PC-Compounds ::= {
{
id {
id cid 70150563
},
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,
73,
74,
75,
76,
77
},
element {
si,
o,
o,
o,
o,
o,
o,
o,
o,
n,
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,
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
3,
3,
4,
5,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
18,
18,
19,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
35,
35,
36,
37,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42
},
aid2 {
13,
22,
23,
24,
13,
20,
15,
31,
17,
20,
31,
36,
68,
38,
39,
38,
17,
18,
25,
26,
32,
33,
38,
67,
14,
43,
16,
17,
16,
20,
21,
19,
19,
26,
44,
28,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
27,
56,
57,
27,
29,
58,
59,
60,
30,
61,
32,
34,
33,
35,
62,
63,
36,
64,
37,
65,
37,
66,
40,
41,
42,
69,
70,
71,
72,
73,
74,
75,
76,
77
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 1,
top 2,
bottom 14,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 16,
bottom 20,
below 21,
parity any,
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,
73,
74,
75,
76,
77
},
conformers {
{
x {
{ 28718, 10, -4 },
{ 46415, 10, -4 },
{ 65355, 10, -4 },
{ 20275, 10, -4 },
{ 64116, 10, -4 },
{ 65155, 10, -4 },
{ 24873, 10, -4 },
{ 100052, 10, -4 },
{ 100253, 10, -4 },
{ 28935, 10, -4 },
{ 41711, 10, -4 },
{ 85154, 10, -4 },
{ 37435, 10, -4 },
{ 37596, 10, -4 },
{ 55356, 10, -4 },
{ 46256, 10, -4 },
{ 28935, 10, -4 },
{ 37596, 10, -4 },
{ 46256, 10, -4 },
{ 55436, 10, -4 },
{ 60255, 10, -4 },
{ 2, 10, 0 },
{ 33617, 10, -4 },
{ 23818, 10, -4 },
{ 21565, 10, -4 },
{ 35504, 10, -4 },
{ 25616, 10, -4 },
{ 55156, 10, -4 },
{ 21251, 10, -4 },
{ 27266, 10, -4 },
{ 70255, 10, -4 },
{ 37564, 10, -4 },
{ 80254, 10, -4 },
{ 22719, 10, -4 },
{ 4403, 10, -3 },
{ 28983, 10, -4 },
{ 39711, 10, -4 },
{ 95153, 10, -4 },
{ 110052, 10, -4 },
{ 120051, 10, -4 },
{ 109936, 10, -4 },
{ 110167, 10, -4 },
{ 37375, 10, -4 },
{ 51625, 10, -4 },
{ 64958, 10, -4 },
{ 65051, 10, -4 },
{ 23038, 10, -4 },
{ 14595, 10, -4 },
{ 16962, 10, -4 },
{ 39022, 10, -4 },
{ 36655, 10, -4 },
{ 28212, 10, -4 },
{ 18413, 10, -4 },
{ 2078, 10, -3 },
{ 29223, 10, -4 },
{ 17911, 10, -4 },
{ 162, 10, -2 },
{ 49822, 10, -4 },
{ 51994, 10, -4 },
{ 60489, 10, -4 },
{ 15078, 10, -4 },
{ 86104, 10, -4 },
{ 79248, 10, -4 },
{ 16545, 10, -4 },
{ 50189, 10, -4 },
{ 4337, 10, -3 },
{ 81992, 10, -4 },
{ 28493, 10, -4 },
{ 119979, 10, -4 },
{ 126251, 10, -4 },
{ 120123, 10, -4 },
{ 103737, 10, -4 },
{ 109864, 10, -4 },
{ 116136, 10, -4 },
{ 116367, 10, -4 },
{ 110239, 10, -4 },
{ 103968, 10, -4 }
},
y {
{ 43937, 10, -4 },
{ 44315, 10, -4 },
{ 28575, 10, -4 },
{ 28622, 10, -4 },
{ 44073, 10, -4 },
{ 11256, 10, -4 },
{ -47621, 10, -4 },
{ 2191, 10, -4 },
{ 19511, 10, -4 },
{ 13622, 10, -4 },
{ -9383, 10, -4 },
{ 11025, 10, -4 },
{ 39037, 10, -4 },
{ 28622, 10, -4 },
{ 28691, 10, -4 },
{ 23622, 10, -4 },
{ 23622, 10, -4 },
{ 8622, 10, -4 },
{ 13622, 10, -4 },
{ 39107, 10, -4 },
{ 19973, 10, -4 },
{ 48836, 10, -4 },
{ 52655, 10, -4 },
{ 3522, 10, -3 },
{ 6952, 10, -4 },
{ -1096, 10, -4 },
{ -2126, 10, -4 },
{ 11372, 10, -4 },
{ -11516, 10, -4 },
{ -19945, 10, -4 },
{ 19858, 10, -4 },
{ -18871, 10, -4 },
{ 19742, 10, -4 },
{ -29725, 10, -4 },
{ -27504, 10, -4 },
{ -38505, 10, -4 },
{ -37387, 10, -4 },
{ 10909, 10, -4 },
{ 2076, 10, -4 },
{ 196, 10, -3 },
{ -7924, 10, -4 },
{ 12075, 10, -4 },
{ 45237, 10, -4 },
{ 10522, 10, -4 },
{ 15933, 10, -4 },
{ 23903, 10, -4 },
{ 54241, 10, -4 },
{ 51874, 10, -4 },
{ 43432, 10, -4 },
{ 49617, 10, -4 },
{ 58059, 10, -4 },
{ 55692, 10, -4 },
{ 38257, 10, -4 },
{ 29815, 10, -4 },
{ 32182, 10, -4 },
{ 1196, 10, -3 },
