N2G
  Mrv0541 02241213572D          

 37 41  0  0  0  0            999 V2000
   -3.1725    1.8878    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8400    2.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575    1.2204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876    2.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5051    1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    2.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1871   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437   -1.6095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3292   -2.8470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -3.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -4.0845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148   -1.6095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -2.0220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997   -2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -3.1019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3693   -2.4345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.7671    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393   -0.9824    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9239   -0.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6544   -0.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1393    0.3524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9239    0.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5913    0.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    1.1371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5522   -1.3953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4442   -0.1676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625    0.4438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 22  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 24  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 35  1  1  0  0  0
 29 32  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 34  1  1  0  0  0
 31 37  1  6  0  0  0
 32 33  1  6  0  0  0
 32 36  1  1  0  0  0
M  END
> <DATABASE_ID>
DB08237

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)C[C@@]([H])(O[C@]1([H])COP(O)(O)=O)N1C=NC2=C1N=C(NCC1=CC=CC3=C1C=CC=C3)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N5O7P/c27-15-8-17(33-16(15)10-32-34(29,30)31)26-11-23-18-19(26)24-21(25-20(18)28)22-9-13-6-3-5-12-4-1-2-7-14(12)13/h1-7,11,15-17,27H,8-10H2,(H2,29,30,31)(H2,22,24,25,28)/t15-,16+,17+/m0/s1

> <INCHI_KEY>
COMPKRGNHXOXMN-GVDBMIGSSA-N

> <FORMULA>
C21H22N5O7P

> <MOLECULAR_WEIGHT>
487.4024

> <EXACT_MASS>
487.125684595

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9179765727145495

> <JCHEM_AVERAGE_POLARIZABILITY>
47.481889949447066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.31

> <JCHEM_LOGP>
0.7646450347518595

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.257704512758724

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3024640447946767

> <JCHEM_PKA_STRONGEST_BASIC>
0.4081746634804658

> <JCHEM_POLAR_SURFACE_AREA>
167.53

> <JCHEM_REFRACTIVITY>
119.8207

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08237

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2'-deoxy-N-(naphthalen-1-ylmethyl)guanosine 5'-(dihydrogen phosphate)

$$$$