Mrv0541 02241221142D          
 
 27 30  0  0  0  0            999 V2000
   12.1414   -8.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4201   -9.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8663   -9.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1414   -7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7101   -8.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4239   -9.9273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8700   -9.9236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5652   -8.6782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3865   -7.4366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7139   -7.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1451  -10.3510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5726  -10.3251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2677   -9.0797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4201   -6.6075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1190   -7.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -7.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0075   -8.2395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5763  -11.1318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7064   -6.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9963   -6.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901   -7.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2901   -6.2097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5874   -7.4328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5874   -6.6150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8105   -7.6820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8142   -6.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3384   -7.0202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  2  0  0  0  0
 12 18  1  0  0  0  0
 14 19  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
  7 11  1  0  0  0  0
 19 20  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005759

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(OC)C2=C(CC(=O)C3=C(CCN(C)C2)C=C2OCOC2=C3)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H23NO5/c1-22-7-6-14-9-19-20(27-12-26-19)10-15(14)17(23)8-13-4-5-18(24-2)21(25-3)16(13)11-22/h4-5,9-10H,6-8,11-12H2,1-3H3

> <INCHI_KEY>
HYBRYAPKQCZIAE-UHFFFAOYSA-N

> <FORMULA>
C21H23NO5

> <MOLECULAR_WEIGHT>
369.411

> <EXACT_MASS>
369.157622851

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.22615778021259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.0⁴,⁹.0¹⁶,²⁰]henicosa-1(14),4(9),5,7,15,20-hexaen-2-one

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.654409364

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.98227973670825

> <JCHEM_PKA_STRONGEST_BASIC>
5.009351384368342

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
101.7283

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
β-allocryptopine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005759

> <GENERIC_NAME>
alpha-Allocryptopine

$$$$