PC-Compounds ::= {
{
id {
id cid 319846
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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36,
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47,
48,
49,
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61,
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63,
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85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99
},
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,
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c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
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c,
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c,
c,
c,
h,
h,
h,
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h,
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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,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
27,
28,
28,
28,
29,
29,
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31,
31,
32,
32,
33,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
42,
45,
45,
45,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52
},
aid2 {
16,
20,
20,
26,
24,
27,
27,
31,
17,
73,
19,
75,
22,
50,
23,
51,
25,
52,
28,
88,
41,
98,
44,
99,
43,
46,
18,
47,
48,
17,
21,
29,
18,
53,
19,
54,
20,
55,
56,
26,
36,
23,
25,
38,
27,
57,
30,
32,
58,
31,
59,
35,
60,
30,
33,
45,
61,
62,
63,
64,
65,
49,
66,
34,
41,
34,
67,
68,
42,
37,
43,
44,
69,
44,
46,
70,
71,
72,
40,
42,
43,
41,
46,
74,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
89,
90,
91,
92,
93,
94,
95,
96,
97
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
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single,
single,
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double,
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single,
single,
single,
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single,
single,
single,
single,
double,
single,
single,
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
}
},
stereo {
tetrahedral {
center 16,
above 1,
top 17,
bottom 21,
below 29,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 5,
top 16,
bottom 18,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 15,
top 17,
bottom 19,
below 54,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 6,
top 18,
bottom 20,
below 55,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 2,
bottom 19,
below 56,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 7,
top 23,
bottom 25,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 23,
above 8,
top 22,
bottom 27,
below 57,
parity any,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 30,
bottom 32,
below 58,
parity any,
type tetrahedral
},
tetrahedral {
center 25,
above 9,
top 22,
bottom 31,
below 59,
parity any,
type tetrahedral
},
tetrahedral {
center 27,
above 3,
top 4,
bottom 23,
below 60,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 10,
top 30,
bottom 33,
below 45,
parity any,
type tetrahedral
},
tetrahedral {
center 31,
above 4,
top 25,
bottom 49,
below 66,
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
},
conformers {
{
x {
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{ 123112, 10, -4 },
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{ 126125, 10, -4 }
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y {
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{ 1058, 10, -4 },
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{ -21439, 10, -4 },
{ -23709, 10, -4 },
{ -32178, 10, -4 },
{ -14672, 10, -4 },
{ -14226, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
aromatic,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
20,
21,
21,
22,
23,
24,
25,
26,
27,
28,
31,
32,
32,
34,
35,
36,
37,
39,
39,
40
},
aid2 {
29,
5,
15,
6,
1,
26,
36,
38,
8,
3,
9,
35,
3,
10,
49,
34,
41,
42,
37,
44,
44,
40,
42,
41
}
}
}
}
}
},
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 { 139, 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 5
},
{
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 '00000371F07E3C000000000000000000000000000000000000003468
D1820000120000D14000001E00000800000C7CF19807320E830006008802A05200000208002420
000088010E08C81F373686B51AA67960A7E0111FB987DBFCFFCEC100030000180000C200061000
300000000000000000'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 "23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl
-10-(3,4,5-trimethoxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-20,25-dioxahexacyc
lo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dio
ne"
},
{
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 "23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl
-10-[(3,4,5-trimethoxy-4,6-dimethyl-2-oxanyl)oxy]-20,25-dioxahexacyclo[19.3.1.
02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione"
},
{
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 "23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl
-10-(3,4,5-trimethoxy-4,6-dimethyloxan-2-yl)oxy-20,25-dioxahexacyclo[19.3.1.0<
SUP>2,19.05,18.07,16.09,14]pentacosa-2,
4,7(16),8,14,18-hexaene-6,17-dione"
},
{
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 "23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl
-10-(3,4,5-trimethoxy-4,6-dimethyloxan-2-yl)oxy-20,25-dioxahexacyclo[19.3.1.02
,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione"
},
{
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 "23-(dimethylamino)-1,12-dimethyl-4,8,12,22,24-pentakis(oxi
danyl)-10-(3,4,5-trimethoxy-4,6-dimethyl-oxan-2-yl)oxy-20,25-dioxahexacyclo[19
.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-dione"
},
{
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 "23-(dimethylamino)-4,8,12,22,24-pentahydroxy-1,12-dimethyl
-10-(3,4,5-trimethoxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-20,25-dioxahexacyc
lo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-qui
none"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C37H47NO14/c1-14-31(46-7)37(4,48-9)32(47-8)34(49-
14)50-19-13-35(2,45)12-15-10-16-21(26(41)20(15)19)27(42)22-18(39)11-17-29(23(2
2)25(16)40)51-33-28(43)24(38(5)6)30(44)36(17,3)52-33/h10-11,14,19,24,28,30-34,
39,41,43-45H,12-13H2,1-9H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NNEGMXMRXKXKMQ-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 { 9, 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 "729.29965517"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C37H47NO14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "729.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(C(O1)OC2CC(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C=C6C(=C5
C4=O)OC7C(C(C(C6(O7)C)O)N(C)C)O)O)(C)O)OC)(C)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(C(O1)OC2CC(CC3=CC4=C(C(=C23)O)C(=O)C5=C(C=C6C(=C5
C4=O)OC7C(C(C(C6(O7)C)O)N(C)C)O)O)(C)O)OC)(C)OC)OC"
},
{
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 { 203, 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 "729.29965517"
}
},
count {
heavy-atom 52,
atom-chiral 12,
atom-chiral-def 0,
atom-chiral-undef 12,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}