Mrv1652306231701012D          

 32 33  0  0  0  0            999 V2000
   -3.7794   -0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2479    4.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -4.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4223   -1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0098   -2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9380    3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6830    2.6255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7630    3.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -1.2197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3505    1.3156    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3505    2.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360    0.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -1.9341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2194   -0.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -3.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360    0.9031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -3.3631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0526   -1.9341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6360   -1.9136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0444   -0.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1848   -4.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179    2.6255    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7794   -0.4235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    1.7281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
  9  6  1  0  0  0  0
 11 10  1  0  0  0  0
 13  2  1  0  0  0  0
 13 10  2  0  0  0  0
 14  8  1  0  0  0  0
 14 12  1  0  0  0  0
 15  9  2  0  0  0  0
 16 12  1  0  0  0  0
 17  7  1  0  0  0  0
 18 11  2  0  0  0  0
 18 17  1  0  0  0  0
 19 16  2  0  0  0  0
 20 14  2  0  0  0  0
 20 15  1  0  0  0  0
 21 16  1  0  0  0  0
 22 19  1  0  0  0  0
 22 21  1  0  0  0  0
 23 15  1  0  0  0  0
 17 24  1  1  0  0  0
 24 19  1  0  0  0  0
 25  3  1  0  0  0  0
 25  4  1  0  0  0  0
 25 23  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  2  0  0  0  0
 29 23  2  0  0  0  0
 30 13  1  0  0  0  0
 30 18  1  0  0  0  0
 17 32  1  1  0  0  0
M  END
> <DATABASE_ID>
DBSALT002508

> <DATABASE_NAME>
drugbank

> <SMILES>
O.[H][C@](CCC)(NC1=C(CC2=C(O)C(=CC=C2)C(=O)N(C)C)C(=O)C1=O)C1=CC=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C23H26N2O5.H2O/c1-5-7-17(18-11-10-13(2)30-18)24-19-16(21(27)22(19)28)12-14-8-6-9-15(20(14)26)23(29)25(3)4;/h6,8-11,17,24,26H,5,7,12H2,1-4H3;1H2/t17-;/m1./s1

> <INCHI_KEY>
OVPWPDFETBKAQQ-UNTBIKODSA-N

> <FORMULA>
C23H28N2O6

> <MOLECULAR_WEIGHT>
428.485

> <EXACT_MASS>
428.19473663

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
43.691964152930765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <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)methyl]benzamide hydrate

> <ALOGPS_LOGP>
3.43

> <JCHEM_LOGP>
4.0643157746666665

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.332630219987454

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9819013003560215

> <JCHEM_PKA_STRONGEST_BASIC>
-1.399237256436881

> <JCHEM_POLAR_SURFACE_AREA>
99.85000000000001

> <JCHEM_REFRACTIVITY>
114.86269999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-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)methyl]benzamide hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002508

> <NAME>
Navarixin monohydrate

> <DRUG_DRUGBANK_ID>
DB11711

> <DRUG_NAME>
Navarixin

> <CAS_NUMBER>
862464-58-2

> <UNII>
7V3BY6G538

$$$$