
 CHEMBL202427

 34 36  0  0  0  0  0  0  0  0999 V2000
    1.1507    2.4349   -2.8252 C   0  0  0  0  0
    1.0534    2.6314   -1.4199 O   0  0  0  0  0
    2.1934    2.4476   -0.6871 C   0  0  0  0  0
    2.0428    2.6601    0.6848 C   0  0  0  0  0
    3.1255    2.5148    1.5506 C   0  0  0  0  0
    4.3720    2.1478    1.0487 C   0  0  0  0  0
    4.5414    1.9117   -0.3236 C   0  0  0  0  0
    3.4429    2.0773   -1.1884 C   0  0  0  0  0
    5.8905    1.4964   -0.8610 C   0  0  0  0  0
    5.8509    0.2023   -1.5214 N   0  0  0  0  0
    5.5593   -1.0262   -0.9840 C   0  0  0  0  0
    5.7251   -1.8855   -2.0648 C   0  0  0  0  0
    5.4990   -3.2584   -1.9039 C   0  0  0  0  0
    5.0887   -3.7247   -0.6446 C   0  0  0  0  0
    4.9310   -2.8373    0.4310 C   0  0  0  0  0
    5.1695   -1.4650    0.2847 C   0  0  0  0  0
    4.8268   -5.1779   -0.4994 C   0  0  0  0  0
    5.0730   -6.0320   -1.3284 O   0  0  0  0  0
    4.2381   -5.4841    0.6706 O   0  0  0  0  0
    6.1058   -1.1706   -3.1678 N   0  0  0  0  0
    6.1824    0.1083   -2.8251 N   0  0  0  0  0
    0.1633    2.6229   -3.2574 H   0  0  0  0  0
    1.4267    1.4020   -3.0612 H   0  0  0  0  0
    1.8516    3.1457   -3.2749 H   0  0  0  0  0
    1.0706    2.9450    1.0804 H   0  0  0  0  0
    2.9934    2.6882    2.6153 H   0  0  0  0  0
    5.2061    2.0411    1.7396 H   0  0  0  0  0
    3.5874    1.9036   -2.2514 H   0  0  0  0  0
    6.6382    1.4167   -0.0636 H   0  0  0  0  0
    6.2478    2.2452   -1.5780 H   0  0  0  0  0
    5.6285   -3.9338   -2.7444 H   0  0  0  0  0
    4.6126   -3.2089    1.4044 H   0  0  0  0  0
    5.0354   -0.7860    1.1195 H   0  0  0  0  0
    4.0954   -6.4525    0.6122 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 29  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 33  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 34  1  0  0  0
 20 21  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL202427

>  <PubChem CID>
9971057

>  <Formula>
C15H13N3O3

>  <Molecular Weight>
283.287000

>  <IUPAC Name>
1-[(3-methoxyphenyl)methyl]benzotriazole-5-carboxylic acid

>  <XlogP>
2.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC(=C1)CN2C3=C(C=C(C=C3)C(=O)O)N=N2

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CN2C3=C(C=C(C=C3)C(=O)O)N=N2

>  <InChI Std. ID>
InChI=1S/C15H13N3O3/c1-21-12-4-2-3-10(7-12)9-18-14-6-5-11(15(19)20)8-13(14)16-17-18/h2-8H,9H2,1H3,(H,19,20)

>  <InChI Key>
KGPUIRFHPDEBMF-UHFFFAOYSA-N

