Mrv0541 05061305072D          

 23 26  0  0  0  0            999 V2000
    3.4502    2.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0007    1.0622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6107    1.7892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0143    1.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8263    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0476   -0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288    0.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2230   -0.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -0.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5269    1.1395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1248    0.7178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4822   -0.2887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7350    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3589    1.3865    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0922    0.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.3867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3515    1.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677    0.4640    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8330   -0.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1708    1.5328    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5660    0.3610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7861    1.8150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 13  6  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  1  0  0  0  0
 14  7  2  0  0  0  0
 15  5  1  0  0  0  0
 15 12  1  0  0  0  0
 16 11  2  0  0  0  0
 16 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 12  1  6  0  0  0
 19 14  1  0  0  0  0
 19 16  1  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
 20 19  1  0  0  0  0
 21  1  1  0  0  0  0
 15 21  1  6  0  0  0
 22  2  1  0  0  0  0
 22 17  1  0  0  0  0
 23  3  1  0  0  0  0
 23 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024281

> <DATABASE_NAME>
chemdb

> <SMILES>
CO[C@@H]1C[C@]23N(CC=C2C=C1)CCC1=CC(OC)=C(OC)C=C31

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO3/c1-21-15-5-4-14-7-9-20-8-6-13-10-17(22-2)18(23-3)11-16(13)19(14,20)12-15/h4-5,7,10-11,15H,6,8-9,12H2,1-3H3/t15-,19-/m0/s1

> <INCHI_KEY>
WXVSPYOOFCCEII-KXBFYZLASA-N

> <FORMULA>
C19H23NO3

> <MOLECULAR_WEIGHT>
313.3908

> <EXACT_MASS>
313.167793607

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
34.659014129723914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,16R)-4,5,16-trimethoxy-10-azatetracyclo[8.7.0.0¹,¹³.0²,⁷]heptadeca-2,4,6,12,14-pentaene

> <ALOGPS_LOGP>
2.79

> <JCHEM_LOGP>
2.059549229333334

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.056960594654262

> <JCHEM_POLAR_SURFACE_AREA>
30.930000000000003

> <JCHEM_REFRACTIVITY>
92.43920000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
erysotrine

> <JCHEM_VEBER_RULE>
1

> <NAME>
(+)-Erysotrine

> <CAS>
27740-43-8

$$$$