NCF
  Mrv0541 02231217532D          

 23 24  0  0  0  0            999 V2000
   -1.8696    0.4620    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821    1.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    1.8910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    2.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    3.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929    2.6054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321    1.1765    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0446    0.4620    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6321   -0.2525    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0446   -0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -0.9669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -0.2525    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6054   -0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1929   -1.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4304   -0.9669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8429   -1.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -1.7676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -2.5746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1204   -2.9871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5073   -2.4351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1460   -0.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808   -0.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 22  1  6  0  0  0
 10 11  1  0  0  0  0
 10 13  1  1  0  0  0
 10 23  1  1  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04742

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](NC(=O)CC1=CC=CS1)(C=O)[C@@]1([H])SCCC(=N1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O4S2/c16-7-10(12-15-9(13(18)19)3-5-21-12)14-11(17)6-8-2-1-4-20-8/h1-2,4,7,10,12H,3,5-6H2,(H,14,17)(H,18,19)/t10-,12-/m1/s1

> <INCHI_KEY>
QIZKCGBBVPUBJL-ZYHUDNBSSA-N

> <FORMULA>
C13H14N2O4S2

> <MOLECULAR_WEIGHT>
326.391

> <EXACT_MASS>
326.039498326

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996393908625916

> <JCHEM_AVERAGE_POLARIZABILITY>
30.727558774223745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-[(1R)-2-oxo-1-[2-(thiophen-2-yl)acetamido]ethyl]-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid

> <ALOGPS_LOGP>
0.93

> <JCHEM_LOGP>
1.4270764303333328

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.993648210095495

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.569257042202541

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4921506574660879

> <JCHEM_POLAR_SURFACE_AREA>
95.82999999999998

> <JCHEM_REFRACTIVITY>
78.9442

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04742

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2R)-2-{(1R)-2-oxo-1-[(2-thienylacetyl)amino]ethyl}-5,6-dihydro-2h-1,3-thiazine-4-carboxylic acid

$$$$