357
  Mrv0541 02231214372D          

 17 18  0  0  1  0            999 V2000
    1.6500   -0.4129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.8880    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.6504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    2.4450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.0630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    0.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7291    1.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3166    1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4806

> <DATABASE_NAME>
t3db

> <SMILES>
CCC1(CCC(=O)NC1=O)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H16N2O2/c1-2-13(8-7-11(16)15-12(13)17)9-3-5-10(14)6-4-9/h3-6H,2,7-8,14H2,1H3,(H,15,16,17)

> <INCHI_KEY>
ROBVIMPUHSLWNV-UHFFFAOYSA-N

> <FORMULA>
C13H16N2O2

> <MOLECULAR_WEIGHT>
232.2783

> <EXACT_MASS>
232.121177766

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
24.69437825775205

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(4-aminophenyl)-3-ethylpiperidine-2,6-dione

> <ALOGPS_LOGP>
1.49

> <JCHEM_LOGP>
1.2995443679999998

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.691994943069611

> <JCHEM_PKA_STRONGEST_BASIC>
4.277498607689634

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
65.35430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aminoglutethimide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4806

> <NAME>
Aminoglutethimide

> <CAS>
125-84-8

> <SYNONYMS>
2-(p-Aminophenyl)-2-ethylglutarimide; 3-Ethyl-3-(P-aminophenyl)-2,6-dioxopiperidine; alpha-(P-Aminophenyl)-alpha-ethylglutarimide; Aminoglutethimid; Aminoglutéthimide; Aminoglutethimidum; Aminoglutetimida; Aminoglutetimide; Cytadren; Dl-Aminoglutethimide; Elipten; Mamomit; Orimeten; P-Aminoglutethimide; Rogluten

> <TYPES>
Organic Compound; Amine; Amide; Drug; Antineoplastic Agent, Hormonal; Metabolite; Synthetic Compound; Aromatase Inhibitor

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