Mrv1718009231821492D          

 34 38  0  0  1  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    7.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5911    6.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6282    7.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    5.8519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.9499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4861   -1.2329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  2  0  0  0  0
 12  8  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 19 18  1  0  0  0  0
 21  6  2  0  0  0  0
 21  7  1  0  0  0  0
 22  8  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 20  2  0  0  0  0
 24 11  2  0  0  0  0
 24 20  1  0  0  0  0
 25 12  2  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 26 21  1  6  0  0  0
 27 15  2  0  0  0  0
 27 23  1  0  0  0  0
 28 22  1  6  0  0  0
 28 26  1  0  0  0  0
 28 27  1  0  0  0  0
 29 16  1  0  0  0  0
 29 17  1  0  0  0  0
 29 18  1  0  0  0  0
 30 24  1  0  0  0  0
 31 19  1  0  0  0  0
 31 25  1  0  0  0  0
 26 32  1  1  0  0  0
 28 33  1  1  0  0  0
 20 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01445

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CCC2=C(O)C(O)=CC=C2[C@@]1([H])C1=CC=C(OCCN2CCCC2)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO3/c30-26-15-14-24-25(28(26)31)13-12-23(20-6-2-1-3-7-20)27(24)21-8-10-22(11-9-21)32-19-18-29-16-4-5-17-29/h1-3,6-11,14-15,23,27,30-31H,4-5,12-13,16-19H2/t23-,27+/m1/s1

> <INCHI_KEY>
JCTZZYPQTCJQEQ-KCWPFWIISA-N

> <FORMULA>
C28H31NO3

> <MOLECULAR_WEIGHT>
429.56

> <EXACT_MASS>
429.230393862

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
48.4392251810641

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalene-1,2-diol

> <ALOGPS_LOGP>
5.48

> <JCHEM_LOGP>
5.528912519764154

> <ALOGPS_LOGS>
-5.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.990787651110871

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.692470166053717

> <JCHEM_PKA_STRONGEST_BASIC>
8.906109538619734

> <JCHEM_POLAR_SURFACE_AREA>
52.93000000000001

> <JCHEM_REFRACTIVITY>
128.81249999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01445

> <NAME>
5-hydroxy-lasofoxifene (5-OHLAS)

$$$$