IDA
  Mrv0541 02241213452D          

 20 21  0  0  0  0            999 V2000
   -3.9580   -0.3762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1330   -0.3762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.0906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205    0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8955    0.3383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106   -0.3291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6259    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4106    1.0057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2320    0.7508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9464    1.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -0.4867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0885   -1.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175   -1.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8030   -2.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07958

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=CC2=C(NC(CC(N)=O)=C2)C(CC(O)=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H18N2O3/c1-2-3-9-4-10-6-12(8-13(16)18)17-15(10)11(5-9)7-14(19)20/h4-6,17H,2-3,7-8H2,1H3,(H2,16,18)(H,19,20)

> <INCHI_KEY>
OMLOGGCSARAIGZ-UHFFFAOYSA-N

> <FORMULA>
C15H18N2O3

> <MOLECULAR_WEIGHT>
274.315

> <EXACT_MASS>
274.131742452

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9960020197176882

> <JCHEM_AVERAGE_POLARIZABILITY>
29.82525462972768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(carbamoylmethyl)-5-propyl-1H-indol-7-yl]acetic acid

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.863121617

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.532014337454935

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.603580780331588

> <JCHEM_PKA_STRONGEST_BASIC>
-3.326140614055993

> <JCHEM_POLAR_SURFACE_AREA>
96.18

> <JCHEM_REFRACTIVITY>
75.70259999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07958

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(2-CARBAMOYLMETHYL-5-PROPYL-OCTAHYDRO-INDOL-7-YL)ACETIC ACID

$$$$