PC-Compounds ::= {
{
id {
id cid 68357513
},
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
},
element {
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
19,
19,
20,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
25,
27,
27,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
42,
42,
43,
43,
44,
45,
46,
46,
46
},
aid2 {
13,
19,
21,
30,
18,
26,
29,
26,
35,
41,
46,
14,
15,
18,
16,
25,
26,
23,
35,
68,
44,
45,
13,
14,
17,
47,
16,
48,
49,
50,
21,
22,
51,
52,
53,
54,
55,
56,
20,
20,
23,
24,
57,
58,
59,
60,
61,
27,
28,
62,
63,
64,
65,
28,
66,
67,
31,
32,
33,
34,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
37,
38,
36,
42,
43,
39,
80,
40,
81,
41,
82,
41,
83,
44,
84,
45,
85,
86,
87,
88,
89,
90
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 14,
bottom 17,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 16,
bottom 12,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 22,
bottom 21,
below 51,
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
},
conformers {
{
x {
{ 75728, 10, -4 },
{ 45696, 10, -4 },
{ 43423, 10, -4 },
{ 109554, 10, -4 },
{ 109554, 10, -4 },
{ 70847, 10, -4 },
{ 2, 10, 0 },
{ 5725, 10, -3 },
{ 94555, 10, -4 },
{ 7729, 10, -3 },
{ 106557, 10, -4 },
{ 75728, 10, -4 },
{ 79554, 10, -4 },
{ 66489, 10, -4 },
{ 50179, 10, -4 },
{ 89555, 10, -4 },
{ 82799, 10, -4 },
{ 53423, 10, -4 },
{ 66489, 10, -4 },
{ 5725, 10, -3 },
{ 52767, 10, -4 },
{ 4052, 10, -3 },
{ 68008, 10, -4 },
{ 48889, 10, -4 },
{ 89555, 10, -4 },
{ 104554, 10, -4 },
{ 59793, 10, -4 },
{ 50169, 10, -4 },
{ 119554, 10, -4 },
{ 48284, 10, -4 },
{ 129554, 10, -4 },
{ 119554, 10, -4 },
{ 119554, 10, -4 },
{ 41213, 10, -4 },
{ 7871, 10, -3 },
{ 87992, 10, -4 },
{ 31554, 10, -4 },
{ 43801, 10, -4 },
{ 24483, 10, -4 },
{ 3673, 10, -3 },
{ 27071, 10, -4 },
{ 95855, 10, -4 },
{ 89412, 10, -4 },
{ 105137, 10, -4 },
{ 98694, 10, -4 },
{ 22588, 10, -4 },
{ 74518, 10, -4 },
{ 82999, 10, -4 },
{ 70263, 10, -4 },
{ 62714, 10, -4 },
{ 48574, 10, -4 },
{ 88478, 10, -4 },
{ 9538, 10, -3 },
{ 87183, 10, -4 },
{ 87183, 10, -4 },
{ 78415, 10, -4 },
{ 58386, 10, -4 },
{ 56323, 10, -4 },
{ 38915, 10, -4 },
{ 34531, 10, -4 },
{ 42124, 10, -4 },
{ 43189, 10, -4 },
{ 94924, 10, -4 },
{ 86454, 10, -4 },
{ 84185, 10, -4 },
{ 60626, 10, -4 },
{ 45236, 10, -4 },
{ 82165, 10, -4 },
{ 53903, 10, -4 },
{ 5184, 10, -3 },
{ 129554, 10, -4 },
{ 135754, 10, -4 },
{ 129554, 10, -4 },
{ 125754, 10, -4 },
{ 119554, 10, -4 },
{ 113354, 10, -4 },
{ 113354, 10, -4 },
{ 119554, 10, -4 },
{ 125754, 10, -4 },
{ 29949, 10, -4 },
{ 4979, 10, -3 },
{ 18494, 10, -4 },
{ 38335, 10, -4 },
{ 94974, 10, -4 },
{ 84537, 10, -4 },
{ 110012, 10, -4 },
{ 99575, 10, -4 },
{ 28577, 10, -4 },
{ 24193, 10, -4 },
{ 166, 10, -2 }
},
y {
{ -22397, 10, -4 },
{ 19882, 10, -4 },
{ -13158, 10, -4 },
{ 4163, 10, -4 },
{ -13158, 10, -4 },
{ -56326, 10, -4 },
{ 57826, 10, -4 },
{ -3919, 10, -4 },
{ -4498, 10, -4 },
{ -40248, 10, -4 },
{ -61306, 10, -4 },
{ -3919, 10, -4 },
{ -13158, 10, -4 },
{ -92, 10, -4 },
{ 3152, 10, -4 },
{ -13158, 10, -4 },
{ 3152, 10, -4 },
{ -13158, 10, -4 },
{ -26224, 10, -4 },
{ -22397, 10, -4 },
{ 12811, 10, -4 },
{ 564, 10, -4 },
{ -36528, 10, -4 },
{ -2861, 10, -3 },
{ 4163, 10, -4 },
{ -4498, 10, -4 },
{ -42933, 10, -4 },
{ -38947, 10, -4 },
{ 4163, 10, -4 },
{ 29542, 10, -4 },
{ 4163, 10, -4 },
{ 14163, 10, -4 },
{ -5837, 10, -4 },
{ 36613, 10, -4 },
{ -50147, 10, -4 },
{ -53867, 10, -4 },
{ 34024, 10, -4 },
{ 46272, 10, -4 },
{ 41095, 10, -4 },
{ 53343, 10, -4 },
{ 50755, 10, -4 },
{ -47688, 10, -4 },
{ -63765, 10, -4 },
{ -51408, 10, -4 },
{ -67485, 10, -4 },
{ 67485, 10, -4 },
{ 2162, 10, -4 },
{ -18313, 10, -4 },
{ 4827, 10, -4 },
{ 4827, 10, -4 },
{ -2837, 10, -4 },
{ -19264, 10, -4 },
{ -15278, 10, -4 },
{ -1232, 10, -4 },
{ 7536, 10, -4 },
{ 7536, 10, -4 },
{ 10191, 10, -4 },
