Mrv1909 12101918562D          

 35 40  0  0  0  0            999 V2000
    2.5105    0.8056    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2279    1.2250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0506    2.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    2.1193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8900    1.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    0.8093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0635    0.3936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    0.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3451    1.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653    2.0578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3713    0.3963    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0841    0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0777   -0.8427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3719   -0.4303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3652   -2.0622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0774   -1.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3303   -0.8335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7410   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7512   -1.6322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0488   -2.0514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7982    0.3908    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7933   -0.4341    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2176   -0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2226    0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150   -0.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0720   -0.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3587   -2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032   -1.2312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4728   -2.0408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064    2.0618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2279    1.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5105    2.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 14 17  1  0  0  0  0
 15 19  2  0  0  0  0
 18 16  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  1  0  0  0  0
  9 10  1  0  0  0  0
  1  5  1  6  0  0  0
 10 11  2  0  0  0  0
 11  6  1  0  0  0  0
 18 23  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
  1  2  1  1  0  0  0
 12  9  1  1  0  0  0
 12 15  1  0  0  0  0
 26 27  1  0  0  0  0
 27  1  1  0  0  0  0
  1 24  1  0  0  0  0
 25 26  1  0  0  0  0
 12 13  1  0  0  0  0
 24 28  1  1  0  0  0
 14 25  1  0  0  0  0
 14 29  1  1  0  0  0
 24 13  1  0  0  0  0
 16 30  1  1  0  0  0
 14 15  1  0  0  0  0
 25 31  1  6  0  0  0
  6  7  2  0  0  0  0
 22 32  2  0  0  0  0
  2  3  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  1  0  0  0  0
 33 34  1  0  0  0  0
  3  4  1  0  0  0  0
 33 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15585

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@]3(CCCO3)[C@@]1(C)C[C@H](C1=CC=C(C=C1)N(C)C)C1=C3CCC(=O)C=C3[C@H](C)C[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H39NO2/c1-19-16-25-27-12-14-30(13-5-15-33-30)29(27,2)18-26(20-6-8-21(9-7-20)31(3)4)28(25)23-11-10-22(32)17-24(19)23/h6-9,17,19,25-27H,5,10-16,18H2,1-4H3/t19-,25+,26-,27+,29+,30+/m1/s1

> <INCHI_KEY>
HFDGABTZPISMDD-IEVXGSBISA-N

> <FORMULA>
C30H39NO2

> <MOLECULAR_WEIGHT>
445.647

> <EXACT_MASS>
445.2980795

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
52.9099136744578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,3bS,5R,10R,11aS)-10-[4-(dimethylamino)phenyl]-5,11a-dimethyl-2,3,3a,3b,4,5,7,8,9,10,11,11a-dodecahydrospiro[cyclopenta[a]phenanthrene-1,2'-oxolan]-7-one

> <ALOGPS_LOGP>
5.82

> <JCHEM_LOGP>
5.404717579666666

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.371362349028743

> <JCHEM_PKA_STRONGEST_BASIC>
4.8896333859264685

> <JCHEM_POLAR_SURFACE_AREA>
29.54

> <JCHEM_REFRACTIVITY>
136.34069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
digoxigenin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB15585

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
ORG-31710

$$$$