Mrv0541 02231216282D          

 26 27  0  0  1  0            999 V2000
   -6.6835    2.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8630    2.8837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5274    3.6374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7070    3.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3714    4.4773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2220    3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4016    3.1424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0660    3.8961    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.4785    4.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9265    5.2237    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1728    4.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4583    5.3006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7438    4.8881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0294    5.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6851    4.8881    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    0.2726    4.1737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976    5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3996    4.4756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1140    4.8881    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
    2.8285    5.3006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5265    4.1737    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.7015    5.6026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2590    4.0676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    3.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5576    2.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3781    2.2163    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  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
 15 14  1  6  0  0  0
 15 16  1  1  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  1  0  0  0
 19 22  2  0  0  0  0
 11 23  2  0  0  0  0
  8 23  1  0  0  0  0
 23 24  1  0  0  0  0
  6 25  1  0  0  0  0
 25 26  2  0  0  0  0
  2 26  1  0  0  0  0
M  CHG  2   8   1  21  -1
M  END
> <DATABASE_ID>
DB02814

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CCO[P@](O)(=O)O[P@](O)([O-])=O)SC=[N+]1CC1=C(N)C=C(C)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H19N3O7P2S/c1-9-5-12(14)11(6-15-9)7-16-8-26-13(10(16)2)3-4-22-25(20,21)23-24(17,18)19/h5-6,8H,3-4,7H2,1-2H3,(H4-,14,15,17,18,19,20,21)

> <INCHI_KEY>
NWZZJKMZTWGIFE-UHFFFAOYSA-N

> <FORMULA>
C13H19N3O7P2S

> <MOLECULAR_WEIGHT>
423.318

> <EXACT_MASS>
423.041893691

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.4412994380314825

> <JCHEM_AVERAGE_POLARIZABILITY>
37.32736839532046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(4-amino-6-methylpyridin-3-yl)methyl]-5-(2-{[(hydrogen phosphonatooxy)(hydroxy)phosphoryl]oxy}ethyl)-4-methyl-1,3-thiazol-3-ium

> <ALOGPS_LOGP>
-1.07

> <JCHEM_LOGP>
-5.662736869573482

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.219772771626483

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.778331913854937

> <JCHEM_PKA_STRONGEST_BASIC>
9.073509319612127

> <JCHEM_POLAR_SURFACE_AREA>
158.91000000000003

> <JCHEM_REFRACTIVITY>
94.8562

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02814

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02276

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3'-Deazo-Thiamin Diphosphate

$$$$