
 CHEMBL322492

 40 42  0  0  0  0  0  0  0  0999 V2000
    1.1827   -0.1370    0.7280 C   0  0  0  0  0
    2.4291    1.0531    1.1672 S   0  0  0  0  0
    1.7801    2.3238    1.4121 O   0  0  0  0  0
    3.3132    0.4421    2.1365 O   0  0  0  0  0
    3.2292    1.2176   -0.3350 N   0  0  0  0  0
    4.6373    1.4804   -0.2072 C   0  0  0  0  0
    5.0252    2.8088   -0.0018 C   0  0  0  0  0
    6.3468    3.1094    0.2900 C   0  0  0  0  0
    7.2724    2.0786    0.4124 C   0  0  0  0  0
    6.9046    0.7283    0.2199 C   0  0  0  0  0
    5.5675    0.4201   -0.1267 C   0  0  0  0  0
    5.1136   -1.0067   -0.3599 C   0  0  0  0  0
    5.8675   -1.7235   -1.4765 C   0  0  0  0  0
    7.2074   -2.2952   -1.0357 C   0  0  0  0  0
    8.2576   -1.2377   -0.7136 C   0  0  0  0  0
    7.9739   -0.3262    0.4928 C   0  0  0  0  0
    7.7899   -1.0689    1.7900 C   0  0  0  0  0
    8.5552   -2.0483    2.3934 C   0  0  0  0  0
    8.0234   -2.4250    3.5979 N   0  0  0  0  0
    6.9531   -1.6812    3.7493 C   0  0  0  0  0
    6.7735   -0.8360    2.6922 N   0  0  0  0  0
    1.6676   -1.0732    0.4473 H   0  0  0  0  0
    0.5867    0.2608   -0.0952 H   0  0  0  0  0
    0.5468   -0.2941    1.6019 H   0  0  0  0  0
    2.7544    1.9594   -0.8551 H   0  0  0  0  0
    4.2949    3.6134   -0.0322 H   0  0  0  0  0
    6.6494    4.1390    0.4619 H   0  0  0  0  0
    8.2948    2.3358    0.6880 H   0  0  0  0  0
    5.1566   -1.5735    0.5760 H   0  0  0  0  0
    4.0582   -1.0230   -0.6525 H   0  0  0  0  0
    5.2504   -2.5663   -1.8142 H   0  0  0  0  0
    5.9985   -1.0662   -2.3448 H   0  0  0  0  0
    7.5956   -2.9165   -1.8530 H   0  0  0  0  0
    7.0660   -2.9717   -0.1849 H   0  0  0  0  0
    8.4238   -0.6183   -1.6054 H   0  0  0  0  0
    9.2050   -1.7652   -0.5366 H   0  0  0  0  0
    8.9184    0.2233    0.6325 H   0  0  0  0  0
    9.4645   -2.5024    2.0204 H   0  0  0  0  0
    6.2758   -1.7040    4.5924 H   0  0  0  0  0
    6.0115   -0.1749    2.5907 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  5  1  0  0  0
  2  4  2  0  0  0
  2  3  2  0  0  0
  5  6  1  0  0  0
  5 25  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  8  9  2  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 15 16  1  0  0  0
 15 35  1  0  0  0
 15 36  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL322492

>  <PubChem CID>
9815005

>  <Formula>
C15H19N3O2S

>  <Molecular Weight>
305.396000

>  <IUPAC Name>
N-[5-(1H-imidazol-5-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-1-yl]methanesulfonamide

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CS(=O)(=O)NC1=CC=CC2=C1CCCCC2C3=CN=CN3

>  <Isomeric SMILES>
CS(=O)(=O)NC1=CC=CC2=C1CCCCC2C3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C15H19N3O2S/c1-21(19,20)18-14-8-4-7-11-12(14)5-2-3-6-13(11)15-9-16-10-17-15/h4,7-10,13,18H,2-3,5-6H2,1H3,(H,16,17)

>  <InChI Key>
ITBAOQCXPVCRHN-UHFFFAOYSA-N

