19793
  -OEChem-11232503402D

 38 40  0     1  0  0  0  0  0999 V2000
    4.6783    0.1968    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783   -1.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709    1.1484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4883   -1.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3709   -2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3855    1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4011    0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1955    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112    0.9612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1084    1.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228   -1.0227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7228   -0.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609    1.3390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803    1.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809    0.9578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1248   -2.5013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -2.3626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8519   -1.4968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -2.1737    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1803   -2.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9609   -2.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    2.0310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4649   -0.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    2.9810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7771    0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6106    2.3195    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
297

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4AAAAAAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGAAAAAAADgCAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAPgAAAAAAQAAAAAAAAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,1,3-trimethyl-3-phenyl-indane

> <PUBCHEM_IUPAC_CAS_NAME>
1,1,3-trimethyl-3-phenyl-2H-indene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,1,3-trimethyl-3-phenyl-2<I>H</I>-indene

> <PUBCHEM_IUPAC_NAME>
1,1,3-trimethyl-3-phenyl-2H-indene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,1,3-trimethyl-3-phenyl-2H-indene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,1,3-trimethyl-3-phenyl-indane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20/c1-17(2)13-18(3,14-9-5-4-6-10-14)16-12-8-7-11-15(16)17/h4-12H,13H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ICLPNZMYHDVKKI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
236.156500638

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20

> <PUBCHEM_MOLECULAR_WEIGHT>
236.4

> <PUBCHEM_SMILES>
CC1(CC(C2=CC=CC=C21)(C)C3=CC=CC=C3)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1(CC(C2=CC=CC=C21)(C)C3=CC=CC=C3)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.156500638

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1  7  3
10  14  8
11  15  8
12  16  8
13  17  8
14  15  8
16  18  8
17  18  8
4  10  8
4  5  8
5  11  8
6  12  8
6  13  8

$$$$
