
 CHEMBL75045

 35 37  0  0  0  0  0  0  0  0999 V2000
    0.9021    0.0516   -0.0830 C   0  0  0  0  0
    2.3383    0.0816    0.1823 N   0  0  0  0  0
    2.6514    0.0389    1.6142 C   0  0  0  0  0
    2.4230   -1.3305    2.2545 C   0  0  0  0  0
    3.1486   -2.4260    1.4771 C   0  0  0  0  0
    2.8649   -2.3630   -0.0213 C   0  0  0  0  0
    3.0737   -0.9474   -0.5597 C   0  0  0  0  0
    2.8131   -3.7884    2.0371 C   0  0  0  0  0
    1.6985   -4.2895    1.9546 O   0  0  0  0  0
    3.9624   -4.3127    2.5842 N   0  0  0  0  0
    4.9749   -3.4168    2.4031 C   0  0  0  0  0
    6.5486   -3.3393    2.9238 S   0  0  0  0  0
    4.5572   -2.3258    1.7048 O   0  0  0  0  0
    4.0148   -5.5956    3.2111 C   0  0  0  0  0
    2.8762   -6.1362    3.8346 C   0  0  0  0  0
    2.9062   -7.3919    4.4521 C   0  0  0  0  0
    4.0753   -8.1412    4.4531 C   0  0  0  0  0
    5.2110   -7.6367    3.8306 C   0  0  0  0  0
    5.1780   -6.3796    3.2138 C   0  0  0  0  0
    0.7096    0.1740   -1.1547 H   0  0  0  0  0
    0.4040    0.8887    0.4187 H   0  0  0  0  0
    0.4211   -0.8753    0.2446 H   0  0  0  0  0
    2.0712    0.7995    2.1518 H   0  0  0  0  0
    3.7020    0.3286    1.7484 H   0  0  0  0  0
    2.7834   -1.2951    3.2904 H   0  0  0  0  0
    1.3482   -1.5437    2.3037 H   0  0  0  0  0
    3.5328   -3.0449   -0.5634 H   0  0  0  0  0
    1.8405   -2.6929   -0.2330 H   0  0  0  0  0
    4.1434   -0.7027   -0.5244 H   0  0  0  0  0
    2.8044   -0.9132   -1.6226 H   0  0  0  0  0
    1.9409   -5.5839    3.8826 H   0  0  0  0  0
    2.0107   -7.7787    4.9328 H   0  0  0  0  0
    4.1003   -9.1174    4.9301 H   0  0  0  0  0
    6.1261   -8.2240    3.8118 H   0  0  0  0  0
    6.0807   -6.0689    2.6973 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 13  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 31  1  0  0  0
 16 17  2  0  0  0
 16 32  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 19  2  0  0  0
 18 34  1  0  0  0
 19 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL75045

>  <PubChem CID>
14956863

>  <Formula>
C14H16N2O2S

>  <Molecular Weight>
276.354000

>  <IUPAC Name>
8-methyl-3-phenyl-2-sulfanylidene-1-oxa-3,8-diazaspiro[4.5]decan-4-one

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCC2(CC1)C(=O)N(C(=S)O2)C3=CC=CC=C3

>  <Isomeric SMILES>
CN1CCC2(CC1)C(=O)N(C(=S)O2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C14H16N2O2S/c1-15-9-7-14(8-10-15)12(17)16(13(19)18-14)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3

>  <InChI Key>
HIKXZNWACRALGD-UHFFFAOYSA-N

