Mrv0541 02241214362D          

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   -2.8613   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024305

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CCC2(C1NC1=C2C=CC=C1)C12CCN(C)C1NC1=C2C=CC=C1

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

> <INCHI_KEY>
HOYXPMHLHJOGHD-UHFFFAOYSA-N

> <FORMULA>
C22H26N4

> <MOLECULAR_WEIGHT>
346.4686

> <EXACT_MASS>
346.215746852

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
38.578074036214275

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3a-{1-methyl-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-3a-yl}-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indole

> <ALOGPS_LOGP>
3.51

> <JCHEM_LOGP>
2.8468884386666664

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.861890429830527

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.861890429830531

> <JCHEM_PKA_STRONGEST_BASIC>
7.580988007057345

> <JCHEM_POLAR_SURFACE_AREA>
30.54

> <JCHEM_REFRACTIVITY>
107.90819999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chimonanthine

> <JCHEM_VEBER_RULE>
1

> <NAME>
(-)-Chimonanthine

> <CAS>
5545-89-1

> <SYNONYMS>
meso-Chimonanthine

$$$$