Mrv1572004221604392D          

 26 27  0  0  0  0            999 V2000
    2.2327   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0541   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3396   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559    0.4287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434   -0.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4184   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1809   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3559   -1.0003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1184   -0.2858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5934    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9434    1.1432    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  2  0  0  0  0
  9  5  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12 10  2  0  0  0  0
 12 11  1  0  0  0  0
 13  8  1  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 18 17  2  0  0  0  0
 19 17  1  0  0  0  0
 20 18  1  0  0  0  0
 21 19  2  0  0  0  0
 22 19  1  0  0  0  0
 23 20  2  0  0  0  0
 24 20  1  0  0  0  0
 25 17  1  0  0  0  0
 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018167

> <DATABASE_NAME>
chemdb

> <SMILES>
[H]\C(=C(/[H])C(O)=O)C(O)=O.OC1CCCC2=C1C(=N)C1=CC=CC=C1N2

> <INCHI_IDENTIFIER>
InChI=1S/C13H14N2O.C4H4O4/c14-13-8-4-1-2-5-9(8)15-10-6-3-7-11(16)12(10)13;5-3(6)1-2-4(7)8/h1-2,4-5,11,16H,3,6-7H2,(H2,14,15);1-2H,(H,5,6)(H,7,8)/b;2-1-

> <INCHI_KEY>
NEEKVKZFYBQFGT-BTJKTKAUSA-N

> <FORMULA>
C17H18N2O5

> <MOLECULAR_WEIGHT>
330.34

> <EXACT_MASS>
330.121571688

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
23.42393707426871

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2Z)-but-2-enedioic acid; 9-imino-1,2,3,4,9,10-hexahydroacridin-1-ol

> <ALOGPS_LOGP>
1.46

> <JCHEM_LOGP>
-0.4105938681085261

> <ALOGPS_LOGS>
-2.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.482472522270456

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.131378460596203

> <JCHEM_PKA_STRONGEST_BASIC>
15.200980821781

> <JCHEM_POLAR_SURFACE_AREA>
56.11

> <JCHEM_REFRACTIVITY>
76.5052

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-imino-2,3,4,10-tetrahydro-1H-acridin-1-ol; maleic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hydroxytacrine maleate

> <CAS>
118909-22-1

$$$$