11740318
  -OEChem-10051720543D

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    6.2148    0.9662    0.0485 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2858    1.5979   -0.4807 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4350   -1.5326   -0.2472 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.4149   -1.7945   -0.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701   -0.8201    1.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1652   -0.2185    0.9547 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7623   -1.3567    0.2089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1324    0.8999    0.1294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3745   -0.7993    1.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3444    1.4153   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5880   -0.2576    0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5392    0.8521    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044   -0.1375    0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8630   -1.8071   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9607    0.6406    0.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0194   -1.0289   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0682    0.1949    0.1016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9589    2.5555   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4107    2.1833    0.6499 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3745    0.6607   -0.6188 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6915    2.5497    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5314   -0.6979    1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    0.2185    1.4511 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8278   -2.7596   -1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2158    3.4507    0.5928 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07011

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCCN(CC2=CC3=C(OCO3)C=C2)C1)OC1=CC=C(C=C1)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O3/c1-2-20(28-19-6-4-18(5-7-19)25-11-9-23-15-25)14-24(10-1)13-17-3-8-21-22(12-17)27-16-26-21/h3-9,11-12,15,20H,1-2,10,13-14,16H2/t20-/m0/s1

> <INCHI_KEY>
HHOPJGKEAIIIDF-FQEVSTJZSA-N

> <FORMULA>
C22H23N3O3

> <MOLECULAR_WEIGHT>
377.4363

> <EXACT_MASS>
377.173941617

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0162574861026086

> <JCHEM_AVERAGE_POLARIZABILITY>
41.32502907962801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-1-[(2H-1,3-benzodioxol-5-yl)methyl]-3-[4-(1H-imidazol-1-yl)phenoxy]piperidine

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.410654685666667

> <ALOGPS_LOGS>
-3.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.054103962361593

> <JCHEM_POLAR_SURFACE_AREA>
48.75

> <JCHEM_REFRACTIVITY>
116.07940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$