162667946
  -OEChem-04242409482D

 91 97  0     1  0  0  0  0  0999 V2000
    5.0178    0.1582    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4606    2.6298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.0737   -2.1927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.6219   -3.0309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   15.5169    1.1065    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7203    2.4222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6351    1.2221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.6559    1.0506    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.3208    1.1265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    1.5551    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    2.7417    2.2164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8567    1.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7247    1.6365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5888    1.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4567    1.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5220    1.5506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.6559    0.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   23.5220   -0.4494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7620    1.5853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8559    1.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2980   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5059   -1.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3060   -1.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4039   -2.0186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1887    1.6232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9248    1.6284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9248   -0.5271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4453   -0.3040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 17  1  0  0  0  0
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  3 23  2  0  0  0  0
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 44 47  1  0  0  0  0
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 46 87  1  0  0  0  0
 47 88  1  0  0  0  0
 47 89  1  0  0  0  0
 48 90  1  0  0  0  0
 48 91  1  0  0  0  0
M  CHG  1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
162667946

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1080

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABAAAAAAAAAAAAAAAAAAWJEgAA8eIEAAAAWAEix9AAAHgQQAAAADCzl3ge/jtPMFAioAzV3VACCiCAxIjAI2KE+7JifZvLksZu3OCru1hv+6Ae42POOoAABAAAYQABAAAIAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[(16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-yl)oxy]ethoxy]ethoxy]ethyl]pentanamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[(16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]heneicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-yl)oxy]ethoxy]ethoxy]ethyl]pentanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[(3<I>a</I><I>S</I>,4<I>S</I>,6<I>a</I><I>R</I>)-2-oxo-1,3,3<I>a</I>,4,6,6<I>a</I>-hexahydrothieno[3,4-d]imidazol-4-yl]-<I>N</I>-[2-[2-[2-[(16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.0<SUP>2,10</SUP>.0<SUP>4,8</SUP>.0<SUP>15,20</SUP>]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-yl)oxy]ethoxy]ethoxy]ethyl]pentanamide

> <PUBCHEM_IUPAC_NAME>
5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[(16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-yl)oxy]ethoxy]ethoxy]ethyl]pentanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[(16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-yl)oxy]ethoxy]ethoxy]ethyl]pentanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahydrothien[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[(16-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]heneicosa-1(13),2,4(8),9,14,16,18,20-octaen-17-yl)oxy]ethoxy]ethoxy]ethyl]valeramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C35H42N4O8S/c1-42-34-25-19-39-10-8-23-17-29-30(47-21-46-29)18-24(23)27(39)16-22(25)6-7-28(34)45-15-14-44-13-12-43-11-9-36-32(40)5-3-2-4-31-33-26(20-48-31)37-35(41)38-33/h6-7,16-19,26,31,33H,2-5,8-15,20-21H2,1H3,(H2-,36,37,38,40,41)/p+1/t26-,31-,33-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZQBQWJXMLWBMIJ-CTVJOPNHSA-O

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
679.28016052

> <PUBCHEM_MOLECULAR_FORMULA>
C35H43N4O8S+

> <PUBCHEM_MOLECULAR_WEIGHT>
679.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)OCCOCCOCCNC(=O)CCCCC6C7C(CS6)NC(=O)N7

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC2=CC3=[N+](CCC4=CC5=C(C=C43)OCO5)C=C21)OCCOCCOCCNC(=O)CCCC[C@H]6[C@@H]7[C@H](CS6)NC(=O)N7

> <PUBCHEM_CACTVS_TPSA>
155

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
679.28016052

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
48

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
12  26  8
12  29  8
14  49  5
15  50  5
16  18  6
26  30  8
27  28  8
27  33  8
28  34  8
29  31  8
30  32  8
31  32  8
31  38  8
32  39  8
33  35  8
34  36  8
35  36  8
38  40  8
39  42  8
40  42  8

$$$$
