PC-Compounds ::= {
{
id {
id cid 26116
},
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,
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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,
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59,
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61,
62,
63,
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65,
66,
67,
68,
69,
70,
71,
72,
73,
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75,
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80,
81,
82,
83,
84,
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96,
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100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
n,
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,
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,
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h,
h,
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h,
h,
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h,
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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,
8,
9,
10,
11,
12,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
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,
25,
26,
26,
27,
27,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
41,
41,
42,
42,
45,
45,
47,
47,
48,
49,
49,
49,
49,
50,
50,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
55,
57,
57,
57,
58,
58,
60,
60,
62,
62,
62
},
aid2 {
45,
46,
26,
73,
28,
29,
33,
89,
34,
40,
43,
44,
55,
56,
61,
116,
59,
24,
27,
29,
28,
30,
71,
32,
40,
80,
34,
37,
82,
46,
48,
92,
41,
55,
93,
44,
52,
96,
43,
98,
99,
50,
59,
105,
56,
58,
112,
25,
28,
63,
26,
64,
65,
27,
66,
67,
68,
32,
31,
34,
69,
33,
36,
70,
35,
72,
38,
74,
43,
75,
76,
77,
78,
79,
39,
44,
81,
83,
84,
85,
42,
86,
87,
41,
45,
88,
46,
47,
90,
91,
48,
51,
54,
50,
53,
57,
94,
56,
95,
60,
97,
59,
100,
101,
62,
102,
103,
61,
104,
58,
106,
107,
108,
109,
110,
61,
111,
113,
114,
115
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
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single,
single,
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single,
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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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 14,
top 25,
bottom 28,
below 63,
parity any,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 25,
bottom 27,
below 66,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 15,
top 31,
bottom 34,
below 69,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 33,
bottom 36,
below 70,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 16,
top 29,
bottom 35,
below 72,
parity any,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 31,
bottom 38,
below 74,
parity any,
type tetrahedral
},
tetrahedral {
center 37,
above 17,
top 39,
bottom 44,
below 81,
parity any,
type tetrahedral
},
tetrahedral {
center 41,
above 19,
top 40,
bottom 45,
below 88,
parity any,
type tetrahedral
},
tetrahedral {
center 49,
above 50,
top 53,
bottom 57,
below 94,
parity any,
type tetrahedral
},
tetrahedral {
center 50,
above 22,
top 49,
bottom 56,
below 95,
parity any,
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,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116
},
conformers {
{
x {
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{ 77331, 10, -4 },
{ 25369, 10, -4 },
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{ 2, 10, 0 },
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{ 106601, 10, -4 }
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y {
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{ -52094, 10, -4 },
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{ 8655, 10, -4 },
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{ -11345, 10, -4 },
{ 3655, 10, -4 },
{ 18373, 10, -4 },
{ 19404, 10, -4 },
{ 52436, 10, -4 },
{ 44877, 10, -4 },
{ 26661, 10, -4 },
{ 48893, 10, -4 },
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{ 28794, 10, -4 },
{ -10812, 10, -4 },
{ 32493, 10, -4 },
{ 50546, 10, -4 },
{ 2066, 10, -4 },
{ 53838, 10, -4 },
{ 36149, 10, -4 },
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{ -46123, 10, -4 },
{ -51772, 10, -4 },
{ -57263, 10, -4 },
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{ -3245, 10, -4 },
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{ 3655, 10, -4 },
{ 9855, 10, -4 },
{ 3655, 10, -4 },
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{ 11762, 10, -4 },
{ 6755, 10, -4 },
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{ -27545, 10, -4 },
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{ -1094, 10, -4 },
{ -1094, 10, -4 },
{ -27201, 10, -4 },
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{ -12421, 10, -4 },
{ -5519, 10, -4 },
{ 9048, 10, -4 },
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{ 57123, 10, -4 },
{ 50982, 10, -4 },
{ 42051, 10, -4 },
{ 25947, 10, -4 },
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{ 43547, 10, -4 },
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{ 44458, 10, -4 },
{ 49375, 10, -4 },
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{ 441, 10, -3 },
{ 41154, 10, -4 },
{ 17536, 10, -4 },
{ 65386, 10, -4 },
{ 74132, 10, -4 },
{ 73504, 10, -4 },
{ 46958, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
24,
26,
30,
31,
32,
33,
37,
41,
42,
42,
47,
47,
48,
49,
50,
51,
54,
60
},
aid2 {
46,
48,
25,
2,
34,
36,
35,
5,
39,
45,
46,
47,
48,
51,
54,
57,
56,
60,
61,
61
}
}
}
}
}
},
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 { 174, 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 13
},
{
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 12
},
{
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 6
},
{
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 '00000371F07FFC00400000000000000000000000000162C000003000
0000000000005801F000001E04100800000D3CE5DE06B2C7F3C99208A8032572540082D220612A
300899B1BE6C980A76FAE2D1B394700866D619F8D807BFD9F38EA0000002000200004000000400
040000000000000000'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 "2-[8,22-dihydroxy-13-(2-hydroxy-1-methyl-propyl)-2,5,11,14
,30,33,36,39-octaoxo-34-sec-butyl-27-thia-3,6,12,15,25,29,32,35,38-nonazapenta
cyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4
-yl]acetamide"
},
{
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 "2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2
,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo
[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]a
cetamide"
},
{
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 "2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2
,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo
[14.12.11.06,10.018,26.019,24]nonatriaconta-1
8(26),19(24),20,22-tetraen-4-yl]acetamide"
},
{
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 "2-[34-butan-2-yl-8,22-dihydroxy-13-(3-hydroxybutan-2-yl)-2
,5,11,14,30,33,36,39-octaoxo-27-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo
[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]a
cetamide"
},
{
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 "2-[34-butan-2-yl-8,22-bis(oxidanyl)-13-(3-oxidanylbutan-2-
yl)-2,5,11,14,30,33,36,39-octakis(oxidanylidene)-27-thia-3,6,12,15,25,29,32,35
,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),
20,22-tetraen-4-yl]ethanamide"
},
{
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 "2-[8,22-dihydroxy-13-(2-hydroxy-1-methyl-propyl)-2,5,11,14
,30,33,36,39-octaketo-34-sec-butyl-27-thia-3,6,12,15,25,29,32,35,38-nonazapent
acyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-
4-yl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C39H54N10O12S/c1-5-16(2)31-36(59)42-12-29(54)43-2
6-15-62-38-22(21-7-6-19(51)8-23(21)46-38)10-24(33(56)41-13-30(55)47-31)44-37(6
0)32(17(3)18(4)50)48-35(58)27-9-20(52)14-49(27)39(61)25(11-28(40)53)45-34(26)5
7/h6-8,16-18,20,24-27,31-32,46,50-52H,5,9-15H2,1-4H3,(H2,40,53)(H,41,56)(H,42,
59)(H,43,54)(H,44,60)(H,45,57)(H,47,55)(H,48,58)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JPQAXLYDHQQGBO-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -19, 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 "886.36433837"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C39H54N10O12S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "887.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C1C(=O)NCC(=O)NC2CSC3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC
(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C1C(=O)NCC(=O)NC2CSC3=C(CC(C(=O)NCC(=O)N1)NC(=O)C(NC
(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)N)O)C(C)C(C)O)C5=C(N3)C=C(C=C5)O"
},
{
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 { 369, 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 "886.36433837"
}
},
count {
heavy-atom 62,
atom-chiral 10,
atom-chiral-def 0,
atom-chiral-undef 10,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}