
 SCHEMBL15597099

 53 57  0  0  0  0  0  0  0  0999 V2000
   -0.1976   -3.2212    2.3123 C   0  0  0  0  0
   -0.2768   -1.7051    2.1075 C   0  0  0  0  0
    1.1326   -1.0929    2.2992 C   0  0  0  0  0
    1.4326   -0.1393    1.2258 N   0  0  0  0  0
    0.3075   -0.2262    0.3398 C   0  0  0  0  0
   -0.0082    0.5738   -0.7646 C   0  0  0  0  0
   -1.1058    0.2673   -1.5736 C   0  0  0  0  0
   -1.9409   -0.7997   -1.2464 C   0  0  0  0  0
   -1.7232   -1.5270   -0.0763 C   0  0  0  0  0
   -0.6173   -1.2246    0.7233 C   0  0  0  0  0
   -3.0040   -2.8552    0.3480 Br  0  0  0  0  0
    0.6842    1.7193   -1.0362 O   0  0  0  0  0
    2.7348    0.4121    1.0647 C   0  0  0  0  0
    3.1874    0.7328   -0.2336 C   0  0  0  0  0
    4.3474    1.4744   -0.4859 C   0  0  0  0  0
    5.1312    1.9030    0.5680 C   0  0  0  0  0
    4.7886    1.5255    1.8609 C   0  0  0  0  0
    3.6387    0.7495    2.1215 C   0  0  0  0  0
    3.5142    0.2136    3.4222 N   0  0  0  0  0
    3.9300    0.7728    4.6203 C   0  0  0  0  0
    4.3327    1.9180    4.7571 O   0  0  0  0  0
    3.7917   -0.1608    5.6304 N   0  0  0  0  0
    3.8665    0.0860    6.9754 C   0  0  0  0  0
    4.0213   -0.8950    7.8309 N   0  0  0  0  0
    4.0108   -0.3892    9.1195 C   0  0  0  0  0
    3.7977    0.9877    9.2186 C   0  0  0  0  0
    3.6279    1.6352    7.6333 S   0  0  0  0  0
    3.7449    1.6483   10.4569 C   0  0  0  0  0
    3.9267    0.8814   11.6105 C   0  0  0  0  0
    4.1470   -0.4908   11.5434 C   0  0  0  0  0
    4.1868   -1.1359   10.3022 C   0  0  0  0  0
    3.8749    1.7321   13.3003 Br  0  0  0  0  0
   -1.2458   -1.0804    3.1326 C   0  0  0  0  0
    0.3573   -3.7092    1.5040 H   0  0  0  0  0
   -1.1843   -3.6866    2.3739 H   0  0  0  0  0
    0.3085   -3.4551    3.2573 H   0  0  0  0  0
    1.8932   -1.8854    2.2951 H   0  0  0  0  0
    1.1445   -0.5882    3.2708 H   0  0  0  0  0
   -1.3344    0.8600   -2.4546 H   0  0  0  0  0
   -2.7919   -1.0216   -1.8863 H   0  0  0  0  0
    0.1820    2.2638   -1.6618 H   0  0  0  0  0
    2.6218    0.4080   -1.1017 H   0  0  0  0  0
    4.6177    1.7244   -1.5079 H   0  0  0  0  0
    6.0264    2.4915    0.3896 H   0  0  0  0  0
    5.4701    1.8034    2.6613 H   0  0  0  0  0
    2.9843   -0.6262    3.5180 H   0  0  0  0  0
    3.9144   -1.1337    5.3983 H   0  0  0  0  0
    3.5725    2.7190   10.5062 H   0  0  0  0  0
    4.2903   -1.0748   12.4494 H   0  0  0  0  0
    4.3565   -2.2064   10.2404 H   0  0  0  0  0
   -1.2782    0.0129    3.0413 H   0  0  0  0  0
   -0.9394   -1.3162    4.1583 H   0  0  0  0  0
   -2.2697   -1.4447    3.0037 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 12 41  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 44  1  0  0  0
 17 18  2  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 31  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 28  1  0  0  0
 28 29  2  0  0  0
 28 48  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 49  1  0  0  0
 31 50  1  0  0  0
 33 51  1  0  0  0
 33 52  1  0  0  0
 33 53  1  0  0  0
M  END

>  <Chemical Name>
SCHEMBL15597099

>  <PubChem CID>
90063070

>  <Formula>
C24H20Br2N4O2S

>  <Molecular Weight>
588.318000

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

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CN(C2=C(C=CC(=C21)Br)O)C3=CC=CC=C3NC(=O)NC4=NC5=C(S4)C=C(C=C5)Br)C

>  <Isomeric SMILES>
CC1(CN(C2=C(C=CC(=C21)Br)O)C3=CC=CC=C3NC(=O)NC4=NC5=C(S4)C=C(C=C5)Br)C

>  <InChI Std. ID>
InChI=1S/C24H20Br2N4O2S/c1-24(2)12-30(21-18(31)10-8-14(26)20(21)24)17-6-4-3-5-15(17)27-22(32)29-23-28-16-9-7-13(25)11-19(16)33-23/h3-11,31H,12H2,1-2H3,(H2,27,28,29,32)

>  <InChI Key>
BGMMSMUKZLDXDV-UHFFFAOYSA-N

