
 CHEMBL105527

 69 72  0  0  0  0  0  0  0  0999 V2000
    6.0779   -1.6925   -3.0369 C   0  0  0  0  0
    7.0578   -0.8711   -2.2521 C   0  0  0  0  0
    6.6592    0.3556   -1.6999 C   0  0  0  0  0
    7.5450    1.1399   -0.9546 C   0  0  0  0  0
    8.8387    0.6578   -0.7282 C   0  0  0  0  0
    9.2420   -0.5720   -1.2586 C   0  0  0  0  0
    8.3547   -1.3339   -2.0181 C   0  0  0  0  0
    7.2011    2.3977   -0.4088 N   0  0  0  0  0
    6.0568    3.1179   -0.6694 C   0  0  0  0  0
    5.1688    2.8116   -1.4524 O   0  0  0  0  0
    5.9979    4.2810    0.0544 N   0  0  0  0  0
    4.8673    5.2054   -0.0821 C   0  0  0  0  0
    3.8945    5.0289    1.0929 C   0  0  0  0  0
    2.7258    6.0233    1.0911 C   0  0  0  0  0
    1.8362    5.9578   -0.1267 C   0  0  0  0  0
    1.7941    7.0253   -1.0345 C   0  0  0  0  0
    0.9575    6.9762   -2.1516 C   0  0  0  0  0
    0.1500    5.8626   -2.3701 C   0  0  0  0  0
    0.1830    4.7955   -1.4749 C   0  0  0  0  0
    1.0229    4.8410   -0.3600 C   0  0  0  0  0
    5.4787    6.6205   -0.0984 C   0  0  0  0  0
    6.0618    7.0308    0.9144 O   0  0  0  0  0
    5.4135    7.3887   -1.2697 N   0  0  0  0  0
    5.2030    6.7777   -2.5859 C   0  0  0  0  0
    4.7778    7.7801   -3.6584 C   0  0  0  0  0
    5.6352    9.0472   -3.6997 C   0  0  0  0  0
    5.7601    9.6367   -2.2966 C   0  0  0  0  0
    6.2092    8.6131   -1.2599 C   0  0  0  0  0
    6.9977    8.7746   -4.3363 C   0  0  0  0  0
    7.5953    7.7131   -4.1686 O   0  0  0  0  0
    7.6252    9.8109   -5.2074 C   0  0  0  0  0
    7.3271   11.1731   -5.0946 C   0  0  0  0  0
    7.9636   12.0990   -5.9260 C   0  0  0  0  0
    8.8896   11.6697   -6.8762 C   0  0  0  0  0
    9.1868   10.3140   -6.9971 C   0  0  0  0  0
    8.5612    9.3876   -6.1618 C   0  0  0  0  0
    5.3039   -1.0590   -3.4841 H   0  0  0  0  0
    5.5950   -2.4255   -2.3837 H   0  0  0  0  0
    6.5793   -2.2168   -3.8566 H   0  0  0  0  0
    5.6360    0.6773   -1.8677 H   0  0  0  0  0
    9.5550    1.2322   -0.1471 H   0  0  0  0  0
   10.2515   -0.9356   -1.0835 H   0  0  0  0  0
    8.6788   -2.2881   -2.4269 H   0  0  0  0  0
    7.9146    2.8696    0.1240 H   0  0  0  0  0
    6.6909    4.4947    0.7562 H   0  0  0  0  0
    4.3272    4.9678   -0.9929 H   0  0  0  0  0
    4.4345    5.1378    2.0427 H   0  0  0  0  0
    3.5085    4.0010    1.0837 H   0  0  0  0  0
    3.1073    7.0436    1.2195 H   0  0  0  0  0
    2.1015    5.8351    1.9741 H   0  0  0  0  0
    2.4142    7.9054   -0.8783 H   0  0  0  0  0
    0.9326    7.8091   -2.8491 H   0  0  0  0  0
   -0.5062    5.8260   -3.2356 H   0  0  0  0  0
   -0.4479    3.9264   -1.6430 H   0  0  0  0  0
    1.0324    3.9994    0.3290 H   0  0  0  0  0
    4.4193    6.0219   -2.5442 H   0  0  0  0  0
    6.1270    6.2564   -2.8554 H   0  0  0  0  0
    4.7738    7.2834   -4.6361 H   0  0  0  0  0
    3.7411    8.0796   -3.4555 H   0  0  0  0  0
    5.1063    9.7601   -4.3447 H   0  0  0  0  0
    6.4560   10.4823   -2.2828 H   0  0  0  0  0
    4.7790   10.0298   -1.9985 H   0  0  0  0  0
    7.2565    8.3308   -1.4193 H   0  0  0  0  0
    6.1510    9.0813   -0.2699 H   0  0  0  0  0
    6.6205   11.5446   -4.3599 H   0  0  0  0  0
    7.7415   13.1593   -5.8289 H   0  0  0  0  0
    9.3838   12.3929   -7.5205 H   0  0  0  0  0
    9.9084    9.9764   -7.7370 H   0  0  0  0  0
    8.8049    8.3309   -6.2605 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
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
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 13 14  1  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
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 18 19  1  0  0  0
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 21 23  1  0  0  0
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 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
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 25 26  1  0  0  0
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 25 59  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 26 60  1  0  0  0
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 27 61  1  0  0  0
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 28 64  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 65  1  0  0  0
 33 34  2  0  0  0
 33 66  1  0  0  0
 34 35  1  0  0  0
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 35 36  2  0  0  0
 35 68  1  0  0  0
 36 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL105527

>  <PubChem CID>
44334434

>  <Formula>
C30H33N3O3

>  <Molecular Weight>
483.612000

>  <IUPAC Name>
1-[(2R)-1-(4-benzoylpiperidin-1-yl)-1-oxo-4-phenylbutan-2-yl]-3-(3-methylphenyl)urea

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC(=O)NC(CCC2=CC=CC=C2)C(=O)N3CCC(CC3)C(=O)C4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC(=O)N[C@H](CCC2=CC=CC=C2)C(=O)N3CCC(CC3)C(=O)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C30H33N3O3/c1-22-9-8-14-26(21-22)31-30(36)32-27(16-15-23-10-4-2-5-11-23)29(35)33-19-17-25(18-20-33)28(34)24-12-6-3-7-13-24/h2-14,21,25,27H,15-20H2,1H3,(H2,31,32,36)/t27-/m1/s1

>  <InChI Key>
AZOSVFXKJSCQGZ-HHHXNRCGSA-N

