89532783
  -OEChem-04172011083D

 25 26  0     1  0  0  0  0  0999 V2000
    1.1010    2.0299   -0.4065 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8463   -1.4706    0.0111 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    0.1135   -0.1494 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7393   -0.1220   -0.5039 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6406    0.4009   -0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -0.3951    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5185   -1.8641    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -2.3163   -0.3632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8524    0.6810    0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8972    0.3590    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7082    1.6948    0.0805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2221    0.8891    0.4742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867   -0.1621   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3855   -2.4225   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4135   -2.0617    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217    1.7208   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7051    0.6866    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3742   -2.2934   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3422   -0.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8482   -0.0538    0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1993   -0.8493    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4403    2.4885    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286    1.9208    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1285    0.8960    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1906    0.4456    0.2229 H   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
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  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
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15665

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ABDDQTDRAHXHOC-QMMMGPOBSA-N/SDF?record_type=3d

> <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

$$$$