Mrv1652301121721402D          

 34 35  0  0  1  0            999 V2000
   -0.2109    3.1652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0905    2.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238    1.7522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    0.9842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368    0.3392    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4411    0.5228    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0861    0.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0861   -0.8166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411   -1.3310    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6728   -0.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4978   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6368   -1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788   -0.4041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5462   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587    0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837    0.3104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7837   -1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -1.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1962   -1.8330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0212   -0.4041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3358   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6213    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9069    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5733   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5108   -0.0000    0.0000 O   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
  5  4  1  6  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  1  0  0  0
  6 10  1  1  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  1  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
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 26 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 26 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001991

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCOC[C@H]1[C@H]2CC[C@@H](C[C@@H]1C1=CC=C(Cl)C(Cl)=C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C17H23Cl2NO.C6H8O7/c1-3-21-10-14-13(9-12-5-7-17(14)20(12)2)11-4-6-15(18)16(19)8-11;7-3(8)1-6(13,5(11)12)2-4(9)10/h4,6,8,12-14,17H,3,5,7,9-10H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/t12-,13+,14+,17+;/m0./s1

> <INCHI_KEY>
ZIVJUFNVDKADJT-BEDQTAKTSA-N

> <FORMULA>
C23H31Cl2NO8

> <MOLECULAR_WEIGHT>
520.4

> <EXACT_MASS>
519.1426724

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
35.370915876835056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,5S)-3-(3,4-dichlorophenyl)-2-(ethoxymethyl)-8-methyl-8-azabicyclo[3.2.1]octane; 2-hydroxypropane-1,2,3-tricarboxylic acid

> <ALOGPS_LOGP>
4.95

> <JCHEM_LOGP>
4.164565020666666

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <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>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.82e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; tesofensine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001991

> <NAME>
Tesofensine Citrate

> <DRUG_DRUGBANK_ID>
DB06156

> <DRUG_NAME>
Tesofensine

> <CAS_NUMBER>
861205-83-6

> <UNII>
3R9T98ZB7U

$$$$