PC-Compounds ::= {
{
id {
id cid 9939627
},
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,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104
},
element {
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
34,
34,
35,
35,
35,
36,
36,
36,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45
},
aid2 {
17,
74,
26,
33,
39,
37,
41,
38,
42,
43,
46,
103,
47,
104,
46,
47,
16,
66,
67,
26,
29,
75,
38,
87,
88,
15,
18,
21,
48,
16,
49,
50,
17,
51,
19,
52,
23,
24,
53,
20,
54,
55,
22,
26,
56,
25,
57,
58,
27,
28,
59,
60,
61,
62,
63,
64,
65,
30,
32,
68,
69,
70,
71,
72,
73,
31,
76,
77,
33,
78,
35,
36,
38,
34,
79,
37,
37,
80,
81,
82,
83,
84,
85,
86,
40,
89,
90,
42,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
45,
46,
101,
47,
102
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
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,
double,
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
}
},
stereo {
tetrahedral {
center 14,
above 15,
top 18,
bottom 21,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 11,
top 15,
bottom 17,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 19,
bottom 16,
below 52,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 19,
top 22,
bottom 26,
below 56,
parity clockwise,
type tetrahedral
},
planar {
left 44,
ltop 46,
lbottom 101,
right 45,
rtop 102,
rbottom 47,
parity opposite,
type planar
}
},
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,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104
},
conformers {
{
x {
{ 74651, 10, -4 },
{ 100632, 10, -4 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 135273, 10, -4 },
{ 48671, 10, -4 },
{ 53001, 10, -4 },
{ 96302, 10, -4 },
{ 61661, 10, -4 },
{ 87642, 10, -4 },
{ 65991, 10, -4 },
{ 109292, 10, -4 },
{ 143933, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 74651, 10, -4 },
{ 4001, 10, -3 },
{ 83312, 10, -4 },
{ 91972, 10, -4 },
{ 48671, 10, -4 },
{ 91972, 10, -4 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 100632, 10, -4 },
{ 100632, 10, -4 },
{ 83312, 10, -4 },
{ 117953, 10, -4 },
{ 4001, 10, -3 },
{ 126613, 10, -4 },
{ 3135, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 131613, 10, -4 },
{ 121613, 10, -4 },
{ 2269, 10, -3 },
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{ 4001, 10, -3 },
{ 4001, 10, -3 },
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{ 70321, 10, -4 },
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{ 5404, 10, -3 },
{ 53346, 10, -4 },
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{ 80021, 10, -4 },
{ 4001, 10, -3 },
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{ 79326, 10, -4 },
{ 91972, 10, -4 },
{ 54776, 10, -4 },
{ 50791, 10, -4 },
{ 97341, 10, -4 },
{ 3381, 10, -3 },
{ 4001, 10, -3 },
{ 4621, 10, -3 },
{ 3445, 10, -3 },
{ 25981, 10, -4 },
{ 2825, 10, -3 },
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{ 97532, 10, -4 },
{ 106002, 10, -4 },
{ 103732, 10, -4 },
{ 80212, 10, -4 },
{ 77942, 10, -4 },
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{ 69282, 10, -4 },
{ 109292, 10, -4 },
{ 121938, 10, -4 },
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{ 42131, 10, -4 },
{ 46116, 10, -4 },
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{ 33905, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 50791, 10, -4 },
{ 54776, 10, -4 },
{ 60431, 10, -4 },
{ 627, 10, -2 },
{ 54231, 10, -4 },
{ 70321, 10, -4 },
{ 78982, 10, -4 },
{ 47631, 10, -4 },
{ 101671, 10, -4 }
},
y {
{ 10369, 10, -4 },
{ 35369, 10, -4 },
{ 65369, 10, -4 },
{ 55369, 10, -4 },
{ 5369, 10, -4 },
{ 95369, 10, -4 },
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{ 135739, 10, -4 },
{ 125739, 10, -4 },
{ 150739, 10, -4 },
{ 35369, 10, -4 },
{ 20369, 10, -4 },
{ 20369, 10, -4 },
{ 25369, 10, -4 },
{ 20369, 10, -4 },
{ 25369, 10, -4 },
{ 20369, 10, -4 },
{ 20369, 10, -4 },
{ 25369, 10, -4 },
{ 20369, 10, -4 },
{ 35369, 10, -4 },
{ 10369, 10, -4 },
{ 10369, 10, -4 },
{ 25369, 10, -4 },
{ 40369, 10, -4 },
{ 25369, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 25369, 10, -4 },
{ 50369, 10, -4 },
{ 20369, 10, -4 },
{ 35369, 10, -4 },
{ 55369, 10, -4 },
{ 40369, 10, -4 },
{ 2903, 10, -3 },
{ 11709, 10, -4 },
{ 50369, 10, -4 },
{ 15369, 10, -4 },
{ 70369, 10, -4 },
