
 AC1N8RBE

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.3176    0.3788    1.9394 C   0  0  0  0  0
    2.4424    0.9453    0.6379 O   0  0  0  0  0
    3.7205    1.1130    0.1561 C   0  0  0  0  0
    3.8270    1.8395   -1.0503 C   0  0  0  0  0
    5.0906    2.0998   -1.5808 C   0  0  0  0  0
    6.2322    1.5967   -0.9575 C   0  0  0  0  0
    6.1355    0.8378    0.2062 C   0  0  0  0  0
    4.8761    0.6040    0.7671 C   0  0  0  0  0
    7.8057    1.9470   -1.6985 S   0  0  0  0  0
    7.9362    3.3868   -1.7500 O   0  0  0  0  0
    8.8020    1.1262   -1.0433 O   0  0  0  0  0
    7.6094    1.3607   -3.2830 N   0  0  0  0  0
    8.5437    1.9285   -4.3005 C   0  0  0  0  0
    9.8835    1.1907   -4.2855 C   0  0  0  0  0
    9.6902   -0.2080   -4.5467 O   0  0  0  0  0
    8.8637   -0.7996   -3.5332 C   0  0  0  0  0
    7.4885   -0.1205   -3.4553 C   0  0  0  0  0
    2.6291    2.2641   -1.6788 N   0  0  0  0  0
    2.5177    2.8403   -2.9351 C   0  0  0  0  0
    3.4672    3.0961   -3.6711 O   0  0  0  0  0
    1.0768    3.1328   -3.3363 C   0  0  0  0  0
    0.9748    3.7908   -5.0345 S   0  0  0  0  0
    1.3418    2.3528   -5.9287 C   0  0  0  0  0
    0.5257    1.3319   -6.0702 N   0  0  0  0  0
    1.1503    0.4013   -6.8715 N   0  0  0  0  0
    2.3378    0.8740   -7.1868 C   0  0  0  0  0
    2.5257    2.1191   -6.5929 N   0  0  0  0  0
    3.7155    2.8416   -6.7124 C   0  0  0  0  0
    4.7312    2.3268   -7.4284 C   0  0  0  0  0
    4.5499    1.0420   -8.0880 C   0  0  0  0  0
    3.4003    0.3487   -7.9734 C   0  0  0  0  0
    1.2648    0.4388    2.2317 H   0  0  0  0  0
    2.8978    0.9399    2.6803 H   0  0  0  0  0
    2.6028   -0.6782    1.9312 H   0  0  0  0  0
    5.2288    2.6957   -2.4764 H   0  0  0  0  0
    7.0262    0.4379    0.6860 H   0  0  0  0  0
    4.8307    0.0147    1.6777 H   0  0  0  0  0
    8.6835    3.0029   -4.1511 H   0  0  0  0  0
    8.0659    1.8070   -5.2811 H   0  0  0  0  0
   10.5312    1.5853   -5.0745 H   0  0  0  0  0
   10.4079    1.3133   -3.3314 H   0  0  0  0  0
    8.7344   -1.8554   -3.7930 H   0  0  0  0  0
    9.3961   -0.7667   -2.5778 H   0  0  0  0  0
    6.9462   -0.2894   -4.3944 H   0  0  0  0  0
    6.8835   -0.5632   -2.6587 H   0  0  0  0  0
    1.7848    2.0252   -1.1659 H   0  0  0  0  0
    0.6799    3.8914   -2.6543 H   0  0  0  0  0
    0.4710    2.2258   -3.2460 H   0  0  0  0  0
    3.7883    3.7862   -6.1874 H   0  0  0  0  0
    5.6833    2.8387   -7.5218 H   0  0  0  0  0
    5.3736    0.6563   -8.6820 H   0  0  0  0  0
    3.2595   -0.6060   -8.4674 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8 37  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 46  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
 30 31  2  0  0  0
 30 51  1  0  0  0
 31 52  1  0  0  0
M  END

>  <Chemical Name>
AC1N8RBE

>  <PubChem CID>
4299978

>  <Formula>
C19H21N5O5S2

>  <Molecular Weight>
463.527000

>  <IUPAC Name>
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)CSC3=NN=C4N3C=CC=C4

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)S(=O)(=O)N2CCOCC2)NC(=O)CSC3=NN=C4N3C=CC=C4

>  <InChI Std. ID>
InChI=1S/C19H21N5O5S2/c1-28-16-6-5-14(31(26,27)23-8-10-29-11-9-23)12-15(16)20-18(25)13-30-19-22-21-17-4-2-3-7-24(17)19/h2-7,12H,8-11,13H2,1H3,(H,20,25)

>  <InChI Key>
ADNUYNVLOWBEJO-UHFFFAOYSA-N

