Mrv0541 05211315482D          

 35 39  0  0  1  0            999 V2000
    5.6228   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6228   -5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3242   -5.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080   -5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1080   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3242   -4.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092   -5.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5105   -5.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5105   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092   -4.3497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8092   -6.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2118   -4.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9130   -4.7622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9130   -5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555   -5.9997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568   -5.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3568   -4.7622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555   -4.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555   -3.5246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2118   -5.9997    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6555   -6.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1407   -5.8347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6357   -5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1407   -4.5147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.4607   -5.1747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.8732   -5.8760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6982   -5.8760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.1108   -5.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6982   -4.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8732   -4.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1108   -6.6185    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5532   -3.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3782   -3.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2032   -3.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0283   -3.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 17 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 25 30  1  0  0  0  0
 27 31  1  1  0  0  0
 32 33  1  0  0  0  0
 32 24  1  0  0  0  0
 33 34  3  0  0  0  0
 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08882

> <DATABASE_NAME>
drugbank

> <SMILES>
CC#CCN1C(=NC2=C1C(=O)N(CC1=NC3=C(C=CC=C3)C(C)=N1)C(=O)N2C)N1CCC[C@@H](N)C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1

> <INCHI_KEY>
InChIKey=LTXREWYXXSTFRX-QGZVFWFLSA-N

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
51.96945797745898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
472.23352218

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C25H28N8O2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(3R)-3-aminopiperidin-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>
2.62

> <JCHEM_LOGP>
2.8026328140000007

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MASS>
472.5422

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.863575389806464

> <JCHEM_POLAR_SURFACE_AREA>
113.47999999999999

> <JCHEM_REFRACTIVITY>
133.43239999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
linagliptin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08882

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Linagliptin

> <SYNONYMS>
BI-1356; Trajenta

> <BRANDS>
Tradjenta

$$$$