
 MOLINDONE

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.9714   -0.6427   -1.1712 C   0  0  0  0  0
    2.2599    0.0329    0.1606 C   0  0  0  0  0
    2.6874    1.4596   -0.0054 C   0  0  0  0  0
    1.8517    2.5672   -0.0972 C   0  0  0  0  0
    2.6357    3.6861   -0.2486 N   0  0  0  0  0
    3.9494    3.3204   -0.2248 C   0  0  0  0  0
    4.0245    1.9518   -0.0742 C   0  0  0  0  0
    5.3137    1.2748    0.0042 C   0  0  0  0  0
    5.4016    0.0478   -0.0124 O   0  0  0  0  0
    6.5717    2.1666    0.0437 C   0  0  0  0  0
    6.2754    3.6314    0.4551 C   0  0  0  0  0
    5.1039    4.2466   -0.3236 C   0  0  0  0  0
    7.5715    1.5012    1.0136 C   0  0  0  0  0
    8.8537    2.2129    1.1863 N   0  0  0  0  0
    9.6456    1.5992    2.2830 C   0  0  0  0  0
   10.2603    0.2331    1.9258 C   0  0  0  0  0
   11.0683    0.3176    0.7454 O   0  0  0  0  0
   10.3063    0.8229   -0.3581 C   0  0  0  0  0
    9.6958    2.1972   -0.0319 C   0  0  0  0  0
    0.3684    2.6585   -0.0477 C   0  0  0  0  0
    1.6668   -1.6819   -1.0112 H   0  0  0  0  0
    2.8558   -0.6416   -1.8172 H   0  0  0  0  0
    1.1639   -0.1324   -1.7075 H   0  0  0  0  0
    3.0278   -0.5333    0.6980 H   0  0  0  0  0
    1.3616   -0.0097    0.7880 H   0  0  0  0  0
    2.2889    4.6334   -0.3421 H   0  0  0  0  0
    6.9677    2.1632   -0.9795 H   0  0  0  0  0
    7.1656    4.2534    0.3035 H   0  0  0  0  0
    6.0415    3.6668    1.5280 H   0  0  0  0  0
    5.3804    4.3787   -1.3761 H   0  0  0  0  0
    4.8583    5.2320    0.0863 H   0  0  0  0  0
    7.7417    0.4626    0.7083 H   0  0  0  0  0
    7.0778    1.4434    1.9943 H   0  0  0  0  0
    9.0405    1.5145    3.1936 H   0  0  0  0  0
   10.4613    2.2929    2.5246 H   0  0  0  0  0
   10.9074   -0.1031    2.7425 H   0  0  0  0  0
    9.4922   -0.5355    1.7832 H   0  0  0  0  0
   10.9879    0.9183   -1.2093 H   0  0  0  0  0
    9.5394    0.0910   -0.6352 H   0  0  0  0  0
   10.5187    2.9049    0.1374 H   0  0  0  0  0
    9.1483    2.5840   -0.8970 H   0  0  0  0  0
    0.0235    3.6946   -0.1221 H   0  0  0  0  0
   -0.0047    2.2465    0.8956 H   0  0  0  0  0
   -0.0765    2.0919   -0.8715 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 11 29  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
M  END

>  <Chemical Name>
MOLINDONE

>  <PubChem CID>
23897

>  <Formula>
C16H24N2O2

>  <Molecular Weight>
276.380000

>  <IUPAC Name>
3-ethyl-2-methyl-5-(morpholin-4-ylmethyl)-1,5,6,7-tetrahydroindol-4-one

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C

>  <Isomeric SMILES>
CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C

>  <InChI Std. ID>
InChI=1S/C16H24N2O2/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18/h12,17H,3-10H2,1-2H3

>  <InChI Key>
KLPWJLBORRMFGK-UHFFFAOYSA-N

