PC-Compounds ::= {
{
id {
id cid 70150828
},
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
},
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,
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,
13,
13,
14,
14,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
29,
29,
30,
30,
30,
31,
31,
32,
33,
34,
35,
35,
35,
36,
36
},
aid2 {
12,
23,
24,
25,
27,
28,
17,
34,
21,
28,
32,
61,
34,
13,
14,
21,
15,
26,
36,
64,
65,
12,
13,
15,
20,
37,
38,
15,
19,
17,
18,
19,
22,
28,
21,
27,
39,
26,
29,
30,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
31,
51,
52,
32,
53,
54,
55,
56,
33,
57,
33,
58,
35,
36,
59,
60,
62,
63
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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 17,
above 3,
top 16,
bottom 22,
below 28,
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
},
conformers {
{
x {
{ 29957, 10, -4 },
{ 65079, 10, -4 },
{ 84019, 10, -4 },
{ 38939, 10, -4 },
{ 82779, 10, -4 },
{ 43536, 10, -4 },
{ 83819, 10, -4 },
{ 47599, 10, -4 },
{ 60375, 10, -4 },
{ 113817, 10, -4 },
{ 4428, 10, -3 },
{ 39915, 10, -4 },
{ 40229, 10, -4 },
{ 56259, 10, -4 },
{ 54167, 10, -4 },
{ 6492, 10, -3 },
{ 7402, 10, -3 },
{ 56259, 10, -4 },
{ 6492, 10, -3 },
{ 45929, 10, -4 },
{ 47599, 10, -4 },
{ 78919, 10, -4 },
{ 2, 10, 0 },
{ 30879, 10, -4 },
{ 29036, 10, -4 },
{ 56228, 10, -4 },
{ 56099, 10, -4 },
{ 741, 10, -2 },
{ 41382, 10, -4 },
{ 73819, 10, -4 },
{ 62694, 10, -4 },
{ 47647, 10, -4 },
{ 58375, 10, -4 },
{ 88918, 10, -4 },
{ 98918, 10, -4 },
{ 103817, 10, -4 },
{ 36574, 10, -4 },
{ 34864, 10, -4 },
{ 70289, 10, -4 },
{ 83622, 10, -4 },
{ 83714, 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 },
{ 53918, 10, -4 },
{ 50007, 10, -4 },
{ 35209, 10, -4 },
{ 68486, 10, -4 },
{ 70657, 10, -4 },
{ 79152, 10, -4 },
{ 68853, 10, -4 },
{ 62034, 10, -4 },
{ 104768, 10, -4 },
{ 97912, 10, -4 },
{ 47157, 10, -4 },
{ 97967, 10, -4 },
{ 104823, 10, -4 },
{ 116854, 10, -4 },
{ 116978, 10, -4 }
},
y {
{ -8268, 10, -4 },
{ 48485, 10, -4 },
{ 32745, 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 },
{ -7346, 10, -4 },
{ 11121, 10, -4 },
{ 12792, 10, -4 },
{ 3074, 10, -4 },
{ 27792, 10, -4 },
{ 32861, 10, -4 },
{ 32792, 10, -4 },
{ 17792, 10, -4 },
{ -15775, 10, -4 },
{ 27792, 10, -4 },
{ 24143, 10, -4 },
{ -9189, 10, -4 },
{ -18225, 10, -4 },
{ 169, 10, -3 },
{ -14702, 10, -4 },
{ 43207, 10, -4 },
{ 43277, 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 },
{ 14692, 10, -4 },
{ 20103, 10, -4 },
{ 28073, 10, -4 },
{ -3016, 10, -4 },
{ -9761, 10, -4 },
{ -15363, 10, -4 },
{ -18797, 10, -4 },
{ -24399, 10, -4 },
{ -17654, 10, -4 },
{ 2261, 10, -4 },
{ 7863, 10, -4 },
{ 1118, 10, -4 },
{ 49011, 10, -4 },
{ 42052, 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,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
9,
11,
11,
12,
14,
16,
16,
17,
18,
20,
20,
26,
29,
31,
32
},
aid2 {
14,
21,
15,
26,
12,
15,
20,
19,
18,
19,
22,
21,
26,
29,
31,
32,
33,
33
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 104, 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 6
},
{
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 '00000371E07B38080000000000000000000000000001600000003C40
81000000000058B1F000001E10100800000C4CE1BE0672CEF3481601A80325F25C028280202122
200898A17E6CD80966FEC2F19796700866F611CAF907B0C0F00E00400100000200000080020000
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-trimethylsilyl-17-oxa-3
,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(2
0)-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-trimethylsilyl-17-oxa-3,13-diazapentacyclo
[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(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-10-trimethylsilyl-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-trimethylsilyl-17-oxa-3
,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(2
0)-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-trimethyl
silyl-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-trimethylsilyl-17-oxa-3,13-diazapentacycl
o[11.8.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(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/C26H29N3O6Si/c1-5-26(35-21(31)8-9-27)18-11-20-22-
16(12-29(20)24(32)17(18)13-34-25(26)33)23(36(2,3)4)15-10-14(30)6-7-19(15)28-22
/h6-7,10-11,30H,5,8-9,12-13,27H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VXMFIYLJRNTRDS-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 "507.18256219"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H29N3O6Si"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "507.6"
},
{
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)[S
i](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)[S
i](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 "507.18256219"
}
},
count {
heavy-atom 36,
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
}
}
}