23983656
  -OEChem-05122405532D

 74 75  0     1  0  0  0  0  0999 V2000
    9.3462    1.2818    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9635    2.2057    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3309    0.8362    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9350    2.5585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7266   -0.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157    4.0535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6931   -0.5484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5831   -1.0791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8263    0.8991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8092    2.7469    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4223   -0.9486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330    1.2818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2090   -0.0247    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6002   -0.8181    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.5070   -1.4618    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6375   -2.4533    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4265    1.8230    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2004   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6088   -0.6876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1638    1.1474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8442   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    1.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9829   -1.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3003   -0.8531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614   -2.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396   -0.0247    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1157    2.2057    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0000   -1.4809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9473    0.1711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1628    1.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7330    3.1296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9747   -4.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1157    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9635    0.3580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0396    2.5884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5557   -1.5047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3241   -3.4088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1342   -3.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7986   -2.2631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8249   -0.3500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3708    3.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4410    2.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9356   -1.2964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5081   -1.1035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6226   -1.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4919   -1.8583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3420    0.3053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131   -0.4342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5526    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1358    0.4844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7822    1.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1899    1.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3600   -4.1344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0556   -4.6682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5894   -3.9725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0444   -0.2567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5782    0.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4231    1.8188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170    3.0803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6622    3.0803    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 18  2  0  0  0  0
  4 22  2  0  0  0  0
  5 24  2  0  0  0  0
  6 31  2  0  0  0  0
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  8 43  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
  9 44  1  0  0  0  0
 10 17  1  0  0  0  0
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 11 24  1  0  0  0  0
 11 26  1  0  0  0  0
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 14 19  1  0  0  0  0
 14 23  1  0  0  0  0
 14 37  1  0  0  0  0
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 15 24  1  0  0  0  0
 15 38  1  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  1  0  0  0
 17 22  1  0  0  0  0
 17 40  1  0  0  0  0
 19 28  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 45  1  0  0  0  0
 21 32  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
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 26 34  1  0  0  0  0
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 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
 30 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 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 70  1  0  0  0  0
 34 71  1  0  0  0  0
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 35 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23983656

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
811

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAHgQQAAAADSjFwASCAALAAAAIAAEQEAAAAAAAAAAAAIGIAAAAQBIAgCAUAAAAFgCAAAAYAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S,7R,10S,13S)-10-isopropyl-4,7-disec-butyl-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-di(butan-2-yl)-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-di(butan-2-yl)-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-di(butan-2-yl)-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-di(butan-2-yl)-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)-10-isopropyl-4,7-disec-butyl-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/c1-7-12(5)17-22(32)25-14-9-34-35-10-15(24-19(14)29)20(30)26-16(11(3)4)21(31)27-18(13(6)8-2)23(33)28-17/h11-18H,7-10H2,1-6H3,(H,24,29)(H,25,32)(H,26,30)(H,27,31)(H,28,33)/t12?,13?,14-,15-,16+,17+,18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PIXYPRXKMCTYQV-UPELKQERSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
529.23926171

> <PUBCHEM_MOLECULAR_FORMULA>
C23H39N5O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
529.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(C)C1C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)C(C)CC)C(C)C)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(C)[C@H]1C(=O)N[C@@H]2CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)C(C)CC)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>
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>
13  14  5
14  23  3
15  16  6
16  25  3
17  20  5
26  54  6
27  56  6

$$$$