
 CHEMBL2402434

 46 47  0  0  0  0  0  0  0  0999 V2000
    2.6165    0.9484    3.5406 C   0  0  0  0  0
    3.6731    0.6941    2.5071 C   0  0  0  0  0
    4.6261   -0.3107    2.6936 C   0  0  0  0  0
    5.5669   -0.5925    1.6962 C   0  0  0  0  0
    5.5536    0.0939    0.4782 C   0  0  0  0  0
    4.6204    1.1259    0.3149 C   0  0  0  0  0
    3.6831    1.4176    1.3115 C   0  0  0  0  0
    6.4310   -0.1871   -0.5962 N   0  0  0  0  0
    7.1218   -1.3731   -0.9404 C   0  0  0  0  0
    8.2019   -1.3920   -1.8457 C   0  0  0  0  0
    8.8878   -2.5870   -2.1425 C   0  0  0  0  0
    8.4479   -3.8009   -1.6205 C   0  0  0  0  0
    7.3172   -3.8198   -0.8096 C   0  0  0  0  0
    6.6581   -2.6252   -0.4956 C   0  0  0  0  0
    9.1307   -5.0225   -1.9360 C   0  0  0  0  0
    9.6737   -6.0180   -2.1739 N   0  0  0  0  0
    8.8001    0.0870   -2.6304 S   0  0  0  0  0
    8.3835    1.2130   -1.8136 O   0  0  0  0  0
   10.1948   -0.0875   -2.9680 O   0  0  0  0  0
    7.9135    0.2235   -4.0295 N   0  0  0  0  0
    7.8536   -0.7188   -5.0413 C   0  0  0  0  0
    8.3627   -1.8234   -4.9636 O   0  0  0  0  0
    7.1540   -0.2717   -6.1250 N   0  0  0  0  0
    7.0065   -1.0691   -7.3364 C   0  0  0  0  0
    5.9218   -0.4688   -8.2274 C   0  0  0  0  0
    8.3232   -1.1764   -8.1051 C   0  0  0  0  0
    2.9472    0.6245    4.5329 H   0  0  0  0  0
    1.7044    0.4012    3.2813 H   0  0  0  0  0
    2.3843    2.0163    3.6052 H   0  0  0  0  0
    4.6450   -0.8863    3.6165 H   0  0  0  0  0
    6.3150   -1.3535    1.8981 H   0  0  0  0  0
    4.5972    1.6940   -0.6117 H   0  0  0  0  0
    2.9530    2.2052    1.1402 H   0  0  0  0  0
    6.9621    0.6646   -0.8199 H   0  0  0  0  0
    9.7457   -2.5718   -2.8162 H   0  0  0  0  0
    6.9307   -4.7593   -0.4180 H   0  0  0  0  0
    5.7534   -2.6965    0.1042 H   0  0  0  0  0
    7.3412    1.0556   -4.0581 H   0  0  0  0  0
    6.9328    0.7106   -6.1700 H   0  0  0  0  0
    6.6978   -2.0765   -7.0314 H   0  0  0  0  0
    6.1858    0.5473   -8.5427 H   0  0  0  0  0
    4.9671   -0.4103   -7.6939 H   0  0  0  0  0
    5.7717   -1.0753   -9.1267 H   0  0  0  0  0
    8.7058   -0.1870   -8.3777 H   0  0  0  0  0
    8.1909   -1.7586   -9.0234 H   0  0  0  0  0
    9.0936   -1.6743   -7.5074 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 17  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 37  1  0  0  0
 15 16  3  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
 25 42  1  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 26 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2402434

>  <PubChem CID>
71740561

>  <Formula>
C18H20N4O3S

>  <Molecular Weight>
372.443000

>  <IUPAC Name>
1-[5-cyano-2-(4-methylanilino)phenyl]sulfonyl-3-propan-2-ylurea

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C18H20N4O3S/c1-12(2)20-18(23)22-26(24,25)17-10-14(11-19)6-9-16(17)21-15-7-4-13(3)5-8-15/h4-10,12,21H,1-3H3,(H2,20,22,23)

>  <InChI Key>
ASEUFEDRJWDPIT-UHFFFAOYSA-N

