Mrv1909 05141920162D          

 36 41  0  0  0  0            999 V2000
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   -2.8133   -1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8133   -0.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5276   -1.5712    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2421   -1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3142    0.0787    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7991   -0.5886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    0.3336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3842   -0.3337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3842   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446   -0.3337    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0446   -1.1587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8292    0.7461    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7373    1.5711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0446    0.4912    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0446    1.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6698   -0.7462    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6698    0.0787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0987   -0.7462    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.3142    1.4136    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1303    2.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988    1.1586    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0988    1.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5276    1.9837    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2422    2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  0  0  0  0
  1  9  1  0  0  0  0
  9  2  1  0  0  0  0
 26  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
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 14  6  1  0  0  0  0
 16  7  1  0  0  0  0
 11  7  1  0  0  0  0
 24  8  1  0  0  0  0
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 35 36  1  6  0  0  0
M  END
> <DATABASE_ID>
DB05450

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12C[C@@]3([H])[C@]4([H])CC[C@]5([H])C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O3/c1-16-7-12-27(29-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(28)8-10-25(18,3)21(20)9-11-26(22,24)4/h16-24,28H,5-15H2,1-4H3/t16-,17+,18-,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1

> <INCHI_KEY>
GMBQZIIUCVWOCD-UQHLGXRBSA-N

> <FORMULA>
C27H44O3

> <MOLECULAR_WEIGHT>
416.6365

> <EXACT_MASS>
416.329045274

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
74

> <JCHEM_AVERAGE_POLARIZABILITY>
51.430575064717715

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,2'S,4'S,5R,7'S,8'R,9'S,12'S,13'S,16'S,18'R)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-16'-ol

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
5.332884935333334

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.2963963211217

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3560752133131748

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
119.41590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.28e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[(2S)-1-(6-amino-2-{[(2S)-1-{2-amino-5-[(diaminomethylidene)amino]pentanoyl}pyrrolidin-2-yl]formamido}hexanoyl)pyrrolidin-2-yl]formamido}-N-[3-carbamoyl-1-({1-[(1-{[({1-[(1-carbamoyl-3-methanesulfonylpropyl)carbamoyl]-3-methylbutyl}carbamoyl)methyl](methyl)carbamoyl}-2-phenylethyl)carbamoyl]-2-phenylethyl}carbamoyl)propyl]pentanediamide

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB05450

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Smilagenin

> <SYNONYMS>
(25R)-5beta-Spirostan-3beta-ol; (25R)-Spirostan-3beta-ol; Isosarsapogenin; Smilagenin

> <INTERNATIONAL_BRANDS>
Cogane

$$$$