
 CHEMBL218665

 45 46  0  0  0  0  0  0  0  0999 V2000
    3.3705    4.4558    2.0767 C   0  0  0  0  0
    3.3775    3.0289    2.4137 N   0  0  0  0  0
    2.8199    2.6765    3.7231 C   0  0  0  0  0
    3.5984    1.8943    1.2032 S   0  0  0  0  0
    3.1455    0.5817    1.5966 O   0  0  0  0  0
    3.1163    2.4896   -0.0318 O   0  0  0  0  0
    5.3805    1.8192    1.0560 C   0  0  0  0  0
    6.1839    1.3044    2.0994 C   0  0  0  0  0
    7.5818    1.2691    1.9018 C   0  0  0  0  0
    8.1662    1.6677    0.7025 C   0  0  0  0  0
    7.3811    2.1402   -0.3479 C   0  0  0  0  0
    5.9879    2.2364   -0.1526 C   0  0  0  0  0
    5.3094    2.7594   -1.2319 O   0  0  0  0  0
    7.9221    2.4223   -1.6259 N   0  0  0  0  0
    9.1475    2.0456   -2.1332 C   0  0  0  0  0
    9.9354    2.7474   -2.8846 N   0  0  0  0  0
    9.6766    4.0583   -3.3203 C   0  0  0  0  0
    9.3115    5.0806   -2.4340 C   0  0  0  0  0
    9.1201    6.3911   -2.8855 C   0  0  0  0  0
    9.3267    6.7064   -4.2266 C   0  0  0  0  0
    9.7267    5.7143   -5.1187 C   0  0  0  0  0
    9.8991    4.4011   -4.6662 C   0  0  0  0  0
   10.4721    3.1036   -5.9353 Br  0  0  0  0  0
    9.4573    0.7404   -1.8202 N   0  0  0  0  0
   10.3404    0.0424   -2.7285 C   0  0  0  0  0
   10.9977   -0.6130   -3.4212 N   0  0  0  0  0
    5.7249    0.8449    3.4658 C   0  0  0  0  0
    6.4944   -0.1835    3.9355 F   0  0  0  0  0
    5.8626    1.8383    4.3911 F   0  0  0  0  0
    4.4567    0.4021    3.5869 F   0  0  0  0  0
    4.0352    4.6714    1.2367 H   0  0  0  0  0
    3.7192    5.0478    2.9283 H   0  0  0  0  0
    2.3556    4.7741    1.8180 H   0  0  0  0  0
    2.0136    3.3637    3.9980 H   0  0  0  0  0
    3.6032    2.7494    4.4798 H   0  0  0  0  0
    2.4024    1.6682    3.7427 H   0  0  0  0  0
    8.2374    0.9123    2.6995 H   0  0  0  0  0
    9.2507    1.6177    0.6149 H   0  0  0  0  0
    4.3373    2.7443   -1.0822 H   0  0  0  0  0
    7.4357    3.1870   -2.0879 H   0  0  0  0  0
    9.1951    4.8677   -1.3741 H   0  0  0  0  0
    8.8303    7.1695   -2.1855 H   0  0  0  0  0
    9.1971    7.7284   -4.5754 H   0  0  0  0  0
    9.9137    5.9688   -6.1573 H   0  0  0  0  0
    8.6373    0.2009   -1.5827 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 24  1  0  0  0
 15 16  2  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 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  3  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL218665

>  <PubChem CID>
44419482

>  <Formula>
C17H15BrF3N5O3S

>  <Molecular Weight>
506.298000

>  <IUPAC Name>
2-(2-bromophenyl)-1-cyano-3-[3-(dimethylsulfamoyl)-2-hydroxy-4-(trifluoromethyl)phenyl]guanidine

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(C)S(=O)(=O)C1=C(C=CC(=C1O)NC(=NC2=CC=CC=C2Br)NC#N)C(F)(F)F

>  <Isomeric SMILES>
CN(C)S(=O)(=O)C1=C(C=CC(=C1O)NC(=NC2=CC=CC=C2Br)NC#N)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C17H15BrF3N5O3S/c1-26(2)30(28,29)15-10(17(19,20)21)7-8-13(14(15)27)25-16(23-9-22)24-12-6-4-3-5-11(12)18/h3-8,27H,1-2H3,(H2,23,24,25)

>  <InChI Key>
CSVHKWZKMWYMAX-UHFFFAOYSA-N

