Mrv0541 04191212142D          

 37 40  0  0  1  0            999 V2000
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   10.9974  -11.1723    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   13.2110  -12.2523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00769

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)COC(=O)CN(CC)CC)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H41NO6/c1-5-28(6-2)15-23(32)34-16-22(31)27(33)12-10-20-19-8-7-17-13-18(29)9-11-25(17,3)24(19)21(30)14-26(20,27)4/h13,19-21,24,30,33H,5-12,14-16H2,1-4H3/t19-,20-,21-,24+,25-,26-,27-/m0/s1

> <INCHI_KEY>
FWFVLWGEFDIZMJ-FOMYWIRZSA-N

> <FORMULA>
C27H41NO6

> <MOLECULAR_WEIGHT>
475.6175

> <EXACT_MASS>
475.293388049

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.49598708227640464

> <JCHEM_AVERAGE_POLARIZABILITY>
53.532570802192495

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl 2-(diethylamino)acetate

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.321406242666667

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.862597117154031

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.61231747929985

> <JCHEM_PKA_STRONGEST_BASIC>
6.993031921975499

> <JCHEM_POLAR_SURFACE_AREA>
104.13999999999999

> <JCHEM_REFRACTIVITY>
129.47769999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00769

> <SECONDARY_ACCESSION_NUMBERS>
APRD01018

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Hydrocortamate

> <SYNONYMS>
17-Hydroxycorticosterone, 21-(diethylamino)acetate; Hidrocortamato; Hydrocortamate; Hydrocortamatum

> <INTERNATIONAL_BRANDS>
Etacort; Magnacort; Ulcort; Ulcort top

> <SALTS>
Hydrocortamate hydrochloride

$$$$