
 CHEMBL1914632

 71 74  0  0  0  0  0  0  0  0999 V2000
   11.2906   -0.0145    4.4101 C   0  0  0  0  0
    9.7737    0.0718    4.3259 C   0  0  0  0  0
    9.3029    1.5225    4.3956 C   0  0  0  0  0
    7.8240    1.6879    4.0653 C   0  0  0  0  0
    7.1170    0.7207    3.7861 O   0  0  0  0  0
    7.3231    2.9926    4.0767 N   0  0  0  0  0
    5.9860    3.2178    3.5254 C   0  0  0  0  0
    6.0168    3.4810    2.0125 C   0  0  0  0  0
    6.4715    4.8805    1.6379 C   0  0  0  0  0
    7.7208    5.3986    2.0278 C   0  0  0  0  0
    8.7222    4.6149    2.8442 C   0  0  0  0  0
    8.1671    4.1788    4.1993 C   0  0  0  0  0
    8.0787    6.6970    1.6307 C   0  0  0  0  0
    7.2234    7.4917    0.8592 C   0  0  0  0  0
    5.9933    6.9743    0.4596 C   0  0  0  0  0
    5.6258    5.6788    0.8442 C   0  0  0  0  0
    7.6919    8.8630    0.5075 C   0  0  0  0  0
    8.8090    9.2192    0.8852 O   0  0  0  0  0
    6.7865    9.7768   -0.3016 C   0  0  0  0  0
    7.4616   11.1342   -0.5124 C   0  0  0  0  0
    6.6409   12.0661   -1.4082 C   0  0  0  0  0
    7.2286   13.4146   -1.5257 N   0  0  0  0  0
    6.3261   14.2932   -2.2873 C   0  0  0  0  0
    6.8892   15.7129   -2.4192 C   0  0  0  0  0
    8.2848   15.7280   -3.0782 C   0  0  0  0  0
    9.1643   14.7966   -2.2228 C   0  0  0  0  0
    8.5719   13.3895   -2.1259 C   0  0  0  0  0
    8.3233   15.4358   -4.5847 C   0  0  0  0  0
    7.2103   15.6575   -5.4147 C   0  0  0  0  0
    7.2690   15.4232   -6.7942 C   0  0  0  0  0
    8.4500   14.9765   -7.3736 C   0  0  0  0  0
    9.5757   14.7755   -6.5862 C   0  0  0  0  0
    9.5141   15.0161   -5.2089 C   0  0  0  0  0
    8.5233   14.6906   -9.0675 Cl  0  0  0  0  0
   11.6138   -1.0595    4.4097 H   0  0  0  0  0
   11.6630    0.4604    5.3230 H   0  0  0  0  0
   11.7550    0.4830    3.5521 H   0  0  0  0  0
    9.3263   -0.5000    5.1473 H   0  0  0  0  0
    9.4420   -0.3964    3.3916 H   0  0  0  0  0
    9.8813    2.1111    3.6763 H   0  0  0  0  0
    9.4871    1.9089    5.4035 H   0  0  0  0  0
    5.5202    4.0501    4.0674 H   0  0  0  0  0
    5.3696    2.3317    3.7155 H   0  0  0  0  0
    6.6580    2.7538    1.4993 H   0  0  0  0  0
    5.0009    3.3218    1.6289 H   0  0  0  0  0
    9.0655    3.7609    2.2483 H   0  0  0  0  0
    9.6082    5.2344    3.0311 H   0  0  0  0  0
    8.9981    3.9641    4.8764 H   0  0  0  0  0
    7.5819    4.9760    4.6740 H   0  0  0  0  0
    9.0467    7.1000    1.9302 H   0  0  0  0  0
    5.3031    7.5485   -0.1507 H   0  0  0  0  0
    4.6623    5.2923    0.5143 H   0  0  0  0  0
    5.8420    9.9133    0.2350 H   0  0  0  0  0
    6.5939    9.3073   -1.2729 H   0  0  0  0  0
    8.4461   10.9550   -0.9593 H   0  0  0  0  0
    7.6331   11.6115    0.4612 H   0  0  0  0  0
    5.6394   12.1559   -0.9680 H   0  0  0  0  0
    6.5178   11.6105   -2.3991 H   0  0  0  0  0
    5.3642   14.3637   -1.7641 H   0  0  0  0  0
    6.1218   13.8749   -3.2804 H   0  0  0  0  0
    6.1769   16.3554   -2.9460 H   0  0  0  0  0
    6.9743   16.1461   -1.4121 H   0  0  0  0  0
    8.6826   16.7473   -2.9761 H   0  0  0  0  0
   10.1951   14.7411   -2.5847 H   0  0  0  0  0
    9.2416   15.2149   -1.2090 H   0  0  0  0  0
    8.5509   12.9112   -3.1130 H   0  0  0  0  0
    9.2593   12.8129   -1.4988 H   0  0  0  0  0
    6.2700   16.0256   -5.0153 H   0  0  0  0  0
    6.3894   15.6007   -7.4072 H   0  0  0  0  0
   10.5087   14.4421   -7.0327 H   0  0  0  0  0
   10.4296   14.8755   -4.6409 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
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  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
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  8 45  1  0  0  0
  9 10  2  0  0  0
  9 16  1  0  0  0
 10 11  1  0  0  0
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 19 20  1  0  0  0
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 27 67  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 68  1  0  0  0
 30 31  2  0  0  0
 30 69  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 70  1  0  0  0
 33 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1914632

>  <PubChem CID>
57392824

>  <Formula>
C29H37ClN2O2

>  <Molecular Weight>
481.077000

>  <IUPAC Name>
1-(3-butanoyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-[4-(4-chlorophenyl)piperidin-1-yl]butan-1-one

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCCC(=O)N1CCC2=C(CC1)C=C(C=C2)C(=O)CCCN3CCC(CC3)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CCCC(=O)N1CCC2=C(CC1)C=C(C=C2)C(=O)CCCN3CCC(CC3)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C29H37ClN2O2/c1-2-4-29(34)32-19-14-23-6-7-26(21-25(23)15-20-32)28(33)5-3-16-31-17-12-24(13-18-31)22-8-10-27(30)11-9-22/h6-11,21,24H,2-5,12-20H2,1H3

>  <InChI Key>
FIXYNOHWROJUQQ-UHFFFAOYSA-N

