821
  Mrv0541 02231215022D          

 19 21  0  0  1  0            999 V2000
    1.5842   -1.3784    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9413   -0.2544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9253   -1.1762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8588    0.8874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2548   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -0.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8607   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2180    0.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6348    0.1646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3039    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9203   -0.9531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4137    0.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8767    0.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1119   -0.7878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1672   -0.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8570   -0.0031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 14 17  2  0  0  0  0
 15 19  2  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00821

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C(O)=O)C1=CC2=C(C=C1)C1=C(N2)C=CC(Cl)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19)

> <INCHI_KEY>
PUXBGTOOZJQSKH-UHFFFAOYSA-N

> <FORMULA>
C15H12ClNO2

> <MOLECULAR_WEIGHT>
273.714

> <EXACT_MASS>
273.05565634

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974018441190375

> <JCHEM_AVERAGE_POLARIZABILITY>
28.55825235169297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(6-chloro-9H-carbazol-2-yl)propanoic acid

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
3.8756649333333324

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.804257980514068

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.415797667111492

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
74.15910000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00821

> <SECONDARY_ACCESSION_NUMBERS>
APRD00849

> <DRUG_GROUPS>
approved; vet_approved; withdrawn

> <GENERIC_NAME>
Carprofen

> <SYNONYMS>
(+/-)-2-(3-chloro-9H-carbazol-7-yl)propanoic acid; (±)-6-chloro-α-methylcarbazole-2-acetic acid; 2-(6-Chloro-9H-carbazol-2-yl)-propionic acid; 6-chloro-α-methyl-9H-carbazole-2-acetic acid; Carprofen; Carprofène; Carprofeno; Carprofenum

> <INTERNATIONAL_BRANDS>
lmadyl; lmafen; Rimadyt

$$$$