PC-Compounds ::= {
{
id {
id cid 2733489
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
c,
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c,
c,
c,
c,
h,
h,
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h,
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h,
h,
h,
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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 {
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1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
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,
25,
26,
26,
26,
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27,
27,
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28,
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29,
29,
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30,
30,
31,
31,
31,
32,
32,
33,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45
},
aid2 {
16,
33,
17,
34,
32,
94,
33,
34,
39,
102,
46,
105,
47,
106,
46,
47,
48,
107,
49,
108,
48,
49,
42,
103,
104,
17,
18,
50,
20,
51,
19,
52,
53,
21,
24,
54,
22,
25,
55,
23,
56,
57,
27,
58,
59,
26,
60,
61,
62,
63,
64,
65,
66,
67,
28,
68,
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30,
70,
71,
29,
72,
73,
31,
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38,
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32,
78,
79,
35,
80,
36,
37,
39,
81,
82,
40,
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84,
41,
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86,
87,
88,
89,
42,
90,
43,
46,
91,
44,
47,
92,
45,
93,
48,
95,
96,
49,
97,
98,
99,
100,
101
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
double,
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,
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
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 18,
bottom 17,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 20,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 24,
bottom 21,
below 54,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 17,
top 22,
bottom 25,
below 55,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 3,
top 35,
bottom 31,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 6,
top 35,
bottom 42,
below 90,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 36,
top 43,
bottom 46,
below 91,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 37,
top 44,
bottom 47,
below 92,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 15,
top 45,
bottom 39,
below 93,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
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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,
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38,
39,
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41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
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55,
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61,
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71,
72,
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80,
81,
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85,
86,
87,
88,
89,
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91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108
},
conformers {
{
x {
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{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
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{ 5135, 10, -3 },
{ 94651, 10, -4 },
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{ 6001, 10, -3 },
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{ 4269, 10, -3 },
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{ 3403, 10, -3 },
{ 111972, 10, -4 },
{ 111972, 10, -4 },
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{ 108681, 10, -4 },
{ 4269, 10, -3 },
{ 77331, 10, -4 },
{ 2, 10, 0 }
},
y {
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{ -845, 10, -3 },
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{ 155, 10, -3 },
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{ 655, 10, -3 },
{ -1345, 10, -3 },
{ -1345, 10, -3 },
{ 1655, 10, -3 },
{ -2345, 10, -3 },
{ 2155, 10, -3 },
{ 3155, 10, -3 },
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{ -2035, 10, -3 },
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{ 473, 10, -4 },
{ -332, 10, -2 },
{ -332, 10, -2 },
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{ 7627, 10, -4 },
{ -18819, 10, -4 },
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{ -725, 10, -3 },
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{ -187, 10, -2 },
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{ -332, 10, -2 },
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{ -37624, 10, -4 },
{ -59276, 10, -4 },
{ -52373, 10, -4 },
{ -18081, 10, -4 },
{ -2035, 10, -3 },
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{ 6965, 10, -3 },
{ 5775, 10, -3 },
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{ -59527, 10, -4 },
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{ -487, 10, -2 },
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{ 7965, 10, -3 },
{ -7155, 10, -3 },
{ -7965, 10, -3 },
{ -7965, 10, -3 },
{ -5655, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
16,
17,
19,
20,
32,
39,
40,
41,
42
},
aid2 {
1,
2,
24,
25,
3,
6,
36,
37,
15
}
}
}
}
}
},
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 { 104, 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 15
},
{
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 7
},
{
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 31
},
{
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 '00000371F07E3C000000000000000000000000000000000000000000
00000000000000000000001E00100800000D3CE180060208004006000800009008000000000000
00000081000000031012008000024000051000020001FBE6E80E00000000000000000000000000
000000000000000000'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 "(2R)-2-[2-[(1S,3S,10R,12S,13S)-13-amino-1-[(1R,2R)-1-[(3R)
-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-10,12-dihydroxy-3-methyl-tetradecox
y]-2-oxo-ethyl]butanedioic 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 "(2R)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-[(3R)-3,4-
dicarboxy-1-oxobutoxy]-16,18-dihydroxy-5,9-dimethyleicosan-7-yl]oxy-2-oxoethyl
]butanedioic 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 "(2R)-2-[2-[(5R,6R,7S,9S
,16R,18S,19S)-19-amino-6-[(3R)-3,4-dicarboxybutano
yl]oxy-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]butanedioic 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 "(2R)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-amino-6-[(3R)-3,4-
dicarboxybutanoyl]oxy-16,18-dihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]b
utanedioic 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 "(2R)-2-[2-[(5R,6R,7S,9S,16R,18S,19S)-19-azanyl-6-[(3R)-3-c
arboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-16,18-bis(oxidany
l)icosan-7-yl]oxy-2-oxidanylidene-ethyl]butanedioic 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 "(2R)-2-[2-[(1S,3S,10R,12S,13S)-13-amino-1-[(1R,2R)-1-[(3R)
-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-10,12-dihydroxy-3-methyl-tetradecox
y]-2-keto-ethyl]succinic 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/C34H59NO14/c1-5-6-12-21(3)32(49-31(43)18-24(34(46
)47)16-29(40)41)27(48-30(42)17-23(33(44)45)15-28(38)39)14-20(2)11-9-7-8-10-13-
25(36)19-26(37)22(4)35/h20-27,32,36-37H,5-19,35H2,1-4H3,(H,38,39)(H,40,41)(H,4
4,45)(H,46,47)/t20-,21+,22-,23+,24+,25+,26-,27-,32+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UXDPXZQHTDAXOZ-STOIETHLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 12, 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 "705.39355556"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H59NO14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "705.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC(C)C(C(CC(C)CCCCCCC(CC(C(C)N)O)O)OC(=O)CC(CC(=O)O)C(=
O)O)OC(=O)CC(CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)CCCCCC[C@H](C[C@@H]([C@
H](C)N)O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)O)OC(=O)C[C@@H](CC(=O)O)C(=O)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 { 268, 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 "705.39355556"
}
},
count {
heavy-atom 49,
atom-chiral 9,
atom-chiral-def 9,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}