Mrv1902 03261917462D          

 37 40  0  0  0  0            999 V2000
   -3.3119    3.2785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0569    2.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7598    3.8916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2500    2.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9529    3.7201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1209    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4180    1.3119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    2.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9331    0.6445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1485    0.8994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6360    1.9793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8910    2.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5939   -2.9355    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4008   -3.1070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3389   -2.1509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9529   -2.4939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7598   -2.6655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1881   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8910   -1.5378    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1485    1.7244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    3.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0418   -3.5486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6558   -3.8916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -1.9793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3119   -2.0524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0148   -3.4501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9950   -0.3116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6979   -1.7093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6360   -0.7532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3498    0.0611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8488   -3.7201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2078   -3.2785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0840   -1.3662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1459   -2.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4430   -0.9247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 10  4  2  0  0  0  0
 10  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  6  2  0  0  0  0
 12 11  1  0  0  0  0
 13  7  2  0  0  0  0
 14 10  1  0  0  0  0
 14 13  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 11  1  0  0  0  0
 17 21  1  0  0  0  0
 22  9  1  0  0  0  0
 22 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 14  2  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 27 19  2  0  0  0  0
 28 19  1  0  0  0  0
 29 20  2  0  0  0  0
 18 30  1  0  0  0  0
 21 30  1  0  0  0  0
 31 20  1  0  0  0  0
 21 31  1  0  0  0  0
 32 11  1  0  0  0  0
 15 33  1  6  0  0  0
 16 34  1  1  0  0  0
 17 35  1  1  0  0  0
 18 36  1  6  0  0  0
 21 37  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET02315

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C1(CCN2C(=CC=C12)C(=O)C1=CC=CC=C1)C(=O)O[C@@]1([H])O[C@@]([H])(C(O)=O)[C@]([H])(O)[C@@]([H])(O)[C@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21NO9/c23-14(10-4-2-1-3-5-10)13-7-6-12-11(8-9-22(12)13)20(29)31-21-17(26)15(24)16(25)18(30-21)19(27)28/h1-7,11,15-18,21,24-26H,8-9H2,(H,27,28)/t11?,15-,16-,17+,18-,21-/m1/s1

> <INCHI_KEY>
OAKSFFKSMVSYJD-JRVQSNPHSA-N

> <FORMULA>
C21H21NO9

> <MOLECULAR_WEIGHT>
431.397

> <EXACT_MASS>
431.12163126

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.52283996310007

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-6-(5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carbonyloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.33556940833333304

> <ALOGPS_LOGS>
-2.38

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.212674400833023

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2477642705412846

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6868988040959887

> <JCHEM_POLAR_SURFACE_AREA>
155.52

> <JCHEM_REFRACTIVITY>
102.49309999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.81e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02315

> <NAME>
rac Ketorolac Glucuronide

$$$$