721026
  -OEChem-04242417142D

 29 31  0     0  0  0  0  0  0999 V2000
    5.5443    1.4392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.1702    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.0976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.7685    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    2.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.1714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    2.0375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479    0.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7479   -1.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -1.6345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 22  1  0  0  0  0
 14 17  2  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
721026

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
271

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgAQAAAADAyBngAyxrJIFECoA6VyVASCiCAvYiAImCG3bNgOJrLEtbuPOSjk1BHY6Ye8yDCOCAABQAAAEAAQAAKAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(6-methyl-1,3-benzoxazol-2-yl)aniline

> <PUBCHEM_IUPAC_CAS_NAME>
3-(6-methyl-1,3-benzoxazol-2-yl)aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(6-methyl-1,3-benzoxazol-2-yl)aniline

> <PUBCHEM_IUPAC_NAME>
3-(6-methyl-1,3-benzoxazol-2-yl)aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(6-methyl-1,3-benzoxazol-2-yl)aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2O/c1-9-5-6-12-13(7-9)17-14(16-12)10-3-2-4-11(15)8-10/h2-8H,15H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
XTJYRJYREVBTAR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
224.094963011

> <PUBCHEM_MOLECULAR_FORMULA>
C14H12N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
224.26

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(O2)C3=CC(=CC=C3)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(O2)C3=CC(=CC=C3)N

> <PUBCHEM_CACTVS_TPSA>
52

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.094963011

> <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>
1  4  8
1  6  8
10  11  8
12  14  8
13  16  8
14  17  8
16  17  8
2  5  8
2  6  8
4  5  8
4  9  8
5  10  8
7  12  8
7  13  8
8  11  8
8  9  8

$$$$