
 CHEMBL204562

 68 72  0  0  0  0  0  0  0  0999 V2000
    7.9834    3.4793  -10.3231 C   0  0  0  0  0
    8.5062    4.1517   -9.1772 O   0  0  0  0  0
    9.4285    3.4607   -8.4589 C   0  0  0  0  0
    9.8706    2.3502   -8.6824 O   0  0  0  0  0
    9.8282    4.3138   -7.3338 C   0  0  0  0  0
    8.9426    4.6576   -6.2900 C   0  0  0  0  0
    9.4258    5.5404   -5.2986 C   0  0  0  0  0
   10.7247    6.0576   -5.3448 C   0  0  0  0  0
   11.5805    5.6925   -6.3780 C   0  0  0  0  0
   11.1285    4.8211   -7.3661 C   0  0  0  0  0
   11.9619    4.5107   -8.3697 F   0  0  0  0  0
    7.5522    4.1644   -6.1976 C   0  0  0  0  0
    6.4899    5.0642   -6.0330 C   0  0  0  0  0
    5.1749    4.6117   -5.9463 C   0  0  0  0  0
    4.8545    3.2576   -6.0564 C   0  0  0  0  0
    5.9122    2.3486   -6.1945 C   0  0  0  0  0
    7.2409    2.7956   -6.2573 C   0  0  0  0  0
    3.4250    2.7616   -5.9780 C   0  0  0  0  0
    2.4613    3.6690   -6.6046 N   0  0  0  0  0
    2.4959    3.7005   -8.0071 C   0  0  0  0  0
    3.0340    2.6772   -8.6988 N   0  0  0  0  0
    3.0445    2.7601  -10.0529 C   0  0  0  0  0
    2.5616    3.8447  -10.7680 C   0  0  0  0  0
    1.9277    4.8551  -10.0544 C   0  0  0  0  0
    1.8961    4.7796   -8.6600 C   0  0  0  0  0
    2.6989    3.8263  -12.2376 C   0  0  0  0  0
    2.4123    2.7734  -12.8063 O   0  0  0  0  0
    3.1730    4.9476  -12.9225 N   0  0  0  0  0
    3.4611    4.7857  -14.3516 C   0  0  0  0  0
    3.3532    6.1034  -15.1477 C   0  0  0  0  0
    3.9849    7.2989  -14.5425 N   0  0  0  0  0
    3.6195    7.3746  -13.1116 C   0  0  0  0  0
    3.8687    6.0835  -12.3121 C   0  0  0  0  0
    5.4457    7.2845  -14.7099 C   0  0  0  0  0
    5.8201    7.6161  -16.1801 C   0  0  0  0  0
    6.8977    8.5652  -15.6128 C   0  0  0  0  0
    6.0136    8.6903  -14.3583 C   0  0  0  0  0
    4.2056    5.5224   -5.7619 F   0  0  0  0  0
    7.0646    2.9523  -10.0457 H   0  0  0  0  0
    8.7001    2.7865  -10.7711 H   0  0  0  0  0
    7.7339    4.2411  -11.0672 H   0  0  0  0  0
    8.7828    5.8354   -4.4696 H   0  0  0  0  0
   11.0636    6.7448   -4.5729 H   0  0  0  0  0
   12.5886    6.0887   -6.4318 H   0  0  0  0  0
    6.6666    6.1351   -5.9788 H   0  0  0  0  0
    5.7117    1.2805   -6.2643 H   0  0  0  0  0
    8.0315    2.0520   -6.3584 H   0  0  0  0  0
    3.1665    2.6803   -4.9150 H   0  0  0  0  0
    3.3323    1.7477   -6.3879 H   0  0  0  0  0
    2.5870    4.6105   -6.2393 H   0  0  0  0  0
    3.4751    1.8998  -10.5592 H   0  0  0  0  0
    1.4643    5.6957  -10.5613 H   0  0  0  0  0
    1.4245    5.5714   -8.0861 H   0  0  0  0  0
    2.7816    4.0474  -14.7923 H   0  0  0  0  0
    4.4769    4.3789  -14.4285 H   0  0  0  0  0
    3.7215    5.9385  -16.1675 H   0  0  0  0  0
    2.2861    6.3355  -15.2620 H   0  0  0  0  0
    4.1267    8.2121  -12.6200 H   0  0  0  0  0
    2.5485    7.6128  -13.0593 H   0  0  0  0  0
    4.9363    5.8347  -12.2863 H   0  0  0  0  0
    3.5702    6.2449  -11.2782 H   0  0  0  0  0
    5.9995    6.4428  -14.2793 H   0  0  0  0  0
    5.0542    8.1393  -16.7660 H   0  0  0  0  0
    6.2068    6.7805  -16.7702 H   0  0  0  0  0
    7.8641    8.0842  -15.4248 H   0  0  0  0  0
    7.0604    9.4907  -16.1711 H   0  0  0  0  0
    6.5528    8.7606  -13.4095 H   0  0  0  0  0
    5.3033    9.5251  -14.4221 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 10  2  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 53  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 33  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 29 55  1  0  0  0
 30 31  1  0  0  0
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 30 57  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  1  0  0  0
 32 58  1  0  0  0
 32 59  1  0  0  0
 33 60  1  0  0  0
 33 61  1  0  0  0
 34 37  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 35 64  1  0  0  0
 36 37  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
 37 67  1  0  0  0
 37 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL204562

>  <PubChem CID>
44411353

>  <Formula>
C29H30F2N4O3

>  <Molecular Weight>
520.581000

>  <IUPAC Name>
methyl 2-[4-[[[5-(4-cyclobutylpiperazine-1-carbonyl)pyridin-2-yl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC(=O)C1=C(C=CC=C1F)C2=CC(=C(C=C2)CNC3=NC=C(C=C3)C(=O)N4CCN(CC4)C5CCC5)F

>  <Isomeric SMILES>
COC(=O)C1=C(C=CC=C1F)C2=CC(=C(C=C2)CNC3=NC=C(C=C3)C(=O)N4CCN(CC4)C5CCC5)F

>  <InChI Std. ID>
InChI=1S/C29H30F2N4O3/c1-38-29(37)27-23(6-3-7-24(27)30)19-8-9-20(25(31)16-19)17-32-26-11-10-21(18-33-26)28(36)35-14-12-34(13-15-35)22-4-2-5-22/h3,6-11,16,18,22H,2,4-5,12-15,17H2,1H3,(H,32,33)

>  <InChI Key>
CBOBIYYERKRFTQ-UHFFFAOYSA-N

