Mrv1909 08052217482D          

 36 40  0  0  1  0            999 V2000
    2.9559   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4256   -2.0127    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
    4.2868    0.8250    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
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8932    5.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057    5.2275    0.0000 C   0  0  0  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
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0862    5.7705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7537    4.6143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    1.4289    2.4749    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
    0.7145   -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
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1434   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  8  7  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 16 15  2  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 20 19  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 23  9  2  0  0  0  0
 23 10  1  0  0  0  0
 24 13  2  0  0  0  0
 24 14  1  0  0  0  0
 25 15  1  0  0  0  0
 25 21  2  0  0  0  0
 26 16  1  0  0  0  0
 27 21  1  0  0  0  0
 27 26  2  0  0  0  0
 28 22  1  1  0  0  0
 28 26  1  0  0  0  0
 29 23  1  6  0  0  0
 29 28  1  0  0  0  0
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 30 29  1  0  0  0  0
 31 17  1  0  0  0  0
 31 18  1  0  0  0  0
 31 19  1  0  0  0  0
 32  3  1  0  0  0  0
 32 25  1  0  0  0  0
 33 20  1  0  0  0  0
 33 24  1  0  0  0  0
 34 27  1  0  0  0  0
 34 30  1  0  0  0  0
 28 35  1  6  0  0  0
 29 36  1  1  0  0  0
M  END
> <DATABASE_ID>
DB13310

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C2=CC=C(OCCN3CCCC3)C=C2)C2=C(OC(C)(C)[C@@]1([H])C1=CC=CC=C1)C=C(OC)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C30H35NO3/c1-30(2)29(23-9-5-4-6-10-23)28(26-16-15-25(32-3)21-27(26)34-30)22-11-13-24(14-12-22)33-20-19-31-17-7-8-18-31/h4-6,9-16,21,28-29H,7-8,17-20H2,1-3H3/t28-,29+/m1/s1

> <INCHI_KEY>
XZEUAXYWNKYKPL-WDYNHAJCSA-N

> <FORMULA>
C30H35NO3

> <MOLECULAR_WEIGHT>
457.614

> <EXACT_MASS>
457.261693991

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0000338293295359

> <JCHEM_AVERAGE_POLARIZABILITY>
53.21125360738263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(2-{4-[(3R,4R)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]phenoxy}ethyl)pyrrolidine

> <ALOGPS_LOGP>
6.75

> <JCHEM_LOGP>
6.0258827403333335

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.999860106854776

> <JCHEM_POLAR_SURFACE_AREA>
30.93

> <JCHEM_REFRACTIVITY>
137.1855

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
levormeloxifene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB13310

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ormeloxifene

> <SYNONYMS>
Centchroman; Ormeloxifene

$$$$