12313694
  -OEChem-04202402112D

 48 51  0     1  0  0  0  0  0999 V2000
    5.6591   -0.4509    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5251    0.0491    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7931    0.0491    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5251    1.0491    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8831   -0.4578    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.7931    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8751   -1.4994    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6591    1.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6752   -1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714   -0.2556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4714    1.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7771   -2.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0550    0.5491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9562    0.1063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -2.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084   -0.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1984   -0.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5908   -0.5674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300    0.3591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8950    0.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5810    1.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.9414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8774   -2.1194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0576    2.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    2.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8932   -2.0728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2843   -1.3769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203   -0.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0087   -0.5649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0087    1.6630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2203    1.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798   -2.4962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1781   -2.4931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158    0.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158    0.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3645    0.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    0.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1451    2.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5251    2.6691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9051    2.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423   -2.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406   -2.5220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8038    0.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -0.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900   -1.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -2.0886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 20  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 13  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 18  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 18  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12313694

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4AAAAAAAAAAAAAAAAAAAAAYAAAAAwYMAAAAAAAGDAAAAAGAAAAAAADwCAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgMAPgAAAAAAAAACAAAQAACAAAAAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_CAS_NAME>
13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME_MARKUP>
13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_NAME>
13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H30/c1-18-11-4-7-17(18)16-9-8-13-5-2-3-6-14(13)15(16)10-12-18/h13-17H,2-12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
GRXPVLPQNMUNNX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.2

> <PUBCHEM_EXACT_MASS>
246.234750957

> <PUBCHEM_MOLECULAR_FORMULA>
C18H30

> <PUBCHEM_MOLECULAR_WEIGHT>
246.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCCC1C3CCC4CCCCC4C3CC2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCCC1C3CCC4CCCCC4C3CC2

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.234750957

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
6

> <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  9  3
2  10  3
3  6  3
4  15  3
5  14  3
7  16  3

$$$$