Mrv0541 02231218592D          

 28 30  0  0  1  0            999 V2000
    1.5983    0.5454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    0.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8319    0.2969    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8813    1.3739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618    0.6455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094   -0.7353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1588    0.8043    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5765   -0.4453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7408    1.3705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7040    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0930   -1.0840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4971    0.3314    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2417   -0.4453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0563   -1.1184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8007   -0.5661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3633    0.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1827   -1.9055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2842    0.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5074   -1.2289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986    0.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7236    0.0379    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5486    0.0379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -0.7905    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    0.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3737    0.0414    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806   -0.7870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2022    0.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3806    0.8664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  1  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  1  0  0  0
 13 19  1  6  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
  5  9  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04315

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N5O11P2/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(25-9)1-24-28(22,23)26-27(19,20)21/h2-3,5-6,9,16-17H,1H2,(H,22,23)(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
QGWNDRXFNXRZMB-UUOKFMHZSA-N

> <FORMULA>
C10H15N5O11P2

> <MOLECULAR_WEIGHT>
443.2005

> <EXACT_MASS>
443.024329371

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.4309527954427064

> <JCHEM_AVERAGE_POLARIZABILITY>
35.28196075959898

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphonic acid

> <ALOGPS_LOGP>
-1.51

> <JCHEM_LOGP>
-3.4221191592245095

> <ALOGPS_LOGS>
-2.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.211254840353913

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7938321970220512

> <JCHEM_PKA_STRONGEST_BASIC>
0.48328198360387176

> <JCHEM_POLAR_SURFACE_AREA>
248.27999999999994

> <JCHEM_REFRACTIVITY>
86.36689999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04315

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01573

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Guanosine-5'-Diphosphate

$$$$