8617
  -OEChem-10051720013D

 28 29  0     0  0  0  0  0  0999 V2000
   -5.5155    0.6399    0.2488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1518    0.4321   -1.5543 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2282   -1.9183   -0.4628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271   -0.6629    1.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4994   -0.9029    0.4896 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5284    0.0603    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971   -0.2618    0.0563 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6017   -0.6026   -0.3056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9595   -2.1095    0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2756   -0.0220    0.6731 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4369    0.5691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7953    0.0447   -0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8381    2.0975    0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8930    1.4101   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3264    0.3586   -0.3461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    0.1198    1.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -1.5678    1.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5732    0.6451   -0.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9738   -1.0452   -0.7093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4993   -3.0870   -0.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6140   -0.9321    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2075    0.7882    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075   -2.6383   -0.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    1.9883    1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6171   -0.4896   -1.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9375    3.1592    0.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8067    1.9429   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1994    0.8974   -0.4056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 28  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02740

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCCC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO2/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11/h1-2,5-6,8,13H,3-4,7H2,(H,14,15)

> <INCHI_KEY>
JTEDVYBZBROSJT-UHFFFAOYSA-N

> <FORMULA>
C12H13NO2

> <MOLECULAR_WEIGHT>
203.2371

> <EXACT_MASS>
203.094628665

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9927781256047205

> <JCHEM_AVERAGE_POLARIZABILITY>
22.02662640087978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(1H-indol-3-yl)butanoic acid

> <ALOGPS_LOGP>
2.38

> <JCHEM_LOGP>
2.5988934283333327

> <ALOGPS_LOGS>
-2.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.171275210037287

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.861797772063651

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
57.6541

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$