8339
  -OEChem-10051720133D

 38 40  0     1  0  0  0  0  0999 V2000
    3.7465    1.8349    0.6971 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9550   -1.8232   -1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6052    0.3918   -0.0118 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642    1.2177   -1.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -3.8699   -0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3236    2.1716    0.5777 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5600    1.4775    2.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225    2.8958    0.1747 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293   -0.3735    1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160   -0.6851   -0.0857 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5853    0.7249   -1.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1575   -1.3320    1.6696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    0.8309    0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3112    2.0101   -1.9984 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3577   -0.2649    0.0571 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2244    0.5228   -0.5731 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2363   -0.5712   -0.9813 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3434   -1.5520   -0.7491 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9732   -2.7275   -0.0237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1293   -0.0967   -0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9817   -1.4282    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768   -0.4947    0.8641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400   -0.0282    1.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8967    1.1691   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1137   -0.4814    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7949    1.2624    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1624   -0.4164   -1.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8341   -1.4204   -1.7222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438   -2.9581    0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253   -2.5359    0.2061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8895    1.6673   -2.1176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1469   -2.0135    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0313    1.0266   -1.9494 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565   -4.0255   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6483    3.0414    0.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093    2.2095    2.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6976    2.2624   -2.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2461    2.4030   -2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
  9 23  2  0  0  0  0
 10 17  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 11 24  1  0  0  0  0
 11 33  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  2  0  0  0  0
 14 24  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03315

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZDPUTNZENXVHJC-UUOKFMHZSA-N/SDF?record_type=3d

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-5(17)6(3(1-16)22-9)23-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1

> <INCHI_KEY>
ZDPUTNZENXVHJC-UUOKFMHZSA-N

> <FORMULA>
C10H14N5O8P

> <MOLECULAR_WEIGHT>
363.2206

> <EXACT_MASS>
363.057998961

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9627552483554465

> <JCHEM_AVERAGE_POLARIZABILITY>
30.781448502475243

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <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)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.96

> <JCHEM_LOGP>
-3.2499616193161955

> <ALOGPS_LOGS>
-2.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.896956594640121

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.025280528886017

> <JCHEM_PKA_STRONGEST_BASIC>
0.35154326332559493

> <JCHEM_POLAR_SURFACE_AREA>
201.74999999999997

> <JCHEM_REFRACTIVITY>
75.49399999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.51e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$