70702456
  -OEChem-04242407132D

 60 63  0     1  0  0  0  0  0999 V2000
    7.2379   -0.1201    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -1.4103    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4050    1.4829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4332    1.2737    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -3.0197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600   -2.2150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -1.2150    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050    1.4829    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3301   -2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9050    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9050    0.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4050    1.4829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9050    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9050    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4050    3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -3.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -3.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -3.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7150    2.0199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876    2.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7973    2.9595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7973    0.0063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4876    0.4049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0127    2.9595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3224    2.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.1324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.8226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7150    0.9460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0127    2.9595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3224    2.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -3.2976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -2.6073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7973    1.7384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4876    2.1369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700   -2.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1700   -1.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9419    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7150    3.7519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8681    3.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 21  1  0  0  0  0
  3 40  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 41  1  0  0  0  0
 14  5  1  6  0  0  0
  5 23  1  0  0  0  0
  5 46  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  2  0  0  0  0
  7 15  1  0  0  0  0
  7 24  2  0  0  0  0
  8 24  1  0  0  0  0
  8 56  1  0  0  0  0
  8 57  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  2  0  0  0  0
 22 25  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  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 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
 28 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70702456

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
497

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7gABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB4AAAHAQQAAAACCjBVgQDkRLIEAikAQRgZACA8KlhCDkBGJQ4RAiAYAJg2AGUAAhokALISCMQAAAAAAAAAAAAAAAAAQAASAACQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N6-propyl-N7-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine

> <PUBCHEM_IUPAC_CAS_NAME>
N6-propyl-N7-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-<I>N</I>-propyl-7-<I>N</I>-[(6<I>S</I>)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine

> <PUBCHEM_IUPAC_NAME>
6-N-propyl-7-N-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N6-propyl-N7-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole-2,6,7-triamine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[2-amino-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-yl]-[(6S)-6-(propylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H32N6S2/c1-3-9-22-12-5-6-13-16(11-12)27-20(25-13)26-17-14(23-10-4-2)7-8-15-18(17)28-19(21)24-15/h12,14,17,22-23H,3-11H2,1-2H3,(H2,21,24)(H,25,26)/t12-,14?,17?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SNJGCKPELLDJTC-MKQDKFQKSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
420.21298739

> <PUBCHEM_MOLECULAR_FORMULA>
C20H32N6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
420.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCNC1CCC2=C(C1)SC(=N2)NC3C(CCC4=C3SC(=N4)N)NCCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCN[C@H]1CCC2=C(C1)SC(=N2)NC3C(CCC4=C3SC(=N4)N)NCCC

> <PUBCHEM_CACTVS_TPSA>
144

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
420.21298739

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1  19  8
1  21  8
13  15  8
19  20  8
2  13  8
2  24  8
10  3  3
9  4  3
14  5  6
6  20  8
6  21  8
7  15  8
7  24  8

$$$$