
 CHEMBL3765335

 60 63  0  0  0  0  0  0  0  0999 V2000
    1.9241    1.5100   -0.5284 C   0  0  0  0  0
    2.6936    0.1911   -0.3953 C   0  0  0  0  0
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    6.2017   -6.4832   -8.2148 C   0  0  0  0  0
    4.7513   -6.4405   -7.8965 N   0  0  0  0  0
    6.5496   -5.7838   -9.5614 C   0  0  0  0  0
    8.0278   -5.8161   -9.9050 C   0  0  0  0  0
    8.7455   -7.0206   -9.9751 C   0  0  0  0  0
   10.1104   -7.0186  -10.2712 C   0  0  0  0  0
   10.7746   -5.8161  -10.5030 C   0  0  0  0  0
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    5.7846   -6.3920  -10.6113 O   0  0  0  0  0
    3.9877    0.3244    0.3060 N   0  0  0  0  0
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    4.2885   -1.9734    0.4535 O   0  0  0  0  0
    5.9414   -0.6295    1.4163 C   0  0  0  0  0
    6.2931    0.5828    1.8588 C   0  0  0  0  0
    5.3594    1.6706    1.5591 C   0  0  0  0  0
    4.2968    1.5734    0.8308 N   0  0  0  0  0
    1.6818    1.9262    0.4551 H   0  0  0  0  0
    0.9836    1.3563   -1.0687 H   0  0  0  0  0
    2.5014    2.2611   -1.0804 H   0  0  0  0  0
    2.0764   -0.5001    0.1935 H   0  0  0  0  0
    3.0082   -2.2330   -0.8907 H   0  0  0  0  0
    2.7483   -1.2345   -4.5085 H   0  0  0  0  0
    2.8982   -2.8791   -6.2972 H   0  0  0  0  0
    3.1817   -6.0484   -3.3873 H   0  0  0  0  0
    3.0353   -4.3987   -1.5861 H   0  0  0  0  0
    2.4033   -5.4962   -6.7896 H   0  0  0  0  0
    3.1705   -6.6179   -5.6834 H   0  0  0  0  0
    4.6291   -4.4328   -7.2942 H   0  0  0  0  0
    5.7008   -6.5830   -5.3755 H   0  0  0  0  0
    6.0200   -4.8373   -5.3039 H   0  0  0  0  0
    7.3261   -4.8701   -7.2564 H   0  0  0  0  0
    7.7125   -6.4819   -6.6256 H   0  0  0  0  0
    6.4604   -7.5467   -8.2815 H   0  0  0  0  0
    4.2255   -6.2032   -8.7411 H   0  0  0  0  0
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    8.2505   -7.9727   -9.7950 H   0  0  0  0  0
   10.6577   -7.9568  -10.3174 H   0  0  0  0  0
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    6.3932   -6.9081  -11.1655 H   0  0  0  0  0
    6.5534   -1.5067    1.5803 H   0  0  0  0  0
    7.2025    0.7874    2.4053 H   0  0  0  0  0
    5.6100    2.6452    2.0064 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 26  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 40  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
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 26 27  1  0  0  0
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 29 30  2  0  0  0
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 31 32  2  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3765335

>  <PubChem CID>
127037832

>  <Formula>
C25H28N4O3

>  <Molecular Weight>
432.524000

>  <IUPAC Name>
(2S)-N-[4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(6-oxopyridazin-1-yl)propanamide

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C(=O)NC1=CC=C(C=C1)CC2CCC(N2)C(C3=CC=CC=C3)O)N4C(=O)C=CC=N4

>  <Isomeric SMILES>
C[C@@H](C(=O)NC1=CC=C(C=C1)C[C@@H]2CC[C@@H](N2)[C@@H](C3=CC=CC=C3)O)N4C(=O)C=CC=N4

>  <InChI Std. ID>
InChI=1S/C25H28N4O3/c1-17(29-23(30)8-5-15-26-29)25(32)28-20-11-9-18(10-12-20)16-21-13-14-22(27-21)24(31)19-6-3-2-4-7-19/h2-12,15,17,21-22,24,27,31H,13-14,16H2,1H3,(H,28,32)/t17-,21-,22+,24+/m0/s1

>  <InChI Key>
PBXGYXYBIGMVQD-KBABAZTHSA-N

