Mrv1572004051602442D          

 37 35  0  0  0  0            999 V2000
   -1.9188    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477    2.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    3.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    2.8322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9188    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    1.5947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    0.3572    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333    4.4822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2043    1.1822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0622    1.1822    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4899    2.4197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3477   -0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9390    1.5947    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2245    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7767   -0.8802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4911    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    1.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661    0.6381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5392    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2536    1.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9681    2.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4911    0.6381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    1.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -3.3552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0820   -4.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090   -4.1802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4945   -3.7677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9070   -3.0532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7800   -2.5302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2570   -4.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234   -3.7677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  2  0  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  5  2  0  0  0  0
  7  6  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  3  0  0  0  0
 14  5  1  0  0  0  0
 14  8  1  0  0  0  0
 15  6  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  2  0  0  0  0
 17  9  2  0  0  0  0
 18 10  1  0  0  0  0
 19 10  2  0  0  0  0
 20 11  1  0  0  0  0
 21 11  2  0  0  0  0
 25 22  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 24  1  0  0  0  0
 33 30  1  0  0  0  0
 33 31  1  0  0  0  0
 33 32  1  0  0  0  0
 34 33  1  0  0  0  0
 35 30  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001178

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(CO)(CO)CO.NC(CO)(CO)CO.OC(=O)C(=O)NC1=CC(=CC(NC(=O)C(O)=O)=C1Cl)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C11H6ClN3O6.2C4H11NO3/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21;2*5-4(1-6,2-7)3-8/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21);2*6-8H,1-3,5H2

> <INCHI_KEY>
JJOFNSLZHKIJEV-UHFFFAOYSA-N

> <FORMULA>
C19H28ClN5O12

> <MOLECULAR_WEIGHT>
553.91

> <EXACT_MASS>
553.1422991

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
26.520009084731345

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis(2-amino-2-(hydroxymethyl)propane-1,3-diol); {[3-(carboxyformamido)-2-chloro-5-cyanophenyl]carbamoyl}formic acid

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.8279957053333333

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.4002325341779152

> <JCHEM_PKA_STRONGEST_ACIDIC>
-6.724896891152512

> <JCHEM_PKA_STRONGEST_BASIC>
0.7335408258836035

> <JCHEM_POLAR_SURFACE_AREA>
156.59

> <JCHEM_REFRACTIVITY>
69.9002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lodoxamide; bis(tris buffer)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001178

> <NAME>
Lodoxamide tromethamine

> <DRUG_DRUGBANK_ID>
DB06794

> <DRUG_NAME>
Lodoxamide

> <CAS_NUMBER>
63610-09-3

> <UNII>
50LV9A548L

$$$$