
 CGS-12066A maleate salt

 53 55  0  0  0  0  0  0  0  0999 V2000
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    2.7872    0.4474   -0.6697 N   0  0  0  0  0
    3.4729   -0.8154   -1.1180 C   0  0  0  0  0
    2.9747   -1.4198   -2.4512 C   0  0  0  0  0
    3.0523   -0.4252   -3.5403 N   0  0  0  0  0
    2.2976    0.7956   -3.1864 C   0  0  0  0  0
    2.7694    1.3846   -1.8382 C   0  0  0  0  0
    4.2649   -0.2819   -4.2212 C   0  0  0  0  0
    4.8776    0.8760   -4.2025 N   0  0  0  0  0
    6.1229    1.0459   -4.8351 C   0  0  0  0  0
    6.7794    0.0224   -5.5296 C   0  0  0  0  0
    8.0218    0.2284   -6.1347 C   0  0  0  0  0
    8.6236    1.4855   -6.0402 C   0  0  0  0  0
    7.9913    2.5314   -5.3489 C   0  0  0  0  0
    6.7409    2.2954   -4.7510 C   0  0  0  0  0
    8.6274    3.8937   -5.2346 C   0  0  0  0  0
    7.8471    4.8810   -5.7551 F   0  0  0  0  0
    8.8718    4.2503   -3.9433 F   0  0  0  0  0
    9.8249    3.9897   -5.8786 F   0  0  0  0  0
    6.0993   -1.2052   -5.5825 N   0  0  0  0  0
    4.8757   -1.3699   -4.9707 C   0  0  0  0  0
    4.4274   -2.6430   -5.2761 C   0  0  0  0  0
    5.4326   -3.2829   -6.0386 C   0  0  0  0  0
    6.4580   -2.3771   -6.2049 C   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.2625    1.6016   -0.2975 C   0  0  0  0  0
   -1.1313    1.7064   -0.7458 C   0  0  0  0  0
   -1.8795    0.7866   -1.0027 O   0  0  0  0  0
   -1.5021    2.9920   -0.8106 O   0  0  0  0  0
    2.1035    0.1737    1.6158 C   0  0  0  0  0
    2.4710   -0.7488    2.3205 O   0  0  0  0  0
    2.2096    1.4911    1.9148 O   0  0  0  0  0
    0.1709    0.3451    1.2931 H   0  0  0  0  0
    1.4332   -1.4792    0.2929 H   0  0  0  0  0
    0.3072   -0.3696   -1.3533 H   0  0  0  0  0
    3.4385   -1.5721   -0.3273 H   0  0  0  0  0
    4.5382   -0.5717   -1.2283 H   0  0  0  0  0
    3.5693   -2.3102   -2.6772 H   0  0  0  0  0
    1.9378   -1.7603   -2.3536 H   0  0  0  0  0
    2.3926    1.5493   -3.9777 H   0  0  0  0  0
    1.2319    0.5477   -3.1418 H   0  0  0  0  0
    3.8053    1.7280   -1.9571 H   0  0  0  0  0
    2.2212    2.3025   -1.6168 H   0  0  0  0  0
    8.5361   -0.5585   -6.6773 H   0  0  0  0  0
    9.5931    1.6470   -6.5107 H   0  0  0  0  0
    6.2369    3.0930   -4.2070 H   0  0  0  0  0
    3.4748   -3.0637   -4.9825 H   0  0  0  0  0
    5.4085   -4.2900   -6.4349 H   0  0  0  0  0
    7.3946   -2.4798   -6.7335 H   0  0  0  0  0
   -0.1678   -0.9905    0.1998 H   0  0  0  0  0
    0.7946    2.4823    0.0606 H   0  0  0  0  0
   -2.4417    2.9660   -1.0874 H   0  0  0  0  0
    2.7921    1.5080    2.7004 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  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 42  1  0  0  0
  7 43  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 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 15 46  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 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 25 30  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 52  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 53  1  0  0  0
M  END

>  <Chemical Name>
CGS-12066A maleate salt

>  <PubChem CID>
123945

>  <Formula>
C21H21F3N4O4

>  <Molecular Weight>
450.418000

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

>  <XlogP>
2.554

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
10

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

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

>  <InChI Std. ID>
InChI=1S/C17H17F3N4.C4H4O4/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;5-3(6)1-2-4(7)8/h2-6,11H,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)

>  <InChI Key>
ZBPAHEUAJMCLRD-UHFFFAOYSA-N

