Mrv1718010261720072D          

 63 67  0  0  1  0            999 V2000
   -0.8188   -5.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -4.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3574   -3.7270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1695   -3.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9816   -4.0174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7937   -4.1626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -3.3505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6059   -4.3079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6485   -4.9748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5867   -2.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1402   -2.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4034   -3.0513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0962   -2.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5069   -1.7561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7475   -2.9779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2793   -3.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5596   -2.8327    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0278   -2.2020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0914   -3.4634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -3.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838   -2.5422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9960   -2.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2763   -1.6211    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -3.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -2.8825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2475   -3.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -4.6060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0058   -4.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -3.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6232   -4.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9672   -4.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6520   -1.9115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507   -1.3439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5543   -1.0923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8399   -2.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9812   -1.2439    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -1.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8111   -4.2393    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5308   -5.0152    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3429   -4.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1551   -4.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748   -5.5007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6869   -5.3555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628   -5.6358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066   -6.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9384   -6.7621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6581   -7.5381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822   -7.2578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3778   -8.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340   -7.8184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5945   -6.2766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3142   -7.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -5.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4319   -6.1777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9990   -4.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4485   -4.9989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866   -5.2094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4672   -3.7538    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1073   -4.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5542   -4.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -5.2490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1793   -5.3180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  6  0  0  0
  4  5  3  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 16 13  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 22 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 36  1  0  0  0  0
 18 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 39 20  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 48 51  1  0  0  0  0
 46 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 41 54  1  0  0  0  0
 54 55  1  0  0  0  0
 39 56  1  0  0  0  0
 56 57  1  0  0  0  0
 56 58  1  0  0  0  0
 59 56  1  0  0  0  0
 59  3  1  0  0  0  0
 16 59  1  0  0  0  0
 59 60  1  1  0  0  0
 60 61  1  0  0  0  0
 60 62  1  0  0  0  0
 60 63  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01703

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]O[C@@]1(C#CC([H])([H])[H])C([H])([H])C([H])([H])[C@@]2([H])[C@@]3([H])C(=C4C(=C([H])C(=O)C([H])([H])C4([H])[H])C([H])([H])C3([H])[H])[C@@]([H])(C3=C([H])C([H])=C(NC([H])([H])[H])C([H])=C3[H])C([H])([H])[C@]12C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C28H33NO2/c1-4-14-28(31)15-13-25-23-11-7-19-16-21(30)10-12-22(19)26(23)24(17-27(25,28)2)18-5-8-20(29-3)9-6-18/h5-6,8-9,16,23-25,29,31H,7,10-13,15,17H2,1-3H3/t23-,24+,25-,27-,28-/m0/s1

> <INCHI_KEY>
IBLXOBHABOVXDY-WKWWZUSTSA-N

> <FORMULA>
C28H33NO2

> <MOLECULAR_WEIGHT>
415.577

> <EXACT_MASS>
415.251129307

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
48.68232489626096

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bS,10R,11aS)-1-hydroxy-11a-methyl-10-[4-(methylamino)phenyl]-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>
5.21

> <JCHEM_LOGP>
4.498021921000001

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.463170780298697

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.865693460039271

> <JCHEM_PKA_STRONGEST_BASIC>
4.63926625096543

> <JCHEM_POLAR_SURFACE_AREA>
49.33

> <JCHEM_REFRACTIVITY>
128.3461

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.62e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01703

> <NAME>
Monodemethylated mifepristone

> <UNII>
K1P8OGJ86J

$$$$