3082729
  -OEChem-10051720173D

 19 18  0     1  0  0  0  0  0999 V2000
    0.6655    0.5256    0.6088 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5935    0.1008   -0.0844 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.1429   -1.2414    0.6428 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    1.2229    0.4968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    1.3865    0.8851 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305    0.0057   -1.5856 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4933    0.8464   -1.2768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080   -1.8356   -0.0686 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8207   -0.7130    0.4452 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3582   -0.8620    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    0.5639   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8902   -0.7167    1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0655   -1.7894    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2687   -0.8981   -1.0698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561   -1.7862    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -2.7124    0.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9908   -1.6295    0.3385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5357    1.2362    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004    2.2095    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  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  6  2  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03544

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO5PS/c4-2(3(5)6)1-11-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1

> <INCHI_KEY>
MNEMQJJMDDZXRO-REOHCLBHSA-N

> <FORMULA>
C3H8NO5PS

> <MOLECULAR_WEIGHT>
201.138

> <EXACT_MASS>
200.986079573

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7554658634198843

> <JCHEM_AVERAGE_POLARIZABILITY>
16.247714722022025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-3-(phosphonosulfanyl)propanoic acid

> <ALOGPS_LOGP>
-2.29

> <JCHEM_LOGP>
-3.044373202814537

> <ALOGPS_LOGS>
-0.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3665553668392145

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5043312744733894

> <JCHEM_PKA_STRONGEST_BASIC>
9.897232629610398

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000002

> <JCHEM_REFRACTIVITY>
39.5232

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$