1067
  Mrv0541 02231215132D          

 31 33  0  0  0  0            999 V2000
    3.7935    2.2688    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9685    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    4.3313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    3.0938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.7439    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515    5.5689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.1564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -5.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 17  2  0  0  0  0
  5 26  2  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7 17  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  2  0  0  0  0
  9 30  1  0  0  0  0
 10 28  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2483

> <DATABASE_NAME>
t3db

> <SMILES>
CC1=CN=C(C=N1)C(=O)NCCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H27N5O4S/c1-15-13-24-19(14-23-15)20(27)22-12-11-16-7-9-18(10-8-16)31(29,30)26-21(28)25-17-5-3-2-4-6-17/h7-10,13-14,17H,2-6,11-12H2,1H3,(H,22,27)(H2,25,26,28)

> <INCHI_KEY>
ZJJXGWJIGJFDTL-UHFFFAOYSA-N

> <FORMULA>
C21H27N5O4S

> <MOLECULAR_WEIGHT>
445.535

> <EXACT_MASS>
445.178375067

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
47.64203893895158

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(4-{[(cyclohexylcarbamoyl)amino]sulfonyl}phenyl)ethyl]-5-methylpyrazine-2-carboxamide

> <ALOGPS_LOGP>
1.83

> <JCHEM_LOGP>
1.4266122779999995

> <ALOGPS_LOGS>
-4.43

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.870435150472424

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.320202268505531

> <JCHEM_PKA_STRONGEST_BASIC>
0.05924590420617015

> <JCHEM_POLAR_SURFACE_AREA>
130.15

> <JCHEM_REFRACTIVITY>
115.61779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glipizide

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2483

> <NAME>
Glipizide

> <CAS>
29094-61-9

> <SYNONYMS>
1-Cyclohexyl-3-({p-[2-(5-methylpyrazinecarboxamido)ethyl]phenyl}sulfonyl)urea; Aldiab; CP 28,720; CP 28720; CP-28,720; Digrin; Dipazide; Glibenese; Glibetin; Glican; Glidiab; Glipid; Glipin; Glipizida; GlipizideER; Glipizidum; Glix; Gluco-rite; Glucolip; Glucotrol; Glucotrol XL; Glucozide; Glupitel; Glupizide; Glyde; Glydiazinamide; K 4024; Melizide; Mindiab; Minidab; Minidiab; Minodiab; N-{4-[beta-(5-methylpyrazine-2-carboxamido)ethyl]benzenesulphonyl}-n'-cyclohexylurea; Napizide; Ozidia; Sucrazide; Zitrol XR

> <TYPES>
Organic Compound; Amine; Amide; Drug; Hypoglycemic Agent; Metabolite; Synthetic Compound

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