Mrv1909 12141922072D          

 24 24  0  0  0  0            999 V2000
    2.4736    0.3659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8925   -0.3631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6383    0.4776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8479    1.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7641   -0.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -1.0866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5266    1.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2557    1.6620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1860   -1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9429   -1.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8142    1.7431    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7809   -1.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768    1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6047    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3338    1.3520    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.0379    1.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3226    0.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7501    1.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6439    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4764    1.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6354   -0.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1860    1.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -1.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3059   -1.7487    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
  7  8  1  0  0  0  0
 10 12  2  0  0  0  0
M  CHG  2  15   1  24  -1
M  END
> <DATABASE_ID>
DBSALT002903

> <DATABASE_NAME>
drugbank

> <SMILES>
[Cl-].CCCC[NH+](CCCC)CCNC1=NC(=NO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N4O.ClH/c1-3-5-13-22(14-6-4-2)15-12-19-18-20-17(21-23-18)16-10-8-7-9-11-16;/h7-11H,3-6,12-15H2,1-2H3,(H,19,20,21);1H

> <INCHI_KEY>
ZCEDBAQIHPGWNW-UHFFFAOYSA-N

> <FORMULA>
C18H29ClN4O

> <MOLECULAR_WEIGHT>
352.91

> <EXACT_MASS>
352.2029893

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9448203705832054

> <JCHEM_AVERAGE_POLARIZABILITY>
38.90006339922523

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dibutyl({2-[(3-phenyl-1,2,4-oxadiazol-5-yl)amino]ethyl})azanium chloride

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
4.920738940666667

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.537588331745624

> <JCHEM_PKA_STRONGEST_BASIC>
8.24049958853892

> <JCHEM_POLAR_SURFACE_AREA>
55.39

> <JCHEM_REFRACTIVITY>
118.53549999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002903

> <NAME>
Butalamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB13681

> <DRUG_NAME>
Butalamine

> <CAS_NUMBER>
56974-46-0

> <UNII>
Q7URG335CL

$$$$