Mrv0541 02231216432D          

 53 58  0  0  1  0            999 V2000
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   -2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -1.6500    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
    5.3033   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6129   -1.7269    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7524   -3.0545    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0879   -3.8082    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9454   -2.8830    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3323   -3.4350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9854   -2.2538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2911   -2.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2048   -1.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979   -1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1429   -0.7547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6950   -0.1416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5019   -0.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7569   -1.0978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5638   -1.2693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 N   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  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
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 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 18  1  6  0  0  0
 19 20  1  1  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 23 22  1  1  0  0  0
 23 24  1  6  0  0  0
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 23 26  1  0  0  0  0
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 28 29  1  0  0  0  0
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 37 38  1  0  0  0  0
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 35 39  1  0  0  0  0
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 38 43  1  0  0  0  0
 43 44  1  0  0  0  0
  9 45  1  0  0  0  0
 45 46  2  0  0  0  0
 46 47  1  0  0  0  0
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 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 45 52  1  0  0  0  0
 52 53  2  0  0  0  0
  4 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03147

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC2=C(C=C1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](O)(=O)O[P@@](O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC3=C1N=CN=C3N)C1=NC(=O)NC(=O)C1=N2

> <INCHI_IDENTIFIER>
InChI=1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1

> <INCHI_KEY>
VWWQXMAJTJZDQX-UYBVJOGSSA-N

> <FORMULA>
C27H33N9O15P2

> <MOLECULAR_WEIGHT>
785.5497

> <EXACT_MASS>
785.157134455

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
86

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.9069931505232205

> <JCHEM_AVERAGE_POLARIZABILITY>
70.5310152616057

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4S)-5-{7,8-dimethyl-2,4-dioxo-2H,3H,4H,10H-benzo[g]pteridin-10-yl}-2,3,4-trihydroxypentyl]oxy}(hydroxy)phosphoryl)oxy]phosphinic acid

> <ALOGPS_LOGP>
-0.78

> <JCHEM_LOGP>
-4.775895438276617

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
2.2830152517240276

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8542542653025382

> <JCHEM_PKA_STRONGEST_BASIC>
4.892850601394183

> <JCHEM_POLAR_SURFACE_AREA>
356.4199999999999

> <JCHEM_REFRACTIVITY>
177.4308

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.25e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03147

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01391

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Flavin adenine dinucleotide

> <SYNONYMS>
Adenosine 5'-(trihydrogen pyrophosphate), 5'-5'-ester with riboflavine; adenosine 5'-[3-(riboflavin-5'-yl) dihydrogen diphosphate]; FAD; Flavin adenine dinucleotide; Flavin-Adenine Dinucleotide; Flavine adenine dinucleotide; Riboflavin 5'-(trihydrogen diphosphate), 5'-5'-ester with adenosine; Riboflavin 5'-adenosine diphosphate

> <PRODUCTS>
BumP DHA; EnBrace HR; EnLyte; Enl; PramLyte

> <INTERNATIONAL_BRANDS>
Adeflavin; Flaziren

> <SALTS>
Flavin adenine dinucleotide disodium

$$$$