
 CHEMBL2018957

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.7975    3.1555   -4.6469 C   0  0  0  0  0
    4.0739    3.4185   -5.2172 O   0  0  0  0  0
    5.1332    3.4314   -4.3518 C   0  0  0  0  0
    6.2807    4.0640   -4.8305 C   0  0  0  0  0
    7.4302    4.1364   -4.0445 C   0  0  0  0  0
    7.4445    3.5562   -2.7774 C   0  0  0  0  0
    6.3062    2.9030   -2.2845 C   0  0  0  0  0
    5.1508    2.8482   -3.0837 C   0  0  0  0  0
    6.3440    2.2212   -0.9389 C   0  0  0  0  0
    6.7889    0.8393   -1.0616 N   0  0  0  0  0
    6.0015   -0.2732   -1.2596 C   0  0  0  0  0
    6.8925   -1.3462   -1.3337 C   0  0  0  0  0
    6.3969   -2.6350   -1.6324 C   0  0  0  0  0
    5.0077   -2.8037   -1.7605 C   0  0  0  0  0
    4.1350   -1.7238   -1.6327 C   0  0  0  0  0
    4.6146   -0.4367   -1.3873 C   0  0  0  0  0
    7.2848   -3.6748   -1.7711 O   0  0  0  0  0
    6.9571   -4.5819   -2.8225 C   0  0  0  0  0
    8.1556   -0.7606   -1.0608 C   0  0  0  0  0
    8.1085    0.5646   -0.9713 N   0  0  0  0  0
    9.3882   -1.3875   -0.9099 N   0  0  0  0  0
    9.6799   -2.0006    0.6466 S   0  0  0  0  0
   10.4996   -1.0313    1.3450 O   0  0  0  0  0
    8.4698   -2.5313    1.2360 O   0  0  0  0  0
   10.7347   -3.4212    0.4727 C   0  0  0  0  0
   10.6149   -4.7230    0.9276 C   0  0  0  0  0
   11.7465   -5.5207    0.5877 C   0  0  0  0  0
   12.6678   -4.7884   -0.1153 C   0  0  0  0  0
   12.2005   -3.1843   -0.3827 S   0  0  0  0  0
   14.1781   -5.3471   -0.7112 Cl  0  0  0  0  0
    2.0451    3.3091   -5.4262 H   0  0  0  0  0
    2.5801    3.8519   -3.8297 H   0  0  0  0  0
    2.7184    2.1165   -4.3110 H   0  0  0  0  0
    6.2772    4.5064   -5.8235 H   0  0  0  0  0
    8.3174    4.6352   -4.4255 H   0  0  0  0  0
    8.3561    3.5985   -2.1832 H   0  0  0  0  0
    4.2796    2.3235   -2.7086 H   0  0  0  0  0
    5.3581    2.2261   -0.4615 H   0  0  0  0  0
    7.0299    2.7356   -0.2548 H   0  0  0  0  0
    4.5837   -3.7864   -1.9459 H   0  0  0  0  0
    3.0635   -1.8869   -1.7292 H   0  0  0  0  0
    3.9256    0.3955   -1.2938 H   0  0  0  0  0
    7.8616   -5.1416   -3.0790 H   0  0  0  0  0
    6.6197   -4.0611   -3.7266 H   0  0  0  0  0
    6.2038   -5.3020   -2.4873 H   0  0  0  0  0
   10.1153   -0.6871   -1.0582 H   0  0  0  0  0
    9.7545   -5.0679    1.4905 H   0  0  0  0  0
   11.8723   -6.5631    0.8524 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 20  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 19  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 21 46  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 29  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2018957

>  <PubChem CID>
59455992

>  <Formula>
C20H18ClN3O4S2

>  <Molecular Weight>
463.951000

>  <IUPAC Name>
5-chloro-N-[4-methoxy-1-[(3-methoxyphenyl)methyl]indazol-3-yl]thiophene-2-sulfonamide

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=CC(=C1)CN2C3=C(C(=CC=C3)OC)C(=N2)NS(=O)(=O)C4=CC=C(S4)Cl

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CN2C3=C(C(=CC=C3)OC)C(=N2)NS(=O)(=O)C4=CC=C(S4)Cl

>  <InChI Std. ID>
InChI=1S/C20H18ClN3O4S2/c1-27-14-6-3-5-13(11-14)12-24-15-7-4-8-16(28-2)19(15)20(22-24)23-30(25,26)18-10-9-17(21)29-18/h3-11H,12H2,1-2H3,(H,22,23)

>  <InChI Key>
DLFVVZIHINTTJC-UHFFFAOYSA-N

