1318
  -OEChem-05112422402D

 22 24  0     0  0  0  0  0  0999 V2000
    4.6500    1.2742    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2674    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4421    0.2395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4501    1.2812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5480    1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9754   -0.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9882    1.5891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5456    2.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  2  0  0  0  0
  2  4  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1318

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
183

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAAAAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAACx/gAAHAAAAAAADAjBHgQ8wPIIEACgAzRnRACCgCQxEiAI2CA4dJgIYOLAkZGUIAhggADIyAcQgMAOQAAAQAACACCAAACAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,10-phenanthroline

> <PUBCHEM_IUPAC_CAS_NAME>
1,10-phenanthroline

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,10-phenanthroline

> <PUBCHEM_IUPAC_NAME>
1,10-phenanthroline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,10-phenanthroline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,10-phenanthroline

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

> <PUBCHEM_IUPAC_INCHIKEY>
DGEZNRSVGBDHLK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
180.068748264

> <PUBCHEM_MOLECULAR_FORMULA>
C12H8N2

> <PUBCHEM_MOLECULAR_WEIGHT>
180.20

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1

> <PUBCHEM_CACTVS_TPSA>
25.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
180.068748264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

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

$$$$