FC1
  Mrv0541 02231216132D          

 18 19  0  0  0  0            999 V2000
   -0.2195   -0.1357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    1.1018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629   -1.3732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    1.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9340    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3629    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    1.5143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6384   -0.1357    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4949    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774   -0.9607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6485    2.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -0.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9239    0.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  8  2  0  0  0  0
  3 15  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02462

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCOC1=CC(=O)SC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H17NO2S/c1-15(2)8-5-9-17-12-10-14(16)18-13-7-4-3-6-11(12)13/h3-4,6-7,10H,5,8-9H2,1-2H3

> <INCHI_KEY>
DIOZFKOOIBATNZ-UHFFFAOYSA-N

> <FORMULA>
C14H17NO2S

> <MOLECULAR_WEIGHT>
263.355

> <EXACT_MASS>
263.097999483

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9965183956548104

> <JCHEM_AVERAGE_POLARIZABILITY>
28.898813514676295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[3-(dimethylamino)propoxy]-2H-thiochromen-2-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
1.8791322113333337

> <ALOGPS_LOGS>
-2.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.456705904354626

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
77.51989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02462

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01399

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiocoumarin

$$$$