448878
  -OEChem-10051720143D

 24 23  0     1  0  0  0  0  0999 V2000
   -3.2235   -1.1933    0.6122 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5541    2.1314   -1.3596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2947    2.8768    0.5992 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709   -1.3626    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2283   -0.4032 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7809   -1.8206   -1.0859 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5374    0.6045    0.5186 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7286   -0.1035    1.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7626   -0.3619   -0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368    1.9831   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2301   -1.1500   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1673   -1.3755   -0.9181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1973    0.7797    1.3781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1845    0.5136    1.8061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4432   -1.0551    1.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835    0.5801   -0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3360   -0.9987   -0.8594 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -0.1506   -1.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6149   -1.9866   -1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3800   -0.3959   -1.3540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1168   -1.8712   -0.6989 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3212    3.0235   -1.6946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4867   -1.6317   -2.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4988   -2.5252   -0.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03364

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DEWDMTSMCKXBNP-SCSAIBSYSA-N/SDF?record_type=3d

> <SMILES>
CSCC[C@@H](NC(N)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12N2O3S/c1-12-3-2-4(5(9)10)8-6(7)11/h4H,2-3H2,1H3,(H,9,10)(H3,7,8,11)/t4-/m1/s1

> <INCHI_KEY>
DEWDMTSMCKXBNP-SCSAIBSYSA-N

> <FORMULA>
C6H12N2O3S

> <MOLECULAR_WEIGHT>
192.236

> <EXACT_MASS>
192.05686295

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9991244331044793

> <JCHEM_AVERAGE_POLARIZABILITY>
18.784714598182838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-(carbamoylamino)-4-(methylsulfanyl)butanoic acid

> <ALOGPS_LOGP>
-0.88

> <JCHEM_LOGP>
-0.4419818669999997

> <ALOGPS_LOGS>
-1.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.172884796776886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.942673089101605

> <JCHEM_PKA_STRONGEST_BASIC>
-2.2682360903757806

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
45.70650000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$