
 CHEMBL540365

 71 75  0  0  0  0  0  0  0  0999 V2000
    0.9683    2.0556    5.3413 C   0  0  0  0  0
    2.4583    1.8692    5.6182 C   0  0  0  0  0
    3.2909    2.9533    5.0606 N   0  0  0  0  0
    4.2657    2.8224    4.1185 C   0  0  0  0  0
    4.8843    4.0306    3.8784 C   0  0  0  0  0
    5.9596    4.1466    2.9848 C   0  0  0  0  0
    6.4336    2.9760    2.3287 C   0  0  0  0  0
    5.7379    1.7468    2.5519 C   0  0  0  0  0
    4.6625    1.6697    3.4457 C   0  0  0  0  0
    7.5979    3.0677    1.4741 N   0  0  0  0  0
    8.3778    2.0043    1.0748 C   0  0  0  0  0
    8.1469    0.8762    1.4739 O   0  0  0  0  0
    9.5849    2.2290    0.1697 C   0  0  0  0  0
   10.2777    0.9675   -0.2495 N   0  0  0  0  0
   11.5307    1.3106   -0.9750 C   0  0  0  0  0
   12.2407    0.0581   -1.5493 C   0  0  0  0  0
   11.3689   -0.7734   -2.5183 C   0  0  0  0  0
   10.1029   -1.0958   -1.6788 C   0  0  0  0  0
    9.3917    0.1618   -1.1168 C   0  0  0  0  0
   11.2110   -0.1053   -3.8819 N   0  0  0  0  0
   12.3432    0.1516   -4.7561 C   0  0  0  0  0
   12.1647    1.1004   -5.8173 C   0  0  0  0  0
   10.8325    1.7137   -6.0807 C   0  0  0  0  0
    9.8257    1.1300   -5.3789 O   0  0  0  0  0
    9.9445    0.2578   -4.3265 C   0  0  0  0  0
    8.9345   -0.1578   -3.8580 O   0  0  0  0  0
   13.1983    1.4368   -6.6976 C   0  0  0  0  0
   14.4199    0.8082   -6.6131 C   0  0  0  0  0
   14.6263   -0.1714   -5.6740 C   0  0  0  0  0
   13.6237   -0.5423   -4.7464 C   0  0  0  0  0
   13.9626   -1.7191   -3.8639 C   0  0  0  0  0
    4.2533    4.9568    4.6865 C   0  0  0  0  0
    4.4577    6.3257    4.8576 C   0  0  0  0  0
    3.6520    7.0043    5.7911 C   0  0  0  0  0
    2.6785    6.3045    6.5379 C   0  0  0  0  0
    2.4957    4.9220    6.3540 C   0  0  0  0  0
    3.2922    4.2686    5.4063 C   0  0  0  0  0
    1.1422    0.8938   -2.8676 Cl  0  0  0  0  0
    0.4224    1.1594    5.7097 H   0  0  0  0  0
    0.7873    2.1619    4.2517 H   0  0  0  0  0
    0.5524    2.9346    5.8669 H   0  0  0  0  0
    2.7406    0.8960    5.1734 H   0  0  0  0  0
    2.6342    1.7868    6.7124 H   0  0  0  0  0
    6.4445    5.1038    2.8356 H   0  0  0  0  0
    6.0008    0.8358    2.0490 H   0  0  0  0  0
    4.1756    0.7198    3.5988 H   0  0  0  0  0
    7.9006    4.0121    1.1864 H   0  0  0  0  0
   10.2884    2.8830    0.7289 H   0  0  0  0  0
    9.2516    2.7916   -0.7332 H   0  0  0  0  0
   12.2310    1.7952   -0.2552 H   0  0  0  0  0
   11.3277    2.0260   -1.8021 H   0  0  0  0  0
   13.1995    0.3881   -2.0262 H   0  0  0  0  0
   12.5240   -0.5821   -0.6835 H   0  0  0  0  0
   11.8056   -1.7666   -2.6859 H   0  0  0  0  0
    9.4054   -1.7526   -2.2454 H   0  0  0  0  0
   10.4138   -1.7039   -0.8028 H   0  0  0  0  0
    8.5247   -0.2238   -0.5464 H   0  0  0  0  0
    8.9737    0.8277   -1.8876 H   0  0  0  0  0
   10.8463    2.8156   -5.9092 H   0  0  0  0  0
   10.5988    1.5358   -7.1516 H   0  0  0  0  0
   13.0317    2.1648   -7.4763 H   0  0  0  0  0
   15.2042    1.0595   -7.3143 H   0  0  0  0  0
   15.5804   -0.6938   -5.6752 H   0  0  0  0  0
   14.0263   -1.4755   -2.7915 H   0  0  0  0  0
   13.2303   -2.5444   -4.0627 H   0  0  0  0  0
   14.9507   -2.1697   -4.1292 H   0  0  0  0  0
    5.2118    6.8558    4.2912 H   0  0  0  0  0
    3.7827    8.0680    5.9443 H   0  0  0  0  0
    2.0701    6.8352    7.2597 H   0  0  0  0  0
    1.7591    4.3965    6.9415 H   0  0  0  0  0
    2.5032    0.7141   -2.7799 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  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 44  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
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 14 19  1  0  0  0
 14 15  1  0  0  0
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 17 18  1  0  0  0
 17 20  1  0  0  0
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 18 19  1  0  0  0
 18 55  1  0  0  0
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 19 57  1  0  0  0
 19 58  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 59  1  0  0  0
 23 60  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 61  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 31  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 34 35  2  0  0  0
 34 68  1  0  0  0
 35 36  1  0  0  0
 35 69  1  0  0  0
 36 37  2  0  0  0
 36 70  1  0  0  0
 38 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL540365

>  <PubChem CID>
9984569

>  <Formula>
C30H33ClN4O3

>  <Molecular Weight>
533.069000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <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.Cl

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

>  <InChI Std. ID>
InChI=1S/C30H32N4O3.ClH/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);1H

>  <InChI Key>
CNXFIQMJGLUHCF-UHFFFAOYSA-N

