Mrv1652303202019002D          

 17 18  0  0  1  0            999 V2000
    1.6436    0.3570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
  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
M  END
> <DATABASE_ID>
CDB000617

> <DATABASE_NAME>
CDB

> <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>
IXEVGHXRXDBAOB-GBIKHYSHSA-N

> <FORMULA>
C13H19NO2S

> <MOLECULAR_WEIGHT>
253.36

> <EXACT_MASS>
253.113649547

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
38.95485338620653

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
2.713340529

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.177681995849104

> <JCHEM_POLAR_SURFACE_AREA>
50.09

> <JCHEM_REFRACTIVITY>
68.05250000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.72e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000617

> <GENERIC_NAME>
Isobornyl thiocyanoacetate

$$$$