Mrv1902 02031923462D          

 34 38  0  0  0  0            999 V2000
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   -1.1068   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8213   -2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3220   -1.2374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3923   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    0.2549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3222    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3061   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3923    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2502   -2.4749    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3221   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0366    0.8249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0365   -0.8251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0365   -1.6501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8212    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5357    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2502    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9646    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2501    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9646    1.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  8 16  2  0  0  0  0
  9  3  1  0  0  0  0
  9 20  1  0  0  0  0
  9 17  1  1  0  0  0
 10  9  1  0  0  0  0
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 20 11  1  0  0  0  0
 14 11  1  0  0  0  0
 18 12  1  0  0  0  0
 12 14  1  0  0  0  0
 18 13  1  0  0  0  0
 13 15  1  0  0  0  0
 20 18  1  0  0  0  0
 18 19  1  1  0  0  0
 20 21  1  6  0  0  0
 15 22  1  1  0  0  0
 12 23  1  1  0  0  0
 27 22  2  0  0  0  0
 22 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 24 28  2  0  0  0  0
 25 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 12 32  1  6  0  0  0
 32 33  3  0  0  0  0
 33 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00834

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#CC)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H35NO2/c1-5-15-29(32)16-14-26-24-12-8-20-17-22(31)11-13-23(20)27(24)25(18-28(26,29)2)19-6-9-21(10-7-19)30(3)4/h6-7,9-10,17,24-26,32H,8,11-14,16,18H2,1-4H3/t24-,25+,26-,28-,29-/m0/s1

> <INCHI_KEY>
VKHAHZOOUSRJNA-GCNJZUOMSA-N

> <FORMULA>
C29H35NO2

> <MOLECULAR_WEIGHT>
429.5937

> <EXACT_MASS>
429.266779369

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.691487546060486

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3aS,3bS,10R,11aS)-10-[4-(dimethylamino)phenyl]-1-hydroxy-11a-methyl-1-(prop-1-yn-1-yl)-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
5.133287652333334

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.463170780284962

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865693462049858

> <JCHEM_PKA_STRONGEST_BASIC>
4.889631030025677

> <JCHEM_POLAR_SURFACE_AREA>
40.54

> <JCHEM_REFRACTIVITY>
132.58089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.36e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mifepristone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00834

> <SECONDARY_ACCESSION_NUMBERS>
APRD00432

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mifepristone

> <SYNONYMS>
Mifepriston; Mifepristona; Mifépristone; Mifepristone; Mifepristonum

> <PRODUCTS>
Korlym; Mifegymiso; Mifepristone; Mifiso; Mpm Pak

> <INTERNATIONAL_BRANDS>
Corlux; Mefipil; Mifegyne; Mifeprex

$$$$