PC-Compounds ::= {
{
id {
id cid 62314
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
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21,
22,
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82,
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85,
86,
87,
88,
89,
90,
91,
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93,
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95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109
},
element {
o,
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,
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,
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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 {
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1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
34,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46
},
aid2 {
17,
34,
18,
35,
24,
81,
33,
95,
34,
35,
39,
103,
47,
106,
48,
107,
47,
48,
49,
108,
50,
109,
49,
50,
43,
104,
105,
18,
20,
51,
21,
52,
20,
22,
25,
53,
54,
55,
23,
27,
56,
24,
57,
58,
28,
59,
60,
26,
61,
62,
63,
64,
29,
65,
66,
67,
68,
69,
31,
70,
71,
30,
72,
73,
32,
74,
75,
40,
76,
77,
33,
78,
79,
36,
80,
37,
38,
39,
82,
83,
41,
84,
85,
42,
86,
87,
43,
88,
89,
90,
91,
44,
47,
92,
45,
48,
93,
46,
94,
49,
96,
97,
50,
98,
99,
100,
101,
102
},
order {
single,
single,
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,
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single,
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single,
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single,
single,
single,
single,
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,
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 17,
above 1,
top 18,
bottom 20,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 17,
bottom 21,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 20,
top 22,
bottom 25,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 18,
top 27,
bottom 23,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 26,
bottom 22,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 4,
top 36,
bottom 32,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 7,
top 36,
bottom 43,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 37,
top 47,
bottom 44,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 38,
top 48,
bottom 45,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 16,
top 46,
bottom 39,
below 94,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
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3,
4,
5,
6,
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9,
10,
11,
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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,
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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
},
conformers {
{
x {
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{ -332, 10, -2 },
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},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up
},
aid1 {
17,
18,
19,
21,
24,
33,
39,
41,
42,
43
},
aid2 {
1,
2,
25,
27,
3,
4,
7,
37,
38,
16
}
}
}
}
}
},
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 { 107, 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 16
},
{
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 8
},
{
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
00000081000000031012008000024000051000020001FBE6EC0E00000000000000000000000000
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 "(2S)-2-[2-[(1R,3R,5S,10R,12S,13S)-13-amino-1-[(1R,2S)-1-[(
3S)-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-5,10,12-trihydroxy-3-methyl-tetr
adecoxy]-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 "(2S)-2-[2-[(5S,6R,7R,9R,11S,16R,18S,19S)-19-amino-6-[(3S)-
3,4-dicarboxy-1-oxobutoxy]-11,16,18-trihydroxy-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 "(2S)-2-[2-[(5S,6R,7R,9R
,11S,16R,18S,19S)-19-amino-6-[(3S)-3,4-dica
rboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-oxoethyl]b
utanedioic 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 "(2S)-2-[2-[(5S,6R,7R,9R,11S,16R,18S,19S)-19-amino-6-[(3S)-
3,4-dicarboxybutanoyl]oxy-11,16,18-trihydroxy-5,9-dimethylicosan-7-yl]oxy-2-ox
oethyl]butanedioic 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 "(2S)-2-[2-[(5S,6R,7R,9R,11S,16R,18S,19S)-19-azanyl-6-[(3S)
-3-carboxy-5-oxidanyl-5-oxidanylidene-pentanoyl]oxy-5,9-dimethyl-11,16,18-tris
(oxidanyl)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 "(2S)-2-[2-[(1R,3R,5S,10R,12S,13S)-13-amino-1-[(1R,2S)-1-[(
3S)-3,4-dicarboxybutanoyl]oxy-2-methyl-hexyl]-5,10,12-trihydroxy-3-methyl-tetr
adecoxy]-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/C34H59NO15/c1-5-6-9-20(3)32(50-31(44)17-23(34(47)
48)15-29(41)42)27(49-30(43)16-22(33(45)46)14-28(39)40)13-19(2)12-24(36)10-7-8-
11-25(37)18-26(38)21(4)35/h19-27,32,36-38H,5-18,35H2,1-4H3,(H,39,40)(H,41,42)(
H,45,46)(H,47,48)/t19-,20+,21+,22+,23+,24+,25-,26+,27-,32-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UVBUBMSSQKOIBE-ZWKVXHQASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -5, 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 "721.38847018"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H59NO15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "721.8"
},
{
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)CC(CCCCC(CC(C(C)N)O)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)C[C@H](CCCC[C@H](C[C@@H]
([C@H](C)N)O)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 { 289, 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 "721.38847018"
}
},
count {
heavy-atom 50,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}