5463804
 OpenBabel05082101102D

 26 26  0  0  1  0  0  0  0  0999 V2000
    2.7320    2.6160    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8840    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    0.0179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.9666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.2763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.2921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5420   -0.5190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690    0.3279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.6940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  3  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 13  2  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463804

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
217

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAAAAAADgCBGAAyAIAAAACQBiBCAAACAAAgAAAIiAAAAIgIoCKAERCAIAAggAAIiA8AgMAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-benzyl-2-methyl-but-3-enenitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-(phenylmethyl)-3-butenenitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-benzyl-2-methylbut-3-enenitrile

>  <PUBCHEM_IUPAC_NAME>
2-benzyl-2-methylbut-3-enenitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-2-(phenylmethyl)but-3-enenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-benzyl-2-methyl-but-3-enenitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13N/c1-3-12(2,10-13)9-11-7-5-4-6-8-11/h3-8H,1,9H2,2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UKLOORXNVRHFRM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
171.104799

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H13N

>  <PUBCHEM_MOLECULAR_WEIGHT>
171.24

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=CC=C1)(C=C)C#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC=CC=C1)(C=C)C#N

>  <PUBCHEM_CACTVS_TPSA>
23.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
171.104799

>  <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>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
2  5  3
4  7  8
4  8  8
7  10  8
8  11  8

$$$$
