
 CHEMBL371861

 60 63  0  0  0  0  0  0  0  0999 V2000
    5.3644   -3.5854    6.4817 C   0  0  0  0  0
    4.1228   -3.7496    5.8692 C   0  0  0  0  0
    3.9358   -3.3374    4.5477 C   0  0  0  0  0
    4.9921   -2.7643    3.8325 C   0  0  0  0  0
    6.2323   -2.5956    4.4535 C   0  0  0  0  0
    6.4183   -3.0073    5.7751 C   0  0  0  0  0
    4.7516   -2.2260    2.1515 S   0  0  0  0  0
    5.2459   -3.7627    1.2914 C   0  0  0  0  0
    5.0323   -3.6510   -0.2230 C   0  0  0  0  0
    5.8856   -2.6334   -0.8469 N   0  0  0  0  0
    7.2371   -2.8733   -1.1125 C   0  0  0  0  0
    8.2530   -1.9029   -0.9329 C   0  0  0  0  0
    9.6013   -2.1604   -1.2368 C   0  0  0  0  0
    9.9494   -3.4067   -1.7515 C   0  0  0  0  0
    8.9744   -4.3762   -1.9795 C   0  0  0  0  0
    7.6389   -4.1062   -1.6596 C   0  0  0  0  0
   11.6423   -3.7766   -2.1166 S   0  0  0  0  0
   11.6690   -4.3603   -3.4425 O   0  0  0  0  0
   12.4711   -2.6429   -1.7818 O   0  0  0  0  0
   11.9912   -5.0279   -1.0785 N   0  0  0  0  0
   11.8184   -4.9818    0.3089 C   0  0  0  0  0
   11.4087   -3.9991    0.9037 O   0  0  0  0  0
   12.1318   -6.2437    1.0380 C   0  0  0  0  0
   12.1332   -7.4977    0.4175 C   0  0  0  0  0
   12.4601   -8.6454    1.1507 C   0  0  0  0  0
   12.7796   -8.5837    2.5188 C   0  0  0  0  0
   12.7503   -7.3167    3.1280 C   0  0  0  0  0
   12.4340   -6.1620    2.4005 C   0  0  0  0  0
   13.1359   -9.8040    3.2793 C   0  0  0  0  0
   12.4986  -11.0363    3.0284 C   0  0  0  0  0
   12.8517  -12.1949    3.7276 C   0  0  0  0  0
   13.8399  -12.1334    4.6985 C   0  0  0  0  0
   14.4825  -10.9373    4.9810 C   0  0  0  0  0
   14.1353   -9.7825    4.2724 C   0  0  0  0  0
   14.1778  -13.2417    5.3695 F   0  0  0  0  0
    7.9424   -0.5853   -0.3820 N   0  0  0  0  0
    8.7504   -0.1008    0.4240 O   0  0  0  0  0
    6.8980   -0.0314   -0.7545 O   0  0  0  0  0
    5.5084   -3.8993    7.5127 H   0  0  0  0  0
    3.2977   -4.1904    6.4228 H   0  0  0  0  0
    2.9588   -3.4597    4.0866 H   0  0  0  0  0
    7.0598   -2.1342    3.9185 H   0  0  0  0  0
    7.3838   -2.8680    6.2549 H   0  0  0  0  0
    4.6364   -4.5880    1.6754 H   0  0  0  0  0
    6.2950   -3.9788    1.5198 H   0  0  0  0  0
    3.9880   -3.3844   -0.4280 H   0  0  0  0  0
    5.1754   -4.6341   -0.6823 H   0  0  0  0  0
    5.6880   -1.6964   -0.4774 H   0  0  0  0  0
   10.3665   -1.4049   -1.0645 H   0  0  0  0  0
    9.2382   -5.3383   -2.4135 H   0  0  0  0  0
    6.9036   -4.8739   -1.8878 H   0  0  0  0  0
   12.3561   -5.8352   -1.5666 H   0  0  0  0  0
   11.8612   -7.6244   -0.6255 H   0  0  0  0  0
   12.4714   -9.6011    0.6275 H   0  0  0  0  0
   12.9671   -7.2094    4.1898 H   0  0  0  0  0
   12.4296   -5.1980    2.9081 H   0  0  0  0  0
   11.7070  -11.1092    2.2858 H   0  0  0  0  0
   12.3596  -13.1395    3.5203 H   0  0  0  0  0
   15.2538  -10.9086    5.7441 H   0  0  0  0  0
   14.6719   -8.8628    4.4978 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 49  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
 16 51  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 54  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 57  1  0  0  0
 31 32  2  0  0  0
 31 58  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 59  1  0  0  0
 34 60  1  0  0  0
 36 38  1  0  0  0
 36 37  2  0  0  0
M  CHG  2  36   1  38  -1
M  END

>  <Chemical Name>
CHEMBL371861

>  <PubChem CID>
4369509

>  <Formula>
C27H22FN3O5S2

>  <Molecular Weight>
551.607000

>  <IUPAC Name>
4-(4-fluorophenyl)-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide

>  <XlogP>
6.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1=CC=C(C=C1)SCCNC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)F)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)SCCNC2=C(C=C(C=C2)S(=O)(=O)NC(=O)C3=CC=C(C=C3)C4=CC=C(C=C4)F)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C27H22FN3O5S2/c28-22-12-10-20(11-13-22)19-6-8-21(9-7-19)27(32)30-38(35,36)24-14-15-25(26(18-24)31(33)34)29-16-17-37-23-4-2-1-3-5-23/h1-15,18,29H,16-17H2,(H,30,32)

>  <InChI Key>
SWGIDRBGIJDBQO-UHFFFAOYSA-N

