146672936
  -OEChem-07152021292D

 63 66  0     1  0  0  0  0  0999 V2000
   14.1288   -2.7747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    0.2346    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.5681   -6.8196    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1671   -1.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3396   -0.7439    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7520    1.2132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5924   -5.3284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2009   -5.1537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5243    0.0284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    0.4409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.7049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    5.3143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.5096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7969   -4.3496    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7911   -4.2416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.3918   -3.4418    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9918   -3.2680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4133   -3.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4601   -5.8254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1026   -2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1241   -2.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8134   -1.1283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349   -0.9221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.5481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.3914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.7543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    4.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9518   -4.4403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.6360   -4.1487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2300   -2.8433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5825   -3.4564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2412   -2.7004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7995   -3.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3927   -3.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0269   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8078   -5.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7164   -2.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1232   -1.6654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5103   -2.1662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1035   -2.6985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4273   -1.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8340   -0.5087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9383    0.4899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    0.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    2.6355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    3.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    1.4787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    2.0110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    2.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    2.1347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1532   -0.0206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    4.5096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.6996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    6.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    6.8196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 21  2  0  0  0  0
  4 25  2  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  7 42  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 43  1  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 10 28  1  0  0  0  0
 10 59  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 31  2  0  0  0  0
 12 32  1  0  0  0  0
 13 30  2  0  0  0  0
 13 34  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  2  0  0  0  0
 15 33  1  0  0  0  0
 15 62  1  0  0  0  0
 15 63  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  1  0  0  0
 17 19  1  0  0  0  0
 17 36  1  1  0  0  0
 18 20  1  6  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 29  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  1  0  0  0  0
 31 60  1  0  0  0  0
 32 33  2  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146672936

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
827

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7+ABgAAAAAAAAAAAAAAAAAWLEgAAsAAAAAAAWAFgB+AAAHgQQQAAACCjF1wSF8L/MEAioAQdxdDCAgC0RELABUKEoVBCASBJgyEAUBAgIFgLgACEYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(6-aminopurin-9-yl)butylsulfamoyl]pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(6-aminopurin-9-yl)butylsulfamoyl]pentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(3<I>a</I><I>S</I>,4<I>S</I>,6<I>a</I><I>R</I>)-2-oxo-1,3,3<I>a</I>,4,6,6<I>a</I>-hexahydrothieno[3,4-d]imidazol-4-yl]-<I>N</I>-[4-(6-aminopurin-9-yl)butylsulfamoyl]pentanamide

> <PUBCHEM_IUPAC_NAME>
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(6-aminopurin-9-yl)butylsulfamoyl]pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[4-(6-aminopurin-9-yl)butylsulfamoyl]pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]-N-(4-adenin-9-ylbutylsulfamoyl)valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H29N9O4S2/c20-17-16-18(22-10-21-17)28(11-23-16)8-4-3-7-24-34(31,32)27-14(29)6-2-1-5-13-15-12(9-33-13)25-19(30)26-15/h10-13,15,24H,1-9H2,(H,27,29)(H2,20,21,22)(H2,25,26,30)/t12-,13-,15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WPCYKZJXLXIRGW-YDHLFZDLSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
511.178393

> <PUBCHEM_MOLECULAR_FORMULA>
C19H29N9O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
511.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2C(C(S1)CCCCC(=O)NS(=O)(=O)NCCCCN3C=NC4=C(N=CN=C43)N)NC(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NS(=O)(=O)NCCCCN3C=NC4=C(N=CN=C43)N)NC(=O)N2

> <PUBCHEM_CACTVS_TPSA>
220

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
511.178393

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  30  8
11  31  8
12  31  8
12  32  8
13  30  8
13  34  8
14  33  8
14  34  8
16  35  5
17  36  5
18  20  6
30  32  8
32  33  8

$$$$
