
 RS 67333

 53 54  0  0  0  0  0  0  0  0999 V2000
    2.3701   -1.4622   -1.0955 C   0  0  0  0  0
    3.2315   -0.5829   -0.2034 C   0  0  0  0  0
    3.2754    0.8614   -0.7086 C   0  0  0  0  0
    4.1859    1.7216    0.1782 C   0  0  0  0  0
    4.1840    3.1578   -0.1629 N   0  0  0  0  0
    4.6851    3.4096   -1.5214 C   0  0  0  0  0
    4.7324    4.9057   -1.8533 C   0  0  0  0  0
    5.5530    5.7121   -0.8380 C   0  0  0  0  0
    5.0175    5.3936    0.5646 C   0  0  0  0  0
    4.9712    3.8914    0.8449 C   0  0  0  0  0
    7.0702    5.4440   -0.9412 C   0  0  0  0  0
    7.6995    6.1029   -2.1683 C   0  0  0  0  0
    9.1728    5.7662   -2.2971 C   0  0  0  0  0
   10.0284    6.6345   -2.1071 O   0  0  0  0  0
    9.6364    4.3733   -2.5916 C   0  0  0  0  0
   10.8675    4.0090   -2.0201 C   0  0  0  0  0
   11.4075    2.7450   -2.2488 C   0  0  0  0  0
   10.7605    1.8323   -3.0935 C   0  0  0  0  0
    9.5069    2.1815   -3.6154 C   0  0  0  0  0
    8.9406    3.4483   -3.3893 C   0  0  0  0  0
    7.7557    3.8471   -3.9417 O   0  0  0  0  0
    6.9526    2.8703   -4.5951 C   0  0  0  0  0
   11.2246    0.5134   -3.2578 N   0  0  0  0  0
   12.9152    2.3423   -1.5043 Cl  0  0  0  0  0
    2.3515   -2.4873   -0.7120 H   0  0  0  0  0
    2.7638   -1.4895   -2.1167 H   0  0  0  0  0
    1.3400   -1.0939   -1.1331 H   0  0  0  0  0
    4.2468   -0.9954   -0.1672 H   0  0  0  0  0
    2.8345   -0.6085    0.8181 H   0  0  0  0  0
    2.2614    1.2791   -0.7177 H   0  0  0  0  0
    3.6400    0.8582   -1.7417 H   0  0  0  0  0
    5.2086    1.3227    0.1439 H   0  0  0  0  0
    3.8361    1.6112    1.2133 H   0  0  0  0  0
    4.0196    2.9470   -2.2584 H   0  0  0  0  0
    5.6762    2.9616   -1.6590 H   0  0  0  0  0
    5.1174    5.0431   -2.8688 H   0  0  0  0  0
    3.7053    5.2955   -1.8640 H   0  0  0  0  0
    5.3859    6.7811   -1.0245 H   0  0  0  0  0
    5.6264    5.8927    1.3276 H   0  0  0  0  0
    4.0039    5.8055    0.6609 H   0  0  0  0  0
    5.9928    3.4951    0.9047 H   0  0  0  0  0
    4.5159    3.7516    1.8334 H   0  0  0  0  0
    7.2773    4.3691   -0.9369 H   0  0  0  0  0
    7.5702    5.8454   -0.0496 H   0  0  0  0  0
    7.6286    7.1927   -2.0560 H   0  0  0  0  0
    7.1755    5.8848   -3.0986 H   0  0  0  0  0
   11.4049    4.7164   -1.3902 H   0  0  0  0  0
    8.9912    1.4395   -4.2162 H   0  0  0  0  0
    6.6816    2.0612   -3.9077 H   0  0  0  0  0
    7.4478    2.4824   -5.4917 H   0  0  0  0  0
    6.0271    3.3604   -4.9142 H   0  0  0  0  0
   10.9725    0.0861   -4.1434 H   0  0  0  0  0
   12.2206    0.4251   -3.0572 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
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 45  1  0  0  0
 12 46  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 24  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
M  END

>  <Chemical Name>
RS 67333

>  <PubChem CID>
183782

>  <Formula>
C19H29ClN2O2

>  <Molecular Weight>
352.903000

>  <IUPAC Name>
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-butylpiperidin-4-yl)propan-1-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN1CCC(CC1)CCC(=O)C2=CC(=C(C=C2OC)N)Cl

>  <Isomeric SMILES>
CCCCN1CCC(CC1)CCC(=O)C2=CC(=C(C=C2OC)N)Cl

>  <InChI Std. ID>
InChI=1S/C19H29ClN2O2/c1-3-4-9-22-10-7-14(8-11-22)5-6-18(23)15-12-16(20)17(21)13-19(15)24-2/h12-14H,3-11,21H2,1-2H3

>  <InChI Key>
JBHLYIVFFLNISJ-UHFFFAOYSA-N

