Mrv1652306172222002D
21 24 0 0 1 0 999 V2000
4.7079 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7925 2.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5771 2.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1794 1.8869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8500 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3509 -0.2549 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9934 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1355 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7486 1.3770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 0.8250 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.3509 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.1355 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1340 0.4125 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.2789 -0.4125 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
4.7079 0.4125 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8357 0.4382 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5645 -0.8250 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4 3 2 0 0 0 0
5 3 1 0 0 0 0
10 1 1 0 0 0 0
10 6 1 0 0 0 0
10 9 1 0 0 0 0
11 7 1 0 0 0 0
11 8 2 0 0 0 0
12 4 1 0 0 0 0
13 6 1 0 0 0 0
13 12 1 0 0 0 0
14 5 2 0 0 0 0
15 7 1 0 0 0 0
15 13 1 0 0 0 0
16 11 1 0 0 0 0
16 12 2 0 0 0 0
16 14 1 0 0 0 0
17 8 1 0 0 0 0
17 14 1 0 0 0 0
18 2 1 0 0 0 0
18 9 2 0 0 0 0
18 15 1 0 0 0 0
19 10 1 0 0 0 0
13 20 1 6 0 0 0
15 21 1 1 0 0 0
M CHG 1 18 1
M END
> <DATABASE_ID>
MMDBc0055614
> <DATABASE_NAME>
MIME
> <SMILES>
[H]C1(C)C[C@]2([H])C3=C4C(C[C@@]2([H])[N+](C)=C1)=CNC4=CC=C3
> <INCHI_IDENTIFIER>
InChI=1S/C16H19N2/c1-10-6-13-12-4-3-5-14-16(12)11(8-17-14)7-15(13)18(2)9-10/h3-5,8-10,13,15,17H,6-7H2,1-2H3/q+1/t10?,13-,15-/m1/s1
> <INCHI_KEY>
FGVUDRMBAMEJCE-SKNXHYNKSA-N
> <FORMULA>
C16H19N2
> <MOLECULAR_WEIGHT>
239.341
> <EXACT_MASS>
239.15427504
> <JCHEM_ACCEPTOR_COUNT>
0
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
28.37992264376826
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),5,9,12,14-pentaen-6-ium
> <JCHEM_LOGP>
-0.7503383538050796
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
18.17378732787489
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.956052767540267
> <JCHEM_POLAR_SURFACE_AREA>
18.799999999999997
> <JCHEM_REFRACTIVITY>
85.48740000000001
> <JCHEM_ROTATABLE_BOND_COUNT>
0
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(2R,7R)-4,6-dimethyl-6,11-diazatetracyclo[7.6.1.0^{2,7}.0^{12,16}]hexadeca-1(16),5,9,12,14-pentaen-6-ium
> <JCHEM_VEBER_RULE>
1
$$$$