1CE
  Mrv0541 02241213032D          

 20 23  0  0  0  0            999 V2000
   -0.3980    0.9717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6530    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4599    0.0156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    0.6287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8189    0.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545   -0.2965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    1.0092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1465    0.5967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9750   -0.2103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1009   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241   -0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2761    0.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    0.0156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3380   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7860   -1.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9790   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3116   -1.6955    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3559   -1.2106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1628   -1.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149   -0.7691    0.0000 C   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 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 18  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06889

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C1N(CC2=NN=NN2)C=NC2=C1C1=C(CCCC1)S2

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N6OS/c19-12-10-7-3-1-2-4-8(7)20-11(10)13-6-18(12)5-9-14-16-17-15-9/h6H,1-5H2,(H,14,15,16,17)

> <INCHI_KEY>
QSBQXAOOVSQABJ-UHFFFAOYSA-N

> <FORMULA>
C12H12N6OS

> <MOLECULAR_WEIGHT>
288.328

> <EXACT_MASS>
288.079329726

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9987494965496211

> <JCHEM_AVERAGE_POLARIZABILITY>
28.492631841571587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.5329788026666669

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.097601802715435

> <JCHEM_PKA_STRONGEST_BASIC>
-0.023567371707906952

> <JCHEM_POLAR_SURFACE_AREA>
87.13000000000001

> <JCHEM_REFRACTIVITY>
77.68230000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06889

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-(1H-tetrazol-5-ylmethyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

$$$$