Mrv0541 02231219482D          

 26 30  0  0  0  0            999 V2000
   24.7401   -7.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4541   -6.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0225   -6.7483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7330   -7.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4541   -5.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2383   -7.0086    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.3085   -7.1599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0295   -5.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0120   -8.3980    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.7541   -5.5209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2349   -5.6721    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.7167   -6.3474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3121   -7.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0014   -9.2174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0355   -8.9993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6016   -8.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4223   -7.4729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2804   -9.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6051   -9.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8982   -7.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8911   -9.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1806   -8.4014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1772   -9.2280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3858   -8.1447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.3787   -9.4707    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.9039   -8.8130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  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
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
  8 10  2  0  0  0  0
 11 12  1  0  0  0  0
 18 19  1  0  0  0  0
 22 23  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023249

> <DATABASE_NAME>
foodb

> <SMILES>
CN1CCC2=C(C=C3OCOC3=C2)C(=O)CC2=C(C1)C1=C(OCO1)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H19NO5/c1-21-5-4-13-7-18-19(25-10-24-18)8-14(13)16(22)6-12-2-3-17-20(15(12)9-21)26-11-23-17/h2-3,7-8H,4-6,9-11H2,1H3

> <INCHI_KEY>
GPTFURBXHJWNHR-UHFFFAOYSA-N

> <FORMULA>
C20H19NO5

> <MOLECULAR_WEIGHT>
353.3686

> <EXACT_MASS>
353.126322723

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.68135899240185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.0⁴,¹².0⁶,¹⁰.0¹⁸,²²]tetracosa-1(17),4(12),5,10,18(22),23-hexaen-3-one

> <ALOGPS_LOGP>
1.95

> <JCHEM_LOGP>
2.592985362999999

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.816585504267696

> <JCHEM_PKA_STRONGEST_BASIC>
4.947302519910738

> <JCHEM_POLAR_SURFACE_AREA>
57.230000000000004

> <JCHEM_REFRACTIVITY>
94.56880000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
protopine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023249

> <GENERIC_NAME>
Protopine

$$$$