2916
  -OEChem-04182301523D

 16 15  0     0  0  0  0  0  0999 V2000
   -0.0946    1.0585   -0.0787 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6745   -0.0611   -0.0667 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.8106   -0.8337    1.3536 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    0.9580   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420   -0.9942   -1.2451 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8515   -0.4771    0.0520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -0.1710   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871    0.5204   -0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3303   -0.8387   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2988   -0.7691    0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8836    1.1862    0.8571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    1.1225   -0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7971   -1.0862   -0.7635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -0.0095   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5325   -1.4880    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8408    0.5957   -0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  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
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB17640

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCSP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H8NO3PS/c3-1-2-8-7(4,5)6/h1-3H2,(H2,4,5,6)

> <INCHI_KEY>
RZPNFYXFSHGGBE-UHFFFAOYSA-N

> <FORMULA>
C2H8NO3PS

> <MOLECULAR_WEIGHT>
157.12

> <EXACT_MASS>
156.996251294

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9836087593979748

> <JCHEM_AVERAGE_POLARIZABILITY>
13.310596889885236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2-aminoethyl)sulfanyl]phosphonic acid

> <JCHEM_LOGP>
-2.1878460497730505

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
33.6933

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
phosphocysteamine

> <JCHEM_VEBER_RULE>
0

$$$$