1247
  Mrv0541 02231215212D          

 17 18  0  0  0  0            999 V2000
    3.3809    2.7761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.5560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.2690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260    1.9915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.7935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.5065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.0310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609    1.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    2.7761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6909    3.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4 11  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D3033

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CC(=NO1)C(=O)NNCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O2/c1-9-7-11(15-17-9)12(16)14-13-8-10-5-3-2-4-6-10/h2-7,13H,8H2,1H3,(H,14,16)

> <INCHI_KEY>
XKFPYPQQHFEXRZ-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O2

> <MOLECULAR_WEIGHT>
231.2505

> <EXACT_MASS>
231.100776675

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.510960717633893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N'-benzyl-5-methyl-1,2-oxazole-3-carbohydrazide

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.4255166486666668

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.021473156034329

> <JCHEM_PKA_STRONGEST_BASIC>
3.123385867616713

> <JCHEM_POLAR_SURFACE_AREA>
67.16

> <JCHEM_REFRACTIVITY>
74.78030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isocarboxazid

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D3033

> <NAME>
Isocarboxazid

> <CAS>
59-63-2

> <SYNONYMS>
Enerzer; Isocarbonazid; Isocarbossazide; Isocarboxazida; Isocarboxazide; Isocarboxazidum; Isocarboxyzid; Marplan

> <TYPES>
Organic Compound; Amine; Hydrazine; Amide; Ester; Drug; Antidepressant; Metabolite; Monoamine Oxidase Inhibitor; Synthetic Compound; Antidepressive Agent

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