
 CHEMBL81113

 55 57  0  0  0  0  0  0  0  0999 V2000
    0.0362    9.0948   -2.1169 C   0  0  0  0  0
    0.9642    8.5911   -3.0767 O   0  0  0  0  0
    2.0557    7.9549   -2.5500 C   0  0  0  0  0
    2.6160    8.2494   -1.3064 C   0  0  0  0  0
    3.6893    7.4942   -0.8297 C   0  0  0  0  0
    4.2419    6.4785   -1.6187 C   0  0  0  0  0
    3.7073    6.2000   -2.8789 C   0  0  0  0  0
    2.6195    6.9507   -3.3425 C   0  0  0  0  0
    5.4693    5.3899   -0.9103 S   0  0  0  0  0
    5.6089    5.7583    0.4823 O   0  0  0  0  0
    5.0546    4.0518   -1.2637 O   0  0  0  0  0
    6.9750    5.8059   -1.7226 N   0  0  0  0  0
    7.7237    4.5574   -2.0977 C   0  0  0  0  0
    7.1620    3.8012   -3.2836 C   0  0  0  0  0
    6.8573    2.4361   -3.1659 C   0  0  0  0  0
    6.3701    1.7184   -4.2580 C   0  0  0  0  0
    6.1979    2.3531   -5.4853 C   0  0  0  0  0
    6.5107    3.7053   -5.6205 C   0  0  0  0  0
    6.9909    4.4277   -4.5258 C   0  0  0  0  0
    7.8150    6.8691   -0.9592 C   0  0  0  0  0
    9.3148    6.8987   -1.3401 C   0  0  0  0  0
    9.5813    7.4495   -2.7370 C   0  0  0  0  0
    8.9607    8.8277   -2.9202 C   0  0  0  0  0
    7.4758    8.8258   -2.5713 C   0  0  0  0  0
    7.2033    8.2752   -1.1637 C   0  0  0  0  0
    7.6474    9.2676   -0.0886 C   0  0  0  0  0
    8.5687    9.0787    0.7016 O   0  0  0  0  0
    6.9278   10.4417   -0.0756 N   0  0  0  0  0
    7.2543   11.3498    0.9580 O   0  0  0  0  0
   -0.8970    9.3277   -2.6385 H   0  0  0  0  0
    0.4074   10.0212   -1.6670 H   0  0  0  0  0
   -0.1922    8.3502   -1.3452 H   0  0  0  0  0
    2.2220    9.0432   -0.6801 H   0  0  0  0  0
    4.0728    7.6925    0.1690 H   0  0  0  0  0
    4.0917    5.3778   -3.4795 H   0  0  0  0  0
    2.1748    6.7177   -4.3091 H   0  0  0  0  0
    7.8178    3.9148   -1.2133 H   0  0  0  0  0
    8.7446    4.7775   -2.4097 H   0  0  0  0  0
    6.9743    1.9277   -2.2107 H   0  0  0  0  0
    6.1202    0.6666   -4.1459 H   0  0  0  0  0
    5.8180    1.7927   -6.3354 H   0  0  0  0  0
    6.3807    4.1961   -6.5814 H   0  0  0  0  0
    7.2346    5.4806   -4.6455 H   0  0  0  0  0
    7.7935    6.5951    0.1029 H   0  0  0  0  0
    9.7909    5.9224   -1.2082 H   0  0  0  0  0
    9.8515    7.5367   -0.6274 H   0  0  0  0  0
   10.6633    7.5138   -2.9008 H   0  0  0  0  0
    9.1873    6.7680   -3.4976 H   0  0  0  0  0
    9.4878    9.5540   -2.2893 H   0  0  0  0  0
    9.0947    9.1555   -3.9570 H   0  0  0  0  0
    7.0861    9.8451   -2.6744 H   0  0  0  0  0
    6.9370    8.2138   -3.3056 H   0  0  0  0  0
    6.1247    8.2199   -1.0422 H   0  0  0  0  0
    6.0010   10.5318   -0.4791 H   0  0  0  0  0
    8.0243   10.9151    1.3874 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 20  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 19  2  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 51  1  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL81113

>  <PubChem CID>
44317451

>  <Formula>
C21H26N2O5S

>  <Molecular Weight>
418.508000

>  <IUPAC Name>
(1R)-2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxycyclohexane-1-carboxamide

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)C3CCCCC3C(=O)NO

>  <Isomeric SMILES>
COC1=CC=C(C=C1)S(=O)(=O)N(CC2=CC=CC=C2)C3CCCC[C@H]3C(=O)NO

>  <InChI Std. ID>
InChI=1S/C21H26N2O5S/c1-28-17-11-13-18(14-12-17)29(26,27)23(15-16-7-3-2-4-8-16)20-10-6-5-9-19(20)21(24)22-25/h2-4,7-8,11-14,19-20,25H,5-6,9-10,15H2,1H3,(H,22,24)/t19-,20?/m1/s1

>  <InChI Key>
BDCJZZXWIQJYLP-FIWHBWSRSA-N

