
 CHEMBL129708

 44 47  0  0  0  0  0  0  0  0999 V2000
    2.0704   -0.9016   -1.7897 C   0  0  0  0  0
    3.3161   -0.4690   -1.0224 C   0  0  0  0  0
    3.0131    0.7453   -0.2108 N   0  0  0  0  0
    1.9290    0.4838    0.7807 C   0  0  0  0  0
    0.6517    0.0722    0.0535 C   0  0  0  0  0
    0.8761   -1.1476   -0.8533 C   0  0  0  0  0
    1.0426   -2.4345   -0.0405 C   0  0  0  0  0
    0.0908   -3.3457   -0.2943 C   0  0  0  0  0
   -0.8041   -2.7872   -1.2893 C   0  0  0  0  0
   -1.9265   -3.3522   -1.8689 C   0  0  0  0  0
   -2.6279   -2.6039   -2.8175 C   0  0  0  0  0
   -2.2017   -1.3126   -3.1681 C   0  0  0  0  0
   -1.0678   -0.7496   -2.5767 C   0  0  0  0  0
   -0.3741   -1.4986   -1.6367 C   0  0  0  0  0
    4.3922    1.4782    0.5035 S   0  0  0  0  0
    3.9589    2.6126    1.2894 O   0  0  0  0  0
    5.1962    0.4210    1.0795 O   0  0  0  0  0
    5.2507    2.1384   -0.9045 C   0  0  0  0  0
    6.5354    1.6859   -1.2224 C   0  0  0  0  0
    7.2090    2.2358   -2.3144 C   0  0  0  0  0
    6.6034    3.2349   -3.0813 C   0  0  0  0  0
    5.3158    3.6840   -2.7493 C   0  0  0  0  0
    4.6300    3.1403   -1.6578 C   0  0  0  0  0
    4.6828    4.7353   -3.5559 N   0  0  0  0  0
    3.5276    5.0707   -3.2599 O   0  0  0  0  0
    5.3383    5.2176   -4.4902 O   0  0  0  0  0
    2.3008   -1.7996   -2.3780 H   0  0  0  0  0
    1.8178   -0.1159   -2.5150 H   0  0  0  0  0
    4.1025   -0.2467   -1.7504 H   0  0  0  0  0
    3.6736   -1.2783   -0.3762 H   0  0  0  0  0
    1.7128    1.3974    1.3449 H   0  0  0  0  0
    2.2459   -0.2867    1.4923 H   0  0  0  0  0
    0.3044    0.9229   -0.5491 H   0  0  0  0  0
   -0.1382   -0.1236    0.7905 H   0  0  0  0  0
    1.8413   -2.5961    0.6714 H   0  0  0  0  0
   -0.0158   -4.3233    0.1476 H   0  0  0  0  0
   -2.2569   -4.3493   -1.5984 H   0  0  0  0  0
   -3.5127   -3.0246   -3.2893 H   0  0  0  0  0
   -2.7617   -0.7459   -3.9086 H   0  0  0  0  0
   -0.7448    0.2491   -2.8525 H   0  0  0  0  0
    7.0198    0.9171   -0.6227 H   0  0  0  0  0
    8.2109    1.8913   -2.5643 H   0  0  0  0  0
    7.1471    3.6550   -3.9261 H   0  0  0  0  0
    3.6347    3.4856   -1.3821 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3 15  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 15 18  1  0  0  0
 15 17  2  0  0  0
 15 16  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 44  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
M  CHG  2  24   1  26  -1
M  END

>  <Chemical Name>
CHEMBL129708

>  <PubChem CID>
10317073

>  <Formula>
C19H18N2O4S

>  <Molecular Weight>
370.423000

>  <IUPAC Name>
1'-(3-nitrophenyl)sulfonylspiro[indene-1,4'-piperidine]

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC12C=CC3=CC=CC=C23)S(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

>  <Isomeric SMILES>
C1CN(CCC12C=CC3=CC=CC=C23)S(=O)(=O)C4=CC=CC(=C4)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C19H18N2O4S/c22-21(23)16-5-3-6-17(14-16)26(24,25)20-12-10-19(11-13-20)9-8-15-4-1-2-7-18(15)19/h1-9,14H,10-13H2

>  <InChI Key>
DMQHJHDPONHWRM-UHFFFAOYSA-N

