PC-Compounds ::= {
{
id {
id cid 60157301
},
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
},
element {
o,
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,
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,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
26,
26,
26,
27,
27,
27,
28,
28,
28,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38,
40,
40,
40,
41,
41,
41
},
aid2 {
14,
15,
25,
33,
24,
25,
30,
38,
29,
39,
40,
39,
17,
24,
28,
29,
31,
32,
34,
35,
39,
15,
16,
17,
25,
14,
19,
20,
42,
21,
43,
26,
44,
18,
45,
46,
21,
24,
27,
47,
22,
48,
49,
23,
50,
51,
52,
23,
53,
54,
55,
56,
57,
58,
59,
29,
60,
61,
30,
62,
63,
36,
34,
64,
65,
35,
66,
67,
68,
69,
70,
71,
72,
73,
74,
37,
75,
38,
76,
77,
41,
78,
79,
80,
81,
82
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
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,
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,
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
}
},
stereo {
tetrahedral {
center 12,
above 15,
top 16,
bottom 17,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 13,
bottom 21,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 12,
bottom 26,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 24,
bottom 27,
below 47,
parity clockwise,
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
},
conformers {
{
x {
{ 133263, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 118683, 10, -4 },
{ 88807, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 115263, 10, -4 },
{ 141904, 10, -4 },
{ 133263, 10, -4 },
{ 124202, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 151055, 10, -4 },
{ 142911, 10, -4 },
{ 124202, 10, -4 },
{ 157717, 10, -4 },
{ 152684, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 130542, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 96897, 10, -4 },
{ 87116, 10, -4 },
{ 82116, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 142252, 10, -4 },
{ 133214, 10, -4 },
{ 130297, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 92573, 10, -4 },
{ 147976, 10, -4 },
{ 156085, 10, -4 },
{ 142239, 10, -4 },
{ 136711, 10, -4 },
{ 124131, 10, -4 },
{ 161884, 10, -4 },
{ 162719, 10, -4 },
{ 158338, 10, -4 },
{ 150746, 10, -4 },
{ 125747, 10, -4 },
{ 134472, 10, -4 },
{ 135337, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 100403, 10, -4 },
{ 106603, 10, -4 },
{ 112803, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 101504, 10, -4 },
{ 84594, 10, -4 },
{ 7595, 10, -3 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -622, 10, -3 },
{ -21012, 10, -4 },
{ 8988, 10, -4 },
{ -25409, 10, -4 },
{ 1992, 10, -3 },
{ 3988, 10, -4 },
{ -21012, 10, -4 },
{ -36012, 10, -4 },
{ 8988, 10, -4 },
{ -11012, 10, -4 },
{ -21012, 10, -4 },
{ -6012, 10, -4 },
{ 9229, 10, -4 },
{ 4196, 10, -4 },
{ -11359, 10, -4 },
{ -11012, 10, -4 },
{ 3988, 10, -4 },
{ -6012, 10, -4 },
{ 5197, 10, -4 },
{ 19178, 10, -4 },
{ 9334, 10, -4 },
{ 12654, 10, -4 },
{ 21295, 10, -4 },
{ 3988, 10, -4 },
{ -16012, 10, -4 },
{ -19092, 10, -4 },
{ -11012, 10, -4 },
{ 18988, 10, -4 },
{ -6012, 10, -4 },
{ 23988, 10, -4 },
{ -6012, 10, -4 },
{ -21012, 10, -4 },
{ -31012, 10, -4 },
{ -11012, 10, -4 },
{ -26012, 10, -4 },
{ 33933, 10, -4 },
{ 36012, 10, -4 },
{ 27352, 10, -4 },
{ -26012, 10, -4 },
{ -26012, 10, -4 },
{ -21012, 10, -4 },
{ 3039, 10, -4 },
{ 12696, 10, -4 },
{ -12494, 10, -4 },
{ -15762, 10, -4 },
{ -15762, 10, -4 },
{ -2912, 10, -4 },
{ -184, 10, -4 },
{ 1572, 10, -4 },
{ 25342, 10, -4 },
{ 19155, 10, -4 },
