
 CHEMBL3613642

 57 59  0  0  0  0  0  0  0  0999 V2000
    0.7800    1.5520   -2.0540 C   0  0  0  0  0
    0.4223    2.7448   -2.9521 C   0  0  0  0  0
   -0.9002    3.3645   -2.4794 C   0  0  0  0  0
    1.4730    3.7756   -3.1024 N   0  0  0  0  0
    2.6548    3.2567   -3.8270 C   0  0  0  0  0
    3.7358    4.3292   -4.0522 C   0  0  0  0  0
    4.1701    4.9547   -2.7704 N   0  0  0  0  0
    2.9840    5.4784   -2.0271 C   0  0  0  0  0
    1.8841    4.4143   -1.8367 C   0  0  0  0  0
    5.3171    4.0663   -1.8761 S   0  0  0  0  0
    4.6210    3.0504   -1.1187 O   0  0  0  0  0
    6.4161    3.7230   -2.7538 O   0  0  0  0  0
    5.9094    5.3045   -0.7503 C   0  0  0  0  0
    6.5403    6.4374   -1.2676 C   0  0  0  0  0
    6.8758    7.4888   -0.4110 C   0  0  0  0  0
    6.5870    7.4128    0.9590 C   0  0  0  0  0
    5.9998    6.2467    1.4643 C   0  0  0  0  0
    5.6611    5.1891    0.6155 C   0  0  0  0  0
    6.8696    8.5520    1.7460 N   0  0  0  0  0
    6.6487    8.6838    3.1030 C   0  0  0  0  0
    6.2535    7.8302    3.8843 O   0  0  0  0  0
    6.8794   10.0323    3.6644 C   0  0  0  0  0
    7.5235   10.2012    4.8928 C   0  0  0  0  0
    7.6141   11.4588    5.5083 C   0  0  0  0  0
    7.0419   12.5787    4.8867 C   0  0  0  0  0
    6.3907   12.4109    3.6505 C   0  0  0  0  0
    6.3035   11.1502    3.0452 C   0  0  0  0  0
    7.1080   13.9476    5.5281 C   0  0  0  0  0
    7.7270   14.8579    4.7287 F   0  0  0  0  0
    5.8740   14.4536    5.7934 F   0  0  0  0  0
    7.7850   13.9592    6.7076 F   0  0  0  0  0
    8.1860    9.0834    5.5376 N   0  0  0  0  0
    7.8625    8.8371    6.7068 O   0  0  0  0  0
    9.1015    8.5420    4.9035 O   0  0  0  0  0
    1.6785    1.0338   -2.4009 H   0  0  0  0  0
   -0.0322    0.8163   -2.0625 H   0  0  0  0  0
    0.9354    1.8515   -1.0129 H   0  0  0  0  0
    0.2180    2.3452   -3.9547 H   0  0  0  0  0
   -0.8420    3.7298   -1.4489 H   0  0  0  0  0
   -1.7034    2.6197   -2.5137 H   0  0  0  0  0
   -1.1974    4.1979   -3.1251 H   0  0  0  0  0
    2.3405    2.8909   -4.8119 H   0  0  0  0  0
    3.1049    2.4128   -3.2942 H   0  0  0  0  0
    4.5940    3.9007   -4.5805 H   0  0  0  0  0
    3.3478    5.1248   -4.7009 H   0  0  0  0  0
    3.2790    5.8867   -1.0561 H   0  0  0  0  0
    2.5844    6.3268   -2.5976 H   0  0  0  0  0
    2.2256    3.6688   -1.1134 H   0  0  0  0  0
    1.0285    4.9269   -1.3839 H   0  0  0  0  0
    6.7393    6.5139   -2.3347 H   0  0  0  0  0
    7.3439    8.3722   -0.8373 H   0  0  0  0  0
    5.7676    6.1314    2.5188 H   0  0  0  0  0
    5.1794    4.3050    1.0276 H   0  0  0  0  0
    7.2770    9.3379    1.2551 H   0  0  0  0  0
    8.1254   11.5629    6.4661 H   0  0  0  0  0
    5.9231   13.2689    3.1645 H   0  0  0  0  0
    5.7404   11.0469    2.1191 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 50  1  0  0  0
 15 16  2  0  0  0
 15 51  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 32  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 56  1  0  0  0
 27 57  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
M  CHG  2  32   1  34  -1
M  END

>  <Chemical Name>
CHEMBL3613642

>  <PubChem CID>
121513880

>  <Formula>
C21H23F3N4O5S

>  <Molecular Weight>
500.493000

>  <IUPAC Name>
2-nitro-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

>  <Isomeric SMILES>
CC(C)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=C(C=C(C=C3)C(F)(F)F)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C21H23F3N4O5S/c1-14(2)26-9-11-27(12-10-26)34(32,33)17-6-4-16(5-7-17)25-20(29)18-8-3-15(21(22,23)24)13-19(18)28(30)31/h3-8,13-14H,9-12H2,1-2H3,(H,25,29)

>  <InChI Key>
KORKKQLDGMHNKO-UHFFFAOYSA-N

