PC-Compounds ::= {
{
id {
id cid 60168953
},
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
},
element {
cl,
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,
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,
2,
2,
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,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
38
},
aid2 {
31,
11,
17,
16,
19,
63,
30,
12,
14,
16,
13,
21,
23,
22,
30,
62,
37,
38,
11,
12,
15,
39,
13,
40,
41,
42,
43,
44,
19,
20,
45,
46,
47,
48,
18,
18,
22,
24,
49,
50,
51,
52,
53,
25,
54,
55,
26,
56,
57,
58,
27,
59,
28,
29,
27,
60,
61,
31,
64,
32,
65,
34,
33,
33,
66,
67,
35,
36,
37,
68,
38,
69,
70,
71
},
order {
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 15,
bottom 12,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 10,
bottom 13,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 19,
bottom 20,
below 45,
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
},
conformers {
{
x {
{ 114035, 10, -4 },
{ 55208, 10, -4 },
{ 22904, 10, -4 },
{ 25176, 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 },
{ 47488, 10, -4 },
{ 69035, 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 },
{ 78175, 10, -4 },
{ 84618, 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 },
{ 85935, 10, -4 },
{ 102135, 10, -4 },
{ 64018, 10, -4 },
{ 74455, 10, -4 },
{ 79055, 10, -4 },
{ 89492, 10, -4 }
},
y {
{ 3363, 10, -3 },
{ -159, 10, -3 },
{ 7649, 10, -4 },
{ 40689, 10, -4 },
{ -35519, 10, -4 },
{ 16888, 10, -4 },
{ 16309, 10, -4 },
{ -19441, 10, -4 },
{ -40499, 10, -4 },
{ 16888, 10, -4 },
{ 7649, 10, -4 },
{ 20715, 10, -4 },
{ 7649, 10, -4 },
{ 23959, 10, -4 },
{ 23959, 10, -4 },
{ 7649, 10, -4 },
{ -5416, 10, -4 },
{ -159, 10, -3 },
{ 33618, 10, -4 },
{ 21371, 10, -4 },
{ 16309, 10, -4 },
{ -15722, 10, -4 },
{ 2497, 10, -3 },
{ -7803, 10, -4 },
{ 2497, 10, -3 },
{ -22126, 10, -4 },
{ -1814, 10, -3 },
{ 2497, 10, -3 },
{ 3363, 10, -3 },
{ -2934, 10, -3 },
{ 3363, 10, -3 },
{ 4229, 10, -3 },
{ 4229, 10, -3 },
{ -3306, 10, -3 },
{ -42958, 10, -4 },
{ -26881, 10, -4 },
{ -46678, 10, -4 },
{ -306, 10, -2 },
{ 22969, 10, -4 },
{ 2494, 10, -4 },
{ 25634, 10, -4 },
{ 25634, 10, -4 },
{ 1543, 10, -4 },
{ 5529, 10, -4 },
{ 1797, 10, -3 },
{ 19575, 10, -4 },
{ 28343, 10, -4 },
{ 28343, 10, -4 },
{ 30998, 10, -4 },
{ 38697, 10, -4 },
{ 2736, 10, -3 },
{ 19766, 10, -4 },
{ 15382, 10, -4 },
{ 10204, 10, -4 },
{ 14189, 10, -4 },
{ 2807, 10, -3 },
{ 30339, 10, -4 },
{ 2187, 10, -3 },
{ -5364, 10, -4 },
{ -2827, 10, -3 },
{ -21895, 10, -4 },
{ -1561, 10, -3 },
{ 46678, 10, -4 },
{ 196, 10, -2 },
{ 3363, 10, -3 },
{ 4766, 10, -3 },
{ 4766, 10, -3 },
{ -46789, 10, -4 },
{ -20744, 10, -4 },
{ -52815, 10, -4 },
{ -2677, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
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,
22,
24,
25,
25,
26,
28,
29,
31,
32,
34,
34,
35,
36
},
aid2 {
37,
38,
15,
13,
20,
18,
22,
24,
26,
27,
28,
29,
27,
31,
32,
33,
33,
35,
36,
37,
38
}
}
}
}
}
},
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 { 782, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 8
},
{
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 '00000371F07BB8000400000000000000000000000000000000003C60
8000000016000001D000001E02100800000D3EE19A263EC693C81600A802357754008288203527
2008D8213D6ED80E3676C5B79B877968E6F611D8E9879CC8208E0000006000081000000000C000
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,3S)-2-[[(3-chlorophenyl)methyl-methyl-amino]methyl]
-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazo
cin-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,3S)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-
5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-1
0-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,3S)-2-[[(3-chlorophenyl)methyl
-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-d
ihydro-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,3S)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-
5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-1
0-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,3S)-2-[[(3-chlorophenyl)methyl-methyl-amino]methyl]
-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-be
nzoxazocin-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,3S)-2-[[(3-chlorobenzyl)-methyl-amino]methyl]-5-[(1
R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-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/C29H33ClN4O4/c1-19-15-34(20(2)18-35)29(37)24-8-5-
9-25(32-28(36)22-10-12-31-13-11-22)27(24)38-26(19)17-33(3)16-21-6-4-7-23(30)14
-21/h4-14,19-20,26,35H,15-18H2,1-3H3,(H,32,36)/t19-,20+,26+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LAIWUFPMTOEBCI-OUDXUNEISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 37, 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 "536.2190332"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H33ClN4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "537.0"
},
{
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)Cl)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)Cl)[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 { 95, 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 "536.2190332"
}
},
count {
heavy-atom 38,
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
}
}
}