451480
  -OEChem-10051722543D

 27 28  0     1  0  0  0  0  0999 V2000
    2.5409   -2.7684   -0.3359 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6651    1.6648   -0.0860 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6033   -0.1961    0.9600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4906   -2.8277    0.6100 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604    2.8165    0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3828   -0.4190   -0.1979 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4540    0.5985    0.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7565    1.1922    0.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9430    0.8933    0.2996 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6287    1.0789   -1.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    0.6400   -0.7274 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8328   -0.4882    0.2677 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6840   -1.8495   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4301    1.6226    0.2227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8440   -0.7268    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -1.1186   -0.1247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1996   -0.1122   -0.0854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    1.7857    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946    0.4277   -1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5631    2.1132   -1.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    0.3755   -1.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6292   -0.5150    1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8337   -1.8885   -1.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5921   -2.1032   -0.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0621   -1.4725   -0.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4710    1.9141    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4081   -3.6871    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  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 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12894

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H]1O[C@H](C[C@@H]1F)N1C=C(Cl)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10ClFN2O4/c10-4-2-13(9(16)12-8(4)15)7-1-5(11)6(3-14)17-7/h2,5-7,14H,1,3H2,(H,12,15,16)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
WKVDSZYIGHLONN-RRKCRQDMSA-N

> <FORMULA>
C9H10ClFN2O4

> <MOLECULAR_WEIGHT>
264.64

> <EXACT_MASS>
264.0313127

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
22.324357333248194

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
0.037273345333333624

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.578883670936584

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.421989468534807

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9834995151557377

> <JCHEM_POLAR_SURFACE_AREA>
78.87

> <JCHEM_REFRACTIVITY>
54.15410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-chloro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrimidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$