PC-Compounds ::= {
{
id {
id cid 69780643
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
22,
23,
23,
24,
25,
26,
27,
27,
27,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
34,
34,
35,
36,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46
},
aid2 {
16,
55,
17,
56,
19,
57,
21,
22,
65,
25,
66,
24,
32,
71,
33,
47,
95,
47,
18,
30,
31,
33,
69,
70,
16,
17,
18,
48,
16,
19,
20,
49,
50,
21,
22,
24,
51,
23,
27,
21,
25,
26,
28,
29,
26,
28,
33,
52,
53,
54,
32,
34,
58,
59,
60,
61,
62,
63,
64,
35,
35,
67,
68,
37,
38,
72,
73,
39,
74,
75,
40,
76,
77,
41,
78,
79,
42,
80,
81,
43,
82,
83,
44,
84,
85,
45,
86,
87,
46,
88,
89,
47,
90,
91,
92,
93,
94
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
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,
double,
double,
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,
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 14,
above 16,
top 18,
bottom 17,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 16,
top 20,
bottom 19,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 1,
top 15,
bottom 14,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 14,
bottom 21,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 12,
top 14,
bottom 24,
below 51,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 15,
bottom 23,
below 27,
parity clockwise,
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
},
conformers {
{
x {
{ 56616, 10, -4 },
{ 47956, 10, -4 },
{ 79116, 10, -4 },
{ 56616, 10, -4 },
{ 35705, 10, -4 },
{ 741, 10, -2 },
{ 21315, 10, -4 },
{ 92473, 10, -4 },
{ 21354, 10, -4 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 39132, 10, -4 },
{ 12636, 10, -4 },
{ 47956, 10, -4 },
{ 65277, 10, -4 },
{ 56616, 10, -4 },
{ 47956, 10, -4 },
{ 39017, 10, -4 },
{ 74216, 10, -4 },
{ 65277, 10, -4 },
{ 56616, 10, -4 },
{ 39017, 10, -4 },
{ 83277, 10, -4 },
{ 29956, 10, -4 },
{ 74216, 10, -4 },
{ 29956, 10, -4 },
{ 69116, 10, -4 },
{ 83277, 10, -4 },
{ 92588, 10, -4 },
{ 3053, 10, -3 },
{ 4785, 10, -3 },
{ 92588, 10, -4 },
{ 21315, 10, -4 },
{ 102026, 10, -4 },
{ 102026, 10, -4 },
{ 65991, 10, -4 },
{ 57331, 10, -4 },
{ 74651, 10, -4 },
{ 48671, 10, -4 },
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{ 4001, 10, -3 },
{ 91972, 10, -4 },
{ 3135, 10, -3 },
{ 100632, 10, -4 },
{ 2269, 10, -3 },
{ 109292, 10, -4 },
{ 1403, 10, -3 },
{ 55317, 10, -4 },
{ 65211, 10, -4 },
{ 51247, 10, -4 },
{ 44427, 10, -4 },
{ 74449, 10, -4 },
{ 65954, 10, -4 },
{ 63783, 10, -4 },
{ 61986, 10, -4 },
{ 4397, 10, -3 },
{ 75954, 10, -4 },
{ 92517, 10, -4 },
{ 33692, 10, -4 },
{ 25197, 10, -4 },
{ 27369, 10, -4 },
{ 50888, 10, -4 },
{ 53255, 10, -4 },
{ 44812, 10, -4 },
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{ 107383, 10, -4 },
{ 107383, 10, -4 },
{ 7278, 10, -4 },
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{ 61316, 10, -4 },
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{ 70666, 10, -4 },
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{ 52656, 10, -4 },
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{ 95957, 10, -4 },
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{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 96647, 10, -4 },
{ 104617, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 112392, 10, -4 },
{ 114662, 10, -4 },
{ 106192, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 43939, 10, -4 },
{ 8939, 10, -4 },
{ 43003, 10, -4 },
{ 3939, 10, -4 },
{ 4156, 10, -4 },
{ 3593, 10, -4 },
{ 3418, 10, -3 },
{ 3162, 10, -4 },
{ 3697, 10, -4 },
{ 90061, 10, -4 },
{ 75061, 10, -4 },
{ 44284, 10, -4 },
{ 18664, 10, -4 },
{ 28939, 10, -4 },
{ 28939, 10, -4 },
