
 SCHEMBL17077215

 67 71  0  0  0  0  0  0  0  0999 V2000
    1.4325    2.7843   -2.3649 C   0  0  0  0  0
    2.5584    1.9902   -1.7711 C   0  0  0  0  0
    2.7950    2.1641   -0.4535 N   0  0  0  0  0
    3.6603    1.3145    0.1285 C   0  0  0  0  0
    4.2969    0.2827   -0.5449 C   0  0  0  0  0
    4.1256    0.1391   -1.9236 C   0  0  0  0  0
    3.2237    1.0283   -2.5332 C   0  0  0  0  0
    4.7219   -1.0007   -2.6640 C   0  0  0  0  0
    3.8697   -1.7927   -3.4749 C   0  0  0  0  0
    4.3011   -2.9292   -4.1559 C   0  0  0  0  0
    5.5985   -3.3671   -3.9850 C   0  0  0  0  0
    6.4665   -2.6557   -3.1646 C   0  0  0  0  0
    6.0673   -1.4242   -2.5877 C   0  0  0  0  0
    7.3199   -0.7473   -2.0420 C   0  0  0  0  0
    8.4368   -1.7130   -2.5617 C   0  0  0  0  0
    7.8025   -3.0099   -2.8511 N   0  0  0  0  0
    8.4544   -4.2088   -2.4872 C   0  0  0  0  0
    9.8586   -4.2813   -2.6274 C   0  0  0  0  0
   10.5865   -5.4340   -2.3126 C   0  0  0  0  0
    9.9286   -6.5683   -1.8641 C   0  0  0  0  0
    8.5444   -6.5489   -1.7336 C   0  0  0  0  0
    7.8060   -5.3900   -2.0296 C   0  0  0  0  0
    6.4191   -5.4130   -1.7697 N   0  0  0  0  0
    5.5798   -6.4402   -2.1609 C   0  0  0  0  0
    5.9214   -7.4469   -2.7737 O   0  0  0  0  0
    4.2387   -6.1812   -1.9586 N   0  0  0  0  0
    3.6800   -5.2878   -1.0385 C   0  0  0  0  0
    2.5729   -4.5293   -1.4130 C   0  0  0  0  0
    2.0871   -3.5454   -0.5463 C   0  0  0  0  0
    2.6591   -3.3559    0.7168 C   0  0  0  0  0
    3.6799   -4.2071    1.1342 C   0  0  0  0  0
    4.2075   -5.1490    0.2467 C   0  0  0  0  0
    2.1386   -2.3151    1.4270 O   0  0  0  0  0
    2.8635   -1.8537    2.5551 C   0  0  0  0  0
    2.4712   -0.5907    2.8369 F   0  0  0  0  0
    2.6093   -2.6289    3.6284 F   0  0  0  0  0
    4.1976   -1.8189    2.3297 F   0  0  0  0  0
    7.5316    0.6425   -2.6618 C   0  0  0  0  0
    7.4370   -0.6696   -0.5154 C   0  0  0  0  0
    5.9858   -4.4737   -4.6765 O   0  0  0  0  0
    2.5726   -1.4695   -3.6083 F   0  0  0  0  0
    1.1937    3.6491   -1.7369 H   0  0  0  0  0
    0.5380    2.1549   -2.4287 H   0  0  0  0  0
    1.6871    3.1463   -3.3643 H   0  0  0  0  0
    3.8070    1.4619    1.1944 H   0  0  0  0  0
    4.8787   -0.4262    0.0299 H   0  0  0  0  0
    2.9791    0.9309   -3.5883 H   0  0  0  0  0
    3.6114   -3.4735   -4.7921 H   0  0  0  0  0
    9.2576   -1.7901   -1.8376 H   0  0  0  0  0
    8.8781   -1.3378   -3.4962 H   0  0  0  0  0
   10.4168   -3.4317   -3.0145 H   0  0  0  0  0
   11.6671   -5.4437   -2.4282 H   0  0  0  0  0
   10.4845   -7.4682   -1.6133 H   0  0  0  0  0
    8.0430   -7.4410   -1.3630 H   0  0  0  0  0
    5.9682   -4.5116   -1.7444 H   0  0  0  0  0
    3.6511   -6.5821   -2.6795 H   0  0  0  0  0
    2.1318   -4.6297   -2.4005 H   0  0  0  0  0
    1.2765   -2.8980   -0.8760 H   0  0  0  0  0
    4.1030   -4.1617    2.1346 H   0  0  0  0  0
    5.0160   -5.7951    0.5820 H   0  0  0  0  0
    7.4642    0.6097   -3.7561 H   0  0  0  0  0
    8.5187    1.0412   -2.4021 H   0  0  0  0  0
    6.7826    1.3613   -2.3131 H   0  0  0  0  0
    7.0624   -1.5773   -0.0305 H   0  0  0  0  0
    6.9068    0.1942   -0.1095 H   0  0  0  0  0
    8.4808   -0.5310   -0.2067 H   0  0  0  0  0
    6.9225   -4.6363   -4.4563 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 45  1  0  0  0
  5  6  1  0  0  0
  5 46  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 47  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 15 50  1  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  2  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 56  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 57  1  0  0  0
 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 30 33  1  0  0  0
 31 32  2  0  0  0
 31 59  1  0  0  0
 32 60  1  0  0  0
 33 34  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
 38 61  1  0  0  0
 38 62  1  0  0  0
 38 63  1  0  0  0
 39 64  1  0  0  0
 39 65  1  0  0  0
 39 66  1  0  0  0
 40 67  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL17077215

>  <PubChem CID>
136970193

>  <Formula>
C30H26F4N4O3

>  <Molecular Weight>
566.557000

>  <IUPAC Name>
1-[2-[5-fluoro-7-hydroxy-3,3-dimethyl-4-(2-methylpyridin-4-yl)-2H-indol-1-yl]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NC=CC(=C1)C2=C(C=C(C3=C2C(CN3C4=CC=CC=C4NC(=O)NC5=CC=C(C=C5)OC(F)(F)F)(C)C)O)F

>  <Isomeric SMILES>
CC1=NC=CC(=C1)C2=C(C=C(C3=C2C(CN3C4=CC=CC=C4NC(=O)NC5=CC=C(C=C5)OC(F)(F)F)(C)C)O)F

>  <InChI Std. ID>
InChI=1S/C30H26F4N4O3/c1-17-14-18(12-13-35-17)25-21(31)15-24(39)27-26(25)29(2,3)16-38(27)23-7-5-4-6-22(23)37-28(40)36-19-8-10-20(11-9-19)41-30(32,33)34/h4-15,39H,16H2,1-3H3,(H2,36,37,40)

>  <InChI Key>
BETXAOLEPUGGGZ-UHFFFAOYSA-N

