
 CHEMBL561920

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.6567    3.3261   -1.1707 C   0  0  0  0  0
    1.9558    2.7852   -2.4179 C   0  0  0  0  0
    2.5343    1.5176   -2.5097 C   0  0  0  0  0
    2.8244    0.7679   -1.3552 C   0  0  0  0  0
    2.5310    1.3386   -0.1086 C   0  0  0  0  0
    1.9448    2.6030   -0.0167 C   0  0  0  0  0
    3.4364   -0.6098   -1.5320 C   0  0  0  0  0
    3.6527   -1.3741   -0.3040 N   0  0  0  0  0
    2.6666   -2.4060    0.0278 C   0  0  0  0  0
    1.5733   -1.8444    0.9123 C   0  0  0  0  0
    1.7663   -1.7464    2.2983 C   0  0  0  0  0
    0.7929   -1.1648    3.1121 C   0  0  0  0  0
   -0.3822   -0.6711    2.5489 C   0  0  0  0  0
   -0.5879   -0.7639    1.1733 C   0  0  0  0  0
    0.3826   -1.3503    0.3589 C   0  0  0  0  0
    4.8182   -1.2967    0.3924 C   0  0  0  0  0
    5.2651   -2.2206    1.2510 N   0  0  0  0  0
    6.4225   -1.7267    1.7082 N   0  0  0  0  0
    6.7352   -0.4927    1.2219 C   0  0  0  0  0
    5.7187   -0.2024    0.3349 C   0  0  0  0  0
    7.8851    0.2355    1.6374 C   0  0  0  0  0
    8.7388   -0.1337    2.4276 O   0  0  0  0  0
    7.9434    1.4507    1.0609 O   0  0  0  0  0
    1.1990    4.3085   -1.0964 H   0  0  0  0  0
    1.7354    3.3482   -3.3203 H   0  0  0  0  0
    2.7563    1.1117   -3.4947 H   0  0  0  0  0
    2.7402    0.7987    0.8113 H   0  0  0  0  0
    1.7102    3.0157    0.9604 H   0  0  0  0  0
    4.3838   -0.5024   -2.0777 H   0  0  0  0  0
    2.7774   -1.1761   -2.2036 H   0  0  0  0  0
    3.1180   -3.2765    0.5225 H   0  0  0  0  0
    2.2181   -2.8207   -0.8843 H   0  0  0  0  0
    2.6942   -2.1043    2.7415 H   0  0  0  0  0
    0.9598   -1.0847    4.1828 H   0  0  0  0  0
   -1.1334   -0.2049    3.1800 H   0  0  0  0  0
   -1.4960   -0.3641    0.7313 H   0  0  0  0  0
    0.2200   -1.3883   -0.7156 H   0  0  0  0  0
    6.9543   -2.2745    2.3781 H   0  0  0  0  0
    5.6250    0.7085   -0.2386 H   0  0  0  0  0
    8.7477    1.8545    1.4427 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 27  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 16  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 20 39  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL561920

>  <PubChem CID>
11992591

>  <Formula>
C18H17N3O2

>  <Molecular Weight>
307.353000

>  <IUPAC Name>
3-(dibenzylamino)-1H-pyrazole-5-carboxylic acid

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C3=NNC(=C3)C(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)CN(CC2=CC=CC=C2)C3=NNC(=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C18H17N3O2/c22-18(23)16-11-17(20-19-16)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-11H,12-13H2,(H,19,20)(H,22,23)

>  <InChI Key>
DHNNREFPFBFZQO-UHFFFAOYSA-N

