
 CHEMBL3718562

 53 57  0  0  0  0  0  0  0  0999 V2000
    6.9848   -0.0317    2.7689 C   0  0  0  0  0
    7.7526    1.1072    2.1639 C   0  0  0  0  0
    6.7818    0.3282    1.3237 C   0  0  0  0  0
    5.5180    0.9261    0.8785 N   0  0  0  0  0
    4.4990    0.0422    0.4192 C   0  0  0  0  0
    4.6608   -1.2943    0.5884 N   0  0  0  0  0
    3.6833   -2.0973    0.1433 C   0  0  0  0  0
    2.5259   -1.5745   -0.4715 C   0  0  0  0  0
    1.5331   -2.4365   -0.9141 C   0  0  0  0  0
    1.6643   -3.8192   -0.7750 C   0  0  0  0  0
    2.8104   -4.3413   -0.1789 C   0  0  0  0  0
    3.8073   -3.4746    0.2773 C   0  0  0  0  0
    0.6278   -4.6897   -1.2488 C   0  0  0  0  0
   -0.2081   -5.3916   -1.6363 N   0  0  0  0  0
    2.3582   -0.2573   -0.6443 N   0  0  0  0  0
    3.3246    0.5733   -0.1869 C   0  0  0  0  0
    3.1536    1.9855   -0.3534 N   0  0  0  0  0
    2.7335    2.5726    0.9488 C   0  0  0  0  0
    2.4685    4.0854    0.7990 C   0  0  0  0  0
    1.4435    4.3832   -0.2588 N   0  0  0  0  0
    1.8657    3.7668   -1.5587 C   0  0  0  0  0
    2.1683    2.2621   -1.4342 C   0  0  0  0  0
   -0.1677    4.1320    0.2430 S   0  0  0  0  0
   -0.4537    2.7170    0.1681 O   0  0  0  0  0
   -0.3705    4.8656    1.4736 O   0  0  0  0  0
   -1.1198    4.9517   -1.0092 C   0  0  0  0  0
   -0.9900    6.3349   -1.1556 C   0  0  0  0  0
   -1.7598    6.9860   -2.1150 C   0  0  0  0  0
   -2.6524    6.2712   -2.9166 C   0  0  0  0  0
   -2.7805    4.8893   -2.7596 C   0  0  0  0  0
   -2.0140    4.2239   -1.8026 C   0  0  0  0  0
   -1.6136    8.6884   -2.3136 Cl  0  0  0  0  0
    7.5090   -0.9550    2.9839 H   0  0  0  0  0
    6.1886    0.2005    3.4659 H   0  0  0  0  0
    8.8107    0.9590    1.9821 H   0  0  0  0  0
    7.4856    2.1120    2.4656 H   0  0  0  0  0
    7.2184   -0.3373    0.5812 H   0  0  0  0  0
    5.5880    1.6728    0.1875 H   0  0  0  0  0
    0.6429   -2.0113   -1.3750 H   0  0  0  0  0
    2.9396   -5.4159   -0.0634 H   0  0  0  0  0
    4.7028   -3.8788    0.7446 H   0  0  0  0  0
    3.5198    2.4485    1.7018 H   0  0  0  0  0
    1.8337    2.0711    1.3262 H   0  0  0  0  0
    2.1641    4.5192    1.7571 H   0  0  0  0  0
    3.3959    4.5982    0.5128 H   0  0  0  0  0
    1.1079    3.9383   -2.3292 H   0  0  0  0  0
    2.7666    4.2961   -1.8948 H   0  0  0  0  0
    1.2248    1.7308   -1.2724 H   0  0  0  0  0
    2.5808    1.9171   -2.3911 H   0  0  0  0  0
   -0.3047    6.8931   -0.5224 H   0  0  0  0  0
   -3.2567    6.7864   -3.6595 H   0  0  0  0  0
   -3.4848    4.3351   -3.3765 H   0  0  0  0  0
   -2.1297    3.1493   -1.6740 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5 16  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 15  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 12 41  1  0  0  0
 13 14  3  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 22  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 26  1  0  0  0
 23 25  2  0  0  0
 23 24  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 51  1  0  0  0
 30 31  2  0  0  0
 30 52  1  0  0  0
 31 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718562

>  <PubChem CID>
90037349

>  <Formula>
C22H21ClN6O2S

>  <Molecular Weight>
468.960000

>  <IUPAC Name>
3-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(cyclopropylamino)quinoxaline-6-carbonitrile

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC1NC2=NC3=C(C=C(C=C3)C#N)N=C2N4CCN(CC4)S(=O)(=O)C5=CC(=CC=C5)Cl

>  <Isomeric SMILES>
C1CC1NC2=NC3=C(C=C(C=C3)C#N)N=C2N4CCN(CC4)S(=O)(=O)C5=CC(=CC=C5)Cl

>  <InChI Std. ID>
InChI=1S/C22H21ClN6O2S/c23-16-2-1-3-18(13-16)32(30,31)29-10-8-28(9-11-29)22-21(25-17-5-6-17)26-19-7-4-15(14-24)12-20(19)27-22/h1-4,7,12-13,17H,5-6,8-11H2,(H,25,26)

>  <InChI Key>
FDCAENSKBNYNEH-UHFFFAOYSA-N

