Mrv1572004221605572D          

 32 32  0  0  0  0            999 V2000
    3.7980   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    2.2796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -1.8454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    1.8671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -1.4329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    0.6296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    1.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -0.1954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0835   -0.6079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3501   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5416    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7626   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7001    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 13 12  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 11  2  0  0  0  0
 17 16  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  1  0  0  0  0
 22 20  1  0  0  0  0
 23 21  1  0  0  0  0
 25 20  1  0  0  0  0
 25 21  1  0  0  0  0
 25 24  1  0  0  0  0
 26 22  2  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  2  0  0  0  0
 31 24  1  0  0  0  0
 32 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001531

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCOC1=CC=CC=C1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C17H21NO.C6H8O7/c1-18(2)12-13-19-17-11-7-6-10-16(17)14-15-8-4-3-5-9-15;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-11H,12-14H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
ZZYHCCDMBJTROG-UHFFFAOYSA-N

> <FORMULA>
C23H29NO8

> <MOLECULAR_WEIGHT>
447.484

> <EXACT_MASS>
447.189316898

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
29.98657142462516

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; [2-(2-benzylphenoxy)ethyl]dimethylamine

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
3.9260130996666667

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.777292809551982

> <JCHEM_POLAR_SURFACE_AREA>
12.47

> <JCHEM_REFRACTIVITY>
80.2775

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; phenyltoloxamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001531

> <NAME>
Phenyltoloxamine citrate

> <DRUG_DRUGBANK_ID>
DB11160

> <DRUG_NAME>
Phenyltoloxamine

> <CAS_NUMBER>
1176-08-5

> <UNII>
8UE48MJH8M

$$$$