12000797
  -OEChem-09151814023D

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    2.4595    0.0005   -0.3873 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6752    0.5668   -1.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    1.3248    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1671    0.3755   -1.7084 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6964    1.1306    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0802   -1.3044    0.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8879    1.6896   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2712   -0.7415   -0.9257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8008    0.0127    1.4192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1567   -0.5242    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6816    1.1012    0.3845 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5252    1.7786    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1664    0.8313   -2.4160 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2554    2.0684    0.2755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9172   -2.1249   -0.5549 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6192   -1.6231    1.0975 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608    1.8490   -0.2798 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3508   -0.6248   -0.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06345

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=O)N1CCC(CC1)NC(=O)NC12CC3CC(CC(C3)C1)C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H29N3O2/c1-12(22)21-4-2-16(3-5-21)19-17(23)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-16H,2-11H2,1H3,(H2,19,20,23)

> <INCHI_KEY>
HUDQLWBKJOMXSZ-UHFFFAOYSA-N

> <FORMULA>
C18H29N3O2

> <MOLECULAR_WEIGHT>
319.449

> <EXACT_MASS>
319.225977186

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
36.238350216936354

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(1-acetylpiperidin-4-yl)-3-(adamantan-1-yl)urea

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
0.4286251479999995

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.076107260504699

> <JCHEM_PKA_STRONGEST_BASIC>
0.3341514387405481

> <JCHEM_POLAR_SURFACE_AREA>
61.440000000000005

> <JCHEM_REFRACTIVITY>
88.27509999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(1-acetylpiperidin-4-yl)-3-(adamantan-1-yl)urea

> <JCHEM_VEBER_RULE>
0

$$$$