
 CHEMBL105495

 50 51  0  0  0  0  0  0  0  0999 V2000
   -4.6903   -1.0763   -4.6972 C   0  0  0  0  0
   -5.0807   -1.4007   -5.9986 C   0  0  0  0  0
   -6.3425   -1.9441   -6.2279 C   0  0  0  0  0
   -7.2164   -2.1704   -5.1666 C   0  0  0  0  0
   -6.8241   -1.8531   -3.8637 C   0  0  0  0  0
   -5.5549   -1.3054   -3.6165 C   0  0  0  0  0
   -5.1435   -0.9161   -2.2143 C   0  0  0  0  0
   -5.8065    0.3440   -1.8251 N   0  0  0  0  0
   -5.3319    0.9209   -0.3292 S   0  0  0  0  0
   -6.0388    0.1466    0.6577 O   0  0  0  0  0
   -3.9008    1.0775   -0.3385 O   0  0  0  0  0
   -6.0115    2.4398   -0.4387 N   0  0  0  0  0
   -7.4740    2.5446   -0.4500 C   0  0  0  0  0
   -7.8930    4.0113   -0.3771 C   0  0  0  0  0
   -9.4167    4.1241   -0.4431 C   0  0  0  0  0
   -9.8942    5.5757   -0.4395 C   0  0  0  0  0
  -11.4187    5.6357   -0.5571 C   0  0  0  0  0
  -11.9327    7.0746   -0.5957 C   0  0  0  0  0
  -13.4560    7.1054   -0.7400 C   0  0  0  0  0
  -13.9723    8.4970   -0.8022 C   0  0  0  0  0
  -14.2096    9.3464   -1.8614 C   0  0  0  0  0
  -14.6999   10.5490   -1.4244 N   0  0  0  0  0
  -14.7657   10.4427   -0.1180 C   0  0  0  0  0
  -14.3364    9.2183    0.3075 N   0  0  0  0  0
   -6.8278   -2.3322   -7.8321 Cl  0  0  0  0  0
   -3.7075   -0.6382   -4.5320 H   0  0  0  0  0
   -4.3994   -1.2213   -6.8261 H   0  0  0  0  0
   -8.2026   -2.5899   -5.3475 H   0  0  0  0  0
   -7.5166   -2.0336   -3.0442 H   0  0  0  0  0
   -4.0544   -0.8079   -2.1703 H   0  0  0  0  0
   -5.4304   -1.7206   -1.5263 H   0  0  0  0  0
   -6.8141    0.2024   -1.8138 H   0  0  0  0  0
   -5.5126    2.9987   -1.1298 H   0  0  0  0  0
   -7.8961    2.0022    0.4025 H   0  0  0  0  0
   -7.8650    2.1082   -1.3748 H   0  0  0  0  0
   -7.4411    4.5690   -1.2067 H   0  0  0  0  0
   -7.5207    4.4626    0.5507 H   0  0  0  0  0
   -9.8591    3.5915    0.4079 H   0  0  0  0  0
   -9.7770    3.6282   -1.3532 H   0  0  0  0  0
   -9.4378    6.1170   -1.2768 H   0  0  0  0  0
   -9.5719    6.0711    0.4840 H   0  0  0  0  0
  -11.8723    5.1070    0.2903 H   0  0  0  0  0
  -11.7346    5.1128   -1.4684 H   0  0  0  0  0
  -11.4680    7.6092   -1.4339 H   0  0  0  0  0
  -11.6322    7.5986    0.3203 H   0  0  0  0  0
  -13.9211    6.5747    0.1001 H   0  0  0  0  0
  -13.7524    6.5709   -1.6511 H   0  0  0  0  0
  -14.0540    9.1548   -2.9155 H   0  0  0  0  0
  -15.1117   11.2076    0.5641 H   0  0  0  0  0
  -14.2976    8.9066    1.2680 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  2  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
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 24 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL105495

>  <PubChem CID>
44335873

>  <Formula>
C17H25ClN4O2S

>  <Molecular Weight>
384.923000

>  <IUPAC Name>
N-[(4-chlorophenyl)methylsulfamoyl]-7-(1H-imidazol-5-yl)heptan-1-amine

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=CC=C1CNS(=O)(=O)NCCCCCCCC2=CN=CN2)Cl

>  <Isomeric SMILES>
C1=CC(=CC=C1CNS(=O)(=O)NCCCCCCCC2=CN=CN2)Cl

>  <InChI Std. ID>
InChI=1S/C17H25ClN4O2S/c18-16-9-7-15(8-10-16)12-22-25(23,24)21-11-5-3-1-2-4-6-17-13-19-14-20-17/h7-10,13-14,21-22H,1-6,11-12H2,(H,19,20)

>  <InChI Key>
BGMIWORIAHINBP-UHFFFAOYSA-N

