
 CHEMBL387331

 49 51  0  0  0  0  0  0  0  0999 V2000
    6.1621    1.3469    5.3544 C   0  0  0  0  0
    6.9372    1.8006    4.1484 C   0  0  0  0  0
    8.0465    2.3221    4.2469 O   0  0  0  0  0
    6.4046    1.5738    2.9085 N   0  0  0  0  0
    5.0980    1.0323    2.5904 C   0  0  0  0  0
    3.8930    1.9500    2.7312 C   0  0  0  0  0
    4.4037    1.6171    1.3653 C   0  0  0  0  0
    4.8965   -0.4658    2.8179 C   0  0  0  0  0
    3.7740   -0.9575    2.8957 O   0  0  0  0  0
    6.0580   -1.1814    2.9314 N   0  0  0  0  0
    6.0672   -2.5437    3.4146 C   0  0  0  0  0
    7.4290   -3.1848    3.3489 C   0  0  0  0  0
    8.5921   -2.4557    3.5901 C   0  0  0  0  0
    9.8508   -3.0481    3.5564 C   0  0  0  0  0
   10.0068   -4.4275    3.3371 C   0  0  0  0  0
    8.8321   -5.1709    3.1278 C   0  0  0  0  0
    7.5652   -4.5599    3.1221 C   0  0  0  0  0
   11.3616   -5.0370    3.3890 C   0  0  0  0  0
   11.8368   -6.0402    2.5175 C   0  0  0  0  0
   13.1379   -6.5444    2.6416 C   0  0  0  0  0
   14.0058   -6.0662    3.6168 C   0  0  0  0  0
   13.5687   -5.0833    4.4924 C   0  0  0  0  0
   12.2663   -4.5867    4.3823 C   0  0  0  0  0
   13.5915   -7.4872    1.8020 F   0  0  0  0  0
   11.0285   -6.6342    1.4472 C   0  0  0  0  0
   10.6850   -7.8035    1.4420 O   0  0  0  0  0
   10.7807   -5.6943    0.5074 O   0  0  0  0  0
   10.0377   -6.1365   -0.6321 C   0  0  0  0  0
    8.5199   -1.1440    3.8636 F   0  0  0  0  0
    6.2862    0.2691    5.4846 H   0  0  0  0  0
    5.1031    1.5951    5.2669 H   0  0  0  0  0
    6.5522    1.8547    6.2417 H   0  0  0  0  0
    6.9821    1.9088    2.1452 H   0  0  0  0  0
    4.0501    2.9560    3.1021 H   0  0  0  0  0
    2.9475    1.5147    3.0380 H   0  0  0  0  0
    3.8025    0.9557    0.7501 H   0  0  0  0  0
    4.8981    2.4037    0.8083 H   0  0  0  0  0
    6.9135   -0.6418    3.0075 H   0  0  0  0  0
    5.3404   -3.1138    2.8246 H   0  0  0  0  0
    5.7207   -2.5345    4.4550 H   0  0  0  0  0
   10.7096   -2.4017    3.7196 H   0  0  0  0  0
    8.8726   -6.2498    2.9824 H   0  0  0  0  0
    6.6843   -5.1781    2.9530 H   0  0  0  0  0
   15.0134   -6.4645    3.6860 H   0  0  0  0  0
   14.2325   -4.6990    5.2636 H   0  0  0  0  0
   11.9558   -3.8323    5.1056 H   0  0  0  0  0
    9.0569   -5.6527   -0.6197 H   0  0  0  0  0
    9.9025   -7.2218   -0.6815 H   0  0  0  0  0
   10.5748   -5.8160   -1.5288 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  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 44  1  0  0  0
 22 23  2  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 28 47  1  0  0  0
 28 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL387331

>  <PubChem CID>
16102908

>  <Formula>
C21H20F2N2O4

>  <Molecular Weight>
402.398000

>  <IUPAC Name>
methyl 2-[4-[[(1-acetamidocyclopropanecarbonyl)amino]methyl]-3-fluorophenyl]-6-fluorobenzoate

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)NC1(CC1)C(=O)NCC2=C(C=C(C=C2)C3=C(C(=CC=C3)F)C(=O)OC)F

>  <Isomeric SMILES>
CC(=O)NC1(CC1)C(=O)NCC2=C(C=C(C=C2)C3=C(C(=CC=C3)F)C(=O)OC)F

>  <InChI Std. ID>
InChI=1S/C21H20F2N2O4/c1-12(26)25-21(8-9-21)20(28)24-11-14-7-6-13(10-17(14)23)15-4-3-5-16(22)18(15)19(27)29-2/h3-7,10H,8-9,11H2,1-2H3,(H,24,28)(H,25,26)

>  <InChI Key>
AFLACRRVENIZQO-UHFFFAOYSA-N

