
 CHEMBL540365

 69 74  0  0  0  0  0  0  0  0999 V2000
    7.7608    1.9179    9.2758 C   0  0  0  0  0
    7.8839    3.3489    8.7838 C   0  0  0  0  0
    9.0665    3.5558    7.9612 N   0  0  0  0  0
    9.1020    3.3902    6.5896 C   0  0  0  0  0
   10.3769    3.7642    6.1630 C   0  0  0  0  0
   10.6683    3.7148    4.7767 C   0  0  0  0  0
    9.6977    3.2771    3.8579 C   0  0  0  0  0
    8.4434    2.8976    4.3279 C   0  0  0  0  0
    8.1237    2.9494    5.6903 C   0  0  0  0  0
   10.0487    3.2720    2.4882 N   0  0  0  0  0
    9.2909    2.7890    1.4238 C   0  0  0  0  0
    8.2244    2.1855    1.5109 O   0  0  0  0  0
    9.9324    3.0827    0.0565 C   0  0  0  0  0
   10.4787    1.8645   -0.5999 N   0  0  0  0  0
   11.5032    1.2437    0.2407 C   0  0  0  0  0
   12.1299    0.0317   -0.4271 C   0  0  0  0  0
   12.7820    0.3385   -1.7760 C   0  0  0  0  0
   11.8454    1.2019   -2.6497 C   0  0  0  0  0
   10.9867    2.2480   -1.9270 C   0  0  0  0  0
   14.2005    0.7591   -1.6481 N   0  0  0  0  0
   15.2923   -0.2102   -1.6841 C   0  0  0  0  0
   16.5876    0.3515   -1.7511 C   0  0  0  0  0
   16.7303    1.8298   -1.8380 C   0  0  0  0  0
   15.7480    2.4527   -1.0413 O   0  0  0  0  0
   14.4634    2.1015   -1.3074 C   0  0  0  0  0
   13.6112    2.9697   -1.1636 O   0  0  0  0  0
   17.7553   -0.4269   -1.8151 C   0  0  0  0  0
   17.6694   -1.8019   -1.8046 C   0  0  0  0  0
   16.4167   -2.3917   -1.7345 C   0  0  0  0  0
   15.2178   -1.6316   -1.6661 C   0  0  0  0  0
   13.9844   -2.4927   -1.5589 C   0  0  0  0  0
   11.1293    4.1258    7.3272 C   0  0  0  0  0
   12.4556    4.5636    7.5353 C   0  0  0  0  0
   12.9050    4.8285    8.8339 C   0  0  0  0  0
   12.0553    4.6645    9.9224 C   0  0  0  0  0
   10.7372    4.2366    9.7446 C   0  0  0  0  0
   10.2934    3.9749    8.4367 C   0  0  0  0  0
    6.8536    1.8016    9.8769 H   0  0  0  0  0
    8.6188    1.6372    9.8953 H   0  0  0  0  0
    7.7076    1.2132    8.4394 H   0  0  0  0  0
    7.9278    4.0450    9.6279 H   0  0  0  0  0
    7.0060    3.6311    8.1930 H   0  0  0  0  0
   11.6571    4.0150    4.4435 H   0  0  0  0  0
    7.6636    2.5611    3.6518 H   0  0  0  0  0
    7.1347    2.6494    6.0219 H   0  0  0  0  0
   10.9710    3.6237    2.2669 H   0  0  0  0  0
   10.7097    3.8501    0.1672 H   0  0  0  0  0
    9.1402    3.5194   -0.5649 H   0  0  0  0  0
   11.0442    0.8804    1.1679 H   0  0  0  0  0
   12.2749    1.9583    0.5423 H   0  0  0  0  0
   12.8527   -0.4059    0.2696 H   0  0  0  0  0
   11.3451   -0.7216   -0.5841 H   0  0  0  0  0
   12.8216   -0.5769   -2.3611 H   0  0  0  0  0
   12.4039    1.6747   -3.4669 H   0  0  0  0  0
   11.1381    0.5117   -3.1342 H   0  0  0  0  0
   11.5228    3.2006   -1.8891 H   0  0  0  0  0
   10.1189    2.4522   -2.5698 H   0  0  0  0  0
   17.7010    2.1515   -1.4456 H   0  0  0  0  0
   16.6530    2.1775   -2.8743 H   0  0  0  0  0
   18.7339    0.0458   -1.8762 H   0  0  0  0  0
   18.5655   -2.4136   -1.8506 H   0  0  0  0  0
   16.3761   -3.4808   -1.7240 H   0  0  0  0  0
   13.3787   -2.2213   -0.6964 H   0  0  0  0  0
   14.2406   -3.5467   -1.3930 H   0  0  0  0  0
   13.4048   -2.4757   -2.4853 H   0  0  0  0  0
   13.1294    4.6905    6.6934 H   0  0  0  0  0
   13.9272    5.1622    8.9921 H   0  0  0  0  0
   12.4194    4.8710   10.9262 H   0  0  0  0  0
   10.0854    4.1102   10.6031 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 16 51  1  0  0  0
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 17 18  1  0  0  0
 17 20  1  0  0  0
 17 53  1  0  0  0
 18 19  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 19 56  1  0  0  0
 19 57  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 30  1  0  0  0
 21 22  2  0  0  0
 22 27  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 58  1  0  0  0
 23 59  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 30  2  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 34 35  2  0  0  0
 34 67  1  0  0  0
 35 36  1  0  0  0
 35 68  1  0  0  0
 36 37  2  0  0  0
 36 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540365

>  <PubChem CID>
9984570

>  <Formula>
C30H32N4O3

>  <Molecular Weight>
496.611000

>  <IUPAC Name>
N-(9-ethylcarbazol-3-yl)-2-[4-(8-methyl-2-oxo-4H-3,1-benzoxazin-1-yl)piperidin-1-yl]acetamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN1C2=C(C=C(C=C2)NC(=O)CN3CCC(CC3)N4C5=C(COC4=O)C=CC=C5C)C6=CC=CC=C61

>  <Isomeric SMILES>
CCN1C2=C(C=C(C=C2)NC(=O)CN3CCC(CC3)N4C5=C(COC4=O)C=CC=C5C)C6=CC=CC=C61

>  <InChI Std. ID>
InChI=1S/C30H32N4O3/c1-3-33-26-10-5-4-9-24(26)25-17-22(11-12-27(25)33)31-28(35)18-32-15-13-23(14-16-32)34-29-20(2)7-6-8-21(29)19-37-30(34)36/h4-12,17,23H,3,13-16,18-19H2,1-2H3,(H,31,35)

>  <InChI Key>
XLPXBSOPPHZHDY-UHFFFAOYSA-N