{ 15534, 10, -4 },
{ 8063, 10, -4 },
{ 16318, 10, -4 },
{ 23839, 10, -4 },
{ 27184, 10, -4 },
{ -23023, 10, -4 },
{ -23887, 10, -4 },
{ -15162, 10, -4 },
{ -15762, 10, -4 },
{ -15762, 10, -4 },
{ 17911, 10, -4 },
{ 24814, 10, -4 },
{ -1263, 10, -4 },
{ -1263, 10, -4 },
{ -26838, 10, -4 },
{ -19936, 10, -4 },
{ -31012, 10, -4 },
{ -37212, 10, -4 },
{ -31012, 10, -4 },
{ -5186, 10, -4 },
{ -12089, 10, -4 },
{ -30762, 10, -4 },
{ -30762, 10, -4 },
{ 38082, 10, -4 },
{ 41676, 10, -4 },
{ 26704, 10, -4 },
{ -30762, 10, -4 },
{ -30762, 10, -4 },
{ -15643, 10, -4 },
{ -17912, 10, -4 },
{ -26382, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
12,
14,
15,
18,
30,
36,
37
},
aid2 {
30,
38,
25,
43,
26,
27,
36,
37,
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 { 103, 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 8
},
{
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 0
},
{
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 9
},
{
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 '00000371F07B3C000000000000000000000000000001A20000002C58
80000000000000818000001E00000000000F1CE19006320C830004408800ADD2D8008208002422
000888018E0CC80E663E84B53B9F1928E7E61198A9879DDF02CF00000000000000000000000000
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,7S)-7-cyclopentyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxo-ethy
l]-1-(2-furylmethyl)-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-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,7S)-7-cyclopentyl-3-[2-(4-ethoxycarbonyl-1-pipe
razinyl)-2-oxoethyl]-1-(2-furanylmethyl)-5-methyl-2-oxo-3,4,5,7-tetrahydropyra
no[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,7S)-7-cyclopentyl-3-[2-(4-ethox
ycarbonylpiperazin-1-yl)-2-oxoethyl]-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3,4,5
,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
(3R,4aR,5R,7S)-7-cyclopentyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxoethyl
]-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-
4a-carboxylate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
(3R,4aR,5R,7S)-7-cyclopentyl-3-[2-(4-ethoxycarbonylpiperazin-1-yl)-2-oxidanyl
idene-ethyl]-1-(furan-2-ylmethyl)-5-methyl-2-oxidanylidene-3,4,5,7-tetrahydrop
yrano[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,7S)-3-[2-(4-carbethoxypiperazino)-2-keto-ethyl]
-7-cyclopentyl-1-(2-furfuryl)-2-keto-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]p
yridine-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/C30H41N3O8/c1-4-39-29(37)32-13-11-31(12-14-32)26(
34)16-22-18-30(28(36)38-3)20(2)41-24(21-8-5-6-9-21)17-25(30)33(27(22)35)19-23-
10-7-15-40-23/h7,10,15,17,20-22,24H,4-6,8-9,11-14,16,18-19H2,1-3H3/t20-,22+,24
-,30+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LJPUFYNUJNNQIJ-JMBULEGUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 17, 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 "571.28936527"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H41N3O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "571.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)N1CCN(CC1)C(=O)CC2CC3(C(OC(C=C3N(C2=O)CC4=CC=CO4)C
5CCCC5)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 "CCOC(=O)N1CCN(CC1)C(=O)C[C@H]2C[C@@]3([C@H](O[C@H](C=C3N(C
2=O)CC4=CC=CO4)C5CCCC5)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 { 119, 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 "571.28936527"
}
},
count {
heavy-atom 41,
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
}
}
}