
 CHEMBL98929

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.7258   -0.8153   -3.0554 C   0  0  0  0  0
    3.2857   -0.5373   -1.6608 C   0  0  0  0  0
    4.5646   -1.3306   -1.4098 C   0  0  0  0  0
    3.4887    0.8906   -1.4329 N   0  0  0  0  0
    2.9236    1.5719   -0.2786 C   0  0  0  0  0
    3.3878    2.9637   -0.4612 C   0  0  0  0  0
    4.1843    3.0697   -1.5691 C   0  0  0  0  0
    4.2816    1.7375   -2.1988 C   0  0  0  0  0
    4.9337    1.4579   -3.1864 O   0  0  0  0  0
    4.8122    4.1605   -2.0097 N   0  0  0  0  0
    4.6085    5.2522   -1.2687 C   0  0  0  0  0
    3.8435    5.2457   -0.1509 N   0  0  0  0  0
    3.2449    4.1074    0.2583 C   0  0  0  0  0
    2.5889    4.1804    1.4896 N   0  0  0  0  0
    1.3939    3.5784    1.9202 C   0  0  0  0  0
    0.3294    3.2923    1.0589 C   0  0  0  0  0
   -0.8487    2.7181    1.5486 C   0  0  0  0  0
   -0.9796    2.4563    2.9104 C   0  0  0  0  0
    0.0521    2.7749    3.7878 C   0  0  0  0  0
    1.2284    3.3432    3.2925 C   0  0  0  0  0
   -2.4257    1.7465    3.5117 Cl  0  0  0  0  0
    5.1956    6.4465   -1.6868 N   0  0  0  0  0
    6.5786    6.2615   -2.1636 C   0  0  0  0  0
    7.1429    7.5908   -2.6901 C   0  0  0  0  0
    7.0265    8.6433   -1.7183 O   0  0  0  0  0
    5.6456    8.8436   -1.3786 C   0  0  0  0  0
    5.0357    7.5764   -0.7610 C   0  0  0  0  0
    1.8254   -0.2189   -3.2384 H   0  0  0  0  0
    2.4592   -1.8722   -3.1610 H   0  0  0  0  0
    3.4485   -0.5754   -3.8417 H   0  0  0  0  0
    2.5325   -0.8686   -0.9346 H   0  0  0  0  0
    5.3598   -1.0497   -2.1080 H   0  0  0  0  0
    4.3824   -2.4049   -1.5191 H   0  0  0  0  0
    4.9364   -1.1525   -0.3949 H   0  0  0  0  0
    1.8376    1.4743   -0.3321 H   0  0  0  0  0
    3.3221    1.1191    0.6338 H   0  0  0  0  0
    2.6481    5.1489    1.8017 H   0  0  0  0  0
    0.3965    3.5221   -0.0017 H   0  0  0  0  0
   -1.6613    2.4881    0.8643 H   0  0  0  0  0
   -0.0493    2.5864    4.8532 H   0  0  0  0  0
    2.0309    3.5882    3.9859 H   0  0  0  0  0
    6.6375    5.5248   -2.9732 H   0  0  0  0  0
    7.2044    5.9152   -1.3303 H   0  0  0  0  0
    8.2059    7.4741   -2.9248 H   0  0  0  0  0
    6.6306    7.8980   -3.6097 H   0  0  0  0  0
    5.5954    9.6686   -0.6613 H   0  0  0  0  0
    5.0967    9.1490   -2.2779 H   0  0  0  0  0
    5.5469    7.3582    0.1856 H   0  0  0  0  0
    3.9758    7.7706   -0.5564 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
  2 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6 13  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 22  1  0  0  0
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 13 14  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
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 17 18  2  0  0  0
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 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
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 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL98929

>  <PubChem CID>
44329517

>  <Formula>
C19H22ClN5O2

>  <Molecular Weight>
387.868000

>  <IUPAC Name>
4-(4-chloroanilino)-2-morpholin-4-yl-6-propan-2-yl-5H-pyrrolo[3,4-d]pyrimidin-7-one

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)N1CC2=C(C1=O)N=C(N=C2NC3=CC=C(C=C3)Cl)N4CCOCC4

>  <Isomeric SMILES>
CC(C)N1CC2=C(C1=O)N=C(N=C2NC3=CC=C(C=C3)Cl)N4CCOCC4

>  <InChI Std. ID>
InChI=1S/C19H22ClN5O2/c1-12(2)25-11-15-16(18(25)26)22-19(24-7-9-27-10-8-24)23-17(15)21-14-5-3-13(20)4-6-14/h3-6,12H,7-11H2,1-2H3,(H,21,22,23)

>  <InChI Key>
INHSVCXPVJAORL-UHFFFAOYSA-N

