PC-Compounds ::= {
{
id {
id cid 60157293
},
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
},
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,
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
},
aid2 {
11,
12,
22,
28,
21,
22,
27,
32,
26,
14,
21,
25,
26,
30,
58,
12,
13,
14,
22,
11,
15,
16,
36,
18,
37,
23,
38,
17,
39,
40,
18,
19,
42,
43,
20,
44,
45,
21,
24,
41,
46,
20,
47,
48,
49,
50,
51,
52,
53,
26,
54,
55,
27,
56,
57,
29,
59,
60,
61,
31,
62,
33,
63,
64,
32,
65,
66,
34,
67,
68,
35,
69,
70,
71,
72,
73
},
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
}
},
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 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 9,
bottom 23,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 13,
top 21,
bottom 24,
below 41,
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
},
conformers {
{
x {
{ 115942, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 101362, 10, -4 },
{ 71486, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 124583, 10, -4 },
{ 115942, 10, -4 },
{ 106882, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 133734, 10, -4 },
{ 12559, 10, -3 },
{ 80622, 10, -4 },
{ 106882, 10, -4 },
{ 140397, 10, -4 },
{ 135364, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 113221, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 79576, 10, -4 },
{ 45981, 10, -4 },
{ 69795, 10, -4 },
{ 64795, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 119371, 10, -4 },
{ 123312, 10, -4 },
{ 112977, 10, -4 },
{ 85297, 10, -4 },
{ 93267, 10, -4 },
{ 80622, 10, -4 },
{ 130655, 10, -4 },
{ 138764, 10, -4 },
{ 124918, 10, -4 },
{ 11939, 10, -3 },
{ 10681, 10, -3 },
{ 144563, 10, -4 },
{ 145399, 10, -4 },
{ 141018, 10, -4 },
{ 133425, 10, -4 },
{ 108426, 10, -4 },
{ 117152, 10, -4 },
{ 118016, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 54641, 10, -4 },
{ 83082, 10, -4 },
{ 89282, 10, -4 },
{ 95482, 10, -4 },
{ 84184, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 67273, 10, -4 },
{ 58629, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
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 },
{ 10086, 10, -4 },
{ -254, 10, -3 },
{ -14994, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -14712, 10, -4 },
{ -2684, 10, -4 },
{ -928, 10, -4 },
{ 22842, 10, -4 },
{ 16655, 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 },
{ -8143, 10, -4 },
{ -16612, 10, -4 },
{ -18882, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
9,
11,
12,
17,
27,
29,
31
},
aid2 {
27,
32,
22,
37,
23,
24,
29,
31,
32
}
}
}
}
}
},
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 { 823, 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 '00000371F07B38000000000000000000000000000001A20000002C40
00000000000000818000001E00100000000F1CE19006320C83C004408800ADD2D8008208002422
000888818E0CC80E263E84B53B871928E7F61198A9879DDF02CF00000000000000000000000000
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)-3-[2-(butylamino)-2-oxo-ethyl]-7-cyclopentyl-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)-3-[2-(butylamino)-2-oxoethyl]-7-cyclopentyl
-1-(2-furanylmethyl)-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 "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "methyl
(3R,4aR,5R,7S)-3-[2-(butylamino)-2-oxoethy
l]-7-cyclopentyl-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)-3-[2-(butylamino)-2-oxoethyl]-7-cyclopentyl-1-(furan-2-ylmethy
l)-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)-3-[2-(butylamino)-2-oxidanylidene-ethyl]-7-cyclopentyl-1-(fura
n-2-ylmethyl)-5-methyl-2-oxidanylidene-3,4,5,7-tetrahydropyrano[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-(butylamino)-2-keto-ethyl]-7-cyclopent
yl-1-(2-furfuryl)-2-keto-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-c
arboxylic 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/C27H38N2O6/c1-4-5-12-28-24(30)14-20-16-27(26(32)3
3-3)18(2)35-22(19-9-6-7-10-19)15-23(27)29(25(20)31)17-21-11-8-13-34-21/h8,11,1
3,15,18-20,22H,4-7,9-10,12,14,16-17H2,1-3H3,(H,28,30)/t18-,20+,22-,27+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LCFORDQCNUGTSH-NPDDUZGJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "486.27298694"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H38N2O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "486.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCNC(=O)CC1CC2(C(OC(C=C2N(C1=O)CC3=CC=CO3)C4CCCC4)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 "CCCCNC(=O)C[C@H]1C[C@@]2([C@H](O[C@H](C=C2N(C1=O)CC3=CC=CO
3)C4CCCC4)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 "486.27298694"
}
},
count {
heavy-atom 35,
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
}
}
}