PC-Compounds ::= {
{
id {
id cid 60160046
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
19,
19,
20,
20,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41
},
aid2 {
11,
12,
22,
28,
21,
22,
27,
32,
26,
14,
21,
25,
26,
30,
64,
12,
13,
14,
22,
11,
15,
16,
42,
18,
43,
23,
44,
17,
45,
46,
18,
19,
47,
48,
20,
49,
50,
21,
24,
51,
52,
20,
53,
54,
55,
56,
57,
58,
59,
26,
60,
61,
27,
62,
63,
29,
65,
66,
67,
31,
68,
33,
69,
70,
32,
71,
72,
34,
73,
74,
35,
75,
76,
36,
77,
78,
37,
38,
39,
79,
40,
80,
41,
81,
41,
82,
83
},
order {
single,
single,
single,
single,
double,
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 12,
top 13,
bottom 14,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 1,
top 10,
bottom 18,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 9,
bottom 23,
below 44,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 13,
top 21,
bottom 24,
below 51,
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,
83
},
conformers {
{
x {
{ 141923, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 127343, 10, -4 },
{ 97467, 10, -4 },
{ 89282, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 123923, 10, -4 },
{ 150564, 10, -4 },
{ 141923, 10, -4 },
{ 132862, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 159715, 10, -4 },
{ 151571, 10, -4 },
{ 106603, 10, -4 },
{ 132862, 10, -4 },
{ 166378, 10, -4 },
{ 161344, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 139202, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 105557, 10, -4 },
{ 71962, 10, -4 },
{ 95776, 10, -4 },
{ 90776, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 145351, 10, -4 },
{ 149293, 10, -4 },
{ 138958, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 156636, 10, -4 },
{ 164745, 10, -4 },
{ 150899, 10, -4 },
{ 145371, 10, -4 },
{ 106603, 10, -4 },
{ 132791, 10, -4 },
{ 170544, 10, -4 },
{ 17138, 10, -3 },
{ 166999, 10, -4 },
{ 159406, 10, -4 },
{ 134407, 10, -4 },
{ 143133, 10, -4 },
{ 143997, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 121369, 10, -4 },
{ 117383, 10, -4 },
{ 80622, 10, -4 },
{ 109063, 10, -4 },
{ 115263, 10, -4 },
{ 121463, 10, -4 },
{ 110165, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 93254, 10, -4 },
{ 8461, 10, -3 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -872, 10, -3 },
{ -23512, 10, -4 },
{ 6488, 10, -4 },
{ -27909, 10, -4 },
{ 1742, 10, -3 },
{ 1488, 10, -4 },
{ 6488, 10, -4 },
{ -13512, 10, -4 },
{ -8512, 10, -4 },
{ 6729, 10, -4 },
{ 1696, 10, -4 },
{ -13859, 10, -4 },
{ -13512, 10, -4 },
{ 1488, 10, -4 },
{ 2697, 10, -4 },
{ 16678, 10, -4 },
{ -8512, 10, -4 },
{ 6834, 10, -4 },
{ 10154, 10, -4 },
{ 18795, 10, -4 },
{ 1488, 10, -4 },
{ -18512, 10, -4 },
{ -21592, 10, -4 },
{ -13512, 10, -4 },
{ 16488, 10, -4 },
{ -8512, 10, -4 },
{ 21488, 10, -4 },
{ -33512, 10, -4 },
{ 31433, 10, -4 },
{ -8512, 10, -4 },
{ 33512, 10, -4 },
{ 24852, 10, -4 },
{ -13512, 10, -4 },
{ -8512, 10, -4 },
{ -13512, 10, -4 },
{ -8512, 10, -4 },
{ -13512, 10, -4 },
{ 1488, 10, -4 },
{ -8512, 10, -4 },
{ 6488, 10, -4 },
{ 1488, 10, -4 },
{ 10086, 10, -4 },
{ -254, 10, -3 },
{ -14994, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -2684, 10, -4 },
{ -928, 10, -4 },
{ 22842, 10, -4 },
{ 16655, 10, -4 },
{ -14712, 10, -4 },
{ 13034, 10, -4 },
{ 5563, 10, -4 },
{ 13818, 10, -4 },
{ 21339, 10, -4 },
{ 24684, 10, -4 },
{ -25523, 10, -4 },
{ -26387, 10, -4 },
{ -17662, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ 15411, 10, -4 },
{ 22314, 10, -4 },
{ -19712, 10, -4 },
{ -33512, 10, -4 },
{ -39712, 10, -4 },
{ -33512, 10, -4 },
{ 35582, 10, -4 },
{ -3763, 10, -4 },
{ -3763, 10, -4 },
{ 39176, 10, -4 },
{ 24204, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -3763, 10, -4 },
{ -3763, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -19712, 10, -4 },
{ 4588, 10, -4 },
{ -11612, 10, -4 },
{ 12688, 10, -4 },
{ 4588, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
9,
11,
12,
17,
27,
29,
31,
36,
36,
37,
38,
39,
40
},
aid2 {
27,
32,
22,
43,
23,
24,
29,
31,
32,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 955, 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 12
},
{
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 '00000371F07F38000000000000000000000000000001A20000003C40
8000000000000081C000001E00100000000F1CE19806320C83C004408802ADD2D8008208002422
000888818E0CC80E263E84B53B873928E7F61198A9879DDF82CF00000000000000000000000000
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-1-(2-furylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-(4-p
henylbutylamino)ethyl]-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-1-(2-furanylmethyl)-5-methyl-
2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyr
idine-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-1-(furan-2-yl
methyl)-5-methyl-2-oxo-3-[2-oxo-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydr
opyrano[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-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3-[2-oxo-2-(
4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxyla
te"
},
{
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-1-(furan-2-ylmethyl)-5-methyl-2-oxidanylidene-3-
[2-oxidanylidene-2-(4-phenylbutylamino)ethyl]-3,4,5,7-tetrahydropyrano[4,3-b]p
yridine-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)-7-cyclopentyl-1-(2-furfuryl)-2-keto-3-[2-ke
to-2-(4-phenylbutylamino)ethyl]-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridi
ne-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/C33H42N2O6/c1-23-33(32(38)39-2)21-26(19-30(36)34-
17-9-8-13-24-11-4-3-5-12-24)31(37)35(22-27-16-10-18-40-27)29(33)20-28(41-23)25
-14-6-7-15-25/h3-5,10-12,16,18,20,23,25-26,28H,6-9,13-15,17,19,21-22H2,1-2H3,(
H,34,36)/t23-,26+,28-,33+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YKGIEDDZDKOXIE-JSNKROLZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "562.30428706"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C33H42N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "562.7"
},
{
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)C3CCCC3)CC4=CC=CO4)CC(=O)NCCCCC5=
CC=CC=C5)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)C3CCCC3)CC4=CC=
CO4)CC(=O)NCCCCC5=CC=CC=C5)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 "562.30428706"
}
},
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
}
}
}