
 CHEMBL1258755

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.5421    2.3297   -3.4069 C   0  0  0  0  0
    0.8317    3.1498   -2.1418 C   0  0  0  0  0
    1.3951    2.2419   -1.0437 C   0  0  0  0  0
    1.6453    4.3381   -2.4653 N   0  0  0  0  0
    3.0288    4.0510   -2.8641 C   0  0  0  0  0
    3.6818    5.3128   -3.4282 C   0  0  0  0  0
    3.6307    6.4878   -2.4474 C   0  0  0  0  0
    2.2172    6.6589   -1.8845 C   0  0  0  0  0
    1.6337    5.3359   -1.3855 C   0  0  0  0  0
    4.5636    6.2232   -1.3881 O   0  0  0  0  0
    5.1463    7.2840   -0.7451 C   0  0  0  0  0
    4.8682    8.6354   -0.9678 C   0  0  0  0  0
    5.5454    9.6252   -0.2240 C   0  0  0  0  0
    6.4800    9.2502    0.7332 C   0  0  0  0  0
    6.7699    7.8963    0.9743 C   0  0  0  0  0
    6.0890    6.9310    0.2199 C   0  0  0  0  0
    6.9796   10.4187    1.3103 N   0  0  0  0  0
    7.9821   10.3500    2.3588 C   0  0  0  0  0
    8.6794   11.6306    2.7770 C   0  0  0  0  0
    7.6793   12.6644    3.2409 C   0  0  0  0  0
    7.1546   13.4076    2.1306 N   0  0  0  0  0
    6.4978   12.9482    1.0275 C   0  0  0  0  0
    6.0150   13.8073    0.2855 O   0  0  0  0  0
    6.3591   11.5277    0.7618 C   0  0  0  0  0
    5.4949   11.0346   -0.2096 C   0  0  0  0  0
    0.1689    2.9697   -4.2143 H   0  0  0  0  0
   -0.2286    1.5774   -3.2043 H   0  0  0  0  0
    1.4282    1.7993   -3.7704 H   0  0  0  0  0
   -0.1490    3.5071   -1.7990 H   0  0  0  0  0
    2.3535    1.7975   -1.3305 H   0  0  0  0  0
    0.7007    1.4185   -0.8406 H   0  0  0  0  0
    1.5337    2.7860   -0.1045 H   0  0  0  0  0
    3.0597    3.2920   -3.6525 H   0  0  0  0  0
    3.6192    3.6684   -2.0226 H   0  0  0  0  0
    4.7232    5.0871   -3.6870 H   0  0  0  0  0
    3.1681    5.5969   -4.3561 H   0  0  0  0  0
    3.9336    7.3734   -3.0170 H   0  0  0  0  0
    2.2128    7.3733   -1.0537 H   0  0  0  0  0
    1.5647    7.0670   -2.6666 H   0  0  0  0  0
    2.1921    4.9854   -0.5084 H   0  0  0  0  0
    0.6047    5.5281   -1.0581 H   0  0  0  0  0
    4.1348    8.9676   -1.6914 H   0  0  0  0  0
    7.4960    7.5888    1.7195 H   0  0  0  0  0
    6.3025    5.8782    0.3936 H   0  0  0  0  0
    8.7524    9.6481    2.0165 H   0  0  0  0  0
    7.4839    9.8997    3.2269 H   0  0  0  0  0
    9.3563   11.3910    3.6061 H   0  0  0  0  0
    9.2980   12.0180    1.9580 H   0  0  0  0  0
    6.8453   12.2228    3.7967 H   0  0  0  0  0
    8.1736   13.3918    3.8934 H   0  0  0  0  0
    7.1002   14.4164    2.2055 H   0  0  0  0  0
    4.8673   11.6571   -0.8376 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
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 11 12  2  0  0  0
 11 16  1  0  0  0
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 19 20  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1258755

>  <PubChem CID>
16679701

>  <Formula>
C20H27N3O2

>  <Molecular Weight>
341.455000

>  <IUPAC Name>
9-(1-propan-2-ylpiperidin-4-yl)oxy-2,3,4,5-tetrahydro-[1,4]diazepino[1,2-a]indol-1-one

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(C)N1CCC(CC1)OC2=CC3=C(C=C2)N4CCCNC(=O)C4=C3

>  <Isomeric SMILES>
CC(C)N1CCC(CC1)OC2=CC3=C(C=C2)N4CCCNC(=O)C4=C3

>  <InChI Std. ID>
InChI=1S/C20H27N3O2/c1-14(2)22-10-6-16(7-11-22)25-17-4-5-18-15(12-17)13-19-20(24)21-8-3-9-23(18)19/h4-5,12-14,16H,3,6-11H2,1-2H3,(H,21,24)

>  <InChI Key>
AKYDPJMTCVQONP-UHFFFAOYSA-N

