PC-Compounds ::= {
{
id {
id cid 56589237
},
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
},
element {
o,
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,
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,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
16,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
36,
36,
37,
37,
38,
39,
39,
39
},
aid2 {
11,
14,
18,
31,
17,
18,
26,
35,
37,
12,
17,
21,
26,
34,
69,
10,
11,
12,
18,
13,
40,
41,
19,
42,
15,
17,
20,
43,
15,
16,
44,
45,
22,
23,
24,
46,
47,
48,
26,
49,
50,
25,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
27,
62,
63,
28,
29,
30,
64,
65,
32,
66,
33,
67,
68,
70,
71,
72,
33,
75,
76,
73,
74,
35,
77,
78,
36,
38,
79,
38,
39,
80,
81,
82,
83
},
order {
single,
single,
single,
single,
double,
double,
double,
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,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 12,
bottom 11,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 9,
bottom 19,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 17,
bottom 20,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 16,
bottom 15,
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
},
conformers {
{
x {
{ 124394, 10, -4 },
{ 97734, 10, -4 },
{ 80413, 10, -4 },
{ 109814, 10, -4 },
{ 71753, 10, -4 },
{ 36636, 10, -4 },
{ 97734, 10, -4 },
{ 63092, 10, -4 },
{ 106394, 10, -4 },
{ 97734, 10, -4 },
{ 115333, 10, -4 },
{ 106394, 10, -4 },
{ 89073, 10, -4 },
{ 124394, 10, -4 },
{ 115333, 10, -4 },
{ 133035, 10, -4 },
{ 89073, 10, -4 },
{ 106394, 10, -4 },
{ 121673, 10, -4 },
{ 80413, 10, -4 },
{ 97734, 10, -4 },
{ 141676, 10, -4 },
{ 138068, 10, -4 },
{ 128001, 10, -4 },
{ 89073, 10, -4 },
{ 71753, 10, -4 },
{ 89073, 10, -4 },
{ 97734, 10, -4 },
{ 80413, 10, -4 },
{ 97734, 10, -4 },
{ 97734, 10, -4 },
{ 80413, 10, -4 },
{ 89073, 10, -4 },
{ 54432, 10, -4 },
{ 45772, 10, -4 },
{ 44727, 10, -4 },
{ 29945, 10, -4 },
{ 34945, 10, -4 },
{ 2, 10, 0 },
{ 93748, 10, -4 },
{ 101719, 10, -4 },
{ 121428, 10, -4 },
{ 83704, 10, -4 },
{ 131763, 10, -4 },
{ 115261, 10, -4 },
{ 116878, 10, -4 },
{ 125603, 10, -4 },
{ 126468, 10, -4 },
{ 76428, 10, -4 },
{ 84398, 10, -4 },
{ 103839, 10, -4 },
{ 99854, 10, -4 },
{ 144796, 10, -4 },
{ 147033, 10, -4 },
{ 138555, 10, -4 },
{ 132711, 10, -4 },
{ 141189, 10, -4 },
{ 143425, 10, -4 },
{ 133359, 10, -4 },
{ 124881, 10, -4 },
{ 122644, 10, -4 },
{ 82967, 10, -4 },
{ 86953, 10, -4 },
{ 99854, 10, -4 },
{ 103839, 10, -4 },
{ 75044, 10, -4 },
{ 103839, 10, -4 },
{ 99854, 10, -4 },
{ 63092, 10, -4 },
{ 91534, 10, -4 },
{ 97734, 10, -4 },
{ 103934, 10, -4 },
{ 93058, 10, -4 },
{ 85088, 10, -4 },
{ 78292, 10, -4 },
{ 74307, 10, -4 },
{ 58418, 10, -4 },
{ 50447, 10, -4 },
{ 49334, 10, -4 },
{ 32424, 10, -4 },
{ 20648, 10, -4 },
{ 13834, 10, -4 },
{ 19352, 10, -4 }
},
y {
{ -17708, 10, -4 },
{ -325, 10, -2 },
{ -25, 10, -2 },
{ -36897, 10, -4 },
{ -75, 10, -2 },
{ -18433, 10, -4 },
{ -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 },
{ -3058, 10, -3 },
{ -225, 10, -2 },
{ 75, 10, -2 },
{ 2775, 10, -4 },
{ -10899, 10, -4 },
{ 6382, 10, -4 },
{ 125, 10, -2 },
{ -175, 10, -2 },
{ 225, 10, -2 },
{ 275, 10, -2 },
{ 275, 10, -2 },
{ 375, 10, -2 },
{ -425, 10, -2 },
{ 375, 10, -2 },
{ 425, 10, -2 },
{ -175, 10, -2 },
{ -225, 10, -2 },
{ -32445, 10, -4 },
{ -25864, 10, -4 },
{ -34524, 10, -4 },
{ -24819, 10, -4 },
{ -2725, 10, -3 },
{ -2725, 10, -3 },
{ -23982, 10, -4 },
{ -144, 10, -2 },
{ -11528, 10, -4 },
{ 4046, 10, -4 },
{ -34511, 10, -4 },
{ -35375, 10, -4 },
{ -2665, 10, -3 },
{ -2725, 10, -3 },
