
 CHEMBL3793002

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.2049    0.0942   -0.0214 C   0  0  0  0  0
    2.6466    0.1657   -0.4248 C   0  0  0  0  0
    3.5400   -0.9027   -0.3433 C   0  0  0  0  0
    4.8660   -0.8133   -0.6802 N   0  0  0  0  0
    5.3442    0.3431   -1.1927 C   0  0  0  0  0
    4.4828    1.4293   -1.3516 C   0  0  0  0  0
    3.1496    1.3516   -0.9489 C   0  0  0  0  0
    6.6747    0.3910   -1.6439 N   0  0  0  0  0
    7.4773   -0.7933   -1.2911 C   0  0  0  0  0
    8.7230   -0.8563   -2.1608 C   0  0  0  0  0
    9.4774    0.4495   -2.0895 C   0  0  0  0  0
    8.6195    1.6441   -2.4273 C   0  0  0  0  0
    7.3961    1.6673   -1.5256 C   0  0  0  0  0
   10.5368    0.4047   -2.9381 F   0  0  0  0  0
    9.9978    0.6072   -0.8440 F   0  0  0  0  0
    3.0968   -2.2860    0.0714 C   0  0  0  0  0
    1.9190   -2.5277    0.3079 O   0  0  0  0  0
    4.1321   -3.2065    0.1949 N   0  0  0  0  0
    3.9337   -4.5397    0.6214 C   0  0  0  0  0
    4.7444   -5.0465    1.6606 C   0  0  0  0  0
    4.4644   -6.3203    2.1933 C   0  0  0  0  0
    3.4279   -7.1027    1.6755 C   0  0  0  0  0
    2.6983   -6.6372    0.5821 C   0  0  0  0  0
    2.9538   -5.3694    0.0301 C   0  0  0  0  0
    2.1665   -4.9917   -1.1980 C   0  0  0  0  0
    3.0656   -8.4234    2.2455 C   0  0  0  0  0
    2.3270   -9.2458    1.7390 O   0  0  0  0  0
    3.6060   -8.6251    3.4612 O   0  0  0  0  0
    5.8349   -4.2288    2.2985 C   0  0  0  0  0
    0.6485   -0.5683   -0.6915 H   0  0  0  0  0
    0.7285    1.0798   -0.0695 H   0  0  0  0  0
    1.1097   -0.2479    1.0143 H   0  0  0  0  0
    4.8041    2.3526   -1.8174 H   0  0  0  0  0
    2.5062    2.2192   -1.0780 H   0  0  0  0  0
    6.9270   -1.7270   -1.4595 H   0  0  0  0  0
    7.7545   -0.7542   -0.2293 H   0  0  0  0  0
    9.3661   -1.6782   -1.8272 H   0  0  0  0  0
    8.4487   -1.0670   -3.2016 H   0  0  0  0  0
    9.1935    2.5686   -2.3001 H   0  0  0  0  0
    8.3173    1.5980   -3.4811 H   0  0  0  0  0
    7.6861    1.8393   -0.4814 H   0  0  0  0  0
    6.7997    2.5264   -1.8432 H   0  0  0  0  0
    5.0419   -2.7722    0.3078 H   0  0  0  0  0
    5.0468   -6.6934    3.0335 H   0  0  0  0  0
    1.9167   -7.2636    0.1532 H   0  0  0  0  0
    2.6845   -4.2423   -1.8038 H   0  0  0  0  0
    1.1749   -4.6226   -0.9216 H   0  0  0  0  0
    2.0374   -5.8655   -1.8476 H   0  0  0  0  0
    3.2315   -9.4873    3.7392 H   0  0  0  0  0
    6.5219   -3.8416    1.5395 H   0  0  0  0  0
    6.4340   -4.8305    2.9907 H   0  0  0  0  0
    5.4019   -3.3968    2.8625 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 24  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  2  0  0  0
 23 45  1  0  0  0
 24 25  1  0  0  0
 25 46  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 49  1  0  0  0
 29 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3793002

>  <PubChem CID>
86707361

>  <Formula>
C21H23F2N3O3

>  <Molecular Weight>
403.430000

>  <IUPAC Name>
4-[[6-(4,4-difluoropiperidin-1-yl)-3-methylpyridine-2-carbonyl]amino]-3,5-dimethylbenzoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(N=C(C=C1)N2CCC(CC2)(F)F)C(=O)NC3=C(C=C(C=C3C)C(=O)O)C

>  <Isomeric SMILES>
CC1=C(N=C(C=C1)N2CCC(CC2)(F)F)C(=O)NC3=C(C=C(C=C3C)C(=O)O)C

>  <InChI Std. ID>
InChI=1S/C21H23F2N3O3/c1-12-4-5-16(26-8-6-21(22,23)7-9-26)24-18(12)19(27)25-17-13(2)10-15(20(28)29)11-14(17)3/h4-5,10-11H,6-9H2,1-3H3,(H,25,27)(H,28,29)

>  <InChI Key>
BRCZKOAZCVSKRY-UHFFFAOYSA-N

