Mrv0541 05041401352D          

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M  END
> <DATABASE_ID>
DB02329

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])C(=O)C=C2[C@]4([H])C[C@](C)(CC[C@]4(C)CC[C@@]32C)C(O)=O)C1(C)C)OC(=O)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C34H50O7/c1-29(2)23-10-13-34(7)27(32(23,5)12-11-24(29)41-26(38)9-8-25(36)37)22(35)18-20-21-19-31(4,28(39)40)15-14-30(21,3)16-17-33(20,34)6/h18,21,23-24,27H,8-17,19H2,1-7H3,(H,36,37)(H,39,40)/t21-,23-,24-,27+,30+,31-,32-,33+,34+/m0/s1

> <INCHI_KEY>
OBZHEBDUNPOCJG-WBXJDKIVSA-N

> <FORMULA>
C34H50O7

> <MOLECULAR_WEIGHT>
570.7566

> <EXACT_MASS>
570.355653954

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9943314657679359

> <JCHEM_AVERAGE_POLARIZABILITY>
64.9946742114864

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4aS,6aS,6bR,8aR,10S,12aS,12bR,14bR)-10-[(3-carboxypropanoyl)oxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-2-carboxylic acid

> <ALOGPS_LOGP>
5.46

> <JCHEM_LOGP>
6.297316193666665

> <ALOGPS_LOGS>
-5.89

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.662149936748952

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.040276031722087

> <JCHEM_PKA_STRONGEST_BASIC>
-5.0980505969918095

> <JCHEM_POLAR_SURFACE_AREA>
117.97

> <JCHEM_REFRACTIVITY>
154.3133

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.38e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02329

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00848

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carbenoxolone

> <SYNONYMS>
Carbenoxolona; Carbenoxolone

> <INTERNATIONAL_BRANDS>
Carbelone; Carbosan; Carboxe; Copu; Herpesan; Rösch & Handel; Rowadermat; Rowagel; Sanodin

> <SALTS>
Carbenoxolone disodium

$$$$