4820
  Mrv0541 02231217562D          

 22 23  0  0  0  0            999 V2000
    5.2223    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 16  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6 21  2  0  0  0  0
  6 22  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04820

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(CCNNC(=O)C1=CC=NC=C1)NCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18N4O2/c21-15(18-12-13-4-2-1-3-5-13)8-11-19-20-16(22)14-6-9-17-10-7-14/h1-7,9-10,19H,8,11-12H2,(H,18,21)(H,20,22)

> <INCHI_KEY>
NOIIUHRQUVNIDD-UHFFFAOYSA-N

> <FORMULA>
C16H18N4O2

> <MOLECULAR_WEIGHT>
298.3397

> <EXACT_MASS>
298.14297584

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00019422837618328478

> <JCHEM_AVERAGE_POLARIZABILITY>
32.06613334013771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-3-[(pyridin-4-yl)formohydrazido]propanamide

> <ALOGPS_LOGP>
0.65

> <JCHEM_LOGP>
0.3896166700000003

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.169849537582092

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.652996672059524

> <JCHEM_PKA_STRONGEST_BASIC>
3.4076416941449383

> <JCHEM_POLAR_SURFACE_AREA>
83.12

> <JCHEM_REFRACTIVITY>
93.90660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.73e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04820

> <DRUG_GROUPS>
approved; withdrawn

> <GENERIC_NAME>
Nialamide

> <SYNONYMS>
1-(2-(Benzylcarbamoyl)ethyl)-2-isonicotinoylhydrazine; 2-(2-(Benzylcarbamoyl)ethyl)hydrazide isonicotinic acid; 2-(2-(Benzylcarbamyl)ethyl)hydrazide isonicotinic acid; BEIH; Isonicotinic acid 2-((2-benzylcarbamoyl)ethyl)hydrazide; Isonicotinic acid, 2-(2-(benzylcarbamoyl)ethyl)hydrazide; N-(2-(Benzylcarbamyl)ethylamino)isonicotinamide; N-benzyl-beta-(isonicotinoylhydrazine)propionamide; N-benzyl-beta-(isonicotinylhydrazino)propionamide; N-Isonicotinoyl-N'(beta-N-benzylcarboxamidoethyl)hydrazine; Nialamida; Nialamide; Nialamidum

> <INTERNATIONAL_BRANDS>
Delmoneurina; Niamid; Niamide; Nuredal; Surgex

$$$$