51361442
  -OEChem-04252401462D

 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
    6.7266   -0.0340    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
    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
    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  2  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  0  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
    2.6088   -0.6876    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
    6.1638    1.1474    0.0000 C   0  0  0  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
    7.3003   -0.8531    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
    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  2  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
    2.2261    0.2363    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
    5.9473    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
    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
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    5.3708    3.1853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9888    0.8091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -0.0009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    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 21  2  0  0  0  0
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 19 45  1  0  0  0  0
 20 30  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
51361442

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
809

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
5

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAWAAAAAAAAHgQQAAAADSjFwASCAALAAAAIAAEQEAAAAAAAAAAAAIGIAAAAQBIAgCAUAAAAFgCAAAAYAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(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>R</I>,4<I>S</I>,7<I>R</I>,10<I>S</I>,13<I>S</I>)-4-[(2<I>S</I>)-butan-2-yl]-7-(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>
(1R,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(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>
(1R,4S,7R,10S,13S)-4-[(2S)-butan-2-yl]-7-(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>
(1R,4S,7R,10S,13S)-7-isobutyl-10-isopropyl-4-[(1S)-1-methylpropyl]-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/c1-7-13(6)18-23(33)26-15-9-34-35-10-16(25-20(15)30)21(31)27-17(12(4)5)22(32)24-14(8-11(2)3)19(29)28-18/h11-18H,7-10H2,1-6H3,(H,24,32)(H,25,30)(H,26,33)(H,27,31)(H,28,29)/t13-,14+,15-,16+,17-,18-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RNCGDQLZIATDOU-RFSXOUPVSA-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)CC(C)C)C(C)C)NC2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[C@H](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>
6

> <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  36  5
14  24  5
15  16  5
17  20  5
25  51  5
26  53  6

$$$$