ZYQ
  Mrv0541 02241214192D          

 15 16  0  0  0  0            999 V2000
   -3.0861   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2611   -0.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -1.6206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -0.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0236   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386    0.4758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460    0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910    0.7352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953    0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0533   -0.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6953   -0.9350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7074   -1.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2460   -0.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -0.8591    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  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
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08776

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)NC1=NC2=C(S1)C(=O)NCCC2

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N3O2S/c1-5(13)11-9-12-6-3-2-4-10-8(14)7(6)15-9/h2-4H2,1H3,(H,10,14)(H,11,12,13)

> <INCHI_KEY>
OYHOEDBNAJPFKK-UHFFFAOYSA-N

> <FORMULA>
C9H11N3O2S

> <MOLECULAR_WEIGHT>
225.268

> <EXACT_MASS>
225.057197301

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.11247921247674744

> <JCHEM_AVERAGE_POLARIZABILITY>
22.557948966955458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-oxo-4H,5H,6H,7H,8H-[1,3]thiazolo[5,4-c]azepin-2-yl}acetamide

> <ALOGPS_LOGP>
0.11

> <JCHEM_LOGP>
0.11912788166666664

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.051420649243484

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.897110128685922

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9188728897049905

> <JCHEM_POLAR_SURFACE_AREA>
71.09

> <JCHEM_REFRACTIVITY>
56.8487

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08776

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(4-OXO-5,6,7,8-TETRAHYDRO-4H-[1,3]THIAZOLO[5,4-C]AZEPIN-2-YL)ACETAMIDE

$$$$