
 CHEMBL3718285

 54 58  0  0  0  0  0  0  0  0999 V2000
   -1.5348    0.6729    1.8282 C   0  0  0  0  0
   -2.3093    0.7022    3.1643 C   0  0  0  0  0
   -3.3762   -0.3579    3.1811 N   0  0  0  0  0
   -2.7556   -1.7007    2.9460 C   0  0  0  0  0
   -2.0306   -1.7143    1.5859 C   0  0  0  0  0
   -0.9612   -0.6787    1.5658 N   0  0  0  0  0
   -0.2358   -0.7142    0.3344 C   0  0  0  0  0
   -0.3164    0.3489   -0.5053 N   0  0  0  0  0
    0.3184    0.2673   -1.6934 C   0  0  0  0  0
    0.2548    1.3247   -2.5949 C   0  0  0  0  0
    0.8795    1.2564   -3.8437 C   0  0  0  0  0
    1.5785    0.1112   -4.2018 C   0  0  0  0  0
    1.6571   -0.9495   -3.3020 C   0  0  0  0  0
    1.0458   -0.8830   -2.0566 C   0  0  0  0  0
    1.1691   -1.9225   -1.2241 N   0  0  0  0  0
    0.5732   -1.8370   -0.0138 C   0  0  0  0  0
    0.6906   -2.9313    0.8827 N   0  0  0  0  0
    1.4548   -4.1002    0.7059 C   0  0  0  0  0
    2.6379   -4.1779   -0.0293 C   0  0  0  0  0
    3.3712   -5.3082   -0.2028 N   0  0  0  0  0
    2.9011   -6.4259    0.3844 C   0  0  0  0  0
    1.7569   -6.4592    1.1623 C   0  0  0  0  0
    1.0407   -5.2760    1.3373 C   0  0  0  0  0
   -4.3925   -0.2692    4.5489 S   0  0  0  0  0
   -3.6665   -0.8489    5.6596 O   0  0  0  0  0
   -4.9378    1.0689    4.6199 O   0  0  0  0  0
   -5.7267   -1.3586    4.1143 C   0  0  0  0  0
   -6.4866   -1.0764    2.9745 C   0  0  0  0  0
   -7.5260   -1.9335    2.6140 C   0  0  0  0  0
   -7.8035   -3.0599    3.3910 C   0  0  0  0  0
   -7.0454   -3.3330    4.5317 C   0  0  0  0  0
   -6.0024   -2.4818    4.8990 C   0  0  0  0  0
   -2.2299    0.9568    1.0255 H   0  0  0  0  0
   -0.7342    1.4213    1.8779 H   0  0  0  0  0
   -2.7709    1.6898    3.2718 H   0  0  0  0  0
   -1.6196    0.5429    4.0015 H   0  0  0  0  0
   -2.0424   -1.9248    3.7489 H   0  0  0  0  0
   -3.5236   -2.4789    2.9342 H   0  0  0  0  0
   -1.6380   -2.7238    1.4438 H   0  0  0  0  0
   -2.7538   -1.5224    0.7820 H   0  0  0  0  0
   -0.2954    2.2195   -2.3196 H   0  0  0  0  0
    0.8149    2.0948   -4.5330 H   0  0  0  0  0
    2.0635    0.0389   -5.1720 H   0  0  0  0  0
    2.2059   -1.8490   -3.5730 H   0  0  0  0  0
    0.7763   -2.5593    1.8270 H   0  0  0  0  0
    3.0603   -3.3035   -0.5154 H   0  0  0  0  0
    3.4868   -7.3230    0.2074 H   0  0  0  0  0
    1.4225   -7.3865    1.6126 H   0  0  0  0  0
    0.1320   -5.2850    1.9324 H   0  0  0  0  0
   -6.2729   -0.1955    2.3733 H   0  0  0  0  0
   -8.1243   -1.7222    1.7308 H   0  0  0  0  0
   -8.6183   -3.7237    3.1104 H   0  0  0  0  0
   -7.2726   -4.2080    5.1367 H   0  0  0  0  0
   -5.4192   -2.6976    5.7914 H   0  0  0  0  0
  1  6  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 24  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  7 16  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 24 27  1  0  0  0
 24 26  2  0  0  0
 24 25  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 50  1  0  0  0
 29 30  2  0  0  0
 29 51  1  0  0  0
 30 31  1  0  0  0
 30 52  1  0  0  0
 31 32  2  0  0  0
 31 53  1  0  0  0
 32 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3718285

>  <PubChem CID>
90038375

>  <Formula>
C23H22N6O2S

>  <Molecular Weight>
446.529000

>  <IUPAC Name>
3-[4-(benzenesulfonyl)piperazin-1-yl]-N-pyridin-3-ylquinoxalin-2-amine

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CN(CCN1C2=NC3=CC=CC=C3N=C2NC4=CN=CC=C4)S(=O)(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(CCN1C2=NC3=CC=CC=C3N=C2NC4=CN=CC=C4)S(=O)(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C23H22N6O2S/c30-32(31,19-8-2-1-3-9-19)29-15-13-28(14-16-29)23-22(25-18-7-6-12-24-17-18)26-20-10-4-5-11-21(20)27-23/h1-12,17H,13-16H2,(H,25,26)

>  <InChI Key>
CRAUPLUIQQOCSH-UHFFFAOYSA-N

