PC-Compounds ::= {
{
id {
id cid 57345713
},
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
},
element {
cl,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
37
},
aid2 {
30,
10,
16,
15,
29,
11,
14,
15,
12,
18,
21,
22,
29,
62,
36,
37,
10,
11,
13,
38,
12,
39,
40,
41,
42,
43,
44,
45,
46,
19,
20,
47,
17,
17,
22,
23,
24,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
25,
26,
59,
27,
28,
26,
60,
61,
30,
63,
31,
64,
33,
32,
32,
65,
66,
34,
35,
36,
67,
37,
68,
69,
70
},
order {
single,
single,
single,
double,
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,
single,
double,
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 9,
above 10,
top 13,
bottom 11,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 2,
top 9,
bottom 12,
below 39,
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
},
conformers {
{
x {
{ 114035, 10, -4 },
{ 55208, 10, -4 },
{ 22904, 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 },
{ 62279, 10, -4 },
{ 29659, 10, -4 },
{ 32904, 10, -4 },
{ 45969, 10, -4 },
{ 3673, 10, -3 },
{ 84035, 10, -4 },
{ 32247, 10, -4 },
{ 2, 10, 0 },
{ 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 },
{ 75335, 10, -4 },
{ 68892, 10, -4 },
{ 84618, 10, -4 },
{ 78175, 10, -4 },
{ 53998, 10, -4 },
{ 62479, 10, -4 },
{ 49743, 10, -4 },
{ 42195, 10, -4 },
{ 67958, 10, -4 },
{ 74861, 10, -4 },
{ 66663, 10, -4 },
{ 66663, 10, -4 },
{ 57895, 10, -4 },
{ 35648, 10, -4 },
{ 82958, 10, -4 },
{ 89861, 10, -4 },
{ 38236, 10, -4 },
{ 33852, 10, -4 },
{ 26259, 10, -4 },
{ 18395, 10, -4 },
{ 14011, 10, -4 },
{ 21605, 10, -4 },
{ 74404, 10, -4 },
{ 65935, 10, -4 },
{ 63665, 10, -4 },
{ 2267, 10, -3 },
{ 40106, 10, -4 },
{ 24716, 10, -4 },
{ 61645, 10, -4 },
{ 102135, 10, -4 },
{ 77835, 10, -4 },
{ 85935, 10, -4 },
{ 102135, 10, -4 },
{ 74455, 10, -4 },
{ 64018, 10, -4 },
{ 89492, 10, -4 },
{ 79055, 10, -4 }
},
y {
{ 35824, 10, -4 },
{ 604, 10, -4 },
{ 9843, 10, -4 },
{ -33325, 10, -4 },
{ 19082, 10, -4 },
{ 18503, 10, -4 },
{ -17247, 10, -4 },
{ -38305, 10, -4 },
{ 19082, 10, -4 },
{ 9843, 10, -4 },
{ 22909, 10, -4 },
{ 9843, 10, -4 },
{ 26153, 10, -4 },
{ 26153, 10, -4 },
{ 9843, 10, -4 },
{ -3223, 10, -4 },
{ 604, 10, -4 },
{ 18503, 10, -4 },
{ 35812, 10, -4 },
{ 23565, 10, -4 },
{ 27164, 10, -4 },
{ -13527, 10, -4 },
{ -5609, 10, -4 },
{ 27164, 10, -4 },
{ -19932, 10, -4 },
{ -15946, 10, -4 },
{ 27164, 10, -4 },
{ 35824, 10, -4 },
{ -27146, 10, -4 },
{ 35824, 10, -4 },
{ 44484, 10, -4 },
{ 44484, 10, -4 },
{ -30866, 10, -4 },
{ -24687, 10, -4 },
{ -40764, 10, -4 },
{ -28406, 10, -4 },
{ -44484, 10, -4 },
{ 25163, 10, -4 },
{ 4688, 10, -4 },
{ 27828, 10, -4 },
{ 27828, 10, -4 },
{ 3737, 10, -4 },
{ 7723, 10, -4 },
{ 21769, 10, -4 },
{ 30537, 10, -4 },
{ 30537, 10, -4 },
{ 27758, 10, -4 },
{ 12398, 10, -4 },
{ 16383, 10, -4 },
{ 34208, 10, -4 },
{ 41801, 10, -4 },
{ 37417, 10, -4 },
{ 29554, 10, -4 },
{ 2196, 10, -3 },
{ 17576, 10, -4 },
{ 30264, 10, -4 },
{ 32533, 10, -4 },
{ 24064, 10, -4 },
{ -317, 10, -3 },
{ -26076, 10, -4 },
{ -19701, 10, -4 },
{ -13416, 10, -4 },
{ 21794, 10, -4 },
{ 35824, 10, -4 },
{ 49854, 10, -4 },
{ 49854, 10, -4 },
{ -1855, 10, -3 },
{ -44595, 10, -4 },
{ -24576, 10, -4 },
{ -50621, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
16,
16,
17,
22,
23,
24,
24,
25,
27,
28,
30,
31,
33,
33,
34,
35
},
aid2 {
36,
37,
13,
12,
17,
22,
23,
25,
26,
27,
28,
26,
30,
31,
32,
32,
34,
35,
36,
37
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 761, 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 5
},
{
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 7
},
{
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 '00000371F07BB0000400000000000000000000000000000000003C60
8000000016000001D000001E02100000000D3EE19A263EC693C81400A802357754008288203527
2008D8213D6ED80E2676C5B79B873968E6F611D8E9879CC8208E0000006000081000000000C000
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-isopropyl-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]pyridine-4-c
arboxamide"
},
{
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]-
3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-10-yl]-4-pyridine
carboxamide"
},
{
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]-3-methyl-6-oxo-5-propan-2-yl-3,4-dihydro-2H-1,5-be
nzoxazocin-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]-
3-methyl-6-oxo-5-propan-2-yl-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-[(2S,3S)-2-[[(3-chlorophenyl)methyl-methyl-amino]methyl]
-3-methyl-6-oxidanylidene-5-propan-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,3S)-2-[[(3-chlorobenzyl)-methyl-amino]methyl]-5-iso
propyl-6-keto-3-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/C29H33ClN4O3/c1-19(2)34-16-20(3)26(18-33(4)17-21-
7-5-8-23(30)15-21)37-27-24(29(34)36)9-6-10-25(27)32-28(35)22-11-13-31-14-12-22
/h5-15,19-20,26H,16-18H2,1-4H3,(H,32,35)/t20-,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 "HXTRWLXFOSKYHT-RXFWQSSRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "520.2241186"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H33ClN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "521.0"
},
{
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)C"
},
{
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(C)C"
},
{
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 { 748, 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 "520.2241186"
}
},
count {
heavy-atom 37,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}