{ -2725, 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 },
{ 21674, 10, -4 },
{ 28577, 10, -4 },
{ 244, 10, -2 },
{ 36423, 10, -4 },
{ 43326, 10, -4 },
{ -287, 10, -2 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 4725, 10, -3 },
{ 4725, 10, -3 },
{ 43326, 10, -4 },
{ 36423, 10, -4 },
{ -1275, 10, -3 },
{ -1275, 10, -3 },
{ -36594, 10, -4 },
{ -40188, 10, -4 },
{ -18653, 10, -4 },
{ -24171, 10, -4 },
{ -30985, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
9,
11,
13,
14,
35,
36,
37
},
aid2 {
35,
37,
18,
19,
20,
44,
36,
38,
38
}
}
}
}
}
},
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 { 998, 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 10
},
{
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 '00000371F07B38000000000000000000000000000001200000002C40
80000000000000818000001E00100000000F1CE19006320C83C004408802A5D258008208002422
000888818E0CC80E263E84B53B871928E7F61198A9879DDF82CF00000000000000000000000000
000000000000000000'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 "methyl
(3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-3-[2-[(5-me
thyl-2-furyl)methylamino]-2-oxo-ethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]py
ridine-4a-carboxylate"
},
{
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 "(3R,4aR,5R,7R)-7-tert-butyl-1-[2-(1-cyclohexenyl)ethyl]-5-
methyl-3-[2-[(5-methyl-2-furanyl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrah
ydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl 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 "methyl
(3R,4aR,5R,7R)-7-tert-butyl-1-[2-(c
yclohexen-1-yl)ethyl]-5-methyl-3-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoeth
yl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate"
},
{
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
(3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-3-[2-[(5-me
thylfuran-2-yl)methylamino]-2-oxoethyl]-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]p
yridine-4a-carboxylate"
},
{
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
(3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-5-methyl-3-[2-[(5-me
thylfuran-2-yl)methylamino]-2-oxidanylidene-ethyl]-2-oxidanylidene-3,4,5,7-tet
rahydropyrano[4,3-b]pyridine-4a-carboxylate"
},
{
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 "(3R,4aR,5R,7R)-7-tert-butyl-1-[2-(cyclohexen-1-yl)ethyl]-2
-keto-3-[2-keto-2-[(5-methyl-2-furyl)methylamino]ethyl]-5-methyl-3,4,5,7-tetra
hydropyrano[4,3-b]pyridine-4a-carboxylic acid methyl 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/C31H44N2O6/c1-20-12-13-24(38-20)19-32-27(34)16-23
-18-31(29(36)37-6)21(2)39-26(30(3,4)5)17-25(31)33(28(23)35)15-14-22-10-8-7-9-1
1-22/h10,12-13,17,21,23,26H,7-9,11,14-16,18-19H2,1-6H3,(H,32,34)/t21-,23+,26-,
31+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ACGWMPXUXULAFA-JZBRTRQXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 38, 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 "540.31993713"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C31H44N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "540.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C2(CC(C(=O)N(C2=CC(O1)C(C)(C)C)CCC3=CCCCC3)CC(=O)NCC4=C
C=C(O4)C)C(=O)OC"
},
{
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]1[C@]2(C[C@@H](C(=O)N(C2=C[C@@H](O1)C(C)(C)C)CCC3=C
CCCC3)CC(=O)NCC4=CC=C(O4)C)C(=O)OC"
},
{
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 { 981, 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 "540.31993713"
}
},
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
}
}
}