
 CHEMBL377973

 56 57  0  0  0  0  0  0  0  0999 V2000
    0.5813    2.4642    2.9933 C   0  0  0  0  0
    0.2774    3.9809    2.9319 C   0  0  0  0  0
   -1.0863    4.1201    2.2165 C   0  0  0  0  0
    0.1395    4.5106    4.3709 C   0  0  0  0  0
    1.3894    4.7718    2.2204 C   0  0  0  0  0
    1.1302    5.9817    1.5537 C   0  0  0  0  0
    2.1422    6.6734    0.8717 C   0  0  0  0  0
    3.4440    6.1731    0.8342 C   0  0  0  0  0
    3.7294    5.0101    1.5424 C   0  0  0  0  0
    2.7208    4.3276    2.2323 C   0  0  0  0  0
    4.4017    6.8742    0.0816 N   0  0  0  0  0
    5.6588    6.4556   -0.2567 C   0  0  0  0  0
    6.1860    5.3834    0.0053 O   0  0  0  0  0
    6.2506    7.4293   -0.9980 O   0  0  0  0  0
    7.5845    7.1272   -1.4647 C   0  0  0  0  0
    7.7900    7.9287   -2.7622 C   0  0  0  0  0
    9.1435    7.6443   -3.4289 C   0  0  0  0  0
    9.4092    8.3554   -4.6890 N   0  0  0  0  0
    8.4822    7.9969   -5.7576 C   0  0  0  0  0
    9.4834    9.8036   -4.5176 C   0  0  0  0  0
    8.5767    7.4768   -0.3690 C   0  0  0  0  0
    8.7060    8.7884    0.1141 C   0  0  0  0  0
    9.6196    9.0851    1.1285 C   0  0  0  0  0
   10.4038    8.0714    1.6741 C   0  0  0  0  0
   10.2800    6.7624    1.2171 C   0  0  0  0  0
    9.3684    6.4662    0.2012 C   0  0  0  0  0
   11.5255    8.4383    2.9260 Cl  0  0  0  0  0
    1.4391    2.2392    3.6365 H   0  0  0  0  0
    0.7910    2.0611    1.9953 H   0  0  0  0  0
   -0.2668    1.9049    3.4052 H   0  0  0  0  0
   -1.0098    3.8371    1.1601 H   0  0  0  0  0
   -1.4795    5.1410    2.2657 H   0  0  0  0  0
   -1.8431    3.4750    2.6788 H   0  0  0  0  0
    1.0756    4.3974    4.9304 H   0  0  0  0  0
   -0.6410    3.9689    4.9178 H   0  0  0  0  0
   -0.1236    5.5746    4.3838 H   0  0  0  0  0
    0.1320    6.4111    1.5415 H   0  0  0  0  0
    1.8839    7.5926    0.3525 H   0  0  0  0  0
    4.7346    4.6027    1.5903 H   0  0  0  0  0
    3.0138    3.4319    2.7730 H   0  0  0  0  0
    4.1336    7.7551   -0.3327 H   0  0  0  0  0
    7.6558    6.0626   -1.7268 H   0  0  0  0  0
    7.6691    8.9992   -2.5617 H   0  0  0  0  0
    6.9732    7.6662   -3.4465 H   0  0  0  0  0
    9.2312    6.5660   -3.6160 H   0  0  0  0  0
    9.9581    7.8807   -2.7333 H   0  0  0  0  0
    8.4659    6.9119   -5.9084 H   0  0  0  0  0
    8.8064    8.4388   -6.7066 H   0  0  0  0  0
    7.4596    8.3366   -5.5624 H   0  0  0  0  0
   10.2173   10.0654   -3.7473 H   0  0  0  0  0
    8.5201   10.2467   -4.2439 H   0  0  0  0  0
    9.8201   10.2808   -5.4447 H   0  0  0  0  0
    8.0887    9.5877   -0.2897 H   0  0  0  0  0
    9.7095   10.1052    1.4918 H   0  0  0  0  0
   10.8813    5.9673    1.6499 H   0  0  0  0  0
    9.2679    5.4342   -0.1322 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 15 21  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
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 26 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL377973

>  <PubChem CID>
11591072

>  <Formula>
C22H29ClN2O2

>  <Molecular Weight>
388.936000

>  <IUPAC Name>
[1-(4-chlorophenyl)-3-(dimethylamino)propyl] N-(4-tert-butylphenyl)carbamate

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)NC(=O)OC(CCN(C)C)C2=CC=C(C=C2)Cl

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)NC(=O)OC(CCN(C)C)C2=CC=C(C=C2)Cl

>  <InChI Std. ID>
InChI=1S/C22H29ClN2O2/c1-22(2,3)17-8-12-19(13-9-17)24-21(26)27-20(14-15-25(4)5)16-6-10-18(23)11-7-16/h6-13,20H,14-15H2,1-5H3,(H,24,26)

>  <InChI Key>
BYXDKMUOJWVBEJ-UHFFFAOYSA-N

