158795
  -OEChem-10051720453D

 43 46  0     1  0  0  0  0  0999 V2000
    3.4282    0.6392    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8707   -2.0147   -1.4528 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1868   -1.6484   -0.0794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1224    1.5729   -0.6032 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7540    3.0607    0.4150 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.0611    0.2950 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3900    0.4464    0.3249 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5274    1.4497    0.1145 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0304   -2.0341    0.6444 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876   -1.7034    0.6410 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5982   -0.3915    0.3373 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1898   -0.7052   -1.0286 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6703   -0.5096   -0.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6786    0.6847    0.1809 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7635    2.0196   -0.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -0.0622    0.4305 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0898   -0.7100    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2073   -0.5928   -0.9045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9751    0.1692    0.3217 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7856    1.3507    0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7171    1.0718    0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2521   -0.3719    0.4310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6808    0.6588   -1.6155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2547   -2.4410    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6302   -1.2574    1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.0071   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2582   -0.3747   -1.6805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4768    0.6167    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9132    2.1785   -1.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    2.0943   -1.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8040   -0.8033    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0628   -1.2617   -0.7487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4551   -1.1399   -1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4707    2.1745   -0.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -2.0713   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6205    0.7035    1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3042    1.8919    1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1233   -1.4705    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    1.4277    0.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8634    1.1376   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4986    0.4598   -2.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9299    2.9812    0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4008   -3.5027    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 35  1  0  0  0  0
  3 13  1  0  0  0  0
  3 38  1  0  0  0  0
  4 21  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 42  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  6 20  1  0  0  0  0
  7 16  1  0  0  0  0
  7 22  1  0  0  0  0
  7 39  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  2  0  0  0  0
  9 17  2  0  0  0  0
  9 24  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04954

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N[C@@H]3CCOC3)N=CN=C12

> <INCHI_IDENTIFIER>
InChI=1S/C14H19N5O5/c20-3-8-10(21)11(22)14(24-8)19-6-17-9-12(15-5-16-13(9)19)18-7-1-2-23-4-7/h5-8,10-11,14,20-22H,1-4H2,(H,15,16,18)/t7-,8-,10-,11-,14-/m1/s1

> <INCHI_KEY>
OESBDSFYJMDRJY-BAYCTPFLSA-N

> <FORMULA>
C14H19N5O5

> <MOLECULAR_WEIGHT>
337.3312

> <EXACT_MASS>
337.138618743

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.004798321995810536

> <JCHEM_AVERAGE_POLARIZABILITY>
33.718489759258254

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-{[(3R)-oxolan-3-yl]amino}-9H-purin-9-yl)oxolane-3,4-diol

> <ALOGPS_LOGP>
-0.47

> <JCHEM_LOGP>
-1.888033432999999

> <ALOGPS_LOGS>
-1.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.882827662215634

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.453679526328783

> <JCHEM_PKA_STRONGEST_BASIC>
3.7065309029669207

> <JCHEM_POLAR_SURFACE_AREA>
134.78000000000003

> <JCHEM_REFRACTIVITY>
82.2991

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$