Mrv1902 04091919342D          

 40 44  0  0  1  0            999 V2000
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    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
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  5  4  3  0  0  0  0
  7  6  2  0  0  0  0
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M  END
> <DATABASE_ID>
DBMET02385

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(CCCN(C1O)C1=NC2=C(N1CC#CC)C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)NC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C27H30N8O4/c1-5-6-13-33-22-23(31-26(33)34-14-9-12-20(24(34)37)29-17(3)36)32(4)27(39)35(25(22)38)15-21-28-16(2)18-10-7-8-11-19(18)30-21/h7-8,10-11,20,24,37H,9,12-15H2,1-4H3,(H,29,36)/t20-,24?/m1/s1

> <INCHI_KEY>
OFRFNAFLSCSEND-CGHJUBPDSA-N

> <FORMULA>
C27H30N8O4

> <MOLECULAR_WEIGHT>
530.589

> <EXACT_MASS>
530.239001478

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
56.01466317405468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.286681474

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.14665979106536

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.698102679160584

> <JCHEM_PKA_STRONGEST_BASIC>
1.942263450660239

> <JCHEM_POLAR_SURFACE_AREA>
136.79

> <JCHEM_REFRACTIVITY>
143.90610000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.13e-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>
DBMET02385

> <NAME>
Linigliptin M531(2)

> <UNII>
2VM3C2G9LA

$$$$