Mrv0541 05061305052D          

 26 29  0  0  0  0            999 V2000
    2.6777    2.5288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2519    0.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2243    0.3258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6585   -0.0337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4665    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5058    0.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0710    0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7333    1.2366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8117   -0.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5144   -0.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6716    1.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7191    1.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6908   -0.2772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8724    1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0487    1.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392    0.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9671    0.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784   -0.0335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7907    0.3182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5961    1.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4617    1.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3198    0.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068   -0.3254    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    1.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7724    1.1494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  1  0  0  0  0
 13 10  2  0  0  0  0
 15  1  1  0  0  0  0
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 16  8  2  0  0  0  0
 17 10  1  0  0  0  0
 18 14  2  0  0  0  0
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 19  9  2  0  0  0  0
 19 16  1  0  0  0  0
 20 17  2  0  0  0  0
 20 18  1  0  0  0  0
 21 15  2  0  0  0  0
 21 17  1  0  0  0  0
 22  2  1  0  0  0  0
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 22 11  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
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 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024249

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C2OC(C)(CCCC(C)(C)O)C=CC2=C2NC3=CC=CC=C3C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO2/c1-15-14-18-16-8-5-6-9-19(16)24-20(18)17-10-13-23(4,26-21(15)17)12-7-11-22(2,3)25/h5-6,8-10,13-14,24-25H,7,11-12H2,1-4H3

> <INCHI_KEY>
ZMSFODUWJLWJOE-UHFFFAOYSA-N

> <FORMULA>
C23H27NO2

> <MOLECULAR_WEIGHT>
349.466

> <EXACT_MASS>
349.204179113

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
41.49943870012939

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-{3,5-dimethyl-3H,11H-pyrano[3,2-a]carbazol-3-yl}-2-methylpentan-2-ol

> <ALOGPS_LOGP>
5.58

> <JCHEM_LOGP>
5.177063282000001

> <ALOGPS_LOGS>
-6.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5307050726832

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.84921498042537

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2543760008037714

> <JCHEM_POLAR_SURFACE_AREA>
45.25

> <JCHEM_REFRACTIVITY>
107.6185

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.99e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-{3,5-dimethyl-11H-pyrano[3,2-a]carbazol-3-yl}-2-methylpentan-2-ol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Mahanimbinine

> <CAS>
30048-24-9

$$$$