PC-Compounds ::= {
{
id {
id cid 56589241
},
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,
90,
91
},
element {
o,
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
18,
18,
18,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
41,
41,
41,
42,
42,
42
},
aid2 {
13,
16,
20,
37,
19,
20,
28,
40,
41,
40,
14,
19,
23,
28,
30,
31,
35,
36,
40,
12,
13,
14,
20,
15,
43,
44,
22,
45,
17,
19,
21,
46,
17,
18,
47,
48,
24,
25,
26,
28,
49,
50,
51,
52,
53,
27,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
29,
65,
66,
32,
33,
35,
67,
68,
36,
69,
70,
34,
71,
72,
38,
73,
39,
74,
75,
76,
77,
78,
79,
80,
81,
82,
39,
83,
84,
85,
86,
42,
87,
88,
89,
90,
91
},
order {
single,
single,
single,
single,
double,
double,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 14,
bottom 13,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 11,
bottom 22,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 19,
bottom 21,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 18,
bottom 17,
below 47,
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,
90,
91
},
conformers {
{
x {
{ 133263, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 118683, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 124202, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 133263, 10, -4 },
{ 124202, 10, -4 },
{ 141904, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 130542, 10, -4 },
{ 106603, 10, -4 },
{ 150545, 10, -4 },
{ 146937, 10, -4 },
{ 13687, 10, -3 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 130297, 10, -4 },
{ 92573, 10, -4 },
{ 140632, 10, -4 },
{ 124131, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 125747, 10, -4 },
{ 134472, 10, -4 },
{ 135337, 10, -4 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 153665, 10, -4 },
{ 155902, 10, -4 },
{ 147424, 10, -4 },
{ 14158, 10, -3 },
{ 150058, 10, -4 },
{ 152295, 10, -4 },
{ 142228, 10, -4 },
{ 13375, 10, -3 },
{ 131513, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 83913, 10, -4 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 100403, 10, -4 },
{ 106603, 10, -4 },
{ 112803, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -15208, 10, -4 },
{ -3, 10, 0 },
{ -0, 10, 0 },
{ -34397, 10, -4 },
{ -5, 10, -1 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ -0, 10, 0 },
{ -2, 10, 0 },
{ -3, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -20347, 10, -4 },
{ -5, 10, -1 },
{ -15, 10, -1 },
{ -4792, 10, -4 },
{ 347, 10, -4 },
{ 241, 10, -4 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -2808, 10, -3 },
{ 1, 10, 0 },
{ 5275, 10, -4 },
{ -8399, 10, -4 },
{ 8882, 10, -4 },
{ 15, 10, -1 },
{ -15, 10, -1 },
{ 25, 10, -1 },
{ -3, 10, 0 },
{ -15, 10, -1 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 4, 10, 0 },
{ -35, 10, -1 },
{ -2, 10, 0 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ -35, 10, -1 },
{ -35, 10, -1 },
{ -3, 10, 0 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ -21482, 10, -4 },
{ -119, 10, -2 },
{ -9028, 10, -4 },
{ 6546, 10, -4 },
{ -2475, 10, -3 },
{ -2475, 10, -3 },
{ -32011, 10, -4 },
{ -32875, 10, -4 },
{ -2415, 10, -3 },
{ 8923, 10, -4 },
{ 15826, 10, -4 },
{ -83, 10, -4 },
{ 8396, 10, -4 },
{ 10632, 10, -4 },
{ -1152, 10, -3 },
{ -13757, 10, -4 },
{ -5279, 10, -4 },
{ 12003, 10, -4 },
{ 1424, 10, -3 },
{ 5762, 10, -4 },
{ 16077, 10, -4 },
{ 9174, 10, -4 },
{ -35826, 10, -4 },
{ -28923, 10, -4 },
{ -1025, 10, -3 },
{ -1025, 10, -3 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ 269, 10, -2 },
{ 38923, 10, -4 },
{ 45826, 10, -4 },
{ -3975, 10, -3 },
{ -3975, 10, -3 },
{ -14174, 10, -4 },
{ -21077, 10, -4 },
{ -4, 10, 0 },
{ -462, 10, -2 },
{ -4, 10, 0 },
{ 45826, 10, -4 },
{ 38923, 10, -4 },
{ 4975, 10, -3 },
{ 4975, 10, -3 },
{ -3975, 10, -3 },
{ -3975, 10, -3 },
{ -24631, 10, -4 },
{ -269, 10, -2 },
{ -35369, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
11,
13,
15,
16
},
aid2 {
20,
22,
21,
47
}
}
}
}
}
},
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 { 11, 10, 2 }
},
{
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 7
},
{
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 0
},
{
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 '00000371F07F38000000000000000000000000000000000000002C58
81000000000000800000001E00000000000F1CE18006020803000400880225D258000000002002
0000080108000800441E00A1001E100007E6008820039DDF82CF00000000000000000000000000
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-(4-ethoxycarbon
ylpiperazin-1-yl)-2-oxo-ethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]p
yridine-4a-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-(4-ethoxycarbonyl-1-piperazinyl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahy
dropyrano[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-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl]-5-meth
yl-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-(4-ethoxycarbon
ylpiperazin-1-yl)-2-oxoethyl]-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]py
ridine-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-(4-ethoxycarbon
ylpiperazin-1-yl)-2-oxidanylidene-ethyl]-5-methyl-2-oxidanylidene-3,4,5,7-tetr
ahydropyrano[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-3-[2-(4-carbethoxypiperazino)-
2-keto-ethyl]-1-[2-(cyclohexen-1-yl)ethyl]-2-keto-5-methyl-3,4,5,7-tetrahydrop
yrano[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/C32H49N3O7/c1-7-41-30(39)34-17-15-33(16-18-34)27(
36)19-24-21-32(29(38)40-6)22(2)42-26(31(3,4)5)20-25(32)35(28(24)37)14-13-23-11
-9-8-10-12-23/h11,20,22,24,26H,7-10,12-19,21H2,1-6H3/t22-,24+,26-,32+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WBZRDQPQWZWMGJ-IYYDVVKUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "587.35705091"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C32H49N3O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "587.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC(=O)N1CCN(CC1)C(=O)CC2CC3(C(OC(C=C3N(C2=O)CCC4=CCCCC4)
C(C)(C)C)C)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 "CCOC(=O)N1CCN(CC1)C(=O)C[C@H]2C[C@@]3([C@H](O[C@H](C=C3N(C
2=O)CCC4=CCCCC4)C(C)(C)C)C)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 { 106, 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 "587.35705091"
}
},
count {
heavy-atom 42,
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
}
}
}