446824
  -OEChem-10051720123D

 30 32  0     1  0  0  0  0  0999 V2000
   -1.7964   -0.8316    0.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254    2.2474   -0.8446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9609    1.3396   -0.7949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3730   -0.9273    0.1442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -0.3588    0.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911   -1.8447   -0.6245 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793    1.4514    0.7411 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2140    0.8701    0.3317 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8704   -1.2382   -0.5911 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9082    0.2187    0.4309 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5905    0.8968   -0.7469 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1405   -0.3311    0.7502 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0182    0.7139   -0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0756   -1.4576    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6160    0.2295    0.2538 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109   -1.6039   -0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5307   -0.7072   -0.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8744   -0.3500   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2102    1.6830    0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529    0.8939    1.2824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4287    0.3798   -1.6979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158    0.1597    1.6896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1254   -2.2142    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7438   -1.9624   -0.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1933   -2.2890   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3258    2.6607    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6687   -0.5063    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5184    2.6515    1.1202 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -0.9551   -0.5450 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6195   -2.1488   -0.9515 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  7 19  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 18  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03273

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CO)O[C@@]([H])(N2C=NC3=C(N)N=CN=C23)[C@]([H])(O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,7,10,16,18H,1H2,(H2,11,12,13)/t4-,7-,10-/m1/s1

> <INCHI_KEY>
MIAZJCOESMXYNJ-XMRAEQSQSA-N

> <FORMULA>
C10H11N5O4

> <MOLECULAR_WEIGHT>
265.2254

> <EXACT_MASS>
265.081103865

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.008162203154364908

> <JCHEM_AVERAGE_POLARIZABILITY>
24.642955724250726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,4S,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-one

> <ALOGPS_LOGP>
-1.82

> <JCHEM_LOGP>
-1.4757876973333335

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.514419320492753

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.803340258450115

> <JCHEM_PKA_STRONGEST_BASIC>
3.935857129230344

> <JCHEM_POLAR_SURFACE_AREA>
136.38000000000002

> <JCHEM_REFRACTIVITY>
62.4289

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$