60750
  -OEChem-04122113593D

 29 30  0     1  0  0  0  0  0999 V2000
    0.3741   -1.9974   -1.0754 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9988   -2.2753    0.3506 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2815    0.5879    1.1205 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1405   -0.8398   -1.5938 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1302    2.7224    1.0081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9612   -1.9118    1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -0.1141    0.4154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222   -0.3501    0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5084    1.2528   -0.8345 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -0.2991   -0.9314 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1982   -1.3521   -0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4219    0.5731    0.2425 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4686   -0.5673    0.8391 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7793    1.9931   -0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    1.0775   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0072   -0.8479    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758    1.5725   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2910    0.7757   -0.4070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4159    0.2393   -1.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2560    0.1341    0.8053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3767   -1.1520    1.7604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9529    2.5196   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6371    2.0030   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6425   -1.3718   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0197    1.6337   -0.5015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3636    2.7043    1.6063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547    2.5008   -1.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    2.1225   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3637    0.7415   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 10  1  0  0  0  0
  4 24  1  0  0  0  0
  5 14  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  2  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 18  2  0  0  0  0
  9 18  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 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 17  2  0  0  0  0
 15 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00441

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NC(=O)N(C=C1)[C@@H]1O[C@H](CO)[C@@H](O)C1(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C9H11F2N3O4/c10-9(11)6(16)4(3-15)18-7(9)14-2-1-5(12)13-8(14)17/h1-2,4,6-7,15-16H,3H2,(H2,12,13,17)/t4-,6-,7-/m1/s1

> <INCHI_KEY>
SDUQYLNIPVEERB-QPPQHZFASA-N

> <FORMULA>
C9H11F2N3O4

> <MOLECULAR_WEIGHT>
263.1981

> <EXACT_MASS>
263.071762265

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.000413558131252493

> <JCHEM_AVERAGE_POLARIZABILITY>
21.62331760577378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-1.466539628

> <ALOGPS_LOGS>
-1.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.67865974719476

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.517069799137504

> <JCHEM_PKA_STRONGEST_BASIC>
3.6475582642344992

> <JCHEM_POLAR_SURFACE_AREA>
108.37999999999998

> <JCHEM_REFRACTIVITY>
53.2503

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.23e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3-dimethoxy-6-(piperazin-1-ylmethyl)phenyl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$