834
  Mrv1652305271900222D          

 34 38  0  0  1  0            999 V2000
    7.1785    1.0770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020   -2.4777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.6905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6514   -0.7845    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370   -1.1970    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4321    0.2919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9370    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4321   -1.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9135   -0.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.0405    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2224   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9502   -2.0563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6514    0.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4717   -1.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2093   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4651   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003    0.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7070   -0.7373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6933   -2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9250   -1.1728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181   -2.0680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7687    1.2595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.6905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4369    1.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.2780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7212   -1.4408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5110   -1.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  2 25  2  0  0  0  0
  3 29  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 33  1  6  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  1  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  1  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 18  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 21  2  0  0  0  0
 19 26  3  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 25  1  0  0  0  0
 23 27  1  0  0  0  0
 24 28  2  0  0  0  0
 26 30  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2907

> <DATABASE_NAME>
t3db

> <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>
(10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-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>
19.026453111194126

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865694260449281

> <JCHEM_PKA_STRONGEST_BASIC>
4.8896310300256856

> <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>
(10S,11S,14S,15S,17R)-17-[4-(dimethylamino)phenyl]-14-hydroxy-15-methyl-14-(prop-1-yn-1-yl)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-1,6-dien-5-one

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2907

> <NAME>
Mifepristone

> <CAS>
84371-65-3

> <SYNONYMS>
11-(4-DIMETHYLAMINO-phenyl)-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,13,14,15,16,17-dodec ahydro-cyclopenta[a]phenanthren-3-one; Corlux; Korlym; Mefipil; Mifegyne; Mifeprex; Mifepriston; Mifepristona; Mifépristone; Mifepristonum; RU-486; RU486

> <TYPES>
Organic Compound; Amine; Ester; Drug; Hormone Antagonist; Metabolite; Abortifacient Agent, Steroidal; Contraceptive, Oral, Synthetic; Contraceptive, Postcoital, Synthetic; Luteolytic Agent; Menstruation-Inducing Agent; Synthetic Compound

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