Mrv2304 09082319012D          

 30 33  0  0  0  0            999 V2000
   -4.4254   -2.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -1.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2299   -0.7443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1018   -1.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5954   -0.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7782   -1.0828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4673   -1.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2718   -0.4315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5011    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8183    0.8239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1670    0.3175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6451    0.4628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253    1.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3935    1.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0178    2.1598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2693    0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0814    0.8984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6132    0.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4254    0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330   -0.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5208   -0.6534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7087   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -0.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8966   -0.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0844   -1.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1958   -1.8649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4473   -0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071   -1.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 12 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
  8 29  1  0  0  0  0
 11 29  1  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18044

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(CCC(O)=O)C1CCC2C3C(O)C(O)C4CC(O)CCC4(C)C3CC(O)C12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)

> <INCHI_KEY>
COCMFMBNEAMQMA-UHFFFAOYSA-N

> <FORMULA>
C24H40O6

> <MOLECULAR_WEIGHT>
424.578

> <EXACT_MASS>
424.282489008

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2892548641364924

> <JCHEM_AVERAGE_POLARIZABILITY>
47.58141751739905

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{4,5,7,11-tetrahydroxy-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanoic acid

> <JCHEM_LOGP>
1.4855445796666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.623218889870557

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475007386774329

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3963635541391076

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
112.07379999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-{4,5,7,11-tetrahydroxy-9a,11a-dimethyl-tetradecahydro-1H-cyclopenta[a]phenanthren-1-yl}pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18044

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
3alpha,6beta,7beta,12alpha-tetrahydroxy-5beta-cholan-24-oic acid

> <SYNONYMS>
(3alpha,5beta,6beta,7beta,12alpha)-3,6,7,12-Tetrahydroxycholan-24-oic acid; (3α,5β,6β,7β,12α)-3,6,7,12-Tetrahydroxycholan-24-oic acid; 3a,6b,7b,12a-(OH)4-5b-cholanic acid; 3alpha,6beta,7beta,12alpha-Tetrahydroxy-5beta-cholanoic acid

$$$$