Mrv0541 03111413022D          

 23 24  0  0  0  0            999 V2000
    3.0171    2.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    3.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8610    3.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    4.3223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7050    4.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3694    5.1623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4509    5.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7865    6.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0821    8.1696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    7.8341    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5894    8.1696    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2569    7.6847    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1706    6.8642    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4169    6.5287    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9425    6.8421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6070    6.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7495    7.0136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6757    8.9901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0105    8.0203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8381    6.3793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3307    5.7082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    7.5565    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6642    8.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17 10  1  0  0  0  0
 17 14  1  0  0  0  0
 17 15  1  0  0  0  0
 11 18  1  6  0  0  0
 12 19  1  1  0  0  0
 13 20  1  6  0  0  0
 14 21  1  1  0  0  0
 22  9  1  0  0  0  0
 22 15  1  0  0  0  0
 10 23  1  6  0  0  0
M  END
> <DATABASE_ID>
DB07370

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CS\C(=N/CCCCCCCC)N1[C@@H](O)[C@H](O)[C@@H](O)[C@@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C15H28N2O4S/c1-2-3-4-5-6-7-8-16-15-17-10(9-22-15)11(18)12(19)13(20)14(17)21/h10-14,18-21H,2-9H2,1H3/b16-15-/t10-,11-,12+,13-,14+/m1/s1

> <INCHI_KEY>
HXWFEIXEWVGTGU-KRIYVDMXSA-N

> <FORMULA>
C15H28N2O4S

> <MOLECULAR_WEIGHT>
332.459

> <EXACT_MASS>
332.176978084

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0014957859817878488

> <JCHEM_AVERAGE_POLARIZABILITY>
37.17431691472644

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z,5S,6R,7S,8R,8aS)-3-(octylimino)-hexahydro-1H-[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol

> <ALOGPS_LOGP>
1.32

> <JCHEM_LOGP>
1.4806986913333327

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.091034787280433

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.180989674163692

> <JCHEM_PKA_STRONGEST_BASIC>
4.17782665372416

> <JCHEM_POLAR_SURFACE_AREA>
96.52000000000001

> <JCHEM_REFRACTIVITY>
86.66079999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07370

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3Z,5S,6R,7S,8R,8aS)-3-(octylimino)hexahydro[1,3]thiazolo[3,4-a]pyridine-5,6,7,8-tetrol

$$$$