314259
  -OEChem-05221303412D

 32 35  0     0  0  0  0  0  0999 V2000
    6.3100   -0.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936    0.0201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8936   -1.5894    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.7846    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8398   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058    0.2154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8398   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058   -1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.2846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6898    1.2569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4819    0.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5878    1.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4899    1.2638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    0.0814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -0.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7058   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1088   -1.5946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1493    1.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0152   -0.0940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5854    2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0280    1.5717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -2.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    0.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -2.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    0.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  2  0  0  0  0
  4 20  1  0  0  0  0
  4 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
314259

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
339

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7gAAAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFjB9AAAHAAYAAAADAiBHgAwwPBAAACiAyRiQACSBAQgEgAYmCAwdJgIYKKAkZGAIABgmAAIyAcQgIAOiACAQAASACAQAQCAACQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-benzo[e]benzotriazol-2-ylaniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-benzo[e]benzotriazolyl)aniline

> <PUBCHEM_IUPAC_NAME>
4-benzo[e]benzotriazol-2-ylaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-benzo[e]benzotriazol-2-ylaniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4-benzo[e]benzotriazol-2-ylphenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H12N4/c17-12-6-8-13(9-7-12)20-18-15-10-5-11-3-1-2-4-14(11)16(15)19-20/h1-10H,17H2

> <PUBCHEM_IUPAC_INCHIKEY>
LDMKMQLBZMPVTE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
260.106196

> <PUBCHEM_MOLECULAR_FORMULA>
C16H12N4

> <PUBCHEM_MOLECULAR_WEIGHT>
260.29328

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC3=NN(N=C32)C4=CC=C(C=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC3=NN(N=C32)C4=CC=C(C=C4)N

> <PUBCHEM_CACTVS_TPSA>
56.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
260.106196

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  2  8
1  3  8
11  16  8
11  17  8
12  14  8
13  15  8
14  15  8
16  18  8
17  19  8
18  20  8
19  20  8
2  5  8
3  7  8
5  6  8
5  7  8
6  12  8
6  8  8
7  9  8
8  10  8
8  13  8
9  10  8

$$$$