Mrv0541 09211104522D          

 36 37  0  0  1  0            999 V2000
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    0.9807   -0.1341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2526    0.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407   -0.9495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5004   -1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1351   -2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9106   -1.6699    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9094   -2.4949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6411   -2.0402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9362   -1.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9087   -2.8206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -3.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5571   -3.2841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6343   -4.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0923   -4.8449    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3600   -5.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276   -6.4057    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5104   -0.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425    1.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1435    1.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4861    1.1172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3753    0.9372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5148   -0.3746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -0.3474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1756   -0.5730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7728   -1.9906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869   -2.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0227   -2.6400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8944   -3.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6804   -2.4841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5596   -2.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8709   -1.4718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -0.7780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5314   -4.3052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1237   -4.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  4 10  1  0  0  0  0
  9 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 24  1  6  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  1  1  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <DATABASE_NAME>
t3db

> <DATABASE_ID>
T3D1677

> <SMILES>
CC1(C)[C@@H]2CC[C@]1(C)[C@H](C2)OC(=O)CSC#N

> <INCHI_IDENTIFIER>
InChI=1S/C13H19NO2S/c1-12(2)9-4-5-13(12,3)10(6-9)16-11(15)7-17-8-14/h9-10H,4-7H2,1-3H3/t9-,10+,13-/m1/s1

> <INCHI_KEY>
InChIKey=IXEVGHXRXDBAOB-GBIKHYSHSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
40.30078228339383

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
253.113649547

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C13H19NO2S

> <JCHEM_IUPAC>
(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-(cyanosulfanyl)acetate

> <JCHEM_LOGP>
2.713340529

> <JCHEM_MASS>
253.36

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
68.05250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl 2-(cyanosulfanyl)acetate

$$$$