
 CHEMBL80437

 46 48  0  0  0  0  0  0  0  0999 V2000
    3.0893   -1.1171    0.0582 C   0  0  0  0  0
    2.5672    0.0482   -0.7676 C   0  0  0  0  0
    3.1166    1.4152   -0.3219 C   0  0  0  0  0
    4.5892    1.5672   -0.3059 N   0  0  0  0  0
    5.1705    1.2887   -1.6402 C   0  0  0  0  0
    6.7098    1.2477   -1.7002 C   0  0  0  0  0
    7.1774    0.8667   -3.0876 C   0  0  0  0  0
    7.4018    1.8564   -4.0542 C   0  0  0  0  0
    7.7777    1.5052   -5.3515 C   0  0  0  0  0
    7.9296    0.1626   -5.6944 C   0  0  0  0  0
    7.7097   -0.8293   -4.7405 C   0  0  0  0  0
    7.3341   -0.4795   -3.4421 C   0  0  0  0  0
    5.0283    2.8830    0.2545 C   0  0  0  0  0
    4.5584    3.0876    1.7326 C   0  0  0  0  0
    5.2078    4.3240    2.3916 C   0  0  0  0  0
    5.1211    5.4683    1.4571 C   0  0  0  0  0
    4.9072    5.4018    0.1010 C   0  0  0  0  0
    4.6867    4.1291   -0.6347 C   0  0  0  0  0
    4.9092    6.7422   -0.3209 C   0  0  0  0  0
    5.1160    7.5897    0.6932 N   0  0  0  0  0
    5.2396    6.7879    1.7690 N   0  0  0  0  0
    2.6338   -2.0514   -0.2856 H   0  0  0  0  0
    2.8396   -0.9890    1.1163 H   0  0  0  0  0
    4.1746   -1.2220   -0.0310 H   0  0  0  0  0
    1.4740    0.0754   -0.6742 H   0  0  0  0  0
    2.7679   -0.1276   -1.8298 H   0  0  0  0  0
    2.7237    1.5720    0.6876 H   0  0  0  0  0
    2.6591    2.1773   -0.9628 H   0  0  0  0  0
    4.7839    1.9990   -2.3821 H   0  0  0  0  0
    4.8384    0.2987   -1.9706 H   0  0  0  0  0
    7.0992    0.5256   -0.9712 H   0  0  0  0  0
    7.1500    2.2174   -1.4420 H   0  0  0  0  0
    7.2789    2.9078   -3.8041 H   0  0  0  0  0
    7.9472    2.2783   -6.0958 H   0  0  0  0  0
    8.2172   -0.1107   -6.7062 H   0  0  0  0  0
    7.8249   -1.8762   -5.0087 H   0  0  0  0  0
    7.1559   -1.2651   -2.7107 H   0  0  0  0  0
    6.1227    2.8405    0.3364 H   0  0  0  0  0
    4.7954    2.2010    2.3332 H   0  0  0  0  0
    3.4703    3.2243    1.7647 H   0  0  0  0  0
    6.2605    4.1144    2.6134 H   0  0  0  0  0
    4.7037    4.5477    3.3380 H   0  0  0  0  0
    3.6383    4.1054   -0.9505 H   0  0  0  0  0
    5.3038    4.1224   -1.5404 H   0  0  0  0  0
    4.7630    7.1414   -1.3165 H   0  0  0  0  0
    5.3983    7.2167    2.6747 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
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4 13  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 34  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
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 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 19  1  0  0  0
 17 18  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  2  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 21 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL80437

>  <PubChem CID>
44316827

>  <Formula>
C18H25N3

>  <Molecular Weight>
283.419000

>  <IUPAC Name>
N-(2-phenylethyl)-N-propyl-4,5,6,7-tetrahydro-1H-indazol-5-amine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCN(CCC1=CC=CC=C1)C2CCC3=C(C2)C=NN3

>  <Isomeric SMILES>
CCCN(CCC1=CC=CC=C1)C2CCC3=C(C2)C=NN3

>  <InChI Std. ID>
InChI=1S/C18H25N3/c1-2-11-21(12-10-15-6-4-3-5-7-15)17-8-9-18-16(13-17)14-19-20-18/h3-7,14,17H,2,8-13H2,1H3,(H,19,20)

>  <InChI Key>
ANIKEXZTCGXTKJ-UHFFFAOYSA-N

