Mrv1572004221606172D          

 40 44  0  0  1  0            999 V2000
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   -3.8416    1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5654    3.8841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0974    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5961    4.4225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8099    5.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5526    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3974    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    4.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2026    1.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7474    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5099    2.1730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651    3.6020    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2724    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2026    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5526    2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.6151    0.7441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM019985

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)C(=C[C@]21C)C#N)C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C32H43NO4/c1-27(2)11-13-32(26(36)37-8)14-12-31(7)24(20(32)17-27)21(34)15-23-29(5)16-19(18-33)25(35)28(3,4)22(29)9-10-30(23,31)6/h15-16,20,22,24H,9-14,17H2,1-8H3/t20-,22-,24-,29-,30+,31+,32-/m0/s1

> <INCHI_KEY>
WPTTVJLTNAWYAO-KPOXMGGZSA-N

> <FORMULA>
C32H43NO4

> <MOLECULAR_WEIGHT>
505.699

> <EXACT_MASS>
505.319208869

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
58.04128285948447

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (4aS,6aR,6bS,8aR,12aS,14aR,14bS)-11-cyano-2,2,6a,6b,9,9,12a-heptamethyl-10,14-dioxo-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,12a,14,14a,14b-octadecahydropicene-4a-carboxylate

> <ALOGPS_LOGP>
5.29

> <JCHEM_LOGP>
6.550431909333334

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.332050428017566

> <JCHEM_POLAR_SURFACE_AREA>
84.23

> <JCHEM_REFRACTIVITY>
144.36219999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bardoxolone methyl

> <JCHEM_VEBER_RULE>
0

> <NAME>
Bardoxolone methyl

> <CAS>
218600-53-4

$$$$