447739
  -OEChem-10051721123D

 38 39  0     0  0  0  0  0  0999 V2000
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    4.0170   -1.7410   -1.5655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5683    0.2387    0.7799 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0865    0.1557   -0.8313 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    0.0674    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -1.2989    0.5229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8295    1.0079    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -0.8218    0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3570   -1.7511    0.4052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037   -0.9689    0.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8128   -1.2935    0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1398    0.5360    0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2425   -1.9403    0.5099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    2.4687    0.9363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2932   -1.3115   -1.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6737   -1.0695    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7191   -1.8251   -1.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4195    3.2208   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2700   -0.9403   -0.6677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615   -2.8097    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9051   -2.2978    0.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4726   -0.6540    0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9681    1.2414    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0328    1.1280    0.9026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306   -2.9993    0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9805   -2.0430    1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0899   -0.3086    1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8005   -2.8483   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07958

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OMLOGGCSARAIGZ-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$