449459
  -OEChem-10051720353D

 58 60  0     0  0  0  0  0  0999 V2000
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    6.0224    0.8070    0.5325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6003    0.6812    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0563    2.7400    1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5781    3.0176   -1.3137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6415   -4.3597    0.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1571   -4.0796   -1.4564 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0265   -4.8089   -0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6275    2.2015   -1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3337    1.0746   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6112    0.5938   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8196    0.1081    2.8901 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2697   -0.1080    1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5494   -0.1719   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB04468

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

> <INCHI_KEY>
TXUZVZSFRXZGTL-QPLCGJKRSA-N

> <FORMULA>
C26H29NO2

> <MOLECULAR_WEIGHT>
387.514

> <EXACT_MASS>
387.219829177

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9557947547467085

> <JCHEM_AVERAGE_POLARIZABILITY>
45.22120782277136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenol

> <ALOGPS_LOGP>
5.44

> <JCHEM_LOGP>
5.48368274207425

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.111301455816145

> <JCHEM_PKA_STRONGEST_BASIC>
8.504809910616288

> <JCHEM_POLAR_SURFACE_AREA>
32.7

> <JCHEM_REFRACTIVITY>
130.41170000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$