Mrv1652306161723482D          

 25 26  0  0  0  0            999 V2000
    1.5982    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837    0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319    0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1175   -1.1901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2596    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8319   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5451    0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    0.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    0.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5464   -1.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    1.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885   -1.1901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1693    0.4598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214    0.1440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3089   -0.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5464    0.1440    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7214   -1.2848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4839   -0.5703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 10  8  2  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 13 12  2  0  0  0  0
 14  7  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 16  9  1  0  0  0  0
 17 15  2  0  0  0  0
 18 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19  2  1  0  0  0  0
 19 10  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 21  1  0  0  0  0
 24 22  2  0  0  0  0
 25 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002482

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)C(O)=O.CCOC1=CC2=C(NC3=C(C=CC(N)=C3)C2=N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15N3O.C3H6O3/c1-2-19-10-4-6-13-12(8-10)15(17)11-5-3-9(16)7-14(11)18-13;1-2(4)3(5)6/h3-8H,2,16H2,1H3,(H2,17,18);2,4H,1H3,(H,5,6)

> <INCHI_KEY>
IYLLULUTZPKQBW-UHFFFAOYSA-N

> <FORMULA>
C18H21N3O4

> <MOLECULAR_WEIGHT>
343.383

> <EXACT_MASS>
343.153206168

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
28.246813389013283

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxypropanoic acid; 7-ethoxy-9-imino-9,10-dihydroacridin-3-amine

> <ALOGPS_LOGP>
2.59

> <JCHEM_LOGP>
2.2821510609999995

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.093012863675245

> <JCHEM_PKA_STRONGEST_BASIC>
12.120839472321792

> <JCHEM_POLAR_SURFACE_AREA>
71.13000000000001

> <JCHEM_REFRACTIVITY>
87.44590000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lactic acid; rivanol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002482

> <NAME>
Ethacridine lactate

> <DRUG_DRUGBANK_ID>
DB13190

> <DRUG_NAME>
Ethacridine

> <CAS_NUMBER>
1837-57-6

> <UNII>
7T7T2I9823

$$$$