Mrv0541 02241212062D          

 19 20  0  0  0  0            999 V2000
    0.6813   -1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0397   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813   -2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031   -1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249   -0.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447   -0.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    0.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    1.0422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6813    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4031    2.6462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    2.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1249    1.4432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0404    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6813    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4031    1.1225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1249    1.5234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031930

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(N\C=C/C1=CC=CC=C1)\C=C\C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H15NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1-14H,(H,18,19)/b12-11+,14-13-

> <INCHI_KEY>
DAZFHZLCFLDNPG-WCYNZMGESA-N

> <FORMULA>
C17H15NO

> <MOLECULAR_WEIGHT>
249.3071

> <EXACT_MASS>
249.115364107

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
28.366849523878393

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-3-phenyl-N-[(Z)-2-phenylethenyl]prop-2-enamide

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
3.6606330793333335

> <ALOGPS_LOGS>
-5.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.176289791665422

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1068941053359134

> <JCHEM_POLAR_SURFACE_AREA>
29.1

> <JCHEM_REFRACTIVITY>
79.23949999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-3-phenyl-N-[(Z)-2-phenylethenyl]prop-2-enamide

> <JCHEM_VEBER_RULE>
1

> <NAME>
Lansiumamide A

> <CAS>
121817-36-5

$$$$