Mrv0541 05061312252D          

 27 31  0  0  0  0            999 V2000
    2.2587    1.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9945    0.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3633    0.4209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6413    1.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0154   -2.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212   -2.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6327   -1.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8385   -1.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4001   -1.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9925   -0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1188   -0.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6058   -1.7179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2232   -1.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0174   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -0.9185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6347   -0.6018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9905   -1.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7867   -0.5655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6078   -0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2252   -0.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.1042    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1595   -0.3785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    0.7739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8138   -1.4182    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4840   -0.1247    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 12  1  1  0  0  0  0
 13  5  1  0  0  0  0
 13  9  2  0  0  0  0
 14  7  1  0  0  0  0
 15  6  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 17  8  1  0  0  0  0
 18  9  1  0  0  0  0
 19 10  1  0  0  0  0
 19 18  2  0  0  0  0
 20 12  1  0  0  0  0
 20 14  2  0  0  0  0
 21 15  2  0  0  0  0
 21 16  1  0  0  0  0
 22 17  2  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  0  0  0  0
 23 12  1  0  0  0  0
 23 21  1  0  0  0  0
 24  3  1  0  0  0  0
 24 17  1  0  0  0  0
 25  4  1  0  0  0  0
 25 22  1  0  0  0  0
 26 11  1  0  0  0  0
 26 18  1  0  0  0  0
 27 11  1  0  0  0  0
 27 19  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB021029

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(OC)C2=C(C=C1)C1=C(N(C)C2C)C2=CC3=C(OCO3)C=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21NO4/c1-12-20-14(7-8-17(24-3)22(20)25-4)15-6-5-13-9-18-19(27-11-26-18)10-16(13)21(15)23(12)2/h5-10,12H,11H2,1-4H3

> <INCHI_KEY>
NDRJOHZGHCUTCQ-UHFFFAOYSA-N

> <FORMULA>
C22H21NO4

> <MOLECULAR_WEIGHT>
363.4064

> <EXACT_MASS>
363.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.97008820475082

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
17,18-dimethoxy-20,21-dimethyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene

> <ALOGPS_LOGP>
4.70

> <JCHEM_LOGP>
4.193685055666666

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.2867509975568017

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
103.73969999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
17,18-dimethoxy-20,21-dimethyl-5,7-dioxa-21-azapentacyclo[11.8.0.0²,¹⁰.0⁴,⁸.0¹⁴,¹⁹]henicosa-1(13),2,4(8),9,11,14(19),15,17-octaene

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB021029

> <GENERIC_NAME>
8-Methyldihydrochelerythrine

$$$$