181137
  -OEChem-10051721083D

 29 30  0     0  0  0  0  0  0999 V2000
    2.9896    2.3556   -0.0359 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963    0.9439   -1.2498 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3410    0.8892    0.9909 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9235   -2.7226   -0.0795 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5501   -1.1271    0.3792 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -0.5153    0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.4394    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6243   -1.5381   -0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914   -2.4843    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6497   -0.0122   -0.5159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1820    0.8148    0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9778   -1.2965   -0.3764 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332    1.0716   -0.0613 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4156    0.0307   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9578    0.6541   -0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0377    3.3754    0.2591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4282   -1.0946    1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6086    0.4440    1.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946   -3.3026    0.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3226   -3.6354   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    0.6904   -1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8800   -0.8944   -1.1248 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4535    1.5845    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6654   -2.1061   -0.5964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4628    0.2464   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5716    4.3312    0.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6264    3.2638    1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    3.4307   -0.5057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5518    1.3636   -1.0168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  9 19  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  2  0  0  0  0
 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07723

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C2NC=C(CCC(O)=O)C2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13NO3/c1-16-9-3-4-11-10(6-9)8(7-13-11)2-5-12(14)15/h3-4,6-7,13H,2,5H2,1H3,(H,14,15)

> <INCHI_KEY>
ZLSZCJIWILJKMR-UHFFFAOYSA-N

> <FORMULA>
C12H13NO3

> <MOLECULAR_WEIGHT>
219.2365

> <EXACT_MASS>
219.089543287

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.99719344281482

> <JCHEM_AVERAGE_POLARIZABILITY>
22.984218986134408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(5-methoxy-1H-indol-3-yl)propanoic acid

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.9966534976666663

> <ALOGPS_LOGS>
-2.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.503979881520085

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.449394530468787

> <JCHEM_PKA_STRONGEST_BASIC>
-4.830597032881507

> <JCHEM_POLAR_SURFACE_AREA>
62.32000000000001

> <JCHEM_REFRACTIVITY>
59.51630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$