PC-Compounds ::= {
{
id {
id cid 68281269
},
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
},
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,
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,
22,
22,
23,
23,
23,
24,
24,
25,
27,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32
},
aid2 {
11,
17,
16,
19,
55,
26,
58,
26,
12,
14,
16,
13,
23,
26,
21,
27,
54,
31,
32,
11,
12,
15,
33,
13,
34,
35,
36,
37,
38,
19,
20,
39,
40,
41,
42,
18,
18,
21,
22,
43,
44,
45,
46,
47,
24,
25,
48,
49,
50,
51,
25,
52,
53,
28,
56,
57,
29,
30,
31,
59,
32,
60,
61,
62
},
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 12,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 13,
bottom 10,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 20,
bottom 19,
below 39,
parity counterclockwise,
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
},
conformers {
{
x {
{ 55208, 10, -4 },
{ 22904, 10, -4 },
{ 25176, 10, -4 },
{ 89035, 10, -4 },
{ 89035, 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 },
{ 47488, 10, -4 },
{ 2837, 10, -3 },
{ 69035, 10, -4 },
{ 39273, 10, -4 },
{ 2965, 10, -3 },
{ 84035, 10, -4 },
{ 5819, 10, -3 },
{ 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 },
{ 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 },
{ 2267, 10, -3 },
{ 74404, 10, -4 },
{ 65935, 10, -4 },
{ 63665, 10, -4 },
{ 40106, 10, -4 },
{ 24716, 10, -4 },
{ 61645, 10, -4 },
{ 26781, 10, -4 },
{ 51993, 10, -4 },
{ 56918, 10, -4 },
{ 95235, 10, -4 },
{ 74455, 10, -4 },
{ 64018, 10, -4 },
{ 89492, 10, -4 },
{ 79055, 10, -4 }
},
y {
{ -159, 10, -3 },
{ 7649, 10, -4 },
{ 40689, 10, -4 },
{ 2497, 10, -3 },
{ 7649, 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 },
{ -15722, 10, -4 },
{ -7803, 10, -4 },
{ 2497, 10, -3 },
{ -22126, 10, -4 },
{ -1814, 10, -3 },
{ 16309, 10, -4 },
{ -2934, 10, -3 },
{ -3306, 10, -3 },
{ -26881, 10, -4 },
{ -42958, 10, -4 },
{ -306, 10, -2 },
{ -46678, 10, -4 },
{ 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 },
{ -5364, 10, -4 },
{ 2807, 10, -3 },
{ 30339, 10, -4 },
{ 2187, 10, -3 },
{ -2827, 10, -3 },
{ -21895, 10, -4 },
{ -1561, 10, -3 },
{ 46678, 10, -4 },
{ -29141, 10, -4 },
{ -35408, 10, -4 },
{ 2497, 10, -3 },
{ -20744, 10, -4 },
{ -46789, 10, -4 },
{ -2677, 10, -3 },
{ -52815, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
14,
17,
17,
18,
21,
22,
24,
28,
28,
29,
30
},
aid2 {
31,
32,
15,
13,
20,
18,
21,
22,
24,
25,
25,
29,
30,
31,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 63, 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 3
},
{
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 '00000371E07BB8000000000000000000000000000000000000003C40
0000000016000001C000001E00100800000D3CE19A063ECE93C81600A80235775C008288203522
2008D8A13D6CD80E3676C4B59B877968E6F611D8E9879CC8208E00000040000810000000008000
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 "[(2R,3R)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-
10-(4-pyridylmethylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methyl-c
arbamic acid"
},
{
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 "[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(
pyridin-4-ylmethylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylcar
bamic acid"
},
{
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 "[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl
]-3-methyl-6-oxo-10-(pyridin-4-ylmethylamino)-3,4-dihydro-2H-1,5-benzox
azocin-2-yl]methyl-methylcarbamic acid"
},
{
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 "[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-10-(
pyridin-4-ylmethylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methylcar
bamic acid"
},
{
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 "methyl-[[(2R,3R)-3-methyl-6-oxidanylidene-5-[(2S)-1-oxidan
ylpropan-2-yl]-10-(pyridin-4-ylmethylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-
yl]methyl]carbamic acid"
},
{
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 "[(2R,3R)-5-[(1S)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl
-10-(4-pyridylmethylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methyl-
carbamic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H30N4O5/c1-15-12-27(16(2)14-28)22(29)18-5-4-6-
19(25-11-17-7-9-24-10-8-17)21(18)32-20(15)13-26(3)23(30)31/h4-10,15-16,20,25,2
8H,11-14H2,1-3H3,(H,30,31)/t15-,16+,20+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LCVIVICSYDUYNY-GUXCAODWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 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 "442.22162007"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H30N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "442.5"
},
{
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)NCC3=CC=NC=C3)OC1CN(C)C(=O)O)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)NCC3=CC=NC=C3)O[C@H]1CN(C)C(
=O)O)[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 { 115, 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 "442.22162007"
}
},
count {
heavy-atom 32,
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
}
}
}