ZYR
  Mrv0541 02241214192D          

 14 16  0  0  0  0            999 V2000
   -0.7409    1.2523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9959    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3812   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9332    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7402    0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9951   -0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431   -1.1015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6361   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0313   -1.4149    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6988   -0.9300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -1.1015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028    0.2962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  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  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08777

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1NC=NC2=C1C1=C(CCCC1)S2

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2OS/c13-9-8-6-3-1-2-4-7(6)14-10(8)12-5-11-9/h5H,1-4H2,(H,11,12,13)

> <INCHI_KEY>
NMMOEJUJKIXUQZ-UHFFFAOYSA-N

> <FORMULA>
C10H10N2OS

> <MOLECULAR_WEIGHT>
206.264

> <EXACT_MASS>
206.051383642

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0014345384141072003

> <JCHEM_AVERAGE_POLARIZABILITY>
21.142938187077256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-thia-4,6-diazatricyclo[7.4.0.0^{2,7}]trideca-1(9),2(7),5-trien-3-one

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
2.255873344

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.842655098831315

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5142658602846671

> <JCHEM_POLAR_SURFACE_AREA>
41.46

> <JCHEM_REFRACTIVITY>
56.585399999999986

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08777

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6,7,8-TETRAHYDRO[1]BENZOTHIENO[2,3-D]PYRIMIDIN-4(3H)-ONE

$$$$