GMG
  Mrv0541 02241213412D          

 29 33  0  0  0  0            999 V2000
    3.6582    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7301   -0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3711   -1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293   -0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4751    0.0146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981    1.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4330   -2.1678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5148    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6286    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727   -0.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3727    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6582   -0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161   -0.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2293    1.2257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8003    2.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1780   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6682    0.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9438    0.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    0.9707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -2.3393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4132    2.3056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0859    2.4632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4949   -3.1239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7920   -1.7262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  2 21  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  2  0  0  0  0
  4  6  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  2  0  0  0  0
  7 26  1  0  0  0  0
  8 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  2  0  0  0  0
 12 24  1  0  0  0  0
 12 13  1  0  0  0  0
 13 27  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 15  1  2  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 19 12  2  0  0  0  0
 20 27  1  0  0  0  0
 21  3  2  0  0  0  0
 22 17  2  0  0  0  0
 22 24  1  0  0  0  0
 23  1  1  0  0  0  0
 23 18  2  0  0  0  0
 24  7  2  0  0  0  0
 25  8  1  0  0  0  0
 25 28  1  0  0  0  0
 29 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07837

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CC1=CC=C(C=C1)C1=CNC2=NC=C(C=C12)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H18N2O2/c28-24(29)11-16-5-7-18(8-6-16)23-15-27-25-22(23)13-21(14-26-25)20-10-9-17-3-1-2-4-19(17)12-20/h1-10,12-15H,11H2,(H,26,27)(H,28,29)

> <INCHI_KEY>
SWXKLXXVFMYMDP-UHFFFAOYSA-N

> <FORMULA>
C25H18N2O2

> <MOLECULAR_WEIGHT>
378.4226

> <EXACT_MASS>
378.13682783

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9940341240386896

> <JCHEM_AVERAGE_POLARIZABILITY>
42.19669203943744

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[5-(naphthalen-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl}acetic acid

> <ALOGPS_LOGP>
5.39

> <JCHEM_LOGP>
5.039175878559483

> <ALOGPS_LOGS>
-6.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.16204235705189

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.781109848663409

> <JCHEM_PKA_STRONGEST_BASIC>
2.9522030420619374

> <JCHEM_POLAR_SURFACE_AREA>
65.97999999999999

> <JCHEM_REFRACTIVITY>
112.97039999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07837

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[4-(5-naphthalen-2-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenyl]acetic acid

$$$$