Mrv1902 04091919402D          

 37 41  0  0  1  0            999 V2000
   -4.2563    5.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    5.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6423    5.5837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9199    4.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279    4.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    3.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    3.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2054    4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    4.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8354    5.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3029    3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    3.1351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1279    3.2456    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4909    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4909    4.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    4.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    4.3726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7958    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0654    3.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    3.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5404    2.5311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0620    3.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7764    4.7851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    3.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    3.1351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8904    3.9601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5804    4.6275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6330    4.3726    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813    5.6101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3475    3.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9529    3.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5112    6.7114    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
 17 26  1  6  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
 17 36  1  1  0  0  0
  1 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02386

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(N)CCCN(C1)C1=NC2=C(N1CC#CCO)C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N8O3/c1-16-18-9-3-4-10-19(18)28-20(27-16)15-33-23(35)21-22(30(2)25(33)36)29-24(32(21)12-5-6-13-34)31-11-7-8-17(26)14-31/h3-4,9-10,17,34H,7-8,11-15,26H2,1-2H3/t17-/m1/s1

> <INCHI_KEY>
MREQTPLJIIFUIK-QGZVFWFLSA-N

> <FORMULA>
C25H28N8O3

> <MOLECULAR_WEIGHT>
488.552

> <EXACT_MASS>
488.228436794

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
52.004766884064125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.72

> <JCHEM_LOGP>
1.5419942950000007

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.2753808147099

> <JCHEM_PKA_STRONGEST_BASIC>
9.863558563558117

> <JCHEM_POLAR_SURFACE_AREA>
133.70999999999998

> <JCHEM_REFRACTIVITY>
135.20710000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.79e-02 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>
DBMET02386

> <NAME>
Linagliptin M489(1)

> <UNII>
K7LRO6HCA0

$$$$