Tra-IR700
     RDKit          2D

115124  0  0  1  0  0  0  0  0999 V2000
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114115  1  0
M  CHG  2  35   1  36   1
M  END
>  <s_m_entry_id>  (1) 
27

>  <s_m_entry_name>  (1) 
DRG00059.1

>  <PUBCHEM_COMPOUND_CID>  (1) 
102004325

>  <PUBCHEM_COMPOUND_CANONICALIZED>  (1) 
1

>  <PUBCHEM_CACTVS_COMPLEXITY>  (1) 
4240

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>  (1) 
29

>  <PUBCHEM_CACTVS_HBOND_DONOR>  (1) 
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>  (1) 
44

>  <PUBCHEM_CACTVS_SUBSKEYS>  (1) 
AAADcfB//jxwAAAAAAAAAAAAAAAAAWLFiBAwYMGAAAAAAFiB9AAAHhQVAEAADATl+gbzvtPYFAOoAiPyfHDCiCkhICApmKEuTJmMJvLEuZuOOCjn1jPI6Ce9yLAOgAABAAAYAAAAAAIAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>  (1) 
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>  (1) 
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>  (1) 
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>  (1) 
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>  (1) 
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>  (1) 
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>  (1) 
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>  (1) 
NTBCSBGVMJMABW-UHFFFAOYSA-J

>  <PUBCHEM_EXACT_MASS>  (1) 
1952.3730696

>  <PUBCHEM_MOLECULAR_FORMULA>  (1) 
C74H96N12Na4O27S6Si3

>  <PUBCHEM_MOLECULAR_WEIGHT>  (1) 
1954.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>  (1) 
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>  (1) 
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>  (1) 
606

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>  (1) 
1952.3730696

>  <PUBCHEM_TOTAL_CHARGE>  (1) 
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>  (1) 
126

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>  (1) 
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>  (1) 
0

>  <PUBCHEM_COMPONENT_COUNT>  (1) 
5

>  <PUBCHEM_CACTVS_TAUTO_COUNT>  (1) 
-1

>  <PUBCHEM_COORDINATE_TYPE>  (1) 
1
5
255

>  <PUBCHEM_BONDANNOTATIONS>  (1) 
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>  (1) 
D:\Project\ADC\ADC\ADC_rename\ADC_rename_0622\ADC_3D

>  <s_m_Source_File>  (1) 
DRG00059.sdf

>  <i_m_Source_File_Index>  (1) 
1

>  <i_lp_mmshare_version>  (1) 
61128

>  <r_lp_tautomer_probability>  (1) 
0.99990000499975

>  <s_lp_Force_Field>  (1) 
S-OPLS

>  <r_lp_Energy>  (1) 
66.403286

>  <b_lp_Chiralities_Consistent>  (1) 
1

>  <s_lp_Variant>  (1) 
102004325-1

>  <s_m_job_name>  (1) 
ligprep_17

>  <i_f3d_flags>  (1) 
0

>  <chiral flag>  (1) 
1

>  <version>  (1) 
0

$$$$
