
 CHEMBL483993

 61 63  0  0  0  0  0  0  0  0999 V2000
    4.8427   -1.9436   -1.8781 C   0  0  0  0  0
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    4.0140   -4.2405    0.2123 N   0  0  0  0  0
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    0.7602   -9.7386   -1.9855 O   0  0  0  0  0
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    3.1187    2.3607    1.6741 C   0  0  0  0  0
    5.3324    2.6032   -0.3900 O   0  0  0  0  0
    5.8418    3.3115    0.7324 C   0  0  0  0  0
    5.3914   -1.5054   -2.7195 H   0  0  0  0  0
    3.9909   -2.4760   -2.3119 H   0  0  0  0  0
    5.5119   -2.6516   -1.3804 H   0  0  0  0  0
    5.8562    0.5256   -1.6702 H   0  0  0  0  0
    2.2340   -0.1470    1.6142 H   0  0  0  0  0
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   -4.8858   -4.5195    0.5154 H   0  0  0  0  0
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    1.0824   -7.1453   -2.3235 H   0  0  0  0  0
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    2.9184    3.2535    1.0730 H   0  0  0  0  0
    3.8197    2.5970    2.4795 H   0  0  0  0  0
    6.7455    3.8390    0.4112 H   0  0  0  0  0
    6.1139    2.6541    1.5647 H   0  0  0  0  0
    5.1232    4.0718    1.0517 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
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  2  7  1  0  0  0
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  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
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  9 14  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL483993

>  <PubChem CID>
42618195

>  <Formula>
C22H31N5O3

>  <Molecular Weight>
413.522000

>  <IUPAC Name>
8-(4-methoxy-2,5-dimethylphenyl)-N,N-bis(2-methoxyethyl)-2,7-dimethylpyrazolo[1,5-a][1,3,5]triazin-4-amine

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=C(C=C1C2=C3N=C(N=C(N3N=C2C)N(CCOC)CCOC)C)C)OC

>  <Isomeric SMILES>
CC1=CC(=C(C=C1C2=C3N=C(N=C(N3N=C2C)N(CCOC)CCOC)C)C)OC

>  <InChI Std. ID>
InChI=1S/C22H31N5O3/c1-14-13-19(30-7)15(2)12-18(14)20-16(3)25-27-21(20)23-17(4)24-22(27)26(8-10-28-5)9-11-29-6/h12-13H,8-11H2,1-7H3

>  <InChI Key>
RPKIJOOZVCXURK-UHFFFAOYSA-N

