
 CHEMBL3414597

 51 53  0  0  0  0  0  0  0  0999 V2000
   10.0296   -1.5566   -5.0008 C   0  0  0  0  0
    9.0300   -1.1248   -4.0850 O   0  0  0  0  0
    9.2673    0.0024   -3.3461 C   0  0  0  0  0
   10.4341    0.7747   -3.4646 C   0  0  0  0  0
   10.6285    1.9357   -2.7018 C   0  0  0  0  0
    9.5799    2.3745   -1.8783 C   0  0  0  0  0
    8.4189    1.6189   -1.7397 C   0  0  0  0  0
    8.2617    0.4207   -2.4559 C   0  0  0  0  0
    6.9838   -0.3180   -2.2248 C   0  0  0  0  0
    5.9957    0.3212   -1.8609 O   0  0  0  0  0
    6.9355   -1.8240   -2.4193 C   0  0  0  0  0
    5.8156   -2.4580   -1.5892 C   0  0  0  0  0
    5.7280   -3.9902   -1.7216 C   0  0  0  0  0
    5.4981   -4.4383   -3.1738 C   0  0  0  0  0
    5.1658   -5.9299   -3.2760 C   0  0  0  0  0
    4.0437   -6.3506   -2.4248 N   0  0  0  0  0
    4.3262   -6.0000   -1.0271 C   0  0  0  0  0
    4.6114   -4.5144   -0.8043 C   0  0  0  0  0
    2.7680   -5.8238   -2.9285 C   0  0  0  0  0
    1.5994   -6.4321   -2.2088 C   0  0  0  0  0
    0.8251   -5.6425   -1.1808 C   0  0  0  0  0
    0.2044   -5.9451   -2.5146 C   0  0  0  0  0
    9.7218    3.8439   -0.9782 Cl  0  0  0  0  0
   11.7572    2.7363   -2.9540 N   0  0  0  0  0
    9.6693   -2.4727   -5.4788 H   0  0  0  0  0
   10.9626   -1.7980   -4.4815 H   0  0  0  0  0
   10.1913   -0.8124   -5.7872 H   0  0  0  0  0
   11.2161    0.5004   -4.1655 H   0  0  0  0  0
    7.6271    1.9652   -1.0775 H   0  0  0  0  0
    7.8895   -2.2655   -2.1132 H   0  0  0  0  0
    6.7627   -2.0115   -3.4830 H   0  0  0  0  0
    4.8535   -2.0132   -1.8779 H   0  0  0  0  0
    5.9671   -2.1972   -0.5327 H   0  0  0  0  0
    6.6777   -4.4243   -1.3802 H   0  0  0  0  0
    6.3990   -4.2475   -3.7694 H   0  0  0  0  0
    4.6951   -3.8447   -3.6277 H   0  0  0  0  0
    4.9665   -6.1918   -4.3225 H   0  0  0  0  0
    6.0535   -6.5131   -2.9969 H   0  0  0  0  0
    3.5120   -6.3241   -0.3687 H   0  0  0  0  0
    5.1989   -6.5796   -0.6970 H   0  0  0  0  0
    3.6924   -3.9356   -0.9583 H   0  0  0  0  0
    4.8984   -4.3604    0.2434 H   0  0  0  0  0
    2.6639   -6.1014   -3.9856 H   0  0  0  0  0
    2.7197   -4.7297   -2.8868 H   0  0  0  0  0
    1.7180   -7.5007   -2.0629 H   0  0  0  0  0
    1.1173   -4.6185   -0.9802 H   0  0  0  0  0
    0.4530   -6.1741   -0.3128 H   0  0  0  0  0
   -0.5912   -6.6816   -2.5495 H   0  0  0  0  0
    0.0809   -5.1270   -3.2147 H   0  0  0  0  0
   12.5941    2.2236   -3.2109 H   0  0  0  0  0
   11.9274    3.4174   -2.2147 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  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 28  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
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 24 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3414597

>  <PubChem CID>
118734508

>  <Formula>
C19H27ClN2O2

>  <Molecular Weight>
350.887000

>  <IUPAC Name>
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-(cyclopropylmethyl)piperidin-4-yl]propan-1-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)CCC2CCN(CC2)CC3CC3)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)CCC2CCN(CC2)CC3CC3)Cl)N

>  <InChI Std. ID>
InChI=1S/C19H27ClN2O2/c1-24-19-11-17(21)16(20)10-15(19)18(23)5-4-13-6-8-22(9-7-13)12-14-2-3-14/h10-11,13-14H,2-9,12,21H2,1H3

>  <InChI Key>
DHFMNRHFVSQCPD-UHFFFAOYSA-N

