NB1
  Mrv0541 02241213582D          

 21 22  0  0  0  0            999 V2000
    0.3846   -1.1322    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3846   -0.3072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0991    0.1053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8135   -0.3072    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8135   -1.1322    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5280   -1.5447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8850   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7100   -0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -0.0522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991    0.9303    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280    0.1053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0991   -1.5447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425   -1.1322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4000   -1.3871    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -0.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235   -1.7129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    0.2736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5934    0.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8135    0.2768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192   -0.8402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  1 17  1  1  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  1  0  0  0
  3  4  1  0  0  0  0
  3 11  1  1  0  0  0
  3 19  1  6  0  0  0
  4  5  1  0  0  0  0
  4 12  1  6  0  0  0
  4 20  1  1  0  0  0
  5  6  1  1  0  0  0
  5 13  1  0  0  0  0
  5 21  1  6  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08255

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])N=C(CCC)S2

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO4S/c1-2-3-6-11-7-9(14)8(13)5(4-12)15-10(7)16-6/h5,7-10,12-14H,2-4H2,1H3/t5-,7-,8-,9-,10-/m1/s1

> <INCHI_KEY>
QWOPEBCGKASVQP-QXOHVQIXSA-N

> <FORMULA>
C10H17NO4S

> <MOLECULAR_WEIGHT>
247.311

> <EXACT_MASS>
247.087828727

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.2333807310169064e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
25.235639552804415

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aR,5R,6S,7R,7aR)-5-(hydroxymethyl)-2-propyl-3aH,5H,6H,7H,7aH-pyrano[3,2-d][1,3]thiazole-6,7-diol

> <ALOGPS_LOGP>
-0.20

> <JCHEM_LOGP>
-0.22480399699999987

> <ALOGPS_LOGS>
-1.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.103517991157597

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.806539075795774

> <JCHEM_PKA_STRONGEST_BASIC>
2.3808979429147406

> <JCHEM_POLAR_SURFACE_AREA>
82.28000000000002

> <JCHEM_REFRACTIVITY>
59.532

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08255

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3AR,5R,6S,7R,7AR)-5-(HYDROXYMETHYL)-2-PROPYL-5,6,7,7A-TETRAHYDRO-3AH-PYRANO[3,2-D][1,3]THIAZOLE-6,7-DIOL

$$$$