Mrv0541 02241210492D          

 28 33  0  0  0  0            999 V2000
   -2.8613   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8613   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1477   -0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163   -1.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -1.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286   -0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8613    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    1.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1476    0.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135    1.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0014    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    1.7270    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    1.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4299    0.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7135    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7163    2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7135   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  1  0  0  0  0
 22 27  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024224

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1CCC2(C1N(C)C1=C2C=CC=C1)C12CCN(C)C1N(C)C1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N4/c1-25-15-13-23(17-9-5-7-11-19(17)27(3)21(23)25)24-14-16-26(2)22(24)28(4)20-12-8-6-10-18(20)24/h5-12,21-22H,13-16H2,1-4H3

> <INCHI_KEY>
UEOHDZULNTUKEK-UHFFFAOYSA-N

> <FORMULA>
C24H30N4

> <MOLECULAR_WEIGHT>
374.5218

> <EXACT_MASS>
374.24704698

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
42.43037624585425

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
4.117419901333333

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.846023821044289

> <JCHEM_POLAR_SURFACE_AREA>
12.96

> <JCHEM_REFRACTIVITY>
116.37779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
folicanthine

> <JCHEM_VEBER_RULE>
1

> <NAME>
(-)-Folicanthine

$$$$