Mrv0541 05041405502D          

 31 33  0  0  1  0            999 V2000
    1.7798    3.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    3.1994    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7403    2.9445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7403    2.1195    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    3.4294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0728    1.6346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377    6.1664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6981    5.6367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2674    5.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5809   -2.3645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4059   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278    4.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0098    2.5320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4827    5.3818    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934   -1.6500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7772    3.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5829    3.7543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0052    2.4940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415    1.2812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  1  0  0  0
  6  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  5  2  0  0  0  0
  9  5  1  0  0  0  0
 10  7  1  0  0  0  0
 11  2  2  0  0  0  0
 11  8  1  0  0  0  0
 12  2  1  0  0  0  0
 12  9  2  0  0  0  0
 13  3  2  0  0  0  0
 13  5  1  0  0  0  0
 14  3  1  0  0  0  0
 14  8  1  0  0  0  0
 10 14  1  1  0  0  0
  6 15  1  6  0  0  0
  7 16  1  6  0  0  0
 23  1  1  0  0  0  0
 24  4  1  0  0  0  0
 24 10  1  0  0  0  0
 25  9  1  0  0  0  0
 26 17  1  0  0  0  0
 26 18  1  0  0  0  0
 26 19  2  0  0  0  0
 26 23  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  2  0  0  0  0
 27 25  1  0  0  0  0
  4 28  1  6  0  0  0
  6 29  1  1  0  0  0
  7 30  1  1  0  0  0
 10 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03510

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(COP(O)(O)=O)O[C@@]([H])(N2C=NC3=C2N=CN=C3OP(O)(O)=O)[C@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O11P2/c15-6-4(1-23-26(17,18)19)24-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)25-27(20,21)22/h2-4,6-7,10,15-16H,1H2,(H2,17,18,19)(H2,20,21,22)/t4-,6-,7-,10-/m1/s1

> <INCHI_KEY>
RXRZOKQPANIEDW-KQYNXXCUSA-N

> <FORMULA>
C10H14N4O11P2

> <MOLECULAR_WEIGHT>
428.1859

> <EXACT_MASS>
428.013430334

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.8266539124659773

> <JCHEM_AVERAGE_POLARIZABILITY>
33.75679816472571

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
({9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(phosphonooxy)methyl]oxolan-2-yl]-9H-purin-6-yl}oxy)phosphonic acid

> <ALOGPS_LOGP>
-1.62

> <JCHEM_LOGP>
-2.5171566256121385

> <ALOGPS_LOGS>
-2.10

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.6477438978319559

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0284810025944557

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4329653548744095

> <JCHEM_POLAR_SURFACE_AREA>
226.80999999999995

> <JCHEM_REFRACTIVITY>
82.22189999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03510

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01873

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
6-O-Phosphoryl Inosine Monophosphate

$$$$