PC-Compounds ::= {
{
id {
id cid 60160047
},
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,
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,
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,
5,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
24,
24,
24,
25,
25,
25,
26,
26,
26,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
34,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
12,
13,
23,
29,
22,
23,
28,
33,
27,
35,
36,
15,
22,
26,
27,
31,
65,
13,
14,
15,
23,
12,
16,
17,
40,
19,
41,
24,
42,
18,
43,
44,
19,
20,
45,
46,
21,
47,
48,
22,
25,
49,
50,
21,
51,
52,
53,
54,
55,
56,
57,
27,
58,
59,
28,
60,
61,
30,
62,
63,
64,
32,
66,
34,
67,
68,
33,
69,
70,
35,
71,
72,
73,
74,
37,
75,
76,
38,
77,
78,
39,
79,
80,
81,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 13,
top 14,
bottom 15,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 19,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 10,
bottom 24,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 14,
top 22,
bottom 25,
below 49,
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 {
{ 150583, 10, -4 },
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 136004, 10, -4 },
{ 106127, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 123923, 10, -4 },
{ 89282, 10, -4 },
{ 132583, 10, -4 },
{ 159224, 10, -4 },
{ 150583, 10, -4 },
{ 141523, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 168375, 10, -4 },
{ 160231, 10, -4 },
{ 115263, 10, -4 },
{ 141523, 10, -4 },
{ 175038, 10, -4 },
{ 170005, 10, -4 },
{ 115263, 10, -4 },
{ 132583, 10, -4 },
{ 147862, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 114218, 10, -4 },
{ 80622, 10, -4 },
{ 104436, 10, -4 },
{ 99436, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 159573, 10, -4 },
{ 150534, 10, -4 },
{ 147618, 10, -4 },
{ 119938, 10, -4 },
{ 127908, 10, -4 },
{ 165296, 10, -4 },
{ 173405, 10, -4 },
{ 159559, 10, -4 },
{ 154031, 10, -4 },
{ 109893, 10, -4 },
{ 141451, 10, -4 },
{ 179204, 10, -4 },
{ 18004, 10, -3 },
{ 175659, 10, -4 },
{ 168066, 10, -4 },
{ 143067, 10, -4 },
{ 151793, 10, -4 },
{ 152657, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 130029, 10, -4 },
{ 126044, 10, -4 },
{ 117723, 10, -4 },
{ 123923, 10, -4 },
{ 130123, 10, -4 },
{ 89282, 10, -4 },
{ 118825, 10, -4 },
{ 84607, 10, -4 },
{ 76636, 10, -4 },
{ 101914, 10, -4 },
{ 9327, 10, -3 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 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 },
{ -13512, 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 },
{ -8512, 10, -4 },
{ -13512, 10, -4 },
{ -8512, 10, -4 },
{ -13512, 10, -4 },
{ 539, 10, -4 },
{ 10196, 10, -4 },
{ -14994, 10, -4 },
{ -18262, 10, -4 },
{ -18262, 10, -4 },
{ -2684, 10, -4 },
{ -928, 10, -4 },
{ 22842, 10, -4 },
{ 16655, 10, -4 },
{ -5412, 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 },
{ -33512, 10, -4 },
{ -39712, 10, -4 },
{ -33512, 10, -4 },
{ -19712, 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 },
{ -3763, 10, -4 },
{ -3763, 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,
10,
12,
13,
18,
28,
30,
32
},
aid2 {
28,
33,
23,
41,
24,
25,
30,
32,
33
}
}
}
}
}
},
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 { 887, 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 7
},
{
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 14
},
{
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-(3-butoxypropylamino)-2-oxo-ethyl]-7-cyclopentyl-1-(2-fur
ylmethyl)-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-(3-butoxypropylamino)-2-oxoethyl]-7-cy
clopentyl-1-(2-furanylmethyl)-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]py
ridine-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-(3-butoxypropylamino)-
2-oxoethyl]-7-cyclopentyl-1-(furan-2-ylmethyl)-5-methyl-2-oxo-3,4,5,7-tetrahyd
ropyrano[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-(3-butoxypropylamino)-2-oxoethyl]-7-cyclopentyl-1-(furan-
2-ylmethyl)-5-methyl-2-oxo-3,4,5,7-tetrahydropyrano[4,3-b]pyridine-4a-carboxyl
ate"
},
{
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-(3-butoxypropylamino)-2-oxidanylidene-ethyl]-7-cyclopenty
l-1-(furan-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-(3-butoxypropylamino)-2-keto-ethyl]-7-
cyclopentyl-1-(2-furfuryl)-2-keto-5-methyl-3,4,5,7-tetrahydropyrano[4,3-b]pyri
dine-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/C30H44N2O7/c1-4-5-14-37-15-9-13-31-27(33)17-23-19
-30(29(35)36-3)21(2)39-25(22-10-6-7-11-22)18-26(30)32(28(23)34)20-24-12-8-16-3
8-24/h8,12,16,18,21-23,25H,4-7,9-11,13-15,17,19-20H2,1-3H3,(H,31,33)/t21-,23+,
25-,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 "IBVVTBXAMLKICD-KNXLHJEUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 29, 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 "544.31485175"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H44N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "544.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCOCCCNC(=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 "CCCCOCCCNC(=O)C[C@H]1C[C@@]2([C@H](O[C@H](C=C2N(C1=O)CC3=C
C=CO3)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 { 107, 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 "544.31485175"
}
},
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
}
}
}