
 SMR000044353

 52 57  0  0  0  0  0  0  0  0999 V2000
    2.0385    3.7000   -0.4442 C   0  0  0  0  0
    0.7752    2.8439   -0.1630 C   0  0  0  0  0
    1.3640    1.5233    0.1376 C   0  0  0  0  0
    0.7808    0.2542    0.3190 C   0  0  0  0  0
   -0.5915    0.0237    0.2266 C   0  0  0  0  0
   -0.8167   -1.3387    0.4571 C   0  0  0  0  0
   -2.1334   -1.8341    0.4097 C   0  0  0  0  0
   -3.1212   -0.9355    0.1768 N   0  0  0  0  0
   -2.8061    0.3513   -0.0279 C   0  0  0  0  0
   -1.5917    0.9009   -0.0325 N   0  0  0  0  0
   -2.4467   -3.1886    0.6206 N   0  0  0  0  0
   -2.1590   -3.9983   -0.5832 C   0  0  0  0  0
   -2.4688   -5.4897   -0.3115 C   0  0  0  0  0
   -3.8485   -5.7320    0.1618 N   0  0  0  0  0
   -4.0855   -4.8955    1.3594 C   0  0  0  0  0
   -3.8248   -3.3913    1.1146 C   0  0  0  0  0
    0.6729   -2.1862    0.8030 S   0  0  0  0  0
    1.6122   -0.7774    0.6243 C   0  0  0  0  0
    2.9459   -0.7558    0.7811 N   0  0  0  0  0
    3.5566    0.4452    0.6206 C   0  0  0  0  0
    2.7599    1.5543    0.3056 C   0  0  0  0  0
    3.2645    2.9534    0.1529 C   0  0  0  0  0
    4.9463    0.5617    0.7943 N   0  0  0  0  0
    5.6372    0.3779   -0.5021 C   0  0  0  0  0
    7.1537    0.5318   -0.2919 C   0  0  0  0  0
    7.6525   -0.4035    0.6793 O   0  0  0  0  0
    6.9780   -0.2240    1.9380 C   0  0  0  0  0
    5.4595   -0.4090    1.7897 C   0  0  0  0  0
    2.1725    3.7855   -1.5310 H   0  0  0  0  0
    1.9440    4.7183   -0.0536 H   0  0  0  0  0
    0.1152    2.8188   -1.0338 H   0  0  0  0  0
    0.2366    3.2195    0.7122 H   0  0  0  0  0
   -3.6389    1.0223   -0.2136 H   0  0  0  0  0
   -1.1067   -3.9178   -0.8769 H   0  0  0  0  0
   -2.7680   -3.6500   -1.4287 H   0  0  0  0  0
   -2.3108   -6.0631   -1.2315 H   0  0  0  0  0
   -1.7642   -5.8839    0.4314 H   0  0  0  0  0
   -4.4910   -5.4226   -0.5679 H   0  0  0  0  0
   -5.1238   -5.0341    1.6805 H   0  0  0  0  0
   -3.4497   -5.2558    2.1777 H   0  0  0  0  0
   -4.5630   -3.0220    0.3899 H   0  0  0  0  0
   -3.9693   -2.8533    2.0596 H   0  0  0  0  0
    4.1263    3.0211   -0.5150 H   0  0  0  0  0
    3.5210    3.3568    1.1380 H   0  0  0  0  0
    5.3048    1.1193   -1.2374 H   0  0  0  0  0
    5.4286   -0.6233   -0.9025 H   0  0  0  0  0
    7.6803    0.3436   -1.2324 H   0  0  0  0  0
    7.4042    1.5478    0.0358 H   0  0  0  0  0
    7.3771   -0.9676    2.6352 H   0  0  0  0  0
    7.2198    0.7704    2.3312 H   0  0  0  0  0
    5.2685   -1.4403    1.4642 H   0  0  0  0  0
    4.9797   -0.2484    2.7622 H   0  0  0  0  0
  1 22  1  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3 21  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 17  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 11 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 23  1  0  0  0
 21 22  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
 28 52  1  0  0  0
M  END

>  <Chemical Name>
SMR000044353

>  <PubChem CID>
663601

>  <Formula>
C20H24N6OS

>  <Molecular Weight>
396.513000

>  <IUPAC Name>


>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC2=C3C4=C(C(=NC=N4)N5CCNCC5)SC3=NC(=C2C1)N6CCOCC6

>  <Isomeric SMILES>
C1CC2=C3C4=C(C(=NC=N4)N5CCNCC5)SC3=NC(=C2C1)N6CCOCC6

>  <InChI Std. ID>
InChI=1S/C20H24N6OS/c1-2-13-14(3-1)18(26-8-10-27-11-9-26)24-20-15(13)16-17(28-20)19(23-12-22-16)25-6-4-21-5-7-25/h12,21H,1-11H2

>  <InChI Key>
ACJWGEZCKBBQJF-UHFFFAOYSA-N

