Mrv1652310211600542D          

 30 34  0  0  0  0            999 V2000
    5.6586   -3.4376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9136   -2.6530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3615   -2.0399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5546   -2.2114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2996   -2.9960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8517   -3.6091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927   -3.1676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9406   -2.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1956   -1.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2575   -0.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0645   -0.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.2006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4084    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6014    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3464    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5214    0.2410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9694   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1624   -0.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925    0.5840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4595    1.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    1.5105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    2.3355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    2.7480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6484    3.5730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3629    2.3355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3896   -0.8137    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985   -0.3721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 16 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 20 29  1  0  0  0  0
 17 30  1  0  0  0  0
 13 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12562

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CN1C2=C(CN(CC2)C(=O)C2=CC=CC3=CC=CC=C23)C2=CC(F)=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C24H19FN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)

> <INCHI_KEY>
IHAXLPDVOWLUOS-UHFFFAOYSA-N

> <FORMULA>
C24H19FN2O3

> <MOLECULAR_WEIGHT>
402.425

> <EXACT_MASS>
402.137970643

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
42.33017089917256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[8-fluoro-2-(naphthalene-1-carbonyl)-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-5-yl]acetic acid

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
3.659499583000001

> <ALOGPS_LOGS>
-5.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.928984430136127

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3390514995432081

> <JCHEM_POLAR_SURFACE_AREA>
62.540000000000006

> <JCHEM_REFRACTIVITY>
111.57429999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[8-fluoro-2-(naphthalene-1-carbonyl)-1H,3H,4H-pyrido[4,3-b]indol-5-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12562

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Setipiprant

> <SYNONYMS>
Setipiprant

$$$$