
 MLS000101323

 37 39  0  0  0  0  0  0  0  0999 V2000
    4.7848   -0.1595   -1.2280 C   0  0  0  0  0
    4.3980    0.8398   -2.3116 C   0  0  0  0  0
    4.8839    2.2761   -2.0446 C   0  0  0  0  0
    4.5959    3.1542   -3.2645 C   0  0  0  0  0
    4.0467    2.9780   -0.5724 S   0  0  0  0  0
    4.9607    4.4746   -0.3905 C   0  0  0  0  0
    6.2532    4.3535   -0.3163 N   0  0  0  0  0
    6.9296    5.5632   -0.1961 C   0  0  0  0  0
    6.2854    6.7603   -0.1693 C   0  0  0  0  0
    4.8726    6.8944   -0.2444 C   0  0  0  0  0
    4.3150    7.9861   -0.2311 O   0  0  0  0  0
    4.2221    5.6642   -0.3444 N   0  0  0  0  0
    2.7683    5.6922   -0.4282 C   0  0  0  0  0
    7.2335    7.7403   -0.0675 N   0  0  0  0  0
    8.4908    7.1677   -0.0298 C   0  0  0  0  0
    9.7528    7.7659    0.0608 C   0  0  0  0  0
   10.8682    6.9221    0.0828 C   0  0  0  0  0
   10.7264    5.5367    0.0185 C   0  0  0  0  0
    9.4585    4.9513   -0.0752 C   0  0  0  0  0
    8.3201    5.7784   -0.1022 C   0  0  0  0  0
    4.5058   -1.1718   -1.5384 H   0  0  0  0  0
    4.2748    0.0457   -0.2825 H   0  0  0  0  0
    5.8647   -0.1470   -1.0503 H   0  0  0  0  0
    3.3101    0.8190   -2.4546 H   0  0  0  0  0
    4.8376    0.4905   -3.2550 H   0  0  0  0  0
    5.9647    2.2507   -1.8669 H   0  0  0  0  0
    3.5217    3.2226   -3.4713 H   0  0  0  0  0
    5.0767    2.7372   -4.1565 H   0  0  0  0  0
    4.9867    4.1693   -3.1388 H   0  0  0  0  0
    2.4606    5.3058   -1.4051 H   0  0  0  0  0
    2.3623    6.7009   -0.3139 H   0  0  0  0  0
    2.3434    5.0637    0.3604 H   0  0  0  0  0
    7.0387    8.7323   -0.0304 H   0  0  0  0  0
    9.8700    8.8436    0.1119 H   0  0  0  0  0
   11.8635    7.3556    0.1523 H   0  0  0  0  0
   11.6086    4.9016    0.0407 H   0  0  0  0  0
    9.3490    3.8720   -0.1251 H   0  0  0  0  0
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  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
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  2 24  1  0  0  0
  2 25  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
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 19 37  1  0  0  0
M  END

>  <Chemical Name>
MLS000101323

>  <PubChem CID>
3254362

>  <Formula>
C15H17N3OS

>  <Molecular Weight>
287.381000

>  <IUPAC Name>
2-butan-2-ylsulfanyl-3-methyl-5H-pyrimido[5,4-b]indol-4-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCC(C)SC1=NC2=C(C(=O)N1C)NC3=CC=CC=C32

>  <Isomeric SMILES>
CCC(C)SC1=NC2=C(C(=O)N1C)NC3=CC=CC=C32

>  <InChI Std. ID>
InChI=1S/C15H17N3OS/c1-4-9(2)20-15-17-12-10-7-5-6-8-11(10)16-13(12)14(19)18(15)3/h5-9,16H,4H2,1-3H3

>  <InChI Key>
BQVFSSLPCMGBHL-UHFFFAOYSA-N

