55285
  -OEChem-10051720503D

 67 71  0     0  0  0  0  0  0999 V2000
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    5.3440    1.5585   -1.0753 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3658    0.2457    0.1732 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -0.2804    0.4272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7295    1.9661    0.8569 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0245    1.6713    0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6100    1.4253    1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6002   -0.0348   -0.5570 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1279    1.3108    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3468    0.8623    0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3102   -0.6426   -0.0353 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3691    1.8822   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2783   -1.1556   -1.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2424   -3.4017   -0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3644   -0.0391   -1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7672   -0.0626    0.0330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062    1.5350   -0.7083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1892    2.3944    1.1630 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1191    0.8584    1.9919 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0385    2.5964    0.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9634    1.1105   -0.5397 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06446

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C(CN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=CC=C1)CC1(OCCO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C29H34N2O2/c1-4-11-25(12-5-1)28(26-13-6-2-7-14-26)31-21-19-30(20-22-31)18-10-17-29(32-23-24-33-29)27-15-8-3-9-16-27/h1-9,11-16,28H,10,17-24H2

> <INCHI_KEY>
LRMJAFKKJLRDLE-UHFFFAOYSA-N

> <FORMULA>
C29H34N2O2

> <MOLECULAR_WEIGHT>
442.5925

> <EXACT_MASS>
442.262028342

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9500118413541833

> <JCHEM_AVERAGE_POLARIZABILITY>
51.4660764144218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-(diphenylmethyl)-4-[3-(2-phenyl-1,3-dioxolan-2-yl)propyl]piperazine

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
5.913805491000001

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.278561776309065

> <JCHEM_POLAR_SURFACE_AREA>
24.940000000000005

> <JCHEM_REFRACTIVITY>
134.12980000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$