
 CHEMBL202206

 29 30  0  0  0  0  0  0  0  0999 V2000
    3.3737    1.3325    2.6586 C   0  0  0  0  0
    2.8283    1.7998    1.3149 C   0  0  0  0  0
    3.2860    0.9148    0.1401 C   0  0  0  0  0
    2.5824    1.3241   -1.1561 C   0  0  0  0  0
    4.7309    0.9194   -0.0386 N   0  0  0  0  0
    5.5910   -0.1502   -0.0393 C   0  0  0  0  0
    6.8304    0.4479   -0.2394 C   0  0  0  0  0
    7.9859   -0.3417   -0.2973 C   0  0  0  0  0
    7.8525   -1.7316   -0.1608 C   0  0  0  0  0
    6.5909   -2.3130    0.0411 C   0  0  0  0  0
    5.4288   -1.5317    0.1089 C   0  0  0  0  0
    9.0860   -2.5518   -0.2412 C   0  0  0  0  0
   10.2229   -2.1260   -0.3128 O   0  0  0  0  0
    8.8331   -3.8727   -0.2550 O   0  0  0  0  0
    6.6763    1.8019   -0.3540 N   0  0  0  0  0
    5.3857    2.0813   -0.2374 N   0  0  0  0  0
    2.9785    1.9611    3.4627 H   0  0  0  0  0
    4.4654    1.3952    2.6932 H   0  0  0  0  0
    3.0802    0.2980    2.8618 H   0  0  0  0  0
    3.1255    2.8430    1.1515 H   0  0  0  0  0
    1.7324    1.7896    1.3672 H   0  0  0  0  0
    2.9962   -0.1195    0.3603 H   0  0  0  0  0
    2.8090    2.3609   -1.4278 H   0  0  0  0  0
    1.4960    1.2321   -1.0531 H   0  0  0  0  0
    2.8963    0.6858   -1.9895 H   0  0  0  0  0
    8.9545    0.1235   -0.4525 H   0  0  0  0  0
    6.4976   -3.3926    0.1502 H   0  0  0  0  0
    4.4580   -1.9898    0.2655 H   0  0  0  0  0
    9.7221   -4.2786   -0.3354 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7 15  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 27  1  0  0  0
 11 28  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL202206

>  <PubChem CID>
10013684

>  <Formula>
C11H13N3O2

>  <Molecular Weight>
219.244000

>  <IUPAC Name>
1-butan-2-ylbenzotriazole-5-carboxylic acid

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C)N1C2=C(C=C(C=C2)C(=O)O)N=N1

>  <Isomeric SMILES>
CCC(C)N1C2=C(C=C(C=C2)C(=O)O)N=N1

>  <InChI Std. ID>
InChI=1S/C11H13N3O2/c1-3-7(2)14-10-5-4-8(11(15)16)6-9(10)12-13-14/h4-7H,3H2,1-2H3,(H,15,16)

>  <InChI Key>
BSUDIZPMECTOIS-UHFFFAOYSA-N

