Mrv1909 02022120562D          

 29 30  0  0  0  0            999 V2000
   -1.6041   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8930   -0.8512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1819   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041   -2.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -0.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    0.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7333   -0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    2.0559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    0.8052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -0.4496    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111   -1.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    2.0559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -1.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -0.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8931    1.2235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6964   -1.2736    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -0.4496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222    0.8052    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5748   -2.2148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0222   -1.7045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -3.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    3.3108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0101   -2.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9  6  2  0  0  0  0
 10  8  2  0  0  0  0
  9 10  1  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  1  2  0  0  0  0
  5  1  1  0  0  0  0
  6  5  1  0  0  0  0
  7  5  2  0  0  0  0
  8  7  1  0  0  0  0
 12 13  1  0  0  0  0
 13 11  2  0  0  0  0
 14 16  1  0  0  0  0
 15 14  1  0  0  0  0
 16 12  1  0  0  0  0
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 18 15  2  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 23 20  2  0  0  0  0
 24 13  1  0  0  0  0
 25 18  1  0  0  0  0
 26 15  1  0  0  0  0
 27 29  1  0  0  0  0
 28 19  1  0  0  0  0
 29 25  1  0  0  0  0
 12 21  2  0  0  0  0
 22  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16535

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(N(CC1=CN=C(C)N=C1N)C=O)=C(CCO)SCOC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24N4O4S/c1-14(24(12-26)11-17-10-22-15(2)23-19(17)21)18(8-9-25)29-13-28-20(27)16-6-4-3-5-7-16/h3-7,10,12,25H,8-9,11,13H2,1-2H3,(H2,21,22,23)/b18-14-

> <INCHI_KEY>
KZZQSQPXTWSHLI-JXAWBTAJSA-N

> <FORMULA>
C20H24N4O4S

> <MOLECULAR_WEIGHT>
416.5

> <EXACT_MASS>
416.151826443

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.6443201723034687

> <JCHEM_AVERAGE_POLARIZABILITY>
43.41530846829355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_LOGP>
0.8272619483333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.899547179307381

> <JCHEM_PKA_STRONGEST_BASIC>
6.259375296442993

> <JCHEM_POLAR_SURFACE_AREA>
118.64

> <JCHEM_REFRACTIVITY>
116.43739999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16535

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzoyloxymethylthiamine

$$$$