PC-Compounds ::= {
{
id {
id cid 56846650
},
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,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91
},
element {
si,
o,
o,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
27,
28,
29,
29,
30,
30,
31,
32,
32,
32,
33,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41
},
aid2 {
2,
12,
21,
22,
16,
17,
28,
26,
34,
36,
34,
35,
14,
15,
26,
23,
32,
34,
31,
35,
78,
35,
37,
81,
18,
19,
20,
15,
17,
24,
42,
16,
25,
43,
44,
45,
46,
47,
23,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
27,
28,
29,
30,
31,
72,
33,
73,
33,
74,
75,
76,
77,
38,
79,
80,
39,
40,
82,
41,
83,
84,
85,
86,
87,
88,
89,
90,
91
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 15,
top 24,
bottom 17,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 16,
bottom 25,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 23,
bottom 13,
below 48,
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,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91
},
conformers {
{
x {
{ 129566, 10, -4 },
{ 124566, 10, -4 },
{ 73435, 10, -4 },
{ 102811, 10, -4 },
{ 43801, 10, -4 },
{ 56049, 10, -4 },
{ 63985, 10, -4 },
{ 99566, 10, -4 },
{ 60532, 10, -4 },
{ 81148, 10, -4 },
{ 74582, 10, -4 },
{ 134566, 10, -4 },
{ 86501, 10, -4 },
{ 109566, 10, -4 },
{ 9574, 10, -3 },
{ 114566, 10, -4 },
{ 77262, 10, -4 },
{ 139566, 10, -4 },
{ 143227, 10, -4 },
{ 125906, 10, -4 },
{ 138227, 10, -4 },
{ 120906, 10, -4 },
{ 70191, 10, -4 },
{ 86501, 10, -4 },
{ 114566, 10, -4 },
{ 9574, 10, -3 },
{ 86501, 10, -4 },
{ 77262, 10, -4 },
{ 8802, 10, -3 },
{ 68902, 10, -4 },
{ 79805, 10, -4 },
{ 57944, 10, -4 },
{ 70181, 10, -4 },
{ 53461, 10, -4 },
{ 73238, 10, -4 },
{ 3673, 10, -3 },
{ 66672, 10, -4 },
{ 27071, 10, -4 },
{ 68015, 10, -4 },
{ 57418, 10, -4 },
{ 2, 10, 0 },
{ 91656, 10, -4 },
{ 106466, 10, -4 },
{ 101887, 10, -4 },
{ 96549, 10, -4 },
{ 115643, 10, -4 },
{ 10874, 10, -3 },
{ 71181, 10, -4 },
{ 144936, 10, -4 },
{ 142666, 10, -4 },
{ 134197, 10, -4 },
{ 140127, 10, -4 },
{ 148596, 10, -4 },
{ 146327, 10, -4 },
{ 129006, 10, -4 },
{ 120537, 10, -4 },
{ 122806, 10, -4 },
{ 135127, 10, -4 },
{ 143596, 10, -4 },
{ 141327, 10, -4 },
{ 124006, 10, -4 },
{ 115537, 10, -4 },
{ 117806, 10, -4 },
{ 7527, 10, -3 },
{ 67571, 10, -4 },
{ 92701, 10, -4 },
{ 86501, 10, -4 },
{ 80301, 10, -4 },
{ 109197, 10, -4 },
{ 117666, 10, -4 },
{ 119936, 10, -4 },
{ 93775, 10, -4 },
{ 63201, 10, -4 },
{ 51955, 10, -4 },
{ 56339, 10, -4 },
{ 63932, 10, -4 },
{ 65248, 10, -4 },
{ 86885, 10, -4 },
{ 41809, 10, -4 },
{ 3411, 10, -3 },
{ 80319, 10, -4 },
{ 65839, 10, -4 },
{ 25466, 10, -4 },
{ 61871, 10, -4 },
{ 68848, 10, -4 },
{ 74159, 10, -4 },
{ 59769, 10, -4 },
{ 51681, 10, -4 },
{ 55068, 10, -4 },
{ 21605, 10, -4 },
{ 14011, 10, -4 }
},
y {
{ 3587, 10, -3 },
{ 2721, 10, -3 },
{ 18549, 10, -4 },
{ 2239, 10, -4 },
{ 36754, 10, -4 },
{ 49001, 10, -4 },
{ -23462, 10, -4 },
{ 18549, 10, -4 },
{ 32271, 10, -4 },
{ -21135, 10, -4 },
{ -37163, 10, -4 },
{ 4453, 10, -3 },
{ 31615, 10, -4 },
{ 18549, 10, -4 },
{ 27788, 10, -4 },
{ 2721, 10, -3 },
{ 27788, 10, -4 },
{ 5319, 10, -3 },
{ 3953, 10, -3 },
{ 4953, 10, -3 },
{ 3087, 10, -3 },
{ 4087, 10, -3 },
{ 34859, 10, -4 },
{ 41615, 10, -4 },
{ 9889, 10, -4 },
{ 931, 10, -3 },
{ 5484, 10, -4 },
{ 931, 10, -3 },
{ -4821, 10, -4 },
{ 3098, 10, -4 },
{ -11226, 10, -4 },
{ 22612, 10, -4 },
{ -724, 10, -3 },
{ 39342, 10, -4 },
{ -27253, 10, -4 },
{ 43825, 10, -4 },
{ -43281, 10, -4 },
{ 41237, 10, -4 },
{ -5319, 10, -3 },
{ -3949, 10, -3 },
{ 48308, 10, -4 },
{ 35059, 10, -4 },
{ 1318, 10, -3 },
{ 28597, 10, -4 },
{ 33935, 10, -4 },
{ 33315, 10, -4 },
