Mrv1572004221605032D          

 32 32  0  0  0  0            999 V2000
    3.0835   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323    0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033    0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    1.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6546   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888   -0.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2033   -0.5211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256    0.3039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4888    0.7164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3690   -0.9336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -0.5211    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8107   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1126    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6357   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8271    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0482   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0482   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6837   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9692   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9857    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
 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 14  1  0  0  0  0
 19 16  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>
DBSALT001316

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CN(C)CCN(CC1=CC=CC=C1)C1=CC=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21N3.C6H8O7/c1-18(2)12-13-19(16-10-6-7-11-17-16)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>
GGRBYIUPUOYRLQ-UHFFFAOYSA-N

> <FORMULA>
C22H29N3O7

> <MOLECULAR_WEIGHT>
447.488

> <EXACT_MASS>
447.200550286

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
30.111167726351987

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxypropane-1,2,3-tricarboxylic acid; N-benzyl-N-[2-(dimethylamino)ethyl]pyridin-2-amine

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.2011924173333335

> <ALOGPS_LOGS>
-1.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.763974495872407

> <JCHEM_POLAR_SURFACE_AREA>
19.370000000000005

> <JCHEM_REFRACTIVITY>
81.27490000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.84e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; tripelennamine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001316

> <NAME>
Tripelennamine citrate

> <DRUG_DRUGBANK_ID>
DB00792

> <DRUG_NAME>
Tripelennamine

> <CAS_NUMBER>
6138-56-3

> <UNII>
30OC46A3J9

$$$$