299006
  -OEChem-05092410172D

 37 41  0     1  0  0  0  0  0999 V2000
    2.9965   -2.0921    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.6144   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4764   -2.9624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805   -1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4644   -2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6144   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465   -1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4805    0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3465   -0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3624   -3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4965    1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7044    0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2645   -2.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5985    1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4484    1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5901    2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4652    2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -1.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8988   -3.1877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6237   -3.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0517   -1.3908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822   -1.9569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9483   -2.6265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8834   -0.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600   -4.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1711   -0.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7898   -1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8026   -3.1701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    1.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9793    1.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    3.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0057    3.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    4.0030    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 22  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  2  0  0  0  0
 13 17  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 21  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
299006

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4AAAAAAAAAAAAAAAAAAAAAYAAAAAwYMGAAAAAAGDBVAAAGAAAAAAADQCAGAAyAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methyl-1,2-dihydrobenzo[j]aceanthrylene

> <PUBCHEM_IUPAC_CAS_NAME>
1-methyl-1,2-dihydrobenzo[j]aceanthrylene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-methyl-1,2-dihydrobenzo[j]aceanthrylene

> <PUBCHEM_IUPAC_NAME>
1-methyl-1,2-dihydrobenzo[j]aceanthrylene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methyl-1,2-dihydrobenzo[j]aceanthrylene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methylcholanthrene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H16/c1-13-11-15-6-4-7-16-12-19-17-8-3-2-5-14(17)9-10-18(19)20(13)21(15)16/h2-10,12-13H,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
JVGJWHQKHATXLD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
268.125200510

> <PUBCHEM_MOLECULAR_FORMULA>
C21H16

> <PUBCHEM_MOLECULAR_WEIGHT>
268.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=CC=CC3=CC4=C(C1=C23)C=CC5=CC=CC=C54

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=CC=CC3=CC4=C(C1=C23)C=CC5=CC=CC=C54

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
268.125200510

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  9  3
11  15  8
12  16  8
12  18  8
13  17  8
14  15  8
16  17  8
16  19  8
18  20  8
19  21  8
2  4  8
2  6  8
20  21  8
4  5  8
4  7  8
5  11  8
6  13  8
6  8  8
7  10  8
7  14  8
8  10  8
8  12  8

$$$$