PC-Compounds ::= {
{
id {
id cid 44495386
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
34,
34,
35,
35,
36,
36,
37,
37,
38,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44
},
aid2 {
11,
17,
16,
19,
69,
33,
37,
30,
12,
14,
16,
13,
21,
22,
23,
30,
68,
38,
39,
11,
12,
15,
45,
13,
46,
47,
48,
49,
50,
19,
20,
51,
52,
53,
54,
18,
18,
23,
24,
55,
56,
57,
58,
59,
25,
60,
61,
62,
63,
64,
26,
27,
65,
28,
29,
27,
66,
67,
31,
70,
32,
71,
34,
33,
72,
33,
73,
35,
36,
38,
74,
39,
75,
40,
41,
76,
77,
42,
78,
43,
79,
44,
80,
44,
81,
82
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 15,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 13,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 19,
bottom 20,
below 51,
parity clockwise,
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
},
conformers {
{
x {
{ 55208, 10, -4 },
{ 22904, 10, -4 },
{ 25176, 10, -4 },
{ 104035, 10, -4 },
{ 50327, 10, -4 },
{ 3673, 10, -3 },
{ 74035, 10, -4 },
{ 5677, 10, -3 },
{ 86037, 10, -4 },
{ 55208, 10, -4 },
{ 59035, 10, -4 },
{ 45969, 10, -4 },
{ 69035, 10, -4 },
{ 29659, 10, -4 },
{ 62279, 10, -4 },
{ 32904, 10, -4 },
{ 45969, 10, -4 },
{ 3673, 10, -3 },
{ 32247, 10, -4 },
{ 2, 10, 0 },
{ 84035, 10, -4 },
{ 69035, 10, -4 },
{ 47488, 10, -4 },
{ 2837, 10, -3 },
{ 89035, 10, -4 },
{ 39273, 10, -4 },
{ 2965, 10, -3 },
{ 99035, 10, -4 },
{ 84035, 10, -4 },
{ 5819, 10, -3 },
{ 104035, 10, -4 },
{ 89035, 10, -4 },
{ 99035, 10, -4 },
{ 67472, 10, -4 },
{ 68892, 10, -4 },
{ 75335, 10, -4 },
{ 114035, 10, -4 },
{ 78175, 10, -4 },
{ 84618, 10, -4 },
{ 119035, 10, -4 },
{ 119035, 10, -4 },
{ 129035, 10, -4 },
{ 129035, 10, -4 },
{ 134035, 10, -4 },
{ 53998, 10, -4 },
{ 62479, 10, -4 },
{ 49743, 10, -4 },
{ 42195, 10, -4 },
{ 67958, 10, -4 },
{ 74861, 10, -4 },
{ 28055, 10, -4 },
{ 66663, 10, -4 },
{ 66663, 10, -4 },
{ 57895, 10, -4 },
{ 37867, 10, -4 },
{ 35804, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 82958, 10, -4 },
{ 89861, 10, -4 },
{ 74404, 10, -4 },
{ 65935, 10, -4 },
{ 63665, 10, -4 },
{ 2267, 10, -3 },
{ 40106, 10, -4 },
{ 24716, 10, -4 },
{ 61645, 10, -4 },
{ 26781, 10, -4 },
{ 102135, 10, -4 },
{ 77835, 10, -4 },
{ 110235, 10, -4 },
{ 85935, 10, -4 },
{ 64018, 10, -4 },
{ 74455, 10, -4 },
{ 79055, 10, -4 },
{ 89492, 10, -4 },
{ 115935, 10, -4 },
{ 115935, 10, -4 },
{ 132135, 10, -4 },
{ 132135, 10, -4 },
{ 140235, 10, -4 }
},
y {
{ -8056, 10, -4 },
{ 1183, 10, -4 },
{ 34223, 10, -4 },
{ 44484, 10, -4 },
{ -41985, 10, -4 },
{ 10422, 10, -4 },
{ 9843, 10, -4 },
{ -25908, 10, -4 },
{ -46966, 10, -4 },
{ 10422, 10, -4 },
{ 1183, 10, -4 },
{ 14248, 10, -4 },
{ 1183, 10, -4 },
{ 17493, 10, -4 },
{ 17493, 10, -4 },
{ 1183, 10, -4 },
{ -11883, 10, -4 },
{ -8056, 10, -4 },
{ 27152, 10, -4 },
{ 14904, 10, -4 },
{ 9843, 10, -4 },
{ 18503, 10, -4 },
{ -22188, 10, -4 },
{ -14269, 10, -4 },
{ 18503, 10, -4 },
{ -28592, 10, -4 },
{ -24606, 10, -4 },
{ 18503, 10, -4 },
{ 27164, 10, -4 },
{ -35806, 10, -4 },
{ 27164, 10, -4 },
{ 35824, 10, -4 },
{ 35824, 10, -4 },
{ -39526, 10, -4 },
{ -49425, 10, -4 },
{ -33347, 10, -4 },
{ 44484, 10, -4 },
{ -53144, 10, -4 },
{ -37067, 10, -4 },
{ 53144, 10, -4 },
{ 35824, 10, -4 },
{ 53144, 10, -4 },
{ 35824, 10, -4 },
{ 44484, 10, -4 },
{ 16502, 10, -4 },
{ -3972, 10, -4 },
{ 19167, 10, -4 },
{ 19167, 10, -4 },
{ -4923, 10, -4 },
{ -938, 10, -4 },
{ 11504, 10, -4 },
{ 13109, 10, -4 },
{ 21877, 10, -4 },
{ 21877, 10, -4 },
{ 24532, 10, -4 },
{ 32231, 10, -4 },
