7505
  -OEChem-04260609202D

 13 13  0     0  0  0  0  0  0999 V2000
    2.8660    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  3  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAAAAAADACBGAAwAIAAAACQBiBCAAAiAAAgAAAIiAAAAIgIoCKAERCAIAAggAAIiA8AgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
benzonitrile

> <PUBCHEM_IUPAC_NAME>
benzonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzonitrile

> <PUBCHEM_NIST_INCHI>
InChI=1/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H

> <PUBCHEM_CACTVS_XLOGP>
1.681

> <PUBCHEM_CACTVS_EXACT_MASS>
103.042

> <PUBCHEM_OPENEYE_MF>
C7H5N

> <PUBCHEM_OPENEYE_MW>
103.121

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C#N

> <PUBCHEM_CACTVS_TPSA>
23.79

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
103.042

> <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>
150579

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000100470

> <PUBCHEM_SUBSTANCE_SYNONYM>
100-47-0
AI3-24184
BENZONITRILE
Benzene, cyano-
Benzenecarbonitrile
Benzenenitrile
Benzoic acid nitrile
Benzonitrile [UN2224]  [Poison]
CCRIS 3184
Cyanobenzene
EINECS 202-855-7
Fenylkyanid [Czech]
HSDB 45
NSC 8039
Phenyl cyanide
Phenylcyanide
UN2224

> <PUBCHEM_GENERIC_REGISTRY_NAME>
100-47-0

> <PUBCHEM_XREF_EXT_ID>
000100470

> <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=000100470

> <PUBCHEM_CID_ASSOCIATIONS>
7505  1

> <PUBCHEM_BONDANNOTATIONS>
2  3  8
2  4  8
3  5  8
4  6  8
5  7  8
6  7  8

$$$$