Mrv2104 02132310172D          

 18 19  0  0  1  0            999 V2000
    8.2661   -3.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1798   -4.0429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3728   -4.2145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9603   -3.5001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5123   -2.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2575   -2.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534   -3.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8985   -2.5439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4505   -1.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096   -1.9850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1240   -3.2225    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.6950   -3.2225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6950   -4.0475    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9806   -2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9806   -4.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4096   -4.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6950   -4.8724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 11 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13 11  1  0  0  0  0
 13 14  1  1  0  0  0
 15 13  1  0  0  0  0
  1 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
M  CHG  2  12  -1  14   1
M  END
> <DATABASE_ID>
PHUB003093

> <DATABASE_NAME>
phytohub

> <SMILES>
C[N+](C)(C)[C@@H](CC1=CNC2=C1C=CC=C2)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H18N2O2/c1-16(2,3)13(14(17)18)8-10-9-15-12-7-5-4-6-11(10)12/h4-7,9,13,15H,8H2,1-3H3/t13-/m0/s1

> <INCHI_KEY>
AOHCBEAZXHZMOR-ZDUSSCGKSA-N

> <FORMULA>
C14H18N2O2

> <MOLECULAR_WEIGHT>
246.31

> <EXACT_MASS>
246.136827828

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9997512196418284

> <JCHEM_AVERAGE_POLARIZABILITY>
26.59359240454748

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-3-(1H-indol-3-yl)-2-(trimethylazaniumyl)propanoate

> <JCHEM_LOGP>
-2.1703312394717456

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.093293216964486

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6040758538792472

> <JCHEM_POLAR_SURFACE_AREA>
55.92

> <JCHEM_REFRACTIVITY>
93.02279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
hypaphorine

> <JCHEM_VEBER_RULE>
0

$$$$