65781
  Mrv0541 02231218072D          

 27 29  0  0  1  0            999 V2000
    5.3063    2.0741    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9007   -2.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1463   -3.1531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3031    2.8991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4813    2.0709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1312    2.0772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673   -1.2831    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8673   -0.4581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1298   -1.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1298   -0.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -1.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -1.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5818   -0.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8673    0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2962   -0.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5505   -2.4339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -2.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5686    0.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0470   -0.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3094    1.2491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0537    0.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7697    1.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4826    0.8139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7729    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727   -1.9844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 22  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  1  0  0  0
  9 12  1  0  0  0  0
  9 18  1  1  0  0  0
  9 19  1  0  0  0  0
 10 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 17 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05265

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC3=CC(C(C)C)=C(C=C3[C@@]1(C)CCC[C@@]2(C)C(O)=O)S(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O5S/c1-12(2)14-10-13-6-7-17-19(3,8-5-9-20(17,4)18(21)22)15(13)11-16(14)26(23,24)25/h10-12,17H,5-9H2,1-4H3,(H,21,22)(H,23,24,25)/t17-,19-,20-/m1/s1

> <INCHI_KEY>
IWCWQNVIUXZOMJ-MISYRCLQSA-N

> <FORMULA>
C20H28O5S

> <MOLECULAR_WEIGHT>
380.498

> <EXACT_MASS>
380.165744696

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9992224589819074

> <JCHEM_AVERAGE_POLARIZABILITY>
41.23923303099167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4aS,10aR)-1,4a-dimethyl-7-(propan-2-yl)-6-sulfo-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid

> <ALOGPS_LOGP>
1.50

> <JCHEM_LOGP>
4.929671444666667

> <ALOGPS_LOGS>
-4.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.8910622691475085

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4779680286063406

> <JCHEM_POLAR_SURFACE_AREA>
91.66999999999999

> <JCHEM_REFRACTIVITY>
100.06649999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.26e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05265

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ecabet

> <SYNONYMS>
Ecabet; Ecabetum

> <INTERNATIONAL_BRANDS>
Gastrom

> <SALTS>
Ecabet sodium

$$$$