9930049
  -OEChem-10051720493D

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    6.5007    1.4605   -1.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2712    1.2101    0.7703 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7193    0.1544    0.2252 N   0  0  2  0  0  0  0  0  0  0  0  0
    2.3113    0.2277   -0.1339 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6348   -1.1324    0.1108 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6102    1.3586    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3938   -1.4348    1.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4449    1.3866   -0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4252   -0.9094   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4132    1.0422    2.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   -0.2878    2.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9080    0.9519   -0.1547 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8780   -0.5741   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5430   -0.2015   -1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4039   -1.8921    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4689    0.7135   -0.7259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3296   -0.9769    0.7703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3622    0.3259    0.2727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6660    2.9465   -0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5392    1.2710    0.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6172    1.5062    0.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801   -2.3733    1.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3783   -1.5636    2.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3199    2.1328    0.6998 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    1.8332   -1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2206   -1.9138   -0.1059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    1.8446    2.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3857    1.0155    2.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6405   -0.5127    3.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4860    1.3131    0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5566   -1.0056   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1482   -0.9666    0.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0241    1.0874   -2.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06217

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C=C(CCO[C@@H]2CCCC[C@H]2N2CC[C@@H](O)C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO4/c1-23-19-8-7-15(13-20(19)24-2)10-12-25-18-6-4-3-5-17(18)21-11-9-16(22)14-21/h7-8,13,16-18,22H,3-6,9-12,14H2,1-2H3/t16-,17-,18-/m1/s1

> <INCHI_KEY>
VBHQKCBVWWUUKN-KZNAEPCWSA-N

> <FORMULA>
C20H31NO4

> <MOLECULAR_WEIGHT>
349.471

> <EXACT_MASS>
349.225308482

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
39.62769530280952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-1-[(1R,2R)-2-[2-(3,4-dimethoxyphenyl)ethoxy]cyclohexyl]pyrrolidin-3-ol

> <ALOGPS_LOGP>
2.74

> <JCHEM_LOGP>
2.513554538666666

> <ALOGPS_LOGS>
-3.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.846713703138189

> <JCHEM_PKA_STRONGEST_BASIC>
9.653169486478347

> <JCHEM_POLAR_SURFACE_AREA>
51.16

> <JCHEM_REFRACTIVITY>
98.26789999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vernakalant

> <JCHEM_VEBER_RULE>
0

$$$$