
 CHEMBL28178

 38 41  0  0  0  0  0  0  0  0999 V2000
   -2.1559   -1.3705    2.0975 C   0  0  0  0  0
   -1.9526   -2.3102    0.8870 C   0  0  0  0  0
   -1.6731   -1.5384   -0.3399 N   0  0  0  0  0
   -0.5496   -0.5969   -0.1481 C   0  0  0  0  0
   -0.7768    0.3108    1.0799 C   0  0  0  0  0
   -1.0215   -0.4507    2.3248 N   0  0  0  0  0
   -2.7460   -1.1409   -1.1370 C   0  0  0  0  0
   -2.9384    0.1349   -1.3634 N   0  0  0  0  0
   -4.0251    0.5714   -2.1434 C   0  0  0  0  0
   -4.9502   -0.3001   -2.7320 C   0  0  0  0  0
   -6.0175    0.1738   -3.4991 C   0  0  0  0  0
   -6.1658    1.5509   -3.6781 C   0  0  0  0  0
   -5.2571    2.4503   -3.0976 C   0  0  0  0  0
   -4.1915    1.9449   -2.3326 C   0  0  0  0  0
   -5.4043    3.9402   -3.2779 C   0  0  0  0  0
   -5.5693    4.5961   -2.0962 F   0  0  0  0  0
   -4.3170    4.5051   -3.8722 F   0  0  0  0  0
   -6.4722    4.2907   -4.0489 F   0  0  0  0  0
   -4.7212   -1.6676   -2.5090 N   0  0  0  0  0
   -3.6534   -2.0967   -1.7532 C   0  0  0  0  0
   -3.6460   -3.4800   -1.7909 C   0  0  0  0  0
   -4.7727   -3.8964   -2.5368 C   0  0  0  0  0
   -5.4240   -2.7585   -2.9625 C   0  0  0  0  0
   -3.0721   -0.7816    1.9633 H   0  0  0  0  0
   -2.2987   -1.9742    3.0007 H   0  0  0  0  0
   -2.8378   -2.9441    0.7814 H   0  0  0  0  0
   -1.1056   -2.9800    1.0795 H   0  0  0  0  0
    0.3672   -1.1823   -0.0010 H   0  0  0  0  0
   -0.3828    0.0094   -1.0465 H   0  0  0  0  0
    0.1067    0.9410    1.2286 H   0  0  0  0  0
   -1.6203    0.9889    0.9061 H   0  0  0  0  0
   -0.1914   -1.0083    2.5250 H   0  0  0  0  0
   -6.7354   -0.4951   -3.9627 H   0  0  0  0  0
   -6.9975    1.9218   -4.2764 H   0  0  0  0  0
   -3.4774    2.6271   -1.8734 H   0  0  0  0  0
   -2.9046   -4.1203   -1.3316 H   0  0  0  0  0
   -5.0714   -4.9145   -2.7526 H   0  0  0  0  0
   -6.3154   -2.6545   -3.5640 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 35  1  0  0  0
 15 18  1  0  0  0
 15 17  1  0  0  0
 15 16  1  0  0  0
 19 20  1  0  0  0
 19 23  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 36  1  0  0  0
 22 23  2  0  0  0
 22 37  1  0  0  0
 23 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL28178

>  <PubChem CID>
10805623

>  <Formula>
C16H15F3N4

>  <Molecular Weight>
320.319000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCN1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1)C2=NC3=C(C=CC(=C3)C(F)(F)F)N4C2=CC=C4

>  <InChI Std. ID>
InChI=1S/C16H15F3N4/c17-16(18,19)11-3-4-13-12(10-11)21-15(14-2-1-7-23(13)14)22-8-5-20-6-9-22/h1-4,7,10,20H,5-6,8-9H2

>  <InChI Key>
BLPNNGLJLMTUHN-UHFFFAOYSA-N

