PC-Compounds ::= {
{
id {
id cid 10952576
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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19,
20,
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48,
49,
50,
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52,
53,
54,
55,
56,
57,
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60,
61,
62,
63,
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65,
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79,
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84,
85,
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90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
element {
si,
si,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
9,
9,
10,
11,
11,
11,
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43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47
},
aid2 {
5,
26,
27,
28,
7,
30,
31,
32,
12,
15,
15,
24,
20,
21,
39,
22,
21,
24,
47,
40,
13,
14,
21,
16,
19,
14,
15,
48,
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49,
17,
50,
51,
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20,
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29,
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33,
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63,
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92,
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95,
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97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
order {
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 11,
top 14,
bottom 15,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 16,
bottom 13,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 4,
bottom 13,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 20,
bottom 18,
below 52,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
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4,
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11,
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13,
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27,
28,
29,
30,
31,
32,
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41,
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43,
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79,
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84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107
},
conformers {
{
x {
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{ 9276, 10, -4 },
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{ -15466, 10, -4 },
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{ -845, 10, -3 },
{ -1297, 10, -4 },
{ -9471, 10, -4 },
{ -18202, 10, -4 },
{ -17386, 10, -4 },
{ 16764, 10, -4 },
{ 25494, 10, -4 },
{ 24678, 10, -4 },
{ 24554, 10, -4 },
{ 28213, 10, -4 },
{ 20245, 10, -4 },
{ -9872, 10, -4 },
{ -15508, 10, -4 },
{ -22225, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
17,
18,
18,
19,
22,
23,
25
},
aid2 {
48,
49,
4,
20,
19,
22,
23,
25,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 105, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 16
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F07F3C0C0000000000000000000016000000000000003C58
80000580160000B10000001E10040040000D2CE1B80772CE8310040188022C52D8008200002522
002088010E6CC81A6632C0D593B5310867C619DCC987FED8F38EC0000142000A00008000028400
140000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
(8R,9R,10S,12S)-4-formyl-9-(methoxymethoxy)-6-triisopropylsilyloxy-8-(triisop
ropylsilyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2
(7),3,5-triene-11-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(8R,9R,10S,12S)-4-formyl-9-(methoxymethoxy)-6-tri(propan-2
-yl)silyloxy-8-[tri(propan-2-yl)silyloxymethyl]-14-oxa-1,11-diazatetracyclo[7.
4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11-carboxylic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
(8R,9R,10S,12S)-4-formyl-9-(methoxymethoxy)-6-tri
(propan-2-yl)silyloxy-8-[tri(propan-2-yl)silyloxymethyl]-14-oxa-1,11-diazatetr
acyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-triene-11-ca
rboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
(8R,9R,10S,12S)-4-formyl-9-(methoxymethoxy)-6-tri(propan-2-yl)silyloxy-8-[tri
(propan-2-yl)silyloxymethyl]-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tet
radeca-2(7),3,5-triene-11-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
(8R,9R,10S,12S)-4-methanoyl-9-(methoxymethoxy)-6-tri(propan-2-yl)silyloxy-8-[
tri(propan-2-yl)silyloxymethyl]-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]
tetradeca-2(7),3,5-triene-11-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(8R,9R,10S,12S)-4-formyl-9-(methoxymethoxy)-6-triisopropyl
silyloxy-8-(triisopropylsilyloxymethyl)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7
.010,12]tetradeca-2(7),3,5-triene-11-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H60N2O8Si2/c1-21(2)46(22(3)4,23(5)6)43-19-28-3
2-29(15-27(18-38)16-31(32)44-47(24(7)8,25(9)10)26(11)12)36-17-30-33(37(30)34(3
9)41-14)35(28,45-36)42-20-40-13/h15-16,18,21-26,28,30,33H,17,19-20H2,1-14H3/t2
8-,30-,33-,35+,37?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JEOVZHSQWXSLEM-ZUJOKWGISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "692.38881995"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H60N2O8Si2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "693.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)[Si](C(C)C)(C(C)C)OCC1C2=C(C=C(C=C2O[Si](C(C)C)(C(C)C
)C(C)C)C=O)N3CC4C(C1(O3)OCOC)N4C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)[Si](C(C)C)(C(C)C)OC[C@H]1C2=C(C=C(C=C2O[Si](C(C)C)(C
(C)C)C(C)C)C=O)N3C[C@H]4[C@@H]([C@@]1(O3)OCOC)N4C(=O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 958, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "692.38881995"
}
},
count {
heavy-atom 47,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}