Mrv0541 02241205412D          

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    4.4220   -0.2129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6862    0.1365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0157   -0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5064   -0.2781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0200    0.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1992    0.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3017   -1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END
> <DATABASE_ID>
T3D3075

> <DATABASE_NAME>
t3db

> <SMILES>
COC1=CC2=C(C=C1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC34

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O4/c1-27-16-8-14-15(9-17(16)28-2)25-20(26)10-18-21-13-7-19-23(14,22(21)25)4-5-24(19)11-12(13)3-6-29-18/h3,8-9,13,18-19,21-22H,4-7,10-11H2,1-2H3

> <INCHI_KEY>
RRKTZKIUPZVBMF-UHFFFAOYSA-N

> <FORMULA>
C23H26N2O4

> <MOLECULAR_WEIGHT>
394.4635

> <EXACT_MASS>
394.18925733

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.97516237087331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dimethoxy-12-oxa-8,17-diazaheptacyclo[15.5.2.0¹,¹⁸.0²,⁷.0⁸,²².0¹¹,²¹.0¹⁵,²⁰]tetracosa-2(7),3,5,14-tetraen-9-one

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
0.611178804333333

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.238964946382097

> <JCHEM_PKA_STRONGEST_BASIC>
8.847883000497335

> <JCHEM_POLAR_SURFACE_AREA>
51.239999999999995

> <JCHEM_REFRACTIVITY>
107.4341

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brucine

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3075

> <NAME>
Brucine

> <CAS>
357-57-3

> <SYNONYMS>
(-)-brucine; 10,11-Dimethoxystrychnine; 10,11-Dimethystrychnine; 2,3-Dimethoxy-strychnine; 2,3-Dimethoxystrychnidin-10-one; 2,3-Dimethoxystrychnidine-10-one; 2,3-Dimethoxystrychnine; Brucin; Brucina; Brucine alkaloid; Brucinum; Dimethoxy strychnine; Indole alkaloid; Isobrucine; L-brucine

> <TYPES>
Organic Compound; Amine; Ether; Amide; Plant Toxin; Natural Compound

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