
 CHEMBL2313295

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.0255   -2.0099   -0.8564 C   0  0  0  0  0
    2.3315   -1.4195   -0.6301 N   0  0  0  0  0
    2.6780   -0.0779   -0.7122 C   0  0  0  0  0
    4.0484   -0.0029   -0.5038 C   0  0  0  0  0
    4.5215   -1.3067   -0.2587 C   0  0  0  0  0
    3.4555   -2.1601   -0.3247 C   0  0  0  0  0
    3.5759   -3.5707   -0.0974 C   0  0  0  0  0
    2.6134   -4.3342   -0.0814 O   0  0  0  0  0
    4.8906   -3.9877    0.1232 N   0  0  0  0  0
    6.0020   -3.1403    0.2556 C   0  0  0  0  0
    7.1110   -3.5834    0.5656 O   0  0  0  0  0
    5.7943   -1.7738    0.0302 N   0  0  0  0  0
    6.9190   -0.8571    0.1391 C   0  0  0  0  0
    5.1035   -5.4024    0.3581 C   0  0  0  0  0
    1.6966    0.9215   -0.9565 C   0  0  0  0  0
    2.0248    2.0858   -1.5409 C   0  0  0  0  0
    1.0667    3.1642   -1.8341 C   0  0  0  0  0
    1.2855    3.9714   -2.9602 C   0  0  0  0  0
    0.4191    5.0330   -3.2743 C   0  0  0  0  0
   -0.6768    5.2849   -2.4366 C   0  0  0  0  0
   -0.8944    4.4999   -1.3058 C   0  0  0  0  0
   -0.0232    3.4514   -1.0028 C   0  0  0  0  0
    0.6527    5.8982   -4.4876 C   0  0  0  0  0
   -0.3869    5.8550   -5.3663 F   0  0  0  0  0
    0.8151    7.2119   -4.1661 F   0  0  0  0  0
    1.7593    5.5511   -5.2023 F   0  0  0  0  0
    1.1384   -2.8700   -1.5212 H   0  0  0  0  0
    0.3558   -1.3001   -1.3427 H   0  0  0  0  0
    0.6173   -2.3120    0.1110 H   0  0  0  0  0
    4.6300    0.9094   -0.5024 H   0  0  0  0  0
    7.8645   -1.3806    0.3022 H   0  0  0  0  0
    6.7446   -0.1817    0.9825 H   0  0  0  0  0
    7.0017   -0.2778   -0.7860 H   0  0  0  0  0
    6.1038   -5.7094    0.0389 H   0  0  0  0  0
    4.3675   -6.0075   -0.1797 H   0  0  0  0  0
    5.0004   -5.5910    1.4314 H   0  0  0  0  0
    0.6673    0.7340   -0.6662 H   0  0  0  0  0
    3.0458    2.2731   -1.8650 H   0  0  0  0  0
    2.1376    3.7702   -3.6096 H   0  0  0  0  0
   -1.3613    6.1018   -2.6611 H   0  0  0  0  0
   -1.7392    4.7079   -0.6533 H   0  0  0  0  0
   -0.2033    2.8713   -0.1008 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 15  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 12  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2313295

>  <PubChem CID>
71563047

>  <Formula>
C18H16F3N3O2

>  <Molecular Weight>
363.340000

>  <IUPAC Name>
1,3,5-trimethyl-6-[(E)-2-[3-(trifluoromethyl)phenyl]ethenyl]pyrrolo[3,2-d]pyrimidine-2,4-dione

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C(=CC2=C1C(=O)N(C(=O)N2C)C)C=CC3=CC(=CC=C3)C(F)(F)F

>  <Isomeric SMILES>
CN1C(=CC2=C1C(=O)N(C(=O)N2C)C)/C=C/C3=CC(=CC=C3)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C18H16F3N3O2/c1-22-13(8-7-11-5-4-6-12(9-11)18(19,20)21)10-14-15(22)16(25)24(3)17(26)23(14)2/h4-10H,1-3H3/b8-7+

>  <InChI Key>
ABSJQRQXPUIGHS-BQYQJAHWSA-N

