
 CHEMBL3786432

 49 51  0  0  0  0  0  0  0  0999 V2000
    0.1251    1.9057    1.2229 C   0  0  0  0  0
    1.2269    1.1099    0.5364 C   0  0  0  0  0
    2.4878    1.6479    0.9857 N   0  0  0  0  0
    3.6308    1.3896    0.4634 C   0  0  0  0  0
    3.9661    0.4774   -0.5318 N   0  0  0  0  0
    3.4568   -1.0468   -0.9142 S   0  0  0  0  0
    2.0257   -1.0958   -1.1074 O   0  0  0  0  0
    4.3422   -1.5041   -1.9679 O   0  0  0  0  0
    3.8593   -1.9992    0.5343 C   0  0  0  0  0
    5.1221   -2.5889    0.6316 C   0  0  0  0  0
    5.4226   -3.3973    1.7303 C   0  0  0  0  0
    4.4710   -3.6310    2.7271 C   0  0  0  0  0
    3.2055   -3.0517    2.6148 C   0  0  0  0  0
    2.8940   -2.2470    1.5118 C   0  0  0  0  0
    4.8977   -4.4385    3.7448 O   0  0  0  0  0
    3.9304   -4.8111    4.7184 C   0  0  0  0  0
    4.7380    2.1344    0.8281 N   0  0  0  0  0
    4.6078    3.3449    1.6291 C   0  0  0  0  0
    5.9188    4.0799    1.3581 C   0  0  0  0  0
    5.8084    5.1454    0.2638 C   0  0  0  0  0
    5.4722    6.4072    1.0371 C   0  0  0  0  0
    6.3549    6.3070    2.2718 C   0  0  0  0  0
    6.4836    4.8099    2.5766 C   0  0  0  0  0
    6.7267    2.9229    0.8484 C   0  0  0  0  0
    6.0513    1.8792    0.4865 N   0  0  0  0  0
   -0.8598    1.5464    0.9114 H   0  0  0  0  0
    0.1992    2.9714    0.9818 H   0  0  0  0  0
    0.1978    1.8067    2.3120 H   0  0  0  0  0
    1.1121    1.2138   -0.5469 H   0  0  0  0  0
    1.1108    0.0707    0.8350 H   0  0  0  0  0
    4.9429    0.6023   -0.8037 H   0  0  0  0  0
    5.8695   -2.4422   -0.1447 H   0  0  0  0  0
    6.4035   -3.8620    1.8038 H   0  0  0  0  0
    2.4346   -3.2114    3.3612 H   0  0  0  0  0
    1.8932   -1.8368    1.4250 H   0  0  0  0  0
    4.4186   -5.4769    5.4362 H   0  0  0  0  0
    3.1026   -5.3629    4.2609 H   0  0  0  0  0
    3.5674   -3.9371    5.2696 H   0  0  0  0  0
    3.7372    3.9436    1.3385 H   0  0  0  0  0
    4.4986    3.0613    2.6822 H   0  0  0  0  0
    6.7670    5.2716   -0.2566 H   0  0  0  0  0
    5.0521    4.9148   -0.4937 H   0  0  0  0  0
    5.6677    7.3145    0.4584 H   0  0  0  0  0
    4.4140    6.4079    1.3236 H   0  0  0  0  0
    5.9335    6.8637    3.1149 H   0  0  0  0  0
    7.3449    6.7269    2.0592 H   0  0  0  0  0
    5.9283    4.5732    3.4912 H   0  0  0  0  0
    7.5322    4.5551    2.7661 H   0  0  0  0  0
    7.8177    3.0066    0.7236 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  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  4  2  0  0  0
  4 17  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 34  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 25  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3786432

>  <PubChem CID>
127032187

>  <Formula>
C17H24N4O3S

>  <Molecular Weight>
364.464000

>  <IUPAC Name>
N'-ethyl-N-(4-methoxyphenyl)sulfonyl-2,3-diazaspiro[4.4]non-3-ene-2-carboximidamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN=C(NS(=O)(=O)C1=CC=C(C=C1)OC)N2CC3(CCCC3)C=N2

>  <Isomeric SMILES>
CCN=C(NS(=O)(=O)C1=CC=C(C=C1)OC)N2CC3(CCCC3)C=N2

>  <InChI Std. ID>
InChI=1S/C17H24N4O3S/c1-3-18-16(21-13-17(12-19-21)10-4-5-11-17)20-25(22,23)15-8-6-14(24-2)7-9-15/h6-9,12H,3-5,10-11,13H2,1-2H3,(H,18,20)

>  <InChI Key>
AKSCLMQRDRHQNG-UHFFFAOYSA-N

