PC-Compounds ::= {
{
id {
id cid 171349
},
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,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
1,
2,
2,
3,
4,
5,
6,
7,
7,
8,
10,
11,
12,
12,
13,
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,
32,
32,
32,
33,
33,
33,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
42,
42,
42,
44,
44,
45,
45,
48,
49,
49,
49,
49,
50,
50,
51,
51,
52,
52,
53,
54,
54,
54,
55,
55,
55,
57,
57,
58,
58,
60,
60,
60,
62,
62,
62
},
aid2 {
9,
43,
44,
26,
73,
28,
29,
34,
41,
46,
110,
46,
47,
53,
59,
115,
56,
61,
24,
27,
29,
28,
30,
71,
31,
41,
78,
34,
37,
83,
43,
48,
92,
39,
53,
93,
47,
54,
97,
50,
61,
103,
56,
58,
111,
25,
28,
63,
26,
64,
65,
27,
66,
67,
68,
31,
32,
34,
69,
35,
70,
33,
36,
72,
42,
74,
75,
46,
76,
77,
79,
80,
81,
38,
47,
82,
40,
84,
85,
41,
44,
86,
43,
45,
87,
88,
89,
90,
91,
48,
51,
52,
50,
55,
60,
94,
56,
95,
57,
96,
59,
98,
58,
61,
99,
100,
62,
101,
102,
59,
106,
104,
105,
107,
108,
109,
112,
113,
114
},
order {
double,
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
double,
double,
double,
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,
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,
double,
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
}
},
stereo {
tetrahedral {
center 1,
above 9,
top 43,
bottom 44,
below -1,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 15,
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 16,
top 32,
bottom 34,
below 69,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 17,
top 29,
bottom 35,
below 70,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 30,
top 33,
bottom 36,
below 72,
parity any,
type tetrahedral
},
tetrahedral {
center 37,
above 18,
top 38,
bottom 47,
below 82,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 20,
top 41,
bottom 44,
below 86,
parity any,
type tetrahedral
},
tetrahedral {
center 49,
above 50,
top 55,
bottom 60,
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,
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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
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 46322, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
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{ 5356, 10, -3 },
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{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 96652, 10, -4 },
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{ 69646, 10, -4 },
{ 11138, 10, -3 },
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{ 54641, 10, -4 },
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{ 51322, 10, -4 },
{ 61209, 10, -4 },
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{ 71962, 10, -4 },
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{ 169, 10, -2 },
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{ 13867, 10, -3 },
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{ 142519, 10, -4 },
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{ 144203, 10, -4 },
{ 139488, 10, -4 },
{ 13886, 10, -3 },
{ 130114, 10, -4 },
{ 101231, 10, -4 }
},
y {
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{ 26292, 10, -4 },
{ -18004, 10, -4 },
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{ 3655, 10, -4 },
{ 10326, 10, -4 },
{ -19084, 10, -4 },
{ 38424, 10, -4 },
{ 52419, 10, -4 },
{ 17367, 10, -4 },
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{ -43016, 10, -4 },
{ -52094, 10, -4 },
{ -51063, 10, -4 },
{ -26345, 10, -4 },
{ -36345, 10, -4 },
{ -11345, 10, -4 },
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{ -6345, 10, -4 },
{ -11345, 10, -4 },
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{ 8655, 10, -4 },
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{ 8655, 10, -4 },
{ -26345, 10, -4 },
{ -6345, 10, -4 },
{ 3655, 10, -4 },
{ -11345, 10, -4 },
{ 18373, 10, -4 },
{ -56345, 10, -4 },
{ 24208, 10, -4 },
{ 19404, 10, -4 },
{ 52436, 10, -4 },
{ 44877, 10, -4 },
{ 26661, 10, -4 },
{ 28794, 10, -4 },
{ -10812, 10, -4 },
{ 48893, 10, -4 },
{ 61886, 10, -4 },
{ 32493, 10, -4 },
{ 36149, 10, -4 },
{ 2066, 10, -4 },
{ 37222, 10, -4 },
{ 50546, 10, -4 },
{ 53838, 10, -4 },
{ 69445, 10, -4 },
{ -3383, 10, -3 },
{ -38007, 10, -4 },
{ -46123, 10, -4 },
{ -51772, 10, -4 },
