159961
  -OEChem-10051720223D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.8234    1.4761    0.5680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -1.4369   -1.1457 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360    1.0725    1.1032 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8755   -1.1446    0.9119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5638    0.5996   -0.7529 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955    1.8531   -0.1949 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -1.6098   -0.2718 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7265   -1.4703    0.5716 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8668    0.6146    0.8538 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7771    0.2544   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8058    0.2109   -0.0897 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2225   -0.1394   -0.5646 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5124   -0.2718   -0.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    0.5282    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    1.8585   -0.6558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2528   -0.1541    0.5515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7281   -0.1187    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5995   -2.1223    0.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0480    1.0207   -1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7042   -0.7065   -1.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4720   -0.5291    0.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    0.5650   -1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990    2.7407   -0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3310    1.3772    1.3910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8350   -2.0551   -0.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6337   -3.2030    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6820    0.1216    1.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8706    1.6233    0.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1101    1.0563    1.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  2  0  0  0  0
  7 13  2  0  0  0  0
  7 18  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  2  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 17  2  0  0  0  0
 15 23  1  0  0  0  0
 18 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03769

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](O)(CN1C=NC2=C(N)N=CN=C12)[C@@]([H])(O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N5O4/c10-7-5-8(12-2-11-7)14(3-13-5)1-4(15)6(16)9(17)18/h2-4,6,15-16H,1H2,(H,17,18)(H2,10,11,12)/t4-,6-/m1/s1

> <INCHI_KEY>
LIEMBEWXEZJEEZ-INEUFUBQSA-N

> <FORMULA>
C9H11N5O4

> <MOLECULAR_WEIGHT>
253.2147

> <EXACT_MASS>
253.081103865

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9865840342303941

> <JCHEM_AVERAGE_POLARIZABILITY>
22.879805276505387

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-4-(6-amino-9H-purin-9-yl)-2,3-dihydroxybutanoic acid

> <ALOGPS_LOGP>
-1.70

> <JCHEM_LOGP>
-3.0978249686574637

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.122482937296768

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2139325953893967

> <JCHEM_PKA_STRONGEST_BASIC>
4.203677236461684

> <JCHEM_POLAR_SURFACE_AREA>
147.38

> <JCHEM_REFRACTIVITY>
59.58069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.78e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$