{ 2933, 10, -3 },
{ 26578, 10, -4 },
{ 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 },
{ 38415, 10, -4 },
{ 40478, 10, -4 },
{ 41615, 10, -4 },
{ 47815, 10, -4 },
{ 41615, 10, -4 },
{ 6789, 10, -4 },
{ 452, 10, -3 },
{ 12989, 10, -4 },
{ -7128, 10, -4 },
{ 5536, 10, -4 },
{ 24216, 10, -4 },
{ 16623, 10, -4 },
{ 21007, 10, -4 },
{ -10995, 10, -4 },
{ -23486, 10, -4 },
{ 47381, 10, -4 },
{ 49444, 10, -4 },
{ -39513, 10, -4 },
{ -37137, 10, -4 },
{ 35248, 10, -4 },
{ -54023, 10, -4 },
{ -59334, 10, -4 },
{ -52357, 10, -4 },
{ -33753, 10, -4 },
{ -37139, 10, -4 },
{ -45227, 10, -4 },
{ 54296, 10, -4 },
{ 46703, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
17,
27,
27,
28,
29,
30,
31
},
aid2 {
24,
25,
23,
28,
29,
30,
31,
33,
33
}
}
}
}
}
},
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 { 908, 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 6
},
{
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 2
},
{
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 12
},
{
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
00000000160000010000001E10100040000D3CE1B80673CE83C004018802255258008208002522
000888810E6CC88E2636C4B59B8F3968EEF613D8E9A7BCC8208E00400040000800000080008000
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 "allyl
N-[[(2R,3R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-methyl-ethyl]-8-(isopr
opylcarbamoylamino)-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl
]-N-methyl-carbamate"
},
{
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 "N-[[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan
-2-yl]-3-methyl-6-oxo-8-[[oxo-(propan-2-ylamino)methyl]amino]-3,4-dihydro-2H-1
,5-benzoxazocin-2-yl]methyl]-N-methylcarbamic acid prop-2-enyl ester"
},
{
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 "prop-2-enyl
N-[[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl
)silyl]oxypropan-2-yl]-3-methyl-6-oxo-8-(propan-2-ylcarbamoylamino)-3,4-dihydr
o-2H-1,5-benzoxazocin-2-yl]methyl]-N-methylcarbamate"
},
{
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 "prop-2-enyl
N-[[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-methyl-6-o
xo-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-
N-methylcarbamate"
},
{
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 "prop-2-enyl
N-[[(2R,3R)-5-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-3-methyl-6-o
xidanylidene-8-(propan-2-ylcarbamoylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-y
l]methyl]-N-methyl-carbamate"
},
{
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 "N-[[(2R,3R)-5-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-met
hyl-ethyl]-8-(isopropylcarbamoylamino)-6-keto-3-methyl-3,4-dihydro-2H-1,5-benz
oxazocin-2-yl]methyl]-N-methyl-carbamic acid allyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C30H50N4O6Si/c1-12-15-38-29(37)33(9)18-26-21(4)17
-34(22(5)19-39-41(10,11)30(6,7)8)27(35)24-16-23(13-14-25(24)40-26)32-28(36)31-
20(2)3/h12-14,16,20-22,26H,1,15,17-19H2,2-11H3,(H2,31,32,36)/t21-,22-,26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LXUSTKNTXJEDIO-DRLORSAXSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "590.34996186"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H50N4O6Si"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "590.8"
},
{
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)OC1CN(C)C(=O)OCC=C)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]1CN(C)C(=
O)OCC=C)[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 { 109, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "590.34996186"
}
},
count {
heavy-atom 41,
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
}
}
}