67025077
  -OEChem-04252411372D

 38 41  0     0  0  0  0  0  0999 V2000
    2.8143   -0.9791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2644    0.5485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -0.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -0.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319    0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6143   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464   -0.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -2.4999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    1.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3464   -1.9999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7204   -2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6152    2.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4643    0.5416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833    2.0446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8143   -2.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    2.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564   -0.4931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3623    1.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4803   -3.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370    0.7085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8833   -2.3099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7275   -3.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9238    0.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3500    2.3608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2786   -2.3328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622    3.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6962    1.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595    0.2510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    0.0142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7897   -0.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3599    1.6894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7908    1.9740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0275    2.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    3.0550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 17  1  0  0  0  0
  2 20  2  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 16  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 22  1  0  0  0  0
 15 21  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67025077

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
382

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/gAAHAAAAAAADAjBHgQ+gNIIEACgAzRnRACCgCAxAiAI2CA4ZJgIIOLAkZGEIAhggADIyAcQgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2,5-dimethylphenyl)-2,8-phenanthroline

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,5-dimethylphenyl)-2,8-phenanthroline

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,5-dimethylphenyl)-2,8-phenanthroline

> <PUBCHEM_IUPAC_NAME>
1-(2,5-dimethylphenyl)-2,8-phenanthroline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,5-dimethylphenyl)-2,8-phenanthroline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(2,5-dimethylphenyl)-2,8-phenanthroline

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16N2/c1-13-3-4-14(2)18(11-13)20-19-15(7-10-22-20)5-6-16-12-21-9-8-17(16)19/h3-12H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
SINTUFJTAUBCTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
284.131348519

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16N2

> <PUBCHEM_MOLECULAR_WEIGHT>
284.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C)C2=NC=CC3=C2C4=C(C=C3)C=NC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C)C2=NC=CC3=C2C4=C(C=C3)C=NC=C4

> <PUBCHEM_CACTVS_TPSA>
25.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.131348519

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  17  8
1  4  8
10  12  8
11  14  8
13  17  8
14  18  8
15  21  8
16  18  8
2  20  8
2  21  8
3  4  8
3  5  8
3  7  8
5  15  8
5  8  8
6  11  8
6  9  8
7  10  8
7  13  8
8  12  8
8  20  8
9  16  8

$$$$