PC-Compounds ::= {
{
id {
id cid 11341443
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
element {
si,
o,
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,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
22,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
34,
34,
35,
35,
35,
36,
36,
36
},
aid2 {
4,
24,
27,
28,
12,
15,
15,
44,
20,
21,
32,
21,
22,
34,
33,
35,
33,
34,
36,
13,
14,
21,
16,
19,
14,
15,
37,
16,
38,
17,
39,
40,
18,
20,
41,
19,
22,
23,
42,
43,
25,
26,
45,
29,
30,
31,
26,
46,
33,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 13,
above 11,
top 14,
bottom 15,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 16,
bottom 13,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 13,
bottom 3,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 20,
bottom 18,
below 41,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 85034, 10, -4 },
{ 57583, 10, -4 },
{ 59772, 10, -4 },
{ 84511, 10, -4 },
{ 25592, 10, -4 },
{ 39951, 10, -4 },
{ 96586, 10, -4 },
{ 112141, 10, -4 },
{ 98639, 10, -4 },
{ 10992, 10, -3 },
{ 4116, 10, -3 },
{ 64949, 10, -4 },
{ 5015, 10, -3 },
{ 4186, 10, -3 },
{ 6236, 10, -3 },
{ 44616, 10, -4 },
{ 75077, 10, -4 },
{ 82849, 10, -4 },
{ 79265, 10, -4 },
{ 75601, 10, -4 },
{ 35568, 10, -4 },
{ 93111, 10, -4 },
{ 85695, 10, -4 },
{ 85558, 10, -4 },
{ 99728, 10, -4 },
{ 95995, 10, -4 },
{ 9502, 10, -3 },
{ 75048, 10, -4 },
{ 86081, 10, -4 },
{ 95544, 10, -4 },
{ 75571, 10, -4 },
{ 2, 10, 0 },
{ 102258, 10, -4 },
{ 106444, 10, -4 },
{ 118404, 10, -4 },
{ 119778, 10, -4 },
{ 53876, 10, -4 },
{ 34813, 10, -4 },
{ 44566, 10, -4 },
{ 38473, 10, -4 },
{ 80741, 10, -4 },
{ 69447, 10, -4 },
{ 73788, 10, -4 },
{ 64156, 10, -4 },
{ 83406, 10, -4 },
{ 105848, 10, -4 },
{ 95345, 10, -4 },
{ 101212, 10, -4 },
{ 94696, 10, -4 },
{ 74723, 10, -4 },
{ 68856, 10, -4 },
{ 75372, 10, -4 },
{ 79889, 10, -4 },
{ 86405, 10, -4 },
{ 92272, 10, -4 },
{ 95868, 10, -4 },
{ 101735, 10, -4 },
{ 95219, 10, -4 },
{ 75247, 10, -4 },
{ 6938, 10, -3 },
{ 75896, 10, -4 },
{ 1486, 10, -3 },
{ 16533, 10, -4 },
{ 2514, 10, -3 },
{ 112544, 10, -4 },
{ 106408, 10, -4 },
{ 123238, 10, -4 },
{ 122288, 10, -4 },
{ 113571, 10, -4 },
{ 118737, 10, -4 },
{ 12589, 10, -3 },
{ 120818, 10, -4 }
},
y {
{ -21966, 10, -4 },
{ 29978, 10, -4 },
{ 834, 10, -4 },
{ -11979, 10, -4 },
{ -10144, 10, -4 },
{ -1983, 10, -3 },
{ -2325, 10, -4 },
{ 3109, 10, -3 },
{ 41938, 10, -4 },
{ -1338, 10, -3 },
{ -2551, 10, -4 },
{ 20152, 10, -4 },
{ 1837, 10, -4 },
{ 7428, 10, -4 },
{ 10493, 10, -4 },
{ 17041, 10, -4 },
{ 2547, 10, -4 },
{ 884, 10, -3 },
{ 18176, 10, -4 },
{ -744, 10, -3 },
{ -10842, 10, -4 },
{ 7052, 10, -4 },
{ 26371, 10, -4 },
{ -31952, 10, -4 },
{ 15096, 10, -4 },
{ 24821, 10, -4 },
{ -21442, 10, -4 },
{ -22489, 10, -4 },
{ -41938, 10, -4 },
{ -31429, 10, -4 },
{ -32475, 10, -4 },
{ -18435, 10, -4 },
{ 32616, 10, -4 },
{ -4003, 10, -4 },
{ 38886, 10, -4 },
{ -15058, 10, -4 },
{ -5803, 10, -4 },
{ 12182, 10, -4 },
{ 23241, 10, -4 },
{ 17879, 10, -4 },
{ 25, 10, -4 },
{ -6684, 10, -4 },
{ -13369, 10, -4 },
{ -355, 10, -3 },
{ 32133, 10, -4 },
{ 14103, 10, -4 },
{ -27634, 10, -4 },
{ -21118, 10, -4 },
{ -15251, 10, -4 },
{ -16298, 10, -4 },
{ -22814, 10, -4 },
{ -28681, 10, -4 },
{ -42263, 10, -4 },
{ -4813, 10, -3 },
{ -41614, 10, -4 },
{ -3762, 10, -3 },
{ -31104, 10, -4 },
{ -25237, 10, -4 },
