
 CHEMBL1472919

 60 63  0  0  0  0  0  0  0  0999 V2000
    0.6389    2.0389    0.6315 C   0  0  0  0  0
    1.7975    2.4829    1.5220 C   0  0  0  0  0
    1.4163    2.4077    2.9955 C   0  0  0  0  0
    2.9772    1.6612    1.2621 N   0  0  0  0  0
    3.9128    1.8317    0.2750 C   0  0  0  0  0
    4.6461    0.8900   -0.0180 O   0  0  0  0  0
    4.0381    3.2099   -0.3593 C   0  0  0  0  0
    4.7789    3.1818   -1.6981 C   0  0  0  0  0
    4.7808    4.5796   -2.3184 C   0  0  0  0  0
    5.3798    5.6592   -1.3965 C   0  0  0  0  0
    4.7783    5.5849    0.0193 C   0  0  0  0  0
    4.7526    4.1718    0.5966 C   0  0  0  0  0
    6.9265    5.6241   -1.3425 C   0  0  0  0  0
    7.5413    5.9129   -2.6399 N   0  0  0  0  0
    8.0888    4.8375   -3.3495 C   0  0  0  0  0
    8.1112    3.6907   -2.9099 O   0  0  0  0  0
    8.5985    5.2081   -4.6387 C   0  0  0  0  0
    8.5898    6.4897   -5.1203 C   0  0  0  0  0
    9.1334    6.5467   -6.4386 C   0  0  0  0  0
    9.5431    5.3076   -6.8874 C   0  0  0  0  0
    9.2651    4.0850   -5.7238 S   0  0  0  0  0
    8.0768    7.5251   -4.3347 N   0  0  0  0  0
    7.5292    7.2464   -3.0741 C   0  0  0  0  0
    7.0403    8.1394   -2.3746 O   0  0  0  0  0
    8.1052    8.9252   -4.7630 C   0  0  0  0  0
    9.3455    9.6513   -4.2820 C   0  0  0  0  0
   10.5121    9.6839   -5.0621 C   0  0  0  0  0
   11.6593   10.3279   -4.5941 C   0  0  0  0  0
   11.6443   10.9388   -3.3467 C   0  0  0  0  0
   10.5026   10.9208   -2.5575 C   0  0  0  0  0
    9.3550   10.2782   -3.0239 C   0  0  0  0  0
   12.7474   11.5526   -2.8992 F   0  0  0  0  0
    0.9111    2.0998   -0.4278 H   0  0  0  0  0
   -0.2405    2.6716    0.7905 H   0  0  0  0  0
    0.3551    1.0011    0.8388 H   0  0  0  0  0
    2.0248    3.5271    1.2914 H   0  0  0  0  0
    1.1828    1.3815    3.2980 H   0  0  0  0  0
    0.5433    3.0351    3.2039 H   0  0  0  0  0
    2.2422    2.7599    3.6232 H   0  0  0  0  0
    2.9602    0.7046    1.5986 H   0  0  0  0  0
    3.0263    3.5760   -0.5690 H   0  0  0  0  0
    4.2876    2.4809   -2.3838 H   0  0  0  0  0
    5.8052    2.8196   -1.5665 H   0  0  0  0  0
    5.2920    4.5565   -3.2860 H   0  0  0  0  0
    3.7415    4.8581   -2.5394 H   0  0  0  0  0
    5.0835    6.6306   -1.8123 H   0  0  0  0  0
    5.3192    6.2514    0.7014 H   0  0  0  0  0
    3.7467    5.9586   -0.0201 H   0  0  0  0  0
    5.7765    3.8231    0.7839 H   0  0  0  0  0
    4.2603    4.1925    1.5754 H   0  0  0  0  0
    7.2767    4.6621   -0.9547 H   0  0  0  0  0
    7.2798    6.3855   -0.6350 H   0  0  0  0  0
    9.2237    7.4347   -7.0494 H   0  0  0  0  0
    9.9882    5.0587   -7.8414 H   0  0  0  0  0
    7.2141    9.4440   -4.3864 H   0  0  0  0  0
    8.0274    8.9866   -5.8546 H   0  0  0  0  0
   10.5417    9.2082   -6.0383 H   0  0  0  0  0
   12.5648   10.3532   -5.1918 H   0  0  0  0  0
   10.5117   11.4004   -1.5840 H   0  0  0  0  0
    8.4668   10.2636   -2.3938 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 23  1  0  0  0
 14 15  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 22  1  0  0  0
 19 20  2  0  0  0
 19 53  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 55  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1472919

>  <PubChem CID>
16027199

>  <Formula>
C24H28FN3O3S

>  <Molecular Weight>
457.564000

>  <IUPAC Name>
4-[[1-[(4-fluorophenyl)methyl]-2,4-dioxothieno[3,2-d]pyrimidin-3-yl]methyl]-N-propan-2-ylcyclohexane-1-carboxamide

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)NC(=O)C1CCC(CC1)CN2C(=O)C3=C(C=CS3)N(C2=O)CC4=CC=C(C=C4)F

>  <Isomeric SMILES>
CC(C)NC(=O)C1CCC(CC1)CN2C(=O)C3=C(C=CS3)N(C2=O)CC4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C24H28FN3O3S/c1-15(2)26-22(29)18-7-3-16(4-8-18)14-28-23(30)21-20(11-12-32-21)27(24(28)31)13-17-5-9-19(25)10-6-17/h5-6,9-12,15-16,18H,3-4,7-8,13-14H2,1-2H3,(H,26,29)

>  <InChI Key>
AAUVVYKJLJHPRY-UHFFFAOYSA-N