{ 20893, 10, -4 },
{ 133, 10, -2 },
{ 8916, 10, -4 },
{ 3737, 10, -4 },
{ 7723, 10, -4 },
{ 21603, 10, -4 },
{ 23873, 10, -4 },
{ 15403, 10, -4 },
{ -1183, 10, -3 },
{ -34736, 10, -4 },
{ -28362, 10, -4 },
{ -22077, 10, -4 },
{ 40212, 10, -4 },
{ 13134, 10, -4 },
{ 27164, 10, -4 },
{ 27164, 10, -4 },
{ 41193, 10, -4 },
{ -53256, 10, -4 },
{ -2721, 10, -3 },
{ -59282, 10, -4 },
{ -33236, 10, -4 },
{ 58514, 10, -4 },
{ 30455, 10, -4 },
{ 58514, 10, -4 },
{ 30455, 10, -4 },
{ 44484, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
14,
17,
17,
18,
23,
24,
25,
25,
26,
28,
29,
31,
32,
34,
34,
35,
36,
37,
37,
40,
41,
42,
43
},
aid2 {
38,
39,
15,
13,
20,
18,
23,
24,
26,
27,
28,
29,
27,
31,
32,
33,
33,
35,
36,
38,
39,
40,
41,
42,
43,
44,
44
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 902, 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 7
},
{
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 10
},
{
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
C100000016000001D400001E00100800000D3CE19A063EC693C81600A802357754008288203522
2008D8213F6CD80E3676C4B59B877968E6F611D8E9879CD8228E20000040000810004000008000
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 "N-[(2S,3R)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-2-[[
methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxa
zocin-10-yl]pyridine-4-carboxamide"
},
{
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-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[meth
yl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazoci
n-10-yl]-4-pyridinecarboxamide"
},
{
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 "N-[(2S,3R)-5-[(2R)-1-hydroxypr
opan-2-yl]-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,
4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-carboxamide"
},
{
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 "N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[meth
yl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazoci
n-10-yl]pyridine-4-carboxamide"
},
{
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 "N-[(2S,3R)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]am
ino]methyl]-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-
benzoxazocin-10-yl]pyridine-4-carboxamide"
},
{
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-[(2S,3R)-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-meth
yl-2-[[methyl-(4-phenoxybenzyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-1
0-yl]isonicotinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C35H38N4O5/c1-24-20-39(25(2)23-40)35(42)30-10-7-1
1-31(37-34(41)27-16-18-36-19-17-27)33(30)44-32(24)22-38(3)21-26-12-14-29(15-13
-26)43-28-8-5-4-6-9-28/h4-19,24-25,32,40H,20-23H2,1-3H3,(H,37,41)/t24-,25-,32-
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ACSVFUACEODJDN-NCLPYWGKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "594.28422033"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C35H38N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "594.7"
},
{
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)CC4=CC=
C(C=C4)OC5=CC=CC=C5)C(C)CO"
},
{
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)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@H](C)CO"
},
{
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 { 104, 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 "594.28422033"
}
},
count {
heavy-atom 44,
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
}
}
}