5954
  -OEChem-04162405392D

 30 33  0     0  0  0  0  0  0999 V2000
    3.7841   -0.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8001   -1.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7841    1.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9021   -1.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6501    0.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9180    1.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0080   -0.1931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7520   -1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8937   -2.8405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5601    1.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7680    2.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7688   -2.8333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334   -3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5681    2.8622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1870    0.0037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3811    1.6237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4747    0.1231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -1.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2829   -1.4281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3556   -3.1484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0934    1.5044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2275    3.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3093   -3.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -4.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1062    3.1701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6636    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  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 18  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
294

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB4AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAADBVAAAGAAAAAAADACAGAAwAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzo[a]anthracene

> <PUBCHEM_IUPAC_CAS_NAME>
benzo[a]anthracene

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzo[a]anthracene

> <PUBCHEM_IUPAC_NAME>
benzo[a]anthracene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzo[a]anthracene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benz[a]anthracene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H12/c1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18/h1-12H

> <PUBCHEM_IUPAC_INCHIKEY>
DXBHBZVCASKNBY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.8

> <PUBCHEM_EXACT_MASS>
228.093900383

> <PUBCHEM_MOLECULAR_FORMULA>
C18H12

> <PUBCHEM_MOLECULAR_WEIGHT>
228.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
228.093900383

> <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  2  8
1  3  8
1  7  8
11  15  8
12  16  8
13  17  8
14  18  8
15  16  8
17  18  8
2  8  8
2  9  8
3  11  8
3  6  8
4  13  8
4  5  8
4  7  8
5  14  8
5  8  8
6  10  8
6  12  8
9  10  8

$$$$