{ 33939, 10, -4 },
{ 18939, 10, -4 },
{ 34285, 10, -4 },
{ 34285, 10, -4 },
{ 18939, 10, -4 },
{ 13939, 10, -4 },
{ 13592, 10, -4 },
{ 29147, 10, -4 },
{ 29147, 10, -4 },
{ 13592, 10, -4 },
{ 1873, 10, -3 },
{ 42887, 10, -4 },
{ 1873, 10, -3 },
{ 34716, 10, -4 },
{ 49384, 10, -4 },
{ 49184, 10, -4 },
{ 13161, 10, -4 },
{ 13697, 10, -4 },
{ 29364, 10, -4 },
{ 18514, 10, -4 },
{ 85061, 10, -4 },
{ 90061, 10, -4 },
{ 90061, 10, -4 },
{ 85061, 10, -4 },
{ 85061, 10, -4 },
{ 90061, 10, -4 },
{ 90061, 10, -4 },
{ 85061, 10, -4 },
{ 85061, 10, -4 },
{ 90061, 10, -4 },
{ 90061, 10, -4 },
{ 85061, 10, -4 },
{ 24689, 10, -4 },
{ 37438, 10, -4 },
{ 37039, 10, -4 },
{ 37312, 10, -4 },
{ 46049, 10, -4 },
{ 4822, 10, -3 },
{ 39725, 10, -4 },
{ 47039, 10, -4 },
{ 4189, 10, -4 },
{ 48336, 10, -4 },
{ 40916, 10, -4 },
{ 54718, 10, -4 },
{ 52546, 10, -4 },
{ 44051, 10, -4 },
{ 43779, 10, -4 },
{ 52222, 10, -4 },
{ 54589, 10, -4 },
{ 3009, 10, -4 },
{ 431, 10, -4 },
{ 32484, 10, -4 },
{ 15393, 10, -4 },
{ 15543, 10, -4 },
{ 24864, 10, -4 },
{ 0, 10, 0 },
{ 80311, 10, -4 },
{ 80311, 10, -4 },
{ 9481, 10, -3 },
{ 9481, 10, -3 },
{ 9481, 10, -3 },
{ 9481, 10, -3 },
{ 80311, 10, -4 },
{ 80311, 10, -4 },
{ 80311, 10, -4 },
{ 80311, 10, -4 },
{ 9481, 10, -3 },
{ 9481, 10, -3 },
{ 9481, 10, -3 },
{ 9481, 10, -3 },
{ 80311, 10, -4 },
{ 80311, 10, -4 },
{ 80311, 10, -4 },
{ 80311, 10, -4 },
{ 9481, 10, -3 },
{ 9481, 10, -3 },
{ 84692, 10, -4 },
{ 93161, 10, -4 },
{ 9543, 10, -3 },
{ 86961, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
16,
17,
18,
19,
23,
23,
28,
29,
32,
34
},
aid2 {
48,
49,
1,
2,
12,
3,
28,
29,
32,
34,
35,
35
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 114, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 12
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 12
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07F3C000000000000000000000000000000000000003060
81000000000000810000001E00100800000D7CE19806320E834002008802A1D218028200002020
00088801CE08C809373E8A913284700027E011099907FEFEF7AE8000010000180000C000061000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;do
decanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;do
decanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6
S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydr
oxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxam
ide;dodecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;do
decanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,1
0,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetrace
ne-2-carboxamide;dodecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;l
auric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H24N2O9.C12H24O2/c1-21(32)7-5-4-6-8(25)9(7)15(
26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;1-2-3
-4-5-6-7-8-9-10-11-12(13)14/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);
2-11H2,1H3,(H,13,14)/t12-,13-,14+,17+,21-,22+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UVHCRBRCZYYCBZ-IFLJXUKPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "660.32581035"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C34H48N2O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "660.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCC(=O)O.CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1
C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCCCCCCC(=O)O.C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C
(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 239, 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 "660.32581035"
}
},
count {
heavy-atom 47,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}