Mrv1902 04091919262D          

 40 44  0  0  1  0            999 V2000
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    2.7743    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    2.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4514    5.7629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    5.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300    4.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    3.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033    3.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2033    4.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    4.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8375    5.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    3.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    4.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    3.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1300    3.2534    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4888    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4888    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    4.3803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    4.7928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    3.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    3.5553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5425    2.5389    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    3.5553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    4.7928    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    3.3004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    3.1428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8925    3.9678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5825    4.6353    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6309    4.3803    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0835    5.6178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3454    3.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9550    3.2534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3675    2.5389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7800    3.2534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
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M  END
> <DATABASE_ID>
DBMET02384

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N8O4/c1-17-20-10-4-5-11-21(20)30-22(28-17)16-35-25(38)23-24(32(3)27(35)39)31-26(34(23)13-6-7-14-36)33-12-8-9-19(15-33)29-18(2)37/h4-5,10-11,19,36H,8-9,12-16H2,1-3H3,(H,29,37)/t19-/m1/s1

> <INCHI_KEY>
YPUTXYAMPNLRKZ-LJQANCHMSA-N

> <FORMULA>
C27H30N8O4

> <MOLECULAR_WEIGHT>
530.589

> <EXACT_MASS>
530.239001478

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
56.51802769506578

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(3R)-1-[7-(4-hydroxybut-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl]piperidin-3-yl]acetamide

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.4193410199999992

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.13134341739029

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.186702912787139

> <JCHEM_PKA_STRONGEST_BASIC>
1.942538431276743

> <JCHEM_POLAR_SURFACE_AREA>
136.79

> <JCHEM_REFRACTIVITY>
144.65090000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.98e-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>
DBMET02384

> <NAME>
Linagliptin M531(1)

> <UNII>
YM71J8YOY3

$$$$