11756830
  -OEChem-04252413312D

 76 76  0     1  0  0  0  0  0999 V2000
    9.9172    2.3534    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4499   -2.3183    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0198    1.3534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4382   -2.6274    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6764    2.9814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3534   -3.4596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3547    0.0069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6814   -1.0922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5550    1.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9685   -2.7539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3821    1.5965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2557   -1.0922    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -0.0977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5823    0.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    2.0033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9904   -2.5460    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2606    2.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -0.8022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5836   -3.4596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3096    3.2904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    0.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1814   -1.9582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4685    2.0033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -1.7157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1714   -4.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -3.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0512    0.8534    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1016    4.2686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5664    2.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557   -1.9582    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9467   -2.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3602   -0.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9172    1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4988   -2.6274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1384   -0.5361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7532    0.6028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8802    3.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3469    3.5954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111   -0.8670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2192   -2.9580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7703    3.7053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0917   -1.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    2.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9685   -3.3739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648   -0.0810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.6328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352   -1.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -1.9679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -2.2821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -1.4635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6698   -4.6330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5358   -4.7702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5243   -2.9475    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9725   -3.6289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6539   -4.1807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482    1.4658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7081    4.3975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9727    4.8750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4952    4.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    3.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057    2.2064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9813    2.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3680   -1.8612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7465    2.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8453   -1.2838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1293    0.7708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5278    1.4610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0103   -3.0091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7899   -3.1748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4542    2.6634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9106   -2.7332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  1 75  1  0  0  0  0
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  3 21  2  0  0  0  0
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 14 18  1  0  0  0  0
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 18 24  1  0  0  0  0
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 18 43  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 44  1  0  0  0  0
 20 29  1  0  0  0  0
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 27 58  1  0  0  0  0
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 27 60  1  0  0  0  0
 28 33  1  0  0  0  0
 28 34  1  6  0  0  0
 28 61  1  0  0  0  0
 29 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 30 65  1  0  0  0  0
 30 66  1  0  0  0  0
 30 67  1  0  0  0  0
 31 32  1  0  0  0  0
 31 35  1  6  0  0  0
 31 68  1  0  0  0  0
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 35 73  1  0  0  0  0
 35 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11756830

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
777

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
7

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQAAAADSjFwASCAALAAAQIAAEQEAAAAAAAAAAAAIGIAAAAQBIAgCAUAAAAFgCAAAAYAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3S,6R,9S,12S,15S)-3,6-diisobutyl-9-isopropyl-12,15-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

> <PUBCHEM_IUPAC_CAS_NAME>
(3S,6S,9S,12R,15S)-3,6-bis(mercaptomethyl)-9,12-bis(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>S</I>,6<I>R</I>,9<I>S</I>,12<I>S</I>,15<I>S</I>)-3,6-bis(2-methylpropyl)-9-propan-2-yl-12,15-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

> <PUBCHEM_IUPAC_NAME>
(3S,6R,9S,12S,15S)-3,6-bis(2-methylpropyl)-9-propan-2-yl-12,15-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3S,6R,9S,12S,15S)-3,6-bis(2-methylpropyl)-9-propan-2-yl-12,15-bis(sulfanylmethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3S,6R,9S,12S,15S)-3,6-diisobutyl-9-isopropyl-12,15-bis(mercaptomethyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H41N5O5S2/c1-11(2)7-14-20(30)26-16(9-34)21(31)27-17(10-35)22(32)28-18(13(5)6)23(33)25-15(8-12(3)4)19(29)24-14/h11-18,34-35H,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>
JTNRCVHQMZJWQO-TZNCUMHOSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
531.25491177

> <PUBCHEM_MOLECULAR_FORMULA>
C23H41N5O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
531.7

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

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

> <PUBCHEM_CACTVS_TPSA>
148

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
531.25491177

> <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  6
15  17  5
16  19  5
28  34  6
31  35  6

$$$$