6435808
  -OEChem-10051720503D

 30 31  0     1  0  0  0  0  0999 V2000
   -1.7221   -3.2377    0.8103 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1666    1.0490   -0.8839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498   -1.0435    1.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2221    2.9704   -0.7169 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9130   -1.5426   -1.7036 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9060    0.0848   -0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2812   -0.3385   -0.3508 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6773    0.8975    1.0389 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4408    0.7604   -0.2859 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1686   -0.3261    0.7441 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4181   -0.1776   -0.9030 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1368   -1.1201    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0184    2.0277    0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9499   -2.4442    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812    1.0846    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -0.6465   -0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    1.3950    1.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4289    0.6075    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1089    0.4066   -1.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377    0.0752    1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3911   -0.5546   -1.9314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    2.4704    1.0409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    1.8331    0.8116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2344   -3.0162   -0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9751   -0.4263    1.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2094    1.6228    0.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5894    3.7723   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4146    2.1681    1.7826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8244    1.6257    1.7300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4951    0.3855    0.7257 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  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 14  2  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06433

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12FN3O4/c11-3-5-8(16)6(4-15)18-9(5)14-2-1-7(12)13-10(14)17/h1-3,6,8-9,15-16H,4H2,(H2,12,13,17)/b5-3+/t6-,8+,9-/m1/s1

> <INCHI_KEY>
GFFXZLZWLOBBLO-ASKVSEFXSA-N

> <FORMULA>
C10H12FN3O4

> <MOLECULAR_WEIGHT>
257.2184

> <EXACT_MASS>
257.081184092

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0009503781780250195

> <JCHEM_AVERAGE_POLARIZABILITY>
23.050807473028485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.22

> <JCHEM_LOGP>
-1.927385605

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.700558475354157

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.27733150565886

> <JCHEM_PKA_STRONGEST_BASIC>
3.978559913420981

> <JCHEM_POLAR_SURFACE_AREA>
108.37999999999998

> <JCHEM_REFRACTIVITY>
57.72260000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.27e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$