Mrv0541 02231220432D          

 38 41  0  0  1  0            999 V2000
   19.1384   -6.1910    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   17.7171   -6.3380    0.0000 P   0  0  2  0  0  0  0  0  0  0  0  0
   15.6260   -7.7936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4750   -5.2235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5897   -5.9273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5322   -7.3775    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.0488   -6.8218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8915   -6.5279    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7342   -6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5646   -4.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.3977   -7.2017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3854   -5.8543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.7267   -3.4354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.4753   -5.4380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2008   -7.0062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.8015   -6.9441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2333   -5.6697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5846   -8.8314    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5846  -10.1592    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0896   -8.6703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -9.9078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0896  -11.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.8432   -6.7124    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3571   -7.3790    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6275   -6.9686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.8410   -8.0472    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.9812   -5.8973    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.8964   -5.0766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3129   -6.3810    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.1432   -4.7398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.2957   -6.4848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5599   -6.0441    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.0584   -3.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8040   -9.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0661   -9.4953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8040   -9.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0896  -10.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3750   -9.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  6  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  1  0  0  0
  2 17  2  0  0  0  0
  3 25  1  0  0  0  0
  3 26  1  0  0  0  0
  4 30  1  0  0  0  0
  4 32  1  0  0  0  0
 23  5  1  6  0  0  0
 24  6  1  6  0  0  0
  7 31  1  0  0  0  0
 32  8  1  1  0  0  0
 27  9  1  6  0  0  0
 28 10  1  1  0  0  0
 29 11  1  1  0  0  0
 13 33  1  0  0  0  0
 26 18  1  1  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 35  2  0  0  0  0
 19 36  1  0  0  0  0
 20 34  2  0  0  0  0
 20 38  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  2  0  0  0  0
 22 37  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 31  1  1  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01774

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=C2N=CN([C@@H]3O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1

> <INCHI_KEY>
WFPZSXYXPSUOPY-ROYWQJLOSA-N

> <FORMULA>
C16H25N5O15P2

> <MOLECULAR_WEIGHT>
589.3417

> <EXACT_MASS>
589.082238179

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9916844278552956

> <JCHEM_AVERAGE_POLARIZABILITY>
49.395739027422906

> <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}({[hydroxy({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})phosphoryl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.76

> <JCHEM_LOGP>
-6.899021641801549

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1889496244960305

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7305957006552422

> <JCHEM_PKA_STRONGEST_BASIC>
4.9288566408376395

> <JCHEM_POLAR_SURFACE_AREA>
311.74999999999994

> <JCHEM_REFRACTIVITY>
117.08579999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01774

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00437

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Adenosine-5'-Monophosphate Glucopyranosyl-Monophosphate Ester

$$$$