
 CHEMBL3646994

 67 71  0  0  0  0  0  0  0  0999 V2000
    4.6704    0.8456   -1.2949 C   0  0  0  0  0
    3.7954    0.2866   -0.2029 C   0  0  0  0  0
    2.7653    1.0432    0.4017 C   0  0  0  0  0
    2.0605    0.4501    1.4693 C   0  0  0  0  0
    2.3403   -0.8471    1.9358 C   0  0  0  0  0
    3.3327   -1.5853    1.2899 C   0  0  0  0  0
    4.0460   -1.0279    0.2304 C   0  0  0  0  0
    1.6155   -1.4371    3.1327 C   0  0  0  0  0
    1.9261   -0.6485    4.4088 C   0  0  0  0  0
    0.1055   -1.5288    2.9030 C   0  0  0  0  0
    2.4860    2.3568   -0.0373 N   0  0  0  0  0
    1.9176    3.2800    0.9584 C   0  0  0  0  0
    2.0739    4.7125    0.4695 C   0  0  0  0  0
    1.6458    4.8849   -0.9618 C   0  0  0  0  0
    1.6120    3.8014   -1.8401 C   0  0  0  0  0
    1.7407    2.3868   -1.3117 C   0  0  0  0  0
    1.3973    4.0847   -3.1985 C   0  0  0  0  0
    1.2893    5.4265   -3.6026 C   0  0  0  0  0
    1.2673    6.4519   -2.6583 C   0  0  0  0  0
    1.4286    6.1659   -1.3489 N   0  0  0  0  0
    1.0693    7.8880   -2.9972 C   0  0  0  0  0
    1.7300    8.9823   -2.3345 C   0  0  0  0  0
    1.4383   10.3130   -2.7070 C   0  0  0  0  0
    0.5596   10.6289   -3.7397 C   0  0  0  0  0
   -0.0654    9.5638   -4.3759 C   0  0  0  0  0
    0.1394    8.2308   -4.0280 C   0  0  0  0  0
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   -0.9733    9.5560   -5.4020 N   0  0  0  0  0
    2.7327    8.7613   -1.1937 C   0  0  0  0  0
    3.9344    9.7204   -1.2145 C   0  0  0  0  0
    2.0292    8.8585    0.1658 C   0  0  0  0  0
    1.3297    2.9992   -4.2364 C   0  0  0  0  0
    4.1619    0.7981   -2.2614 H   0  0  0  0  0
    5.6008    0.2736   -1.3855 H   0  0  0  0  0
    4.9572    1.8791   -1.0771 H   0  0  0  0  0
    1.2701    1.0053    1.9654 H   0  0  0  0  0
    3.5749   -2.5939    1.6164 H   0  0  0  0  0
    4.8281   -1.6191   -0.2416 H   0  0  0  0  0
    1.9785   -2.4614    3.2906 H   0  0  0  0  0
    1.5503    0.3794    4.3569 H   0  0  0  0  0
    3.0065   -0.5989    4.5857 H   0  0  0  0  0
    1.4660   -1.1270    5.2801 H   0  0  0  0  0
   -0.3548   -0.5413    2.7917 H   0  0  0  0  0
   -0.3814   -2.0272    3.7483 H   0  0  0  0  0
   -0.1178   -2.1059    1.9989 H   0  0  0  0  0
    2.4365    3.1896    1.9213 H   0  0  0  0  0
    0.8536    3.0628    1.1223 H   0  0  0  0  0
    3.1297    5.0058    0.5340 H   0  0  0  0  0
    1.5042    5.3888    1.1167 H   0  0  0  0  0
    0.7300    1.9818   -1.1654 H   0  0  0  0  0
    2.2389    1.7702   -2.0629 H   0  0  0  0  0
    1.2168    5.6559   -4.6619 H   0  0  0  0  0
    1.9021   11.1451   -2.1809 H   0  0  0  0  0
    0.3644   11.6610   -4.0124 H   0  0  0  0  0
   -0.9705    6.4784   -4.9280 H   0  0  0  0  0
   -1.3412   10.3548   -5.9054 H   0  0  0  0  0
    3.1821    7.7694   -1.3006 H   0  0  0  0  0
    3.6561   10.7435   -0.9401 H   0  0  0  0  0
    4.4035    9.7462   -2.2037 H   0  0  0  0  0
    4.6906    9.3932   -0.4919 H   0  0  0  0  0
    1.6622    9.8738    0.3547 H   0  0  0  0  0
    2.7182    8.5949    0.9755 H   0  0  0  0  0
    1.1663    8.1887    0.2322 H   0  0  0  0  0
    0.9592    3.3834   -5.1930 H   0  0  0  0  0
    0.6384    2.2101   -3.9223 H   0  0  0  0  0
    2.3227    2.5708   -4.4024 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8 10  1  0  0  0
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  9 43  1  0  0  0
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 33 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3646994

>  <PubChem CID>
71240608

>  <Formula>
C29H34N4

>  <Molecular Weight>
438.619000

>  <IUPAC Name>
4-methyl-6-(2-methyl-5-propan-2-ylphenyl)-2-(5-propan-2-yl-1H-indazol-4-yl)-7,8-dihydro-5H-1,6-naphthyridine

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=C(C=C1)C(C)C)N2CCC3=C(C2)C(=CC(=N3)C4=C(C=CC5=C4C=NN5)C(C)C)C

>  <Isomeric SMILES>
CC1=C(C=C(C=C1)C(C)C)N2CCC3=C(C2)C(=CC(=N3)C4=C(C=CC5=C4C=NN5)C(C)C)C

>  <InChI Std. ID>
InChI=1S/C29H34N4/c1-17(2)21-8-7-19(5)28(14-21)33-12-11-25-24(16-33)20(6)13-27(31-25)29-22(18(3)4)9-10-26-23(29)15-30-32-26/h7-10,13-15,17-18H,11-12,16H2,1-6H3,(H,30,32)

>  <InChI Key>
AHVSJFJUIINJCC-UHFFFAOYSA-N

