Mrv1909 11262021492D          

 38 39  0  0  0  0            999 V2000
    2.5006    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9297   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2152    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5007   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6441    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151    2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -0.2062    0.0000 N   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
  5  6  1  0  0  0  0
  7  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 17  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 17 22  1  0  0  0  0
 20 23  1  0  0  0  0
 18 24  1  0  0  0  0
 15 25  1  0  0  0  0
 25 26  2  0  0  0  0
 14 27  1  0  0  0  0
 13 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
  4 31  1  0  0  0  0
 31 32  2  0  0  0  0
 33  2  2  0  0  0  0
 33 34  1  0  0  0  0
 35 33  1  0  0  0  0
 36 35  2  0  0  0  0
 36 37  1  0  0  0  0
 38 36  1  0  0  0  0
  1 38  2  0  0  0  0
M  END
> <DATABASE_ID>
DB15958

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N8O4S2/c1-15(31(13-35)11-19-9-27-17(3)29-23(19)25)21(5-7-33)37-38-22(6-8-34)16(2)32(14-36)12-20-10-28-18(4)30-24(20)26/h9-10,13-14,33-34H,5-8,11-12H2,1-4H3,(H2,25,27,29)(H2,26,28,30)/b21-15-,22-16-

> <INCHI_KEY>
GFEGEDUIIYDMOX-BMJUYKDLSA-N

> <FORMULA>
C24H34N8O4S2

> <MOLECULAR_WEIGHT>
562.71

> <EXACT_MASS>
562.214443955

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.522357673235672

> <JCHEM_AVERAGE_POLARIZABILITY>
56.974072000977415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2Z)-3-{[(2Z)-2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl]disulfanyl}-5-hydroxypent-2-en-2-yl]formamide

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-2.3799879879999994

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.19912112688022

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.59706113569342

> <JCHEM_PKA_STRONGEST_BASIC>
6.958345288335901

> <JCHEM_POLAR_SURFACE_AREA>
184.68

> <JCHEM_REFRACTIVITY>
159.2602

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(4-amino-2-methylpyrimidin-5-yl)methyl]-N-[(2Z)-3-{[(2Z)-2-{N-[(4-amino-2-methylpyrimidin-5-yl)methyl]formamido}-5-hydroxypent-2-en-3-yl]disulfanyl}-5-hydroxypent-2-en-2-yl]formamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15958

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thiamine disulfide

> <SYNONYMS>
Thiamine disulfide; Vitamin B1 disulfide

$$$$