721040
  -OEChem-05142413032D

 32 34  0     0  0  0  0  0  0999 V2000
    5.5443    0.9392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.6702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.5976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.7315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.7545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120    2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.3286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.2685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    1.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479    0.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -1.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.1345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3 16  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  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 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
721040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
296

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQAAAADAyBngAyxrJIFECoA6VyVASCiCAvYiAImCG1bNgOJrLEtbuPOSjk1BHY6Ye8yGCOIAACQAAIEABAAASAABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline

> <PUBCHEM_IUPAC_CAS_NAME>
3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline

> <PUBCHEM_IUPAC_NAME>
3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(5,7-dimethyl-1,3-benzoxazol-2-yl)aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H14N2O/c1-9-6-10(2)14-13(7-9)17-15(18-14)11-4-3-5-12(16)8-11/h3-8H,16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WZPIBINNNLSKNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
238.110613074

> <PUBCHEM_MOLECULAR_FORMULA>
C15H14N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
238.28

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C2C(=C1)N=C(O2)C3=CC(=CC=C3)N)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C2C(=C1)N=C(O2)C3=CC(=CC=C3)N)C

> <PUBCHEM_CACTVS_TPSA>
52

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.110613074

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
12

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  4  8
1  8  8
11  14  8
11  15  8
14  16  8
15  17  8
16  18  8
17  18  8
2  5  8
2  8  8
4  5  8
4  6  8
5  9  8
6  10  8
7  10  8
7  9  8

$$$$