Mrv1718005071816312D          

 36 35  0  0  0  0            999 V2000
    6.2606    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9787   -0.3210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5458   -0.3167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2606    0.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932    0.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9787   -1.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6500    0.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1794    0.7469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2807    0.6881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2173    0.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.2251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2223    1.0081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7884    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -0.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3595    0.1999    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2607   -0.0993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9764    0.3210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5434    0.3084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2655   -0.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6933   -0.0908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9715    1.1460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6477   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1833   -0.7398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2844   -0.6862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272    0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2150   -0.1913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    0.2168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -1.0162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.1999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4077   -0.3173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1223    0.0952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4054    0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1223   -0.0825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  7 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  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
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  1  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 31 32  1  0  0  0  0
 32 17  1  0  0  0  0
  5 33  1  0  0  0  0
 33 34  1  0  0  0  0
 22 35  1  0  0  0  0
 35 36  1  0  0  0  0
 31 29  1  0  0  0  0
 14 12  1  0  0  0  0
 18 20  1  0  0  0  0
  1  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11190

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CO)[C@@H](O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C22H42N4O8S2/c1-21(2,13-27)17(31)19(33)25-7-5-15(29)23-9-11-35-36-12-10-24-16(30)6-8-26-20(34)18(32)22(3,4)14-28/h17-18,27-28,31-32H,5-14H2,1-4H3,(H,23,29)(H,24,30)(H,25,33)(H,26,34)/t17-,18-/m0/s1

> <INCHI_KEY>
DJWYOLJPSHDSAL-ROUUACIJSA-N

> <FORMULA>
C22H42N4O8S2

> <MOLECULAR_WEIGHT>
554.721

> <EXACT_MASS>
554.24440572

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
59.41677010534338

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-N-[2-({2-[(2-{3-[(2R)-2,4-dihydroxy-3,3-dimethylbutanamido]propanamido}ethyl)disulfanyl]ethyl}carbamoyl)ethyl]-2,4-dihydroxy-3,3-dimethylbutanamide

> <ALOGPS_LOGP>
-0.25

> <JCHEM_LOGP>
-3.379128931333332

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.980423925289173

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.383448763384695

> <JCHEM_PKA_STRONGEST_BASIC>
-2.786005263248618

> <JCHEM_POLAR_SURFACE_AREA>
197.31999999999996

> <JCHEM_REFRACTIVITY>
139.8344

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pantethine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11190

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pantethine

> <SYNONYMS>
Bis(pantothenamidoethyl) disulfide; D-Bis(N-pantothenyl-beta-aminoethyl) disulfide; D-pantethine; Pantethine; Pantetina; Pantomin

> <PRODUCTS>
Puralor

$$$$