Mrv1652305201900032D          

 25 29  0  0  0  0            999 V2000
   -2.0514   -4.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6498   -3.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8249   -3.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4233   -2.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4016   -2.5793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8249   -3.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -3.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0731   -3.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8980   -3.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -3.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -3.2373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5478   -3.9454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3521   -3.7616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4259   -2.9399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6672   -2.6158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1463   -4.6660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3213   -4.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9198   -5.3993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0949   -5.4118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6715   -4.7037    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.8466   -4.7162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4233   -4.0081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4016   -4.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -4.7413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281   -4.7539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
  8 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
  6 22  1  0  0  0  0
 22 23  2  0  0  0  0
  3 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  CHG  1  20   1
M  END
> <DATABASE_ID>
FDB023165

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C2C=C3C4=CC5=C(OCO5)C=C4CC[N+]3=CC2=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H18NO4/c1-22-17-4-3-12-7-16-14-9-19-18(24-11-25-19)8-13(14)5-6-21(16)10-15(12)20(17)23-2/h3-4,7-10H,5-6,11H2,1-2H3/q+1

> <INCHI_KEY>
YBHILYKTIRIUTE-UHFFFAOYSA-N

> <FORMULA>
C20H18NO4

> <MOLECULAR_WEIGHT>
336.3612

> <EXACT_MASS>
336.123583069

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
36.919095262495745

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
16,17-dimethoxy-5,7-dioxa-13lambda5-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-13-ylium

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
-1.2833122858050783

> <ALOGPS_LOGS>
-6.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3828748310453145

> <JCHEM_POLAR_SURFACE_AREA>
40.8

> <JCHEM_REFRACTIVITY>
93.52329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16,17-dimethoxy-5,7-dioxa-13lambda5-azapentacyclo[11.8.0.0^{2,10}.0^{4,8}.0^{15,20}]henicosa-1(21),2,4(8),9,13,15,17,19-octaen-13-ylium

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023165

> <GENERIC_NAME>
Berberine

$$$$