
 CHEMBL3818047

 42 44  0  0  0  0  0  0  0  0999 V2000
   -0.6692    2.1043    2.0722 C   0  0  0  0  0
   -1.9928    2.0153    1.3020 C   0  0  0  0  0
   -2.1564    0.6701    0.7282 N   0  0  0  0  0
   -1.1125    0.4389   -0.2989 C   0  0  0  0  0
    0.2865    0.8545    0.1117 C   0  0  0  0  0
    1.3836    0.4739   -0.6759 C   0  0  0  0  0
    2.6735    0.8940   -0.3474 C   0  0  0  0  0
    2.8815    1.6963    0.7721 C   0  0  0  0  0
    1.8000    2.0868    1.5601 C   0  0  0  0  0
    0.5004    1.6862    1.2235 C   0  0  0  0  0
   -3.4855    0.4703    0.1247 C   0  0  0  0  0
   -4.6595    0.5382    1.1167 C   0  0  0  0  0
   -4.4774   -0.3439    2.3532 C   0  0  0  0  0
   -4.3947   -1.8060    1.9648 C   0  0  0  0  0
   -5.2820   -2.3322    1.2920 O   0  0  0  0  0
   -3.2117   -2.6209    2.3633 C   0  0  0  0  0
   -2.9132   -3.7566    1.5952 C   0  0  0  0  0
   -1.8103   -4.5543    1.9087 C   0  0  0  0  0
   -1.0064   -4.2219    2.9960 C   0  0  0  0  0
   -1.3016   -3.1045    3.7757 C   0  0  0  0  0
   -2.4067   -2.3047    3.4637 C   0  0  0  0  0
    0.3539   -5.2001    3.3846 Cl  0  0  0  0  0
   -0.7073    1.4533    2.9551 H   0  0  0  0  0
   -0.5315    3.1346    2.4203 H   0  0  0  0  0
   -2.7910    2.2407    2.0165 H   0  0  0  0  0
   -2.0336    2.7822    0.5168 H   0  0  0  0  0
   -1.3553    0.9884   -1.2187 H   0  0  0  0  0
   -1.0964   -0.6325   -0.5359 H   0  0  0  0  0
    1.2367   -0.1480   -1.5560 H   0  0  0  0  0
    3.5162    0.5972   -0.9663 H   0  0  0  0  0
    3.8861    2.0199    1.0303 H   0  0  0  0  0
    1.9732    2.7115    2.4330 H   0  0  0  0  0
   -3.5097   -0.5183   -0.3523 H   0  0  0  0  0
   -3.6614    1.2027   -0.6742 H   0  0  0  0  0
   -5.5732    0.2439    0.5848 H   0  0  0  0  0
   -4.8200    1.5738    1.4380 H   0  0  0  0  0
   -5.3398   -0.2324    3.0208 H   0  0  0  0  0
   -3.6030   -0.0110    2.9142 H   0  0  0  0  0
   -3.5381   -4.0211    0.7436 H   0  0  0  0  0
   -1.5870   -5.4273    1.3016 H   0  0  0  0  0
   -0.6768   -2.8504    4.6282 H   0  0  0  0  0
   -2.6195   -1.4527    4.1016 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3818047

>  <PubChem CID>
91864602

>  <Formula>
C19H20ClNO

>  <Molecular Weight>
313.825000

>  <IUPAC Name>
1-(4-chlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CN(CC2=CC=CC=C21)CCCC(=O)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
C1CN(CC2=CC=CC=C21)CCCC(=O)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C19H20ClNO/c20-18-9-7-16(8-10-18)19(22)6-3-12-21-13-11-15-4-1-2-5-17(15)14-21/h1-2,4-5,7-10H,3,6,11-14H2

>  <InChI Key>
HKUPNFQZELWUIO-UHFFFAOYSA-N

