
 CHEMBL3641713

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.4443    0.5360   -0.6482 C   0  0  0  0  0
    0.2417    1.1522    0.0792 C   0  0  0  0  0
   -0.9795    0.4520   -0.1996 O   0  0  0  0  0
   -0.8889   -0.9594    0.1051 C   0  0  0  0  0
    0.3272   -1.5687   -0.6498 C   0  0  0  0  0
    1.6092   -0.8968   -0.3442 N   0  0  0  0  0
   -0.9801   -1.2182    1.6062 C   0  0  0  0  0
   -0.3961   -2.3377    2.2101 C   0  0  0  0  0
   -0.5428   -2.5795    3.5824 C   0  0  0  0  0
   -1.2951   -1.7324    4.3981 C   0  0  0  0  0
   -1.8759   -0.6078    3.7972 C   0  0  0  0  0
   -1.7363   -0.3644    2.4246 C   0  0  0  0  0
   -1.4760   -1.9406    5.7826 N   0  0  0  0  0
   -0.9507   -2.8736    6.6143 C   0  0  0  0  0
    0.0828   -3.6880    6.3908 N   0  0  0  0  0
    0.2205   -4.3916    7.5288 N   0  0  0  0  0
   -0.7329   -4.0990    8.4601 C   0  0  0  0  0
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    1.2704   -5.3935    7.6410 C   0  0  0  0  0
    2.4765   -4.8504    8.3652 C   0  0  0  0  0
    2.6074   -5.0009    9.7538 C   0  0  0  0  0
    3.7162   -4.4774   10.4207 C   0  0  0  0  0
    4.7040   -3.7998    9.7087 C   0  0  0  0  0
    4.5822   -3.6388    8.3300 C   0  0  0  0  0
    3.4721   -4.1566    7.6613 C   0  0  0  0  0
    1.3196    0.6522   -1.7316 H   0  0  0  0  0
    2.3585    1.0703   -0.3695 H   0  0  0  0  0
    0.1039    2.1863   -0.2532 H   0  0  0  0  0
    0.4121    1.1805    1.1611 H   0  0  0  0  0
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    0.4289   -2.6407   -0.4557 H   0  0  0  0  0
    0.1523   -1.4752   -1.7297 H   0  0  0  0  0
    1.7791   -0.9893    0.6600 H   0  0  0  0  0
    0.1778   -3.0613    1.6384 H   0  0  0  0  0
   -0.0712   -3.4672    3.9939 H   0  0  0  0  0
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   -2.2255    0.5088    1.9956 H   0  0  0  0  0
   -2.1982   -1.3403    6.1601 H   0  0  0  0  0
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    1.5352   -5.7278    6.6307 H   0  0  0  0  0
    0.8497   -6.2586    8.1666 H   0  0  0  0  0
    1.8439   -5.5208   10.3280 H   0  0  0  0  0
    3.8077   -4.5938   11.4975 H   0  0  0  0  0
    5.5658   -3.3903   10.2291 H   0  0  0  0  0
    5.3475   -3.1021    7.7750 H   0  0  0  0  0
    3.3802   -4.0058    6.5866 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
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 12 37  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
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 21 22  1  0  0  0
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 25 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3641713

>  <PubChem CID>
68325475

>  <Formula>
C20H22N4O

>  <Molecular Weight>
334.423000

>  <IUPAC Name>
1-benzyl-N-[4-[(2S)-morpholin-2-yl]phenyl]pyrazol-3-amine

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NC3=NN(C=C3)CC4=CC=CC=C4

>  <Isomeric SMILES>
C1CO[C@H](CN1)C2=CC=C(C=C2)NC3=NN(C=C3)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H22N4O/c1-2-4-16(5-3-1)15-24-12-10-20(23-24)22-18-8-6-17(7-9-18)19-14-21-11-13-25-19/h1-10,12,19,21H,11,13-15H2,(H,22,23)/t19-/m1/s1

>  <InChI Key>
FECQBRYEGPGWBE-LJQANCHMSA-N

