10337233
  -OEChem-10261720133D

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    2.2045   -0.9726    0.2709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9303    1.9896   -0.0631 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6140   -2.3885   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0151    0.4658   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572    0.0766    0.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1579    2.5827    1.1788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7286    2.3299   -1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0753   -3.7576    1.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7656   -4.4174   -1.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    3.5161    1.3286 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7544    3.2633   -1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9817    3.8564    0.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1603   -4.6385    1.0172 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024   -5.2570   -0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2880   -0.9209   -0.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5876   -0.2800   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8198   -0.9731    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1259   -0.3776    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4731   -0.2366    2.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -2.7537    0.5533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1049   -2.2940   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5482    2.3238    2.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5607    1.8846   -2.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8769   -4.2625    1.6412 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0486   -4.0434   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -5.0371   -1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614    3.9768    2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3749    3.5299   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01809

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]OC1=C([H])C([H])=C2C(=C1[H])C([H])([H])C([H])(N(C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])N(C([H])([H])C([H])([H])[H])C([H])([H])C([H])([H])[H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H30N2O/c1-3-23(4-2)13-8-14-24(20-9-6-5-7-10-20)21-15-18-11-12-22(25)17-19(18)16-21/h5-7,9-12,17,21,25H,3-4,8,13-16H2,1-2H3

> <INCHI_KEY>
LOCYZRRMXVRONA-UHFFFAOYSA-N

> <FORMULA>
C22H30N2O

> <MOLECULAR_WEIGHT>
338.495

> <EXACT_MASS>
338.235813594

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
40.8449518262272

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(diethylamino)propyl](phenyl)amino}-2,3-dihydro-1H-inden-5-ol

> <ALOGPS_LOGP>
4.76

> <JCHEM_LOGP>
4.239677100655051

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.449792125197435

> <JCHEM_PKA_STRONGEST_BASIC>
9.778363860963378

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
107.19659999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-(diethylamino)propyl](phenyl)amino}-2,3-dihydro-1H-inden-5-ol

> <JCHEM_VEBER_RULE>
1

$$$$