
 CHEMBL1829813

 69 72  0  0  0  0  0  0  0  0999 V2000
    2.5729    9.8489    1.0420 C   0  0  0  0  0
    2.3252    8.3426    1.1407 C   0  0  0  0  0
    2.2086    7.7478   -0.2605 C   0  0  0  0  0
    3.4270    7.6901    1.9959 C   0  0  0  0  0
    3.2691    6.2743    2.1055 O   0  0  0  0  0
    3.9209    5.4737    1.1999 C   0  0  0  0  0
    3.4348    4.2883    0.8152 C   0  0  0  0  0
    4.3957    3.7725   -0.1759 C   0  0  0  0  0
    4.2818    2.6814   -0.7222 O   0  0  0  0  0
    5.4727    4.7792   -0.4952 C   0  0  0  0  0
    5.2610    5.8126    0.6182 C   0  0  0  0  0
    5.2287    5.3159   -1.9137 C   0  0  0  0  0
    6.1637    6.4322   -2.3168 C   0  0  0  0  0
    7.4975    6.1660   -2.6414 C   0  0  0  0  0
    8.3598    7.2051   -3.0241 C   0  0  0  0  0
    7.8968    8.5273   -3.0175 C   0  0  0  0  0
    6.5697    8.7990   -2.7085 C   0  0  0  0  0
    5.7055    7.7546   -2.3882 C   0  0  0  0  0
    9.7295    6.8882   -3.5697 C   0  0  0  0  0
    9.7551    7.1536   -5.0802 C   0  0  0  0  0
   10.7233    6.2683   -5.7358 N   0  0  0  0  0
   10.7262    6.2435   -7.4209 S   0  0  0  0  0
   10.3915    7.5745   -7.8756 O   0  0  0  0  0
   11.9558    5.5880   -7.8037 O   0  0  0  0  0
    9.3961    5.1605   -7.8765 C   0  0  0  0  0
    8.9294    5.2207   -9.1954 C   0  0  0  0  0
    7.8726    4.4003   -9.5942 C   0  0  0  0  0
    7.2820    3.5361   -8.6724 C   0  0  0  0  0
    7.7419    3.4811   -7.3554 C   0  0  0  0  0
    8.8067    4.2925   -6.9527 C   0  0  0  0  0
    5.9756    2.5300   -9.1634 Cl  0  0  0  0  0
    2.1604    3.6041    1.1554 C   0  0  0  0  0
    2.2397    2.6783    2.3375 C   0  0  0  0  0
    1.6470    3.0798    3.6655 C   0  0  0  0  0
    0.9879    2.0072    2.8449 C   0  0  0  0  0
    2.5903   10.3071    2.0359 H   0  0  0  0  0
    1.7838   10.3380    0.4612 H   0  0  0  0  0
    3.5305   10.0613    0.5529 H   0  0  0  0  0
    1.3617    8.1775    1.6385 H   0  0  0  0  0
    3.1728    7.7667   -0.7663 H   0  0  0  0  0
    1.4981    8.3122   -0.8735 H   0  0  0  0  0
    1.8564    6.7131   -0.2308 H   0  0  0  0  0
    3.3372    8.0808    3.0172 H   0  0  0  0  0
    4.4296    7.9822    1.6693 H   0  0  0  0  0
    6.4596    4.3145   -0.4004 H   0  0  0  0  0
    5.3190    6.8296    0.2320 H   0  0  0  0  0
    6.0305    5.7038    1.3919 H   0  0  0  0  0
    4.1883    5.6514   -2.0217 H   0  0  0  0  0
    5.3358    4.4978   -2.6393 H   0  0  0  0  0
    7.8553    5.1377   -2.6373 H   0  0  0  0  0
    8.5529    9.3474   -3.3010 H   0  0  0  0  0
    6.1986    9.8201   -2.7448 H   0  0  0  0  0
    4.6634    7.9886   -2.2019 H   0  0  0  0  0
    9.9867    5.8448   -3.3488 H   0  0  0  0  0
   10.4833    7.5026   -3.0616 H   0  0  0  0  0
   10.0289    8.1993   -5.2594 H   0  0  0  0  0
    8.7653    6.9797   -5.5187 H   0  0  0  0  0
   11.6720    6.2212   -5.3650 H   0  0  0  0  0
    9.3868    5.9000   -9.9126 H   0  0  0  0  0
    7.5149    4.4406  -10.6201 H   0  0  0  0  0
    7.2754    2.8074   -6.6407 H   0  0  0  0  0
    9.1600    4.2354   -5.9270 H   0  0  0  0  0
    1.8179    3.0281    0.2866 H   0  0  0  0  0
    1.3815    4.3595    1.3242 H   0  0  0  0  0
    3.1420    2.0759    2.3339 H   0  0  0  0  0
    1.1433    4.0370    3.7452 H   0  0  0  0  0
    2.1697    2.7816    4.5670 H   0  0  0  0  0
    1.0695    0.9818    3.1884 H   0  0  0  0  0
    0.0438    2.2380    2.3648 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  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  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  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 12  1  0  0  0
 10 45  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 12 48  1  0  0  0
 12 49  1  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 19  1  0  0  0
 16 17  1  0  0  0
 16 51  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
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 25  1  0  0  0
 22 24  2  0  0  0
 22 23  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 59  1  0  0  0
 27 28  2  0  0  0
 27 60  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 32 64  1  0  0  0
 33 35  1  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  1  0  0  0
 34 66  1  0  0  0
 34 67  1  0  0  0
 35 68  1  0  0  0
 35 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1829813

>  <PubChem CID>
54757771

>  <Formula>
C28H34ClNO4S

>  <Molecular Weight>
516.093000

>  <IUPAC Name>
4-chloro-N-[2-[3-[[3-(cyclopropylmethyl)-4-(2-methylpropoxy)-2-oxocyclopent-3-en-1-yl]methyl]phenyl]ethyl]benzenesulfonamide

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)COC1=C(C(=O)C(C1)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CC4CC4

>  <Isomeric SMILES>
CC(C)COC1=C(C(=O)C(C1)CC2=CC(=CC=C2)CCNS(=O)(=O)C3=CC=C(C=C3)Cl)CC4CC4

>  <InChI Std. ID>
InChI=1S/C28H34ClNO4S/c1-19(2)18-34-27-17-23(28(31)26(27)16-21-6-7-21)15-22-5-3-4-20(14-22)12-13-30-35(32,33)25-10-8-24(29)9-11-25/h3-5,8-11,14,19,21,23,30H,6-7,12-13,15-18H2,1-2H3

>  <InChI Key>
VPEABCYFRCWDMX-UHFFFAOYSA-N

