53470669
 OpenBabel05082101102D

 33 34  0  0  1  0  0  0  0  0999 V2000
    2.0000    1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0627   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.1900    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5627   -1.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5627    0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061   -1.3470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5061    0.7270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258   -1.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8727   -1.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0996   -0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0996    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8727    1.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0258    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53470669

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
315

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByAAAAAAAAAAAAAAAAGAAAAAAAAAAwAAAABgAAAAAAAAAAHAAAAAAADwCBAAACAAAAAACQBiBCAAAAAAAgAAAACAAAAAgAgAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAACAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3Z)-3-(4,7,7-trimethylnorcaran-3-ylidene)propanenitrile

>  <PUBCHEM_IUPAC_CAS_NAME>
(3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>Z</I>)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile

>  <PUBCHEM_IUPAC_NAME>
(3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3Z)-3-(4,7,7-trimethyl-3-bicyclo[4.1.0]heptanylidene)propanenitrile

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3Z)-3-(4,7,7-trimethylnorcaran-3-ylidene)propionitrile

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H19N/c1-9-7-11-12(13(11,2)3)8-10(9)5-4-6-14/h5,9,11-12H,4,7-8H2,1-3H3/b10-5-

>  <PUBCHEM_IUPAC_INCHIKEY>
WHPKEUKLQUSZBC-YHYXMXQVSA-N

>  <PUBCHEM_XLOGP3_AA>
2.9

>  <PUBCHEM_EXACT_MASS>
189.15175

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H19N

>  <PUBCHEM_MOLECULAR_WEIGHT>
189.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2C(C2(C)C)CC1=CCC#N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC\1CC2C(C2(C)C)C/C1=C/CC#N

>  <PUBCHEM_CACTVS_TPSA>
23.8

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.15175

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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  5  3
4  6  3
7  11  3

$$$$
