53387352
  -OEChem-09062314013D

 54 59  0     1  0  0  0  0  0999 V2000
   -5.1667   -4.4449    1.6716 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4141   -2.5346   -1.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2701   -2.9609    0.0769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3740    4.0435    0.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7558    2.8497   -0.6336 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6537   -2.7497   -0.1286 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3233   -0.6247    0.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438   -0.0685   -0.4282 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320    1.1831   -0.7360 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5738    3.4522   -0.0754 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879   -0.3322   -0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    0.8633   -0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4998   -1.7415   -1.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8507    1.8371   -0.1485 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3860    1.2449   -0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2333   -1.0585   -0.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8486   -2.2788   -1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1965    3.2046    0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6126    1.9340    0.2934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0098   -2.4618    0.1704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5741    2.5113   -0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5565   -0.8418   -0.1491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1077    0.1941   -1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7956   -3.2882   -1.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4949   -1.8622   -0.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4663   -2.7492    1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0025    2.0270    1.6294 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4025    2.5038   -0.7049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1164   -3.0819   -0.8758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0302    4.8166    0.1760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4563   -3.4713    2.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344   -3.5736    1.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1824    2.6899    1.9672 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825    3.1667   -0.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9724    3.2598    0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8744   -1.6576    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2538   -1.7320   -1.8112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231    0.0484    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1866   -0.5914   -0.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7999   -0.2125   -2.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1006    0.6341   -1.3042 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5116   -4.2377   -1.7193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4826   -2.4756    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3978    1.5875    2.4191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1126    2.4397   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8179   -3.8977   -1.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8100    4.7891    0.9439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2274    5.4809    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4712    5.2119   -0.7448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839   -3.8640    3.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4864    2.7619    3.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1978    3.6099   -1.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    3.7755    1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5813   -2.6022    0.1546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 20  1  0  0  0  0
  3 32  1  0  0  0  0
  4 18  2  0  0  0  0
  5 21  2  0  0  0  0
  6 36  1  0  0  0  0
  6 54  1  0  0  0  0
  7 36  2  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 30  1  0  0  0  0
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 17 24  1  0  0  0  0
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 23 39  1  0  0  0  0
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 26 43  1  0  0  0  0
 27 33  1  0  0  0  0
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 31 32  2  0  0  0  0
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 35 53  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18004

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C2=C3C(OC4=CC=C(C=C4N3C(=C2C(=O)N(C)C1=O)C1=CC=CC=C1)C(O)=O)C1=CC=C(Br)O1

> <INCHI_IDENTIFIER>
InChI=1S/C26H18BrN3O6/c1-28-21-19(24(31)29(2)26(28)34)20(13-6-4-3-5-7-13)30-15-12-14(25(32)33)8-9-16(15)36-23(22(21)30)17-10-11-18(27)35-17/h3-12,23H,1-2H3,(H,32,33)

> <INCHI_KEY>
GNHIGSRGYXEQEP-UHFFFAOYSA-N

> <FORMULA>
C26H18BrN3O6

> <MOLECULAR_WEIGHT>
548.349

> <EXACT_MASS>
547.037898

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.007407078660535839

> <JCHEM_AVERAGE_POLARIZABILITY>
51.76862589777969

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,10,16-pentaene-4-carboxylic acid

> <JCHEM_LOGP>
3.848169841666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.702453149540007

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.229570327249092

> <JCHEM_PKA_STRONGEST_BASIC>
-2.1184406693773283

> <JCHEM_POLAR_SURFACE_AREA>
105.22000000000001

> <JCHEM_REFRACTIVITY>
142.7848

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-2,4,6,10,16-pentaene-4-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$