
 CHEMBL346389

 45 48  0  0  0  0  0  0  0  0999 V2000
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   -0.7846    1.0027   -0.5266 C   0  0  0  0  0
   -1.3964   -0.2960   -0.8991 N   0  0  0  0  0
   -0.8516   -1.4543   -0.1616 C   0  0  0  0  0
    0.6921   -1.4539   -0.1928 C   0  0  0  0  0
    1.3233   -0.2096    0.3098 N   0  0  0  0  0
    1.1006    0.0153    1.7490 C   0  0  0  0  0
    1.6496   -1.0809    2.6380 C   0  0  0  0  0
    0.7865   -1.8190    3.4632 C   0  0  0  0  0
    1.2824   -2.8317    4.2835 C   0  0  0  0  0
    2.6510   -3.1027    4.3012 C   0  0  0  0  0
    3.5229   -2.3736    3.4930 C   0  0  0  0  0
    3.0218   -1.3696    2.6604 C   0  0  0  0  0
    3.1588   -4.0869    5.1476 N   0  0  0  0  0
    2.3401   -4.8631    5.9180 C   0  0  0  0  0
    2.7941   -5.7111    6.6829 O   0  0  0  0  0
    0.8423   -4.6517    5.7001 C   0  0  0  0  0
    0.3654   -3.4745    5.0672 O   0  0  0  0  0
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    3.7027   -0.8102    2.0213 H   0  0  0  0  0
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    0.4763   -5.5099    5.1239 H   0  0  0  0  0
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   -2.6633    1.1153   -2.7488 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  9 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL346389

>  <PubChem CID>
9885114

>  <Formula>
C19H20ClN3O2

>  <Molecular Weight>
357.838000

>  <IUPAC Name>
7-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4H-1,4-benzoxazin-3-one

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)NC(=O)CO3)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
C1CN(CCN1CC2=CC3=C(C=C2)NC(=O)CO3)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C19H20ClN3O2/c20-15-2-4-16(5-3-15)23-9-7-22(8-10-23)12-14-1-6-17-18(11-14)25-13-19(24)21-17/h1-6,11H,7-10,12-13H2,(H,21,24)

>  <InChI Key>
UFFHNEZNXKJHFB-UHFFFAOYSA-N

