
6  9  8
8  11  8
9  12  8

$$$$