
 CHEMBL520421

 71 73  0  0  0  0  0  0  0  0999 V2000
   15.6402    5.5568   -0.1174 C   0  0  0  0  0
   14.9254    4.2480    0.1797 C   0  0  0  0  0
   13.4631    4.4833    0.5472 C   0  0  0  0  0
   12.7160    3.1651    0.7543 C   0  0  0  0  0
   11.3426    3.3966    1.1020 O   0  0  0  0  0
   10.5316    3.7818    0.0831 C   0  0  0  0  0
   10.8841    3.9242   -1.0752 O   0  0  0  0  0
    9.2614    4.0556    0.5550 N   0  0  0  0  0
    8.1383    4.9714   -0.2416 S   0  0  0  0  0
    8.0198    4.5390   -1.6143 O   0  0  0  0  0
    6.9879    4.9815    0.6409 O   0  0  0  0  0
    8.6294    6.6932   -0.3046 C   0  0  0  0  0
    8.1212    7.8419   -0.9119 C   0  0  0  0  0
    8.9432    8.9855   -0.5856 C   0  0  0  0  0
   10.0751    8.6694    0.1294 C   0  0  0  0  0
   10.0430    7.0449    0.6152 S   0  0  0  0  0
   11.2334    9.5583    0.4855 C   0  0  0  0  0
   11.9120   10.1694   -0.7599 C   0  0  0  0  0
   12.9980   11.1583   -0.3320 C   0  0  0  0  0
   12.5185    9.1023   -1.6774 C   0  0  0  0  0
    6.9596    7.9051   -1.8185 C   0  0  0  0  0
    5.8407    7.0702   -1.7134 C   0  0  0  0  0
    4.7716    7.1663   -2.6202 C   0  0  0  0  0
    4.7900    8.1314   -3.6294 C   0  0  0  0  0
    5.8707    9.0084   -3.7155 C   0  0  0  0  0
    6.9474    8.8821   -2.8326 C   0  0  0  0  0
    3.6906    8.2767   -4.6188 C   0  0  0  0  0
    3.4041    9.3875   -5.0517 O   0  0  0  0  0
    3.0903    7.1078   -5.0398 N   0  0  0  0  0
    2.0519    7.1113   -6.0642 C   0  0  0  0  0
    2.1346    5.8494   -6.9335 C   0  0  0  0  0
    1.5931    4.6006   -6.2400 C   0  0  0  0  0
    0.1871    4.8275   -5.6969 C   0  0  0  0  0
    0.1468    6.0269   -4.7566 C   0  0  0  0  0
    0.6602    7.2917   -5.4428 C   0  0  0  0  0
   16.6849    5.3667   -0.3822 H   0  0  0  0  0
   15.6238    6.2202    0.7531 H   0  0  0  0  0
   15.1681    6.0791   -0.9561 H   0  0  0  0  0
   15.4376    3.7320    0.9998 H   0  0  0  0  0
   14.9881    3.5998   -0.7022 H   0  0  0  0  0
   12.9788    5.0725   -0.2397 H   0  0  0  0  0
   13.3906    5.0909    1.4578 H   0  0  0  0  0
   13.1641    2.6180    1.5924 H   0  0  0  0  0
   12.7773    2.5136   -0.1243 H   0  0  0  0  0
    9.1074    3.9824    1.5547 H   0  0  0  0  0
    8.7491    9.9941   -0.9327 H   0  0  0  0  0
   11.9797    9.0090    1.0743 H   0  0  0  0  0
   10.8598   10.3632    1.1316 H   0  0  0  0  0
   11.1665   10.7278   -1.3407 H   0  0  0  0  0
   13.7750   10.6640    0.2608 H   0  0  0  0  0
   12.5713   11.9666    0.2710 H   0  0  0  0  0
   13.4766   11.6124   -1.2063 H   0  0  0  0  0
   13.2521    8.4883   -1.1447 H   0  0  0  0  0
   13.0229    9.5687   -2.5309 H   0  0  0  0  0
   11.7486    8.4383   -2.0832 H   0  0  0  0  0
    5.7480    6.3364   -0.9213 H   0  0  0  0  0
    3.9220    6.4998   -2.5002 H   0  0  0  0  0
    5.8872    9.7832   -4.4796 H   0  0  0  0  0
    7.7822    9.5672   -2.9632 H   0  0  0  0  0
    3.4138    6.2208   -4.6782 H   0  0  0  0  0
    2.2445    7.9750   -6.7131 H   0  0  0  0  0
    3.1706    5.6707   -7.2464 H   0  0  0  0  0
    1.5530    6.0167   -7.8492 H   0  0  0  0  0
    1.5820    3.7652   -6.9495 H   0  0  0  0  0
    2.2603    4.3101   -5.4199 H   0  0  0  0  0
   -0.5061    4.9919   -6.5315 H   0  0  0  0  0
   -0.1557    3.9304   -5.1696 H   0  0  0  0  0
   -0.8815    6.1888   -4.4137 H   0  0  0  0  0
    0.7504    5.8162   -3.8656 H   0  0  0  0  0
   -0.0456    7.5667   -6.2371 H   0  0  0  0  0
    0.6628    8.1191   -4.7233 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 21  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 53  1  0  0  0
 20 54  1  0  0  0
 20 55  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 57  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 58  1  0  0  0
 26 59  1  0  0  0
 27 29  1  0  0  0
 27 28  2  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
 30 35  1  0  0  0
 30 31  1  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 33  1  0  0  0
 32 64  1  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 33 66  1  0  0  0
 33 67  1  0  0  0
 34 35  1  0  0  0
 34 68  1  0  0  0
 34 69  1  0  0  0
 35 70  1  0  0  0
 35 71  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL520421

>  <PubChem CID>
44567780

>  <Formula>
C26H36N2O5S2

>  <Molecular Weight>
520.703000

>  <IUPAC Name>
butyl N-[3-[4-(cyclohexylcarbamoyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

>  <XlogP>
6.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)C(=O)NC3CCCCC3

>  <Isomeric SMILES>
CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)C(=O)NC3CCCCC3

>  <InChI Std. ID>
InChI=1S/C26H36N2O5S2/c1-4-5-15-33-26(30)28-35(31,32)25-23(17-22(34-25)16-18(2)3)19-11-13-20(14-12-19)24(29)27-21-9-7-6-8-10-21/h11-14,17-18,21H,4-10,15-16H2,1-3H3,(H,27,29)(H,28,30)

>  <InChI Key>
MJWCTZOPPOKAEA-UHFFFAOYSA-N

