
 CHEMBL224322

 51 56  0  0  0  0  0  0  0  0999 V2000
    2.3092   -0.9798   -0.9312 C   0  0  0  0  0
    1.9080    0.2077   -0.1823 N   0  0  0  0  0
    1.1281   -0.0680    1.0266 C   0  0  0  0  0
    2.8763    1.2086    0.0294 C   0  0  0  0  0
    2.5427    2.5965    0.1209 C   0  0  0  0  0
    1.3245    3.3497    0.0051 C   0  0  0  0  0
    1.4822    4.6939    0.1766 C   0  0  0  0  0
    0.4006    5.6357    0.1194 C   0  0  0  0  0
    0.5561    6.8407    0.3066 O   0  0  0  0  0
   -0.8459    5.0457   -0.1580 N   0  0  0  0  0
   -0.9026    3.6692   -0.3221 C   0  0  0  0  0
    0.0624    2.8053   -0.2580 N   0  0  0  0  0
   -2.0763    5.9138   -0.2231 C   0  0  0  0  0
   -2.3268    6.6142    1.1469 C   0  0  0  0  0
   -3.5506    7.5452    1.0873 C   0  0  0  0  0
   -4.8014    6.7228    0.7523 C   0  0  0  0  0
   -4.6212    6.0392   -0.6094 C   0  0  0  0  0
   -3.3871    5.1226   -0.5546 C   0  0  0  0  0
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   -3.3302    8.6050   -0.0046 C   0  0  0  0  0
   -1.9339    6.9990   -1.3344 C   0  0  0  0  0
    3.0923    5.1210    0.4646 S   0  0  0  0  0
    3.5909    3.4897    0.3569 C   0  0  0  0  0
    4.8976    3.1943    0.5043 N   0  0  0  0  0
    5.1721    1.8866    0.3975 C   0  0  0  0  0
    4.2393    0.8907    0.1695 C   0  0  0  0  0
    1.4190   -1.5338   -1.2493 H   0  0  0  0  0
    2.9217   -1.6561   -0.3243 H   0  0  0  0  0
    2.8597   -0.7105   -1.8397 H   0  0  0  0  0
    0.3084   -0.7571    0.7950 H   0  0  0  0  0
    0.6764    0.8342    1.4502 H   0  0  0  0  0
    1.7531   -0.5344    1.7974 H   0  0  0  0  0
   -1.8948    3.2581   -0.5357 H   0  0  0  0  0
   -1.4638    7.2095    1.4610 H   0  0  0  0  0
   -2.4707    5.8567    1.9287 H   0  0  0  0  0
   -3.6842    8.0377    2.0572 H   0  0  0  0  0
   -4.9765    5.9705    1.5311 H   0  0  0  0  0
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   -3.5669    4.3506    0.2051 H   0  0  0  0  0
   -3.2869    4.6123   -1.5216 H   0  0  0  0  0
   -5.2909    7.7590   -1.7511 H   0  0  0  0  0
   -4.3090    6.6251   -2.6756 H   0  0  0  0  0
   -3.0168    8.6914   -2.1475 H   0  0  0  0  0
   -2.4434    9.2067    0.2296 H   0  0  0  0  0
   -4.1834    9.2941   -0.0327 H   0  0  0  0  0
   -1.7996    6.5133   -2.3100 H   0  0  0  0  0
   -1.0470    7.6218   -1.1849 H   0  0  0  0  0
    6.2234    1.6334    0.5119 H   0  0  0  0  0
    4.5852   -0.1355    0.1246 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  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 27  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
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 15 16  1  0  0  0
 15 21  1  0  0  0
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 16 38  1  0  0  0
 16 39  1  0  0  0
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 17 19  1  0  0  0
 17 40  1  0  0  0
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 19 20  1  0  0  0
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 19 44  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
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 21 46  1  0  0  0
 21 47  1  0  0  0
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 22 49  1  0  0  0
 23 24  1  0  0  0
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 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL224322

>  <PubChem CID>
11696595

>  <Formula>
C21H24N4OS

>  <Molecular Weight>
380.510000

>  <IUPAC Name>
3-(1-adamantyl)-9-(dimethylamino)pyrido[1,2]thieno[3,4-d]pyrimidin-4-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C1=C2C3=C(C(=O)N(C=N3)C45CC6CC(C4)CC(C6)C5)SC2=NC=C1

>  <Isomeric SMILES>
CN(C)C1=C2C3=C(C(=O)N(C=N3)C45CC6CC(C4)CC(C6)C5)SC2=NC=C1

>  <InChI Std. ID>
InChI=1S/C21H24N4OS/c1-24(2)15-3-4-22-19-16(15)17-18(27-19)20(26)25(11-23-17)21-8-12-5-13(9-21)7-14(6-12)10-21/h3-4,11-14H,5-10H2,1-2H3

>  <InChI Key>
AKQCXZGTHURUGU-UHFFFAOYSA-N

