PC-Compounds ::= {
{
id {
id cid 68357515
},
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
},
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,
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,
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,
19,
20,
20,
20,
21,
22,
22,
23,
23,
23,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
36
},
aid2 {
11,
17,
16,
24,
27,
24,
31,
12,
14,
16,
13,
23,
24,
21,
31,
59,
35,
36,
11,
12,
15,
37,
13,
38,
39,
40,
41,
42,
19,
20,
43,
44,
45,
46,
18,
18,
21,
22,
47,
48,
49,
50,
51,
52,
25,
26,
53,
54,
55,
56,
26,
57,
58,
28,
29,
30,
60,
61,
62,
63,
64,
65,
66,
67,
68,
32,
33,
34,
35,
69,
36,
70,
71,
72
},
order {
single,
single,
double,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 13,
bottom 10,
below 38,
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,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72
},
conformers {
{
x {
{ 55208, 10, -4 },
{ 22904, 10, -4 },
{ 89035, 10, -4 },
{ 89035, 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 },
{ 47488, 10, -4 },
{ 2837, 10, -3 },
{ 69035, 10, -4 },
{ 84035, 10, -4 },
{ 39273, 10, -4 },
{ 2965, 10, -3 },
{ 99035, 10, -4 },
{ 109035, 10, -4 },
{ 99035, 10, -4 },
{ 99035, 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 },
{ 109035, 10, -4 },
{ 115235, 10, -4 },
{ 109035, 10, -4 },
{ 105235, 10, -4 },
{ 99035, 10, -4 },
{ 92835, 10, -4 },
{ 92835, 10, -4 },
{ 99035, 10, -4 },
{ 105235, 10, -4 },
{ 74455, 10, -4 },
{ 64018, 10, -4 },
{ 89492, 10, -4 },
{ 79055, 10, -4 }
},
y {
{ 4265, 10, -4 },
{ 13503, 10, -4 },
{ 30824, 10, -4 },
{ 13503, 10, -4 },
{ -29665, 10, -4 },
{ 22742, 10, -4 },
{ 22164, 10, -4 },
{ -13587, 10, -4 },
{ -34645, 10, -4 },
{ 22742, 10, -4 },
{ 13503, 10, -4 },
{ 26569, 10, -4 },
{ 13503, 10, -4 },
{ 29813, 10, -4 },
{ 29813, 10, -4 },
{ 13503, 10, -4 },
{ 438, 10, -4 },
{ 4265, 10, -4 },
{ 39472, 10, -4 },
{ 27225, 10, -4 },
{ -9867, 10, -4 },
{ -1948, 10, -4 },
{ 30824, 10, -4 },
{ 22164, 10, -4 },
{ -16272, 10, -4 },
{ -12286, 10, -4 },
{ 30824, 10, -4 },
{ 30824, 10, -4 },
{ 40824, 10, -4 },
{ 20824, 10, -4 },
{ -23486, 10, -4 },
{ -27205, 10, -4 },
{ -21026, 10, -4 },
{ -37104, 10, -4 },
{ -24746, 10, -4 },
{ -40824, 10, -4 },
{ 28823, 10, -4 },
{ 8348, 10, -4 },
{ 31488, 10, -4 },
{ 31488, 10, -4 },
{ 7398, 10, -4 },
{ 11383, 10, -4 },
{ 31418, 10, -4 },
{ 25429, 10, -4 },
{ 34197, 10, -4 },
{ 34197, 10, -4 },
{ 37868, 10, -4 },
{ 45461, 10, -4 },
{ 41077, 10, -4 },
{ 33214, 10, -4 },
{ 2562, 10, -3 },
{ 21236, 10, -4 },
{ 49, 10, -3 },
{ 33924, 10, -4 },
{ 36193, 10, -4 },
{ 27724, 10, -4 },
{ -22416, 10, -4 },
{ -16041, 10, -4 },
{ -9756, 10, -4 },
{ 24624, 10, -4 },
{ 30824, 10, -4 },
{ 37024, 10, -4 },
{ 40824, 10, -4 },
{ 47024, 10, -4 },
{ 40824, 10, -4 },
{ 20824, 10, -4 },
{ 14624, 10, -4 },
{ 20824, 10, -4 },
{ -14889, 10, -4 },
{ -40935, 10, -4 },
{ -20915, 10, -4 },
{ -46961, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
11,
17,
17,
18,
21,
22,
25,
32,
32,
33,
34
},
aid2 {
35,
36,
15,
13,
18,
21,
22,
25,
26,
26,
33,
34,
35,
36
}
}
}
}
}
},
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 { 777, 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 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 '00000371F07BB8000000000000000000000000000000000000003C40
0000000016000001C000001E00100000000D7CE19A063ECE93C81400A80235775C008288203522
2008D8213D6CD80E2676C4B59B8F3968E6F611D8E9879CC8208E00000040000810000000008000
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 "tert-butyl
N-[[(2R,3R)-5-isopropyl-3-methyl-6-oxo-10-(pyridine-4-carbonylamino)-3,4-dihy
dro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamate"
},
{
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-methyl-N-[[(2R,3R)-3-methyl-6-oxo-10-[[oxo(pyridin-4-yl)
methyl]amino]-5-propan-2-yl-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbam
ic acid tert-butyl ester"
},
{
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 "tert-butyl
N-methyl-N-[[(2R,3R)-3-methyl-6-oxo-5-propan-2-yl
-10-(pyridine-4-carbonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]met
hyl]carbamate"
},
{
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 "tert-butyl
N-methyl-N-[[(2R,3R)-3-methyl-6-oxo-5-propan-2-yl-10-(pyridine-4-carbonylamin
o)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate"
},
{
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 "tert-butyl
N-methyl-N-[[(2R,3R)-3-methyl-6-oxidanylidene-5-propan-2-yl-10-(pyridin-4-ylc
arbonylamino)-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]carbamate"
},
{
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)-10-isonicotinamido-5-isopropyl-6-keto-3-methyl
-3,4-dihydro-2H-1,5-benzoxazocin-2-yl]methyl]-N-methyl-carbamic acid
tert-butyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H36N4O5/c1-17(2)31-15-18(3)22(16-30(7)26(34)36
-27(4,5)6)35-23-20(25(31)33)9-8-10-21(23)29-24(32)19-11-13-28-14-12-19/h8-14,1
7-18,22H,15-16H2,1-7H3,(H,29,32)/t18-,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LDHWEOLOVLYLEC-GCJKJVERSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "496.26857026"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H36N4O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "496.6"
},
{
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)C(=O)OC
(C)(C)C)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)C(=O)OC(C)(C)C)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 { 101, 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 "496.26857026"
}
},
count {
heavy-atom 36,
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
}
}
}