465
  Mrv0541 02231214422D          

 19 21  0  0  1  0            999 V2000
    6.9550   -1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -2.2999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6232    1.8275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107    0.1748    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914   -0.9016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3729   -0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8914    0.4263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1107   -0.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261    0.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3261   -0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8411   -0.2377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1477   -1.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0711    1.2145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2641    1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7121    0.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0092    2.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2021    2.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501    1.7290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00465

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1CCN2C1=CC=C2C(=O)C1=CC=CC=C1

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

> <INCHI_KEY>
OZWKMVRBQXNZKK-UHFFFAOYSA-N

> <FORMULA>
C15H13NO3

> <MOLECULAR_WEIGHT>
255.2686

> <EXACT_MASS>
255.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9993162735773549

> <JCHEM_AVERAGE_POLARIZABILITY>
26.67060006361647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-benzoyl-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.283362963666667

> <ALOGPS_LOGS>
-2.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-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>
59.3

> <JCHEM_REFRACTIVITY>
70.19450000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.13e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00465

> <SECONDARY_ACCESSION_NUMBERS>
APRD01060

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ketorolac

> <SYNONYMS>
Ketorolac; Kétorolac; Ketorolaco; Ketorolacum; rac-Ketorolac

> <PRODUCTS>
Acular; Acular Ls; Acular PF; Acunistat-30; Acunistat-60; Acunivive 15; Acunivive 30; Acunivive 60; Acunivive 90; Acuvail; Apo-ketorolac; Apo-ketorolac Injectable; Chi-Myst Resolve Topical; Chi-Myst Synergy Topical; Chi-Myst Topical; Dex-Moxi-Ketor; DexMoxiKetor PF; Ixoba M; Jamp Ketorolac; Ketorocaine L Kit; Ketorocaine LM Kit; Ketorolac; Ketorolac Tromethamine; Ketorolac Tromethamine Injection USP; Ketorolac Tromethamine Injection, USP; Ketorolac tromethamine; Ketotolac Tromethamine; Mar-ketorolac; Mint-ketorolac; Mydriatic-4; Novo-ketorolac - Tab 10mg; Nu-ketorolac; Nu-ketorolac Ophthalmic Solution; Omidria; Omidria Intraocular Irrigation; Ratio-ketorolac; ReadySharp Anesthetics plus Ketorolac; ReadySharp Ketorolac; Riva-ketorolac 10 mg; Sprix; Toradol; Toradol Im; Toradol Im 30mg/ml; Toradol Inj 10mg/ml; Toradol Tab 10mg; Toronova II SUIK; Toronova SUIK; Waymade-ketorolac Tromethamine

> <INTERNATIONAL_BRANDS>
Bedoral; Dolten; Dolten SL; Dorixina forte NF; Emodol; Etorac; Ketonic; Ketora; Lixidol; Syndol; Taradyl; Tarasyn

> <SALTS>
Ketorolac tromethamine

$$$$