135564985
  -OEChem-12171922283D

 47 50  0     0  0  0  0  0  0999 V2000
    3.6119   -3.0987    0.8451 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7726    1.3409    2.3323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    4.1544   -0.8047 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0781    2.1268   -0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2410   -1.4847    0.3105 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9838    3.0132   -0.0693 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1088    3.9931   -0.4045 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1316   -2.6938   -1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059   -1.6320   -0.5296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    0.6233    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1766    1.2318   -0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2594    1.9316   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3235   -0.5002    0.0208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335   -0.6907    0.8729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -0.3797   -0.7326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1398    0.1930    0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0394   -1.8811    0.6306 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121    0.3741    1.3848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2778    1.3978   -0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3743    0.5339   -0.9206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556   -3.0867   -1.7603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7533   -2.3023   -2.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5293   -1.8226    1.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -0.8780    1.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1888    3.4846   -0.5394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7701   -2.2890    1.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5218   -1.6589   -0.3402 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6470   -3.6101   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613   -0.1757   -1.6392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    0.0713    1.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059    2.1802   -1.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2255    0.6639   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2044   -3.3896   -0.8087 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5711   -3.9290   -2.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8105   -2.0400   -2.7989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6920   -3.1374   -3.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2439   -1.4457   -3.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0604   -2.2609   -2.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9023   -2.2511    2.4526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7640   -1.0725    2.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3487   -3.1244    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227    4.9485   -0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1135   -0.7532   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3467   -1.8302   -1.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0402   -2.5183    0.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0776   -3.0853    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3074    0.9852    3.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 46  1  0  0  0  0
  2 18  1  0  0  0  0
  2 47  1  0  0  0  0
  3 25  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  7 25  1  0  0  0  0
  7 42  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 28  1  0  0  0  0
  9 15  1  0  0  0  0
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 11 19  1  0  0  0  0
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 14 23  1  0  0  0  0
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 19 20  2  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
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 21 34  1  0  0  0  0
 21 38  1  0  0  0  0
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 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
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 27 43  1  0  0  0  0
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 27 45  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12047

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=C(O)C=C(O)C(=C1)C1=NNC(=O)N1C1=CC2=C(C=C1)N(C)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)

> <INCHI_KEY>
RVAQIUULWULRNW-UHFFFAOYSA-N

> <FORMULA>
C20H20N4O3

> <MOLECULAR_WEIGHT>
364.3978

> <EXACT_MASS>
364.153540526

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5488372391179367e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
37.82776942597621

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(1-methyl-1H-indol-5-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
4.136267102

> <ALOGPS_LOGS>
-3.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.29593596885595

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.531925013484766

> <JCHEM_PKA_STRONGEST_BASIC>
-4.809886505967436

> <JCHEM_POLAR_SURFACE_AREA>
90.09

> <JCHEM_REFRACTIVITY>
102.6462

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2,4-dihydroxy-5-isopropylphenyl)-4-(1-methylindol-5-yl)-2H-1,2,4-triazol-3-one

> <JCHEM_VEBER_RULE>
0

$$$$