62217
 OpenBabel05082101102D

 33 35  0  0  0  0  0  0  0  0999 V2000
    5.4641   -0.2673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3 15  1  0  0  0  0
  3 32  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
62217

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
344

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgAQAAAADAyBmAAwzsBABACIAiTSSACCCAAkIgAIiAEGbMgMJjqEtZuCO6Dm0BEI6ceYyLCOoAABAAASAABAAAIAACQAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-naphthyl 2-aminobenzoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-aminobenzoic acid 2-naphthalenyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
naphthalen-2-yl 2-aminobenzoate

>  <PUBCHEM_IUPAC_NAME>
naphthalen-2-yl 2-aminobenzoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
naphthalen-2-yl 2-azanylbenzoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminobenzoic acid 2-naphthyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO2/c18-16-8-4-3-7-15(16)17(19)20-14-10-9-12-5-1-2-6-13(12)11-14/h1-11H,18H2

>  <PUBCHEM_IUPAC_INCHIKEY>
YJFCKXVXEKHSEC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
263.094629

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H13NO2

>  <PUBCHEM_MOLECULAR_WEIGHT>
263.29

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C=C(C=CC2=C1)OC(=O)C3=CC=CC=C3N

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C=C(C=CC2=C1)OC(=O)C3=CC=CC=C3N

>  <PUBCHEM_CACTVS_TPSA>
52.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.094629

>  <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>
10  13  8
11  14  8
12  15  8
12  17  8
13  14  8
15  18  8
17  19  8
18  20  8
19  20  8
4  10  8
4  5  8
4  6  8
5  11  8
5  8  8
6  7  8
7  9  8
8  9  8

$$$$
