IRDye700DX
                    3D
 Schrodinger Suite 2023-1.
224234  0  0  1  0            999 V2000
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 53132  1  0  0  0
 54 64  1  0  0  0
 54133  1  0  0  0
 54134  1  0  0  0
 55 65  1  0  0  0
 55135  1  0  0  0
 55136  1  0  0  0
 56 66  1  0  0  0
 56137  1  0  0  0
 56138  1  0  0  0
 57 59  1  0  0  0
 57139  1  0  0  0
 57140  1  0  0  0
 58 60  1  0  0  0
 58141  1  0  0  0
 58142  1  0  0  0
 59143  1  0  0  0
 59144  1  0  0  0
 60145  1  0  0  0
 60146  1  0  0  0
 61 67  1  0  0  0
 61147  1  0  0  0
 61148  1  0  0  0
 62 68  1  0  0  0
 62149  1  0  0  0
 62150  1  0  0  0
 63 69  1  0  0  0
 63151  1  0  0  0
 63152  1  0  0  0
 64 70  1  0  0  0
 64153  1  0  0  0
 64154  1  0  0  0
 65 71  1  0  0  0
 65155  1  0  0  0
 65156  1  0  0  0
 66 72  1  0  0  0
 66157  1  0  0  0
 66158  1  0  0  0
 67159  1  0  0  0
 67160  1  0  0  0
 68161  1  0  0  0
 68162  1  0  0  0
 69163  1  0  0  0
 69164  1  0  0  0
 70165  1  0  0  0
 70166  1  0  0  0
 71167  1  0  0  0
 71168  1  0  0  0
 72169  1  0  0  0
 72170  1  0  0  0
 73171  1  0  0  0
 73172  1  0  0  0
 73173  1  0  0  0
 74174  1  0  0  0
 74175  1  0  0  0
 74176  1  0  0  0
 75177  1  0  0  0
 75178  1  0  0  0
 75179  1  0  0  0
 76180  1  0  0  0
 76181  1  0  0  0
 76182  1  0  0  0
 77 81  2  0  0  0
 78 82  1  0  0  0
 79 83  2  0  0  0
 80 84  1  0  0  0
 81 83  1  0  0  0
 81 85  1  0  0  0
 82 84  1  0  0  0
 82 86  2  0  0  0
 83 87  1  0  0  0
 84 88  2  0  0  0
 85 93  2  0  0  0
 85183  1  0  0  0
 86 95  1  0  0  0
 86184  1  0  0  0
 87 94  2  0  0  0
 87185  1  0  0  0
 88 96  1  0  0  0
 88186  1  0  0  0
 89 97  1  0  0  0
 90 98  1  0  0  0
 91 99  1  0  0  0
 92100  1  0  0  0
 93 94  1  0  0  0
 93187  1  0  0  0
 94188  1  0  0  0
 95 96  2  0  0  0
 95189  1  0  0  0
 96190  1  0  0  0
 97 98  2  0  0  0
 97101  1  0  0  0
 98102  1  0  0  0
 99100  1  0  0  0
 99103  2  0  0  0
100104  2  0  0  0
101105  2  0  0  0
102106  2  0  0  0
102191  1  0  0  0
103107  1  0  0  0
103192  1  0  0  0
104108  1  0  0  0
104193  1  0  0  0
105106  1  0  0  0
105194  1  0  0  0
106195  1  0  0  0
107108  2  0  0  0
107196  1  0  0  0
108197  1  0  0  0
109110  1  0  0  0
109198  1  0  0  0
109199  1  0  0  0
110111  1  0  0  0
110200  1  0  0  0
110201  1  0  0  0
111202  1  0  0  0
111203  1  0  0  0
113114  1  0  0  0
113205  1  0  0  0
113206  1  0  0  0
114115  1  0  0  0
114207  1  0  0  0
114208  1  0  0  0
115116  1  0  0  0
115209  1  0  0  0
115210  1  0  0  0
116117  1  0  0  0
116211  1  0  0  0
116212  1  0  0  0
117118  1  0  0  0
117213  1  0  0  0
117214  1  0  0  0
119121  1  0  0  0
120122  1  0  0  0
121122  1  0  0  0
121215  1  0  0  0
121216  1  0  0  0
122217  1  0  0  0
122218  1  0  0  0
M  CHG  6  37   1  38   1 219   1 220   1 223   1 224   1
M  END
> <s_m_entry_id>
29

> <s_m_entry_name>
Structure2D_compound_CID_102004325.1

> <PUBCHEM_COMPOUND_CID>
102004325

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
4240

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
29

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
44

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB//jxwAAAAAAAAAAAAAAAAAWLFiBAwYMGAAAAAAFiB9AAAHhQVAEAADATl+gbzvtPYFAOoAiPyfHDCiCkhICApmKEuTJmMJvLEuZuOOCjn1jPI6Ce9yLAOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tetrasodium;3-[3-[[38-[dimethyl-[3-[tris(3-sulfonatopropyl)ammonio]propyl]silyl]oxy-12-[3-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxo-hexyl]carbamoyloxy]propoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethyl-silyl]propyl-bis(3-sulfonatopropyl)ammonio]propane-1-sulfonate

