3744
  -OEChem-02132012563D

 25 26  0     0  0  0  0  0  0999 V2000
   -4.5293    0.5921   -1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690    0.4409    1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -2.0073   -0.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -0.7824    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    0.0893    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -0.3922    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.7043   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.0644    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -0.0688   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    1.4816    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -0.1731   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    2.0271    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    1.2106   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    0.3510   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -1.1985    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    0.4738    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -3.0126    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    0.7480   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071   -0.9521   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -2.8054   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    2.1328    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -0.8079   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    3.1004    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    1.6555   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301    0.8511   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02758

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCC1=CNC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C11H11NO2/c13-11(14)6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2,(H,13,14)

> <INCHI_KEY>
GOLXRNDWAUTYKT-UHFFFAOYSA-N

> <FORMULA>
C11H11NO2

> <MOLECULAR_WEIGHT>
189.2105

> <EXACT_MASS>
189.078978601

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9936877802935817

> <JCHEM_AVERAGE_POLARIZABILITY>
20.00041471857803

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
2.154324763333333

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.175193522886932

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.8029322038078455

> <JCHEM_POLAR_SURFACE_AREA>
53.089999999999996

> <JCHEM_REFRACTIVITY>
53.05310000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-3-phenyllactic acid

> <JCHEM_VEBER_RULE>
0

$$$$