{ 3844, 10, -4 },
{ 14533, 10, -4 },
{ 6038, 10, -4 },
{ 821, 10, -3 },
{ -12087, 10, -4 },
{ 21795, 10, -4 },
{ 2586, 10, -3 },
{ -30297, 10, -4 },
{ -2679, 10, -3 },
{ -42392, 10, -4 },
{ 5691, 10, -4 },
{ -52655, 10, -4 },
{ -4239, 10, -4 },
{ 1888, 10, -4 },
{ 816, 10, -3 },
{ -7852, 10, -4 },
{ -14123, 10, -4 },
{ -7995, 10, -4 },
{ 12004, 10, -4 },
{ 18275, 10, -4 },
{ 12147, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
13,
14,
14,
15,
16,
18,
26,
27,
29,
30,
30,
32,
34,
35,
36
},
aid2 {
17,
18,
26,
32,
1,
16,
17,
21,
19,
19,
27,
29,
30,
32,
34,
35,
36,
37,
37
}
}
}
}
}
},
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 { 123, 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 2
},
{
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 8
},
{
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 '00000371F07B3C080000000000000000000000000001600000003C40
81000000000058B1F000001E10100800000C4CE1BE0672CEF3C81601A80325F25C028280202122
200898A1FE6CD90B66F6C2F1B79F700866E611DAF907B0C0F00E00400100000200000080020000
040000000000000000'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 "(19-ethyl-7-hydroxy-14,18-dioxo-16-trimethylsilyl-17-oxa-3
,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(2
0)-heptaen-19-yl) 2-(tert-butoxycarbonylamino)acetate"
},
{
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 "2-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]acetic acid
(19-ethyl-7-hydroxy-14,18-dioxo-16-trimethylsilyl-17-oxa-3,13-diazapentacyclo
[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)
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 "(19-ethyl-7-hydroxy-14,18-dioxo-16-trimethylsilyl-17-oxa-3
,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]
henicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate"
},
{
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 "(19-ethyl-7-hydroxy-14,18-dioxo-16-trimethylsilyl-17-oxa-3
,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,15(2
0)-heptaen-19-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate"
},
{
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 "[19-ethyl-7-oxidanyl-14,18-bis(oxidanylidene)-16-trimethyl
silyl-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11
),3,5,7,9,15(20)-heptaen-19-yl]
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanoate"
},
{
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 "2-(tert-butoxycarbonylamino)acetic acid
(19-ethyl-7-hydroxy-14,18-diketo-16-trimethylsilyl-17-oxa-3,13-diazapentacycl
o[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2(11),3,5,7,9,15(20)-heptaen-19-yl)
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/C30H35N3O8Si/c1-8-30(40-22(35)14-31-28(38)41-29(2
,3)4)19-13-21-24-17(11-16-12-18(34)9-10-20(16)32-24)15-33(21)25(36)23(19)26(39
-27(30)37)42(5,6)7/h9-13,26,34H,8,14-15H2,1-7H3,(H,31,38)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QPXVSUVLFONRAY-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "593.21934162"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H35N3O8Si"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "593.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(C2=C(C(OC1=O)[Si](C)(C)C)C(=O)N3CC4=C(C3=C2)N=C5C=CC(
=CC5=C4)O)OC(=O)CNC(=O)OC(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(C2=C(C(OC1=O)[Si](C)(C)C)C(=O)N3CC4=C(C3=C2)N=C5C=CC(
=CC5=C4)O)OC(=O)CNC(=O)OC(C)(C)C"
},
{
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 { 144, 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 "593.21934162"
}
},
count {
heavy-atom 42,
atom-chiral 2,
atom-chiral-def 0,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}