
 CHEMBL1829483

 47 49  0  0  0  0  0  0  0  0999 V2000
    5.1280    0.4694    0.4913 C   0  0  0  0  0
    4.3982   -0.6556    1.2141 C   0  0  0  0  0
    3.9881   -0.2438    2.6243 C   0  0  0  0  0
    2.8017   -1.1380    2.8946 C   0  0  0  0  0
    2.0957   -1.1718    1.5527 C   0  0  0  0  0
    3.1392   -1.0214    0.5213 N   0  0  0  0  0
    3.3148   -2.2319   -0.2954 C   0  0  0  0  0
    2.1046   -2.5398   -1.1861 C   0  0  0  0  0
    2.3371   -3.8187   -1.9920 C   0  0  0  0  0
    1.1746   -4.1631   -2.7564 O   0  0  0  0  0
    0.9827   -3.4785   -3.9263 C   0  0  0  0  0
   -0.3225   -3.0696   -4.2373 C   0  0  0  0  0
   -0.5822   -2.3868   -5.4382 C   0  0  0  0  0
    0.4573   -2.1144   -6.3347 C   0  0  0  0  0
    1.7475   -2.5720   -6.0387 C   0  0  0  0  0
    2.0077   -3.2551   -4.8470 C   0  0  0  0  0
    0.2422   -1.3813   -7.6191 C   0  0  0  0  0
    1.0288   -1.6309   -8.6239 N   0  0  0  0  0
    0.8079   -0.9349   -9.7771 N   0  0  0  0  0
   -0.1688    0.0054   -9.9722 C   0  0  0  0  0
   -0.3316    0.6023  -11.0298 O   0  0  0  0  0
   -1.0323    0.2807   -8.8103 C   0  0  0  0  0
   -0.8489   -0.3749   -7.6614 C   0  0  0  0  0
   -1.4150   -3.3265   -3.3398 C   0  0  0  0  0
   -2.3284   -3.5000   -2.6477 N   0  0  0  0  0
    5.4068    0.1734   -0.5250 H   0  0  0  0  0
    6.0456    0.7353    1.0277 H   0  0  0  0  0
    4.5097    1.3717    0.4230 H   0  0  0  0  0
    5.0655   -1.5248    1.2956 H   0  0  0  0  0
    3.6823    0.8087    2.6665 H   0  0  0  0  0
    4.7904   -0.3982    3.3525 H   0  0  0  0  0
    3.1408   -2.1441    3.1695 H   0  0  0  0  0
    2.1630   -0.7553    3.6955 H   0  0  0  0  0
    1.4841   -2.0746    1.4645 H   0  0  0  0  0
    1.4199   -0.3120    1.4708 H   0  0  0  0  0
    3.5395   -3.0962    0.3432 H   0  0  0  0  0
    4.1802   -2.0888   -0.9560 H   0  0  0  0  0
    1.9119   -1.6985   -1.8627 H   0  0  0  0  0
    1.1893   -2.6673   -0.5974 H   0  0  0  0  0
    2.4979   -4.6524   -1.2981 H   0  0  0  0  0
    3.2440   -3.7559   -2.6007 H   0  0  0  0  0
   -1.6061   -2.0997   -5.6661 H   0  0  0  0  0
    2.5644   -2.4049   -6.7396 H   0  0  0  0  0
    3.0141   -3.6263   -4.6791 H   0  0  0  0  0
    1.4211   -1.1407  -10.5585 H   0  0  0  0  0
   -1.7925    1.0396   -8.9386 H   0  0  0  0  0
   -1.4502   -0.1561   -6.7912 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 14  2  0  0  0
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 20 22  1  0  0  0
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 23 47  1  0  0  0
 24 25  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1829483

>  <PubChem CID>
56670466

>  <Formula>
C19H22N4O2

>  <Molecular Weight>
338.411000

>  <IUPAC Name>
2-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]-5-(6-oxo-1H-pyridazin-3-yl)benzonitrile

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCN1CCCOC2=C(C=C(C=C2)C3=NNC(=O)C=C3)C#N

>  <Isomeric SMILES>
C[C@@H]1CCCN1CCCOC2=C(C=C(C=C2)C3=NNC(=O)C=C3)C#N

>  <InChI Std. ID>
InChI=1S/C19H22N4O2/c1-14-4-2-9-23(14)10-3-11-25-18-7-5-15(12-16(18)13-20)17-6-8-19(24)22-21-17/h5-8,12,14H,2-4,9-11H2,1H3,(H,22,24)/t14-/m1/s1

>  <InChI Key>
AFEMXVRMEKINAU-CQSZACIVSA-N

