Mrv0541 05061305052D          

 25 28  0  0  0  0            999 V2000
    5.5153    3.6727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1041    2.3042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7077    3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7944    1.9575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    2.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1246    3.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    2.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    3.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3588    1.5796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4042    3.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    1.6668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7338    3.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7622    1.7139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2804    3.2277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9147    3.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0136    2.8497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7905    2.9991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4859    2.3565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5863    2.7818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    1.9577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8568    3.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3378    2.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1332    2.4508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8539    1.6657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    3.1406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 12  5  1  0  0  0  0
 13 11  2  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  6  2  0  0  0  0
 16  3  1  0  0  0  0
 16  7  1  0  0  0  0
 16 14  2  0  0  0  0
 17  8  1  0  0  0  0
 18 11  1  0  0  0  0
 19 14  1  0  0  0  0
 19 17  1  0  0  0  0
 20  9  1  0  0  0  0
 20 19  2  0  0  0  0
 21 10  1  0  0  0  0
 21 18  2  0  0  0  0
 22 17  2  0  0  0  0
 22 18  1  0  0  0  0
 23  4  1  0  0  0  0
 23 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 20  1  0  0  0  0
 24 22  1  0  0  0  0
 25 21  1  0  0  0  0
 25 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024248

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)=CCCC1(C)OC2=C(C=C1)C1=C(C=C2)C2=C(N1)C=CC(C)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C23H25NO/c1-15(2)6-5-12-23(4)13-11-18-21(25-23)10-8-17-19-14-16(3)7-9-20(19)24-22(17)18/h6-11,13-14,24H,5,12H2,1-4H3

> <INCHI_KEY>
YZBKHDJPIAYXQH-UHFFFAOYSA-N

> <FORMULA>
C23H25NO

> <MOLECULAR_WEIGHT>
331.4507

> <EXACT_MASS>
331.193614427

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
40.42907873353613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-3H,11H-pyrano[3,2-a]carbazole

> <ALOGPS_LOGP>
6.36

> <JCHEM_LOGP>
6.242598485666666

> <ALOGPS_LOGS>
-6.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.783464159606854

> <JCHEM_PKA_STRONGEST_BASIC>
-4.918219562937697

> <JCHEM_POLAR_SURFACE_AREA>
25.02

> <JCHEM_REFRACTIVITY>
106.6324

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.46e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8-dimethyl-3-(4-methylpent-3-en-1-yl)-11H-pyrano[3,2-a]carbazole

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+)-Mahanimbicine

> <CAS>
28305-77-3

$$$$