T98
  Mrv0541 02231217552D          

 21 23  0  0  0  0            999 V2000
   -2.0708    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -0.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -0.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6029   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -1.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.5063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -1.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9694   -1.5063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549   -0.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3174    0.1437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037    0.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    1.1357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6231    0.4212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0711   -0.1919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2426   -0.9989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436    0.3350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641    0.2487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  3  0  0  0  0
M  END
> <DATABASE_ID>
DB04787

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=CC=C1C1=CC=C2NC(=S)OC(C)(C)C2=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)

> <INCHI_KEY>
PYVFWTPEBMRKSR-UHFFFAOYSA-N

> <FORMULA>
C16H15N3OS

> <MOLECULAR_WEIGHT>
297.375

> <EXACT_MASS>
297.093582807

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996775763513892

> <JCHEM_AVERAGE_POLARIZABILITY>
32.32711254663854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(4,4-dimethyl-2-sulfanylidene-2,4-dihydro-1H-3,1-benzoxazin-6-yl)-1-methyl-1H-pyrrole-2-carbonitrile

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
3.8153798739999996

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5085657929989864

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0708347060722474

> <JCHEM_POLAR_SURFACE_AREA>
49.98

> <JCHEM_REFRACTIVITY>
88.4154

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04787

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tanaproget

> <SYNONYMS>
Tanaproget

$$$$