Mrv0541 05061312222D          

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    2.8524    0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2021    4.4626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4086    1.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417    3.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    2.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM034220

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(OC)C2=C(C=C1)C(=O)C1=C(O)C(C3C(OC4=C3C3=C(C(O)=C4)C(=O)C4=C(N3C)C(O)=CC=C4)C(C)(C)O)=C(OC)C=C1N2

> <INCHI_IDENTIFIER>
InChI=1S/C35H32N2O10/c1-35(2,43)34-26(24-21(47-34)13-18(39)23-29(24)37(3)28-15(31(23)41)8-7-9-17(28)38)25-20(45-5)12-16-22(32(25)42)30(40)14-10-11-19(44-4)33(46-6)27(14)36-16/h7-13,26,34,38-39,42-43H,1-6H3,(H,36,40)

> <INCHI_KEY>
FTTSBKFANOKIKQ-UHFFFAOYSA-N

> <FORMULA>
C35H32N2O10

> <MOLECULAR_WEIGHT>
640.636

> <EXACT_MASS>
640.205695254

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
65.7462145483767

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-1-hydroxy-3,5,6-trimethoxy-9,10-dihydroacridin-9-one

> <ALOGPS_LOGP>
5.03

> <JCHEM_LOGP>
6.713088903666665

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.562643479007935

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.975012127847528

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1155125231255774

> <JCHEM_POLAR_SURFACE_AREA>
167.24999999999997

> <JCHEM_REFRACTIVITY>
171.6533

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[5,10-dihydroxy-2-(2-hydroxypropan-2-yl)-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-1-yl]-1-hydroxy-3,5,6-trimethoxy-10H-acridin-9-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Citbismine A

> <CAS>
161068-61-7

$$$$