657073
  -OEChem-10051719563D

 35 36  0     0  0  0  0  0  0999 V2000
   -3.5484   -0.4681   -0.5991 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6976   -0.9496    0.9485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811   -3.0421   -0.4482 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5528    0.3507   -0.5131 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9153   -1.7497    0.5718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5268   -0.3647    0.7569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4948   -1.6654    0.0298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6008   -0.8369    0.4781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0824    0.5420    0.2828 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3778   -0.3625   -1.4899 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0521    1.7144   -0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3764    0.8057   -0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3320   -1.9313    0.2324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    1.6356    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8025    2.1348   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7207   -1.9659   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6744    2.9516    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9562    3.2015   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -2.4016   -0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8834   -2.2261    1.5607 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5359   -0.4688    1.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9389    0.1953    1.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -2.6986   -0.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4730   -1.1930   -0.9603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4955    0.2404   -2.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -1.2919   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3808   -0.5843   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    1.7300    0.0500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4178    2.2636    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0208    2.2689   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -2.9178    0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7687    1.4870    0.9442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8032    2.3559   -0.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    3.7770    0.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2982    4.2226   -0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
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 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02462

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$