Mrv0541 05041409192D          

 37 39  0  0  1  0            999 V2000
   -4.4961   -1.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1672   -2.6958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -1.4940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5853   -1.6065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -1.0091    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.2640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3687   -0.5966    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0779   -2.2776    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4105   -1.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8316   -1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2527   -2.0914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387   -2.0486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937   -0.5966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -3.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4967   -0.9722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -2.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3220   -1.1584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0992   -0.1841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6568   -2.1283    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9894   -1.6433    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.4991   -1.7306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5351   -2.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7432   -1.3316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642   -1.4572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  3  1  1  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 12  8  2  0  0  0  0
 13  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  1  1  0  0  0  0
 16  2  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  5  2  0  0  0  0
 18 12  1  0  0  0  0
 19  5  1  0  0  0  0
 19 13  2  0  0  0  0
 20  6  2  0  0  0  0
 20  8  1  0  0  0  0
 21  6  1  0  0  0  0
 21 13  1  0  0  0  0
 14 21  1  1  0  0  0
 22  4  1  0  0  0  0
  9 23  1  6  0  0  0
 10 24  1  6  0  0  0
 11 25  1  1  0  0  0
 26 15  2  0  0  0  0
 29  3  1  0  0  0  0
 30  7  1  0  0  0  0
 30 14  1  0  0  0  0
 31 15  1  0  0  0  0
 32 27  1  0  0  0  0
 32 28  2  0  0  0  0
 32 29  1  0  0  0  0
 32 31  1  0  0  0  0
  7 33  1  6  0  0  0
  9 34  1  1  0  0  0
 10 35  1  1  0  0  0
 11 36  1  1  0  0  0
 14 37  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02694

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(C(=O)OP(O)(=O)OC[C@@]1([H])O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)[C@]1([H])O)C(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N5O10P/c1-16(2,4-22)11(25)15(26)31-32(27,28)29-3-7-9(23)10(24)14(30-7)21-6-20-8-12(17)18-5-19-13(8)21/h5-7,9-11,14,22-25H,3-4H2,1-2H3,(H,27,28)(H2,17,18,19)/t7-,9-,10-,11+,14-/m1/s1

> <INCHI_KEY>
GDPVENOGSVMRJL-FSRKKXLISA-N

> <FORMULA>
C16H24N5O10P

> <MOLECULAR_WEIGHT>
477.363

> <EXACT_MASS>
477.126078525

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9917793806613431

> <JCHEM_AVERAGE_POLARIZABILITY>
42.73079882694509

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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)-2,4-dihydroxy-3,3-dimethylbutanoyl]oxy})phosphinic acid

> <ALOGPS_LOGP>
-1.84

> <JCHEM_LOGP>
-5.040300597822005

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.01404232017593

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.771245554694844

> <JCHEM_PKA_STRONGEST_BASIC>
3.939054053388276

> <JCHEM_POLAR_SURFACE_AREA>
232.59999999999994

> <JCHEM_REFRACTIVITY>
104.58449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02694

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02493

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pantoyl Adenylate

$$$$