{ -26284, 10, -4 },
{ -328, 10, -2 },
{ -38667, 10, -4 },
{ -14968, 10, -4 },
{ -23575, 10, -4 },
{ -21902, 10, -4 },
{ -289, 10, -3 },
{ 2197, 10, -4 },
{ 35003, 10, -4 },
{ 43719, 10, -4 },
{ 42769, 10, -4 },
{ -2117, 10, -3 },
{ -16099, 10, -4 },
{ -8946, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
17,
18,
18,
19,
22,
23,
25
},
aid2 {
37,
38,
3,
20,
19,
22,
23,
25,
26,
26
}
}
}
}
}
},
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 { 852, 10, 0 }
},
{
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 10
},
{
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 1
},
{
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 10
},
{
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 '00000371F07B3C080000000000000000000016000000000000003C58
80000580160000B10000001E10040840000D2CE1B80772CE83100601880224D258008208002522
002088010E6CC81E6632C4F59BB4712867C619DCE987FED8F38EC0000142000A00008000028400
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 "dimethyl
(8R,9S,10S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-6-(methoxy
methoxy)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trie
ne-4,11-dicarboxylate"
},
{
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,9S,10S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9
-hydroxy-6-(methoxymethoxy)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetr
adeca-2(7),3,5-triene-4,11-dicarboxylic acid dimethyl 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 "dimethyl
(8R,9S,10S,12S)-8-[[tert-butyl(dimethyl)si
lyl]oxymethyl]-9-hydroxy-6-(methoxymethoxy)-14-oxa-1,11-diazatetracyclo[7.4.1.
02,7.010,12]tetradeca-2(7),3,5-triene-4,11-dicarboxylate"
},
{
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 "dimethyl
(8R,9S,10S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-hydroxy-6-(methoxy
methoxy)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-trie
ne-4,11-dicarboxylate"
},
{
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 "dimethyl
(8R,9S,10S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-(methoxymethoxy)-9
-oxidanyl-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetradeca-2(7),3,5-tri
ene-4,11-dicarboxylate"
},
{
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,9S,10S,12S)-8-[[tert-butyl(dimethyl)silyl]oxymethyl]-9
-hydroxy-6-(methoxymethoxy)-14-oxa-1,11-diazatetracyclo[7.4.1.02,7.010,12]tetr
adeca-2(7),3,5-triene-4,11-dicarboxylic acid dimethyl 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/C24H36N2O9Si/c1-23(2,3)36(7,8)34-12-15-19-16(9-14
(21(27)31-5)10-18(19)33-13-30-4)25-11-17-20(24(15,29)35-25)26(17)22(28)32-6/h9
-10,15,17,20,29H,11-13H2,1-8H3/t15-,17-,20-,24-,26?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DXLQHFIXSGAYHB-BHGAJFDVSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.21900726"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H36N2O9Si"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.6"
},
{
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)(C)[Si](C)(C)OCC1C2=C(C=C(C=C2OCOC)C(=O)OC)N3CC4C(C1(
O3)O)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)(C)[Si](C)(C)OC[C@H]1C2=C(C=C(C=C2OCOC)C(=O)OC)N3C[C@
H]4[C@@H]([C@]1(O3)O)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 { 116, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "524.21900726"
}
},
count {
heavy-atom 36,
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
}
}
}