PC-Compounds ::= {
{
id {
id cid 68281290
},
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 {
o,
o,
o,
o,
o,
n,
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,
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,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
32,
32,
33,
33,
35,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
42,
43,
43,
44
},
aid2 {
12,
18,
17,
20,
69,
34,
37,
31,
13,
15,
17,
14,
22,
23,
24,
31,
68,
35,
38,
36,
41,
12,
13,
16,
45,
14,
46,
47,
48,
49,
50,
20,
21,
51,
52,
53,
54,
19,
19,
24,
25,
55,
56,
57,
58,
59,
26,
60,
61,
62,
63,
64,
27,
28,
65,
29,
30,
28,
66,
67,
32,
70,
33,
71,
35,
34,
72,
34,
73,
36,
74,
39,
40,
41,
75,
42,
76,
43,
77,
78,
44,
79,
44,
80,
81
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 16,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 14,
bottom 11,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 6,
top 20,
bottom 21,
below 51,
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,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81
},
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 },
{ 75335, 10, -4 },
{ 78175, 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 },
{ 114035, 10, -4 },
{ 84618, 10, -4 },
{ 119035, 10, -4 },
{ 119035, 10, -4 },
{ 86037, 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 },
{ 89492, 10, -4 },
{ 115935, 10, -4 },
{ 115935, 10, -4 },
{ 91792, 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 },
{ -33347, 10, -4 },
{ -53144, 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 },
{ 44484, 10, -4 },
{ -37067, 10, -4 },
{ 53144, 10, -4 },
{ 35824, 10, -4 },
{ -46966, 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 },
{ -33236, 10, -4 },
{ 58514, 10, -4 },
{ 30455, 10, -4 },
{ -49272, 10, -4 },
{ 58514, 10, -4 },
{ 30455, 10, -4 },
{ 44484, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
12,
15,
18,
18,
19,
24,
25,
26,
26,
27,
29,
30,
32,
33,
35,
37,
37,
38,
39,
40,
42,
43
},
aid2 {
35,
38,
36,
41,
16,
14,
21,
19,
24,
25,
27,
28,
29,
30,
28,
32,
33,
34,
34,
36,
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 { 911, 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 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
C100000016000001D400001E00100800000D3CE19E063EC693C81600A803357754008288243732
2008D801BF7CC80E767EC4F5BB9779E8E6F611D8E9C79CD8228E20000040000810004000008000
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-[(2R,3R)-5-(2-hydroxy-1-methyl-ethyl)-3-methyl-2-[[methy
l-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin
-10-yl]pyrazine-2-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-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(
4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-
yl]-2-pyrazinecarboxamide"
},
{
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-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3
-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2<
I>H-1,5-benzoxazocin-10-yl]pyrazine-2-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-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(
4-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-
yl]pyrazine-2-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-[(2R,3R)-3-methyl-2-[[methyl-[(4-phenoxyphenyl)methyl]am
ino]methyl]-6-oxidanylidene-5-(1-oxidanylpropan-2-yl)-3,4-dihydro-2H-1,5-benzo
xazocin-10-yl]pyrazine-2-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-[(2R,3R)-5-(2-hydroxy-1-methyl-ethyl)-6-keto-3-methyl-2-
[[methyl-(4-phenoxybenzyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]
pyrazinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H37N5O5/c1-23-19-39(24(2)22-40)34(42)28-10-7-1
1-29(37-33(41)30-18-35-16-17-36-30)32(28)44-31(23)21-38(3)20-25-12-14-27(15-13
-25)43-26-8-5-4-6-9-26/h4-18,23-24,31,40H,19-22H2,1-3H3,(H,37,41)/t23-,24?,31+
/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GERLECOIYRNVRK-CSIVRFMESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "595.27946930"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H37N5O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "595.7"
},
{
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=NC=CN=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=NC=CN=C3)O[C@H]1CN(
C)CC4=CC=C(C=C4)OC5=CC=CC=C5)C(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 { 117, 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 "595.27946930"
}
},
count {
heavy-atom 44,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}