11953153
  -OEChem-10051722453D

 52 54  0     1  0  0  0  0  0999 V2000
    2.6302   -3.3565    0.9723 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2948   -2.0847   -0.7596 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7451    2.3821    0.3765 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9157    0.7237   -0.3871 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    0.7486    1.6991 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173   -3.7887   -0.4001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -3.6840    1.1305 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5145   -3.7123   -0.9695 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9140    0.6258   -0.6603 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1521    4.2984   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915   -0.0341    0.6197 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0086    2.3003   -0.8184 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6662    3.2323    1.7982 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3702   -1.1505   -0.4756 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6944   -1.0491    0.1478 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6650    1.9667    1.0555 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9981    1.2468    1.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2436   -1.1025    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -2.3239    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    2.3035   -0.4169 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5054   -2.7105   -0.2751 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2652    2.9649   -1.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0760   -1.5568   -1.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0199    0.8312   -0.8800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3992    2.4787   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0886   -0.2319   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1390    3.0662   -0.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4592    0.9836   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    0.2020   -0.5161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6115    0.2950    0.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -1.6995   -0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687    1.0240    0.4356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6062   -3.1889   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    1.3728    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1339    1.0521    2.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8281    1.8962    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -1.3841    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2351   -0.7204    1.3251 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4524    1.4132   -1.0520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2395    2.9408   -0.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4163   -3.5954   -0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1750   -2.9786    0.5508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4674    2.7300   -2.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1690    4.0529   -1.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4958   -1.4089   -1.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1045   -1.7961   -1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7432    0.4102   -0.2250 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2282    0.5578   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2734    2.9246   -0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2806    2.8625    0.7469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408    3.6582    1.7694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8586    3.0503    2.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3 32  1  0  0  0  0
  4 32  1  0  0  0  0
  5 32  1  0  0  0  0
  6 33  1  0  0  0  0
  7 33  1  0  0  0  0
  8 33  1  0  0  0  0
  9 26  2  0  0  0  0
 10 27  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 12 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 51  1  0  0  0  0
 13 52  1  0  0  0  0
 14 29  1  0  0  0  0
 14 31  2  0  0  0  0
 15 30  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 20 27  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 29  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12412

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZWPRRQZNBDYKLH-VIFPVBQESA-N/SDF?record_type=3d

> <SMILES>
N[C@H](CN1CC(F)(F)CCC1=O)CC(=O)N1CCC2=C(C1)N=C(N=C2C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C18H19F8N5O2/c19-16(20)3-1-12(32)31(8-16)6-9(27)5-13(33)30-4-2-10-11(7-30)28-15(18(24,25)26)29-14(10)17(21,22)23/h9H,1-8,27H2/t9-/m0/s1

> <INCHI_KEY>
ZWPRRQZNBDYKLH-VIFPVBQESA-N

> <FORMULA>
C18H19F8N5O2

> <MOLECULAR_WEIGHT>
489.37

> <EXACT_MASS>
489.141100176

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.037076529313964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(2S)-2-amino-4-[2,4-bis(trifluoromethyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]-4-oxobutyl]-5,5-difluoropiperidin-2-one

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
1.7204453513333338

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.326009954601618

> <JCHEM_POLAR_SURFACE_AREA>
92.42

> <JCHEM_REFRACTIVITY>
97.25319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gemigliptin

> <JCHEM_VEBER_RULE>
0

$$$$