{ -57263, 10, -4 },
{ -51724, 10, -4 },
{ -14445, 10, -4 },
{ -44445, 10, -4 },
{ -24445, 10, -4 },
{ -3245, 10, -4 },
{ -60754, 10, -4 },
{ -16094, 10, -4 },
{ -16094, 10, -4 },
{ -50268, 10, -4 },
{ -57171, 10, -4 },
{ -39445, 10, -4 },
{ 3655, 10, -4 },
{ 9855, 10, -4 },
{ 3655, 10, -4 },
{ 11762, 10, -4 },
{ 6755, 10, -4 },
{ -1094, 10, -4 },
{ -1094, 10, -4 },
{ -27201, 10, -4 },
{ -975, 10, -4 },
{ -3245, 10, -4 },
{ -11714, 10, -4 },
{ -12421, 10, -4 },
{ -5519, 10, -4 },
{ 9048, 10, -4 },
{ -24901, 10, -4 },
{ 57123, 10, -4 },
{ 50982, 10, -4 },
{ 25947, 10, -4 },
{ 42051, 10, -4 },
{ 29365, 10, -4 },
{ 55081, 10, -4 },
{ 43547, 10, -4 },
{ 66696, 10, -4 },
{ 5887, 10, -3 },
{ 58344, 10, -4 },
{ -3084, 10, -4 },
{ 441, 10, -3 },
{ 41154, 10, -4 },
{ 44458, 10, -4 },
{ 49375, 10, -4 },
{ 56635, 10, -4 },
{ -69445, 10, -4 },
{ 17536, 10, -4 },
{ 65386, 10, -4 },
{ 74132, 10, -4 },
{ 73504, 10, -4 },
{ 46958, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
19,
19,
24,
26,
30,
31,
32,
37,
39,
40,
40,
45,
45,
48,
49,
50,
51,
52,
57
},
aid2 {
44,
43,
48,
25,
2,
34,
35,
36,
38,
44,
43,
45,
48,
51,
52,
60,
56,
57,
59,
59
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 179, 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 "2021.10.14"
},
value ival 14
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 11
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371F07FFC00400000000000000000000000000162C000003000
0000000000005801F000001E04100800000D3CE5DE06B2CFF3C9920AA80325F25C40CAD220612A
300899B1BE6C980A76FAE291B394700866D619F8D807BFD9F38EA0000002000200004000000400
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-13,34-d
isec-butyl-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.0
6,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl)acetic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[13,34-di(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,
36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.1
1.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic
acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[13,34-di(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,
36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapenta
cyclo[14.12.11.06,10.018,26.019,24]nonatriaco
nta-18(26),19(24),20,22-tetraen-4-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[13,34-di(butan-2-yl)-8,22-dihydroxy-2,5,11,14,27,30,33,
36,39-nonaoxo-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.1
1.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic
acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[13,34-di(butan-2-yl)-8,22-bis(oxidanyl)-2,5,11,14,27,30
,33,36,39-nonakis(oxidanylidene)-27lambda4-thia-3,6,12,15,25,29,32,35,38-nonaz
apentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tet
raen-4-yl]ethanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-(8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaketo-13,34-
disec-butyl-27lambda4-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)acetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C39H53N9O13S/c1-5-17(3)31-36(58)41-13-28(51)42-26
-16-62(61)38-22(21-8-7-19(49)9-23(21)45-38)11-24(33(55)40-14-29(52)46-31)43-37
(59)32(18(4)6-2)47-35(57)27-10-20(50)15-48(27)39(60)25(12-30(53)54)44-34(26)56
/h7-9,17-18,20,24-27,31-32,45,49-50H,5-6,10-16H2,1-4H3,(H,40,55)(H,41,58)(H,42
,51)(H,43,59)(H,44,56)(H,46,52)(H,47,57)(H,53,54)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HFENEIQMWRYNGK-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -16, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "887.34835395"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C39H53N9O13S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "888.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)
C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)CC)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 "2021.10.14"
},
value sval "CCC(C)C1C(=O)NCC(=O)NC2CS(=O)C3=C(CC(C(=O)NCC(=O)N1)NC(=O)
C(NC(=O)C4CC(CN4C(=O)C(NC2=O)CC(=O)O)O)C(C)CC)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 "2021.10.14"
},
value fval { 354, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "887.34835395"
}
},
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 1000
}
}
}