Mrv1909 07292217262D          

 30 32  0  0  1  0            999 V2000
    1.7530   -5.1133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -4.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -3.8758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -3.4633    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1819   -2.6383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8494   -2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5944   -1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7694   -1.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145   -2.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2845   -0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -3.8758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -4.7008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -5.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -5.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8964   -6.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -5.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4880   -5.2842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -5.2842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -5.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423   -5.9987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9547   -6.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5423   -7.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -7.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -6.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -6.7131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -8.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173   -8.8565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4798   -8.1420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -8.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0673   -7.4276    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  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
  5  9  1  0  0  0  0
  8 10  1  0  0  0  0
  4 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11711

> <DATABASE_NAME>
drugbank

> <SMILES>
CCC[C@@H](NC1=C(NC2=CC=CC(C(=O)N(C)C)=C2O)C(=O)C1=O)C1=CC=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25N3O5/c1-5-7-14(16-11-10-12(2)30-16)23-17-18(21(28)20(17)27)24-15-9-6-8-13(19(15)26)22(29)25(3)4/h6,8-11,14,23-24,26H,5,7H2,1-4H3/t14-/m1/s1

> <INCHI_KEY>
FIABAPOOXILNJX-CQSZACIVSA-N

> <FORMULA>
C22H25N3O5

> <MOLECULAR_WEIGHT>
411.458

> <EXACT_MASS>
411.179420917

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02874545535682483

> <JCHEM_AVERAGE_POLARIZABILITY>
44.92403677347531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxy-N,N-dimethyl-3-[(2-{[(1R)-1-(5-methylfuran-2-yl)butyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]benzamide

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
3.0060368639999995

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.785599724491806

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.058232235462805

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5288907364356568

> <JCHEM_POLAR_SURFACE_AREA>
111.88000000000001

> <JCHEM_REFRACTIVITY>
115.76749999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-N,N-dimethyl-3-[(2-{[(1R)-1-(5-methylfuran-2-yl)butyl]amino}-3,4-dioxocyclobut-1-en-1-yl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11711

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Navarixin

> <SYNONYMS>
Navarixin; Navarixin anhydrous

> <SALTS>
Navarixin monohydrate

$$$$