
 SCHEMBL15597014

 72 77  0  0  0  0  0  0  0  0999 V2000
    3.8467    1.1971    3.7791 C   0  0  0  0  0
    3.6916    2.3385    2.7772 C   0  0  0  0  0
    4.6106    3.5141    3.1260 C   0  0  0  0  0
    3.9023    1.8727    1.4048 N   0  0  0  0  0
    2.9623    1.6238    0.4190 C   0  0  0  0  0
    3.7120    1.3333   -0.7060 C   0  0  0  0  0
    5.0672    1.2889   -0.2900 C   0  0  0  0  0
    5.1668    1.5979    1.0136 N   0  0  0  0  0
    6.2610    0.9358   -1.1353 C   0  0  0  0  0
    7.0831    1.9976   -1.3479 F   0  0  0  0  0
    7.0193   -0.0519   -0.5873 F   0  0  0  0  0
    5.8892    0.4871   -2.3681 F   0  0  0  0  0
    1.5096    1.7214    0.5948 C   0  0  0  0  0
    0.9457    2.9725    0.9143 C   0  0  0  0  0
   -0.4054    3.1286    1.2175 C   0  0  0  0  0
   -1.2334    2.0192    1.2031 C   0  0  0  0  0
   -0.7314    0.7763    0.8207 C   0  0  0  0  0
    0.6357    0.6254    0.5033 C   0  0  0  0  0
    0.8575   -0.7994    0.0441 C   0  0  0  0  0
   -0.4494   -1.4814    0.5459 C   0  0  0  0  0
   -1.4818   -0.4348    0.7483 N   0  0  0  0  0
   -2.7278   -0.6717    0.1118 C   0  0  0  0  0
   -3.2029    0.2408   -0.8524 C   0  0  0  0  0
   -4.3610   -0.0034   -1.5951 C   0  0  0  0  0
   -5.0630   -1.1864   -1.4154 C   0  0  0  0  0
   -4.6254   -2.1087   -0.4685 C   0  0  0  0  0
   -3.5027   -1.8412    0.3344 C   0  0  0  0  0
   -3.2428   -2.8110    1.3309 N   0  0  0  0  0
   -2.6260   -2.6757    2.5337 C   0  0  0  0  0
   -1.9841   -3.6248    2.9880 O   0  0  0  0  0
   -2.6843   -1.5082    3.2160 N   0  0  0  0  0
   -3.8064   -0.7683    3.4998 C   0  0  0  0  0
   -3.7307    0.3378    4.1985 N   0  0  0  0  0
   -4.9998    0.8492    4.4089 C   0  0  0  0  0
   -6.0434    0.0903    3.8757 C   0  0  0  0  0
   -5.3779   -1.2923    3.1010 S   0  0  0  0  0
   -7.3889    0.4702    4.0101 C   0  0  0  0  0
   -7.6657    1.6488    4.7065 C   0  0  0  0  0
   -6.6471    2.4249    5.2501 C   0  0  0  0  0
   -5.3107    2.0341    5.1061 C   0  0  0  0  0
   -9.3036    2.1463    4.8968 Cl  0  0  0  0  0
    0.8993   -0.8843   -1.4915 C   0  0  0  0  0
    2.0640   -1.5147    0.6594 C   0  0  0  0  0
   -2.5234    2.1854    1.6105 O   0  0  0  0  0
    1.7310    4.0606    0.9796 F   0  0  0  0  0
    3.1525    0.3816    3.5495 H   0  0  0  0  0
    3.6324    1.5449    4.7955 H   0  0  0  0  0
    4.8615    0.7855    3.7690 H   0  0  0  0  0
    2.6649    2.7029    2.8508 H   0  0  0  0  0
    5.6648    3.2152    3.1432 H   0  0  0  0  0
    4.3642    3.9185    4.1135 H   0  0  0  0  0
    4.5057    4.3236    2.3948 H   0  0  0  0  0
    3.3417    1.1367   -1.7018 H   0  0  0  0  0
   -0.7893    4.1031    1.4980 H   0  0  0  0  0
   -0.2622   -1.9562    1.5170 H   0  0  0  0  0
   -0.7658   -2.2776   -0.1414 H   0  0  0  0  0
   -2.6526    1.1544   -1.0666 H   0  0  0  0  0
   -4.6978    0.7267   -2.3273 H   0  0  0  0  0
   -5.9583   -1.3846   -1.9992 H   0  0  0  0  0
   -5.2103   -3.0134   -0.3171 H   0  0  0  0  0
   -3.4646   -3.7713    1.1013 H   0  0  0  0  0
   -1.9357   -1.3422    3.8700 H   0  0  0  0  0
   -8.1845   -0.1360    3.5889 H   0  0  0  0  0
   -6.8800    3.3392    5.7906 H   0  0  0  0  0
   -4.5099    2.6345    5.5274 H   0  0  0  0  0
   -0.0240   -0.5039   -1.9447 H   0  0  0  0  0
    1.0258   -1.9212   -1.8235 H   0  0  0  0  0
    1.7221   -0.3055   -1.9144 H   0  0  0  0  0
    2.0994   -1.3805    1.7463 H   0  0  0  0  0
    3.0124   -1.1605    0.2496 H   0  0  0  0  0
    2.0185   -2.5916    0.4574 H   0  0  0  0  0
   -2.8745    1.2878    1.7690 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  3 50  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5  6  2  0  0  0
  5 13  1  0  0  0
  6  7  1  0  0  0
  6 53  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 57  1  0  0  0
 24 25  2  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 60  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 62  1  0  0  0
 32 33  2  0  0  0
 32 36  1  0  0  0
 33 34  1  0  0  0
 34 40  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 35 37  1  0  0  0
 37 38  2  0  0  0
 37 63  1  0  0  0
 38 39  1  0  0  0
 38 41  1  0  0  0
 39 40  2  0  0  0
 39 64  1  0  0  0
 40 65  1  0  0  0
 42 66  1  0  0  0
 42 67  1  0  0  0
 42 68  1  0  0  0
 43 69  1  0  0  0
 43 70  1  0  0  0
 43 71  1  0  0  0
 44 72  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL15597014

>  <PubChem CID>
136268176

>  <Formula>
C31H27ClF4N6O2S

>  <Molecular Weight>
659.101000

>  <IUPAC Name>
1-(6-chloro-1,3-benzothiazol-2-yl)-3-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-[2-propan-2-yl-5-(trifluoromethyl)pyrazol-3-yl]-2H-indol-1-yl]phenyl]urea

>  <XlogP>
7.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC(C)N1C(=CC(=N1)C(F)(F)F)C2=C(C=C(C3=C2C(CN3C4=CC=CC=C4NC(=O)NC5=NC6=C(S5)C=C(C=C6)Cl)(C)C)O)F

>  <Isomeric SMILES>
CC(C)N1C(=CC(=N1)C(F)(F)F)C2=C(C=C(C3=C2C(CN3C4=CC=CC=C4NC(=O)NC5=NC6=C(S5)C=C(C=C6)Cl)(C)C)O)F

>  <InChI Std. ID>
InChI=1S/C31H27ClF4N6O2S/c1-15(2)42-21(13-24(40-42)31(34,35)36)25-17(33)12-22(43)27-26(25)30(3,4)14-41(27)20-8-6-5-7-18(20)37-28(44)39-29-38-19-10-9-16(32)11-23(19)45-29/h5-13,15,43H,14H2,1-4H3,(H2,37,38,39,44)

>  <InChI Key>
ACEJYDWLHGZUPJ-UHFFFAOYSA-N

