446640
  -OEChem-10051721123D

 29 30  0     0  0  0  0  0  0999 V2000
   -1.4185    1.3558    1.0543 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9541   -1.6969   -0.0105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0272   -1.3532    0.8449 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8796    1.6025    0.6812 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    0.7592   -0.8377 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0041    1.1935   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -0.0233   -0.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9071    0.2609    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3023    1.3820   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336    2.1746    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5103   -1.3433   -0.7691 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703   -0.7127    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4868    1.1685   -0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4650   -2.3277   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6261   -2.0149    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8855    0.5025   -0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0307   -0.9277    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3850    0.7041   -1.9542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3852    2.4012   -1.4939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5415    3.2280    0.3477 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016    2.0933    1.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6099   -1.6046   -1.3177 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7745   -0.4703    1.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2970   -3.3476   -0.8243 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -2.7952    0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5842    0.6225   -1.8433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6785    0.7237   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9747    1.1549    0.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -2.6217    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 29  1  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 14 15  2  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07952

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CNC(=O)CC1=CNC2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N2O3/c15-11(14-7-12(16)17)5-8-6-13-10-4-2-1-3-9(8)10/h1-4,6,13H,5,7H2,(H,14,15)(H,16,17)

> <INCHI_KEY>
YDXXLJMIHMIOIF-UHFFFAOYSA-N

> <FORMULA>
C12H12N2O3

> <MOLECULAR_WEIGHT>
232.2353

> <EXACT_MASS>
232.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9989165556267972

> <JCHEM_AVERAGE_POLARIZABILITY>
23.060614335215234

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[2-(1H-indol-3-yl)acetamido]acetic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
0.6044728586666668

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.584117398639078

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.035278644955276

> <JCHEM_PKA_STRONGEST_BASIC>
-2.983500388189404

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
61.2556

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$