4628690
  -OEChem-10051720113D

 19 18  0     0  0  0  0  0  0999 V2000
   -2.1460   -0.0367    0.0108 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9328    0.3477   -1.3394 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1044    1.3399    0.8438 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6391   -1.2344    0.7424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3794    1.7988    0.0683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389   -0.1930   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5641   -0.4124    0.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9756   -0.5522    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7908    0.6673   -0.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512   -1.7250   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4015   -1.0301   -1.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    0.7144   -1.1259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2758   -1.3121    1.1205 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980    0.4074    1.2868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9057    0.4682   -1.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9181    1.6508    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8097    0.5013   -0.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0068   -2.6558   -0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684   -1.7963   -0.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03211

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(O)(=O)CCC(=C)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C5H9O4P/c1-5(4-6)2-3-10(7,8)9/h4H,1-3H2,(H2,7,8,9)

> <INCHI_KEY>
UBLMBCUBDKMVMQ-UHFFFAOYSA-N

> <FORMULA>
C5H9O4P

> <MOLECULAR_WEIGHT>
164.0963

> <EXACT_MASS>
164.023845288

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0934192102382654

> <JCHEM_AVERAGE_POLARIZABILITY>
13.91123569382555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-methylidene-4-oxobutyl)phosphonic acid

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-1.023435074

> <ALOGPS_LOGS>
-1.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.287967588124063

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8049979062108

> <JCHEM_PKA_STRONGEST_BASIC>
-4.473418956053736

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
36.2933

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$