Mrv1909 01152004552D          

 26 27  0  0  0  0            999 V2000
   -2.4498   -0.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326   -0.4206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -0.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0223   -0.0033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8808   -0.0102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1635   -1.2482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1670    1.2309    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3051   -0.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0258    0.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8773    0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4051    0.0068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154    1.2378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5946    1.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -0.4033    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4017    0.8309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8361    0.0137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1119    1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -0.3930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8292    0.8378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5153    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9255   -0.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394    0.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5946    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
  8 11  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08966

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C(N(CC1=C(N)N=C(C)N=C1)C=O)=C(\CCO)SSCC1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C17H26N4O3S2/c1-12(16(5-6-22)26-25-10-15-4-3-7-24-15)21(11-23)9-14-8-19-13(2)20-17(14)18/h8,11,15,22H,3-7,9-10H2,1-2H3,(H2,18,19,20)/b16-12+

> <INCHI_KEY>
JTLXCMOFVBXEKD-FOWTUZBSSA-N

> <FORMULA>
C17H26N4O3S2

> <MOLECULAR_WEIGHT>
398.543

> <EXACT_MASS>
398.144632098

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6443201584969516

> <JCHEM_AVERAGE_POLARIZABILITY>
42.81355868564081

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2E)-5-hydroxy-3-{[(oxolan-2-yl)methyl]disulfanyl}pent-2-en-2-yl]formamide

> <ALOGPS_LOGP>
1.38

> <JCHEM_LOGP>
-0.46670605466666587

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.89810691085933

> <JCHEM_PKA_STRONGEST_BASIC>
6.259375270287968

> <JCHEM_POLAR_SURFACE_AREA>
101.57000000000002

> <JCHEM_REFRACTIVITY>
111.54099999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
iotroxic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08966

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Fursultiamine

> <SYNONYMS>
Fursultiamina; Fursultiamine; Fursultiaminum; Thiamin tetrahydrofurfuryl disulfide; Thiamine tetrahydrofurfuryl disulfide; TTFD

> <PRODUCTS>
Aronamin Gold

> <INTERNATIONAL_BRANDS>
Adventan; Alinamin F; Diteftin; Judolor; Linamin

> <SALTS>
Fursultiamine hydrochloride

$$$$