CDK     1029232201

 22 24  0  0  0  0  0  0  0  0999 V2000
    0.7145    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392   -1.3145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6283   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913   -1.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1788   -2.6420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2413   -3.0226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -3.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6830   -4.3816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2852   -4.0845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5114   -5.1886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1137   -4.8915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -5.4436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5552   -6.2505    0.0000 O   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 
  2  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  6  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  7 11  2  0  0  0  0 
  8 12  1  0  0  0  0 
  9 13  2  0  0  0  0 
 10 14  2  0  0  0  0 
 10 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  2  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  2  0  0  0  0 
 19 21  2  0  0  0  0 
 21 22  1  0  0  0  0 
  8 11  1  0  0  0  0 
 13 14  1  0  0  0  0 
 20 21  1  0  0  0  0 
M  END
> <ID>
CHEBI:202924

> <NAME>
Chrysotriazole B

> <STAR>
2

> <IUPAC_NAME>
4-[5-[(4-hydroxyphenyl)methyl]-1,2,4-triazol-1-yl]-3-methoxyphenol

> <FORMULA>
C16H15N3O3

> <MASS>
297.314

> <MONOISOTOPIC_MASS>
297.11134

> <CHARGE>
0

> <SMILES>
O(C1=C(N2N=CN=C2CC3=CC=C(O)C=C3)C=CC(=C1)O)C

> <INCHI>
InChI=1S/C16H15N3O3/c1-22-15-9-13(21)6-7-14(15)19-16(17-10-18-19)8-11-2-4-12(20)5-3-11/h2-7,9-10,20-21H,8H2,1H3

> <INCHIKEY>
WBJTYJGWAMUJGK-UHFFFAOYSA-N

$$$$