
 CHEMBL2419498

 49 51  0  0  0  0  0  0  0  0999 V2000
    4.2283   -1.0858   -0.3781 C   0  0  0  0  0
    2.9328   -0.3032   -0.5041 C   0  0  0  0  0
    3.1888    1.1022   -0.6533 O   0  0  0  0  0
    3.4676    1.7687    0.4930 C   0  0  0  0  0
    3.5491    1.2911    1.6120 O   0  0  0  0  0
    3.7276    3.1888    0.2006 C   0  0  0  0  0
    3.2087    3.8539   -0.9073 C   0  0  0  0  0
    3.5192    5.2029   -1.0974 C   0  0  0  0  0
    4.3636    5.8627   -0.1796 C   0  0  0  0  0
    4.8365    5.2133    0.9141 N   0  0  0  0  0
    4.5128    3.9084    1.0846 C   0  0  0  0  0
    4.7716    7.2086   -0.3913 N   0  0  0  0  0
    5.8625    7.2275   -1.3827 C   0  0  0  0  0
    6.2316    8.6764   -1.7070 C   0  0  0  0  0
    6.5319    9.5090   -0.4555 C   0  0  0  0  0
    5.4435    9.3368    0.6071 C   0  0  0  0  0
    5.1388    7.8628    0.8753 C   0  0  0  0  0
    7.9084    9.1864    0.1160 C   0  0  0  0  0
    8.4752    8.1179   -0.0476 O   0  0  0  0  0
    8.4998   10.2476    0.8093 N   0  0  0  0  0
   10.0044   10.2074    1.5058 S   0  0  0  0  0
   10.2449   11.5630    1.9619 O   0  0  0  0  0
   10.0824    9.0934    2.4219 O   0  0  0  0  0
   11.2883    9.9337    0.3089 C   0  0  0  0  0
   12.6295    9.6217    0.4645 C   0  0  0  0  0
   13.3131    9.5150   -0.7832 C   0  0  0  0  0
   12.4602    9.7536   -1.8286 C   0  0  0  0  0
   10.8885   10.1449   -1.3440 S   0  0  0  0  0
   12.8486    9.7071   -3.5002 Cl  0  0  0  0  0
    2.8017    6.0082   -2.4506 Cl  0  0  0  0  0
    4.0270   -2.1603   -0.3391 H   0  0  0  0  0
    4.7755   -0.8057    0.5274 H   0  0  0  0  0
    4.8892   -0.8794   -1.2259 H   0  0  0  0  0
    2.2678   -0.4866    0.3477 H   0  0  0  0  0
    2.3998   -0.6251   -1.4047 H   0  0  0  0  0
    2.5615    3.3385   -1.6111 H   0  0  0  0  0
    4.9329    3.4486    1.9765 H   0  0  0  0  0
    5.5633    6.7459   -2.3208 H   0  0  0  0  0
    6.7333    6.6748   -1.0101 H   0  0  0  0  0
    7.0868    8.6899   -2.3932 H   0  0  0  0  0
    5.3905    9.1412   -2.2383 H   0  0  0  0  0
    6.5586   10.5634   -0.7624 H   0  0  0  0  0
    5.7316    9.8254    1.5452 H   0  0  0  0  0
    4.5286    9.8325    0.2566 H   0  0  0  0  0
    6.0120    7.3893    1.3427 H   0  0  0  0  0
    4.3023    7.8108    1.5843 H   0  0  0  0  0
    8.0354   11.1422    0.9234 H   0  0  0  0  0
   13.0885    9.4797    1.4367 H   0  0  0  0  0
   14.3629    9.2749   -0.8981 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 11 37  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 28  1  0  0  0
 27 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2419498

>  <PubChem CID>
11620159

>  <Formula>
C18H19Cl2N3O5S2

>  <Molecular Weight>
492.386000

>  <IUPAC Name>
ethyl 5-chloro-6-[4-[(5-chlorothiophen-2-yl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)C1=CC(=C(N=C1)N2CCC(CC2)C(=O)NS(=O)(=O)C3=CC=C(S3)Cl)Cl

>  <Isomeric SMILES>
CCOC(=O)C1=CC(=C(N=C1)N2CCC(CC2)C(=O)NS(=O)(=O)C3=CC=C(S3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C18H19Cl2N3O5S2/c1-2-28-18(25)12-9-13(19)16(21-10-12)23-7-5-11(6-8-23)17(24)22-30(26,27)15-4-3-14(20)29-15/h3-4,9-11H,2,5-8H2,1H3,(H,22,24)

>  <InChI Key>
ATMSUCFFJIUPRV-UHFFFAOYSA-N

