
 SCHEMBL15597039

 67 72  0  0  0  0  0  0  0  0999 V2000
    1.9317   -0.0959   -1.4146 C   0  0  0  0  0
    2.9891   -1.2022   -1.2804 C   0  0  0  0  0
    4.1266   -0.6996   -0.3397 C   0  0  0  0  0
    3.7512   -1.0872    1.0229 N   0  0  0  0  0
    3.0372   -2.3112    0.8228 C   0  0  0  0  0
    2.8551   -3.3577    1.7257 C   0  0  0  0  0
    2.0618   -4.4434    1.3758 C   0  0  0  0  0
    1.4741   -4.4951    0.1055 C   0  0  0  0  0
    1.6766   -3.4816   -0.8531 C   0  0  0  0  0
    2.4869   -2.3954   -0.4836 C   0  0  0  0  0
    1.0466   -3.6734   -2.1592 C   0  0  0  0  0
    0.7204   -4.8058   -2.7619 N   0  0  0  0  0
    0.1855   -4.4014   -3.9585 C   0  0  0  0  0
    0.1714   -3.0190   -4.0194 C   0  0  0  0  0
    0.6900   -2.5490   -2.8516 O   0  0  0  0  0
   -0.2787   -2.2692   -5.0980 C   0  0  0  0  0
   -0.7420   -3.0143   -6.1857 C   0  0  0  0  0
   -0.7604   -4.4153   -6.1694 C   0  0  0  0  0
   -0.3005   -5.1308   -5.0509 C   0  0  0  0  0
   -1.2965   -2.1824   -7.5895 Cl  0  0  0  0  0
    3.5049   -3.3688    2.9217 O   0  0  0  0  0
    4.4584   -0.5885    2.1344 C   0  0  0  0  0
    5.7906   -0.1514    2.0110 C   0  0  0  0  0
    6.5071    0.3463    3.1047 C   0  0  0  0  0
    5.9105    0.4094    4.3578 C   0  0  0  0  0
    4.5901   -0.0002    4.5163 C   0  0  0  0  0
    3.8582   -0.4688    3.4163 C   0  0  0  0  0
    2.4709   -0.6905    3.5328 N   0  0  0  0  0
    1.7820   -1.0841    4.6458 C   0  0  0  0  0
    2.2777   -1.5651    5.6629 O   0  0  0  0  0
    0.4131   -1.0245    4.5362 N   0  0  0  0  0
   -0.3764   -0.2343    3.6814 C   0  0  0  0  0
    0.0919    0.9330    3.0710 C   0  0  0  0  0
   -0.7212    1.6504    2.1889 C   0  0  0  0  0
   -2.0186    1.2184    1.9265 C   0  0  0  0  0
   -2.5029    0.0725    2.5566 C   0  0  0  0  0
   -1.6950   -0.6330    3.4561 C   0  0  0  0  0
   -2.6883    1.8469    0.9200 O   0  0  0  0  0
   -3.9633    2.3804    1.2533 C   0  0  0  0  0
   -3.8230    3.6172    1.7744 F   0  0  0  0  0
   -4.6870    2.4823    0.1144 F   0  0  0  0  0
   -4.6617    1.6137    2.1162 F   0  0  0  0  0
    3.6194   -1.5527   -2.6358 C   0  0  0  0  0
    1.5264    0.1963   -0.4388 H   0  0  0  0  0
    1.0841   -0.3943   -2.0343 H   0  0  0  0  0
    2.3646    0.7994   -1.8760 H   0  0  0  0  0
    4.2657    0.3854   -0.4315 H   0  0  0  0  0
    5.0800   -1.1805   -0.6050 H   0  0  0  0  0
    1.9144   -5.2719    2.0620 H   0  0  0  0  0
    0.8643   -5.3630   -0.1473 H   0  0  0  0  0
   -0.2529   -1.1874   -5.0920 H   0  0  0  0  0
   -1.1287   -4.9643   -7.0339 H   0  0  0  0  0
   -0.3057   -6.2151   -5.0342 H   0  0  0  0  0
    3.0293   -3.9246    3.5587 H   0  0  0  0  0
    6.3077   -0.2079    1.0585 H   0  0  0  0  0
    7.5336    0.6773    2.9746 H   0  0  0  0  0
    6.4637    0.7947    5.2101 H   0  0  0  0  0
    4.1255    0.0949    5.4935 H   0  0  0  0  0
    2.0131   -0.8909    2.6522 H   0  0  0  0  0
   -0.0606   -1.6056    5.2156 H   0  0  0  0  0
    1.0865    1.3211    3.2780 H   0  0  0  0  0
   -0.3245    2.5363    1.6988 H   0  0  0  0  0
   -3.4910   -0.3183    2.3306 H   0  0  0  0  0
   -2.0903   -1.5320    3.9221 H   0  0  0  0  0
    4.2974   -2.4107   -2.5513 H   0  0  0  0  0
    4.1998   -0.7076   -3.0236 H   0  0  0  0  0
    2.8808   -1.7987   -3.4001 H   0  0  0  0  0
  1  2  1  0  0  0
  1 44  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 47  1  0  0  0
  3 48  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  7  8  2  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 50  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 19  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 16 17  2  0  0  0
 16 51  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 52  1  0  0  0
 19 53  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 56  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 34 35  2  0  0  0
 34 62  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 36 37  2  0  0  0
 36 63  1  0  0  0
 37 64  1  0  0  0
 38 39  1  0  0  0
 39 42  1  0  0  0
 39 41  1  0  0  0
 39 40  1  0  0  0
 43 65  1  0  0  0
 43 66  1  0  0  0
 43 67  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL15597039

>  <PubChem CID>
136612401

>  <Formula>
C31H24ClF3N4O4

>  <Molecular Weight>
609.002000

>  <IUPAC Name>
1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)-7-hydroxy-3,3-dimethyl-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

>  <XlogP>
8.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1(CN(C2=C(C=CC(=C21)C3=NC4=C(O3)C=C(C=C4)Cl)O)C5=CC=CC=C5NC(=O)NC6=CC=C(C=C6)OC(F)(F)F)C

>  <Isomeric SMILES>
CC1(CN(C2=C(C=CC(=C21)C3=NC4=C(O3)C=C(C=C4)Cl)O)C5=CC=CC=C5NC(=O)NC6=CC=C(C=C6)OC(F)(F)F)C

>  <InChI Std. ID>
InChI=1S/C31H24ClF3N4O4/c1-30(2)16-39(27-24(40)14-12-20(26(27)30)28-37-22-13-7-17(32)15-25(22)42-28)23-6-4-3-5-21(23)38-29(41)36-18-8-10-19(11-9-18)43-31(33,34)35/h3-15,40H,16H2,1-2H3,(H2,36,38,41)

>  <InChI Key>
BIYSAXNMKCLVHI-UHFFFAOYSA-N

