
 CHEMBL1823410

 53 56  0  0  0  0  0  0  0  0999 V2000
    9.5514   -6.0886    8.8083 C   0  0  0  0  0
   10.1858   -6.1349    7.5048 N   0  0  0  0  0
   11.5693   -6.1094    7.4061 C   0  0  0  0  0
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    9.8505   -6.2408    5.2349 C   0  0  0  0  0
    9.3307   -6.2073    6.4261 N   0  0  0  0  0
    8.9493   -6.3605    4.0461 C   0  0  0  0  0
    7.6235   -5.9119    4.1456 C   0  0  0  0  0
    6.7480   -6.0360    3.0579 C   0  0  0  0  0
    7.1879   -6.6223    1.8684 C   0  0  0  0  0
    8.5167   -7.0345    1.7501 C   0  0  0  0  0
    9.3847   -6.9315    2.8404 C   0  0  0  0  0
    6.2502   -6.7290    0.7244 C   0  0  0  0  0
    5.6182   -5.7247    0.4056 O   0  0  0  0  0
    6.1167   -7.9454    0.0724 N   0  0  0  0  0
    6.6061   -9.2481    0.5131 C   0  0  0  0  0
    6.1091  -10.2328   -0.5359 C   0  0  0  0  0
    4.8297   -9.5818   -1.0381 C   0  0  0  0  0
    5.1704   -8.0866   -1.0441 C   0  0  0  0  0
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    4.9835   -7.7919   -3.5674 N   0  0  0  0  0
    3.7722   -6.9683   -3.5617 C   0  0  0  0  0
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    4.6232   -7.0626   -5.8008 C   0  0  0  0  0
    5.7067   -7.4174   -4.7888 C   0  0  0  0  0
   10.2850   -6.1459    9.6185 H   0  0  0  0  0
    8.8564   -6.9284    8.8962 H   0  0  0  0  0
    9.0013   -5.1463    8.8938 H   0  0  0  0  0
   13.1913   -6.0430    5.9449 H   0  0  0  0  0
   11.7040   -6.1021    3.9734 H   0  0  0  0  0
    7.2652   -5.4576    5.0659 H   0  0  0  0  0
    5.7242   -5.6712    3.1431 H   0  0  0  0  0
    8.8878   -7.4315    0.8085 H   0  0  0  0  0
   10.3936   -7.3204    2.7233 H   0  0  0  0  0
    6.1866   -9.4588    1.5020 H   0  0  0  0  0
    7.6953   -9.2682    0.5721 H   0  0  0  0  0
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    3.9866   -5.9269   -3.2903 H   0  0  0  0  0
    3.0037   -7.3612   -2.8894 H   0  0  0  0  0
    2.7744   -7.9823   -5.1872 H   0  0  0  0  0
    2.6757   -6.2162   -5.2932 H   0  0  0  0  0
    4.5730   -7.7875   -6.6201 H   0  0  0  0  0
    4.8192   -6.0755   -6.2348 H   0  0  0  0  0
    6.3291   -8.2449   -5.1449 H   0  0  0  0  0
    6.3546   -6.5454   -4.6340 H   0  0  0  0  0
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  1 30  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
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  3  4  2  0  0  0
  5  6  2  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1823410

>  <PubChem CID>
44539764

>  <Formula>
C21H26N4O2

>  <Molecular Weight>
366.465000

>  <IUPAC Name>
2-methyl-6-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]phenyl]pyridazin-3-one

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1C(=O)C=CC(=N1)C2=CC=C(C=C2)C(=O)N3CCCC3CN4CCCC4

>  <Isomeric SMILES>
CN1C(=O)C=CC(=N1)C2=CC=C(C=C2)C(=O)N3CCC[C@H]3CN4CCCC4

>  <InChI Std. ID>
InChI=1S/C21H26N4O2/c1-23-20(26)11-10-19(22-23)16-6-8-17(9-7-16)21(27)25-14-4-5-18(25)15-24-12-2-3-13-24/h6-11,18H,2-5,12-15H2,1H3/t18-/m0/s1

>  <InChI Key>
BDAYYWQLRAMGNO-SFHVURJKSA-N

