21635794
  -OEChem-04232403092D

 74 75  0     1  0  0  0  0  0999 V2000
    8.4064    1.6234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891    0.6995    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0826   -0.9087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -3.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    2.8265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8567   -1.6615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4100    1.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6153   -1.7156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220    0.8761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564   -2.3243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    2.5472    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586   -0.2244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -0.7241    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9848    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7459    1.2588    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4631   -1.7156    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3194    0.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9848    0.1419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7638   -0.7618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8968   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6915   -0.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5392   -2.0982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1286    2.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5586    1.6234    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4825   -0.6071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4848    1.0079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9704   -0.1531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3726    0.0315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652   -1.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4704   -1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0777   -1.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1760    0.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4825    2.0060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4064   -0.2244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5724    0.6636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0544   -1.5291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8273    0.0840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7578    0.8780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0388   -0.4757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4219   -0.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1235   -2.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    1.2535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -2.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8839    2.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2678   -0.9324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0218    1.3179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1748    1.5449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9479    0.6979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8924    0.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -0.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1076   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4602    3.0982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3479    0.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4786    0.2244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5930   -0.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8644   -0.3459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7500    0.5234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8807    0.4090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9625   -1.6414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8260   -1.7937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9783   -0.9302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7221   -0.5323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -1.3958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333   -1.5481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2030   -0.7323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    2.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1051    2.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4873   -0.8391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0211   -0.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 34  1  0  0  0  0
  2 35  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 23  2  0  0  0  0
  6 30  2  0  0  0  0
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  8 46  1  0  0  0  0
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  9 47  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 10 48  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
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 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  6  0  0  0
 15 23  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  6  0  0  0
 16 22  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 43  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 44  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 45  1  0  0  0  0
 24 33  1  0  0  0  0
 24 34  1  0  0  0  0
 24 49  1  1  0  0  0
 25 30  1  0  0  0  0
 25 35  1  0  0  0  0
 25 50  1  1  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  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
 29 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 31 64  1  0  0  0  0
 31 65  1  0  0  0  0
 31 66  1  0  0  0  0
 32 67  1  0  0  0  0
 32 68  1  0  0  0  0
 32 69  1  0  0  0  0
 34 71  1  0  0  0  0
 34 72  1  0  0  0  0
 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21635794

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
807

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAHgQQAAAADSjFwASCAALAAAAIAAEQEAAAAAAAAAAAAIGIAAAAQBIAgCAUAAAAFgCAAAAYAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S,7R,10S,13S)-4,7-diisobutyl-10-isopropyl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S,7R,10S,13S)-4,7-bis(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>S</I>,7<I>R</I>,10<I>S</I>,13<I>S</I>)-4,7-bis(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

> <PUBCHEM_IUPAC_NAME>
(1S,4S,7R,10S,13S)-4,7-bis(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S,7R,10S,13S)-4,7-bis(2-methylpropyl)-10-propan-2-yl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S,7R,10S,13S)-4,7-diisobutyl-10-isopropyl-15,16-dithia-2,5,8,11,19-pentazabicyclo[11.4.2]nonadecane-3,6,9,12,18-pentone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H39N5O5S2/c1-11(2)7-14-20(30)26-16-9-34-35-10-17(27-21(16)31)22(32)28-18(13(5)6)23(33)25-15(8-12(3)4)19(29)24-14/h11-18H,7-10H2,1-6H3,(H,24,29)(H,25,33)(H,26,30)(H,27,31)(H,28,32)/t14-,15+,16+,17+,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
TZODYIWCRGWHQB-TZNCUMHOSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
529.23926171

> <PUBCHEM_MOLECULAR_FORMULA>
C23H39N5O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
529.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CC(C)C)C(C)C)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C[C@H]1C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC(C)C)C(C)C)NC2=O

> <PUBCHEM_CACTVS_TPSA>
196

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
529.23926171

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
13  14  5
15  17  6
16  19  6
24  49  5
25  50  5

$$$$
