
 CHEMBL1078960

 60 62  0  0  0  0  0  0  0  0999 V2000
    9.3149    6.7884    2.1720 C   0  0  0  0  0
    9.2452    5.4144    1.5756 C   0  0  0  0  0
    8.1177    5.0121    0.8557 C   0  0  0  0  0
    8.0276    3.7107    0.3531 C   0  0  0  0  0
    9.0543    2.7833    0.5727 C   0  0  0  0  0
   10.1809    3.1874    1.2876 C   0  0  0  0  0
   10.2734    4.4913    1.7893 C   0  0  0  0  0
    8.8577    1.4817    0.0673 N   0  0  0  0  0
    9.7096    0.3904    0.1601 C   0  0  0  0  0
   10.8257    0.4070    0.6645 O   0  0  0  0  0
    9.1115   -0.7293   -0.4062 N   0  0  0  0  0
    9.6662   -2.0122   -0.5899 C   0  0  0  0  0
   10.9661   -2.3650   -0.2187 C   0  0  0  0  0
   11.4625   -3.6423   -0.4975 C   0  0  0  0  0
   10.6540   -4.5688   -1.1564 C   0  0  0  0  0
    9.3383   -4.2504   -1.4936 C   0  0  0  0  0
    8.8514   -2.9714   -1.2120 C   0  0  0  0  0
   11.3164   -6.1587   -1.5903 S   0  0  0  0  0
   12.4120   -6.4392   -0.6875 O   0  0  0  0  0
   10.2063   -7.0696   -1.7621 O   0  0  0  0  0
   11.8874   -5.8014   -3.1575 N   0  0  0  0  0
   13.0719   -6.5010   -3.5460 C   0  0  0  0  0
   14.3120   -6.0194   -3.1376 C   0  0  0  0  0
   15.4727   -6.7179   -3.4695 C   0  0  0  0  0
   15.4074   -7.8929   -4.2303 C   0  0  0  0  0
   14.1478   -8.3752   -4.6190 C   0  0  0  0  0
   12.9822   -7.6892   -4.2681 C   0  0  0  0  0
   16.6613   -8.6659   -4.5804 C   0  0  0  0  0
   17.5886   -8.0685   -5.6782 C   0  0  0  0  0
   16.8474   -7.8729   -7.0080 C   0  0  0  0  0
   18.2415   -6.7460   -5.2482 C   0  0  0  0  0
   18.6756   -9.0415   -5.9177 N   0  0  0  0  0
    8.8289    7.5210    1.5194 H   0  0  0  0  0
   10.3535    7.1081    2.3056 H   0  0  0  0  0
    8.8164    6.7959    3.1465 H   0  0  0  0  0
    7.2975    5.7063    0.6878 H   0  0  0  0  0
    7.1341    3.4332   -0.1993 H   0  0  0  0  0
   11.0064    2.5108    1.4846 H   0  0  0  0  0
   11.1578    4.7737    2.3567 H   0  0  0  0  0
    7.9997    1.3414   -0.4401 H   0  0  0  0  0
    8.1599   -0.6177   -0.7161 H   0  0  0  0  0
   11.6288   -1.6642    0.2802 H   0  0  0  0  0
   12.4825   -3.8944   -0.2139 H   0  0  0  0  0
    8.6961   -4.9756   -1.9874 H   0  0  0  0  0
    7.8308   -2.7319   -1.5005 H   0  0  0  0  0
   11.1180   -5.9987   -3.7996 H   0  0  0  0  0
   14.3810   -5.1092   -2.5485 H   0  0  0  0  0
   16.4271   -6.3398   -3.1124 H   0  0  0  0  0
   14.0649   -9.3030   -5.1820 H   0  0  0  0  0
   12.0180   -8.0984   -4.5557 H   0  0  0  0  0
   16.3618   -9.6789   -4.8875 H   0  0  0  0  0
   17.2307   -8.8114   -3.6513 H   0  0  0  0  0
   16.4053   -8.8111   -7.3623 H   0  0  0  0  0
   17.5238   -7.5082   -7.7908 H   0  0  0  0  0
   16.0414   -7.1370   -6.9135 H   0  0  0  0  0
   18.7019   -6.8308   -4.2570 H   0  0  0  0  0
   17.5152   -5.9275   -5.2203 H   0  0  0  0  0
   19.0266   -6.4396   -5.9502 H   0  0  0  0  0
   19.2299   -9.1541   -5.0688 H   0  0  0  0  0
   19.3151   -8.6786   -6.6244 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 18 21  1  0  0  0
 18 20  2  0  0  0
 18 19  2  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 30 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 31 58  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1078960

>  <PubChem CID>
46882270

>  <Formula>
C24H28N4O3S

>  <Molecular Weight>
452.573000

>  <IUPAC Name>
1-[4-[[4-(2-amino-2-methylpropyl)phenyl]sulfamoyl]phenyl]-3-(4-methylphenyl)urea

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)CC(C)(C)N

>  <Isomeric SMILES>
CC1=CC=C(C=C1)NC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=CC=C(C=C3)CC(C)(C)N

>  <InChI Std. ID>
InChI=1S/C24H28N4O3S/c1-17-4-8-19(9-5-17)26-23(29)27-20-12-14-22(15-13-20)32(30,31)28-21-10-6-18(7-11-21)16-24(2,3)25/h4-15,28H,16,25H2,1-3H3,(H2,26,27,29)

>  <InChI Key>
APRNMJWYFKJVAT-UHFFFAOYSA-N

