
 CHEMBL198216

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.7640    0.1727   -1.8684 C   0  0  0  0  0
    3.1101    0.0255   -1.1718 C   0  0  0  0  0
    3.1949   -1.3082   -0.4284 C   0  0  0  0  0
    2.5798   -2.3240   -0.7399 O   0  0  0  0  0
    4.1291   -1.3239    0.5716 N   0  0  0  0  0
    4.8035   -0.1622    0.9633 C   0  0  0  0  0
    4.4094    1.1025    0.4634 C   0  0  0  0  0
    3.2965    1.1720   -0.3479 O   0  0  0  0  0
    5.0676    2.2962    0.8666 C   0  0  0  0  0
    6.1636    2.1074    1.7425 C   0  0  0  0  0
    6.5381    0.8557    2.2500 C   0  0  0  0  0
    5.8487   -0.2830    1.8695 C   0  0  0  0  0
    4.7579    3.6077    0.4152 N   0  0  0  0  0
    4.9268    4.6947    1.4157 C   0  0  0  0  0
    4.7056    6.0979    0.8082 C   0  0  0  0  0
    3.4241    6.2804    0.0998 N   0  0  0  0  0
    3.3882    5.2474   -0.9592 C   0  0  0  0  0
    3.5873    3.7880   -0.4798 C   0  0  0  0  0
    2.2448    6.1793    0.9782 C   0  0  0  0  0
    2.1928    7.2763    2.0484 C   0  0  0  0  0
    0.9298    7.1539    2.9053 C   0  0  0  0  0
    0.9109    8.1660    4.0068 C   0  0  0  0  0
    1.4462    8.0088    5.2709 C   0  0  0  0  0
    1.2442    9.1675    5.9704 N   0  0  0  0  0
    0.5819   10.0857    5.1903 C   0  0  0  0  0
    0.1723   11.3916    5.4851 C   0  0  0  0  0
   -0.4904   12.1046    4.4819 C   0  0  0  0  0
   -0.7306   11.5331    3.2348 C   0  0  0  0  0
   -0.3115   10.2271    2.9565 C   0  0  0  0  0
    0.3567    9.4848    3.9516 C   0  0  0  0  0
    1.5876   -0.6383   -2.5819 H   0  0  0  0  0
    1.7096    1.1270   -2.4035 H   0  0  0  0  0
    0.9467    0.1699   -1.1383 H   0  0  0  0  0
    3.8949    0.0218   -1.9406 H   0  0  0  0  0
    4.3124   -2.2132    1.0158 H   0  0  0  0  0
    6.7860    2.9427    2.0474 H   0  0  0  0  0
    7.3797    0.7814    2.9342 H   0  0  0  0  0
    6.1467   -1.2496    2.2639 H   0  0  0  0  0
    5.9437    4.7176    1.8169 H   0  0  0  0  0
    4.2408    4.5330    2.2562 H   0  0  0  0  0
    4.8359    6.8602    1.5833 H   0  0  0  0  0
    5.5167    6.2956    0.0931 H   0  0  0  0  0
    2.4476    5.3197   -1.5197 H   0  0  0  0  0
    4.1761    5.4831   -1.6878 H   0  0  0  0  0
    2.6723    3.4685    0.0330 H   0  0  0  0  0
    3.7244    3.1945   -1.3909 H   0  0  0  0  0
    2.1806    5.1998    1.4656 H   0  0  0  0  0
    1.3444    6.2779    0.3577 H   0  0  0  0  0
    2.2272    8.2642    1.5717 H   0  0  0  0  0
    3.0645    7.2094    2.7091 H   0  0  0  0  0
    0.8752    6.1486    3.3427 H   0  0  0  0  0
    0.0379    7.2684    2.2778 H   0  0  0  0  0
    1.9599    7.1733    5.7273 H   0  0  0  0  0
    1.5403    9.3336    6.9219 H   0  0  0  0  0
    0.3599   11.8405    6.4547 H   0  0  0  0  0
   -0.8220   13.1214    4.6789 H   0  0  0  0  0
   -1.2466   12.1049    2.4678 H   0  0  0  0  0
   -0.5003    9.7927    1.9795 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2  8  1  0  0  0
  2 34  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
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 11 12  2  0  0  0
 11 37  1  0  0  0
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 13 14  1  0  0  0
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 29 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL198216

>  <PubChem CID>
11574985

>  <Formula>
C24H28N4O2

>  <Molecular Weight>
404.514000

>  <IUPAC Name>
(2R)-8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2-methyl-4H-1,4-benzoxazin-3-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1C(=O)NC2=C(O1)C(=CC=C2)N3CCN(CC3)CCCC4=CNC5=CC=CC=C54

>  <Isomeric SMILES>
C[C@@H]1C(=O)NC2=C(O1)C(=CC=C2)N3CCN(CC3)CCCC4=CNC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C24H28N4O2/c1-17-24(29)26-21-9-4-10-22(23(21)30-17)28-14-12-27(13-15-28)11-5-6-18-16-25-20-8-3-2-7-19(18)20/h2-4,7-10,16-17,25H,5-6,11-15H2,1H3,(H,26,29)/t17-/m1/s1

>  <InChI Key>
DXVUFDJAEHWWRG-QGZVFWFLSA-N

