
 CHEMBL42553

 40 42  0  0  0  0  0  0  0  0999 V2000
    0.7109    2.7150    0.5112 C   0  0  0  0  0
    1.1673    2.2877   -0.7973 N   0  0  0  0  0
    1.9306    1.0400   -0.8352 C   0  0  0  0  0
    2.1377    0.9264   -2.3416 C   0  0  0  0  0
    2.2560    2.3758   -2.8162 C   0  0  0  0  0
    1.9999    3.2293   -1.5647 C   0  0  0  0  0
    3.2691    3.6246   -0.7829 C   0  0  0  0  0
    4.0811    2.4273   -0.2165 C   0  0  0  0  0
    3.2623    1.1137   -0.0623 C   0  0  0  0  0
    5.4788    2.2170   -0.7996 C   0  0  0  0  0
    6.5992    2.6563   -0.0671 C   0  0  0  0  0
    7.9000    2.5236   -0.5706 C   0  0  0  0  0
    8.1040    1.9419   -1.8222 C   0  0  0  0  0
    7.0057    1.4977   -2.5573 C   0  0  0  0  0
    5.7083    1.6336   -2.0492 C   0  0  0  0  0
    9.6727    1.7482   -2.5158 Cl  0  0  0  0  0
    9.2023    3.1098    0.4027 Cl  0  0  0  0  0
    4.1011    4.6544   -1.5246 C   0  0  0  0  0
    4.1110    4.8266   -2.7341 O   0  0  0  0  0
    4.8387    5.3762   -0.6288 O   0  0  0  0  0
    5.7003    6.3603   -1.2062 C   0  0  0  0  0
    0.0189    1.9733    0.9240 H   0  0  0  0  0
    0.1530    3.6531    0.4277 H   0  0  0  0  0
    1.5127    2.8597    1.2402 H   0  0  0  0  0
    1.3403    0.1890   -0.4759 H   0  0  0  0  0
    1.2579    0.4676   -2.8113 H   0  0  0  0  0
    2.9962    0.3098   -2.6147 H   0  0  0  0  0
    3.2145    2.5729   -3.2986 H   0  0  0  0  0
    1.4793    2.5664   -3.5685 H   0  0  0  0  0
    1.4318    4.1252   -1.8411 H   0  0  0  0  0
    2.8910    4.1849    0.0871 H   0  0  0  0  0
    4.2794    2.7185    0.8286 H   0  0  0  0  0
    3.8742    0.2360   -0.3029 H   0  0  0  0  0
    3.0210    1.0056    1.0046 H   0  0  0  0  0
    6.4610    3.1242    0.9065 H   0  0  0  0  0
    7.1475    1.0466   -3.5375 H   0  0  0  0  0
    4.8932    1.2783   -2.6669 H   0  0  0  0  0
    5.2181    6.8969   -2.0293 H   0  0  0  0  0
    6.6229    5.8808   -1.5455 H   0  0  0  0  0
    5.9497    7.0862   -0.4272 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 18  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 32  1  0  0  0
  9 33  1  0  0  0
  9 34  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 21 38  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL42553

>  <PubChem CID>
9996581

>  <Formula>
C16H19Cl2NO2

>  <Molecular Weight>
328.233000

>  <IUPAC Name>
methyl (3S,4S)-3-(3,4-dichlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1C2CCC1C(C(C2)C3=CC(=C(C=C3)Cl)Cl)C(=O)OC

>  <Isomeric SMILES>
CN1C2CCC1[C@H]([C@H](C2)C3=CC(=C(C=C3)Cl)Cl)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C16H19Cl2NO2/c1-19-10-4-6-14(19)15(16(20)21-2)11(8-10)9-3-5-12(17)13(18)7-9/h3,5,7,10-11,14-15H,4,6,8H2,1-2H3/t10?,11-,14?,15+/m1/s1

>  <InChI Key>
AMIHUYQKNJHXPT-XNSJETLRSA-N

