76151
  -OEChem-06132013043D

 29 30  0     0  0  0  0  0  0999 V2000
    3.5441    1.3255    0.0253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3674    2.6020    0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3205    1.3571   -1.4905 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4905   -2.3838   -0.1135 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -0.3368    0.4549 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2694   -0.3129    0.2195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6475   -1.6094   -0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -1.6235    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9716    0.8124    0.8570 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2572    0.6905    0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9693   -1.9540   -0.4401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9196   -2.2170    0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5834    0.3604   -0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9317   -0.9422   -0.3788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5514    1.5936   -0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1242    2.6382    0.3914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180   -3.3709   -0.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869    1.5115    1.4658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8107    0.4651    1.4717 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9315    1.6856    0.5516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414   -2.9678   -0.7139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -2.2773    1.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6502   -1.6081   -0.2022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9524   -3.2274   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -1.1831   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0143    3.2759    0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7247    2.6643    1.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    3.0571   -0.3407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366    3.1011   -0.6661 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  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 13  2  0  0  0  0
 10 20  1  0  0  0  0
 11 14  2  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  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>
DBMET00158

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=C(NC(C)=C2CC(O)=O)C=C1

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

> <INCHI_KEY>
TXWGINUZLBAKDF-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>
-0.9975937350873912

> <JCHEM_AVERAGE_POLARIZABILITY>
23.057714987884104

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(5-methoxy-2-methyl-1H-indol-3-yl)acetic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.7516461556666658

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.710599039380693

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.382389760819115

> <JCHEM_PKA_STRONGEST_BASIC>
-4.830633599929029

> <JCHEM_POLAR_SURFACE_AREA>
62.32000000000001

> <JCHEM_REFRACTIVITY>
60.065

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6R)-6-[5-(4'-{[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl}-[1,1'-biphenyl]-2-yl)-1,2,3,4-tetrazol-2-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$