
 CHEMBL3093310

 45 48  0  0  0  0  0  0  0  0999 V2000
    1.4732    0.1093    0.1384 C   0  0  0  0  0
    2.9086   -0.0980    0.0713 N   0  0  0  0  0
    3.7537    0.9806   -0.0302 C   0  0  0  0  0
    5.1035    0.8287   -0.1127 C   0  0  0  0  0
    5.7487   -0.4343   -0.0722 C   0  0  0  0  0
    6.9689   -0.5601   -0.1157 O   0  0  0  0  0
    4.8493   -1.4979    0.0497 N   0  0  0  0  0
    3.4465   -1.3857    0.1152 C   0  0  0  0  0
    2.7262   -2.3823    0.2223 O   0  0  0  0  0
    5.4124   -2.8340    0.0981 C   0  0  0  0  0
    5.5511   -3.3973   -1.2565 C   0  0  0  0  0
    5.6626   -3.8583   -2.3576 C   0  0  0  0  0
    5.5843    2.0984   -0.2161 N   0  0  0  0  0
    6.9597    2.5302   -0.3360 C   0  0  0  0  0
    7.0379    3.9697   -0.8279 C   0  0  0  0  0
    6.0720    4.8371   -0.0248 C   0  0  0  0  0
    4.7124    4.3049   -0.1160 N   0  0  0  0  0
    4.5138    2.9617   -0.1201 C   0  0  0  0  0
    3.3833    2.2903   -0.0355 N   0  0  0  0  0
    3.6183    5.1615    0.3522 C   0  0  0  0  0
    3.7222    5.4706    1.8340 C   0  0  0  0  0
    3.9708    6.7789    2.2758 C   0  0  0  0  0
    4.0761    7.0596    3.6401 C   0  0  0  0  0
    3.9376    6.0375    4.5774 C   0  0  0  0  0
    3.6853    4.7352    4.1533 C   0  0  0  0  0
    3.5719    4.4548    2.7909 C   0  0  0  0  0
    0.9260   -0.8357    0.1872 H   0  0  0  0  0
    1.1483    0.6541   -0.7539 H   0  0  0  0  0
    1.2389    0.6966    1.0319 H   0  0  0  0  0
    4.7802   -3.4884    0.7086 H   0  0  0  0  0
    6.3932   -2.8067    0.5865 H   0  0  0  0  0
    5.7581   -4.2690   -3.3375 H   0  0  0  0  0
    7.4125    2.4284    0.6565 H   0  0  0  0  0
    7.4740    1.8643   -1.0355 H   0  0  0  0  0
    8.0620    4.3470   -0.7367 H   0  0  0  0  0
    6.7673    4.0100   -1.8910 H   0  0  0  0  0
    6.3957    4.8769    1.0227 H   0  0  0  0  0
    6.0991    5.8599   -0.4186 H   0  0  0  0  0
    2.6326    4.7243    0.1451 H   0  0  0  0  0
    3.6426    6.0967   -0.2219 H   0  0  0  0  0
    4.0826    7.5898    1.5599 H   0  0  0  0  0
    4.2652    8.0770    3.9725 H   0  0  0  0  0
    4.0220    6.2561    5.6386 H   0  0  0  0  0
    3.5743    3.9357    4.8810 H   0  0  0  0  0
    3.3682    3.4339    2.4736 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  3  0  0  0
 12 32  1  0  0  0
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 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3093310

>  <PubChem CID>
72697652

>  <Formula>
C19H19N5O2

>  <Molecular Weight>
349.394000

>  <IUPAC Name>
9-benzyl-1-methyl-3-prop-2-ynyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)CC#C)N3CCCN(C3=N2)CC4=CC=CC=C4

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)CC#C)N3CCCN(C3=N2)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C19H19N5O2/c1-3-10-24-17(25)15-16(21(2)19(24)26)20-18-22(11-7-12-23(15)18)13-14-8-5-4-6-9-14/h1,4-6,8-9H,7,10-13H2,2H3

>  <InChI Key>
AXFIBHMJKBPZTM-UHFFFAOYSA-N

