
 CHEMBL201048

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.7435    0.2265   -0.0155 C   0  0  0  0  0
    2.2582    0.1004    0.0139 C   0  0  0  0  0
    2.9360    1.4703   -0.0159 C   0  0  0  0  0
    4.4586    1.3361    0.0038 C   0  0  0  0  0
    5.1377    2.7038   -0.0111 C   0  0  0  0  0
    6.5800    2.5888   -0.0102 N   0  0  0  0  0
    7.4278    2.5232   -1.0850 C   0  0  0  0  0
    8.6738    2.3782   -0.4874 C   0  0  0  0  0
    9.8208    2.2580   -1.2844 C   0  0  0  0  0
    9.6664    2.2903   -2.6792 C   0  0  0  0  0
    8.3968    2.4480   -3.2570 C   0  0  0  0  0
    7.2435    2.5646   -2.4703 C   0  0  0  0  0
   10.8304    2.1564   -3.5870 C   0  0  0  0  0
   10.8115    2.3045   -4.7946 O   0  0  0  0  0
   11.9567    1.8102   -2.9410 O   0  0  0  0  0
    8.5348    2.3761    0.8742 N   0  0  0  0  0
    7.2452    2.5063    1.1572 N   0  0  0  0  0
    0.2803   -0.7647    0.0115 H   0  0  0  0  0
    0.4100    0.7326   -0.9270 H   0  0  0  0  0
    0.3801    0.7951    0.8464 H   0  0  0  0  0
    2.5861   -0.4966   -0.8451 H   0  0  0  0  0
    2.5562   -0.4423    0.9187 H   0  0  0  0  0
    2.6073    2.0617    0.8474 H   0  0  0  0  0
    2.6271    2.0141   -0.9170 H   0  0  0  0  0
    4.7876    0.7486   -0.8626 H   0  0  0  0  0
    4.7691    0.7785    0.8964 H   0  0  0  0  0
    4.8525    3.2938    0.8676 H   0  0  0  0  0
    4.8486    3.2763   -0.8993 H   0  0  0  0  0
   10.7917    2.1421   -0.8154 H   0  0  0  0  0
    8.2977    2.4743   -4.3424 H   0  0  0  0  0
    6.2648    2.6777   -2.9233 H   0  0  0  0  0
   12.6260    1.7280   -3.6526 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 22  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  5 28  1  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL201048

>  <PubChem CID>
10014206

>  <Formula>
C12H15N3O2

>  <Molecular Weight>
233.271000

>  <IUPAC Name>
1-pentylbenzotriazole-5-carboxylic acid

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCN1C2=C(C=C(C=C2)C(=O)O)N=N1

>  <Isomeric SMILES>
CCCCCN1C2=C(C=C(C=C2)C(=O)O)N=N1

>  <InChI Std. ID>
InChI=1S/C12H15N3O2/c1-2-3-4-7-15-11-6-5-9(12(16)17)8-10(11)13-14-15/h5-6,8H,2-4,7H2,1H3,(H,16,17)

>  <InChI Key>
HDXXEFWQKDAIME-UHFFFAOYSA-N