{ 80369, 10, -4 },
{ 50369, 10, -4 },
{ 85369, 10, -4 },
{ 100369, 10, -4 },
{ 140739, 10, -4 },
{ 135739, 10, -4 },
{ 135739, 10, -4 },
{ 140739, 10, -4 },
{ 28469, 10, -4 },
{ 1562, 10, -3 },
{ 1562, 10, -3 },
{ 28469, 10, -4 },
{ 17269, 10, -4 },
{ 26569, 10, -4 },
{ 30119, 10, -4 },
{ 30119, 10, -4 },
{ 26569, 10, -4 },
{ 34293, 10, -4 },
{ 41195, 10, -4 },
{ 13469, 10, -4 },
{ 10369, 10, -4 },
{ 4169, 10, -4 },
{ 10369, 10, -4 },
{ 30739, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 38469, 10, -4 },
{ 38469, 10, -4 },
{ 0, 10, 0 },
{ 2269, 10, -4 },
{ 10739, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 7269, 10, -4 },
{ 14169, 10, -4 },
{ 30119, 10, -4 },
{ 30119, 10, -4 },
{ 53469, 10, -4 },
{ 29169, 10, -4 },
{ 37269, 10, -4 },
{ 2593, 10, -3 },
{ 34399, 10, -4 },
{ 3213, 10, -3 },
{ 14809, 10, -4 },
{ 634, 10, -3 },
{ 8609, 10, -4 },
{ 17269, 10, -4 },
{ 26569, 10, -4 },
{ 64543, 10, -4 },
{ 71446, 10, -4 },
{ 86195, 10, -4 },
{ 79293, 10, -4 },
{ 55739, 10, -4 },
{ 47269, 10, -4 },
{ 45, 10, -1 },
{ 79543, 10, -4 },
{ 86446, 10, -4 },
{ 95, 10, -1 },
{ 103469, 10, -4 },
{ 105739, 10, -4 },
{ 146939, 10, -4 },
{ 129539, 10, -4 },
{ 137639, 10, -4 },
{ 138839, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
16,
17,
20,
25,
25,
30,
32,
33,
34
},
aid2 {
15,
11,
1,
19,
30,
32,
33,
34,
37,
37
}
}
}
}
}
},
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 { 836, 10, 0 }
},
{
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 11
},
{
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 6
},
{
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 21
},
{
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 '00000371F07F3C000000000000000000000000000000000000003000
00000000000000010000001E00100800000F3CE19806320E82C00600880221D218000208002020
000888810E88C80F363A84F11A867822A5D6118AB987BAC9F09EA0000100000040004000020000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxo-propyl
)-4-hydroxy-2-isopropyl-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-met
hyl-nonanamide;fumaric acid"
},
{
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 "(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)
-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-
2-ylnonanamide;(E)-2-butenedioic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5S,7S)-5-amino-N
-(3-amino-2,2-dimethyl-3-oxopropyl)-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropox
y)phenyl]methyl]-8-methyl-2-propan-2-ylnonanamide;(E)-but-2-enedioic
acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5S,7S)-5-amino-N-(3-amino-2,2-dimethyl-3-oxopropyl)
-4-hydroxy-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-2-propan-
2-ylnonanamide;(E)-but-2-enedioic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5S,7S)-5-azanyl-N-(3-azanyl-2,2-dimethyl-3-oxidanyl
idene-propyl)-7-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-8-methyl-4-oxid
anyl-2-propan-2-yl-nonanamide;(E)-but-2-enedioic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4S,5S,7S)-5-amino-N-(3-amino-3-keto-2,2-dimethyl-propy
l)-4-hydroxy-2-isopropyl-7-[4-methoxy-3-(3-methoxypropoxy)benzyl]-8-methyl-pel
argonamide;fumaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C30H53N3O6.C4H4O4/c1-19(2)22(14-21-10-11-26(38-8)
27(15-21)39-13-9-12-37-7)16-24(31)25(34)17-23(20(3)4)28(35)33-18-30(5,6)29(32)
36;5-3(6)1-2-4(7)8/h10-11,15,19-20,22-25,34H,9,12-14,16-18,31H2,1-8H3,(H2,32,3
6)(H,33,35);1-2H,(H,5,6)(H,7,8)/b;2-1+/t22-,23-,24-,25-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RSFGNDXWVZPKJA-KVBHIGNWSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "667.40439502"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C34H57N3O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "667.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)C(CC1=CC(=C(C=C1)OC)OCCCOC)CC(C(CC(C(C)C)C(=O)NCC(C)(
C)C(=O)N)O)N.C(=CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)[C@@H](CC1=CC(=C(C=C1)OC)OCCCOC)C[C@@H]([C@H](C[C@@H]
(C(C)C)C(=O)NCC(C)(C)C(=O)N)O)N.C(=C/C(=O)O)\C(=O)O"
},
{
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 { 221, 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 "667.40439502"
}
},
count {
heavy-atom 47,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}