3689
  -OEChem-10051721593D

 51 53  0     1  0  0  0  0  0999 V2000
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    7.8103    0.4713   -1.2527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2075   -0.4621    0.3817 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6080    0.3241    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -1.0423    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231    0.8780    1.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7852   -0.9752   -0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1539    0.8820    0.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5398   -0.4524   -0.2221 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9509    0.2294    1.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5656    0.1000    0.7931 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8658   -1.8785   -0.6697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    0.1915    0.3528 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728    0.1996    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6887    1.3801   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5542   -1.0313   -0.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3949    1.3910   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8054   -0.9033    0.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7533    1.3453   -0.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6187   -1.0661   -1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6916    1.4827   -0.8241 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1021   -0.8117   -0.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2182    0.1223   -1.4404 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5453    0.3814   -0.7588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    1.0183   -0.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8778   -1.3970   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1729   -1.7868    0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4734    0.2752    2.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7786    1.9003    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -2.0054   -0.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -0.3583   -1.4795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1495    1.6066    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5139    1.2534    1.6309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5526    0.1936   -1.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0878    1.0969    1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9862   -0.6441    1.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    1.1039    1.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8930   -1.9663   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7332   -2.6093    0.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2738   -2.1967   -1.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7293   -0.8198    2.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3329    2.3384    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1026   -1.9645    0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7368    2.2529   -0.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4894   -1.8444    0.7580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2197    2.2705   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9822   -2.0184   -1.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0244    2.4175   -1.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7627   -1.6727   -0.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0472    0.0951   -2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9467    1.3660   -1.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 41  1  0  0  0  0
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 23 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08954

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C(O)C1=CC=C(O)C=C1)N1CCC(CC2=CC=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO2/c1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2-10,16,18,21,23-24H,11-15H2,1H3

> <INCHI_KEY>
UYNVMODNBIQBMV-UHFFFAOYSA-N

> <FORMULA>
C21H27NO2

> <MOLECULAR_WEIGHT>
325.4446

> <EXACT_MASS>
325.204179113

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9872827588551424

> <JCHEM_AVERAGE_POLARIZABILITY>
37.52432476297191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[2-(4-benzylpiperidin-1-yl)-1-hydroxypropyl]phenol

> <ALOGPS_LOGP>
3.98

> <JCHEM_LOGP>
3.5710014461647885

> <ALOGPS_LOGS>
-3.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.022389337135788

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.66631038886235

> <JCHEM_PKA_STRONGEST_BASIC>
9.025073855378915

> <JCHEM_POLAR_SURFACE_AREA>
43.7

> <JCHEM_REFRACTIVITY>
98.3495

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$