3363
  -OEChem-01192316323D

 28 29  0     1  0  0  0  0  0999 V2000
   -2.4690    2.4382    0.8719 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    0.3438   -0.7932 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4856   -0.8905    1.9363 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    2.1814   -1.2650 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4506   -2.5294   -1.0072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4794    0.7077    0.2766 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211   -0.4754   -0.2600 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9576   -0.9183   -0.3672 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8250   -0.9378    0.6892 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7594   -0.8253   -0.4249 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3879   -1.3753    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6529    0.4406    0.0714 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8590    0.8985   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6527   -1.3918   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9306    0.7910    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1805    1.2092    0.4069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239    0.3334    0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3576   -1.6235    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8639   -1.5486   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -2.4603    0.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9495   -0.9373    1.7486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4202    1.1930    0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0651    0.2243   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7525    0.9669   -0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3753   -0.5295    1.7836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1123    1.4563    0.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7132   -1.5608   -0.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    2.1070   -1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 14  2  0  0  0  0
  6 17  2  0  0  0  0
  7 10  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 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  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
 11 20  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 26  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03584

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC1OC(CC1O)N1C=C(F)C(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11FN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)

> <INCHI_KEY>
ODKNJVUHOIMIIZ-UHFFFAOYSA-N

> <FORMULA>
C9H11FN2O5

> <MOLECULAR_WEIGHT>
246.194

> <EXACT_MASS>
246.065199625

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07701125512411913

> <JCHEM_AVERAGE_POLARIZABILITY>
21.415389592703622

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.15

> <JCHEM_LOGP>
-1.3151611686666662

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.907877654313866

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.078643056854242

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9780835982375358

> <JCHEM_POLAR_SURFACE_AREA>
99.10000000000001

> <JCHEM_REFRACTIVITY>
51.2578

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

$$$$