
 SCHEMBL2235117

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.6930    1.4226    2.8737 C   0  0  0  0  0
    3.8928    0.2099    1.9711 C   0  0  0  0  0
    4.9114    0.4708    0.8401 C   0  0  0  0  0
    5.1915   -0.8001    0.0472 C   0  0  0  0  0
    6.4931   -1.3304   -0.0049 C   0  0  0  0  0
    6.7840   -2.4932   -0.7418 C   0  0  0  0  0
    5.7422   -3.1311   -1.4305 C   0  0  0  0  0
    4.4460   -2.6166   -1.3888 C   0  0  0  0  0
    4.1736   -1.4583   -0.6597 C   0  0  0  0  0
    6.0131   -4.5640   -2.3574 Cl  0  0  0  0  0
    8.1934   -3.0140   -0.7821 C   0  0  0  0  0
    4.3938    1.4898   -0.0785 N   0  0  0  0  0
    5.0921    2.6751   -0.3073 C   0  0  0  0  0
    4.3767    3.8359   -0.6317 C   0  0  0  0  0
    5.0301    5.0389   -0.9088 C   0  0  0  0  0
    6.4207    5.0969   -0.8966 C   0  0  0  0  0
    7.1663    3.9451   -0.6263 C   0  0  0  0  0
    6.4895    2.7454   -0.3367 C   0  0  0  0  0
    8.6799    3.9677   -0.6798 C   0  0  0  0  0
    9.1989    4.3935   -1.9882 N   0  0  0  0  0
   10.6380    4.0956   -2.0918 C   0  0  0  0  0
   10.3807    3.3503   -3.4289 C   0  0  0  0  0
    8.8845    3.4045   -3.0348 C   0  0  0  0  0
   10.9148    1.9147   -3.4376 C   0  0  0  0  0
   10.7429    4.0921   -4.7541 C   0  0  0  0  0
   10.2457    3.9393   -5.8644 O   0  0  0  0  0
   11.7740    4.9655   -4.6394 O   0  0  0  0  0
    3.0026    1.1760    3.6867 H   0  0  0  0  0
    3.2665    2.2665    2.3224 H   0  0  0  0  0
    4.6402    1.7436    3.3174 H   0  0  0  0  0
    2.9179   -0.0845    1.5633 H   0  0  0  0  0
    4.2410   -0.6277    2.5889 H   0  0  0  0  0
    5.8390    0.7983    1.3258 H   0  0  0  0  0
    7.2961   -0.8256    0.5294 H   0  0  0  0  0
    3.6420   -3.1072   -1.9316 H   0  0  0  0  0
    3.1610   -1.0615   -0.6599 H   0  0  0  0  0
    8.8705   -2.3874   -0.1919 H   0  0  0  0  0
    8.5679   -3.0203   -1.8111 H   0  0  0  0  0
    8.2393   -4.0265   -0.3688 H   0  0  0  0  0
    3.3908    1.6224   -0.0104 H   0  0  0  0  0
    3.2917    3.8146   -0.6693 H   0  0  0  0  0
    4.4522    5.9262   -1.1516 H   0  0  0  0  0
    6.9248    6.0308   -1.1356 H   0  0  0  0  0
    7.0764    1.8462   -0.1749 H   0  0  0  0  0
    9.0680    2.9806   -0.3921 H   0  0  0  0  0
    9.0308    4.6683    0.0891 H   0  0  0  0  0
   11.0626    3.4681   -1.2971 H   0  0  0  0  0
   11.2617    4.9933   -2.1544 H   0  0  0  0  0
    8.2143    3.7932   -3.8096 H   0  0  0  0  0
    8.4702    2.4476   -2.6938 H   0  0  0  0  0
   10.6511    1.3776   -2.5189 H   0  0  0  0  0
   12.0056    1.9066   -3.5273 H   0  0  0  0  0
   10.4984    1.3524   -4.2802 H   0  0  0  0  0
   11.8613    5.3324   -5.5446 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  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3 12  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 36  1  0  0  0
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 27 54  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL2235117

>  <PubChem CID>
53340432

>  <Formula>
C22H27ClN2O2

>  <Molecular Weight>
386.920000

>  <IUPAC Name>
1-[[3-[[(1R)-1-(4-chloro-3-methylphenyl)propyl]amino]phenyl]methyl]-3-methylazetidine-3-carboxylic acid

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC(C1=CC(=C(C=C1)Cl)C)NC2=CC=CC(=C2)CN3CC(C3)(C)C(=O)O

>  <Isomeric SMILES>
CC[C@H](C1=CC(=C(C=C1)Cl)C)NC2=CC=CC(=C2)CN3CC(C3)(C)C(=O)O

>  <InChI Std. ID>
InChI=1S/C22H27ClN2O2/c1-4-20(17-8-9-19(23)15(2)10-17)24-18-7-5-6-16(11-18)12-25-13-22(3,14-25)21(26)27/h5-11,20,24H,4,12-14H2,1-3H3,(H,26,27)/t20-/m1/s1

>  <InChI Key>
ANHBAXBXTSPASS-HXUWFJFHSA-N

