PC-Compounds ::= {
{
id {
id cid 56846649
},
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,
78,
79,
80,
81
},
element {
si,
o,
o,
o,
o,
n,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
30,
31,
31,
31,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
2,
10,
18,
19,
14,
20,
26,
23,
32,
11,
13,
23,
24,
31,
66,
29,
32,
73,
32,
33,
74,
15,
16,
17,
14,
21,
36,
13,
20,
22,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
24,
57,
58,
59,
60,
61,
62,
63,
25,
64,
65,
26,
27,
28,
29,
67,
30,
68,
30,
69,
70,
71,
72,
34,
35,
75,
76,
77,
78,
79,
80,
81
},
order {
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 6,
top 14,
bottom 21,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 13,
top 22,
bottom 20,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 24,
bottom 12,
below 57,
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,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
conformers {
{
x {
{ 96106, 10, -4 },
{ 91106, 10, -4 },
{ 39975, 10, -4 },
{ 6935, 10, -3 },
{ 30524, 10, -4 },
{ 66106, 10, -4 },
{ 27071, 10, -4 },
{ 47688, 10, -4 },
{ 41121, 10, -4 },
{ 101106, 10, -4 },
{ 76106, 10, -4 },
{ 5304, 10, -3 },
{ 62279, 10, -4 },
{ 81106, 10, -4 },
{ 106106, 10, -4 },
{ 109766, 10, -4 },
{ 92446, 10, -4 },
{ 104766, 10, -4 },
{ 87446, 10, -4 },
{ 43801, 10, -4 },
{ 81106, 10, -4 },
{ 5304, 10, -3 },
{ 62279, 10, -4 },
{ 3673, 10, -3 },
{ 5304, 10, -3 },
{ 43801, 10, -4 },
{ 54559, 10, -4 },
{ 35441, 10, -4 },
{ 46344, 10, -4 },
{ 36721, 10, -4 },
{ 2, 10, 0 },
{ 39778, 10, -4 },
{ 33211, 10, -4 },
{ 34554, 10, -4 },
{ 23958, 10, -4 },
{ 73006, 10, -4 },
{ 58195, 10, -4 },
{ 68426, 10, -4 },
{ 63088, 10, -4 },
{ 82182, 10, -4 },
{ 7528, 10, -3 },
{ 111475, 10, -4 },
{ 109206, 10, -4 },
{ 100736, 10, -4 },
{ 106666, 10, -4 },
{ 115135, 10, -4 },
{ 112866, 10, -4 },
{ 95546, 10, -4 },
{ 87076, 10, -4 },
{ 89346, 10, -4 },
{ 101666, 10, -4 },
{ 110135, 10, -4 },
{ 107866, 10, -4 },
{ 90546, 10, -4 },
{ 82076, 10, -4 },
{ 84346, 10, -4 },
{ 3772, 10, -3 },
{ 75736, 10, -4 },
{ 84206, 10, -4 },
{ 86475, 10, -4 },
{ 5924, 10, -3 },
{ 5304, 10, -3 },
{ 4684, 10, -3 },
{ 41809, 10, -4 },
{ 3411, 10, -3 },
{ 25466, 10, -4 },
{ 60314, 10, -4 },
{ 29741, 10, -4 },
{ 31787, 10, -4 },
{ 24384, 10, -4 },
{ 15616, 10, -4 },
{ 15616, 10, -4 },
{ 53425, 10, -4 },
{ 46858, 10, -4 },
{ 38948, 10, -4 },
{ 28411, 10, -4 },
{ 35388, 10, -4 },
{ 40698, 10, -4 },
{ 26308, 10, -4 },
{ 1822, 10, -3 },
{ 21607, 10, -4 }
},
y {
{ 3587, 10, -3 },
{ 2721, 10, -3 },
{ 18549, 10, -4 },
{ 2239, 10, -4 },
{ -23462, 10, -4 },
{ 18549, 10, -4 },
{ 32271, 10, -4 },
{ -21135, 10, -4 },
{ -37163, 10, -4 },
{ 4453, 10, -3 },
{ 18549, 10, -4 },
{ 31615, 10, -4 },
{ 27788, 10, -4 },
{ 2721, 10, -3 },
{ 5319, 10, -3 },
{ 3953, 10, -3 },
{ 4953, 10, -3 },
{ 3087, 10, -3 },
{ 4087, 10, -3 },
{ 27788, 10, -4 },
{ 9889, 10, -4 },
{ 41615, 10, -4 },
{ 931, 10, -3 },
{ 34859, 10, -4 },
{ 5484, 10, -4 },
{ 931, 10, -3 },
{ -4821, 10, -4 },
{ 3098, 10, -4 },
{ -11226, 10, -4 },
{ -724, 10, -3 },
{ 39342, 10, -4 },
{ -27253, 10, -4 },
{ -43281, 10, -4 },
{ -5319, 10, -3 },
{ -3949, 10, -3 },
{ 1318, 10, -3 },
{ 35059, 10, -4 },
{ 28597, 10, -4 },
{ 33935, 10, -4 },
{ 33315, 10, -4 },
{ 2933, 10, -3 },
{ 5009, 10, -3 },
{ 5856, 10, -3 },
