
 CGS 12066B

 41 44  0  0  0  0  0  0  0  0999 V2000
    0.6515    1.5444   -1.0553 C   0  0  0  0  0
    0.9568    0.7335   -2.2315 N   0  0  0  0  0
    1.3638    1.5664   -3.3843 C   0  0  0  0  0
    2.7771    2.1891   -3.2842 C   0  0  0  0  0
    3.7963    1.1577   -3.0088 N   0  0  0  0  0
    3.4453    0.3385   -1.8310 C   0  0  0  0  0
    2.0245   -0.2565   -1.9544 C   0  0  0  0  0
    4.4427    0.5461   -4.0817 C   0  0  0  0  0
    4.3679   -0.7537   -4.2196 N   0  0  0  0  0
    4.9960   -1.4004   -5.3004 C   0  0  0  0  0
    5.7330   -0.7228   -6.2807 C   0  0  0  0  0
    6.3418   -1.4016   -7.3390 C   0  0  0  0  0
    6.2117   -2.7897   -7.4196 C   0  0  0  0  0
    5.4797   -3.4975   -6.4527 C   0  0  0  0  0
    4.8756   -2.7878   -5.4001 C   0  0  0  0  0
    5.3337   -4.9967   -6.5218 C   0  0  0  0  0
    5.8271   -5.6216   -5.4171 F   0  0  0  0  0
    4.0350   -5.3917   -6.6279 F   0  0  0  0  0
    5.9796   -5.5565   -7.5836 F   0  0  0  0  0
    5.8303    0.6678   -6.1120 N   0  0  0  0  0
    5.2279    1.2998   -5.0476 C   0  0  0  0  0
    5.5814    2.6365   -5.1030 C   0  0  0  0  0
    6.3649    2.8270   -6.2646 C   0  0  0  0  0
    6.4963    1.5980   -6.8744 C   0  0  0  0  0
    0.3136    0.9066   -0.2305 H   0  0  0  0  0
   -0.1726    2.2333   -1.2722 H   0  0  0  0  0
    1.5013    2.1353   -0.7000 H   0  0  0  0  0
    0.6257    2.3606   -3.5503 H   0  0  0  0  0
    1.3250    0.9346   -4.2814 H   0  0  0  0  0
    2.9837    2.7273   -4.2145 H   0  0  0  0  0
    2.8063    2.9354   -2.4816 H   0  0  0  0  0
    4.1771   -0.4640   -1.6775 H   0  0  0  0  0
    3.5077    0.9725   -0.9384 H   0  0  0  0  0
    2.0130   -0.9927   -2.7683 H   0  0  0  0  0
    1.7834   -0.8206   -1.0448 H   0  0  0  0  0
    6.9180   -0.8844   -8.0997 H   0  0  0  0  0
    6.6891   -3.3208   -8.2429 H   0  0  0  0  0
    4.3023   -3.3195   -4.6417 H   0  0  0  0  0
    5.3062    3.3931   -4.3800 H   0  0  0  0  0
    6.7986    3.7558   -6.6130 H   0  0  0  0  0
    7.0280    1.3242   -7.7739 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  6 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 21  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 38  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
M  END

>  <Chemical Name>
CGS 12066B

>  <PubChem CID>
2689

>  <Formula>
C17H17F3N4

>  <Molecular Weight>
334.346000

>  <IUPAC Name>
4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4

>  <Isomeric SMILES>
CN1CCN(CC1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4

>  <InChI Std. ID>
InChI=1S/C17H17F3N4/c1-22-7-9-23(10-8-22)16-15-3-2-6-24(15)14-5-4-12(17(18,19)20)11-13(14)21-16/h2-6,11H,7-10H2,1H3

>  <InChI Key>
LXFHSCDLMBZYKY-UHFFFAOYSA-N

