NCW
  Mrv0541 02241213582D          

 27 28  0  0  0  0            999 V2000
    0.9435    0.5631    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5348   -0.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9566   -0.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170   -1.3630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4456   -1.3476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0928   -0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -2.1647    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0159   -2.8913    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0677   -1.7361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0477   -0.8120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1966   -2.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -2.4482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0963   -1.7361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3048   -0.2262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7256    0.4876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5488    0.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635    1.1826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887    1.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250    1.8720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0576    1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4878    2.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3122    2.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3827   -0.7950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8318   -1.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4351   -0.7639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1318   -1.9635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -1.2037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  1  0  0  0
  5  6  1  1  0  0  0
  5  7  1  0  0  0  0
  5 25  1  6  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  7 26  1  1  0  0  0
  9 10  1  6  0  0  0
  9 13  1  0  0  0  0
  9 27  1  1  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 24  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08260

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CO[C@@]([H])(N1C(=S)NCCCCCCCC)[C@]([H])(O)[C@@]([H])(O)[C@]2([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15(22)17-10-9-21-14(17)13(20)12(19)11(10)18/h10-14,18-20H,2-9H2,1H3,(H,16,22)/t10-,11+,12-,13+,14+/m0/s1

> <INCHI_KEY>
LFSNQOFOMJLHIW-MEBFFEOJSA-N

> <FORMULA>
C15H28N2O4S

> <MOLECULAR_WEIGHT>
332.459

> <EXACT_MASS>
332.176978084

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.979680995625628e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
36.35006209800459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

> <ALOGPS_LOGP>
1.31

> <JCHEM_LOGP>
1.4038525136666657

> <ALOGPS_LOGS>
-2.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.363622338926733

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.49290521534675

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4857756963834254

> <JCHEM_POLAR_SURFACE_AREA>
85.19000000000001

> <JCHEM_REFRACTIVITY>
87.502

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08260

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(1S,2R,3S,4R,5R)-2,3,4-trihydroxy-N-octyl-6-oxa-8-azabicyclo[3.2.1]octane-8-carbothioamide

$$$$