Mrv1909 01132020392D          

 31 32  0  0  0  0            999 V2000
   -0.0383    0.7466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    2.8091    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    1.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    0.3341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    1.9840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    3.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0067    2.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3567    2.8091    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -3.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051   -2.1409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -3.3784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383   -1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -2.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -0.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761   -0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905   -1.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0383    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051   -2.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8195   -3.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6761    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3905    3.2216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1051    2.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 23  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3 18  1  0  0  0  0
  4 21  2  0  0  0  0
  5 23  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 20  2  0  0  0  0
 10 24  1  0  0  0  0
 11 22  1  0  0  0  0
 11 24  2  0  0  0  0
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 13 19  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 22  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11748

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(N(CC1=CN=C(C)N=C1N)C=O)=C(/CCOP(O)(O)=O)SC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23N4O6PS/c1-13(23(12-24)11-16-10-21-14(2)22-18(16)20)17(8-9-29-30(26,27)28)31-19(25)15-6-4-3-5-7-15/h3-7,10,12H,8-9,11H2,1-2H3,(H2,20,21,22)(H2,26,27,28)/b17-13-

> <INCHI_KEY>
BTNNPSLJPBRMLZ-LGMDPLHJSA-N

> <FORMULA>
C19H23N4O6PS

> <MOLECULAR_WEIGHT>
466.45

> <EXACT_MASS>
466.107592649

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.144155342858105

> <JCHEM_AVERAGE_POLARIZABILITY>
43.1374523465274

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(3Z)-4-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-3-[(Z)-benzoylsulfanyl]pent-3-en-1-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
0.89

> <JCHEM_LOGP>
-2.2373177571263074

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.598516103634397

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7088143687637284

> <JCHEM_PKA_STRONGEST_BASIC>
7.366359167662342

> <JCHEM_POLAR_SURFACE_AREA>
155.94000000000003

> <JCHEM_REFRACTIVITY>
121.53940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11748

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Benfotiamine

> <SYNONYMS>
Benfotiamina; Benfotiamine; Benphothiamine; Benzoylthiamine monophosphate; S-benzoylthiamine monophosphate

$$$$