Mrv0541 02231218552D
27 30 0 0 1 0 999 V2000
-0.7620 -1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0448 -0.8792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7654 -2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4723 -0.8758 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0414 -0.0552 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
0.6689 -1.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4723 -2.5274 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0517 -2.5274 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 -1.2896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6758 0.3552 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.7551 0.3621 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6654 -2.1205 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1895 -2.1136 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9033 -0.8758 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5206 0.8689 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.2448 0.9654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9033 -0.0517 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5206 1.5965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4033 0.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0758 1.4585 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
1.0792 2.0412 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
1.9929 1.0482 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7689 2.8067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6585 2.6308 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2758 3.4583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9965 -0.4034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3586 1.8722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 2 0 0 0 0
2 5 1 0 0 0 0
2 6 2 0 0 0 0
3 7 2 0 0 0 0
3 8 1 0 0 0 0
4 9 1 0 0 0 0
5 10 1 0 0 0 0
5 11 1 1 0 0 0
6 12 1 0 0 0 0
7 13 1 0 0 0 0
9 14 1 0 0 0 0
10 15 1 0 0 0 0
10 16 1 0 0 0 0
14 17 1 0 0 0 0
15 18 1 0 0 0 0
15 19 1 0 0 0 0
16 20 1 0 0 0 0
18 21 1 0 0 0 0
19 22 1 0 0 0 0
21 23 1 1 0 0 0
21 24 1 0 0 0 0
23 25 2 0 0 0 0
8 12 2 0 0 0 0
9 13 2 0 0 0 0
20 21 1 0 0 0 0
20 22 1 0 0 0 0
10 26 1 1 0 0 0
20 27 1 1 0 0 0
M END
> <DATABASE_ID>
FDB022421
> <DATABASE_NAME>
foodb
> <SMILES>
[H][C@]12CCN(C[C@]1(O)C=C)[C@@]([H])(C2)[C@H](O)C1=CC=NC2=CC=C(OC)C=C12
> <INCHI_IDENTIFIER>
InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18+,19-,20-/m1/s1
> <INCHI_KEY>
BSRUJCFCZKMFMB-ZNYHDOEXSA-N
> <FORMULA>
C20H24N2O3
> <MOLECULAR_WEIGHT>
340.4162
> <EXACT_MASS>
340.178692644
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_AVERAGE_POLARIZABILITY>
36.88782587536071
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(3S,4R,6S)-3-ethenyl-6-[(R)-hydroxy(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
> <ALOGPS_LOGP>
2.24
> <JCHEM_LOGP>
1.6659791056666675
> <ALOGPS_LOGS>
-2.47
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA>
14.15810154930126
> <JCHEM_PKA_STRONGEST_ACIDIC>
13.551720091556078
> <JCHEM_PKA_STRONGEST_BASIC>
8.62855835719494
> <JCHEM_POLAR_SURFACE_AREA>
65.82000000000001
> <JCHEM_REFRACTIVITY>
95.9137
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
1.14e+00 g/l
> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxyquinidine
> <JCHEM_VEBER_RULE>
0
> <FOODB_ID>
FDB022421
> <GENERIC_NAME>
3-Hydroxyquinine
$$$$