26289
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    2.8660   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  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  8  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26289

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
155

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHAAAAAAADQCBGAAyAIAAAACQBiBCAAAiAAAgAAAIiAAAAIgIoCKAERCAIAAggAAIiA8AgMAOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-isopropylbenzonitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
4-propan-2-ylbenzonitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-propan-2-ylbenzonitrile

>  <PUBCHEM_IUPAC_NAME>
4-propan-2-ylbenzonitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-propan-2-ylbenzenecarbonitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-isopropylbenzonitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H11N/c1-8(2)10-5-3-9(7-11)4-6-10/h3-6,8H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YFDJCWXBKWRDPW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
3

>  <PUBCHEM_EXACT_MASS>
145.089149

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H11N

>  <PUBCHEM_MOLECULAR_WEIGHT>
145.2

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

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

>  <PUBCHEM_CACTVS_TPSA>
23.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
145.089149

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
3  6  8
3  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$
