Mrv1909 04172015082D          

 12 13  0  0  0  0            999 V2000
   -0.8642   -0.3076    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -0.5590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    1.0912    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -0.1465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0834   -0.5590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0834   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310   -1.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457   -1.3842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6310    0.6787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8642   -1.6356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457   -0.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    1.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  6  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
 10 11  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15665

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC[C@@H]1OCCC2=C1SC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C9H13NOS/c1-10-6-8-9-7(2-4-11-8)3-5-12-9/h3,5,8,10H,2,4,6H2,1H3/t8-/m0/s1

> <INCHI_KEY>
ABDDQTDRAHXHOC-QMMMGPOBSA-N

> <FORMULA>
C9H13NOS

> <MOLECULAR_WEIGHT>
183.27

> <EXACT_MASS>
183.071785217

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000010006544209

> <JCHEM_AVERAGE_POLARIZABILITY>
19.978361860756827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl({[(7S)-4H,5H,7H-thieno[2,3-c]pyran-7-yl]methyl})amine

> <ALOGPS_LOGP>
1.29

> <JCHEM_LOGP>
1.4971560866666667

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.237114582207033

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
50.2192

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl[(7S)-4H,5H,7H-thieno[2,3-c]pyran-7-ylmethyl]amine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15665

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
SEP-363856

$$$$