3033897
  -OEChem-08071911293D

 50 52  0     0  0  0  0  0  0999 V2000
    3.9304    1.6046    0.2143 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6525    2.2545    0.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7647   -1.2222    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4741    0.1242    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1517   -1.8474    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0291    0.5204    0.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6705   -2.2250    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189    1.1358    0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5715    0.6980    1.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6299    0.6878   -1.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130   -2.0778   -1.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -2.6738    1.3354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1457   -2.6779   -1.0798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9898    1.6161   -1.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    1.6256    1.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9164    1.0664    1.3755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9749    1.0562   -1.0398 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6183    1.2455    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -3.6157    1.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -3.6200   -1.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9915    2.5863   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0517    2.5959    1.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3639   -4.0889    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5225    3.0761    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7516    1.1589   -0.8642 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1753    0.9964   -0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8450   -1.2062    0.6591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -2.7985    0.6496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0336    0.5621    2.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1357    0.5494   -2.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7660   -1.1491   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7259   -2.4881   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   -2.7917   -1.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314   -2.3142    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5116   -2.3200   -2.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    1.2457   -2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6956    1.2611    2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122    1.2123    2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4767    1.2117   -1.9903 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1919   -3.9809    2.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3088   -3.9880   -1.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3580    2.9602   -2.1444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4657    2.9771    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -4.8221    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3026    3.8314   -0.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230    0.1876   -1.2543 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7176    1.9137   -1.6581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8292    0.6437   -1.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2142    0.2952    0.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5636    2.1168    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 25  1  0  0  0  0
  2 26  1  0  0  0  0
  2 50  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  2  0  0  0  0
 10 30  1  0  0  0  0
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 19 23  2  0  0  0  0
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 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02715

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/TWASUFZMILCYJY-VHXPQNKSSA-N/SDF?record_type=3d

> <SMILES>
CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCO)C=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24O2/c1-2-23(19-9-5-3-6-10-19)24(20-11-7-4-8-12-20)21-13-15-22(16-14-21)26-18-17-25/h3-16,25H,2,17-18H2,1H3/b24-23-

> <INCHI_KEY>
TWASUFZMILCYJY-VHXPQNKSSA-N

> <FORMULA>
C24H24O2

> <MOLECULAR_WEIGHT>
344.454

> <EXACT_MASS>
344.177630013

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.750322424376755

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenoxy}ethan-1-ol

> <ALOGPS_LOGP>
5.53

> <JCHEM_LOGP>
5.642475421333333

> <ALOGPS_LOGS>
-5.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.102173097502284

> <JCHEM_PKA_STRONGEST_BASIC>
-2.754109487152501

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
116.70400000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-didesmethyltamoxifen

> <JCHEM_VEBER_RULE>
1

$$$$