Mrv1652306172222062D
22 24 0 0 1 0 999 V2000
1.8992 3.0034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7060 2.6578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8514 1.5017 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5189 1.9867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9377 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3141 2.8035 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7799 0.6813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7713 -0.4389 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7798 4.1288 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6644 3.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0262 0.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2725 1.6511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1987 1.9867 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6913 0.3457 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.8661 1.5017 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
2.3588 0.8306 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6198 1.8373 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
1.9463 -0.4389 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1300 4.6372 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.0793 3.1120 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5581 2.5065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9524 2.3222 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 2 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 1 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 2 1 0 0 0 0
15 17 1 6 0 0 0
18 8 1 0 0 0 0
18 14 1 0 0 0 0
19 9 1 0 0 0 0
20 6 1 0 0 0 0
13 21 1 6 0 0 0
15 22 1 1 0 0 0
M CHG 1 17 1
M END
> <DATABASE_ID>
MMDBc0055793
> <DATABASE_NAME>
MIME
> <SMILES>
[H]\C(=C(\C)CO)[C@]1([H])C2=C3C(C[C@@]1([H])[NH2+]C)=CNC3=CC=C2
> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O/c1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h3-6,8,13,15,17-19H,7,9H2,1-2H3/p+1/b10-6+/t13-,15-/m1/s1
> <INCHI_KEY>
SAHHMCVYMGARBT-HEESEWQSSA-O
> <FORMULA>
C16H21N2O
> <MOLECULAR_WEIGHT>
257.356
> <EXACT_MASS>
257.164839724
> <JCHEM_ACCEPTOR_COUNT>
1
> <JCHEM_ATOM_COUNT>
40
> <JCHEM_AVERAGE_POLARIZABILITY>
29.16148245018396
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
3
> <JCHEM_FORMAL_CHARGE>
1
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(6R,7R)-7-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-N-methyl-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraen-6-aminium
> <JCHEM_LOGP>
1.8734520346666668
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
17.05514168238115
> <JCHEM_PKA_STRONGEST_ACIDIC>
15.159183302278649
> <JCHEM_PKA_STRONGEST_BASIC>
10.340094389376212
> <JCHEM_POLAR_SURFACE_AREA>
52.629999999999995
> <JCHEM_REFRACTIVITY>
90.3891
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(6R,7R)-7-[(1E)-3-hydroxy-2-methylprop-1-en-1-yl]-N-methyl-2-azatricyclo[6.3.1.0^{4,12}]dodeca-1(11),3,8(12),9-tetraen-6-aminium
> <JCHEM_VEBER_RULE>
0
$$$$