
 CHEMBL481508

 52 54  0  0  0  0  0  0  0  0999 V2000
    3.2777    1.7645   -5.2703 C   0  0  0  0  0
    2.5868    2.3536   -4.0243 C   0  0  0  0  0
    2.2313    3.8242   -4.3289 C   0  0  0  0  0
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    3.4951    2.2328   -2.8154 C   0  0  0  0  0
    3.8251    1.0252   -2.3396 N   0  0  0  0  0
    4.6197    1.2532   -1.2348 O   0  0  0  0  0
    4.8161    2.5997   -1.0498 C   0  0  0  0  0
    4.0974    3.2467   -2.0327 C   0  0  0  0  0
    5.5295    3.1301   -0.0241 N   0  0  0  0  0
    6.6341    2.5623    0.3347 C   0  0  0  0  0
    7.4100    3.0536    1.4024 N   0  0  0  0  0
    8.4394    2.1810    1.9779 C   0  0  0  0  0
    9.0979    1.2049    0.9961 C   0  0  0  0  0
    9.9873    1.9363   -0.0405 C   0  0  0  0  0
   11.2924    2.4772    0.5457 C   0  0  0  0  0
   12.0760    1.3974    1.2818 C   0  0  0  0  0
   11.2270    0.7131    2.3463 C   0  0  0  0  0
    9.9383    0.1488    1.7519 C   0  0  0  0  0
    7.9365    0.5112    0.3069 C   0  0  0  0  0
    7.0840    1.4628   -0.3285 O   0  0  0  0  0
    7.1302    4.2654    2.0933 C   0  0  0  0  0
    7.4621    4.5438    3.7328 S   0  0  0  0  0
    6.5785    5.6327    1.1069 S   0  0  0  0  0
    4.9213    5.8515    1.8008 C   0  0  0  0  0
    3.5119    0.7015   -5.1377 H   0  0  0  0  0
    4.2203    2.2832   -5.4838 H   0  0  0  0  0
    2.6395    1.8523   -6.1576 H   0  0  0  0  0
    3.1268    4.4159   -4.5535 H   0  0  0  0  0
    1.7238    4.2975   -3.4798 H   0  0  0  0  0
    1.5633    3.9001   -5.1952 H   0  0  0  0  0
    1.4399    0.5215   -3.6233 H   0  0  0  0  0
    0.5844    1.6937   -4.6307 H   0  0  0  0  0
    0.7508    1.9739   -2.8891 H   0  0  0  0  0
    4.0245    4.3172   -2.1452 H   0  0  0  0  0
    9.2125    2.7967    2.4487 H   0  0  0  0  0
    7.9461    1.6180    2.7823 H   0  0  0  0  0
    9.4453    2.7630   -0.5152 H   0  0  0  0  0
   10.2426    1.2364   -0.8484 H   0  0  0  0  0
   11.9101    2.8857   -0.2625 H   0  0  0  0  0
   11.0810    3.3091    1.2266 H   0  0  0  0  0
   12.4292    0.6484    0.5623 H   0  0  0  0  0
   12.9662    1.8369    1.7454 H   0  0  0  0  0
   11.8023   -0.0993    2.8058 H   0  0  0  0  0
   10.9936    1.4236    3.1480 H   0  0  0  0  0
   10.2029   -0.6650    1.0638 H   0  0  0  0  0
    9.3457   -0.3092    2.5535 H   0  0  0  0  0
    8.2899   -0.1791   -0.4667 H   0  0  0  0  0
    7.3286   -0.0767    1.0064 H   0  0  0  0  0
    4.3311    6.4833    1.1311 H   0  0  0  0  0
    4.9757    6.3454    2.7749 H   0  0  0  0  0
    4.4077    4.8925    1.9130 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
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  3 29  1  0  0  0
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  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL481508

>  <PubChem CID>
44571679

>  <Formula>
C18H27N3O2S2

>  <Molecular Weight>
381.553000

>  <IUPAC Name>
methyl (3Z)-3-[(3-tert-butyl-1,2-oxazol-5-yl)imino]-2-oxa-4-azaspiro[5.5]undecane-4-carbodithioate

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C1=NOC(=C1)N=C2N(CC3(CCCCC3)CO2)C(=S)SC

>  <Isomeric SMILES>
CC(C)(C)C1=NOC(=C1)/N=C\2/N(CC3(CCCCC3)CO2)C(=S)SC

>  <InChI Std. ID>
InChI=1S/C18H27N3O2S2/c1-17(2,3)13-10-14(23-20-13)19-15-21(16(24)25-4)11-18(12-22-15)8-6-5-7-9-18/h10H,5-9,11-12H2,1-4H3/b19-15-

>  <InChI Key>
AASWZKUHCPCLMU-CYVLTUHYSA-N

