Mrv1909 08301915392D          

 30 33  0  0  0  0            999 V2000
   -2.8508    1.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8520    0.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1372    0.4042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1390    2.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1414    2.8823    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4235    1.6482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4247    0.8197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7117    0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    2.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7094    2.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0064    0.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    0.4092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332    0.8209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    1.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7180    2.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7160    2.8822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482    0.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622    0.8222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7123   -0.4182    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4306   -0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.6468    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7209   -2.0637    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0043   -1.6529    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8253    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1496   -2.0561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8622   -1.6404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246   -2.8887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7084   -2.0684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  7  2  0  0  0  0
 14 15  1  0  0  0  0
  1  2  2  0  0  0  0
 15 16  2  0  0  0  0
 16 11  1  0  0  0  0
  6  4  2  0  0  0  0
 16 17  1  0  0  0  0
  6  9  1  0  0  0  0
 14 18  1  0  0  0  0
  7  8  1  0  0  0  0
 18 19  1  0  0  0  0
  8 12  1  0  0  0  0
 20  8  1  1  0  0  0
 20 21  1  0  0  0  0
 11  9  1  0  0  0  0
  4  1  1  0  0  0  0
  9 10  2  0  0  0  0
  4  5  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 11 12  2  0  0  0  0
 22 26  1  1  0  0  0
  6  7  1  0  0  0  0
 26 27  1  0  0  0  0
 12 13  1  0  0  0  0
 23 28  1  6  0  0  0
  2  3  1  0  0  0  0
 24 29  1  1  0  0  0
 13 14  2  0  0  0  0
 25 30  1  6  0  0  0
M  END
> <DATABASE_ID>
DB15477

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1C2=CC=CC(O)=C2C(=O)C2=C1C=C(CO)C=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14?,17-,19+,20-,21+/m1/s1

> <INCHI_KEY>
AFHJQYHRLPMKHU-CGISPIQUSA-N

> <FORMULA>
C21H22O9

> <MOLECULAR_WEIGHT>
418.398

> <EXACT_MASS>
418.126382288

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.96575978933893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,8-dihydroxy-3-(hydroxymethyl)-10-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-9,10-dihydroanthracen-9-one

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
0.41498972566666675

> <ALOGPS_LOGS>
-2.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.967668310441187

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.3058630409523

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8760950931312097

> <JCHEM_POLAR_SURFACE_AREA>
167.91

> <JCHEM_REFRACTIVITY>
103.79309999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.63e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium taurocholate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15477

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Alloin

> <SYNONYMS>
Aloin; Aloin, Cape; Aloin, curaco

> <PRODUCTS>
Aid-lax Tab; Alsiline; Bicholate Lilas Tab; Bilex Tab; Carters Little Pills Tab; Lax-BO Tab; Laxatif Tab; Laxative Tab; Laxavite Tab; Robol Tab; Triolax Tab

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