10222
  -OEChem-04252409362D

 36 38  0     0  0  0  0  0  0999 V2000
    5.5320    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8680   -1.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381   -1.3072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6381    0.7621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.7726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1741    0.7343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3820    1.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1821    1.7759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2800    2.2967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0343    0.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3322   -1.6088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.9272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453    1.3821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    0.5603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3079   -0.2619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.4921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6921   -1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2518   -2.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -2.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4918   -2.2943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415    2.0727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7203    2.0838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2777    2.9167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7181   -0.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5676   -0.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3505    0.7576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  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 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10222

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
280

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAGAAAAAAADQCAGAAyAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
7-isopropyl-1-methyl-phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-7-propan-2-ylphenanthrene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-7-propan-2-ylphenanthrene

> <PUBCHEM_IUPAC_NAME>
1-methyl-7-propan-2-ylphenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-7-propan-2-yl-phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
7-isopropyl-1-methyl-phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-4-6-18(16)17/h4-12H,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
NXLOLUFNDSBYTP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.5

> <PUBCHEM_EXACT_MASS>
234.140850574

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18

> <PUBCHEM_MOLECULAR_WEIGHT>
234.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C=CC3=C(C2=CC=C1)C=CC(=C3)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C=CC3=C(C2=CC=C1)C=CC(=C3)C(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
234.140850574

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1  4  8
1  5  8
1  8  8
10  11  8
12  16  8
15  17  8
16  17  8
3  7  8
3  9  8
4  10  8
4  7  8
5  15  8
5  6  8
6  11  8
6  12  8
8  9  8

$$$$