
 CHEMBL2313495

 51 54  0  0  0  0  0  0  0  0999 V2000
    1.0702    0.2651    0.7308 C   0  0  0  0  0
    2.4925    0.5487    0.2176 C   0  0  0  0  0
    2.8917    1.9419    0.6812 C   0  0  0  0  0
    2.3454    3.1705    0.3307 C   0  0  0  0  0
    2.8950    4.3231    0.8943 C   0  0  0  0  0
    3.9740    4.2370    1.7873 C   0  0  0  0  0
    4.5169    2.9962    2.1370 C   0  0  0  0  0
    3.9584    1.8597    1.5809 C   0  0  0  0  0
    4.3138    0.5184    1.7761 N   0  0  0  0  0
    3.4998   -0.3409    1.0248 C   0  0  0  0  0
    3.5656   -1.5641    1.0200 O   0  0  0  0  0
    5.2923    0.0405    2.7247 C   0  0  0  0  0
    4.6723   -0.2524    4.0728 C   0  0  0  0  0
    4.6148    0.7297    5.0689 C   0  0  0  0  0
    3.9743    0.4734    6.2851 C   0  0  0  0  0
    3.3807   -0.7700    6.5347 C   0  0  0  0  0
    3.4498   -1.7572    5.5447 C   0  0  0  0  0
    4.0857   -1.4999    4.3260 C   0  0  0  0  0
    2.6852   -1.0051    7.7876 C   0  0  0  0  0
    2.5566   -2.2258    8.4188 C   0  0  0  0  0
    1.8429   -1.9947    9.5595 N   0  0  0  0  0
    1.4944   -0.7068    9.7226 N   0  0  0  0  0
    2.0049   -0.1076    8.6441 C   0  0  0  0  0
    1.4567   -2.9652   10.5541 C   0  0  0  0  0
    2.6207    0.3768   -1.2640 N   0  0  0  0  0
    3.9497    0.7264   -1.7812 C   0  0  0  0  0
    2.2712   -0.9700   -1.7279 C   0  0  0  0  0
    0.9701    0.5158    1.7954 H   0  0  0  0  0
    0.8012   -0.7935    0.6426 H   0  0  0  0  0
    0.3222    0.8550    0.1870 H   0  0  0  0  0
    1.5191    3.2321   -0.3698 H   0  0  0  0  0
    2.4872    5.2976    0.6349 H   0  0  0  0  0
    4.3936    5.1475    2.2103 H   0  0  0  0  0
    5.3560    2.9522    2.8197 H   0  0  0  0  0
    6.1144    0.7585    2.8189 H   0  0  0  0  0
    5.7392   -0.8807    2.3303 H   0  0  0  0  0
    5.0547    1.7096    4.9055 H   0  0  0  0  0
    3.9473    1.2612    7.0334 H   0  0  0  0  0
    2.9854   -2.7296    5.6924 H   0  0  0  0  0
    4.0990   -2.2768    3.5624 H   0  0  0  0  0
    2.9123   -3.2143    8.1652 H   0  0  0  0  0
    1.8551    0.9571    8.5224 H   0  0  0  0  0
    1.8241   -3.9522   10.2625 H   0  0  0  0  0
    0.3657   -2.9770   10.6184 H   0  0  0  0  0
    1.8956   -2.6710   11.5108 H   0  0  0  0  0
    4.1900    1.7786   -1.6035 H   0  0  0  0  0
    3.9790    0.6020   -2.8700 H   0  0  0  0  0
    4.7449    0.1072   -1.3530 H   0  0  0  0  0
    1.2590   -1.2576   -1.4344 H   0  0  0  0  0
    2.9711   -1.7366   -1.3807 H   0  0  0  0  0
    2.2753   -1.0002   -2.8248 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 10  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
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 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
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 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
 24 44  1  0  0  0
 24 45  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 26 46  1  0  0  0
 26 47  1  0  0  0
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 27 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2313495

>  <PubChem CID>
71540145

>  <Formula>
C22H24N4O

>  <Molecular Weight>
360.461000

>  <IUPAC Name>
3-(dimethylamino)-3-methyl-1-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]indol-2-one

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(C2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)C4=CN(N=C4)C)N(C)C

>  <Isomeric SMILES>
CC1(C2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)C4=CN(N=C4)C)N(C)C

>  <InChI Std. ID>
InChI=1S/C22H24N4O/c1-22(24(2)3)19-7-5-6-8-20(19)26(21(22)27)14-16-9-11-17(12-10-16)18-13-23-25(4)15-18/h5-13,15H,14H2,1-4H3

>  <InChI Key>
ANNXYPIRHNJRME-UHFFFAOYSA-N

