Mrv1909 02282018042D          

 22 21  0  0  0  0            999 V2000
    5.0013   -0.2062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7267   -0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5600   -0.7895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5003   -0.5906    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  6  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
 11 10  2  0  0  0  0
 11 13  1  0  0  0  0
 13 12  1  1  0  0  0
 13 15  1  0  0  0  0
 15 17  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  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>
JDMUPRLRUUMCTL-VIFPVBQESA-N

> <FORMULA>
C11H23N2O7PS

> <MOLECULAR_WEIGHT>
358.348

> <EXACT_MASS>
358.096358302

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006045839543858369

> <JCHEM_AVERAGE_POLARIZABILITY>
34.34334211347495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.817068652524538

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7936872917546842

> <JCHEM_PKA_STRONGEST_BASIC>
-2.012116793022482

> <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>
4'-phosphopantetheine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03912

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02624

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
D-pantetheine 4'-phosphate

> <SYNONYMS>
(2R)-2-Hydroxy-N-(3-((2-mercaptoethyl)amino)-3-oxopropyl)-3,3-dimethyl-4-(phosphonooxy)butanamide; 4'-Phosphopantetheine; Pantetheine-4'-phosphate; Phosphopantetheine

$$$$