NMPC 119-1-Phenanthrenenmethanol (18348145)
 OpenBabel01112401313D

 30 31  0  0  0  0  0  0  0  0999 V2000
    2.0284   -0.3408   -2.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6786   -0.3961    0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -0.3972    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3752    0.8403    0.5707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4400    0.8397    0.3394 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6646    2.0382    0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    2.0380    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4724   -1.5693    0.6878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5540   -1.5700    0.4387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7791    0.8729    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8332    0.8714    0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8694   -1.5243    0.7197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9394   -1.5250    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -0.3025    0.6802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5789   -0.3036    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7013   -0.8284   -2.9126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1873    2.9923    0.4532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2360    2.9915    0.2554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0114   -2.5529    0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1035   -2.5531    0.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3093    1.8226    0.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3520    1.8210    0.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4415   -2.4479    0.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5122   -2.4480    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6093   -0.2611    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6538   -0.2618   -0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.8619   -3.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6506   -1.8352   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0204   -0.1609   -2.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2252   -0.2780   -1.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 13  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  END
>  <MOL Chiral Flag>
0

>  <PUBCHEM_COMPOUND_CID>
18348145

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
176

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAGgAACAAADACAGAIyAMAAAgCAAiBCAAACAAAgAAAIiAAAAIgIMCKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methanol;phenanthrene

>  <PUBCHEM_IUPAC_CAS_NAME>
methanol;phenanthrene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methanol;phenanthrene

>  <PUBCHEM_IUPAC_NAME>
methanol;phenanthrene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methanol;phenanthrene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
methanol;phenanthrene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H10.CH4O/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2/h1-10H;2H,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CTUVMTKDPFHVPM-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
210.104465066

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CO.C1=CC=C2C(=C1)C=CC3=CC=CC=C32

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CO.C1=CC=C2C(=C1)C=CC3=CC=CC=C32

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.104465066

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  14  8
13  15  8
2  3  8
2  4  8
2  8  8
3  5  8
3  9  8
4  10  8
4  6  8
5  11  8
5  7  8
6  7  8
8  12  8
9  13  8

$$$$
