119590
  -OEChem-10051723443D

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    1.8992   -0.2825    0.6783 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4635   -1.6116    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3730   -1.0215   -1.3765 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5280   -0.0509   -0.0921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8855   -0.6022   -1.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9246    0.7645    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2037    0.2776   -1.2826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8077   -0.2885    2.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015   -1.9917    0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6348   -2.8956    0.2554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0382    1.3672   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -0.8302   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2187    2.1198   -1.1628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3726    1.9068    1.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7039   -1.7873    0.3324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    3.4137   -1.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8891    3.2000    1.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0696    3.9536    0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5076   -0.3534   -0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9420   -2.6515    0.2019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7032   -1.6844   -2.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7973    0.0755   -2.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -1.5012   -1.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8441    0.7775    0.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5477    1.7913    0.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9047    1.0198   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2719    0.0819   -1.4241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7042    0.7206    2.6044 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9766   -0.9017    2.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -0.6927    2.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2924   -2.7840   -0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6264   -1.1769    0.4358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9139   -2.3735    1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6344   -2.8802   -0.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -3.7518   -0.2125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5292   -3.1195    1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857    0.1833   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -1.0715   -1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0084    1.7698   -2.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2976    1.3296    2.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2937   -2.8041    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8195   -1.5660    1.4023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774    4.0004   -1.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB06512

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]12CC[C@](C)(C1(C)C)[C@@](C2)(OCCN(C)C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H31NO/c1-18(2)17-11-12-19(18,3)20(15-17,22-14-13-21(4)5)16-9-7-6-8-10-16/h6-10,17H,11-15H2,1-5H3/t17-,19-,20+/m1/s1

> <INCHI_KEY>
QOBGWWQAMAPULA-RLLQIKCJSA-N

> <FORMULA>
C20H31NO

> <MOLECULAR_WEIGHT>
301.474

> <EXACT_MASS>
301.240564622

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
36.463945436577234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl(2-{[(1R,2S,4R)-1,7,7-trimethyl-2-phenylbicyclo[2.2.1]heptan-2-yl]oxy}ethyl)amine

> <ALOGPS_LOGP>
5.22

> <JCHEM_LOGP>
4.299470741333334

> <ALOGPS_LOGS>
-5.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.867143947975286

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
92.58680000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deramciclane

> <JCHEM_VEBER_RULE>
1

$$$$