Mrv1718012221712062D          

 44 42  0  0  0  0            999 V2000
   -0.4037   -2.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -3.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -4.1834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -2.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -3.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -2.5334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3107   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -2.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -3.7709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7397   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -1.7084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4037   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -1.2959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1182   -0.0584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -0.4709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472   -0.0584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    0.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    1.1791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2617    2.0041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5472    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9761    2.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2709    1.7136    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.4435    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    1.7136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    2.1261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4435    2.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724    1.3011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3013    2.9511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847    1.5428    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.8724    2.9511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579    3.3636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869    3.3636    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.1019    1.6444    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    3.9761    0.7673    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
    1.8526    4.1834    0.0000 H   0  3  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  8  7  2  0  0  0  0
 10  9  1  0  0  0  0
  7  9  1  0  0  0  0
 12 11  1  0  0  0  0
 13 11  2  0  0  0  0
 14 12  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 16 15  2  0  0  0  0
  8 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 17  2  0  0  0  0
 20 18  2  0  0  0  0
 21 19  1  0  0  0  0
 22 20  1  0  0  0  0
 22 21  2  0  0  0  0
  8 17  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 26  1  0  0  0  0
 28 26  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  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
 30 35  2  0  0  0  0
 32 36  1  0  0  0  0
 34 37  2  0  0  0  0
 34 38  1  0  0  0  0
 32 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
M  CHG  6  29  -1  38  -1  41  -1  42   1  43   1  44   1
M  END
> <DATABASE_ID>
DBSALT000168

> <DATABASE_NAME>
drugbank

> <SMILES>
[H+].[H+].[H+].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO.C6H8O7/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-18H,4,19-20H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;

> <INCHI_KEY>
FQZYTYWMLGAPFJ-OQKDUQJOSA-N

> <FORMULA>
C32H37NO8

> <MOLECULAR_WEIGHT>
563.6381

> <EXACT_MASS>
563.251917165

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
44.22587386308339

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trihydrogen (2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethyl)dimethylamine 2-hydroxypropane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
5.93

> <JCHEM_LOGP>
6.351221955666667

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.764365150529695

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
128.4308

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nolvadex

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000168

> <NAME>
Tamoxifen citrate

> <DRUG_DRUGBANK_ID>
DB00675

> <DRUG_NAME>
Tamoxifen

> <CAS_NUMBER>
54965-24-1

> <UNII>
7FRV7310N6

$$$$