
 CHEMBL1076868

 58 60  0  0  0  0  0  0  0  0999 V2000
    1.6221    4.0958    0.0255 C   0  0  0  0  0
    2.8537    3.9978   -0.8610 C   0  0  0  0  0
    3.5496    2.6433   -0.7024 C   0  0  0  0  0
    4.7357    2.4736   -1.6538 C   0  0  0  0  0
    5.7918    3.4337   -1.4060 N   0  0  0  0  0
    6.6980    3.2548   -0.3912 C   0  0  0  0  0
    6.7071    2.2325    0.2901 O   0  0  0  0  0
    7.5938    4.2995   -0.1971 N   0  0  0  0  0
    8.3892    4.2867    1.0219 C   0  0  0  0  0
    7.7632    5.1461    2.1211 C   0  0  0  0  0
    7.9608    6.6545    1.9066 C   0  0  0  0  0
    7.1834    7.3587    0.8770 N   0  0  0  0  0
    6.5563    6.5407   -0.1674 C   0  0  0  0  0
    7.5351    5.5904   -0.8806 C   0  0  0  0  0
    6.3291    8.4532    1.4142 C   0  0  0  0  0
    6.2257    9.6898    0.4936 C   0  0  0  0  0
    5.4218   10.7801    0.8842 C   0  0  0  0  0
    5.3197   11.9270    0.0933 C   0  0  0  0  0
    6.0306   12.0160   -1.0992 C   0  0  0  0  0
    6.8580   10.9676   -1.4898 C   0  0  0  0  0
    6.9674    9.8241   -0.6930 C   0  0  0  0  0
    4.9803    7.9537    1.9558 C   0  0  0  0  0
    4.8606    7.5754    3.3040 C   0  0  0  0  0
    3.6465    7.1067    3.8116 C   0  0  0  0  0
    2.5329    7.0097    2.9814 C   0  0  0  0  0
    2.6305    7.3811    1.6433 C   0  0  0  0  0
    3.8443    7.8444    1.1325 C   0  0  0  0  0
    1.1331    5.0651   -0.1112 H   0  0  0  0  0
    1.8903    3.9948    1.0820 H   0  0  0  0  0
    0.8969    3.3143   -0.2221 H   0  0  0  0  0
    3.5410    4.8106   -0.6014 H   0  0  0  0  0
    2.5565    4.1450   -1.9057 H   0  0  0  0  0
    2.8286    1.8419   -0.9037 H   0  0  0  0  0
    3.8805    2.5237    0.3361 H   0  0  0  0  0
    4.4155    2.6080   -2.6925 H   0  0  0  0  0
    5.1451    1.4621   -1.5556 H   0  0  0  0  0
    5.6127    4.3683   -1.7248 H   0  0  0  0  0
    9.4013    4.6311    0.7782 H   0  0  0  0  0
    8.4922    3.2605    1.3914 H   0  0  0  0  0
    6.7007    4.9105    2.2544 H   0  0  0  0  0
    8.2594    4.8842    3.0647 H   0  0  0  0  0
    7.8273    7.1293    2.8864 H   0  0  0  0  0
    9.0190    6.8275    1.6705 H   0  0  0  0  0
    5.7158    5.9640    0.2352 H   0  0  0  0  0
    6.1414    7.1957   -0.9411 H   0  0  0  0  0
    7.2239    5.4438   -1.9197 H   0  0  0  0  0
    8.5456    6.0147   -0.9345 H   0  0  0  0  0
    6.8669    8.8876    2.2712 H   0  0  0  0  0
    4.8630   10.7423    1.8180 H   0  0  0  0  0
    4.6874   12.7512    0.4135 H   0  0  0  0  0
    5.9506   12.9067   -1.7163 H   0  0  0  0  0
    7.4288   11.0409   -2.4116 H   0  0  0  0  0
    7.6494    9.0400   -1.0126 H   0  0  0  0  0
    5.7157    7.6439    3.9723 H   0  0  0  0  0
    3.5711    6.8168    4.8564 H   0  0  0  0  0
    1.5892    6.6442    3.3772 H   0  0  0  0  0
    1.7619    7.3083    0.9945 H   0  0  0  0  0
    3.8981    8.1260    0.0828 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
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 10 41  1  0  0  0
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 12 15  1  0  0  0
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 14 46  1  0  0  0
 14 47  1  0  0  0
 15 22  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
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 27 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1076868

>  <PubChem CID>
45277090

>  <Formula>
C23H31N3O

>  <Molecular Weight>
365.521000

>  <IUPAC Name>
4-benzhydryl-N-butyl-1,4-diazepane-1-carboxamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCCNC(=O)N1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3

>  <Isomeric SMILES>
CCCCNC(=O)N1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H31N3O/c1-2-3-15-24-23(27)26-17-10-16-25(18-19-26)22(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,22H,2-3,10,15-19H2,1H3,(H,24,27)

>  <InChI Key>
FFHUYSBLLHFVAT-UHFFFAOYSA-N

