
 CHEMBL61578

 49 52  0  0  0  0  0  0  0  0999 V2000
    0.0526    1.5998    0.0670 C   0  0  0  0  0
   -0.8423    0.9849   -0.9902 C   0  0  0  0  0
   -0.3369   -0.2328   -1.5898 N   0  0  0  0  0
    1.1123   -0.4722   -1.5686 C   0  0  0  0  0
    1.8336   -0.0884   -0.2675 C   0  0  0  0  0
    0.9437    0.5824    0.7916 C   0  0  0  0  0
    0.2444   -0.3243    1.7505 N   0  0  0  0  0
   -0.0123   -1.6737    1.4387 C   0  0  0  0  0
    0.3627   -2.2575    0.4218 O   0  0  0  0  0
   -0.8267   -2.4469    2.4466 C   0  0  0  0  0
   -0.2464   -2.2311    3.8203 C   0  0  0  0  0
   -0.2931   -0.7623    4.1169 C   0  0  0  0  0
   -0.5224   -0.3333    5.4340 C   0  0  0  0  0
   -0.5441    1.0225    5.7363 C   0  0  0  0  0
   -0.3089    1.9507    4.7302 C   0  0  0  0  0
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    0.0446   -2.3770   -3.8608 C   0  0  0  0  0
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   -3.9371   -3.7609   -2.0821 O   0  0  0  0  0
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    0.7113    2.3291   -0.4259 H   0  0  0  0  0
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    0.7966   -2.5692    3.8683 H   0  0  0  0  0
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   -0.3307    3.0134    4.9585 H   0  0  0  0  0
    0.1534    2.3007    2.6951 H   0  0  0  0  0
    0.6165   -1.4940   -4.1354 H   0  0  0  0  0
    1.0694   -3.6333   -5.2835 H   0  0  0  0  0
   -0.2963   -5.6429   -4.7813 H   0  0  0  0  0
   -2.1200   -5.5171   -3.1052 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 16 45  1  0  0  0
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 18 19  2  0  0  0
 20 21  2  0  0  0
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 22 23  2  0  0  0
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 23 24  1  0  0  0
 23 48  1  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
M  CHG  2  26   1  28  -1
M  END

>  <Chemical Name>
CHEMBL61578

>  <PubChem CID>
14969518

>  <Formula>
C21H21N3O4

>  <Molecular Weight>
379.416000

>  <IUPAC Name>
1-[1-(2-nitrobenzoyl)piperidin-4-yl]-3,4-dihydroquinolin-2-one

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1N2C(=O)CCC3=CC=CC=C32)C(=O)C4=CC=CC=C4[N+](=O)[O-]

>  <Isomeric SMILES>
C1CN(CCC1N2C(=O)CCC3=CC=CC=C32)C(=O)C4=CC=CC=C4[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C21H21N3O4/c25-20-10-9-15-5-1-3-7-18(15)23(20)16-11-13-22(14-12-16)21(26)17-6-2-4-8-19(17)24(27)28/h1-8,16H,9-14H2

>  <InChI Key>
FRVWVSVRVLQCGP-UHFFFAOYSA-N

