
 CHEMBL1762250

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.9869    2.7404    6.9552 C   0  0  0  0  0
    3.8494    3.2152    5.7915 C   0  0  0  0  0
    4.7464    2.1420    5.1057 C   0  0  0  0  0
    5.6934    1.5135    6.1428 C   0  0  0  0  0
    3.8684    1.0491    4.4700 C   0  0  0  0  0
    5.5015    2.8395    4.0405 N   0  0  0  0  0
    6.4502    2.2724    3.2366 C   0  0  0  0  0
    6.9543    1.1788    3.4065 O   0  0  0  0  0
    6.7803    3.1006    2.1773 N   0  0  0  0  0
    7.7705    2.6871    0.9072 S   0  0  0  0  0
    7.6570    1.2817    0.5987 O   0  0  0  0  0
    7.4807    3.6724   -0.1207 O   0  0  0  0  0
    9.3820    3.0189    1.5329 C   0  0  0  0  0
   10.0409    4.2488    1.3493 C   0  0  0  0  0
   11.3107    4.3602    1.9328 C   0  0  0  0  0
   11.8853    3.2657    2.5655 C   0  0  0  0  0
   11.2817    2.0695    2.6865 N   0  0  0  0  0
   10.0356    1.9709    2.1690 C   0  0  0  0  0
    9.4145    5.3547    0.7481 N   0  0  0  0  0
   10.2072    6.4316    0.1583 C   0  0  0  0  0
    9.3075    7.5525   -0.4085 C   0  0  0  0  0
    9.8253    7.7180   -1.8509 C   0  0  0  0  0
    9.3176    6.5371   -2.6918 C   0  0  0  0  0
   10.1579    5.3635   -2.1709 C   0  0  0  0  0
   11.0341    6.0128   -1.0808 C   0  0  0  0  0
   11.3103    7.3821   -1.7080 C   0  0  0  0  0
    2.3824    3.5737    7.3296 H   0  0  0  0  0
    3.5951    2.3820    7.7902 H   0  0  0  0  0
    2.2985    1.9461    6.6549 H   0  0  0  0  0
    4.4846    4.0356    6.1525 H   0  0  0  0  0
    3.1858    3.6633    5.0392 H   0  0  0  0  0
    6.3170    2.2785    6.6182 H   0  0  0  0  0
    6.3650    0.7734    5.6987 H   0  0  0  0  0
    5.1397    0.9887    6.9283 H   0  0  0  0  0
    3.1579    1.4840    3.7571 H   0  0  0  0  0
    3.2970    0.4956    5.2217 H   0  0  0  0  0
    4.4694    0.3171    3.9198 H   0  0  0  0  0
    5.1409    3.7311    3.7433 H   0  0  0  0  0
    6.3243    3.9908    2.0369 H   0  0  0  0  0
   11.8752    5.2847    1.9110 H   0  0  0  0  0
   12.8757    3.3346    3.0073 H   0  0  0  0  0
    9.5692    0.9956    2.2970 H   0  0  0  0  0
    8.6503    5.0642    0.1231 H   0  0  0  0  0
   10.8534    6.8890    0.9177 H   0  0  0  0  0
    9.4692    8.4774    0.1577 H   0  0  0  0  0
    8.2373    7.3214   -0.3750 H   0  0  0  0  0
    9.6022    8.6937   -2.2871 H   0  0  0  0  0
    9.5196    6.7016   -3.7565 H   0  0  0  0  0
    8.2437    6.3642   -2.5711 H   0  0  0  0  0
   10.7846    4.9699   -2.9799 H   0  0  0  0  0
    9.5396    4.5392   -1.8084 H   0  0  0  0  0
   11.9249    5.4281   -0.8418 H   0  0  0  0  0
   11.8472    8.0646   -1.0408 H   0  0  0  0  0
   11.8349    7.3200   -2.6675 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  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  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
 22 47  1  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1762250

>  <PubChem CID>
54580461

>  <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-(2-methylbutan-2-yl)urea

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C)(C)NC(=O)NS(=O)(=O)C1=C(C=CN=C1)NC2CC3CCC2C3

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

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

>  <InChI Key>
GLDQUPKNVVPTGP-GZBFAFLISA-N

