Mrv1572004221604492D          

 27 26  0  0  0  0            999 V2000
   -1.1738   -0.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    2.3866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1738    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    1.9741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -1.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593   -0.5009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552    0.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -1.7384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4593    1.1491    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2552   -0.0884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9696    1.1491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.3235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6968   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    1.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5218   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843   -0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2843    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7132    1.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9343   -1.5179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -1.3265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8554   -0.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8718    0.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  3  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  4  1  0  0  0  0
 12  5  1  0  0  0  0
 12 10  1  0  0  0  0
 13  8  1  0  0  0  0
 13  9  1  0  0  0  0
 13 10  1  0  0  0  0
 14 10  2  0  0  0  0
 17 15  1  0  0  0  0
 18 16  1  0  0  0  0
 20 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 17  2  0  0  0  0
 22 17  1  0  0  0  0
 23 18  2  0  0  0  0
 24 18  1  0  0  0  0
 25 19  2  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000975

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC(O)(CC(O)=O)C(O)=O.CCN(CC)C(=O)N1CCN(C)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C10H21N3O.C6H8O7/c1-4-12(5-2)10(14)13-8-6-11(3)7-9-13;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-9H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)

> <INCHI_KEY>
PGNKBEARDDELNB-UHFFFAOYSA-N

> <FORMULA>
C16H29N3O8

> <MOLECULAR_WEIGHT>
391.421

> <EXACT_MASS>
391.195464906

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
23.091768576044835

> <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,N-diethyl-4-methylpiperazine-1-carboxamide

> <ALOGPS_LOGP>
-1.33

> <JCHEM_LOGP>
0.0916058893333325

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
6.8978792357896985

> <JCHEM_POLAR_SURFACE_AREA>
26.79

> <JCHEM_REFRACTIVITY>
58.276700000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
citric acid; diethylcarbamazine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT000975

> <NAME>
Diethylcarbamazine citrate

> <DRUG_DRUGBANK_ID>
DB00711

> <DRUG_NAME>
Diethylcarbamazine

> <CAS_NUMBER>
1642-54-2

> <UNII>
OS1Z389K8S

$$$$