Mrv1572004051622032D          

 27 28  0  0  0  0            999 V2000
   -0.0611   -0.2401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0611    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8421   -0.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7243    0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    0.8382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1710   -1.2522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0577    1.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7518   -0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    0.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6677   -1.9307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0075   -1.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    2.4038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9166    1.7818    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.4980   -0.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3364   -2.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1556   -2.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301   -0.7776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6460   -1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5032   -1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -1.4029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -1.8154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6460   -1.4029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   -0.5783    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4384   -2.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2370   -2.4038    0.0000 O   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
  9  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  2  2  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  4  8  1  0  0  0  0
 10  4  1  0  0  0  0
  6  5  1  0  0  0  0
 11  7  2  0  0  0  0
 12  7  1  0  0  0  0
 13  8  2  0  0  0  0
 14  8  1  0  0  0  0
 10  9  1  0  0  0  0
 15 12  2  0  0  0  0
 16 12  1  0  0  0  0
 18 15  1  0  0  0  0
 17 16  2  0  0  0  0
 19 17  1  0  0  0  0
 19 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 21  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  CHG  2  14  -1  25   1
M  END
> <DATABASE_ID>
DBSALT001045

> <DATABASE_NAME>
drugbank

> <SMILES>
[NH3+]C(CO)(CO)CO.[O-]C(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13NO3.C4H11NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13;5-4(1-6,2-7)3-8/h1-7,11H,8-9H2,(H,18,19);6-8H,1-3,5H2

> <INCHI_KEY>
BWHLPLXXIDYSNW-UHFFFAOYSA-N

> <FORMULA>
C19H24N2O6

> <MOLECULAR_WEIGHT>
376.409

> <EXACT_MASS>
376.163436501

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
26.42084801037099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydroxy-2-(hydroxymethyl)propan-2-aminium 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

> <ALOGPS_LOGP>
-0.92

> <JCHEM_LOGP>
2.283362963666667

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.835179403731399

> <JCHEM_PKA_STRONGEST_BASIC>
-7.792088517190788

> <JCHEM_POLAR_SURFACE_AREA>
62.129999999999995

> <JCHEM_REFRACTIVITY>
81.03160000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
htris 5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001045

> <NAME>
Ketorolac tromethamine

> <DRUG_DRUGBANK_ID>
DB00465

> <DRUG_NAME>
Ketorolac

> <CAS_NUMBER>
74103-07-4

> <UNII>
4EVE5946BQ

$$$$