
 CHEMBL3907299

 51 54  0  0  0  0  0  0  0  0999 V2000
   -0.7870   -0.3450    2.0293 C   0  0  0  0  0
   -0.5944    0.6786    0.9505 C   0  0  0  0  0
    0.6099    0.0527    1.6141 C   0  0  0  0  0
    1.4624   -0.9362    0.8734 C   0  0  0  0  0
    2.8709   -0.5467    0.8654 N   0  0  0  0  0
    3.3962    0.0548   -0.3564 C   0  0  0  0  0
    3.2511    1.5582   -0.4079 C   0  0  0  0  0
    4.2924    2.3833    0.0452 C   0  0  0  0  0
    4.1876    3.7737   -0.0282 C   0  0  0  0  0
    3.0299    4.3592   -0.5475 C   0  0  0  0  0
    1.9746    3.5457   -0.9775 C   0  0  0  0  0
    2.0886    2.1545   -0.9133 C   0  0  0  0  0
    2.8811    5.8274   -0.6646 C   0  0  0  0  0
    1.8557    6.4203   -0.9504 O   0  0  0  0  0
    4.0352    6.4875   -0.4630 O   0  0  0  0  0
    3.7433   -0.6319    1.9702 C   0  0  0  0  0
    4.8925   -0.1812    1.9084 O   0  0  0  0  0
    3.3176   -1.2893    3.2634 C   0  0  0  0  0
    2.5377   -2.3899    3.1933 N   0  0  0  0  0
    2.3734   -3.0711    4.3462 C   0  0  0  0  0
    2.9732   -2.7174    5.5367 C   0  0  0  0  0
    3.6966   -1.5473    5.5103 C   0  0  0  0  0
    3.8912   -0.8164    4.3940 N   0  0  0  0  0
    2.8702   -3.4261    6.6976 O   0  0  0  0  0
    3.1312   -4.7790    6.6408 C   0  0  0  0  0
    2.3650   -5.5918    7.4786 C   0  0  0  0  0
    2.5689   -6.9747    7.4905 C   0  0  0  0  0
    3.5450   -7.5485    6.6733 C   0  0  0  0  0
    4.3319   -6.7380    5.8572 C   0  0  0  0  0
    4.1331   -5.3603    5.8558 C   0  0  0  0  0
    4.9308   -4.6078    5.0849 F   0  0  0  0  0
   -1.1445   -0.0045    2.9947 H   0  0  0  0  0
   -1.1585   -1.3222    1.7413 H   0  0  0  0  0
   -0.8144    1.7146    1.1844 H   0  0  0  0  0
   -0.8456    0.3942   -0.0648 H   0  0  0  0  0
    1.1683    0.6634    2.3147 H   0  0  0  0  0
    1.1180   -1.0376   -0.1628 H   0  0  0  0  0
    1.3556   -1.9323    1.3045 H   0  0  0  0  0
    2.9065   -0.4016   -1.2254 H   0  0  0  0  0
    4.4572   -0.2060   -0.4616 H   0  0  0  0  0
    5.1994    1.9412    0.4572 H   0  0  0  0  0
    5.0147    4.3861    0.3227 H   0  0  0  0  0
    1.0656    3.9929   -1.3737 H   0  0  0  0  0
    1.2654    1.5385   -1.2670 H   0  0  0  0  0
    3.7989    7.4267   -0.6092 H   0  0  0  0  0
    1.7458   -3.9539    4.2700 H   0  0  0  0  0
    4.1835   -1.1672    6.4036 H   0  0  0  0  0
    1.6065   -5.1522    8.1216 H   0  0  0  0  0
    1.9679   -7.6062    8.1413 H   0  0  0  0  0
    3.6991   -8.6251    6.6813 H   0  0  0  0  0
    5.1042   -7.1680    5.2263 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5 16  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 43  1  0  0  0
 12 44  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 45  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 23  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 48  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3907299

>  <PubChem CID>
117903466

>  <Formula>
C23H20FN3O4

>  <Molecular Weight>
421.428000

>  <IUPAC Name>
4-[[cyclopropylmethyl-[5-(2-fluorophenoxy)pyrimidine-2-carbonyl]amino]methyl]benzoic acid

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1CN(CC2=CC=C(C=C2)C(=O)O)C(=O)C3=NC=C(C=N3)OC4=CC=CC=C4F

>  <Isomeric SMILES>
C1CC1CN(CC2=CC=C(C=C2)C(=O)O)C(=O)C3=NC=C(C=N3)OC4=CC=CC=C4F

>  <InChI Std. ID>
InChI=1S/C23H20FN3O4/c24-19-3-1-2-4-20(19)31-18-11-25-21(26-12-18)22(28)27(13-15-5-6-15)14-16-7-9-17(10-8-16)23(29)30/h1-4,7-12,15H,5-6,13-14H2,(H,29,30)

>  <InChI Key>
TXROCRKOYMGIGD-UHFFFAOYSA-N

