6378383
  -OEChem-10271711053D

 54 56  0     0  0  0  0  0  0999 V2000
    3.5050    1.8068    0.5524 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457    0.8514   -0.9088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0428   -1.2558    0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8128    0.1014    0.0738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997   -1.9403   -0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3912    0.5583    0.2013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9092   -2.2112    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976    1.0676    0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3295    0.7797   -0.9464 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274    0.7340    1.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8679   -2.1633   -1.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3174    1.5542   -1.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5181    1.5076    1.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5024   -2.6670    1.3383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2963   -2.6143   -1.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2136    1.3934    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6530    1.2040   -0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4508    1.1583    1.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3577    2.4809   -1.3048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5584    2.4342    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5630   -3.5646    1.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -3.5119   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066    1.4202   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9783    2.9209   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1986   -3.9870    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8035    1.2752    0.0917 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0839    0.6674   -0.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518   -1.3419    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -2.9019    0.4782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1007    0.6420   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585    0.5546    2.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -1.2252   -2.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -2.8376   -2.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8639   -2.6181   -1.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    1.2224   -2.1574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    1.1372    2.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9916   -2.3467    2.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6213   -2.2510   -2.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2020    1.4030   -1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    1.3037    2.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6847    2.8598   -2.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0419    2.7765    2.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8976   -3.9346    2.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2643   -3.8403   -1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3945    2.1880   -1.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1218    0.4534   -0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7884    3.6422   -0.1891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0283   -4.6856    0.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7652    0.5537    0.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1057    2.2317    0.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7889    1.5378   -1.6614 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0814   -0.1005    0.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7663    0.3357   -1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4740    1.6023    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 23  1  0  0  0  0
  2 26  1  0  0  0  0
  2 27  1  0  0  0  0
  2 51  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 28  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 30  1  0  0  0  0
 10 18  2  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
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 27 54  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00029

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H27NO/c1-3-24(20-10-6-4-7-11-20)25(21-12-8-5-9-13-21)22-14-16-23(17-15-22)27-19-18-26-2/h4-17,26H,3,18-19H2,1-2H3/b25-24-

> <INCHI_KEY>
NYDCDZSEEAUOHN-IZHYLOQSSA-N

> <FORMULA>
C25H27NO

> <MOLECULAR_WEIGHT>
357.488

> <EXACT_MASS>
357.209264491

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.50652345477194

> <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}ethyl)(methyl)amine

> <ALOGPS_LOGP>
5.50

> <JCHEM_LOGP>
5.968174018333333

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.5100472367194

> <JCHEM_POLAR_SURFACE_AREA>
21.259999999999998

> <JCHEM_REFRACTIVITY>
123.13610000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.71e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmethyltamoxifen

> <JCHEM_VEBER_RULE>
1

$$$$