
 SMR000046898

 51 56  0  0  0  0  0  0  0  0999 V2000
   -0.1000    0.2391   -0.2028 C   0  0  0  0  0
    1.3992    0.2221    0.1236 C   0  0  0  0  0
    1.9976   -1.1401   -0.3203 C   0  0  0  0  0
    3.4873   -1.0483   -0.4160 C   0  0  0  0  0
    4.1059    0.1873   -0.5078 C   0  0  0  0  0
    3.3989    1.5038   -0.4793 C   0  0  0  0  0
    1.9824    1.2975   -0.6474 O   0  0  0  0  0
    5.8093    0.0721   -0.5990 S   0  0  0  0  0
    5.7363   -1.6057   -0.5474 C   0  0  0  0  0
    4.4434   -2.0879   -0.4569 C   0  0  0  0  0
    4.2691   -3.5627   -0.4240 C   0  0  0  0  0
    3.1949   -4.3073   -0.3432 N   0  0  0  0  0
    3.7273   -5.5759   -0.3794 C   0  0  0  0  0
    5.0618   -5.6547   -0.4847 N   0  0  0  0  0
    5.3889   -4.3534   -0.5021 N   0  0  0  0  0
    6.6697   -3.8487   -0.5966 C   0  0  0  0  0
    7.8079   -4.4868   -0.7007 N   0  0  0  0  0
    8.7879   -3.5219   -0.7669 N   0  0  0  0  0
    8.2139   -2.3360   -0.6911 C   0  0  0  0  0
    6.8429   -2.4688   -0.6049 N   0  0  0  0  0
    9.0921   -0.8478   -0.7398 S   0  0  0  0  0
   10.0055   -1.0847   -2.2921 C   0  0  0  0  0
    9.0334   -1.2617   -3.4485 C   0  0  0  0  0
    8.2430   -0.3862   -3.7922 O   0  0  0  0  0
    9.0711   -2.4990   -4.0451 N   0  0  0  0  0
    8.2304   -2.8145   -5.1761 C   0  0  0  0  0
    8.1503   -4.2868   -5.2968 C   0  0  0  0  0
    7.3374   -5.2423   -4.7199 C   0  0  0  0  0
    7.7782   -6.4923   -5.2157 C   0  0  0  0  0
    8.8297   -6.2224   -6.0585 C   0  0  0  0  0
    9.0668   -4.8861   -6.1111 O   0  0  0  0  0
    1.5680    0.4643    1.6329 C   0  0  0  0  0
   -0.2679    0.1287   -1.2805 H   0  0  0  0  0
   -0.5498    1.1980    0.0814 H   0  0  0  0  0
   -0.6363   -0.5627    0.3159 H   0  0  0  0  0
    1.6271   -1.4019   -1.3199 H   0  0  0  0  0
    1.6936   -1.9374    0.3673 H   0  0  0  0  0
    3.5742    2.0320    0.4638 H   0  0  0  0  0
    3.7314    2.1472   -1.3002 H   0  0  0  0  0
    3.1171   -6.4701   -0.3292 H   0  0  0  0  0
   10.6804   -1.9419   -2.2018 H   0  0  0  0  0
   10.6174   -0.2000   -2.4938 H   0  0  0  0  0
    9.7761   -3.1771   -3.7797 H   0  0  0  0  0
    8.6774   -2.3630   -6.0676 H   0  0  0  0  0
    7.2362   -2.3777   -5.0331 H   0  0  0  0  0
    6.5359   -5.0592   -4.0186 H   0  0  0  0  0
    7.3828   -7.4704   -4.9821 H   0  0  0  0  0
    9.4846   -6.8376   -6.6603 H   0  0  0  0  0
    2.6154    0.4185    1.9479 H   0  0  0  0  0
    1.0166   -0.2793    2.2188 H   0  0  0  0  0
    1.2055    1.4618    1.9071 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 27  1  0  0  0
 26 44  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 46  1  0  0  0
 29 30  2  0  0  0
 29 47  1  0  0  0
 30 31  1  0  0  0
 30 48  1  0  0  0
 32 49  1  0  0  0
 32 50  1  0  0  0
 32 51  1  0  0  0
M  END

>  <Chemical Name>
SMR000046898

>  <PubChem CID>
665622

>  <Formula>
C20H19N7O3S2

>  <Molecular Weight>
469.538000

>  <IUPAC Name>


>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1(CC2=C(CO1)SC3=C2C4=NC=NN4C5=NN=C(N35)SCC(=O)NCC6=CC=CO6)C

>  <Isomeric SMILES>
CC1(CC2=C(CO1)SC3=C2C4=NC=NN4C5=NN=C(N35)SCC(=O)NCC6=CC=CO6)C

>  <InChI Std. ID>
InChI=1S/C20H19N7O3S2/c1-20(2)6-12-13(8-30-20)32-17-15(12)16-22-10-23-27(16)18-24-25-19(26(17)18)31-9-14(28)21-7-11-4-3-5-29-11/h3-5,10H,6-9H2,1-2H3,(H,21,28)

>  <InChI Key>
ATZKGDNDJGVKBO-UHFFFAOYSA-N

