
 CHEMBL3984131

 54 58  0  0  0  0  0  0  0  0999 V2000
    7.2309    2.1338    0.3344 C   0  0  0  0  0
    6.1131    1.3189    0.9695 C   0  0  0  0  0
    4.7590    1.8887    0.6733 C   0  0  0  0  0
    4.5059    3.1693    0.4911 N   0  0  0  0  0
    3.1534    3.3577    0.2755 C   0  0  0  0  0
    2.3883    2.2087    0.2928 C   0  0  0  0  0
    3.3881    0.8506    0.5939 S   0  0  0  0  0
    2.5615    4.7066    0.0541 C   0  0  0  0  0
    1.2743    4.9373   -0.1280 N   0  0  0  0  0
    1.0893    6.2961   -0.2756 N   0  0  0  0  0
    2.2693    6.8693   -0.1841 C   0  0  0  0  0
    3.2159    5.9004    0.0106 N   0  0  0  0  0
    4.6055    6.2390    0.1738 C   0  0  0  0  0
    4.7081    7.5325    0.9773 C   0  0  0  0  0
    3.8456    8.6317    0.5046 N   0  0  0  0  0
    2.6341    8.3154   -0.2993 C   0  0  0  0  0
    2.8368    8.6736   -1.7767 C   0  0  0  0  0
    4.0414    9.9815    0.8315 C   0  0  0  0  0
    3.3416   10.8793    0.3637 O   0  0  0  0  0
    5.1367   10.3978    1.7494 C   0  0  0  0  0
    5.9168   11.5026    1.3917 C   0  0  0  0  0
    6.9369   11.9568    2.2395 C   0  0  0  0  0
    7.2000   11.3255    3.4675 C   0  0  0  0  0
    6.3776   10.2418    3.8258 C   0  0  0  0  0
    5.3456    9.7949    2.9901 C   0  0  0  0  0
    8.2813   11.7878    4.3647 C   0  0  0  0  0
    8.5008   13.1554    4.6085 C   0  0  0  0  0
    9.5129   13.5869    5.4732 C   0  0  0  0  0
   10.3263   12.6582    6.1162 C   0  0  0  0  0
   10.1327   11.2991    5.8896 C   0  0  0  0  0
    9.1244   10.8709    5.0204 C   0  0  0  0  0
    8.2030    1.6821    0.5560 H   0  0  0  0  0
    7.2426    3.1605    0.7166 H   0  0  0  0  0
    7.1161    2.1809   -0.7538 H   0  0  0  0  0
    6.2567    1.2952    2.0563 H   0  0  0  0  0
    6.1841    0.2865    0.6079 H   0  0  0  0  0
    1.3215    2.1104    0.1519 H   0  0  0  0  0
    5.1341    5.4452    0.7021 H   0  0  0  0  0
    5.0316    6.3531   -0.8283 H   0  0  0  0  0
    4.3923    7.3171    2.0049 H   0  0  0  0  0
    5.7492    7.8677    1.0025 H   0  0  0  0  0
    1.8045    8.9146    0.0959 H   0  0  0  0  0
    3.6733    8.1158   -2.2133 H   0  0  0  0  0
    3.0509    9.7382   -1.9104 H   0  0  0  0  0
    1.9403    8.4391   -2.3622 H   0  0  0  0  0
    5.7254   12.0248    0.4559 H   0  0  0  0  0
    7.5287   12.8143    1.9240 H   0  0  0  0  0
    6.5149    9.7493    4.7872 H   0  0  0  0  0
    4.6979    8.9990    3.3423 H   0  0  0  0  0
    7.8694   13.9065    4.1379 H   0  0  0  0  0
    9.6598   14.6498    5.6486 H   0  0  0  0  0
   11.1082   12.9928    6.7932 H   0  0  0  0  0
   10.7652   10.5692    6.3886 H   0  0  0  0  0
    9.0076    9.8020    4.8531 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
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 24 25  2  0  0  0
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 26 27  2  0  0  0
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 27 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3984131

>  <PubChem CID>
134156984

>  <Formula>
C24H23N5OS

>  <Molecular Weight>
429.542000

>  <IUPAC Name>
[(8S)-3-(2-ethyl-1,3-thiazol-4-yl)-8-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-phenylphenyl)methanone

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC(=CS1)C2=NN=C3N2CCN(C3C)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5

>  <Isomeric SMILES>
CCC1=NC(=CS1)C2=NN=C3N2CCN([C@H]3C)C(=O)C4=CC=C(C=C4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C24H23N5OS/c1-3-21-25-20(15-31-21)23-27-26-22-16(2)28(13-14-29(22)23)24(30)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,15-16H,3,13-14H2,1-2H3/t16-/m0/s1

>  <InChI Key>
BKHKRYBQDLJGGK-INIZCTEOSA-N

