
 CHEMBL487444

 56 58  0  0  0  0  0  0  0  0999 V2000
    4.0609    7.5619   -5.1103 C   0  0  0  0  0
    4.2193    7.5156   -3.6665 N   0  0  0  0  0
    2.9331    7.6207   -2.9732 C   0  0  0  0  0
    3.0826    7.7933   -1.4467 C   0  0  0  0  0
    3.9891    6.8239   -0.8467 N   0  0  0  0  0
    5.3298    7.1317   -0.6948 C   0  0  0  0  0
    5.7802    8.2419   -0.9458 O   0  0  0  0  0
    6.0275    6.0482   -0.2011 N   0  0  0  0  0
    7.4151    5.9533    0.0333 C   0  0  0  0  0
    8.3247    6.9666   -0.2815 C   0  0  0  0  0
    9.6925    6.7995   -0.0428 C   0  0  0  0  0
   10.1569    5.6050    0.5061 C   0  0  0  0  0
    9.2641    4.5853    0.8409 C   0  0  0  0  0
    7.8961    4.7625    0.5994 C   0  0  0  0  0
   11.9004    5.3864    0.7734 S   0  0  0  0  0
   12.5129    6.6957    0.8397 O   0  0  0  0  0
   12.0766    4.4168    1.8340 O   0  0  0  0  0
   12.3273    4.6437   -0.6929 N   0  0  0  0  0
   13.7418    4.4468   -0.8860 C   0  0  0  0  0
   14.4925    5.5111   -1.3901 C   0  0  0  0  0
   15.8512    5.3434   -1.6555 C   0  0  0  0  0
   16.4565    4.1061   -1.4401 C   0  0  0  0  0
   15.7152    3.0428   -0.9175 C   0  0  0  0  0
   14.3688    3.2236   -0.5777 C   0  0  0  0  0
   13.5621    2.1325    0.0263 C   0  0  0  0  0
   12.4206    1.9788   -0.4177 O   0  0  0  0  0
   14.0284    1.2825    1.1669 C   0  0  0  0  0
   15.2834    1.4003    1.7777 C   0  0  0  0  0
   15.6492    0.5447    2.8235 C   0  0  0  0  0
   14.7494   -0.4037    3.3026 C   0  0  0  0  0
   13.4805   -0.4987    2.7394 C   0  0  0  0  0
   13.1256    0.3339    1.6747 C   0  0  0  0  0
    5.0446    7.5220   -5.5886 H   0  0  0  0  0
    3.5659    8.4820   -5.4375 H   0  0  0  0  0
    3.4872    6.7005   -5.4673 H   0  0  0  0  0
    4.8410    8.2645   -3.3475 H   0  0  0  0  0
    2.3597    6.7060   -3.1658 H   0  0  0  0  0
    2.3497    8.4672   -3.3548 H   0  0  0  0  0
    2.1064    7.6542   -0.9702 H   0  0  0  0  0
    3.4265    8.8079   -1.2169 H   0  0  0  0  0
    3.7893    5.8590   -1.0590 H   0  0  0  0  0
    5.4636    5.2640    0.0853 H   0  0  0  0  0
    8.0016    7.9044   -0.7234 H   0  0  0  0  0
   10.3807    7.6012   -0.3004 H   0  0  0  0  0
    9.6205    3.6538    1.2759 H   0  0  0  0  0
    7.2149    3.9549    0.8554 H   0  0  0  0  0
   11.8554    3.7245   -0.7257 H   0  0  0  0  0
   14.0171    6.4681   -1.5930 H   0  0  0  0  0
   16.4303    6.1739   -2.0531 H   0  0  0  0  0
   17.5080    3.9696   -1.6833 H   0  0  0  0  0
   16.2002    2.0779   -0.7956 H   0  0  0  0  0
   16.0039    2.1533    1.4803 H   0  0  0  0  0
   16.6358    0.6293    3.2735 H   0  0  0  0  0
   15.0312   -1.0569    4.1247 H   0  0  0  0  0
   12.7629   -1.2162    3.1289 H   0  0  0  0  0
   12.1259    0.2474    1.2527 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  1  0  0  0
  2 36  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 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 44  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 46  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 52  1  0  0  0
 29 30  2  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 30 54  1  0  0  0
 31 32  2  0  0  0
 31 55  1  0  0  0
 32 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL487444

>  <PubChem CID>
24895252

>  <Formula>
C23H24N4O4S

>  <Molecular Weight>
452.529000

>  <IUPAC Name>
1-[4-[(2-benzoylphenyl)sulfamoyl]phenyl]-3-[2-(methylamino)ethyl]urea

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CNCCNC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3

>  <Isomeric SMILES>
CNCCNC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=CC=C2C(=O)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H24N4O4S/c1-24-15-16-25-23(29)26-18-11-13-19(14-12-18)32(30,31)27-21-10-6-5-9-20(21)22(28)17-7-3-2-4-8-17/h2-14,24,27H,15-16H2,1H3,(H2,25,26,29)

>  <InChI Key>
BRSOXCCXUITPHC-UHFFFAOYSA-N

