
 CHEMBL1762268

 54 56  0  0  0  0  0  0  0  0999 V2000
    7.7542    2.8058    5.5532 C   0  0  0  0  0
    8.2607    4.0366    4.7894 C   0  0  0  0  0
    7.2188    5.1647    4.9074 C   0  0  0  0  0
    9.5657    4.5457    5.4266 C   0  0  0  0  0
    8.3956    3.7100    3.3607 N   0  0  0  0  0
    9.4250    3.0023    2.8020 C   0  0  0  0  0
   10.4054    2.6574    3.4449 O   0  0  0  0  0
    9.3468    2.6952    1.4225 N   0  0  0  0  0
   10.4846    2.0277    0.7443 C   0  0  0  0  0
    8.0093    2.9665    0.4298 S   0  0  0  0  0
    8.2496    2.3816   -0.8729 O   0  0  0  0  0
    6.8255    2.6028    1.1862 O   0  0  0  0  0
    7.9864    4.7200    0.1990 C   0  0  0  0  0
    6.9204    5.5471    0.6011 C   0  0  0  0  0
    7.0713    6.9132    0.3249 C   0  0  0  0  0
    8.2036    7.3759   -0.3348 C   0  0  0  0  0
    9.2110    6.5821   -0.7408 N   0  0  0  0  0
    9.0751    5.2658   -0.4706 C   0  0  0  0  0
    5.8458    5.0701    1.3484 N   0  0  0  0  0
    4.6934    5.8638    1.7492 C   0  0  0  0  0
    3.9246    5.1965    2.9098 C   0  0  0  0  0
    2.4691    5.1907    2.4085 C   0  0  0  0  0
    2.3231    4.0817    1.3573 C   0  0  0  0  0
    3.0931    4.6500    0.1567 C   0  0  0  0  0
    3.5979    6.0139    0.6700 C   0  0  0  0  0
    2.4135    6.4497    1.5419 C   0  0  0  0  0
    8.4617    1.9720    5.4808 H   0  0  0  0  0
    6.7986    2.4559    5.1458 H   0  0  0  0  0
    7.6044    3.0292    6.6154 H   0  0  0  0  0
    6.2475    4.8422    4.5215 H   0  0  0  0  0
    7.5258    6.0440    4.3295 H   0  0  0  0  0
    7.0754    5.4756    5.9483 H   0  0  0  0  0
   10.2975    3.7439    5.5640 H   0  0  0  0  0
    9.3813    4.9667    6.4219 H   0  0  0  0  0
   10.0307    5.3247    4.8118 H   0  0  0  0  0
    7.5272    3.7194    2.8377 H   0  0  0  0  0
   11.3633    1.9565    1.3918 H   0  0  0  0  0
   10.7954    2.5878   -0.1410 H   0  0  0  0  0
   10.2036    1.0093    0.4600 H   0  0  0  0  0
    6.3219    7.6434    0.6063 H   0  0  0  0  0
    8.3271    8.4327   -0.5548 H   0  0  0  0  0
    9.9000    4.6535   -0.8243 H   0  0  0  0  0
    5.6540    4.0671    1.2373 H   0  0  0  0  0
    5.0134    6.8509    2.1057 H   0  0  0  0  0
    4.0109    5.8142    3.8114 H   0  0  0  0  0
    4.2817    4.1903    3.1547 H   0  0  0  0  0
    1.7310    5.1346    3.2111 H   0  0  0  0  0
    1.2692    3.9307    1.0960 H   0  0  0  0  0
    2.7309    3.1236    1.6943 H   0  0  0  0  0
    2.4047    4.7905   -0.6857 H   0  0  0  0  0
    3.8933    3.9843   -0.1767 H   0  0  0  0  0
    3.8596    6.7063   -0.1330 H   0  0  0  0  0
    2.6032    7.3701    2.1045 H   0  0  0  0  0
    1.4756    6.5488    0.9850 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  1  0  0  0
 20 25  1  0  0  0
 20 44  1  0  0  0
 21 22  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
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 23 24  1  0  0  0
 23 48  1  0  0  0
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 24 25  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
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 26 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1762268

>  <PubChem CID>
54583451

>  <Formula>
C18H28N4O3S

>  <Molecular Weight>
380.507000

>  <IUPAC Name>
1-[4-[[(1S,3R,4R)-3-bicyclo[2.2.1]heptanyl]amino]pyridin-3-yl]sulfonyl-3-tert-butyl-1-methylurea

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(C)NC(=O)N(C)S(=O)(=O)C1=C(C=CN=C1)NC2CC3CCC2C3

>  <Isomeric SMILES>
CC(C)(C)NC(=O)N(C)S(=O)(=O)C1=C(C=CN=C1)N[C@@H]2C[C@H]3CC[C@@H]2C3

>  <InChI Std. ID>
InChI=1S/C18H28N4O3S/c1-18(2,3)21-17(23)22(4)26(24,25)16-11-19-8-7-14(16)20-15-10-12-5-6-13(15)9-12/h7-8,11-13,15H,5-6,9-10H2,1-4H3,(H,19,20)(H,21,23)/t12-,13+,15+/m0/s1

>  <InChI Key>
DTNIFHDQESVTDC-GZBFAFLISA-N

