Mrv1572004191601172D          

 39 45  0  0  0  0            999 V2000
    4.1857    2.9241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    4.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4011    3.1790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3875    2.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1345    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    4.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741   -0.6009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8610   -1.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7442    1.5651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5470    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.7769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3026    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0764   -0.8980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596    1.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3720    3.0624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    0.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    2.7604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436    1.3187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7771    2.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.0910    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758    2.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    1.3385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  2  0  0  0  0
  6  2  1  0  0  0  0
  9  7  2  0  0  0  0
 10  8  2  0  0  0  0
 11  3  1  0  0  0  0
 12  4  2  0  0  0  0
 13  5  1  0  0  0  0
 14  6  2  0  0  0  0
 15  7  1  0  0  0  0
 16  8  1  0  0  0  0
 17  9  1  0  0  0  0
 18 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  2  0  0  0  0
 24 15  2  0  0  0  0
 25 16  2  0  0  0  0
 26 20  1  0  0  0  0
 26 24  1  0  0  0  0
 27 22  1  0  0  0  0
 27 26  2  0  0  0  0
 28 22  1  0  0  0  0
 29 23  1  0  0  0  0
 29 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32 30  1  0  0  0  0
 33 21  1  0  0  0  0
 33 23  1  0  0  0  0
 33 25  1  0  0  0  0
 34 17  2  0  0  0  0
 34 24  1  0  0  0  0
 35 18  2  0  0  0  0
 35 25  1  0  0  0  0
 36 31  2  0  0  0  0
 36 32  1  0  0  0  0
 37 31  1  0  0  0  0
 38 32  2  0  0  0  0
 39 33  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004323

> <DATABASE_NAME>
chemdb

> <SMILES>
OC1=NC(=O)C2C1C1C=C(C2\C1=C(/C1=CC=CC=C1)C1=CC=CC=N1)C(O)(C1=CC=CC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C33H25N3O3/c37-31-28-22-19-23(33(39,21-13-5-2-6-14-21)25-16-8-10-18-35-25)29(30(28)32(38)36-31)27(22)26(20-11-3-1-4-12-20)24-15-7-9-17-34-24/h1-19,22,28-30,39H,(H,36,37,38)/b27-26+

> <INCHI_KEY>
DNTHHIVFNQZZRD-CYYJNZCTSA-N

> <FORMULA>
C33H25N3O3

> <MOLECULAR_WEIGHT>
511.581

> <EXACT_MASS>
511.189591677

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
53.88236637279764

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10E)-5-hydroxy-9-[hydroxy(phenyl)(pyridin-2-yl)methyl]-10-[phenyl(pyridin-2-yl)methylidene]-4-azatricyclo[5.2.1.0²,⁶]deca-4,8-dien-3-one

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.420118104256109

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.248142462225891

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.187658823651065

> <JCHEM_PKA_STRONGEST_BASIC>
4.196320211958177

> <JCHEM_POLAR_SURFACE_AREA>
95.67

> <JCHEM_REFRACTIVITY>
156.59470000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norbormide

> <JCHEM_VEBER_RULE>
0

> <NAME>
Norbormide

> <CAS>
991-42-4

$$$$