Mrv1909 11111921302D          

 19 20  0  0  0  0            999 V2000
    0.1333    1.6763    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471   -0.7940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673    0.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8007    0.5203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -2.8564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2758    2.6015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9402    1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7908    3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0962    2.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527    1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0471    0.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -0.7940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -1.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0962   -2.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6673   -2.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818   -3.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1103    0.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08677

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(C(=O)CC1=CN=CC=C1)C1=NC=C(S1)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C13H15N3OS/c1-9(2)11-8-15-13(18-11)16-12(17)6-10-4-3-5-14-7-10/h3-5,7-9H,6H2,1-2H3,(H,15,16,17)

> <INCHI_KEY>
WQZOOPQQADNJEG-UHFFFAOYSA-N

> <FORMULA>
C13H15N3OS

> <MOLECULAR_WEIGHT>
261.343

> <EXACT_MASS>
261.093582807

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.858825011789122

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[5-(propan-2-yl)-1,3-thiazol-2-yl]-2-(pyridin-3-yl)acetamide

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
2.5481149320000007

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.011318398429697

> <JCHEM_PKA_STRONGEST_BASIC>
4.869519353900215

> <JCHEM_POLAR_SURFACE_AREA>
54.88

> <JCHEM_REFRACTIVITY>
72.2196

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biib021

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08677

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-Isopropyl-thiazol-2-YL)-2-pyridin-3-YL-acetamide

$$$$