Mrv0541 02241216362D          

 53 60  0  0  0  0            999 V2000
   -1.7702   -0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -0.7079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3536   -2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0616   -3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7702   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781   -1.4870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -3.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -1.4870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -1.4870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9117   -0.7079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909   -0.6368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739   -1.3454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -1.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4077   -2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997   -3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911   -2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -3.1156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -3.8946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8946    0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1156    0.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6909    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4699    0.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    3.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    3.1860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8406    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4781    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    2.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    2.4077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    1.2031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    0.7784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    3.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1327    2.4077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4241    1.9821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    2.4077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2832    3.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9911    3.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4788    3.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    3.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0534    3.8946    0.0000 C   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  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 35  2  0  0  0  0
 31 32  2  0  0  0  0
 31 46  1  0  0  0  0
 32 33  1  0  0  0  0
 32 43  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 37 41  1  0  0  0  0
 38 39  1  0  0  0  0
 38 52  1  0  0  0  0
 39 40  1  0  0  0  0
 39 48  2  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 47  2  0  0  0  0
 43 44  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 52  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034549

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC2=C1N(C)C1=C(C(O)=CC3=C1C(C(O3)C(C)(C)O)C1=C(O)C3=C(N(C)C4=C(C=CC(O)=C4OC)C3=O)C3=C1OC(C)(C)C=C3)C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C40H38N2O11/c1-39(2)14-13-18-28-27(33(47)17-10-12-19(43)36(50-7)29(17)41(28)5)34(48)26(35(18)53-39)25-24-22(52-38(25)40(3,4)49)15-21(45)23-31(24)42(6)30-16(32(23)46)9-11-20(44)37(30)51-8/h9-15,25,38,43-45,48-49H,1-8H3

> <INCHI_KEY>
YDFOOKXFYDNPMQ-UHFFFAOYSA-N

> <FORMULA>
C40H38N2O11

> <MOLECULAR_WEIGHT>
722.7365

> <EXACT_MASS>
722.247560068

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
74.8940926784978

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H,6H,11H-furo[2,3-c]acridin-1-yl]-7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-5,10-dihydro-2H-1-oxa-5-azatetraphen-10-one

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
6.391494315333334

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.571033601595262

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.911829554021867

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1155127255612802

> <JCHEM_POLAR_SURFACE_AREA>
178.68999999999997

> <JCHEM_REFRACTIVITY>
196.46110000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-[5,9-dihydroxy-2-(2-hydroxypropan-2-yl)-10-methoxy-11-methyl-6-oxo-1H,2H-furo[2,3-c]acridin-1-yl]-7,11-dihydroxy-6-methoxy-2,2,5-trimethyl-1-oxa-5-azatetraphen-10-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
Citbismine D

> <CAS>
173429-81-7

$$$$