Mrv1718012151818012D          

 47 49  0  0  0  0            999 V2000
    1.8849    0.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8519   -2.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014    1.5141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5240    0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737   -0.0946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5572    1.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    1.6087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4098    2.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -0.9463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211    2.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2292   -1.3248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -2.6497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3766   -0.4731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6879   -1.0409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488   -1.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9014   -2.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5405   -1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3931   -2.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602   -1.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375   -0.6624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0819   -2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653   -3.5014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0653    0.0946    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2459   -2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -3.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1962   -0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    0.7570    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2459    0.6624    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0654   -3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0819   -4.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127    0.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376    1.3248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    2.1765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932   -0.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0323    1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7375    2.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0489    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    0.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3602    1.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    3.5960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684    1.7980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7045    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1796    1.8926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    4.3531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3602    2.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1963    1.0409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1797    2.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 23  1  1  1  0  0  0
  1 31  1  0  0  0  0
  2 19  2  0  0  0  0
 27  3  1  1  0  0  0
  3 33  1  0  0  0  0
  4 26  2  0  0  0  0
 28  5  1  6  0  0  0
  5 34  1  0  0  0  0
  6 32  1  0  0  0  0
  6 37  1  0  0  0  0
  7 31  2  0  0  0  0
  8 33  2  0  0  0  0
  9 34  2  0  0  0  0
 10 37  2  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 24 29  1  0  0  0  0
 25 30  1  0  0  0  0
 27 28  1  0  0  0  0
 28 32  1  0  0  0  0
 31 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 38  1  0  0  0  0
 35 39  1  0  0  0  0
 36 40  1  0  0  0  0
 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 39 43  1  0  0  0  0
 40 44  1  0  0  0  0
 41 45  1  0  0  0  0
 42 46  1  0  0  0  0
 45 47  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14727

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(=O)OC[C@@H](OC(=O)CCC)[C@@H](OC(=O)CCC)[C@H](CN1C2=C(C=C(C)C(C)=C2)N=C2C(=O)NC(=O)N=C12)OC(=O)CCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H44N4O10/c1-7-11-25(38)44-18-24(46-27(40)13-9-3)30(47-28(41)14-10-4)23(45-26(39)12-8-2)17-37-22-16-20(6)19(5)15-21(22)34-29-31(37)35-33(43)36-32(29)42/h15-16,23-24,30H,7-14,17-18H2,1-6H3,(H,36,42,43)/t23-,24+,30-/m0/s1

> <INCHI_KEY>
MJNIWUJSIGSWKK-BBANNHEPSA-N

> <FORMULA>
C33H44N4O10

> <MOLECULAR_WEIGHT>
656.733

> <EXACT_MASS>
656.305743633

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
68.42099761493186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S)-1,2,4-tris(butanoyloxy)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}pentan-3-yl butanoate

> <ALOGPS_LOGP>
3.72

> <JCHEM_LOGP>
5.428379429333331

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.036921581127166

> <JCHEM_PKA_STRONGEST_BASIC>
-3.548829447113858

> <JCHEM_POLAR_SURFACE_AREA>
179.33

> <JCHEM_REFRACTIVITY>
169.78600000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
riboflavin tetrabutyrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14727

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Riboflavin tetrabutyrate

> <SYNONYMS>
Riboflavin 2',3',4',5'-tetrabutyrate; Riboflavin tetrabutyrate; Riboflavin, 2',3',4',5'-tetrabutanoate; Vitamin B2 tetrabutyrate

> <PRODUCTS>
Aronamin Gold

$$$$