Mrv0541 02231218172D          

 46 50  0  0  1  0            999 V2000
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   13.0237    0.3274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9522   -0.9785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1103   -0.5256    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.1103    0.2993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9309   -0.9438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8476    0.7402    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.5950    0.3165    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4092   -1.7972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6815    0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8476   -0.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3960    0.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6684   -2.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5950   -0.5428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1527   -2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0209    1.5766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1664   -0.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9262   -1.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3925   -1.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2238    0.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8698    1.6717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9373   -0.1189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3777   -1.8089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3845   -0.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3126   -0.0905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5680   -2.9691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7431   -2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4654    2.1863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7155    2.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1051   -2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -1.3826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -0.1957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9269   -2.4628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 31  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB06581

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12[C@@H](CC[C@@]1(CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)CC(C)(C)C(O)=O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C36H56O6/c1-21(2)22-12-17-36(30(40)41)19-18-34(8)23(28(22)36)10-11-25-33(7)15-14-26(42-27(37)20-31(3,4)29(38)39)32(5,6)24(33)13-16-35(25,34)9/h22-26,28H,1,10-20H2,2-9H3,(H,38,39)(H,40,41)/t22-,23+,24-,25+,26-,28+,33-,34+,35+,36-/m0/s1

> <INCHI_KEY>
YJEJKUQEXFSVCJ-WRFMNRASSA-N

> <FORMULA>
C36H56O6

> <MOLECULAR_WEIGHT>
584.8262

> <EXACT_MASS>
584.407689524

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9910696879633198

> <JCHEM_AVERAGE_POLARIZABILITY>
67.96899523670287

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-[(3-carboxy-3,3-dimethylpropanoyl)oxy]-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

> <ALOGPS_LOGP>
5.88

> <JCHEM_LOGP>
8.004727817666666

> <ALOGPS_LOGS>
-6.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.877699154043393

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.159329401567933

> <JCHEM_PKA_STRONGEST_BASIC>
-7.054463660661719

> <JCHEM_POLAR_SURFACE_AREA>
100.9

> <JCHEM_REFRACTIVITY>
161.7458

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06581

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bevirimat

> <SYNONYMS>
Bevirimat

$$$$