Mrv0541 02241219292D          

 25 29  0  0  0  0            999 V2000
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    0.5253    0.6067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2537    0.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -0.4448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9022   -1.5784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8732   -0.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    0.9306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3 24  1  0  0  0  0
  4  5  2  0  0  0  0
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M  END
> <DATABASE_ID>
FDB002141

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(C=C1OC)C1=C3C(C2)N(C)CCC3=CC2=C1OCO2

> <INCHI_IDENTIFIER>
InChI=1S/C20H21NO4/c1-21-5-4-11-7-17-20(25-10-24-17)19-13-9-16(23-3)15(22-2)8-12(13)6-14(21)18(11)19/h7-9,14H,4-6,10H2,1-3H3

> <INCHI_KEY>
YJWBWQWUHVXPNC-UHFFFAOYSA-N

> <FORMULA>
C20H21NO4

> <MOLECULAR_WEIGHT>
339.385

> <EXACT_MASS>
339.147058165

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
37.52863078509223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14(19),15,17-hexaene

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.0093029640000006

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.062561297435809

> <JCHEM_POLAR_SURFACE_AREA>
40.160000000000004

> <JCHEM_REFRACTIVITY>
94.71959999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
16,17-dimethoxy-11-methyl-3,5-dioxa-11-azapentacyclo[10.7.1.0²,⁶.0⁸,²⁰.0¹⁴,¹⁹]icosa-1(20),2(6),7,14(19),15,17-hexaene

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002141

> <GENERIC_NAME>
(S)-Dicentrine

$$$$