PC-Compounds ::= {
{
id {
id cid 70150391
},
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
},
element {
si,
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,
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,
6,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
23,
23,
24,
24,
24,
25,
25,
26,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
34,
35,
36,
37,
37,
37,
38,
38
},
aid2 {
19,
28,
29,
30,
16,
36,
25,
27,
22,
27,
34,
67,
36,
12,
13,
22,
15,
26,
38,
70,
71,
12,
14,
15,
39,
40,
15,
21,
17,
23,
18,
24,
27,
19,
41,
42,
20,
21,
43,
44,
22,
25,
45,
26,
31,
32,
46,
47,
48,
49,
33,
50,
51,
52,
53,
54,
55,
56,
57,
58,
34,
59,
60,
61,
62,
35,
63,
35,
64,
37,
38,
65,
66,
68,
69
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 2,
top 18,
bottom 24,
below 27,
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
},
conformers {
{
x {
{ 29957, 10, -4 },
{ 98157, 10, -4 },
{ 79217, 10, -4 },
{ 53077, 10, -4 },
{ 96917, 10, -4 },
{ 57675, 10, -4 },
{ 97957, 10, -4 },
{ 61737, 10, -4 },
{ 74513, 10, -4 },
{ 127955, 10, -4 },
{ 58418, 10, -4 },
{ 54367, 10, -4 },
{ 70397, 10, -4 },
{ 54053, 10, -4 },
{ 68305, 10, -4 },
{ 88158, 10, -4 },
{ 44096, 10, -4 },
{ 79058, 10, -4 },
{ 39915, 10, -4 },
{ 70397, 10, -4 },
{ 79058, 10, -4 },
{ 61737, 10, -4 },
{ 60067, 10, -4 },
{ 93057, 10, -4 },
{ 70237, 10, -4 },
{ 70366, 10, -4 },
{ 88238, 10, -4 },
{ 2, 10, 0 },
{ 30879, 10, -4 },
{ 29036, 10, -4 },
{ 5552, 10, -3 },
{ 87957, 10, -4 },
{ 76832, 10, -4 },
{ 61785, 10, -4 },
{ 72513, 10, -4 },
{ 103056, 10, -4 },
{ 113056, 10, -4 },
{ 117955, 10, -4 },
{ 50712, 10, -4 },
{ 49002, 10, -4 },
{ 44605, 10, -4 },
{ 38099, 10, -4 },
{ 39406, 10, -4 },
{ 45912, 10, -4 },
{ 84427, 10, -4 },
{ 9776, 10, -3 },
{ 97852, 10, -4 },
{ 68056, 10, -4 },
{ 64145, 10, -4 },
{ 19429, 10, -4 },
{ 13826, 10, -4 },
{ 20571, 10, -4 },
{ 24705, 10, -4 },
{ 3145, 10, -3 },
{ 37053, 10, -4 },
{ 3521, 10, -3 },
{ 28464, 10, -4 },
{ 22862, 10, -4 },
{ 49347, 10, -4 },
{ 82624, 10, -4 },
{ 84795, 10, -4 },
{ 9329, 10, -3 },
{ 82991, 10, -4 },
{ 76172, 10, -4 },
{ 118906, 10, -4 },
{ 11205, 10, -3 },
{ 61295, 10, -4 },
{ 112105, 10, -4 },
{ 118961, 10, -4 },
{ 130992, 10, -4 },
{ 131116, 10, -4 }
},
y {
{ -18274, 10, -4 },
{ 32745, 10, -4 },
{ 48485, 10, -4 },
{ 32792, 10, -4 },
{ 48243, 10, -4 },
{ -43452, 10, -4 },
{ 15426, 10, -4 },
{ 17792, 10, -4 },
{ -5214, 10, -4 },
{ 15079, 10, -4 },
{ 2043, 10, -4 },
{ 11121, 10, -4 },
{ 12792, 10, -4 },
{ -7346, 10, -4 },
{ 3074, 10, -4 },
{ 32861, 10, -4 },
{ -8268, 10, -4 },
{ 27792, 10, -4 },
{ -17352, 10, -4 },
{ 32792, 10, -4 },
{ 17792, 10, -4 },
{ 27792, 10, -4 },
{ -15775, 10, -4 },
{ 24143, 10, -4 },
{ 43207, 10, -4 },
{ -14702, 10, -4 },
{ 43277, 10, -4 },
{ -19195, 10, -4 },
{ -28231, 10, -4 },
{ -8316, 10, -4 },
{ -25556, 10, -4 },
{ 15541, 10, -4 },
{ -23334, 10, -4 },
{ -34336, 10, -4 },
{ -33217, 10, -4 },
{ 24027, 10, -4 },
{ 23912, 10, -4 },
{ 15194, 10, -4 },
{ 1613, 10, -3 },
{ 8014, 10, -4 },
{ -2089, 10, -4 },
{ -6693, 10, -4 },
{ -23531, 10, -4 },
{ -18927, 10, -4 },
{ 14692, 10, -4 },
{ 20103, 10, -4 },
{ 28073, 10, -4 },
{ 49011, 10, -4 },
{ 42052, 10, -4 },
{ -13022, 10, -4 },
{ -19767, 10, -4 },
