951
  Mrv1652305271900172D          

 10 10  0  0  0  0            999 V2000
    1.6500    0.9034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.9034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.9841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.7284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.5716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  2  0  0  0  0
  3 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4777

> <DATABASE_NAME>
t3db

> <SMILES>
NNC(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H7N3O/c7-9-6(10)5-1-3-8-4-2-5/h1-4H,7H2,(H,9,10)

> <INCHI_KEY>
QRXWMOHMRWLFEY-UHFFFAOYSA-N

> <FORMULA>
C6H7N3O

> <MOLECULAR_WEIGHT>
137.1393

> <EXACT_MASS>
137.058911861

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_POLARIZABILITY>
13.211068752971109

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-4-carbohydrazide

> <ALOGPS_LOGP>
-0.71

> <JCHEM_LOGP>
-0.6902620096666666

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605501981555943

> <JCHEM_PKA_STRONGEST_BASIC>
3.3508092068029423

> <JCHEM_POLAR_SURFACE_AREA>
68.01

> <JCHEM_REFRACTIVITY>
37.46360000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.49e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoniazid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4777

> <NAME>
Isoniazid

> <CAS>
54-85-3

> <SYNONYMS>
4-pyridinecarbohydrazide; HIA; Hydrazid; Hydrazide; INH; Isohydrazide; Isonicotinhydrazid; Isonicotinic acid hydrazide; Isonicotinic hydrazide; Isonicotinohydrazide; Isonicotinoyl hydrazide; Isonicotinoylhydrazide; Isonicotinsaeurehydrazid; Isonicotinyl hydrazide; Isonicotinyl hydrazine; Isonicotinylhydrazine; Nicozid; Nidrazid; Nydrazid; Pyridine-4-carboxylic acid hydrazide; Rimicid; Rimifon; Servizid; Tibinide

> <TYPES>
Organic Compound; Amine; Hydrazine; Amide; Ester; Drug; Food Toxin; Metabolite; Fatty Acid Synthesis Inhibitor; Synthetic Compound; Antitubercular Agent

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