Mrv1909 01132020332D          

 25 26  0  0  0  0            999 V2000
   -1.5261   -2.0495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -1.3860    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3786   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8921    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1427    0.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    1.3049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    0.8184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0663    0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4128   -0.6339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2312   -0.5455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177   -1.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -1.1280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0227   -1.7989    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020   -2.4624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6863   -1.3123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3518   -2.2782    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1971   -0.5455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5287    0.2064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3545    0.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6863    1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2070    1.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5462    2.4624    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    1.6292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9020    2.3002    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0422    0.8773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  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  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11717

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)NCCNC1=NON=C1\C(NC1=CC=C(F)C(Br)=C1)=N\O

> <INCHI_IDENTIFIER>
InChI=1S/C11H13BrFN7O4S/c12-7-5-6(1-2-8(7)13)17-11(18-21)9-10(20-24-19-9)15-3-4-16-25(14,22)23/h1-2,5,16,21H,3-4H2,(H,15,20)(H,17,18)(H2,14,22,23)

> <INCHI_KEY>
FBKMWOJEPMPVTQ-UHFFFAOYSA-N

> <FORMULA>
C11H13BrFN7O4S

> <MOLECULAR_WEIGHT>
438.23

> <EXACT_MASS>
436.991714

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9614769462453523

> <JCHEM_AVERAGE_POLARIZABILITY>
35.247622152043405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z)-N-(3-bromo-4-fluorophenyl)-N'-hydroxy-4-{[2-(sulfamoylamino)ethyl]amino}-1,2,5-oxadiazole-3-carboximidamide

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
0.08884343633333355

> <ALOGPS_LOGS>
-3.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.416630441379091

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.603274170397909

> <JCHEM_PKA_STRONGEST_BASIC>
-1.405816438252177

> <JCHEM_POLAR_SURFACE_AREA>
167.76

> <JCHEM_REFRACTIVITY>
93.5276

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
incyclinide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11717

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Epacadostat

> <SYNONYMS>
Epacadostat; Epacadostatum

$$$$