3515
  -OEChem-06042502522D

 33 34  0     0  0  0  0  0  0999 V2000
    2.9881    1.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5893    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189    0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6005   -1.3786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9065   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644    0.8414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242    1.4735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -0.2652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5225   -1.6396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    1.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    1.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    2.1288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.9307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7705    2.5760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2403   -1.6476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5265   -0.2405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151    1.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    2.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    1.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -2.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688   -2.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -2.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 13  2  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
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 13 26  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3515

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
206

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAABgAAAADBAAAAGAAAAAAADQCAGAAyAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-isopropyl-1,4-dimethyl-azulene

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dimethyl-7-propan-2-ylazulene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4-dimethyl-7-propan-2-ylazulene

> <PUBCHEM_IUPAC_NAME>
1,4-dimethyl-7-propan-2-ylazulene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-dimethyl-7-propan-2-yl-azulene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
guaiazulene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H18/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h5-10H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
FWKQNCXZGNBPFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
198.140850574

> <PUBCHEM_MOLECULAR_FORMULA>
C15H18

> <PUBCHEM_MOLECULAR_WEIGHT>
198.30

> <PUBCHEM_SMILES>
CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C=CC(=C2C=C(C=C1)C(C)C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
198.140850574

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2  5  8
2  6  8
3  5  8
3  8  8
4  7  8
4  9  8
6  12  8
7  13  8
8  13  8
9  12  8

$$$$