Mrv1652312081619462D          

 32 33  0  0  1  0            999 V2000
   -2.2241   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318   -0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173    0.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1261    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4117    1.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972    1.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4462    0.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752    0.3475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5896    0.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -0.4775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6938   -1.2528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5009    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7864   -0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0720    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0720    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7864   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9298    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2154   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5009    1.0312    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  2 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
  2 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 24 28  1  1  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 23 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT001096

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@H]([C@@H](O)C(O)=O)C(O)=O.CN(C)CCCN1C2=CC=CC=C2C(C)(C)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H26N2.C4H6O6/c1-20(2)16-10-5-7-12-18(16)22(15-9-14-21(3)4)19-13-8-6-11-17(19)20;5-1(3(7)8)2(6)4(9)10/h5-8,10-13H,9,14-15H2,1-4H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1

> <INCHI_KEY>
IIYKUJVECNNTEY-LREBCSMRSA-N

> <FORMULA>
C24H32N2O6

> <MOLECULAR_WEIGHT>
444.528

> <EXACT_MASS>
444.226036758

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
35.59705125023819

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2,3-dihydroxybutanedioic acid; [3-(9,9-dimethyl-9,10-dihydroacridin-10-yl)propyl]dimethylamine

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
4.421066345666667

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.196977069511535

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
105.5227

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L(+)-tartaric acid; dimetacrine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001096

> <NAME>
Dimetacrine bitartrate

> <DRUG_DRUGBANK_ID>
DB08996

> <DRUG_NAME>
Dimetacrine

> <CAS_NUMBER>
3759-07-7

> <UNII>
DVH164X0IF

$$$$