{ 5629, 10, -3 },
{ 34161, 10, -4 },
{ 3643, 10, -3 },
{ 44899, 10, -4 },
{ 54899, 10, -4 },
{ 5263, 10, -3 },
{ 44161, 10, -4 },
{ 255, 10, -2 },
{ 2777, 10, -3 },
{ 36239, 10, -4 },
{ 46239, 10, -4 },
{ 4397, 10, -3 },
{ 355, 10, -2 },
{ 26578, 10, -4 },
{ 6789, 10, -4 },
{ 452, 10, -3 },
{ 12989, 10, -4 },
{ 41615, 10, -4 },
{ 47815, 10, -4 },
{ 41615, 10, -4 },
{ 38415, 10, -4 },
{ 40478, 10, -4 },
{ 26282, 10, -4 },
{ -7128, 10, -4 },
{ 5536, 10, -4 },
{ -10995, 10, -4 },
{ 43726, 10, -4 },
{ 43726, 10, -4 },
{ 34958, 10, -4 },
{ -23486, 10, -4 },
{ -39513, 10, -4 },
{ -45632, 10, -4 },
{ -54023, 10, -4 },
{ -59334, 10, -4 },
{ -52357, 10, -4 },
{ -33753, 10, -4 },
{ -37139, 10, -4 },
{ -45227, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
20,
25,
25,
26,
27,
28,
29
},
aid2 {
21,
22,
24,
26,
27,
28,
29,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 712, 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 "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
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 "2021.10.14"
},
value binary '00000371F07BB8080000000000000000000000000000000000003000
00000000160000010000001E10100040000D3CE1B80673C683C004018802255250008208002522
000888810E6CC88E2636C4B59B873968EEF613D8E9A7BCC8208E00400040000800000080008000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,3R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-meth
yl-ethyl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin
-8-yl]-3-isopropyl-urea"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-
2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-y
l]-3-propan-2-ylurea"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,3R)-5-[(2R)-1-[tert-but
yl(dimethyl)silyl]oxypropan-2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dih
ydro-2H-1,5-benzoxazocin-8-yl]-3-propan-2-ylurea"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-
2-yl]-3-methyl-2-(methylaminomethyl)-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-y
l]-3-propan-2-ylurea"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-
2-yl]-3-methyl-2-(methylaminomethyl)-6-oxidanylidene-3,4-dihydro-2H-1,5-benzox
azocin-8-yl]-3-propan-2-yl-urea"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "1-[(2R,3R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-meth
yl-ethyl]-6-keto-3-methyl-2-(methylaminomethyl)-3,4-dihydro-2H-1,5-benzoxazoci
n-8-yl]-3-isopropyl-urea"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H46N4O4Si/c1-17(2)28-25(32)29-20-11-12-22-21(1
3-20)24(31)30(15-18(3)23(34-22)14-27-8)19(4)16-33-35(9,10)26(5,6)7/h11-13,17-1
9,23,27H,14-16H2,1-10H3,(H2,28,29,32)/t18-,19-,23+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LYPZBGFRFKIQKY-PWHSHALESA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "506.32883250"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H46N4O4Si"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "506.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC1CNC)C(C)CO[Si](C)
(C)C(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@H]1CNC)[C@H
](C)CO[Si](C)(C)C(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 "2021.10.14"
},
value fval { 919, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "506.32883250"
}
},
count {
heavy-atom 35,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}