6366969
  -OEChem-08071911353D

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    2.7628    4.1964   -0.2445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2084   -1.4136    0.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7583   -0.1526    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -2.7240    0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656   -1.5896    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1836    1.0098   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1975    0.0591    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3382   -3.3405   -1.0533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098    1.5930    1.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5780    1.4404   -1.2520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9434   -1.5963    1.3404 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9136   -1.7420   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028    0.0843   -1.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8721    0.2363    1.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4861    2.6754    1.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543    2.5227   -1.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3284   -1.7623    1.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2985   -1.9081   -1.0780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2830    0.2868   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2522    0.4386    1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9082    3.1403   -0.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059   -1.9182    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9576    0.4640    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850   -2.5648    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -3.4471    0.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4461   -3.6072   -1.6288 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858    1.2393    2.1333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2291    0.9674   -2.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257   -1.4785    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3740   -1.7354   -2.0138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -0.0517   -2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7795    2.8803   -2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8791   -1.7704    2.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8261   -2.0290   -2.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7778    0.5761    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0842   -2.0471    0.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0322    0.6214    0.0951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9729    4.4988    0.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 43  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02716

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O/c1-2-21(17-9-5-3-6-10-17)22(18-11-7-4-8-12-18)19-13-15-20(23)16-14-19/h3-16,23H,2H2,1H3/b22-21-

> <INCHI_KEY>
YJVFSITVRZYTHO-DQRAZIAOSA-N

> <FORMULA>
C22H20O

> <MOLECULAR_WEIGHT>
300.401

> <EXACT_MASS>
300.151415264

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
34.157186139499345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1Z)-1,2-diphenylbut-1-en-1-yl]phenol

> <ALOGPS_LOGP>
5.85

> <JCHEM_LOGP>
6.186683377333334

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.3478277780768

> <JCHEM_PKA_STRONGEST_BASIC>
-5.967172492235614

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
105.92940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.90e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-didesmethyltamoxifen

> <JCHEM_VEBER_RULE>
1

$$$$