Mrv1909 04182305522D          

  8  7  0  0  0  0            999 V2000
   -0.6039   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
M  END
> <DATABASE_ID>
DB17640

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB17640

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Phosphocysteamine

> <SYNONYMS>
Cysteamine s-phosphate; Cysteamine-s-phosphate; Ethanethiol, 2-amino-, 1-(dihydrogen phosphate); Ethanethiol, 2-amino-, dihydrogen phosphate (ester); Ethanethiol, 2-amino-, s-ester with phosphorothioic acid; Phosphocysteamine; Phosphorothioic acid, s-(2-aminoethyl) ester; S-(2-aminoethyl) dihydrogen phosphorothioate; S-(2-aminoethyl) phosphorothioate

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