Mrv1902 04091919542D          

 36 40  0  0  1  0            999 V2000
   -4.2565    5.9257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    2.3090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    5.7542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6426    5.5826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    3.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9196    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    3.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    3.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2052    4.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    4.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356    5.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3031    3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    4.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    3.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1281    3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    3.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    4.3715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7960    3.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    4.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656    3.9590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    3.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5406    2.5301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0618    3.5465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    4.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    3.2916    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    3.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8906    3.9590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5807    4.6265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6328    4.3715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0816    5.6090    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3473    3.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5114    6.7103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  3  0  0  0  0
  7  6  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  5  1  0  0  0  0
 16  2  1  0  0  0  0
 17  9  1  0  0  0  0
 17 14  1  0  0  0  0
 18 10  2  0  0  0  0
 18 16  1  0  0  0  0
 19 11  2  0  0  0  0
 19 18  1  0  0  0  0
 20 15  1  0  0  0  0
 22 21  2  0  0  0  0
 23 21  1  0  0  0  0
 27 16  2  0  0  0  0
 27 20  1  0  0  0  0
 28 19  1  0  0  0  0
 28 20  2  0  0  0  0
 29 22  1  0  0  0  0
 29 24  2  0  0  0  0
 30  3  1  0  0  0  0
 30 22  1  0  0  0  0
 30 25  1  0  0  0  0
 31 12  1  0  0  0  0
 31 14  1  0  0  0  0
 31 24  1  0  0  0  0
 32 13  1  0  0  0  0
 32 21  1  0  0  0  0
 32 24  1  0  0  0  0
 33 15  1  0  0  0  0
 33 23  1  0  0  0  0
 33 25  1  0  0  0  0
 34 23  2  0  0  0  0
 35 25  2  0  0  0  0
 26 17  1  6  0  0  0
  1 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02390

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(N(CC#CCO)C(=N2)N2CCCC(O)C2)C(=O)N(CC2=NC3=CC=CC=C3C(C)=N2)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N7O4/c1-16-18-9-3-4-10-19(18)27-20(26-16)15-32-23(35)21-22(29(2)25(32)36)28-24(31(21)12-5-6-13-33)30-11-7-8-17(34)14-30/h3-4,9-10,17,33-34H,7-8,11-15H2,1-2H3

> <INCHI_KEY>
DGVYUAILSQZNGN-UHFFFAOYSA-N

> <FORMULA>
C25H27N7O4

> <MOLECULAR_WEIGHT>
489.536

> <EXACT_MASS>
489.212452377

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
51.54894728826817

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(4-hydroxybut-2-yn-1-yl)-8-(3-hydroxypiperidin-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.6490384946666672

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.966421521473693

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.176453125836709

> <JCHEM_PKA_STRONGEST_BASIC>
1.942329300065973

> <JCHEM_POLAR_SURFACE_AREA>
127.92

> <JCHEM_REFRACTIVITY>
133.54960000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(3R)-1-[7-(4-hydroxybut-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxopurin-8-yl]piperidin-3-yl]acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02390

> <NAME>
Linagliptin M490(1)

$$$$