7013
  -OEChem-05102421212D

 30 32  0     0  0  0  0  0  0999 V2000
    4.5981   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    0.4480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -0.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    0.6498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7998    2.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 10  1  0  0  0  0
  5 19  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
232

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHAAQAAAADAiBGAAwwMLAAACAAiRCQACCAAAhAgAIiAAAZIgIIGLAkZGEIAhgkADIyAcQgIAOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-phenylnaphthalen-1-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-phenyl-1-naphthalenamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-phenylnaphthalen-1-amine

> <PUBCHEM_IUPAC_NAME>
N-phenylnaphthalen-1-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-phenylnaphthalen-1-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-naphthyl(phenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H

> <PUBCHEM_IUPAC_INCHIKEY>
XQVWYOYUZDUNRW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
4.4

> <PUBCHEM_EXACT_MASS>
219.104799419

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13N

> <PUBCHEM_MOLECULAR_WEIGHT>
219.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
219.104799419

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

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

$$$$