
 CHEMBL2402429

 49 50  0  0  0  0  0  0  0  0999 V2000
    4.7002   -1.1854   -2.3920 C   0  0  0  0  0
    4.0478   -0.5029   -1.2216 C   0  0  0  0  0
    4.7626    0.4801   -0.5165 C   0  0  0  0  0
    4.2045    1.1059    0.5974 C   0  0  0  0  0
    2.9355    0.7416    1.0324 C   0  0  0  0  0
    2.2224   -0.2448    0.3494 C   0  0  0  0  0
    2.7496   -0.8553   -0.8004 C   0  0  0  0  0
    2.0763   -1.9382   -1.4387 N   0  0  0  0  0
    0.6713   -2.1198   -1.5599 C   0  0  0  0  0
    0.0718   -3.3863   -1.7025 C   0  0  0  0  0
   -1.3265   -3.5204   -1.8014 C   0  0  0  0  0
   -2.1425   -2.3898   -1.8406 C   0  0  0  0  0
   -1.5580   -1.1251   -1.8035 C   0  0  0  0  0
   -0.1694   -0.9969   -1.6861 C   0  0  0  0  0
   -3.5678   -2.5226   -1.9210 C   0  0  0  0  0
   -4.7241   -2.6129   -1.9703 N   0  0  0  0  0
    1.0302   -4.8837   -1.6496 S   0  0  0  0  0
    2.2367   -4.5900   -0.8970 O   0  0  0  0  0
    0.1769   -5.9809   -1.2532 O   0  0  0  0  0
    1.5485   -5.1230   -3.2096 N   0  0  0  0  0
    0.7258   -5.2382   -4.3179 C   0  0  0  0  0
   -0.4852   -5.1471   -4.2453 O   0  0  0  0  0
    1.4475   -5.4209   -5.4591 N   0  0  0  0  0
    0.9481   -5.5437   -6.8418 C   0  0  0  0  0
    1.1748   -6.9841   -7.3268 C   0  0  0  0  0
   -0.5353   -5.1879   -7.0296 C   0  0  0  0  0
    1.7853   -4.5856   -7.7071 C   0  0  0  0  0
    5.5742   -0.6258   -2.7424 H   0  0  0  0  0
    4.0079   -1.2584   -3.2369 H   0  0  0  0  0
    5.0292   -2.1889   -2.1040 H   0  0  0  0  0
    5.7666    0.7591   -0.8287 H   0  0  0  0  0
    4.7678    1.8641    1.1353 H   0  0  0  0  0
    2.5057    1.2094    1.9142 H   0  0  0  0  0
    1.2529   -0.5444    0.7384 H   0  0  0  0  0
    2.5188   -2.7954   -1.0754 H   0  0  0  0  0
   -1.7766   -4.5118   -1.8658 H   0  0  0  0  0
   -2.1726   -0.2280   -1.8617 H   0  0  0  0  0
    0.2549    0.0062   -1.6812 H   0  0  0  0  0
    2.5523   -5.0603   -3.3031 H   0  0  0  0  0
    2.4309   -5.6030   -5.3361 H   0  0  0  0  0
    2.2314   -7.2670   -7.2538 H   0  0  0  0  0
    0.8702   -7.1042   -8.3731 H   0  0  0  0  0
    0.6033   -7.6992   -6.7246 H   0  0  0  0  0
   -0.7533   -4.1752   -6.6732 H   0  0  0  0  0
   -1.1880   -5.8881   -6.4965 H   0  0  0  0  0
   -0.8197   -5.2330   -8.0876 H   0  0  0  0  0
    1.6752   -3.5514   -7.3593 H   0  0  0  0  0
    1.4835   -4.6227   -8.7593 H   0  0  0  0  0
    2.8523   -4.8323   -7.6541 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 35  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 36  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 37  1  0  0  0
 14 38  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 39  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 40  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  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
 27 47  1  0  0  0
 27 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2402429

>  <PubChem CID>
71740444

>  <Formula>
C19H22N4O3S

>  <Molecular Weight>
386.470000

>  <IUPAC Name>
1-tert-butyl-3-[5-cyano-2-(2-methylanilino)phenyl]sulfonylurea

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=CC=C1NC2=C(C=C(C=C2)C#N)S(=O)(=O)NC(=O)NC(C)(C)C

>  <Isomeric SMILES>
CC1=CC=CC=C1NC2=C(C=C(C=C2)C#N)S(=O)(=O)NC(=O)NC(C)(C)C

>  <InChI Std. ID>
InChI=1S/C19H22N4O3S/c1-13-7-5-6-8-15(13)21-16-10-9-14(12-20)11-17(16)27(25,26)23-18(24)22-19(2,3)4/h5-11,21H,1-4H3,(H2,22,23,24)

>  <InChI Key>
BITMRSCNJDVZIS-UHFFFAOYSA-N

