
 CHEMBL605307

 55 57  0  0  0  0  0  0  0  0999 V2000
    1.1753    4.3633   -2.4215 C   0  0  0  0  0
    1.4833    4.7353   -0.9556 C   0  0  0  0  0
    1.9924    6.1930   -0.8980 C   0  0  0  0  0
    0.1481    4.6902   -0.1791 C   0  0  0  0  0
    2.5599    3.7890   -0.3955 C   0  0  0  0  0
    2.3416    2.9576    0.7130 C   0  0  0  0  0
    3.3621    2.1510    1.2258 C   0  0  0  0  0
    4.6250    2.1497    0.6361 C   0  0  0  0  0
    4.8704    2.9258   -0.4992 C   0  0  0  0  0
    3.8394    3.7475   -0.9884 C   0  0  0  0  0
    6.1849    2.9786   -1.1465 C   0  0  0  0  0
    6.7338    4.1043   -1.5726 N   0  0  0  0  0
    7.9991    3.7398   -1.9405 C   0  0  0  0  0
    8.2914    2.4551   -1.7240 N   0  0  0  0  0
    7.0820    1.9336   -1.3776 N   0  0  0  0  0
    6.9147    0.5198   -1.3499 C   0  0  0  0  0
    8.0600   -0.2940   -1.2563 C   0  0  0  0  0
    7.9407   -1.6843   -1.2262 C   0  0  0  0  0
    6.6730   -2.2637   -1.2881 C   0  0  0  0  0
    5.5356   -1.4677   -1.4186 C   0  0  0  0  0
    5.6535   -0.0773   -1.4602 C   0  0  0  0  0
    8.9773   -2.5708   -1.1158 O   0  0  0  0  0
   10.2704   -2.0683   -1.4358 C   0  0  0  0  0
    8.9722    4.7268   -2.5190 C   0  0  0  0  0
    8.9248    4.7563   -4.0017 N   0  0  0  0  0
    7.6268    5.2303   -4.4900 C   0  0  0  0  0
    9.9909    5.6200   -4.5085 C   0  0  0  0  0
    0.8318    3.3252   -2.5011 H   0  0  0  0  0
    2.0525    4.4698   -3.0692 H   0  0  0  0  0
    0.3909    5.0074   -2.8359 H   0  0  0  0  0
    2.8768    6.3494   -1.5252 H   0  0  0  0  0
    2.2614    6.4767    0.1265 H   0  0  0  0  0
    1.2255    6.8941   -1.2476 H   0  0  0  0  0
   -0.3027    3.6916   -0.2091 H   0  0  0  0  0
   -0.5823    5.3863   -0.6086 H   0  0  0  0  0
    0.2830    4.9730    0.8714 H   0  0  0  0  0
    1.3799    2.9280    1.2188 H   0  0  0  0  0
    3.1721    1.5324    2.0998 H   0  0  0  0  0
    5.4080    1.5396    1.0803 H   0  0  0  0  0
    4.0570    4.3821   -1.8476 H   0  0  0  0  0
    9.0375    0.1740   -1.1809 H   0  0  0  0  0
    6.5750   -3.3463   -1.2574 H   0  0  0  0  0
    4.5572   -1.9339   -1.5028 H   0  0  0  0  0
    4.7481    0.5019   -1.6169 H   0  0  0  0  0
   10.9654   -2.9132   -1.4347 H   0  0  0  0  0
   10.6155   -1.3555   -0.6806 H   0  0  0  0  0
   10.2861   -1.6240   -2.4368 H   0  0  0  0  0
    9.9791    4.4351   -2.1922 H   0  0  0  0  0
    8.7745    5.7220   -2.1003 H   0  0  0  0  0
    6.8266    4.5234   -4.2470 H   0  0  0  0  0
    7.6328    5.3055   -5.5837 H   0  0  0  0  0
    7.3632    6.2128   -4.0820 H   0  0  0  0  0
   10.9721    5.2512   -4.1897 H   0  0  0  0  0
    9.8827    6.6558   -4.1666 H   0  0  0  0  0
    9.9994    5.6184   -5.6044 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 40  1  0  0  0
 11 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 44  1  0  0  0
 22 23  1  0  0  0
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 27 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL605307

>  <PubChem CID>
46226492

>  <Formula>
C22H28N4O

>  <Molecular Weight>
364.493000

>  <IUPAC Name>
1-[5-(3-tert-butylphenyl)-1-(3-methoxyphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylmethanamine

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C1=CC=CC(=C1)C2=NC(=NN2C3=CC(=CC=C3)OC)CN(C)C

>  <Isomeric SMILES>
CC(C)(C)C1=CC=CC(=C1)C2=NC(=NN2C3=CC(=CC=C3)OC)CN(C)C

>  <InChI Std. ID>
InChI=1S/C22H28N4O/c1-22(2,3)17-10-7-9-16(13-17)21-23-20(15-25(4)5)24-26(21)18-11-8-12-19(14-18)27-6/h7-14H,15H2,1-6H3

>  <InChI Key>
CFDMEKQECKVSMF-UHFFFAOYSA-N

