Mrv2304 09062318012D          

 36 41  0  0  0  0            999 V2000
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    3.7877   -0.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4818   -1.2006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2776   -0.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6486   -0.2464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4723   -0.1992    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9249   -0.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7486   -0.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2012   -1.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8302   -2.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0066   -2.3156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5539   -1.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7303   -1.6730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2142   -2.3166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -3.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2295   -3.3221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4468   -4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8663   -4.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0684   -4.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8510   -3.6986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4426   -2.0247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7093   -2.4027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6701   -3.2268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0152   -1.9568    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820   -2.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0545   -1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3604   -0.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2829   -2.9581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9119   -3.6950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1066   -2.9110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1960    0.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719    0.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1545    1.2784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8443    1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8835    2.5552    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4879    1.2150    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
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  4 13  1  0  0  0  0
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  3 21  1  0  0  0  0
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 22 23  2  0  0  0  0
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  2 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 28 30  2  0  0  0  0
  5 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
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 31 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18004

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB18004

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
VPO-227

> <SYNONYMS>
(+-)-9-(5-bromofuran-2-yl)-12,14-dimethyl-13,15-dioxo-17-phenyl-8-oxa-1,12,14-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-2(7),3,5,10,16-pentaene-4-carboxylic acid

$$$$