
 CHEMBL1774043

 72 77  0  0  0  0  0  0  0  0999 V2000
    1.3011    0.4608    1.8697 C   0  0  0  0  0
    2.6742    0.3512    1.2757 C   0  0  0  0  0
    3.5844   -0.5880    1.7727 C   0  0  0  0  0
    4.8668   -0.6847    1.2284 C   0  0  0  0  0
    5.2783    0.1299    0.1671 C   0  0  0  0  0
    4.3593    1.0851   -0.3078 C   0  0  0  0  0
    3.0763    1.1961    0.2379 C   0  0  0  0  0
    6.6253    0.0471   -0.4241 C   0  0  0  0  0
    7.2504    1.2567   -0.4318 N   0  0  0  0  0
    8.5032    1.3082   -0.9195 C   0  0  0  0  0
    9.1620    0.2604   -1.4367 N   0  0  0  0  0
    8.4949   -0.9102   -1.4400 C   0  0  0  0  0
    7.2088   -1.1114   -0.9477 C   0  0  0  0  0
    6.5820   -2.4466   -1.0536 C   0  0  0  0  0
    7.2959   -3.6053   -0.6972 C   0  0  0  0  0
    6.7355   -4.8791   -0.8391 C   0  0  0  0  0
    5.4449   -5.0348   -1.3392 C   0  0  0  0  0
    4.7108   -3.9019   -1.6788 C   0  0  0  0  0
    5.2792   -2.6250   -1.5495 C   0  0  0  0  0
    5.0124   -6.3279   -1.4309 O   0  0  0  0  0
    3.8899   -6.5594   -2.2741 C   0  0  0  0  0
    9.1717    2.6599   -1.0272 C   0  0  0  0  0
    9.9117    2.8681   -1.9929 O   0  0  0  0  0
    8.9466    3.6649   -0.0718 N   0  0  0  0  0
    9.2814    5.0489   -0.4199 C   0  0  0  0  0
    7.9987    5.8500   -0.7337 C   0  0  0  0  0
    7.0172    5.7459    0.3832 N   0  0  0  0  0
    6.7399    4.3486    0.8052 C   0  0  0  0  0
    8.0460    3.5761    1.0874 C   0  0  0  0  0
    7.0060    6.7880    1.3075 C   0  0  0  0  0
    7.1543    6.6022    2.6856 C   0  0  0  0  0
    7.1098    7.6637    3.6101 C   0  0  0  0  0
    7.2733    7.3968    4.9805 C   0  0  0  0  0
    7.2111    8.4149    5.9282 C   0  0  0  0  0
    6.9735    9.7182    5.5182 C   0  0  0  0  0
    6.8099   10.0002    4.1593 C   0  0  0  0  0
    6.8903    8.9901    3.1665 C   0  0  0  0  0
    6.7439    9.1887    1.7688 C   0  0  0  0  0
    6.7938    8.1016    0.8751 C   0  0  0  0  0
    6.4929   10.5063    1.1347 C   0  0  0  0  0
    5.7978   10.6981    0.1524 O   0  0  0  0  0
    7.2135   11.5043    1.6709 O   0  0  0  0  0
    5.7149   -1.5751    1.7651 F   0  0  0  0  0
    0.7945   -0.5086    1.8332 H   0  0  0  0  0
    0.6830    1.1787    1.3200 H   0  0  0  0  0
    1.3657    0.7964    2.9095 H   0  0  0  0  0
    3.3108   -1.2493    2.5905 H   0  0  0  0  0
    4.6463    1.7589   -1.1145 H   0  0  0  0  0
    2.3978    1.9506   -0.1561 H   0  0  0  0  0
    9.0518   -1.7244   -1.9002 H   0  0  0  0  0
    8.3070   -3.5355   -0.2996 H   0  0  0  0  0
    7.3160   -5.7571   -0.5655 H   0  0  0  0  0
    3.6914   -3.9722   -2.0431 H   0  0  0  0  0
    4.6794   -1.7698   -1.8543 H   0  0  0  0  0
    3.7456   -7.6419   -2.3477 H   0  0  0  0  0
    4.0685   -6.1771   -3.2846 H   0  0  0  0  0
    2.9789   -6.1319   -1.8449 H   0  0  0  0  0
    9.9621    5.0900   -1.2771 H   0  0  0  0  0
    9.8043    5.4854    0.4390 H   0  0  0  0  0
    8.2675    6.8857   -0.9676 H   0  0  0  0  0
    7.5254    5.4353   -1.6327 H   0  0  0  0  0
    6.0644    4.3092    1.6670 H   0  0  0  0  0
    6.2067    3.8618   -0.0203 H   0  0  0  0  0
    8.5809    4.0341    1.9275 H   0  0  0  0  0
    7.8490    2.5471    1.3844 H   0  0  0  0  0
    7.3201    5.6027    3.0757 H   0  0  0  0  0
    7.4499    6.3795    5.3254 H   0  0  0  0  0
    7.3409    8.1882    6.9830 H   0  0  0  0  0
    6.9141   10.5193    6.2499 H   0  0  0  0  0
    6.6149   11.0347    3.8879 H   0  0  0  0  0
    6.6266    8.2884   -0.1857 H   0  0  0  0  0
    6.9932   12.2780    1.1105 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  4  5  2  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 48  1  0  0  0
  7 49  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 16 17  2  0  0  0
 16 52  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 53  1  0  0  0
 19 54  1  0  0  0
 20 21  1  0  0  0
 21 55  1  0  0  0
 21 56  1  0  0  0
 21 57  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 25 59  1  0  0  0
 26 27  1  0  0  0
 26 60  1  0  0  0
 26 61  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  1  0  0  0
 28 62  1  0  0  0
 28 63  1  0  0  0
 29 64  1  0  0  0
 29 65  1  0  0  0
 30 39  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 66  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 34 35  2  0  0  0
 34 68  1  0  0  0
 35 36  1  0  0  0
 35 69  1  0  0  0
 36 37  2  0  0  0
 36 70  1  0  0  0
 37 38  1  0  0  0
 38 39  2  0  0  0
 38 40  1  0  0  0
 39 71  1  0  0  0
 40 42  1  0  0  0
 40 41  2  0  0  0
 42 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1774043

>  <PubChem CID>
46869398

>  <Formula>
C34H29FN4O4

>  <Molecular Weight>
576.628000

>  <IUPAC Name>
3-[4-[4-(2-fluoro-4-methylphenyl)-5-(4-methoxyphenyl)pyrimidine-2-carbonyl]piperazin-1-yl]naphthalene-1-carboxylic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC(=C(C=C1)C2=NC(=NC=C2C3=CC=C(C=C3)OC)C(=O)N4CCN(CC4)C5=CC6=CC=CC=C6C(=C5)C(=O)O)F

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)C2=NC(=NC=C2C3=CC=C(C=C3)OC)C(=O)N4CCN(CC4)C5=CC6=CC=CC=C6C(=C5)C(=O)O)F

>  <InChI Std. ID>
InChI=1S/C34H29FN4O4/c1-21-7-12-27(30(35)17-21)31-29(22-8-10-25(43-2)11-9-22)20-36-32(37-31)33(40)39-15-13-38(14-16-39)24-18-23-5-3-4-6-26(23)28(19-24)34(41)42/h3-12,17-20H,13-16H2,1-2H3,(H,41,42)

>  <InChI Key>
SLFCKQWVMXDHDU-UHFFFAOYSA-N

