
 CVT-6883

 53 56  0  0  0  0  0  0  0  0999 V2000
    0.9789    1.3324   -1.6066 C   0  0  0  0  0
    2.4958    1.3359   -1.5209 C   0  0  0  0  0
    2.9779    1.2080   -0.0738 C   0  0  0  0  0
    4.4350    1.2136    0.0027 N   0  0  0  0  0
    5.0832   -0.0160   -0.1534 C   0  0  0  0  0
    4.5209   -1.0906   -0.3320 O   0  0  0  0  0
    6.4927    0.1005   -0.0999 C   0  0  0  0  0
    7.1512    1.2759    0.0645 C   0  0  0  0  0
    8.5009    1.0984    0.0755 N   0  0  0  0  0
    8.6736   -0.1943   -0.1412 C   0  0  0  0  0
    7.4648   -0.8450   -0.2290 N   0  0  0  0  0
    9.9917   -0.8363   -0.3189 C   0  0  0  0  0
   10.2370   -2.1304   -0.7125 C   0  0  0  0  0
   11.5978   -2.2171   -0.8530 N   0  0  0  0  0
   12.2486   -1.1008   -0.4603 N   0  0  0  0  0
   11.2597   -0.2479   -0.1711 C   0  0  0  0  0
   12.3404   -3.3328   -1.4232 C   0  0  0  0  0
   12.4529   -3.1824   -2.9226 C   0  0  0  0  0
   13.4694   -2.3866   -3.4773 C   0  0  0  0  0
   13.5594   -2.1894   -4.8641 C   0  0  0  0  0
   12.6078   -2.7964   -5.6972 C   0  0  0  0  0
   11.5916   -3.5840   -5.1565 C   0  0  0  0  0
   11.5140   -3.7770   -3.7772 C   0  0  0  0  0
   14.6479   -1.3332   -5.4644 C   0  0  0  0  0
   15.4124   -2.0215   -6.3585 F   0  0  0  0  0
   14.1544   -0.2619   -6.1453 F   0  0  0  0  0
   15.5179   -0.8263   -4.5473 F   0  0  0  0  0
    6.4756    2.4685    0.1616 N   0  0  0  0  0
    5.0762    2.4655    0.1317 C   0  0  0  0  0
    4.4284    3.5138    0.2057 O   0  0  0  0  0
    7.1960    3.7298    0.2922 C   0  0  0  0  0
    7.4156    4.1114    1.7470 C   0  0  0  0  0
    0.6584    1.4167   -2.6498 H   0  0  0  0  0
    0.5530    2.1740   -1.0512 H   0  0  0  0  0
    0.5649    0.4050   -1.1981 H   0  0  0  0  0
    2.8817    2.2611   -1.9649 H   0  0  0  0  0
    2.8925    0.5098   -2.1230 H   0  0  0  0  0
    2.5975    0.2769    0.3631 H   0  0  0  0  0
    2.5741    2.0293    0.5293 H   0  0  0  0  0
    7.3241   -1.8331   -0.3877 H   0  0  0  0  0
    9.5916   -2.9564   -0.9721 H   0  0  0  0  0
   11.5002    0.7638    0.1307 H   0  0  0  0  0
   11.8167   -4.2573   -1.1544 H   0  0  0  0  0
   13.3287   -3.3648   -0.9503 H   0  0  0  0  0
   14.1867   -1.8969   -2.8160 H   0  0  0  0  0
   12.6538   -2.6486   -6.7755 H   0  0  0  0  0
   10.8542   -4.0412   -5.8123 H   0  0  0  0  0
   10.7062   -4.3851   -3.3759 H   0  0  0  0  0
    6.6262    4.5220   -0.2071 H   0  0  0  0  0
    8.1569    3.6569   -0.2303 H   0  0  0  0  0
    6.4623    4.2224    2.2736 H   0  0  0  0  0
    7.9557    5.0610    1.8124 H   0  0  0  0  0
    8.0005    3.3479    2.2701 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  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 29  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8 28  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 49  1  0  0  0
 31 50  1  0  0  0
 32 51  1  0  0  0
 32 52  1  0  0  0
 32 53  1  0  0  0
M  END

>  <Chemical Name>
CVT-6883

>  <PubChem CID>
11270783

>  <Formula>
C21H21F3N6O2

>  <Molecular Weight>
446.434000

>  <IUPAC Name>
3-ethyl-1-propyl-8-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]-7H-purine-2,6-dione

>  <XlogP>
4.200

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN1C(=O)C2=C(N=C(N2)C3=CN(N=C3)CC4=CC(=CC=C4)C(F)(F)F)N(C1=O)CC

>  <Isomeric SMILES>
CCCN1C(=O)C2=C(N=C(N2)C3=CN(N=C3)CC4=CC(=CC=C4)C(F)(F)F)N(C1=O)CC

>  <InChI Std. ID>
InChI=1S/C21H21F3N6O2/c1-3-8-30-19(31)16-18(29(4-2)20(30)32)27-17(26-16)14-10-25-28(12-14)11-13-6-5-7-15(9-13)21(22,23)24/h5-7,9-10,12H,3-4,8,11H2,1-2H3,(H,26,27)

>  <InChI Key>
KOYXXLLNCXWUNF-UHFFFAOYSA-N

