
 CHEMBL32740

 52 56  0  0  0  0  0  0  0  0999 V2000
    6.8655   -8.2036   -0.7729 C   0  0  0  0  0
    6.9540   -6.8501   -1.3733 C   0  0  0  0  0
    8.0302   -6.1771   -1.9146 C   0  0  0  0  0
    7.5783   -4.9028   -2.3552 C   0  0  0  0  0
    6.2169   -4.8286   -2.0623 C   0  0  0  0  0
    5.8611   -6.0258   -1.4830 N   0  0  0  0  0
    5.4368   -3.7054   -2.3585 C   0  0  0  0  0
    6.0775   -2.6178   -2.9594 C   0  0  0  0  0
    7.4458   -2.6547   -3.2507 C   0  0  0  0  0
    8.2019   -3.8067   -2.9832 C   0  0  0  0  0
    8.0451   -1.4854   -3.9424 C   0  0  0  0  0
    7.3954   -0.9915   -4.8646 O   0  0  0  0  0
    9.3051   -1.0029   -3.5545 N   0  0  0  0  0
    9.8246   -1.1387   -2.1974 C   0  0  0  0  0
   11.3387   -1.2470   -2.2340 C   0  0  0  0  0
   11.9895   -0.0084   -2.8678 C   0  0  0  0  0
   11.2959    0.3886   -4.1903 C   0  0  0  0  0
    9.7808    0.1772   -4.2708 C   0  0  0  0  0
   12.2323    1.0522   -1.8469 N   0  0  0  0  0
   13.3734    0.9366   -0.9786 C   0  0  0  0  0
   14.5036    0.1541   -1.2567 C   0  0  0  0  0
   15.5767    0.0908   -0.3590 C   0  0  0  0  0
   15.5317    0.7937    0.8388 C   0  0  0  0  0
   14.4138    1.5630    1.1378 C   0  0  0  0  0
   13.3493    1.6420    0.2272 C   0  0  0  0  0
   12.1109    2.3897    0.5699 C   0  0  0  0  0
   11.5236    2.9333   -0.6022 O   0  0  0  0  0
   11.2945    2.0720   -1.6333 C   0  0  0  0  0
   10.3171    2.2721   -2.3430 O   0  0  0  0  0
    7.6291   -8.3277    0.0016 H   0  0  0  0  0
    7.0241   -8.9692   -1.5388 H   0  0  0  0  0
    5.8875   -8.3788   -0.3131 H   0  0  0  0  0
    9.0397   -6.5601   -1.9863 H   0  0  0  0  0
    4.9238   -6.2563   -1.1829 H   0  0  0  0  0
    4.3736   -3.6745   -2.1417 H   0  0  0  0  0
    5.4966   -1.7330   -3.2162 H   0  0  0  0  0
    9.2505   -3.8587   -3.2566 H   0  0  0  0  0
    9.4122   -2.0078   -1.6843 H   0  0  0  0  0
    9.4968   -0.2662   -1.6209 H   0  0  0  0  0
   11.7238   -1.4242   -1.2234 H   0  0  0  0  0
   11.6111   -2.1273   -2.8324 H   0  0  0  0  0
   12.9787   -0.3149   -3.2149 H   0  0  0  0  0
   11.5595    1.4092   -4.4914 H   0  0  0  0  0
   11.7249   -0.2615   -4.9680 H   0  0  0  0  0
    9.2194    1.0343   -3.8907 H   0  0  0  0  0
    9.5034    0.0939   -5.3294 H   0  0  0  0  0
   14.6177   -0.4039   -2.1789 H   0  0  0  0  0
   16.4515   -0.5078   -0.6029 H   0  0  0  0  0
   16.3627    0.7397    1.5374 H   0  0  0  0  0
   14.3718    2.0987    2.0838 H   0  0  0  0  0
   11.3869    1.7359    1.0713 H   0  0  0  0  0
   12.3331    3.2271    1.2392 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 37  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
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 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 18 46  1  0  0  0
 19 28  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
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 25 26  1  0  0  0
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 28 29  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL32740

>  <PubChem CID>
44279329

>  <Formula>
C23H23N3O3

>  <Molecular Weight>
389.455000

>  <IUPAC Name>
1-[1-(2-methyl-1H-indole-5-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC2=C(N1)C=CC(=C2)C(=O)N3CCC(CC3)N4C5=CC=CC=C5COC4=O

>  <Isomeric SMILES>
CC1=CC2=C(N1)C=CC(=C2)C(=O)N3CCC(CC3)N4C5=CC=CC=C5COC4=O

>  <InChI Std. ID>
InChI=1S/C23H23N3O3/c1-15-12-18-13-16(6-7-20(18)24-15)22(27)25-10-8-19(9-11-25)26-21-5-3-2-4-17(21)14-29-23(26)28/h2-7,12-13,19,24H,8-11,14H2,1H3

>  <InChI Key>
CBFKPANXJWRIIF-UHFFFAOYSA-N