> <PUBCHEM_IUPAC_CAS_NAME>
tetrasodium;3-[3-[[38-[dimethyl-[3-[tris(3-sulfonatopropyl)ammonio]propyl]silyl]oxy-12-[3-[[[6-[(2,5-dioxo-1-pyrrolidinyl)oxy]-6-oxohexyl]amino]-oxomethoxy]propoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propyl-bis(3-sulfonatopropyl)ammonio]-1-propanesulfonate

> <PUBCHEM_IUPAC_NAME_MARKUP>
tetrasodium;3-[3-[[38-[dimethyl-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]silyl]oxy-12-[3-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyloxy]propoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.1<SUP>10,17</SUP>.1<SUP>28,35</SUP>.0<SUP>2,7</SUP>.0<SUP>8,37</SUP>.0<SUP>11,16</SUP>.0<SUP>20,25</SUP>.0<SUP>26,39</SUP>.0<SUP>29,34</SUP>]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propyl-bis(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate

> <PUBCHEM_IUPAC_NAME>
tetrasodium;3-[3-[[38-[dimethyl-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]silyl]oxy-12-[3-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyloxy]propoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethylsilyl]propyl-bis(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tetrasodium;3-[3-[[12-[3-[[6-[2,5-bis(oxidanylidene)pyrrolidin-1-yl]oxy-6-oxidanylidene-hexyl]carbamoyloxy]propoxy]-38-[dimethyl-[3-[tris(3-sulfonatopropyl)azaniumyl]propyl]silyl]oxy-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethyl-silyl]propyl-bis(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tetrasodium;3-[3-[[38-[dimethyl-[3-[tris(3-sulfonatopropyl)ammonio]propyl]silyl]oxy-12-[3-[(6-keto-6-succinimidooxy-hexyl)carbamoyloxy]propoxy]-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20,22,24,26,28(40),29,31,33,35-nonadecaen-38-yl]oxy-dimethyl-silyl]propyl-bis(3-sulfonatopropyl)ammonio]propane-1-sulfonate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C74H100N12O27S6Si3.4Na/c1-120(2,52-21-42-85(36-15-46-114(91,92)93,37-16-47-115(94,95)96)38-17-48-116(97,98)99)112-122(113-121(3,4)53-22-43-86(39-18-49-117(100,101)102,40-19-50-118(103,104)105)41-20-51-119(106,107)108)83-70-56-26-9-10-27-57(56)72(83)80-68-60-30-14-31-61(109-44-23-45-110-74(90)75-35-13-5-6-32-64(89)111-82-62(87)33-34-63(82)88)65(60)69(77-68)81-73-59-29-12-11-28-58(59)71(84(73)122)79-67-55-25-8-7-24-54(55)66(76-67)78-70;;;;/h7-12,14,24-31H,5-6,13,15-23,32-53H2,1-4H3,(H5-2,75,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108);;;;/q;4*+1/p-4

> <PUBCHEM_IUPAC_INCHIKEY>
NTBCSBGVMJMABW-UHFFFAOYSA-J

> <PUBCHEM_EXACT_MASS>
1952.3730696

> <PUBCHEM_MOLECULAR_FORMULA>
C74H96N12Na4O27S6Si3

> <PUBCHEM_MOLECULAR_WEIGHT>
1954.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[Si](C)(CCC[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])O[Si]1(N2C3=C4C=CC=CC4=C2N=C5C6=C(C=CC=C6OCCCOC(=O)NCCCCCC(=O)ON7C(=O)CCC7=O)C(=N5)N=C8N1C(=NC9=NC(=N3)C1=CC=CC=C19)C1=CC=CC=C18)O[Si](C)(C)CCC[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[Si](C)(CCC[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])O[Si]1(N2C3=C4C=CC=CC4=C2N=C5C6=C(C=CC=C6OCCCOC(=O)NCCCCCC(=O)ON7C(=O)CCC7=O)C(=N5)N=C8N1C(=NC9=NC(=N3)C1=CC=CC=C19)C1=CC=CC=C18)O[Si](C)(C)CCC[N+](CCCS(=O)(=O)[O-])(CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
606

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
1952.3730696

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
126

> <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>
5

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
101  102  8
101  105  8
102  106  8
103  104  8
103  107  8
104  108  8
105  109  8
106  110  8
107  111  8
108  112  8
109  110  8
111  112  8
43  81  8
43  83  8
44  82  8
44  84  8
45  81  8
45  93  8
46  82  8
46  94  8
47  83  8
47  95  8
48  84  8
48  96  8
49  93  8
49  94  8
50  95  8
50  96  8
81  85  8
82  86  8
83  87  8
84  88  8
85  87  8
85  89  8
86  88  8
86  90  8
87  91  8
88  92  8
89  97  8
90  99  8
91  98  8
92  100  8
97  98  8
99  100  8

> <s_m_Source_Path>
D:\Schrodinger_2023-1\projects\ligprep_17

> <s_m_Source_File>
ligprep_17-out.maegz

> <i_m_Source_File_Index>
1

> <i_lp_mmshare_version>
61128

> <r_lp_tautomer_probability>
0.99990000499975

> <s_lp_Force_Field>
S-OPLS

> <r_lp_Energy>
66.403286

> <b_lp_Chiralities_Consistent>
1

> <s_lp_Variant>
102004325-1

> <i_f3d_flags>
0

$$$$
