PC-Compounds ::= {
{
id {
id cid 68281277
},
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,
32,
32,
33,
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,
30,
37,
31,
12,
14,
16,
13,
21,
22,
23,
31,
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,
30,
70,
32,
71,
33,
34,
33,
72,
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,
double,
single,
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 13,
bottom 10,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 19,
bottom 20,
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,
82
},
conformers {
{
x {
{ 55208, 10, -4 },
{ 22904, 10, -4 },
{ 25176, 10, -4 },
{ 84035, 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 },
{ 84035, 10, -4 },
{ 99035, 10, -4 },
{ 89035, 10, -4 },
{ 5819, 10, -3 },
{ 104035, 10, -4 },
{ 99035, 10, -4 },
{ 67472, 10, -4 },
{ 68892, 10, -4 },
{ 75335, 10, -4 },
{ 89035, 10, -4 },
{ 78175, 10, -4 },
{ 84618, 10, -4 },
{ 84035, 10, -4 },
{ 99035, 10, -4 },
{ 89035, 10, -4 },
{ 104035, 10, -4 },
{ 99035, 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 },
{ 77835, 10, -4 },
{ 102135, 10, -4 },
{ 110235, 10, -4 },
{ 102135, 10, -4 },
{ 64018, 10, -4 },
{ 74455, 10, -4 },
{ 79055, 10, -4 },
{ 89492, 10, -4 },
{ 77835, 10, -4 },
{ 102135, 10, -4 },
{ 85935, 10, -4 },
{ 110235, 10, -4 },
{ 102135, 10, -4 }
},
y {
{ -16716, 10, -4 },
{ -7477, 10, -4 },
{ 25563, 10, -4 },
{ 35824, 10, -4 },
{ -50645, 10, -4 },
{ 1761, 10, -4 },
{ 1183, 10, -4 },
{ -34568, 10, -4 },
{ -55626, 10, -4 },
{ 1761, 10, -4 },
{ -7477, 10, -4 },
{ 5588, 10, -4 },
{ -7477, 10, -4 },
{ 8832, 10, -4 },
{ 8832, 10, -4 },
{ -7477, 10, -4 },
{ -20543, 10, -4 },
{ -16716, 10, -4 },
{ 18492, 10, -4 },
{ 6244, 10, -4 },
{ 1183, 10, -4 },
{ 9843, 10, -4 },
{ -30848, 10, -4 },
{ -22929, 10, -4 },
{ 9843, 10, -4 },
{ -37253, 10, -4 },
{ -33266, 10, -4 },
{ 18503, 10, -4 },
{ 9843, 10, -4 },
{ 27164, 10, -4 },
{ -44466, 10, -4 },
{ 18503, 10, -4 },
{ 27164, 10, -4 },
{ -48186, 10, -4 },
{ -58085, 10, -4 },
{ -42007, 10, -4 },
{ 44484, 10, -4 },
{ -61805, 10, -4 },
{ -45727, 10, -4 },
{ 53144, 10, -4 },
{ 44484, 10, -4 },
{ 61805, 10, -4 },
{ 53144, 10, -4 },
{ 61805, 10, -4 },
{ 7842, 10, -4 },
{ -12632, 10, -4 },
{ 10507, 10, -4 },
{ 10507, 10, -4 },
{ -13583, 10, -4 },
{ -9598, 10, -4 },
{ 2844, 10, -4 },
{ 4448, 10, -4 },
{ 13216, 10, -4 },
{ 13216, 10, -4 },
{ 15872, 10, -4 },
{ 2357, 10, -3 },
{ 12233, 10, -4 },
{ 464, 10, -3 },
{ 256, 10, -4 },
{ -4923, 10, -4 },
{ -938, 10, -4 },
{ 12943, 10, -4 },
{ 15212, 10, -4 },
{ 6743, 10, -4 },
{ -2049, 10, -3 },
{ -43396, 10, -4 },
{ -37022, 10, -4 },
{ -30737, 10, -4 },
{ 31552, 10, -4 },
{ 18503, 10, -4 },
{ 4474, 10, -4 },
{ 18503, 10, -4 },
{ 32533, 10, -4 },
{ -61916, 10, -4 },
{ -3587, 10, -3 },
{ -67942, 10, -4 },
{ -41896, 10, -4 },
{ 53144, 10, -4 },
{ 39115, 10, -4 },
{ 67174, 10, -4 },
{ 53144, 10, -4 },
{ 67174, 10, -4 }
},
style {
annotation {
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,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
14,
17,
17,
18,
23,
24,
25,
25,
26,
28,
29,
30,
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,
30,
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 { 91, 10, 1 }
},
{
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
2008D8213F6CD80E3676C4B59B877968E6F611D8E987BCC8308E00000140000810000000028000
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-[(3-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin
-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-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(
3-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-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-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3
-methyl-2-[[methyl-[(3-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2<
I>H-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-[(2R,3R)-5-(1-hydroxypropan-2-yl)-3-methyl-2-[[methyl-[(
3-phenoxyphenyl)methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-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-[(2R,3R)-3-methyl-2-[[methyl-[(3-phenoxyphenyl)methyl]am
ino]methyl]-6-oxidanylidene-5-(1-oxidanylpropan-2-yl)-3,4-dihydro-2H-1,5-benzo
xazocin-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-[(2R,3R)-5-(2-hydroxy-1-methyl-ethyl)-6-keto-3-methyl-2-
[[methyl-(3-phenoxybenzyl)amino]methyl]-3,4-dihydro-2H-1,5-benzoxazocin-10-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)30-13-8-1
4-31(37-34(41)27-15-17-36-18-16-27)33(30)44-32(24)22-38(3)21-26-9-7-12-29(19-2
6)43-28-10-5-4-6-11-28/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 "MKLXHONBJSGCJP-JHCJLKTLSA-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(
=CC=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(=CC=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 { 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 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}