
 MLS002162744

 51 54  0  0  0  0  0  0  0  0999 V2000
    2.2201   -1.1841    0.9238 C   0  0  0  0  0
    2.6310   -0.8875   -0.5175 C   0  0  0  0  0
    1.5592   -1.3583   -1.5026 C   0  0  0  0  0
    2.9644    0.5234   -0.6774 N   0  0  0  0  0
    4.2151    1.0723   -0.5396 C   0  0  0  0  0
    4.0571    2.4356   -0.7247 C   0  0  0  0  0
    2.6753    2.5974   -0.9634 C   0  0  0  0  0
    2.0013    1.4419   -0.9300 N   0  0  0  0  0
    5.2061    3.2295   -0.6346 C   0  0  0  0  0
    6.4134    2.5894   -0.3212 C   0  0  0  0  0
    6.4527    1.2031   -0.1342 C   0  0  0  0  0
    5.3574    0.4167   -0.2630 N   0  0  0  0  0
    7.7633    0.5355    0.2272 C   0  0  0  0  0
    8.3040    0.6640    1.6341 C   0  0  0  0  0
    7.7816   -0.6573    1.1568 C   0  0  0  0  0
    5.1115    4.6965   -0.8008 C   0  0  0  0  0
    4.0879    5.2852   -0.4772 O   0  0  0  0  0
    6.2182    5.3183   -1.3391 N   0  0  0  0  0
    6.2259    6.7408   -1.6021 C   0  0  0  0  0
    5.8504    7.0417   -3.0292 C   0  0  0  0  0
    4.5092    7.2365   -3.3802 C   0  0  0  0  0
    4.1581    7.5205   -4.7020 C   0  0  0  0  0
    5.1341    7.6050   -5.6965 C   0  0  0  0  0
    6.4706    7.3942   -5.3572 C   0  0  0  0  0
    6.8261    7.1113   -4.0325 C   0  0  0  0  0
    4.6554    7.8938   -6.9446 O   0  0  0  0  0
    5.6119    8.0159   -7.9891 C   0  0  0  0  0
    3.0107   -0.8934    1.6247 H   0  0  0  0  0
    2.0274   -2.2533    1.0610 H   0  0  0  0  0
    1.3134   -0.6358    1.2024 H   0  0  0  0  0
    3.5474   -1.4485   -0.7399 H   0  0  0  0  0
    0.5930   -0.8789   -1.3098 H   0  0  0  0  0
    1.4149   -2.4413   -1.4256 H   0  0  0  0  0
    1.8475   -1.1288   -2.5342 H   0  0  0  0  0
    2.1333    3.5163   -1.1526 H   0  0  0  0  0
    7.3236    3.1639   -0.1800 H   0  0  0  0  0
    8.4977    0.5096   -0.5744 H   0  0  0  0  0
    7.7163    1.1917    2.3776 H   0  0  0  0  0
    9.3752    0.7682    1.7611 H   0  0  0  0  0
    8.4941   -1.4470    0.9489 H   0  0  0  0  0
    6.8412   -1.0115    1.5654 H   0  0  0  0  0
    6.9262    4.7623   -1.7963 H   0  0  0  0  0
    7.2393    7.1034   -1.3962 H   0  0  0  0  0
    5.5536    7.2620   -0.9109 H   0  0  0  0  0
    3.7289    7.1686   -2.6233 H   0  0  0  0  0
    3.1127    7.6771   -4.9573 H   0  0  0  0  0
    7.2614    7.4442   -6.0979 H   0  0  0  0  0
    7.8745    6.9538   -3.7902 H   0  0  0  0  0
    5.0722    8.2555   -8.9104 H   0  0  0  0  0
    6.1426    7.0719   -8.1504 H   0  0  0  0  0
    6.3116    8.8346   -7.7907 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 12  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 27 51  1  0  0  0
M  END

>  <Chemical Name>
MLS002162744

>  <PubChem CID>
9357701

>  <Formula>
C21H24N4O2

>  <Molecular Weight>
364.449000

>  <IUPAC Name>
6-cyclopropyl-N-[(4-methoxyphenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)N1C2=C(C=N1)C(=CC(=N2)C3CC3)C(=O)NCC4=CC=C(C=C4)OC

>  <Isomeric SMILES>
CC(C)N1C2=C(C=N1)C(=CC(=N2)C3CC3)C(=O)NCC4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C21H24N4O2/c1-13(2)25-20-18(12-23-25)17(10-19(24-20)15-6-7-15)21(26)22-11-14-4-8-16(27-3)9-5-14/h4-5,8-10,12-13,15H,6-7,11H2,1-3H3,(H,22,26)

>  <InChI Key>
KKSWMHOVTCOBIY-UHFFFAOYSA-N

