Mrv1902 04091920192D          

 37 41  0  0  1  0            999 V2000
   -4.2483    5.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    5.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344    5.6215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949    4.7124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8274    5.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2949    3.2835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1199    3.2835    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7877    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0574    3.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5324    2.5690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    4.8229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    3.3305    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    3.1729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824    3.9979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5724    4.6654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734    5.6479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9448    3.2835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3574    3.9978    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
  9 37  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02394

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(N)CN(CCC1=O)C1=NC2=C(N1CC#CC)C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C25H26N8O3/c1-4-5-11-32-21-22(29-24(32)31-12-10-19(34)17(26)13-31)30(3)25(36)33(23(21)35)14-20-27-15(2)16-8-6-7-9-18(16)28-20/h6-9,17H,10-14,26H2,1-3H3/t17-/m0/s1

> <INCHI_KEY>
FDZXFXDPHQLSSL-KRWDZBQOSA-N

> <FORMULA>
C25H26N8O3

> <MOLECULAR_WEIGHT>
486.536

> <EXACT_MASS>
486.212786729

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.97911494578679

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.3969517593333327

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.73065303317709

> <JCHEM_PKA_STRONGEST_BASIC>
7.373250984776724

> <JCHEM_POLAR_SURFACE_AREA>
130.54999999999998

> <JCHEM_REFRACTIVITY>
133.7425

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-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>
DBMET02394

> <NAME>
Linagliptin M487(1)

> <UNII>
N52MFQ770Z

$$$$