
 CHEMBL482018

 58 61  0  0  0  0  0  0  0  0999 V2000
    0.6320   -1.0694    0.2726 C   0  0  0  0  0
    1.6489   -1.5302    1.3414 C   0  0  0  0  0
    1.6055   -3.0540    1.5147 C   0  0  0  0  0
    2.2484   -3.7467    0.3136 C   0  0  0  0  0
    3.6969   -3.2897    0.0972 C   0  0  0  0  0
    3.9855   -1.8354    0.4383 C   0  0  0  0  0
    3.0368   -1.0431    0.9757 C   0  0  0  0  0
    3.1573    0.2426    1.4683 N   0  0  0  0  0
    2.2102    0.4951    2.4659 C   0  0  0  0  0
    2.0608    1.5231    3.1075 O   0  0  0  0  0
    1.4048   -0.7709    2.6557 C   0  0  0  0  0
    3.8886    1.3419    0.8507 C   0  0  0  0  0
    2.9946    2.1582   -0.0760 C   0  0  0  0  0
    2.7915    1.8541   -1.4373 C   0  0  0  0  0
    1.8578    2.5911   -2.1914 C   0  0  0  0  0
    1.1361    3.6333   -1.6052 C   0  0  0  0  0
    1.3456    3.9563   -0.2700 C   0  0  0  0  0
    2.2658    3.2285    0.4829 C   0  0  0  0  0
    1.5334    2.2550   -3.8595 Cl  0  0  0  0  0
    3.6920    0.5835   -2.1984 Cl  0  0  0  0  0
    5.3933   -1.4749    0.3879 C   0  0  0  0  0
    6.1432   -1.4987   -0.7233 C   0  0  0  0  0
    7.5740   -1.1333   -0.6414 C   0  0  0  0  0
    8.2268   -1.2124    0.3861 O   0  0  0  0  0
    8.0828   -0.6706   -1.8516 N   0  0  0  0  0
    9.6841   -0.3260   -2.1266 S   0  0  0  0  0
   10.4189   -1.5699   -2.0466 O   0  0  0  0  0
    9.7278    0.4747   -3.3310 O   0  0  0  0  0
   10.1914    0.7072   -0.7970 C   0  0  0  0  0
    9.5399    1.9190   -0.5871 C   0  0  0  0  0
    9.9422    2.7661    0.4425 C   0  0  0  0  0
   11.0008    2.3826    1.2593 C   0  0  0  0  0
   11.6502    1.1679    1.0545 C   0  0  0  0  0
   11.2549    0.3204    0.0255 C   0  0  0  0  0
   12.6684    0.8081    1.8470 F   0  0  0  0  0
   11.3924    3.1961    2.2492 F   0  0  0  0  0
    8.5029    2.2867   -1.3517 F   0  0  0  0  0
    0.5722    0.0233    0.2054 H   0  0  0  0  0
   -0.3740   -1.4318    0.5118 H   0  0  0  0  0
    0.8935   -1.4331   -0.7267 H   0  0  0  0  0
    2.1423   -3.3543    2.4242 H   0  0  0  0  0
    0.5712   -3.3981    1.6348 H   0  0  0  0  0
    2.2250   -4.8336    0.4556 H   0  0  0  0  0
    1.6652   -3.5474   -0.5929 H   0  0  0  0  0
    3.9746   -3.4987   -0.9430 H   0  0  0  0  0
    4.3398   -3.9197    0.7281 H   0  0  0  0  0
    0.3491   -0.5309    2.8116 H   0  0  0  0  0
    1.7976   -1.2989    3.5315 H   0  0  0  0  0
    4.7819    1.0004    0.3262 H   0  0  0  0  0
    4.2553    1.9942    1.6540 H   0  0  0  0  0
    0.4074    4.1956   -2.1843 H   0  0  0  0  0
    0.7825    4.7634    0.1936 H   0  0  0  0  0
    2.3921    3.4859    1.5354 H   0  0  0  0  0
    5.8320   -1.1728    1.3401 H   0  0  0  0  0
    5.7361   -1.7592   -1.6917 H   0  0  0  0  0
    7.4727   -0.3502   -2.5977 H   0  0  0  0  0
    9.4394    3.7123    0.6085 H   0  0  0  0  0
   11.7723   -0.6244   -0.1173 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  7  1  0  0  0
  2 11  1  0  0  0
  2  3  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
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  2  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 47  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 20  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
 21 22  2  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 37  1  0  0  0
 31 32  2  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 32 36  1  0  0  0
 33 34  2  0  0  0
 33 35  1  0  0  0
 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL482018

>  <PubChem CID>
44570668

>  <Formula>
C25H21Cl2F3N2O4S

>  <Molecular Weight>
573.408000

>  <IUPAC Name>
(E)-3-[1-[(2,3-dichlorophenyl)methyl]-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC12CCCC(=C1N(C(=O)C2)CC3=C(C(=CC=C3)Cl)Cl)C=CC(=O)NS(=O)(=O)C4=C(C=C(C(=C4)F)F)F

>  <Isomeric SMILES>
CC12CCCC(=C1N(C(=O)C2)CC3=C(C(=CC=C3)Cl)Cl)/C=C/C(=O)NS(=O)(=O)C4=C(C=C(C(=C4)F)F)F

>  <InChI Std. ID>
InChI=1S/C25H21Cl2F3N2O4S/c1-25-9-3-5-14(24(25)32(22(34)12-25)13-15-4-2-6-16(26)23(15)27)7-8-21(33)31-37(35,36)20-11-18(29)17(28)10-19(20)30/h2,4,6-8,10-11H,3,5,9,12-13H2,1H3,(H,31,33)/b8-7+

>  <InChI Key>
HBOYIHIXTSNOBN-BQYQJAHWSA-N

