SNR
  Mrv0541 02231216222D          

 18 19  0  0  0  0            999 V2000
   -2.2438    0.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3301   -0.2098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5764   -0.5454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0244    0.0677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4369    0.7822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2707   -0.2679    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3569   -1.0884    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639   -1.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8569    1.1627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4438    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    0.1446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3017    0.1446    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5872   -1.0929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9671   -0.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6336    0.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3012    0.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 16  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  1  0  0  0
  6  7  1  0  0  0  0
  6 10  1  6  0  0  0
  6 18  1  1  0  0  0
  7  8  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02674

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CS[C@@]([H])(CCCC(O)=O)[C@@]1([H])NC(=O)N2

> <INCHI_IDENTIFIER>
InChI=1S/C9H14N2O3S/c12-7(13)3-1-2-6-8-5(4-15-6)10-9(14)11-8/h5-6,8H,1-4H2,(H,12,13)(H2,10,11,14)/t5-,6-,8-/m0/s1

> <INCHI_KEY>
AINAXQHKYSZESH-HAFWLYHUSA-N

> <FORMULA>
C9H14N2O3S

> <MOLECULAR_WEIGHT>
230.284

> <EXACT_MASS>
230.072513014

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9978792621071394

> <JCHEM_AVERAGE_POLARIZABILITY>
22.64215949161425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl]butanoic acid

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.12514501699999983

> <ALOGPS_LOGS>
-2.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.471253727387708

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.327478270255696

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8636397573935242

> <JCHEM_POLAR_SURFACE_AREA>
78.43

> <JCHEM_REFRACTIVITY>
55.44990000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02674

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02932

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-(2-Oxo-Hexahydro-Thieno[3,4-D]Imidazol-4-Yl)-Butyricacid

$$$$