Mrv0541 02241214532D          

  9  9  0  0  0  0            999 V2000
    1.0316   -1.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7843   -0.7013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    0.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    0.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0316    1.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    1.5271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2059    0.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0316    0.8665    0.0000 S   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034218

> <DATABASE_NAME>
chemdb

> <SMILES>
CO\C=C1\CCNC1=S

> <INCHI_IDENTIFIER>
InChI=1S/C6H9NOS/c1-8-4-5-2-3-7-6(5)9/h4H,2-3H2,1H3,(H,7,9)/b5-4-

> <INCHI_KEY>
FXKRKZYGKOWUNE-PLNGDYQASA-N

> <FORMULA>
C6H9NOS

> <MOLECULAR_WEIGHT>
143.207

> <EXACT_MASS>
143.040484605

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.875216386810429

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3Z)-3-(methoxymethylidene)pyrrolidine-2-thione

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.283982853666667

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.695153802272129

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9305769164453026

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
41.355599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-3-(methoxymethylidene)pyrrolidine-2-thione

> <JCHEM_VEBER_RULE>
1

> <NAME>
Raphanusamide

> <CAS>
104730-65-6

$$$$