ET0
  Mrv0541 02241213362D          

 16 17  0  0  0  0            999 V2000
   -0.5018   -1.5713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8186    1.5043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -0.0789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567    0.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -1.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6256    1.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2666    2.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5637    0.7197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5018   -0.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9867   -0.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2828   -0.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7118   -1.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -0.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263    0.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2  1  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  2  0  0  0  0
  3  9  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  6  2  2  0  0  0  0
  7  4  1  0  0  0  0
 10  3  1  0  0  0  0
 11  5  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  1  0  0  0  0
 14  6  1  0  0  0  0
 14  7  2  0  0  0  0
 15  7  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07723

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07723

> <DRUG_GROUPS>
experimental

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

$$$$