PC-Compounds ::= {
{
id {
id cid 68281279
},
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
},
element {
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,
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,
21,
21,
22,
22,
22,
23,
23,
24,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31
},
aid2 {
10,
16,
15,
25,
57,
25,
11,
13,
15,
12,
22,
25,
20,
26,
54,
30,
31,
10,
11,
14,
32,
12,
33,
34,
35,
36,
37,
18,
19,
38,
39,
40,
41,
17,
17,
20,
21,
42,
43,
44,
45,
46,
47,
23,
24,
48,
49,
50,
51,
24,
52,
53,
27,
55,
56,
28,
29,
30,
58,
31,
59,
60,
61
},
order {
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 14,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 12,
bottom 9,
below 33,
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
},
conformers {
{
x {
{ 55208, 10, -4 },
{ 22904, 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 },
{ 35648, 10, -4 },
{ 66663, 10, -4 },
{ 66663, 10, -4 },
{ 57895, 10, -4 },
{ 38236, 10, -4 },
{ 33852, 10, -4 },
{ 26259, 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 },
{ 51993, 10, -4 },
{ 56918, 10, -4 },
{ 95235, 10, -4 },
{ 74455, 10, -4 },
{ 64018, 10, -4 },
{ 89492, 10, -4 },
{ 79055, 10, -4 }
},
y {
{ 494, 10, -3 },
{ 14179, 10, -4 },
{ 315, 10, -2 },
{ 14179, 10, -4 },
{ 23418, 10, -4 },
{ 22839, 10, -4 },
{ -12911, 10, -4 },
{ -33969, 10, -4 },
{ 23418, 10, -4 },
{ 14179, 10, -4 },
{ 27245, 10, -4 },
{ 14179, 10, -4 },
{ 30489, 10, -4 },
{ 30489, 10, -4 },
{ 14179, 10, -4 },
{ 1113, 10, -4 },
{ 494, 10, -3 },
{ 40148, 10, -4 },
{ 27901, 10, -4 },
{ -9192, 10, -4 },
{ -1273, 10, -4 },
{ 315, 10, -2 },
{ -15596, 10, -4 },
{ -1161, 10, -3 },
{ 22839, 10, -4 },
{ -2281, 10, -3 },
{ -2653, 10, -3 },
{ -20351, 10, -4 },
{ -36428, 10, -4 },
{ -24071, 10, -4 },
{ -40148, 10, -4 },
{ 29499, 10, -4 },
{ 9024, 10, -4 },
{ 32164, 10, -4 },
{ 32164, 10, -4 },
{ 8073, 10, -4 },
{ 12058, 10, -4 },
{ 32094, 10, -4 },
{ 26105, 10, -4 },
{ 34873, 10, -4 },
{ 34873, 10, -4 },
{ 38544, 10, -4 },
{ 46137, 10, -4 },
{ 41753, 10, -4 },
{ 3389, 10, -3 },
{ 26296, 10, -4 },
{ 21912, 10, -4 },
{ 1166, 10, -4 },
{ 346, 10, -2 },
{ 36869, 10, -4 },
{ 284, 10, -2 },
{ -2174, 10, -3 },
{ -15365, 10, -4 },
{ -908, 10, -3 },
{ -22611, 10, -4 },
{ -28878, 10, -4 },
{ 315, 10, -2 },
{ -14214, 10, -4 },
{ -40259, 10, -4 },
{ -2024, 10, -3 },
{ -46285, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
9,
10,
16,
16,
17,
20,
21,
23,
27,
27,
28,
29
},
aid2 {
30,
31,
14,
12,
17,
20,
21,
23,
24,
24,
28,
29,
30,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 61, 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 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 6
},
{
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
2008D8A13D6CD80E2676C4B59B873968E6F611D8E9879CC8208E00000040000810000000008000
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-isopropyl-3-methyl-6-oxo-10-(4-pyridylmethylami
no)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl-methyl-carbamic 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 "methyl-[[(2R,3R)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-
4-ylmethylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamic 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 "methyl-[[(2R,3R)-3-methyl-6-oxo-5-propan-2-y
l-10-(pyridin-4-ylmethylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]met
hyl]carbamic 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 "methyl-[[(2R,3R)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridin-
4-ylmethylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamic 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-propan-2-yl-10
-(pyridin-4-ylmethylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbami
c 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-isopropyl-6-keto-3-methyl-10-(4-pyridylmethylam
ino)-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/C23H30N4O4/c1-15(2)27-13-16(3)20(14-26(4)23(29)30
)31-21-18(22(27)28)6-5-7-19(21)25-12-17-8-10-24-11-9-17/h5-11,15-16,20,25H,12-
14H2,1-4H3,(H,29,30)/t16-,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 "RIOWICCZTIWAIA-UZLBHIALSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "426.22670545"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H30N4O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "426.5"
},
{
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)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)NCC3=CC=NC=C3)O[C@H]1CN(C)C(
=O)O)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 { 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 "426.22670545"
}
},
count {
heavy-atom 31,
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
}
}
}