126569
  -OEChem-10051720063D

 23 23  0     1  0  0  0  0  0999 V2000
    3.1711   -1.7754    0.5664 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773    0.6063    1.7824 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4956    1.8362   -1.0937 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061    1.1692    0.4255 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7349    0.8830    0.4858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0639   -0.3907   -0.6636 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106   -1.4672   -0.3380 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6095    1.3613   -0.3068 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2348   -0.9199   -1.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2073   -0.9869    0.1161 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3198    0.9907   -0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0204   -1.2887   -0.2355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4421    0.3692    0.7597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2355   -0.9034    0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6188    0.5163    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418   -0.2616   -1.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1021   -1.9075   -1.5229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -1.6755    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7405   -2.3361   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1241   -1.6062    0.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4052   -2.3822   -0.7749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8258    2.3539   -0.3351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7338    1.4813    2.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 13  1  0  0  0  0
  2 23  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 13  1  0  0  0  0
 10 18  1  0  0  0  0
 12 14  2  0  0  0  0
 12 19  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02966

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CN1C=C(F)C(=O)NC1=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H8FN3O4/c8-3-1-11(2-4(9)6(13)14)7(15)10-5(3)12/h1,4H,2,9H2,(H,13,14)(H,10,12,15)/t4-/m0/s1

> <INCHI_KEY>
DBWPFHJYSTVBCZ-BYPYZUCNSA-N

> <FORMULA>
C7H8FN3O4

> <MOLECULAR_WEIGHT>
217.1545

> <EXACT_MASS>
217.049883964

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.13243343832331012

> <JCHEM_AVERAGE_POLARIZABILITY>
17.708393476190377

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-(5-fluoro-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)propanoic acid

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-3.8011726437267583

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.966678957406487

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7217034929349215

> <JCHEM_PKA_STRONGEST_BASIC>
8.648414656489392

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
44.848600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$