Mrv1902 03051923332D          

 30 32  0  0  0  0            999 V2000
    2.6992   -0.0763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4581    0.3513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    1.2427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1915   -0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6992   -0.9421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4428    1.2070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9707    0.3718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -0.0559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6621   -1.1806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639   -0.2901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0231   -0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2679   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2188   -0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -0.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0600   -1.5091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    0.5018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091   -0.5717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026   -2.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1121   -1.0131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    0.8978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6660   -1.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4110   -1.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9780    1.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6639    2.0860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11 15  1  0  0  0  0
 11 19  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  2  0  0  0  0
 17 19  1  0  0  0  0
 18 22  2  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 27  1  0  0  0  0
 24 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  2  0  0  0  0
 28 30  2  0  0  0  0
 29 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002846

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(C(O)C(O)=O)C(O)=O.CN1CCC2=C(C1)C(C1=CC=CC=C21)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N.C4H6O6/c1-20-12-11-16-15-9-5-6-10-17(15)19(18(16)13-20)14-7-3-2-4-8-14;5-1(3(7)8)2(6)4(9)10/h2-10,19H,11-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)

> <INCHI_KEY>
WFXURHIXPXVPGM-UHFFFAOYSA-N

> <FORMULA>
C23H25NO6

> <MOLECULAR_WEIGHT>
411.454

> <EXACT_MASS>
411.168187529

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
31.128674397934123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dihydroxybutanedioic acid; 2-methyl-9-phenyl-1H,2H,3H,4H,9H-indeno[2,1-c]pyridine

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.6197311406666666

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.61775690179875

> <JCHEM_PKA_STRONGEST_BASIC>
9.000432182165833

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
85.03330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.77e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(.+-.)-tartaric acid; phenindamine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002846

> <NAME>
Phenindamine tartrate

> <DRUG_DRUGBANK_ID>
DB01619

> <DRUG_NAME>
Phenindamine

> <CAS_NUMBER>
569-59-5

> <UNII>
28725X3PV8

$$$$