58600339
  -OEChem-10261720073D

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   -0.9466    0.2982   -2.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5277   -1.8083    0.9076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    2.5871    1.1070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9221   -2.4689   -0.3388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2572    1.8548   -0.1419 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1531    0.7503    0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0334   -3.0797    1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2472   -3.4074    0.4411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0041    3.3048    1.3486 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5350    0.4828    0.2069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9511   -0.3504   -1.7346 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET01701

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C12C3=C([H])C([H])=C([H])C([H])=C3C([H])(C3=C([H])C(O)=C([H])C([H])=C13)C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H23NO/c1-21-12-4-10-20-11-9-15(16-5-2-3-6-18(16)20)17-13-14(22)7-8-19(17)20/h2-3,5-8,13,15,21-22H,4,9-12H2,1H3

> <INCHI_KEY>
RGTALAKWLKCOBO-UHFFFAOYSA-N

> <FORMULA>
C20H23NO

> <MOLECULAR_WEIGHT>
293.41

> <EXACT_MASS>
293.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
34.607067205519314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-[3-(methylamino)propyl]tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-4-ol

> <ALOGPS_LOGP>
4.52

> <JCHEM_LOGP>
3.224783906336493

> <ALOGPS_LOGS>
-5.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.934435918813033

> <JCHEM_PKA_STRONGEST_BASIC>
10.665659399219749

> <JCHEM_POLAR_SURFACE_AREA>
32.26

> <JCHEM_REFRACTIVITY>
101.2826

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-[3-(methylamino)propyl]tetracyclo[6.6.2.0^{2,7}.0^{9,14}]hexadeca-2,4,6,9,11,13-hexaen-4-ol

> <JCHEM_VEBER_RULE>
1

$$$$