
 CHEMBL151356

 83 88  0  0  0  0  0  0  0  0999 V2000
    3.8233    3.0311    4.7944 C   0  0  0  0  0
    3.9861    2.6694    3.3412 C   0  0  0  0  0
    3.9086    1.5047    2.9615 O   0  0  0  0  0
    4.1994    3.7570    2.5221 N   0  0  0  0  0
    4.1449    3.7170    1.0417 C   0  0  0  0  0
    4.6138    5.1058    0.5045 C   0  0  0  0  0
    6.1330    5.3315    0.5844 C   0  0  0  0  0
    6.9526    4.2584   -0.0045 N   0  0  0  0  0
    6.5685    2.9859    0.6207 C   0  0  0  0  0
    5.0957    2.6461    0.4420 C   0  0  0  0  0
    6.8015    4.2659   -1.4867 C   0  0  0  0  0
    7.8325    5.2516   -2.0863 C   0  0  0  0  0
    8.5151    4.1509   -2.7954 N   0  0  0  0  0
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    9.8565    3.9175   -2.2469 C   0  0  0  0  0
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   11.3351    4.7524   -4.2884 C   0  0  0  0  0
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    9.9556    6.7861   -4.9999 C   0  0  0  0  0
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   11.0592    8.8883   -5.1098 O   0  0  0  0  0
   12.3655    7.0886   -4.5165 N   0  0  0  0  0
   12.5830    5.6444   -4.5548 C   0  0  0  0  0
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   13.2205   -0.9092   -5.6236 Cl  0  0  0  0  0
   10.7476    0.4324   -7.2542 Cl  0  0  0  0  0
    2.6685    3.5081    0.6198 C   0  0  0  0  0
    2.2443    2.3821   -0.1102 C   0  0  0  0  0
    0.9169    2.2360   -0.5211 C   0  0  0  0  0
   -0.0273    3.1998   -0.1888 C   0  0  0  0  0
    0.3544    4.3065    0.5615 C   0  0  0  0  0
    1.6854    4.4581    0.9644 C   0  0  0  0  0
    2.7583    3.1326    5.0206 H   0  0  0  0  0
    4.3351    3.9682    5.0316 H   0  0  0  0  0
    4.2558    2.2410    5.4148 H   0  0  0  0  0
    3.9990    4.6544    2.9424 H   0  0  0  0  0
    4.1300    5.9215    1.0590 H   0  0  0  0  0
    4.2899    5.2267   -0.5372 H   0  0  0  0  0
    6.3783    6.2937    0.1175 H   0  0  0  0  0
    6.4204    5.4456    1.6381 H   0  0  0  0  0
    7.1815    2.1605    0.2470 H   0  0  0  0  0
    6.8085    3.0343    1.6914 H   0  0  0  0  0
    4.9076    2.5393   -0.6343 H   0  0  0  0  0
    4.9187    1.6532    0.8657 H   0  0  0  0  0
    5.7859    4.3865   -1.8781 H   0  0  0  0  0
    8.4423    5.8239   -1.3762 H   0  0  0  0  0
    7.3763    5.9773   -2.7712 H   0  0  0  0  0
    6.9902    2.6497   -2.9764 H   0  0  0  0  0
    8.0552    2.3711   -1.6112 H   0  0  0  0  0
   10.1581    2.8893   -2.4808 H   0  0  0  0  0
    9.8532    3.9791   -1.1491 H   0  0  0  0  0
   11.8313    4.6950   -2.1649 H   0  0  0  0  0
   10.6520    5.9062   -2.5367 H   0  0  0  0  0
    9.3225    4.7467   -5.1864 H   0  0  0  0  0
   10.6025    5.2231   -6.2825 H   0  0  0  0  0
    9.3282    7.1533   -5.8211 H   0  0  0  0  0
    9.3852    6.9226   -4.0760 H   0  0  0  0  0
   12.9864    5.4152   -5.5500 H   0  0  0  0  0
   13.3738    5.4193   -3.8285 H   0  0  0  0  0
   14.1557    7.5583   -3.5680 H   0  0  0  0  0
   13.2613    8.9578   -4.1503 H   0  0  0  0  0
   14.5986    6.9055   -6.0040 H   0  0  0  0  0
   13.5233    9.7967   -6.5169 H   0  0  0  0  0
   14.2974    8.7058   -7.7485 H   0  0  0  0  0
   16.3859    8.5929   -6.3404 H   0  0  0  0  0
   15.6146    9.6921   -5.1125 H   0  0  0  0  0
   10.2980    2.9546   -6.2091 H   0  0  0  0  0
   14.0660    0.9474   -3.6896 H   0  0  0  0  0
   13.3264    3.2001   -3.1224 H   0  0  0  0  0
    2.9335    1.5839   -0.3761 H   0  0  0  0  0
    0.6243    1.3599   -1.0950 H   0  0  0  0  0
   -1.0590    3.0826   -0.5073 H   0  0  0  0  0
   -0.3852    5.0540    0.8348 H   0  0  0  0  0
    1.9424    5.3337    1.5543 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
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  7 49  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
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 36 37  2  0  0  0
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 41 83  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL151356

>  <PubChem CID>
44366988

>  <Formula>
C33H42Cl2N4O2

>  <Molecular Weight>
597.625000

>  <IUPAC Name>
N-[1-[1-[2-[1-(cyclopropylmethyl)-3-(3,4-dichlorophenyl)-6-oxopiperidin-3-yl]ethyl]azetidin-3-yl]-4-phenylpiperidin-4-yl]acetamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)NC1(CCN(CC1)C2CN(C2)CCC3(CCC(=O)N(C3)CC4CC4)C5=CC(=C(C=C5)Cl)Cl)C6=CC=CC=C6

>  <Isomeric SMILES>
CC(=O)NC1(CCN(CC1)C2CN(C2)CCC3(CCC(=O)N(C3)CC4CC4)C5=CC(=C(C=C5)Cl)Cl)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C33H42Cl2N4O2/c1-24(40)36-33(26-5-3-2-4-6-26)14-17-38(18-15-33)28-21-37(22-28)16-13-32(27-9-10-29(34)30(35)19-27)12-11-31(41)39(23-32)20-25-7-8-25/h2-6,9-10,19,25,28H,7-8,11-18,20-23H2,1H3,(H,36,40)

>  <InChI Key>
ASSBEMCEDOONKS-UHFFFAOYSA-N

