155815
  -OEChem-10051722373D

 48 50  0     0  0  0  0  0  0999 V2000
   -3.0857   -0.9302   -0.3554 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7046    1.7918   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3460    4.1566    0.2241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6670   -1.4603    2.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5658   -0.0239    0.3086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4314   -0.0430   -1.0525 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    2.7307    1.9347 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8082    1.1264   -0.7082 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -1.0764   -1.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7205   -0.5385   -0.7343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246    0.8522   -0.5048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -0.1771   -1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5469    2.4040   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8390   -1.3939   -0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -2.4324   -1.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6368   -0.4867   -0.1074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5048    1.8327   -0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736   -2.7524   -0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790    3.1771   -1.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -3.2616   -1.3153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -1.4471    0.7805 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8240    0.1920    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1599    3.0489    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9072   -1.7342    1.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5597   -0.0953    1.2821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7003   -1.5037    0.7926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1013   -1.0585    2.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606   -0.8971    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9757   -0.9817   -2.0799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1908    0.7345   -1.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1655    3.0624    0.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5811    2.2306   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -2.8427   -1.6451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5230   -3.4305   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5670    3.4541   -2.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625    4.0960   -1.8111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0293    2.5857   -2.7294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3164   -4.3188   -1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -2.0105    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1912    0.9434   -0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5521   -2.4855    2.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4897    0.4306    1.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0872   -1.2948    1.6764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -2.5822    0.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -1.2826    3.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5447    1.7712    2.2453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    3.4558    2.5895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5586   -1.0824    2.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 26  1  0  0  0  0
  2 17  2  0  0  0  0
  3 23  2  0  0  0  0
  4 28  1  0  0  0  0
  4 48  1  0  0  0  0
  5 28  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 23  1  0  0  0  0
  7 46  1  0  0  0  0
  7 47  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 15 33  1  0  0  0  0
 16 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 24 27  2  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11909

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC1=C(C(=O)C(N)=O)C2=C(OCC(O)=O)C=CC=C2N1CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N2O5/c1-2-14-19(20(26)21(22)27)18-15(9-6-10-16(18)28-12-17(24)25)23(14)11-13-7-4-3-5-8-13/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,24,25)

> <INCHI_KEY>
BHLXTPHDSZUFHR-UHFFFAOYSA-N

> <FORMULA>
C21H20N2O5

> <MOLECULAR_WEIGHT>
380.4

> <EXACT_MASS>
380.137221752

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.032185472341226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[1-benzyl-3-(carbamoylcarbonyl)-2-ethyl-1H-indol-4-yl]oxy}acetic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.7728518026666666

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.943121701457802

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.634934187432697

> <JCHEM_PKA_STRONGEST_BASIC>
-3.711374285195894

> <JCHEM_POLAR_SURFACE_AREA>
111.61999999999999

> <JCHEM_REFRACTIVITY>
102.89519999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.99e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
varespladib

> <JCHEM_VEBER_RULE>
0

$$$$