67025120
  -OEChem-05062414302D

 40 42  0     0  0  0  0  0  0999 V2000
    1.4418    2.6893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9858    3.7031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    2.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    2.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.6546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    1.1546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1857    3.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9778    2.6615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    8.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    9.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0838    4.2239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    2.1754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3225    7.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    8.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    9.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886   10.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    7.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0546    7.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    0.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    0.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6452    3.9999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111    2.3453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    4.8439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    7.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    9.3086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7665   10.0355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    9.8086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1465    8.9616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8086   10.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886   11.1186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   10.4986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    6.8786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5915    7.6886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 16  2  0  0  0  0
  2 11  2  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  2  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  2  0  0  0  0
 12 19  1  0  0  0  0
 13 18  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 22  1  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67025120

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
261

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/gAAHAAAAAAADAjBHgQ+wPIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOwAACQAASAACAAASAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
o-xylene;1,8-phenanthroline

> <PUBCHEM_IUPAC_CAS_NAME>
1,8-phenanthroline;1,2-xylene

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,8-phenanthroline;1,2-xylene

> <PUBCHEM_IUPAC_NAME>
1,8-phenanthroline;1,2-xylene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,2-dimethylbenzene;1,8-phenanthroline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
o-xylene;1,8-phenanthroline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H8N2.C8H10/c1-2-9-3-4-10-8-13-7-5-11(10)12(9)14-6-1;1-7-5-3-4-6-8(7)2/h1-8H;3-6H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SDBVYTDIGMVMSI-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
286.146998583

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2

> <PUBCHEM_MOLECULAR_WEIGHT>
286.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC=C1C.C1=CC2=C(C3=C(C=C2)C=NC=C3)N=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC=C1C.C1=CC2=C(C3=C(C=C2)C=NC=C3)N=C1

> <PUBCHEM_CACTVS_TPSA>
25.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
286.146998583

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
1  4  8
10  14  8
12  13  8
12  17  8
13  18  8
14  16  8
17  21  8
18  22  8
2  11  8
2  15  8
21  22  8
3  4  8
3  6  8
3  9  8
4  5  8
5  10  8
5  7  8
6  11  8
6  8  8
7  8  8
9  15  8

$$$$