Mrv0541 05061305112D          

 17 19  0  0  0  0            999 V2000
   -0.6024   -1.3283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2195   -1.9230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2046   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.2410    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -0.6855    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339   -1.5105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  9  8  2  0  0  0  0
 10  6  2  0  0  0  0
 11  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  3  1  0  0  0  0
 13  7  2  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  2  1  0  0  0  0
 17 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM024404

> <DATABASE_NAME>
chemdb

> <SMILES>
CON1C2=CC=CC=C2C2=C1C(C=C)=NC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C14H12N2O/c1-3-12-14-11(8-9-15-12)10-6-4-5-7-13(10)16(14)17-2/h3-9H,1H2,2H3

> <INCHI_KEY>
CXIOSEMXFPKHOB-UHFFFAOYSA-N

> <FORMULA>
C14H12N2O

> <MOLECULAR_WEIGHT>
224.2579

> <EXACT_MASS>
224.094963016

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
24.40907596931034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethenyl-9-methoxy-9H-pyrido[3,4-b]indole

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
2.549232116333333

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.663434328160603

> <JCHEM_POLAR_SURFACE_AREA>
27.05

> <JCHEM_REFRACTIVITY>
68.2121

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-ethenyl-9-methoxypyrido[3,4-b]indole

> <JCHEM_VEBER_RULE>
1

> <NAME>
N-Methoxy-1-vinyl-beta-carboline

> <CAS>
69355-01-7

$$$$