{ -25369, 10, -4 },
{ -28802, 10, -4 },
{ -34405, 10, -4 },
{ -2766, 10, -3 },
{ -7745, 10, -4 },
{ -2143, 10, -4 },
{ -8888, 10, -4 },
{ -26127, 10, -4 },
{ 18703, 10, -4 },
{ 10208, 10, -4 },
{ 12379, 10, -4 },
{ -2262, 10, -3 },
{ -38222, 10, -4 },
{ 25965, 10, -4 },
{ 3003, 10, -3 },
{ -48485, 10, -4 },
{ 13141, 10, -4 },
{ 9076, 10, -4 },
{ 9674, 10, -4 },
{ 20412, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
11,
11,
13,
14,
16,
18,
18,
20,
23,
23,
26,
31,
33,
34
},
aid2 {
13,
22,
15,
26,
14,
15,
21,
23,
24,
20,
21,
22,
26,
31,
33,
34,
35,
35
}
}
}
}
}
},
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 { 107, 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 8
},
{
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 '00000371F07B38080000000000000000000000000001600000003C40
81000000000058B1F000001E10100800000C4CE1BE0672CEF3481601A80325F25C028280202122
200898A17E6CD80966FEC2F19796700866F611CAF907B0C0F00E80400100000200000080020000
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-10-(2-trimethylsilylethyl)
-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,
7,10,15(20)-heptaen-19-yl] 3-aminopropanoate"
},
{
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 "3-aminopropanoic acid
[19-ethyl-7-hydroxy-14,18-dioxo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diazap
entacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptae
n-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-10-(2-trimethylsilylethyl)
-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,
20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-aminopropanoate"
},
{
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-10-(2-trimethylsilylethyl)
-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,
7,10,15(20)-heptaen-19-yl] 3-aminopropanoate"
},
{
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)-10-(2-trimet
hylsilylethyl)-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1
(21),2,4(9),5,7,10,15(20)-heptaen-19-yl] 3-azanylpropanoate"
},
{
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 "3-aminopropionic acid
[19-ethyl-7-hydroxy-14,18-diketo-10-(2-trimethylsilylethyl)-17-oxa-3,13-diaza
pentacyclo[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-hepta
en-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/C28H33N3O6Si/c1-5-28(37-24(33)8-10-29)21-13-23-25
-19(14-31(23)26(34)20(21)15-36-27(28)35)17(9-11-38(2,3)4)18-12-16(32)6-7-22(18
)30-25/h6-7,12-13,32H,5,8-11,14-15,29H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HZOLUUDFGKLKSD-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 "535.21386232"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H33N3O6Si"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "535.7"
},
{
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(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)CC
[Si](C)(C)C)OC(=O)CCN"
},
{
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(COC1=O)C(=O)N3CC4=C(C5=C(C=CC(=C5)O)N=C4C3=C2)CC
[Si](C)(C)C)OC(=O)CCN"
},
{
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 { 132, 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 "535.21386232"
}
},
count {
heavy-atom 38,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}