Mrv1572004221606082D          

 30 32  0  0  1  0            999 V2000
    3.5724    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6194   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9543   -0.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993   -1.2695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1842   -1.9370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    4.5375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0219    0.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  6  0  0  0
 13  3  1  0  0  0  0
 13 10  2  0  0  0  0
 14  4  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 17 16  2  0  0  0  0
 18 11  2  0  0  0  0
 15 19  1  6  0  0  0
 20 16  1  0  0  0  0
 21  6  2  0  0  0  0
 21 11  1  0  0  0  0
 22  7  2  0  0  0  0
 22 18  1  0  0  0  0
 23 18  1  4  0  0  0
 23 19  2  0  0  0  0
 24 14  2  0  0  0  0
 25 19  1  0  0  0  0
 28  1  1  0  0  0  0
 28 17  1  0  0  0  0
 28 26  2  0  0  0  0
 28 27  2  0  0  0  0
 12 29  1  1  0  0  0
 15 30  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM019814

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@](C[C@@]1([H])CCC(=O)C1)(C(O)=NC1=CN=CC=N1)C1=CC(Cl)=C(C=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClN3O4S/c1-28(26,27)17-5-3-13(10-16(17)20)15(9-12-2-4-14(24)8-12)19(25)23-18-11-21-6-7-22-18/h3,5-7,10-12,15H,2,4,8-9H2,1H3,(H,22,23,25)/t12-,15+/m0/s1

> <INCHI_KEY>
XEANIURBPHCHMG-SWLSCSKDSA-N

> <FORMULA>
C19H20ClN3O4S

> <MOLECULAR_WEIGHT>
421.9

> <EXACT_MASS>
421.086305

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
41.85901099140676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-(3-chloro-4-methanesulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]-N-(pyrazin-2-yl)propanimidic acid

> <ALOGPS_LOGP>
1.99

> <JCHEM_LOGP>
2.341554974666667

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.544402431063123

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.748089280506306

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6265351580946249

> <JCHEM_POLAR_SURFACE_AREA>
109.57999999999998

> <JCHEM_REFRACTIVITY>
107.57239999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-(3-chloro-4-methanesulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]-N-(pyrazin-2-yl)propanimidic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Piragliatin

> <CAS>
625114-41-2

> <SYNONYMS>
(2R)-2-(3-chloro-4-methanesulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]-N-(pyrazin-2-yl)propanamide

$$$$