Mrv0541 02241217592D          

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   -1.0655   -1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3506    0.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0751    1.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4026

> <DATABASE_NAME>
t3db

> <SMILES>
CN1CCC23C4NC5=C(C=CC=C5)C2(CCN4C)C1NC1=C3C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N4/c1-25-13-11-22-16-8-4-5-9-17(16)23-19(25)21(22)12-14-26(2)20(22)24-18-10-6-3-7-15(18)21/h3-10,19-20,23-24H,11-14H2,1-2H3

> <INCHI_KEY>
XSYCDVWYEVUDKQ-UHFFFAOYSA-N

> <FORMULA>
C22H26N4

> <MOLECULAR_WEIGHT>
346.4686

> <EXACT_MASS>
346.215746852

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.52889849219322

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3²,¹⁰.0¹,¹⁰.0⁴,⁹.0¹³,¹⁸]tetracosa-4(9),5,7,13(18),14,16-hexaene

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
2.8468884386666664

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.861890429830531

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.861890429830531

> <JCHEM_PKA_STRONGEST_BASIC>
7.599012478897534

> <JCHEM_POLAR_SURFACE_AREA>
30.54

> <JCHEM_REFRACTIVITY>
107.9082

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.95e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
21,24-dimethyl-3,12,21,24-tetraazahexacyclo[9.7.3.3²,¹⁰.0¹,¹⁰.0⁴,⁹.0¹³,¹⁸]tetracosa-4(9),5,7,13(18),14,16-hexaene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4026

> <NAME>
(+)-Calycanthine

> <CAS>
595-05-1

> <SYNONYMS>
Calycanthine

> <TYPES>
Organic Compound; Amine; Food Toxin; Plant Toxin; Metabolite; Natural Compound

$$$$