
 CHEMBL208210

 68 72  0  0  0  0  0  0  0  0999 V2000
   -3.6402    3.6279   -1.6984 C   0  0  0  0  0
   -3.8924    3.0624   -2.9846 O   0  0  0  0  0
   -3.8789    1.7087   -3.0695 C   0  0  0  0  0
   -3.5895    0.8995   -2.2057 O   0  0  0  0  0
   -4.3953    1.3839   -4.4116 C   0  0  0  0  0
   -3.7226    1.7335   -5.5964 C   0  0  0  0  0
   -4.3908    1.4898   -6.8147 C   0  0  0  0  0
   -5.6686    0.9218   -6.8503 C   0  0  0  0  0
   -6.3014    0.5632   -5.6642 C   0  0  0  0  0
   -5.6610    0.7898   -4.4503 C   0  0  0  0  0
   -6.3135    0.4764   -3.3206 F   0  0  0  0  0
   -2.3856    2.3553   -5.6202 C   0  0  0  0  0
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   -0.9319    4.1919   -6.2706 C   0  0  0  0  0
    0.1734    3.5859   -5.6749 C   0  0  0  0  0
   -0.0062    2.3389   -5.0611 C   0  0  0  0  0
   -1.2705    1.7338   -5.0334 C   0  0  0  0  0
    1.5127    4.2712   -5.6839 C   0  0  0  0  0
    2.4475    3.6612   -6.6085 N   0  0  0  0  0
    2.3149    3.7936   -7.9741 C   0  0  0  0  0
    2.7071    2.7136   -8.6769 N   0  0  0  0  0
    2.6850    2.7924  -10.0315 C   0  0  0  0  0
    2.3084    3.9245  -10.7365 C   0  0  0  0  0
    1.8548    5.0151  -10.0047 C   0  0  0  0  0
    1.8864    4.9565   -8.6080 C   0  0  0  0  0
    2.3488    3.8732  -12.2104 C   0  0  0  0  0
    1.9107    2.8503  -12.7363 O   0  0  0  0  0
    2.8804    4.9298  -12.9502 N   0  0  0  0  0
    3.0565    4.7136  -14.3853 C   0  0  0  0  0
    2.9349    6.0013  -15.2171 C   0  0  0  0  0
    3.7385    7.1298  -14.6733 N   0  0  0  0  0
    3.5863    7.3059  -13.2066 C   0  0  0  0  0
    3.7578    5.9834  -12.4343 C   0  0  0  0  0
    3.7734    8.3062  -15.4608 C   0  0  0  0  0
    3.5753    8.2810  -16.8560 C   0  0  0  0  0
    3.6262    9.4374  -17.6490 C   0  0  0  0  0
    3.8990   10.6680  -17.0721 C   0  0  0  0  0
    4.1296   10.7342  -15.7062 C   0  0  0  0  0
    4.0742    9.5719  -14.9210 C   0  0  0  0  0
   -0.8012    5.3866   -6.8665 F   0  0  0  0  0
   -2.6969    4.1802   -1.7330 H   0  0  0  0  0
   -3.6079    2.8903   -0.8932 H   0  0  0  0  0
   -4.4486    4.3363   -1.4897 H   0  0  0  0  0
   -3.9135    1.7526   -7.7593 H   0  0  0  0  0
   -6.1674    0.7656   -7.8037 H   0  0  0  0  0
   -7.2957    0.1273   -5.6745 H   0  0  0  0  0
   -3.0175    4.1183   -6.7194 H   0  0  0  0  0
    0.8352    1.8310   -4.5931 H   0  0  0  0  0
   -1.3726    0.7632   -4.5481 H   0  0  0  0  0
    1.9377    4.1957   -4.6746 H   0  0  0  0  0
    1.4123    5.3484   -5.8599 H   0  0  0  0  0
    2.6625    2.6851   -6.4237 H   0  0  0  0  0
    2.9985    1.8876  -10.5466 H   0  0  0  0  0
    1.4847    5.9077  -10.4993 H   0  0  0  0  0
    1.5809    5.8253   -8.0364 H   0  0  0  0  0
    2.3374    3.9783  -14.7617 H   0  0  0  0  0
    4.0568    4.2801  -14.5175 H   0  0  0  0  0
    3.2668    5.7271  -16.2232 H   0  0  0  0  0
    1.8806    6.3010  -15.2649 H   0  0  0  0  0
    4.3460    7.9836  -12.8056 H   0  0  0  0  0
    2.5934    7.7237  -12.9944 H   0  0  0  0  0
    4.7877    5.6201  -12.5413 H   0  0  0  0  0
    3.6050    6.1656  -11.3715 H   0  0  0  0  0
    3.3822    7.3553  -17.3862 H   0  0  0  0  0
    3.4593    9.3633  -18.7205 H   0  0  0  0  0
    3.9439   11.5646  -17.6832 H   0  0  0  0  0
    4.3614   11.6887  -15.2409 H   0  0  0  0  0
    4.2823    9.7064  -13.8657 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  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 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 46  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 47  1  0  0  0
 14 15  2  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
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 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 54  1  0  0  0
 25 55  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
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 29 57  1  0  0  0
 30 31  1  0  0  0
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 30 59  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 64  1  0  0  0
 36 37  2  0  0  0
 36 65  1  0  0  0
 37 38  1  0  0  0
 37 66  1  0  0  0
 38 39  2  0  0  0
 38 67  1  0  0  0
 39 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL208210

>  <PubChem CID>
44411245

>  <Formula>
C31H28F2N4O3

>  <Molecular Weight>
542.587000

>  <IUPAC Name>
methyl 2-fluoro-6-[3-fluoro-4-[[[5-(4-phenylpiperazine-1-carbonyl)pyridin-2-yl]amino]methyl]phenyl]benzoate

>  <XlogP>
5.4

>  <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)C5=CC=CC=C5)F

>  <Isomeric SMILES>
COC(=O)C1=C(C=CC=C1F)C2=CC(=C(C=C2)CNC3=NC=C(C=C3)C(=O)N4CCN(CC4)C5=CC=CC=C5)F

>  <InChI Std. ID>
InChI=1S/C31H28F2N4O3/c1-40-31(39)29-25(8-5-9-26(29)32)21-10-11-22(27(33)18-21)19-34-28-13-12-23(20-35-28)30(38)37-16-14-36(15-17-37)24-6-3-2-4-7-24/h2-13,18,20H,14-17,19H2,1H3,(H,34,35)

>  <InChI Key>
AKJUJRLIQNQUAA-UHFFFAOYSA-N

