447196
  -OEChem-10051720033D

 23 23  0     1  0  0  0  0  0999 V2000
    3.7127   -2.1423    0.5905 I   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091    0.4632    1.8218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273    1.9040   -0.9897 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3815    1.0234    0.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6503    1.0967    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -0.3118   -0.6980 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765   -1.5706   -0.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5038    1.4778   -0.2581 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2388   -0.8768   -1.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1899   -1.0575    0.0721 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2303    1.0759   -0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0432   -1.1886   -0.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4771    0.2463    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2601   -0.7983    0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5589    0.6588    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6870   -0.1936   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0688   -1.8281   -1.6325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7764   -1.7719    0.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7823   -2.2415   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -1.7845    0.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3356   -2.4526   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6743    2.4792   -0.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7993    1.3042    2.2895 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>
DB02818

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H8IN3O4/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>
AXXYLTBQIQBTES-BYPYZUCNSA-N

> <FORMULA>
C7H8IN3O4

> <MOLECULAR_WEIGHT>
325.0606

> <EXACT_MASS>
324.955949179

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.09044202751209263

> <JCHEM_AVERAGE_POLARIZABILITY>
23.05376342864219

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-3.01562789051218

> <ALOGPS_LOGS>
-1.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.801736091717649

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.989014488230971

> <JCHEM_PKA_STRONGEST_BASIC>
8.190762219132665

> <JCHEM_POLAR_SURFACE_AREA>
112.73000000000002

> <JCHEM_REFRACTIVITY>
57.9947

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$