444719
  -OEChem-10051719503D

 22 21  0     1  0  0  0  0  0999 V2000
   -3.2597    0.5164   -0.4002 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6158   -0.5725   -0.1447 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -1.8227    0.3642 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9384   -0.7000    0.7776 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819   -0.5438   -1.6211 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199    1.9187    0.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7805    0.8677    0.5067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6034    1.1711   -0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6302    0.1013    0.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -0.9362    0.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    0.8112    1.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9407    2.1481    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5306    1.2452   -1.1662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7110    0.0011    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3519   -0.8617   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6445    1.7191    0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8165    1.9527   -0.8920 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9781   -2.7297    0.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876   -1.4083    0.5804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7334   -1.8481   -0.2417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -0.8643   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1451   -0.9883    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  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  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02151

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H12NO3PS/c1-10-3-2-4(5)9(6,7)8/h4H,2-3,5H2,1H3,(H2,6,7,8)/t4-/m1/s1

> <INCHI_KEY>
XKCSXHUCPYVQIW-SCSAIBSYSA-N

> <FORMULA>
C4H12NO3PS

> <MOLECULAR_WEIGHT>
185.182

> <EXACT_MASS>
185.027550457

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6991283473609818

> <JCHEM_AVERAGE_POLARIZABILITY>
17.027186041035822

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1R)-1-amino-3-(methylsulfanyl)propyl]phosphonic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-1.7439961753953879

> <ALOGPS_LOGS>
-0.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.934665827073172

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.24282916731141904

> <JCHEM_PKA_STRONGEST_BASIC>
10.212250812039613

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
41.7539

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$