Mrv0541 05061312442D          

 24 26  0  0  0  0            999 V2000
    1.6771    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    2.6447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774    4.2450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364    0.2255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451    2.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4273    2.1214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3327    3.0400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8970    1.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6471    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4663    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3650    2.8377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1808    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024    2.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4596    1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0845    1.6327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    3.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899    2.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7418    1.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8953    3.4697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542    1.0007    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    4.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2115    0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7077    3.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12 10  1  0  0  0  0
 13  1  1  0  0  0  0
 13  2  1  0  0  0  0
 14  7  2  0  0  0  0
 15  9  1  0  0  0  0
 16  8  2  0  0  0  0
 16 14  1  0  0  0  0
 17 10  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 18 15  2  0  0  0  0
 19 15  1  0  0  0  0
 20  3  1  0  0  0  0
 20 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21  4  1  0  0  0  0
 21 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 17  1  0  0  0  0
 23 19  2  0  0  0  0
 24 18  1  0  0  0  0
 24 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034636

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(O)CCC1(C)OC2=C(C=C1)C(=O)N(C)C1=CC=CC=C21

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO3/c1-13(2)17(22)10-12-20(3)11-9-15-18(24-20)14-7-5-6-8-16(14)21(4)19(15)23/h5-9,11,13,17,22H,10,12H2,1-4H3

> <INCHI_KEY>
HWFNEQJAINFFPD-UHFFFAOYSA-N

> <FORMULA>
C20H25NO3

> <MOLECULAR_WEIGHT>
327.4174

> <EXACT_MASS>
327.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
37.05180334816112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-hydroxy-4-methylpentyl)-2,6-dimethyl-2H,5H,6H-pyrano[3,2-c]quinolin-5-one

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
2.512695357666667

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.962950050229292

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9438702201734638

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
96.7528

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3-hydroxy-4-methylpentyl)-2,6-dimethylpyrano[3,2-c]quinolin-5-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Simulansine

> <CAS>
176520-66-4

$$$$