Mrv1909 12141922052D          

 23 24  0  0  0  0            999 V2000
   -2.4402    0.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9251   -0.0384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6152    0.6290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    1.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456    0.0478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -0.7921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3603    1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0277    1.8986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305   -0.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0745   -1.4595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5757    1.6686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8950   -1.3733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0373    1.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    1.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.8194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2197    1.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2635    0.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8328    0.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766   -0.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    0.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7051   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2305    0.2252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3182   -1.8986    0.0000 C   0  0  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  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  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  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13681

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCN(CCCC)CCNC1=NC(=NO1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H28N4O/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)

> <INCHI_KEY>
VYWQZAARVNRSTR-UHFFFAOYSA-N

> <FORMULA>
C18H28N4O

> <MOLECULAR_WEIGHT>
316.449

> <EXACT_MASS>
316.226311538

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9448203705832054

> <JCHEM_AVERAGE_POLARIZABILITY>
38.731149675457544

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(dibutylamino)ethyl]-3-phenyl-1,2,4-oxadiazol-5-amine

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
4.920738940666667

> <ALOGPS_LOGS>
-3.65

> <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>
54.190000000000005

> <JCHEM_REFRACTIVITY>
107.51859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13681

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Butalamine

> <SYNONYMS>
Butalamina; Butalamine; Butalaminum

> <INTERNATIONAL_BRANDS>
Adrevil; Surem; Surheme

> <SALTS>
Butalamine hydrochloride

$$$$