36846
  -OEChem-10061700233D

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    1.2079    1.1432   -0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4776   -2.3576    0.5087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3257    2.2382    0.5037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6253   -0.2166    0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118   -1.5733   -1.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3847    3.2366    1.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860    2.1002   -0.8785 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13463

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)CCC=C1C2=C(COC3=CC=CC=C13)C1=CC=CC=C1O2

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO2/c1-22(2)13-7-10-17-15-8-3-5-11-19(15)23-14-18-16-9-4-6-12-20(16)24-21(17)18/h3-6,8-12H,7,13-14H2,1-2H3

> <INCHI_KEY>
VZVRZTZPHOHSCK-UHFFFAOYSA-N

> <FORMULA>
C21H21NO2

> <MOLECULAR_WEIGHT>
319.404

> <EXACT_MASS>
319.15722892

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96339281024891

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{9,18-dioxatetracyclo[9.7.0.0^{3,8}.0^{12,17}]octadeca-1(11),3,5,7,12,14,16-heptaen-2-ylidene}propyl)dimethylamine

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
3.9190985990000007

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.760688624374618

> <JCHEM_POLAR_SURFACE_AREA>
25.61

> <JCHEM_REFRACTIVITY>
106.96340000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-{9,18-dioxatetracyclo[9.7.0.0^{3,8}.0^{12,17}]octadeca-1(11),3,5,7,12,14,16-heptaen-2-ylidene}propyl)dimethylamine

> <JCHEM_VEBER_RULE>
1

$$$$