67914193
  -OEChem-05112413062D

 46 50  0     0  0  0  0  0  0999 V2000
    3.2018    5.8167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    9.6916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857    2.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    4.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838    2.2475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    3.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    2.7683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2338    2.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    3.7821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0921    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2171    1.1697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1525    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    4.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954   10.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954    9.6916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014   11.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9014    9.1569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   11.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953   10.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    9.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9953    9.6707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274   10.6915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111    4.1261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5240    2.4603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7029    2.5749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    5.6267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    3.1621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302    0.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    6.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1501    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086   11.8462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9086    8.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614   11.8115    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596   11.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6614    8.5716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4596    9.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0643   11.0015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  2  0  0  0  0
  2 26  2  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  1  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 23  2  0  0  0  0
 21 26  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 23 27  1  0  0  0  0
 23 41  1  0  0  0  0
 24 28  2  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67914193

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
411

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAAAAAAA8eMGCAAAAAADx/gAAHAAAAAAADAjBHgQ8wPIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOwAACAAASAACAAAQAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzo[k]phenanthridine;isoquinoline

> <PUBCHEM_IUPAC_CAS_NAME>
benzo[k]phenanthridine;isoquinoline

> <PUBCHEM_IUPAC_NAME_MARKUP>
benzo[k]phenanthridine;isoquinoline

> <PUBCHEM_IUPAC_NAME>
benzo[k]phenanthridine;isoquinoline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzo[k]phenanthridine;isoquinoline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
benzo[k]phenanthridine;isoquinoline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11N.C9H7N/c1-2-6-14-12(5-1)9-10-13-11-18-16-8-4-3-7-15(16)17(13)14;1-2-4-9-7-10-6-5-8(9)3-1/h1-11H;1-7H

> <PUBCHEM_IUPAC_INCHIKEY>
LOAQRYJNIQZQQB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
358.146998583

> <PUBCHEM_MOLECULAR_FORMULA>
C26H18N2

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C=NC=CC2=C1.C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4N=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C=NC=CC2=C1.C1=CC=C2C(=C1)C=CC3=C2C4=CC=CC=C4N=C3

> <PUBCHEM_CACTVS_TPSA>
25.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.146998583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1  12  8
1  8  8
11  16  8
13  18  8
14  17  8
15  19  8
16  17  8
18  19  8
2  26  8
2  28  8
20  21  8
20  22  8
20  24  8
21  23  8
21  26  8
22  25  8
23  27  8
24  28  8
25  27  8
3  4  8
3  5  8
3  6  8
4  11  8
4  7  8
5  13  8
5  8  8
6  12  8
6  9  8
7  10  8
7  14  8
8  15  8
9  10  8

$$$$