Mrv1572004221606532D          

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M  END
> <DATABASE_ID>
CHEM020619

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](N)(CCCCN)C(=O)OC(COC1=C2C(=O)C=C(OC2=CC=C1)C(=O)OCC)COC1=C2C(=O)C=C(OC2=CC=C1)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H36N2O12/c1-3-41-32(39)27-15-21(36)29-23(10-7-12-25(29)46-27)43-17-19(45-31(38)20(35)9-5-6-14-34)18-44-24-11-8-13-26-30(24)22(37)16-28(47-26)33(40)42-4-2/h7-8,10-13,15-16,19-20H,3-6,9,14,17-18,34-35H2,1-2H3/t20-/m0/s1

> <INCHI_KEY>
NGJJDHCBOKNREV-FQEVSTJZSA-N

> <FORMULA>
C33H36N2O12

> <MOLECULAR_WEIGHT>
652.653

> <EXACT_MASS>
652.226824607

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
66.56469103959384

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 5-(2-{[(2S)-2,6-diaminohexanoyl]oxy}-3-{[2-(ethoxycarbonyl)-4-oxo-4H-chromen-5-yl]oxy}propoxy)-4-oxo-4H-chromene-2-carboxylate

> <ALOGPS_LOGP>
2.53

> <JCHEM_LOGP>
2.787093580198775

> <ALOGPS_LOGS>
-5.54

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA>
11.85205750803285

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.268542744927146

> <JCHEM_PKA_STRONGEST_BASIC>
10.16737546949615

> <JCHEM_POLAR_SURFACE_AREA>
201.99999999999991

> <JCHEM_REFRACTIVITY>
167.45940000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cromoglicate lisetil

> <JCHEM_VEBER_RULE>
0

> <NAME>
Cromoglicate lisetil

> <CAS>
110816-79-0

$$$$