
 CHEMBL183261

 75 78  0  0  0  0  0  0  0  0999 V2000
    1.3725    2.3390   -5.6561 C   0  0  0  0  0
    0.6150    3.1189   -4.6220 C   0  0  0  0  0
    1.0380    3.1403   -3.2851 C   0  0  0  0  0
    0.3013    3.8252   -2.3052 C   0  0  0  0  0
   -0.8586    4.5143   -2.6877 C   0  0  0  0  0
   -1.2858    4.4974   -4.0162 C   0  0  0  0  0
   -0.5574    3.7961   -4.9768 C   0  0  0  0  0
    0.7624    3.8241   -0.8679 C   0  0  0  0  0
    1.5004    5.0282   -0.5539 N   0  0  0  0  0
    2.8293    5.0121   -0.2282 C   0  0  0  0  0
    3.4347    3.9473   -0.1129 O   0  0  0  0  0
    3.4463    6.2568   -0.0622 N   0  0  0  0  0
    2.7324    7.5303   -0.1502 C   0  0  0  0  0
    2.1422    7.8855    1.1811 C   0  0  0  0  0
    2.2222    9.0997    1.7429 C   0  0  0  0  0
    4.9122    6.2485    0.2258 C   0  0  0  0  0
    5.7567    7.1620   -0.6676 C   0  0  0  0  0
    6.0419    8.5429   -0.0854 C   0  0  0  0  0
    6.5719    8.4781    1.2813 N   0  0  0  0  0
    5.6195    7.7904    2.1695 C   0  0  0  0  0
    5.2769    6.3740    1.7101 C   0  0  0  0  0
    6.8565    9.8333    1.8140 C   0  0  0  0  0
    8.0254   10.5117    1.0806 C   0  0  0  0  0
    8.3751   11.9293    1.6097 C   0  0  0  0  0
    8.7717   11.9779    3.0822 C   0  0  0  0  0
    9.5528   10.9799    3.6834 C   0  0  0  0  0
    9.8535   11.0322    5.0470 C   0  0  0  0  0
    9.4059   12.0980    5.8234 C   0  0  0  0  0
    8.6590   13.1155    5.2377 C   0  0  0  0  0
    8.3414   13.0541    3.8796 C   0  0  0  0  0
    9.3871   12.6539    0.7119 C   0  0  0  0  0
   10.3488   11.9711   -0.0517 C   0  0  0  0  0
   11.2233   12.6617   -0.8958 C   0  0  0  0  0
   11.1681   14.0497   -0.9750 C   0  0  0  0  0
   10.2399   14.7487   -0.2093 C   0  0  0  0  0
    9.3560   14.0575    0.6241 C   0  0  0  0  0
    2.3729    2.0708   -5.3016 H   0  0  0  0  0
    1.4950    2.9310   -6.5692 H   0  0  0  0  0
    0.8337    1.4173   -5.8973 H   0  0  0  0  0
    1.9476    2.6142   -2.9975 H   0  0  0  0  0
   -1.4427    5.0583   -1.9498 H   0  0  0  0  0
   -2.1921    5.0240   -4.3026 H   0  0  0  0  0
   -0.9091    3.7795   -6.0062 H   0  0  0  0  0
    1.3527    2.9260   -0.6570 H   0  0  0  0  0
   -0.1076    3.7942   -0.2023 H   0  0  0  0  0
    0.9730    5.8798   -0.5435 H   0  0  0  0  0
    1.9301    7.4632   -0.8900 H   0  0  0  0  0
    3.3879    8.3095   -0.5329 H   0  0  0  0  0
    1.6195    7.0965    1.7192 H   0  0  0  0  0
    2.7427    9.9215    1.2601 H   0  0  0  0  0
    1.7868    9.2908    2.7205 H   0  0  0  0  0
    5.2478    5.2408   -0.0518 H   0  0  0  0  0
    5.3066    7.2585   -1.6627 H   0  0  0  0  0
    6.7283    6.6711   -0.8230 H   0  0  0  0  0
    6.7737    9.0015   -0.7578 H   0  0  0  0  0
    5.1561    9.1835   -0.1174 H   0  0  0  0  0
    6.0594    7.7086    3.1721 H   0  0  0  0  0
    4.7088    8.3806    2.2829 H   0  0  0  0  0
    6.1669    5.7534    1.8878 H   0  0  0  0  0
    4.4858    5.9563    2.3439 H   0  0  0  0  0
    7.1205    9.7372    2.8734 H   0  0  0  0  0
    5.9608   10.4663    1.7648 H   0  0  0  0  0
    7.7724   10.6251    0.0201 H   0  0  0  0  0
    8.8936    9.8440    1.1244 H   0  0  0  0  0
    7.4335   12.4926    1.5144 H   0  0  0  0  0
    9.9237   10.1376    3.1047 H   0  0  0  0  0
   10.4384   10.2373    5.5019 H   0  0  0  0  0
    9.6438   12.1374    6.8830 H   0  0  0  0  0
    8.3200   13.9559    5.8377 H   0  0  0  0  0
    7.7495   13.8572    3.4465 H   0  0  0  0  0
   10.4314   10.8883   -0.0153 H   0  0  0  0  0
   11.9466   12.1114   -1.4913 H   0  0  0  0  0
   11.8501   14.5850   -1.6298 H   0  0  0  0  0
   10.2009   15.8334   -0.2616 H   0  0  0  0  0
    8.6364   14.6286    1.2053 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 13 48  1  0  0  0
 14 15  2  0  0  0
 14 49  1  0  0  0
 15 50  1  0  0  0
 15 51  1  0  0  0
 16 21  1  0  0  0
 16 17  1  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 53  1  0  0  0
 17 54  1  0  0  0
 18 19  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
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 20 58  1  0  0  0
 21 59  1  0  0  0
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 22 23  1  0  0  0
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 22 62  1  0  0  0
 23 24  1  0  0  0
 23 63  1  0  0  0
 23 64  1  0  0  0
 24 31  1  0  0  0
 24 25  1  0  0  0
 24 65  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 66  1  0  0  0
 27 28  2  0  0  0
 27 67  1  0  0  0
 28 29  1  0  0  0
 28 68  1  0  0  0
 29 30  2  0  0  0
 29 69  1  0  0  0
 30 70  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 71  1  0  0  0
 33 34  2  0  0  0
 33 72  1  0  0  0
 34 35  1  0  0  0
 34 73  1  0  0  0
 35 36  2  0  0  0
 35 74  1  0  0  0
 36 75  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL183261

>  <PubChem CID>
44392196

>  <Formula>
C32H39N3O

>  <Molecular Weight>
481.684000

>  <IUPAC Name>
1-[1-(3,3-diphenylpropyl)piperidin-4-yl]-3-[(3-methylphenyl)methyl]-1-prop-2-enylurea

>  <XlogP>
6.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=CC(=CC=C1)CNC(=O)N(CC=C)C2CCN(CC2)CCC(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=CC=C1)CNC(=O)N(CC=C)C2CCN(CC2)CCC(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C32H39N3O/c1-3-20-35(32(36)33-25-27-12-10-11-26(2)24-27)30-17-21-34(22-18-30)23-19-31(28-13-6-4-7-14-28)29-15-8-5-9-16-29/h3-16,24,30-31H,1,17-23,25H2,2H3,(H,33,36)

>  <InChI Key>
ACQOHKAMPJYKEH-UHFFFAOYSA-N

