Mrv0541 02241214332D          

 26 30  0  0  0  0            999 V2000
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   -2.4338   -0.1236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7736    0.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0311    0.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    0.5358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    1.6088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7838    2.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6088    2.4338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1042    1.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    1.7736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9486    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2784   -1.0311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB011469

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC2=C3C1C(=O)NCCC1=CNC(C=C2)=C31

> <INCHI_IDENTIFIER>
InChI=1S/C20H18N2O4/c1-25-15-8-10(2-4-13(15)23)19-18-17-14(26-19)5-3-12-16(17)11(9-22-12)6-7-21-20(18)24/h2-5,8-9,18-19,22-23H,6-7H2,1H3,(H,21,24)

> <INCHI_KEY>
GEJUXZYANAYHRZ-UHFFFAOYSA-N

> <FORMULA>
C20H18N2O4

> <MOLECULAR_WEIGHT>
350.3679

> <EXACT_MASS>
350.126657074

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
36.75352770261006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),9,12(16),13-tetraen-5-one

> <ALOGPS_LOGP>
2.47

> <JCHEM_LOGP>
2.1125025813333327

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.110845272483388

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.909563716734285

> <JCHEM_PKA_STRONGEST_BASIC>
-3.272675370409964

> <JCHEM_POLAR_SURFACE_AREA>
83.58000000000001

> <JCHEM_REFRACTIVITY>
95.7586

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4-hydroxy-3-methoxyphenyl)-2-oxa-6,11-diazatetracyclo[7.5.2.0⁴,¹⁵.0¹²,¹⁶]hexadeca-1(15),9,12(16),13-tetraen-5-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB011469

> <GENERIC_NAME>
Moschamindole

$$$$