Mrv1652309112105242D
20 22 0 0 0 0 999 V2000
2.1787 0.2548 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3941 -0.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 0.9268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5174 0.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5174 -0.4126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1624 -0.9270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 -0.7434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9667 0.7432 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 -0.0001 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 -0.7146 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3872 -0.7146 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 -2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1497 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 -2.8580 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9122 -2.1435 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3247 -1.4290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0872 -2.1435 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
3.5622 -3.5725 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 1 0 0 0 0
2 6 1 0 0 0 0
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
3 9 1 0 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 2 0 0 0 0
11 13 1 0 0 0 0
13 14 2 0 0 0 0
14 15 1 0 0 0 0
15 16 2 0 0 0 0
16 17 1 0 0 0 0
17 18 2 0 0 0 0
13 18 1 0 0 0 0
17 19 1 0 0 0 0
15 20 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0248937
> <DATABASE_NAME>
hmdb
> <SMILES>
CN1C2CCC1CC(C2)OC(=O)C1=CC(Cl)=CC(Cl)=C1
> <INCHI_IDENTIFIER>
InChI=1S/C15H17Cl2NO2/c1-18-12-2-3-13(18)8-14(7-12)20-15(19)9-4-10(16)6-11(17)5-9/h4-6,12-14H,2-3,7-8H2,1H3
> <INCHI_KEY>
MNJNPLVXBISNSX-UHFFFAOYSA-N
> <FORMULA>
C15H17Cl2NO2
> <MOLECULAR_WEIGHT>
314.21
> <EXACT_MASS>
313.0636342
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
37
> <JCHEM_AVERAGE_POLARIZABILITY>
31.609595276881553
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dichlorobenzoate
> <ALOGPS_LOGP>
4.08
> <JCHEM_LOGP>
3.736949866333333
> <ALOGPS_LOGS>
-3.76
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
9.331913111685902
> <JCHEM_POLAR_SURFACE_AREA>
29.54
> <JCHEM_REFRACTIVITY>
80.02539999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
5.48e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dichlorobenzoate
> <JCHEM_VEBER_RULE>
1
$$$$