4932
  -OEChem-09271815163D

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    4.7310    2.0675    0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801   -0.1078    1.6262 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3915    2.9365   -0.5482 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7209    2.1606   -0.2145 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4915    2.8331    0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.7589   -0.7507 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2168    3.5280    0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -1.2845    0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9549   -0.0229    0.5605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9297    3.6190   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237   -1.8713    0.2598 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020   -1.3667    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3857   -1.0323    0.8425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3937   -0.3132    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1254   -3.1956   -0.0612 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6819   -2.1866   -0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1630    4.2536   -0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -4.0151   -0.6214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8283   -0.2264   -1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2911   -0.6695    1.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834   -3.5107   -0.8605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1600   -0.4954   -1.4191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6229   -0.9386    0.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0572   -0.8515   -0.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1157    2.7883   -1.0223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1816    2.2734    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7816    3.8295    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3669    0.3615   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6748    0.7770   -1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6789    3.4961   -1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028    2.9162    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    4.5311    0.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5180    1.6692    0.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6890   -1.8197   -0.7157 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01182

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCNCC(O)COC1=C(C=CC=C1)C(=O)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3

> <INCHI_KEY>
JWHAUXFOSRPERK-UHFFFAOYSA-N

> <FORMULA>
C21H27NO3

> <MOLECULAR_WEIGHT>
341.444

> <EXACT_MASS>
341.199093735

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74880850779576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one

> <ALOGPS_LOGP>
3.10

> <JCHEM_LOGP>
3.5367225463333334

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.56866199056496

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.086902521810082

> <JCHEM_PKA_STRONGEST_BASIC>
9.633087044209775

> <JCHEM_POLAR_SURFACE_AREA>
58.56

> <JCHEM_REFRACTIVITY>
100.20640000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propafenone

> <JCHEM_VEBER_RULE>
0

$$$$