{ 1789, 10, -3 },
{ 6553, 10, -4 },
{ -1041, 10, -4 },
{ -5425, 10, -4 },
{ -26171, 10, -4 },
{ 7263, 10, -4 },
{ 9532, 10, -4 },
{ 1063, 10, -4 },
{ -49077, 10, -4 },
{ -42702, 10, -4 },
{ -36417, 10, -4 },
{ 26921, 10, -4 },
{ 3462, 10, -3 },
{ -2037, 10, -4 },
{ 4163, 10, -4 },
{ 10363, 10, -4 },
{ 14163, 10, -4 },
{ 20363, 10, -4 },
{ 14163, 10, -4 },
{ -5837, 10, -4 },
{ -12037, 10, -4 },
{ -5837, 10, -4 },
{ 28036, 10, -4 },
{ 47877, 10, -4 },
{ 39491, 10, -4 },
{ 59332, 10, -4 },
{ -4155, 10, -3 },
{ -67596, 10, -4 },
{ -47576, 10, -4 },
{ -73622, 10, -4 },
{ 6588, 10, -3 },
{ 73474, 10, -4 },
{ 6909, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
13,
15,
19,
19,
20,
23,
24,
27,
34,
34,
36,
36,
37,
38,
39,
40,
42,
43
},
aid2 {
44,
45,
17,
16,
22,
20,
23,
24,
27,
28,
28,
37,
38,
42,
43,
39,
40,
41,
41,
44,
45
}
}
}
}
}
},
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 { 992, 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 "2021.05.07"
},
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 1
},
{
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 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 "2021.05.07"
},
value binary '00000371F07FB8000000000000000000000000000000000000003C60
8000000016000001D000001E00100000000D7CE19A063ECE93C81400A80235775C008288203522
2008D8213F6CD80E2676C4B59B8F3968E6F611D8E9879CE82C8E20000040000810004000008000
102000000000000000'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 "tert-butyl
N-[[(2R,3R)-5-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-ethyl]-3-methyl-6-o
xo-10-(pyridine-4-carbonylamino)-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 "2021.05.07"
},
value sval "N-[[(2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-y
l]-3-methyl-6-oxo-10-[[oxo(pyridin-4-yl)methyl]amino]-3,4-dihydro-2H-1,5-benzo
xazocin-2-yl]methyl]-N-methylcarbamic acid tert-butyl 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 "tert-butyl
N-[[(2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]p
ropan-2-yl]-3-methyl-6-oxo-10-(pyridine-4-carbonylamino)-3,4-dihydro-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 "2021.05.07"
},
value sval "tert-butyl
N-[[(2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxo-1
0-(pyridine-4-carbonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-me
thylcarbamate"
},
{
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 "tert-butyl
N-[[(2R,3R)-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-3-methyl-6-oxida
nylidene-10-(pyridin-4-ylcarbonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]m
ethyl]-N-methyl-carbamate"
},
{
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 "N-[[(2R,3R)-10-isonicotinamido-6-keto-3-methyl-5-[(1S)-1-m
ethyl-2-p-anisyloxy-ethyl]-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-meth
yl-carbamic acid tert-butyl 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/C35H44N4O7/c1-23-19-39(24(2)21-44-22-25-11-13-27(
43-7)14-12-25)33(41)28-9-8-10-29(37-32(40)26-15-17-36-18-16-26)31(28)45-30(23)
20-38(6)34(42)46-35(3,4)5/h8-18,23-24,30H,19-22H2,1-7H3,(H,37,40)/t23-,24+,30+
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AOXFFBFNUZHTED-QEGDFHJFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 44, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "632.32099976"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H44N4O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "632.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)OC1CN(C)C(=O)OC
(C)(C)C)C(C)COCC4=CC=C(C=C4)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC=NC=C3)O[C@H]1CN(
C)C(=O)OC(C)(C)C)[C@@H](C)COCC4=CC=C(C=C4)OC"
},
{
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 { 12, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "632.32099976"
}
},
count {
heavy-atom 46,
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
}
}
}