Mrv1652304272018392D          

 16 18  0  0  0  0            999 V2000
   -4.5605    1.2908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8068    1.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1394    1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783    2.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5457    2.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9645    1.3276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3857    1.4769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7182    0.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2994    2.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6320    0.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB005628

> <DATABASE_NAME>
CDB

> <SMILES>
CCCC1=C2NC3=CC=CC=C3C2=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2/c1-2-5-13-14-11(8-9-15-13)10-6-3-4-7-12(10)16-14/h3-4,6-9,16H,2,5H2,1H3

> <INCHI_KEY>
FBSJCDZVFXGGBM-UHFFFAOYSA-N

> <FORMULA>
C14H14N2

> <MOLECULAR_WEIGHT>
210.28

> <EXACT_MASS>
210.115698459

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
24.385723945272975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.1496879433333334

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.645813392495786

> <JCHEM_PKA_STRONGEST_BASIC>
5.768902719055251

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
65.1347

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-propyl-9H-pyrido[3,4-b]indole

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005628

> <GENERIC_NAME>
propyl-beta-carboline

$$$$