Mrv0541 05061306462D          

 28 31  0  0  0  0            999 V2000
   -3.4819    1.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2782    0.5932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4839    0.3700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8935    0.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0993    0.7230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5088    1.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2854    1.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8758    1.6521    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6700    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8738    0.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6681    0.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3654    0.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0002    0.3201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6951   -0.4464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718   -0.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2814   -0.9694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4872   -0.7462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2834    0.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4892    0.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1013   -0.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8955   -0.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4859   -0.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2802   -0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8706   -1.0057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668   -1.8051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    2.4516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1025   -1.0992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0867    0.8919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
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 20 21  1  0  0  0  0
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 21 22  1  0  0  0  0
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 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM027189

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC2=C(C=C1OC)C(=O)C(=O)C1=C(CN(C)CC2)C2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO6/c1-22-7-6-12-8-17(25-2)18(26-3)9-14(12)20(24)19(23)13-4-5-16-21(15(13)10-22)28-11-27-16/h4-5,8-9H,6-7,10-11H2,1-3H3

> <INCHI_KEY>
UFCVPEFVGGMGSE-UHFFFAOYSA-N

> <FORMULA>
C21H21NO6

> <MOLECULAR_WEIGHT>
383.3945

> <EXACT_MASS>
383.136887409

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
39.60906286726027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6,7-dimethoxy-12-methyl-16,18-dioxa-12-azatetracyclo[12.7.0.0⁴,⁹.0¹⁵,¹⁹]henicosa-1(14),4(9),5,7,15(19),20-hexaene-2,3-dione

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
2.5339027383333335

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.5627185987461303

> <JCHEM_POLAR_SURFACE_AREA>
74.30000000000001

> <JCHEM_REFRACTIVITY>
102.61839999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6,7-dimethoxy-12-methyl-16,18-dioxa-12-azatetracyclo[12.7.0.0⁴,⁹.0¹⁵,¹⁹]henicosa-1(14),4(9),5,7,15(19),20-hexaene-2,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
13-Oxocryptopine

> <CAS>
15215-66-4

$$$$