
 CHEMBL475910

 58 61  0  0  0  0  0  0  0  0999 V2000
   -1.4794    0.0416    3.0550 C   0  0  0  0  0
   -1.5227   -0.0178    1.6645 C   0  0  0  0  0
   -0.3476   -0.2089    0.9347 C   0  0  0  0  0
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    3.4312    0.1032    1.2934 C   0  0  0  0  0
    3.3032    1.6265    1.3631 C   0  0  0  0  0
    4.4922    2.2320    1.9283 N   0  0  0  0  0
    5.5629    2.6446    1.1623 C   0  0  0  0  0
    5.5918    2.4800   -0.0575 O   0  0  0  0  0
    6.7583    3.2540    1.9306 C   0  0  0  0  0
    6.3056    4.1307    3.1112 C   0  0  0  0  0
    6.4720    3.7471    4.4542 C   0  0  0  0  0
    6.0727    4.5889    5.4942 C   0  0  0  0  0
    5.4702    5.8111    5.2112 C   0  0  0  0  0
    5.2629    6.1922    3.8880 C   0  0  0  0  0
    5.6792    5.3612    2.8455 C   0  0  0  0  0
    7.8568    2.2355    2.2707 C   0  0  0  0  0
    9.0750    2.6967    2.8112 C   0  0  0  0  0
   10.0705    1.8032    3.2131 C   0  0  0  0  0
    9.8752    0.4361    3.0471 C   0  0  0  0  0
    8.7014   -0.0421    2.4720 C   0  0  0  0  0
    7.6975    0.8521    2.0869 C   0  0  0  0  0
   11.2068   -0.7790    3.6147 Br  0  0  0  0  0
    2.4217   -2.0546    0.4635 C   0  0  0  0  0
    2.1141   -3.0762    1.3750 C   0  0  0  0  0
    2.3886   -4.4131    1.0780 C   0  0  0  0  0
    2.9896   -4.7515   -0.1314 C   0  0  0  0  0
    3.3156   -3.7520   -1.0441 C   0  0  0  0  0
    3.0355   -2.4156   -0.7505 C   0  0  0  0  0
   -2.3953    0.1817    3.6228 H   0  0  0  0  0
   -2.4735    0.0760    1.1462 H   0  0  0  0  0
   -0.4069   -0.2688   -0.1505 H   0  0  0  0  0
    1.8452   -0.4008    3.5367 H   0  0  0  0  0
   -0.2280   -0.0572    4.8029 H   0  0  0  0  0
    1.9521   -0.1029   -0.2260 H   0  0  0  0  0
    4.2807   -0.1397    0.6403 H   0  0  0  0  0
    3.7024   -0.2981    2.2780 H   0  0  0  0  0
    2.4721    1.9325    2.0042 H   0  0  0  0  0
    3.1285    2.0399    0.3632 H   0  0  0  0  0
    4.5223    2.3802    2.9318 H   0  0  0  0  0
    7.2263    3.9439    1.2100 H   0  0  0  0  0
    6.9347    2.7971    4.7147 H   0  0  0  0  0
    6.2396    4.2910    6.5265 H   0  0  0  0  0
    5.1622    6.4662    6.0220 H   0  0  0  0  0
    4.7817    7.1417    3.6666 H   0  0  0  0  0
    5.5104    5.6831    1.8188 H   0  0  0  0  0
    9.2398    3.7638    2.9561 H   0  0  0  0  0
   10.9842    2.1846    3.6606 H   0  0  0  0  0
    8.5515   -1.1084    2.3223 H   0  0  0  0  0
    6.7944    0.4392    1.6418 H   0  0  0  0  0
    1.6435   -2.8531    2.3291 H   0  0  0  0  0
    2.1301   -5.1901    1.7929 H   0  0  0  0  0
    3.2032   -5.7914   -0.3605 H   0  0  0  0  0
    3.7894   -4.0129   -1.9869 H   0  0  0  0  0
    3.3033   -1.6518   -1.4781 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7 27  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
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 14 15  2  0  0  0
 14 19  1  0  0  0
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 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL475910

>  <PubChem CID>
44578619

>  <Formula>
C29H26BrNO

>  <Molecular Weight>
484.437000

>  <IUPAC Name>
2-(4-bromophenyl)-N-(3,3-diphenylpropyl)-2-phenylacetamide

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
C1=CC=C(C=C1)C(CCNC(=O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Br)C4=CC=CC=C4

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(CCNC(=O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Br)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C29H26BrNO/c30-26-18-16-25(17-19-26)28(24-14-8-3-9-15-24)29(32)31-21-20-27(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-19,27-28H,20-21H2,(H,31,32)

>  <InChI Key>
ADJIIHSTLRSGCS-UHFFFAOYSA-N

