Mrv1652309112122382D
21 23 0 0 0 0 999 V2000
2.8560 3.7579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.1574 2.9900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6430 2.3449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9444 1.5770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 0.9320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 1.1155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 0.6012 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9807 -0.2238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6257 -0.7382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3940 0.1887 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5690 0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4300 -0.5546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7880 0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.6130 0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 0.9031 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2630 0.1887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8505 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.0255 -0.5258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.0880 0.1887 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.2630 1.6176 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
6 7 1 0 0 0 0
7 8 1 0 0 0 0
8 9 1 0 0 0 0
9 10 1 0 0 0 0
6 10 1 0 0 0 0
10 11 1 0 0 0 0
9 12 1 0 0 0 0
12 13 1 0 0 0 0
5 13 1 0 0 0 0
13 14 1 0 0 0 0
14 15 2 0 0 0 0
15 16 1 0 0 0 0
16 17 2 0 0 0 0
17 18 1 0 0 0 0
18 19 2 0 0 0 0
14 19 1 0 0 0 0
17 20 1 0 0 0 0
16 21 1 0 0 0 0
M END
> <DATABASE_ID>
HMDB0258853
> <DATABASE_NAME>
hmdb
> <SMILES>
CCOCC1C2CCC(CC1C1=CC(Cl)=C(Cl)C=C1)N2C
> <INCHI_IDENTIFIER>
InChI=1S/C17H23Cl2NO/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3
> <INCHI_KEY>
VCVWXKKWDOJNIT-UHFFFAOYSA-N
> <FORMULA>
C17H23Cl2NO
> <MOLECULAR_WEIGHT>
328.28
> <EXACT_MASS>
327.1156698
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
44
> <JCHEM_AVERAGE_POLARIZABILITY>
35.59699754752286
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane
> <ALOGPS_LOGP>
4.95
> <JCHEM_LOGP>
4.164565020666666
> <ALOGPS_LOGS>
-5.57
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
3
> <JCHEM_PHYSIOLOGICAL_CHARGE>
1
> <JCHEM_PKA_STRONGEST_BASIC>
9.671226873696538
> <JCHEM_POLAR_SURFACE_AREA>
12.47
> <JCHEM_REFRACTIVITY>
89.06599999999999
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
8.82e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
tesofensine
> <JCHEM_VEBER_RULE>
1
$$$$