Mrv1652311211604232D          

 41 44  0  0  0  0            999 V2000
   -3.4435    0.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4435   -0.6323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1579   -1.0448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1579   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724   -0.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869   -1.0448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8724    0.1926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0145   -0.6323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -1.8698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1288   -3.7960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -3.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5856   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -2.1460    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4435   -2.5585    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4435   -3.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -3.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -3.3835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000   -3.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5869   -2.1460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8724   -2.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0145   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    0.3289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    1.1539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    1.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435    2.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1579    2.8039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2442    3.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0511    3.7960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    3.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    2.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  6  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 12 21  1  0  0  0  0
 17 22  1  1  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
 16 28  1  1  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 35 39  1  0  0  0  0
 31 40  1  0  0  0  0
 40 41  2  0  0  0  0
 28 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001953

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]([C@H](O)C(O)=O)C(O)=O.OC1=CC=C2[C@H]([C@H](CCC2=C1)C1=CC=CC=C1)C1=CC=C(OCCN2CCCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H31NO2.C4H6O6/c30-24-11-15-27-23(20-24)10-14-26(21-6-2-1-3-7-21)28(27)22-8-12-25(13-9-22)31-19-18-29-16-4-5-17-29;5-1(3(7)8)2(6)4(9)10/h1-3,6-9,11-13,15,20,26,28,30H,4-5,10,14,16-19H2;1-2,5-6H,(H,7,8)(H,9,10)/t26-,28+;1-,2-/m10/s1

> <INCHI_KEY>
INEHJXCWEVNEDZ-LUDNRVPPSA-N

> <FORMULA>
C32H37NO8

> <MOLECULAR_WEIGHT>
563.647

> <EXACT_MASS>
563.251917155

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
47.58648081611799

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-2,3-dihydroxybutanedioic acid; (5R,6S)-6-phenyl-5-{4-[2-(pyrrolidin-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydronaphthalen-2-ol

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
5.9722240382087834

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.211830591499814

> <JCHEM_PKA_STRONGEST_BASIC>
8.978610620958673

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
126.8316

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
D-tartaric acid; lasofoxifene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001953

> <NAME>
Lasofoxifene tartrate

> <DRUG_DRUGBANK_ID>
DB06202

> <DRUG_NAME>
Lasofoxifene

> <CAS_NUMBER>
190791-29-8

> <UNII>
85X09V2GSO

$$$$