
  Mrv0541 02231219112D          

 31 33  0  0  1  0            999 V2000
   15.1628  -10.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1628  -11.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8772  -11.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5918  -11.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5918  -10.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8772  -10.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3062  -11.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0207  -11.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0207  -10.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3062  -10.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7352  -11.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496  -11.3548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4496  -10.5298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.7352  -10.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4483  -10.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4483  -11.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1641  -11.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.7352   -9.2923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3062  -12.5923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5918  -13.0048    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.8772  -12.5923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5918  -13.8299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.3062  -14.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8772  -14.2424    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1628  -13.8299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4483  -14.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8772  -15.0674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7338  -13.8299    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   13.0194  -14.2424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7338  -13.0048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4483  -13.4173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  1  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10  5  1  0  0  0  0
  8 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 18  2  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  1  0  0  0
 20 22  1  0  0  0  0
 22 23  1  6  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 24 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000408

> <DATABASE_NAME>
M2MDB

> <SMILES>
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(O)(O)=O)C1=NC(=O)NC(=O)C1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N4O9P/c1-7-3-9-10(4-8(7)2)21(15-13(18-9)16(25)20-17(26)19-15)5-11(22)14(24)12(23)6-30-31(27,28)29/h3-4,11-12,14,22-24H,5-6H2,1-2H3,(H,20,25,26)(H2,27,28,29)/t11-,12+,14-/m0/s1

> <INCHI_KEY>
FVTCRASFADXXNN-SCRDCRAPSA-N

> <FORMULA>
C17H21N4O9P

> <MOLECULAR_WEIGHT>
456.3438

> <EXACT_MASS>
456.104614802

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
42.1886375315084

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-1.0401062913333337

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
6.386549723024499

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5655322373257148

> <JCHEM_PKA_STRONGEST_BASIC>
0.6840941658354175

> <JCHEM_POLAR_SURFACE_AREA>
201.57999999999998

> <JCHEM_REFRACTIVITY>
107.14129999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.68e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
riboflavin 5'-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$
