
 CHEMBL133451

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.3653   -1.5920    2.1578 C   0  0  0  0  0
    2.7581    0.0954    1.7610 S   0  0  0  0  0
    1.5305    0.8579    1.8540 O   0  0  0  0  0
    3.9455    0.4592    2.5015 O   0  0  0  0  0
    3.0977   -0.0646    0.0994 N   0  0  0  0  0
    4.3449    0.5184   -0.3285 C   0  0  0  0  0
    4.3310    1.8649   -0.7212 C   0  0  0  0  0
    5.4998    2.5135   -1.0905 C   0  0  0  0  0
    6.6994    1.8053   -1.0691 C   0  0  0  0  0
    6.7405    0.4524   -0.6749 C   0  0  0  0  0
    5.5501   -0.2046   -0.2931 C   0  0  0  0  0
    5.5780   -1.6300    0.2016 C   0  0  0  0  0
    6.8326   -2.4045   -0.1895 C   0  0  0  0  0
    8.0837   -1.5794    0.0809 C   0  0  0  0  0
    8.0796   -0.2665   -0.7134 C   0  0  0  0  0
    8.5563   -0.5229   -2.1408 C   0  0  0  0  0
    9.8350   -0.5343   -2.4326 N   0  0  0  0  0
    9.8715   -0.8363   -3.8944 C   0  0  0  0  0
    8.4772   -1.3537   -4.2610 C   0  0  0  0  0
    7.7015   -0.8087   -3.1782 N   0  0  0  0  0
    3.1273    2.5195   -0.7480 O   0  0  0  0  0
    3.2504   -2.2124    2.0131 H   0  0  0  0  0
    1.5448   -1.9261    1.5204 H   0  0  0  0  0
    2.0582   -1.6287    3.2053 H   0  0  0  0  0
    2.3283    0.4231   -0.3774 H   0  0  0  0  0
    5.4995    3.5526   -1.4028 H   0  0  0  0  0
    7.6173    2.3098   -1.3692 H   0  0  0  0  0
    5.5088   -1.6082    1.2957 H   0  0  0  0  0
    4.7093   -2.1799   -0.1786 H   0  0  0  0  0
    6.8736   -3.3401    0.3805 H   0  0  0  0  0
    6.7866   -2.6868   -1.2472 H   0  0  0  0  0
    8.9743   -2.1741   -0.1547 H   0  0  0  0  0
    8.1309   -1.3519    1.1542 H   0  0  0  0  0
    8.8277    0.3895   -0.2458 H   0  0  0  0  0
   10.1053    0.0859   -4.4385 H   0  0  0  0  0
   10.6438   -1.5790   -4.1155 H   0  0  0  0  0
    8.4476   -2.4480   -4.2347 H   0  0  0  0  0
    8.1413   -1.0012   -5.2394 H   0  0  0  0  0
    6.7865   -1.1903   -2.9739 H   0  0  0  0  0
    3.3008    3.4738   -0.8190 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  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  8  9  2  0  0  0
  8 26  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL133451

>  <PubChem CID>
10804826

>  <Formula>
C14H19N3O3S

>  <Molecular Weight>
309.384000

>  <IUPAC Name>
N-[(5S)-5-(4,5-dihydro-1H-imidazol-2-yl)-2-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]methanesulfonamide

>  <XlogP>
0.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CS(=O)(=O)NC1=C(C=CC2=C1CCCC2C3=NCCN3)O

>  <Isomeric SMILES>
CS(=O)(=O)NC1=C(C=CC2=C1CCC[C@@H]2C3=NCCN3)O

>  <InChI Std. ID>
InChI=1S/C14H19N3O3S/c1-21(19,20)17-13-10-3-2-4-11(14-15-7-8-16-14)9(10)5-6-12(13)18/h5-6,11,17-18H,2-4,7-8H2,1H3,(H,15,16)/t11-/m0/s1

>  <InChI Key>
OQFCXJDXHCDLHX-NSHDSACASA-N

