PC-Compounds ::= {
{
id {
id cid 56589220
},
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,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89
},
element {
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
15,
15,
15,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
25,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39
},
aid2 {
10,
13,
17,
37,
16,
17,
26,
11,
16,
20,
26,
27,
71,
9,
10,
11,
17,
12,
40,
41,
19,
42,
14,
16,
18,
43,
14,
15,
44,
45,
21,
22,
23,
26,
46,
47,
48,
49,
50,
24,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
30,
62,
63,
27,
28,
29,
64,
69,
70,
31,
65,
66,
32,
67,
68,
34,
35,
33,
72,
73,
33,
74,
75,
76,
77,
36,
78,
79,
38,
80,
39,
81,
82,
83,
84,
85,
39,
86,
87,
88,
89
},
order {
single,
single,
single,
single,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 11,
bottom 10,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 8,
bottom 19,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 16,
bottom 18,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 15,
bottom 14,
below 44,
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,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89
},
conformers {
{
x {
{ 115942, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 101362, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106882, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 115942, 10, -4 },
{ 106882, 10, -4 },
{ 124583, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 113221, 10, -4 },
{ 89282, 10, -4 },
{ 133224, 10, -4 },
{ 129617, 10, -4 },
{ 11955, 10, -3 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 112977, 10, -4 },
{ 80622, 10, -4 },
{ 123312, 10, -4 },
{ 10681, 10, -3 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 108426, 10, -4 },
{ 117152, 10, -4 },
{ 118016, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 136345, 10, -4 },
{ 138582, 10, -4 },
{ 130104, 10, -4 },
{ 124259, 10, -4 },
{ 132737, 10, -4 },
{ 134974, 10, -4 },
{ 124907, 10, -4 },
{ 116429, 10, -4 },
{ 114193, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 3732, 10, -3 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 54641, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 66592, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 83082, 10, -4 },
{ 89282, 10, -4 },
{ 95482, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 }
},
y {
{ -17708, 10, -4 },
{ -325, 10, -2 },
{ -25, 10, -2 },
{ -36897, 10, -4 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ -225, 10, -2 },
{ -22847, 10, -4 },
{ -75, 10, -2 },
{ -175, 10, -2 },
{ -7292, 10, -4 },
{ -2153, 10, -4 },
{ -2258, 10, -4 },
{ -75, 10, -2 },
{ -275, 10, -2 },
{ -225, 10, -2 },
{ -3058, 10, -3 },
{ 75, 10, -2 },
{ 2775, 10, -4 },
{ -10899, 10, -4 },
{ 6382, 10, -4 },
{ 125, 10, -2 },
{ -225, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -375, 10, -2 },
{ -325, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 375, 10, -2 },
{ -425, 10, -2 },
{ 375, 10, -2 },
{ 425, 10, -2 },
{ -2725, 10, -3 },
{ -2725, 10, -3 },
{ -23982, 10, -4 },
{ -237, 10, -2 },
{ -11528, 10, -4 },
{ 4046, 10, -4 },
{ -2725, 10, -3 },
{ -2725, 10, -3 },
{ -34511, 10, -4 },
{ -35375, 10, -4 },
{ -2665, 10, -3 },
{ 6423, 10, -4 },
{ 13326, 10, -4 },
{ -2583, 10, -4 },
{ 5896, 10, -4 },
{ 8132, 10, -4 },
{ -1402, 10, -3 },
{ -16257, 10, -4 },
{ -7779, 10, -4 },
{ 9503, 10, -4 },
{ 1174, 10, -3 },
{ 3262, 10, -4 },
{ 13577, 10, -4 },
{ 6674, 10, -4 },
{ -163, 10, -2 },
{ -1275, 10, -3 },
{ -1275, 10, -3 },
{ -38326, 10, -4 },
{ -31423, 10, -4 },
{ -1275, 10, -3 },
{ -1275, 10, -3 },
{ -287, 10, -2 },
{ -16674, 10, -4 },
{ -23577, 10, -4 },
{ -4225, 10, -3 },
{ -4225, 10, -3 },
{ -31423, 10, -4 },
{ -38326, 10, -4 },
{ 21674, 10, -4 },
{ 28577, 10, -4 },
{ 244, 10, -2 },
{ 36423, 10, -4 },
{ 43326, 10, -4 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 43326, 10, -4 },
{ 36423, 10, -4 },
{ 4725, 10, -3 },
{ 4725, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
8,
10,
12,
13
},
aid2 {
17,
19,
18,
44
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 974, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07F38000000000000000000000000000000000000003C40
81000000000000800000001E00100000000F1CE18006020803C00400880225D258000000002002
0000088108000800041E00A10006100007F6008820039DDF82CF00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylmeth
ylamino)-2-oxo-ethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4
a-carboxylate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,4aR,5R,7R)-7-tert-butyl-1-[2-(1-cyclohexenyl)ethyl]-3-
[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano
[4,3-b]pyridine-4a-carboxylic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(3R,4aR,5R,7R)-7-tert-butyl-1-[2-(c
yclohexen-1-yl)ethyl]-3-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-2-oxo-
3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylmeth
ylamino)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a
-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3-[2-(cyclohexylmeth
ylamino)-2-oxidanylidene-ethyl]-5-methyl-2-oxidanylidene-3,4,5,7-tetrahydropyr
ano[4,3-b]pyridine-4a-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-3
-[2-(cyclohexylmethylamino)-2-keto-ethyl]-2-keto-5-methyl-3,4,5,7-tetrahydropy
rano[4,3-b]pyridine-4a-carboxylic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C32H50N2O5/c1-22-32(30(37)38-5)20-25(18-28(35)33-
21-24-14-10-7-11-15-24)29(36)34(17-16-23-12-8-6-9-13-23)26(32)19-27(39-22)31(2
,3)4/h12,19,22,24-25,27H,6-11,13-18,20-21H2,1-5H3,(H,33,35)/t22-,25+,27-,32+/m
1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NEMRBOIOJRUIAF-PICMWPILSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 52, 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 "542.37197270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C32H50N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "542.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C2(CC(C(=O)N(C2=CC(O1)C(C)(C)C)CCC3=CCCCC3)CC(=O)NCC4CC
CCC4)C(=O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H]1[C@]2(C[C@@H](C(=O)N(C2=C[C@@H](O1)C(C)(C)C)CCC3=C
CCCC3)CC(=O)NCC4CCCCC4)C(=O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 849, 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 "542.37197270"
}
},
count {
heavy-atom 39,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}