Mrv0541 02231217162D          

 22 21  0  0  1  0            999 V2000
    9.6684    2.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0106    3.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3527    4.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2599    3.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5882    3.2302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8375    3.5724    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    7.0868    3.9145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953    2.8217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1797    4.3231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7613    3.0249    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8403    2.2037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4329    3.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3539    4.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1836    3.1618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.8553    3.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6060    3.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2777    3.7777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1987    4.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0284    3.4355    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.7001    3.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4508    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1224    4.0514    0.0000 S   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03912

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(COP(O)(O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS

> <INCHI_IDENTIFIER>
InChI=1S/C11H23N2O7PS/c1-11(2,7-20-21(17,18)19)9(15)10(16)13-4-3-8(14)12-5-6-22/h9,15,22H,3-7H2,1-2H3,(H,12,14)(H,13,16)(H2,17,18,19)/t9-/m0/s1

> <INCHI_KEY>
InChIKey=JDMUPRLRUUMCTL-VIFPVBQESA-N

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
34.343342107584114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_EXACT_MASS>
358.096358302

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C11H23N2O7PS

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxy]phosphonic acid

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-1.6568477619999993

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MASS>
358.348

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.817068654191102

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7938632272564767

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4571278450461933

> <JCHEM_POLAR_SURFACE_AREA>
145.19

> <JCHEM_REFRACTIVITY>
81.5778

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-3-hydroxy-2,2-dimethyl-3-({2-[(2-sulfanylethyl)carbamoyl]ethyl}carbamoyl)propoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03912

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4'-Phosphopantetheine

$$$$