192579
  -OEChem-10051719553D

 22 21  0     1  0  0  0  0  0999 V2000
    0.2674   -0.0400    0.4775 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1042    0.0775    0.0652 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    1.4825   -0.7062 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2531   -0.6447   -0.8151 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4194    0.1909    1.5276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0206    1.5983    0.8811 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8097    0.9798   -1.2912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4735   -1.6105   -0.0601 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368   -0.6925    0.4158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0614   -1.1634   -0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6491   -0.8703   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7808    0.6923   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4638   -0.6819    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8487   -2.1636    0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0359   -1.2152   -1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4920   -0.8972   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484   -1.8920    0.0421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3720   -1.3511    0.3460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740   -2.5533    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5686    2.1841   -0.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1779   -0.3263   -0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2239    2.4864    0.5175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  6 12  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02461

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
N[C@@H](CSCP(O)(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO5PS/c5-3(4(6)7)1-12-2-11(8,9)10/h3H,1-2,5H2,(H,6,7)(H2,8,9,10)/t3-/m0/s1

> <INCHI_KEY>
IIALWEPLPCANHU-VKHMYHEASA-N

> <FORMULA>
C4H10NO5PS

> <MOLECULAR_WEIGHT>
215.165

> <EXACT_MASS>
215.001729637

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.140134080302822

> <JCHEM_AVERAGE_POLARIZABILITY>
18.22958651221214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-[(phosphonomethyl)sulfanyl]propanoic acid

> <ALOGPS_LOGP>
-2.30

> <JCHEM_LOGP>
-3.1637785476062317

> <ALOGPS_LOGS>
-0.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.348558230898775

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4934068262059617

> <JCHEM_PKA_STRONGEST_BASIC>
9.201206869079792

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000002

> <JCHEM_REFRACTIVITY>
43.3513

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$