Mrv1572004191604352D          

 29 33  0  0  0  0            999 V2000
   13.1432   -1.2487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -1.9568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877   -0.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723   -0.1992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7539   -2.8167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6722   -1.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5775   -2.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4959   -1.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7486   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0066   -2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3012   -2.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9485   -2.0327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5539   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2012   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303   -1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0249   -1.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4776   -2.1741    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142   -2.3166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -2.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3959   -0.7475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7722   -1.9855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 11  6  2  0  0  0  0
 14  6  1  0  0  0  0
 14 12  2  0  0  0  0
 15  7  2  0  0  0  0
 15  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17  4  2  0  0  0  0
 18 11  1  0  0  0  0
 18 17  1  0  0  0  0
 19 13  2  0  0  0  0
 19 14  1  0  0  0  0
 20 12  1  0  0  0  0
 21  5  2  0  0  0  0
 21 17  1  0  0  0  0
 22 13  1  0  0  0  0
 22 20  2  0  0  0  0
 23 18  2  0  0  0  0
 23 19  1  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  1  0  0  0  0
 27 22  1  0  0  0  0
 28 24  2  0  0  0  0
 29  1  1  0  0  0  0
 29 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015713

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=C(NC(=O)C2=C(O)C=C3C4=C(C=CC3=C2)C2=CC=CC=C2N4)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H18N2O3/c1-29-16-9-7-15(8-10-16)25-24(28)20-12-14-6-11-18-17-4-2-3-5-21(17)26-23(18)19(14)13-22(20)27/h2-13,26-27H,1H3,(H,25,28)

> <INCHI_KEY>
HRNSEOMPRWUKQL-UHFFFAOYSA-N

> <FORMULA>
C24H18N2O3

> <MOLECULAR_WEIGHT>
382.419

> <EXACT_MASS>
382.131742448

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
42.723156770106016

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-N-(4-methoxyphenyl)-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaene-5-carboxamide

> <ALOGPS_LOGP>
5.08

> <JCHEM_LOGP>
4.711010664333334

> <ALOGPS_LOGS>
-5.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.782360866787048

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.787624590390304

> <JCHEM_PKA_STRONGEST_BASIC>
-4.193943725468952

> <JCHEM_POLAR_SURFACE_AREA>
74.35000000000001

> <JCHEM_REFRACTIVITY>
113.89999999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-N-(4-methoxyphenyl)-17-azatetracyclo[8.7.0.0²,⁷.0¹¹,¹⁶]heptadeca-1(10),2,4,6,8,11,13,15-octaene-5-carboxamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Azoic CC5

> <CAS>
91-96-3

$$$$