
 CHEMBL3321848

 47 50  0  0  0  0  0  0  0  0999 V2000
    5.0975    5.5518    0.5469 C   0  0  0  0  0
    5.0686    4.1542    0.9710 N   0  0  0  0  0
    5.0521    3.9181    2.3811 C   0  0  0  0  0
    4.0161    4.3757    3.2168 C   0  0  0  0  0
    4.0701    4.1454    4.5965 C   0  0  0  0  0
    5.1598    3.4754    5.1547 C   0  0  0  0  0
    6.1860    3.0204    4.3301 C   0  0  0  0  0
    6.1322    3.2266    2.9522 C   0  0  0  0  0
    7.5393    2.2147    5.0226 Cl  0  0  0  0  0
    2.5956    5.1446    2.5995 Cl  0  0  0  0  0
    5.1079    3.0555    0.1028 C   0  0  0  0  0
    5.0800    1.8913    0.4997 O   0  0  0  0  0
    5.1426    3.2838   -1.3908 C   0  0  0  0  0
    3.9924    2.6967   -2.2291 C   0  0  0  0  0
    4.0441    4.1654   -2.0133 C   0  0  0  0  0
    6.5207    3.3488   -2.0221 C   0  0  0  0  0
    7.0457    4.4581   -2.0236 O   0  0  0  0  0
    7.0895    2.1652   -2.5562 N   0  0  0  0  0
    6.4433    0.8593   -2.3503 C   0  0  0  0  0
    7.4272   -0.2863   -2.2218 C   0  0  0  0  0
    8.2047   -0.3932   -3.5129 C   0  0  0  0  0
    8.8048    0.9386   -3.8759 C   0  0  0  0  0
    9.9168    0.9230   -4.7412 C   0  0  0  0  0
   10.5308    2.1057   -5.1295 C   0  0  0  0  0
   10.0308    3.3124   -4.6647 C   0  0  0  0  0
    8.9128    3.3385   -3.8196 C   0  0  0  0  0
    8.2680    2.1627   -3.4055 C   0  0  0  0  0
    5.8040    5.6837   -0.2729 H   0  0  0  0  0
    5.4146    6.2017    1.3694 H   0  0  0  0  0
    4.1037    5.8565    0.2119 H   0  0  0  0  0
    3.2595    4.4763    5.2415 H   0  0  0  0  0
    5.1986    3.3064    6.2278 H   0  0  0  0  0
    6.9454    2.8714    2.3234 H   0  0  0  0  0
    3.2301    2.1266   -1.7080 H   0  0  0  0  0
    4.1798    2.3544   -3.2400 H   0  0  0  0  0
    4.3215    4.7998   -2.8488 H   0  0  0  0  0
    3.2573    4.5792   -1.3941 H   0  0  0  0  0
    5.8345    0.8649   -1.4500 H   0  0  0  0  0
    5.7697    0.6882   -3.1988 H   0  0  0  0  0
    6.8967   -1.2245   -2.0257 H   0  0  0  0  0
    8.1053   -0.1078   -1.3777 H   0  0  0  0  0
    7.5481   -0.7179   -4.3296 H   0  0  0  0  0
    8.9891   -1.1501   -3.3941 H   0  0  0  0  0
   10.3101   -0.0222   -5.1102 H   0  0  0  0  0
   11.3927    2.0857   -5.7904 H   0  0  0  0  0
   10.5020    4.2465   -4.9603 H   0  0  0  0  0
    8.5742    4.3231   -3.5194 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 11  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 10  1  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
  8 33  1  0  0  0
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 11 12  2  0  0  0
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 15 37  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 22 23  2  0  0  0
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 26 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3321848

>  <PubChem CID>
118709775

>  <Formula>
C21H20Cl2N2O2

>  <Molecular Weight>
403.303000

>  <IUPAC Name>
N-(2,5-dichlorophenyl)-1-(3,4-dihydro-2H-quinoline-1-carbonyl)-N-methylcyclopropane-1-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CN(C1=C(C=CC(=C1)Cl)Cl)C(=O)C2(CC2)C(=O)N3CCCC4=CC=CC=C43

>  <Isomeric SMILES>
CN(C1=C(C=CC(=C1)Cl)Cl)C(=O)C2(CC2)C(=O)N3CCCC4=CC=CC=C43

>  <InChI Std. ID>
InChI=1S/C21H20Cl2N2O2/c1-24(18-13-15(22)8-9-16(18)23)19(26)21(10-11-21)20(27)25-12-4-6-14-5-2-3-7-17(14)25/h2-3,5,7-9,13H,4,6,10-12H2,1H3

>  <InChI Key>
CMZPQXQHRWHNBS-UHFFFAOYSA-N

