Mrv0541 05041400002D          

 36 38  0  0  1  0            999 V2000
   -2.3119   -5.4102    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
    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
   -2.3981   -4.5897    0.0000 C   0  0  1  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
   -2.9793   -5.8951    0.0000 C   0  0  0  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
    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
   -1.7307   -4.1048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518   -4.2542    0.0000 N   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
   -2.8931   -6.7156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7330   -5.5596    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
   -0.9770   -4.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6344   -2.1319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6646   -3.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4820   -2.3145    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
   -1.8169   -3.2843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -2.7994    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -4.9253    0.0000 H   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
    1.6986    0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  1  0  0  0
  7  1  1  0  0  0  0
  9  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  5  1  0  0  0  0
  5 15  1  1  0  0  0
 16 11  1  0  0  0  0
 17  3  2  0  0  0  0
 17 11  1  0  0  0  0
 18  3  1  0  0  0  0
 18 12  2  0  0  0  0
 19  4  2  0  0  0  0
 19  8  1  0  0  0  0
 20  4  1  0  0  0  0
 20 12  1  0  0  0  0
 13 20  1  1  0  0  0
 21  7  2  0  0  0  0
 22  7  1  0  0  0  0
  9 23  1  6  0  0  0
 10 24  1  6  0  0  0
 25 14  2  0  0  0  0
 28  2  1  0  0  0  0
 29  6  1  0  0  0  0
 29 13  1  0  0  0  0
 30 14  1  0  0  0  0
 31 26  1  0  0  0  0
 31 27  2  0  0  0  0
 31 28  1  0  0  0  0
 31 30  1  0  0  0  0
  5 32  1  1  0  0  0
  6 33  1  6  0  0  0
  9 34  1  1  0  0  0
 10 35  1  1  0  0  0
 13 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01895

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](N)(CC(O)=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

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N6O10P/c15-5(1-7(21)22)14(25)30-31(26,27)28-2-6-9(23)10(24)13(29-6)20-4-19-8-11(16)17-3-18-12(8)20/h3-6,9-10,13,23-24H,1-2,15H2,(H,21,22)(H,26,27)(H2,16,17,18)/t5-,6+,9+,10+,13+/m0/s1

> <INCHI_KEY>
QPBSGQWTJLPZNF-VWJPMABRSA-N

> <FORMULA>
C14H19N6O10P

> <MOLECULAR_WEIGHT>
462.3086

> <EXACT_MASS>
462.09002737

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2377842569479864

> <JCHEM_AVERAGE_POLARIZABILITY>
40.20543944285942

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S)-3-amino-4-[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]-4-oxobutanoic acid

> <ALOGPS_LOGP>
-2.26

> <JCHEM_LOGP>
-5.817071183329752

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.2566654929101744

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.7679484255257794

> <JCHEM_PKA_STRONGEST_BASIC>
7.4860963568221335

> <JCHEM_POLAR_SURFACE_AREA>
255.45999999999992

> <JCHEM_REFRACTIVITY>
97.10899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.59e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01895

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00511

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Aspartyl-Adenosine-5'-Monophosphate

$$$$