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M  END
> <PUBCHEM_COMPOUND_CID>
10080190

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
2840

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
20

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//ABwAAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAAABVAAAHAQAQAAADADBWAQyAYMAAAKAAiBCAHDCABAgAAAIiBgIBIgIYCKA0RGUIAhggACIiAcQgAAOUAAAAAAAAACgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4,8-tris(p-tolylsulfonyl)-11-[[4-[[4,8,11-tris(p-tolylsulfonyl)-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

> <PUBCHEM_IUPAC_CAS_NAME>
1,4,8-tris-(4-methylphenyl)sulfonyl-11-[[4-[[4,8,11-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

> <PUBCHEM_IUPAC_NAME_MARKUP>
1,4,8-tris-(4-methylphenyl)sulfonyl-11-[[4-[[4,8,11-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

> <PUBCHEM_IUPAC_NAME>
1,4,8-tris-(4-methylphenyl)sulfonyl-11-[[4-[[4,8,11-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4,8-tris-(4-methylphenyl)sulfonyl-11-[[4-[[4,8,11-tris-(4-methylphenyl)sulfonyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4,8-tritosyl-11-[4-[(4,8,11-tritosyl-1,4,8,11-tetrazacyclotetradec-1-yl)methyl]benzyl]-1,4,8,11-tetrazacyclotetradecane

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C70H90N8O12S6/c1-57-11-27-65(28-12-57)91(79,80)73-43-9-45-77(95(87,88)69-35-19-61(5)20-36-69)53-51-75(93(83,84)67-31-15-59(3)16-32-67)41-7-39-71(47-49-73)55-63-23-25-64(26-24-63)56-72-40-8-42-76(94(85,86)68-33-17-60(4)18-34-68)52-54-78(96(89,90)70-37-21-62(6)22-38-70)46-10-44-74(50-48-72)92(81,82)66-29-13-58(2)14-30-66/h11-38H,7-10,39-56H2,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
DSYDEHAVVVQGIK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
9.8

> <PUBCHEM_EXACT_MASS>
1426.50024738

> <PUBCHEM_MOLECULAR_FORMULA>
C70H90N8O12S6

> <PUBCHEM_MOLECULAR_WEIGHT>
1427.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCN(CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)CC5=CC=C(C=C5)CN6CCCN(CCN(CCCN(CC6)S(=O)(=O)C7=CC=C(C=C7)C)S(=O)(=O)C8=CC=C(C=C8)C)S(=O)(=O)C9=CC=C(C=C9)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CCN(CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C)S(=O)(=O)C4=CC=C(C=C4)C)CC5=CC=C(C=C5)CN6CCCN(CCN(CCCN(CC6)S(=O)(=O)C7=CC=C(C=C7)C)S(=O)(=O)C8=CC=C(C=C8)C)S(=O)(=O)C9=CC=C(C=C9)C

> <PUBCHEM_CACTVS_TPSA>
281

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1426.50024738

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
96

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
49  51  8
49  53  8
50  52  8
50  54  8
51  52  8
53  54  8
55  61  8
55  63  8
56  62  8
56  64  8
57  65  8
57  67  8
58  66  8
58  68  8
59  69  8
59  71  8
60  70  8
60  72  8
61  73  8
62  74  8
63  75  8
64  76  8
65  77  8
66  78  8
67  79  8
68  80  8
69  81  8
70  82  8
71  83  8
72  84  8
73  85  8
74  86  8
75  85  8
76  86  8
77  87  8
78  88  8
79  87  8
80  88  8
81  89  8
82  90  8
83  89  8
84  90  8

$$$$
