581
  Mrv0541 02231214472D          

 23 24  0  0  1  0            999 V2000
    5.6655   -0.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2530    1.5382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -0.5564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1175    0.4986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8626    1.7931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -2.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -3.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.2064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.0507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    2.7757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.9689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.2686    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3329    0.7536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9980    0.7536    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0780    1.5382    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -0.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9509   -1.7939    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -2.2064    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.7939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -0.9689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2134    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0780    2.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -0.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  1  1  6  0  0  0
 16  1  1  1  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 20  1  0  0  0  0
 13  4  1  1  0  0  0
 15  5  1  1  0  0  0
 17  6  1  6  0  0  0
 18  7  1  1  0  0  0
 19  8  1  1  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  1  1  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 23  1  1  0  0  0
M  END
> <DATABASE_ID>
DB00581

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4-6(16)7(17)8(18)11(21-4)22-9-5(2-14)23-12(20,3-15)10(9)19/h4-11,13-20H,1-3H2/t4-,5-,6+,7+,8-,9-,10+,11+,12-/m1/s1

> <INCHI_KEY>
JCQLYHFGKNRPGE-FCVZTGTOSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000535300147412611

> <JCHEM_AVERAGE_POLARIZABILITY>
31.483053920443872

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5R,6R)-2-{[(2R,3S,4S,5R)-4,5-dihydroxy-2,5-bis(hydroxymethyl)oxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.26

> <JCHEM_LOGP>
-4.528834963666666

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.143589745896831

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.279233031724532

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835653436563

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.7741

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.92e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00581

> <SECONDARY_ACCESSION_NUMBERS>
APRD01063

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Lactulose

> <SYNONYMS>
4-O-beta-D-Galactopyranosyl-D-fructofuranose; 4-O-beta-D-Galactopyranosyl-D-fructose; Lactulosa; Lactulose; Lactulosum

> <PRODUCTS>
Cephulac Syr 667mg/ml; Chronulac Syr; Chronulac Syr 667mg/ml; Comalose R Sirop 10gm/15ml; Constulose; Duphalac; Duphalac Dry; Enulose; Gen-lac - Liq 667mg/ml; Generlac; Jamp-lactulose; Kristalose; Lactulax Sirop 10gm/15ml; Lactulose; Lactulose Solution; Lactulose Solution USP; Lactulose Solution USP - Liq 667mg/ml; Lactulose Solution, USP 667mg/ml; Lactulose Syrup; M-lactulose; Orb-lactulose; PHL-lactulose Soln 667mg/ml; PMS-lactulose Syr 667mg/ml; PMS-lactulose-pharma; Pharma-lactulose; Pro-lactulose - 667; Ratio-lactulose; Teva-lactulose; Woodward's Laxative Syrup

> <INTERNATIONAL_BRANDS>
Bifiteral; Cephulac; Cholac; Chronulac; Constilac; Laevolac

$$$$