9444
  -OEChem-10051719263D

 29 30  0     1  0  0  0  0  0999 V2000
   -1.3610   -0.5442    1.0197 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2258    2.3520   -1.0905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3947    1.5578    0.3599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3334   -3.0676    0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399    2.2986    0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7200    0.1982    0.2563 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456    0.6838    0.1553 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2632   -1.4889   -0.3176 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5620   -0.9798   -0.4099 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3576    0.9761   -0.7980 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7891    0.5875   -0.4940 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6084   -0.6947    0.3070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6446    0.5801    0.4835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5096   -1.9398   -0.5642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    1.1291    0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0581   -1.0888   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2744   -0.5592   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9913    0.4013   -1.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4182    0.4863   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6756    1.3881    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3902   -0.8285    1.0633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715   -1.8970   -1.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4332   -2.0773   -1.1359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    2.5400   -1.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9111    1.5850    1.2023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2319   -1.7989   -0.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -3.8492   -0.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7632   -1.9389   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3464   -0.3428   -0.3243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3 11  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  2  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 17  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00928

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N(C=N1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N4O5/c9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h2-6,13-15H,1H2,(H2,9,11,16)/t3-,4-,5-,6-/m1/s1

> <INCHI_KEY>
NMUSYJAQQFHJEW-KVTDHHQDSA-N

> <FORMULA>
C8H12N4O5

> <MOLECULAR_WEIGHT>
244.2047

> <EXACT_MASS>
244.080769514

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.293254872692239e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
21.49549178558361

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydro-1,3,5-triazin-2-one

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-3.065332952

> <ALOGPS_LOGS>
-1.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.932867726830192

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.551469081398738

> <JCHEM_PKA_STRONGEST_BASIC>
1.958485647978124

> <JCHEM_POLAR_SURFACE_AREA>
140.97

> <JCHEM_REFRACTIVITY>
52.1932

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$