PC-Compounds ::= {
{
id {
id cid 54747609
},
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
},
element {
o,
o,
o,
o,
o,
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,
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,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
19,
20,
20,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
27,
28,
28,
29,
30,
31,
32,
32,
32,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
39,
39,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45
},
aid2 {
21,
54,
22,
55,
24,
56,
26,
27,
64,
30,
65,
29,
37,
70,
38,
41,
77,
42,
78,
43,
79,
44,
80,
45,
81,
46,
82,
46,
23,
35,
36,
38,
68,
69,
21,
22,
23,
47,
21,
24,
25,
48,
49,
26,
27,
29,
50,
28,
32,
26,
30,
31,
33,
34,
31,
33,
38,
51,
52,
53,
37,
39,
57,
58,
59,
60,
61,
62,
63,
40,
40,
66,
67,
42,
43,
71,
44,
72,
45,
73,
46,
74,
75,
76
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 19,
above 21,
top 23,
bottom 22,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 21,
top 25,
bottom 24,
below 48,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 20,
bottom 19,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 19,
bottom 26,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 17,
top 19,
bottom 29,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 20,
bottom 28,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 10,
top 42,
bottom 43,
below 71,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 11,
top 41,
bottom 44,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 12,
top 41,
bottom 45,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 13,
top 46,
bottom 42,
below 74,
parity counterclockwise,
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
},
conformers {
{
x {
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 71837, 10, -4 },
{ 49338, 10, -4 },
{ 28427, 10, -4 },
{ 66822, 10, -4 },
{ 14037, 10, -4 },
{ 85194, 10, -4 },
{ 14075, 10, -4 },
{ 54383, 10, -4 },
{ 45723, 10, -4 },
{ 63043, 10, -4 },
{ 37062, 10, -4 },
{ 80364, 10, -4 },
{ 19742, 10, -4 },
{ 28402, 10, -4 },
{ 31854, 10, -4 },
{ 5357, 10, -4 },
{ 40678, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 31738, 10, -4 },
{ 66938, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 31738, 10, -4 },
{ 75998, 10, -4 },
{ 22678, 10, -4 },
{ 66938, 10, -4 },
{ 22678, 10, -4 },
{ 61838, 10, -4 },
{ 75998, 10, -4 },
{ 8531, 10, -3 },
{ 23252, 10, -4 },
{ 40572, 10, -4 },
{ 8531, 10, -3 },
{ 14037, 10, -4 },
{ 94748, 10, -4 },
{ 94748, 10, -4 },
{ 54383, 10, -4 },
{ 45723, 10, -4 },
{ 63043, 10, -4 },
{ 37062, 10, -4 },
{ 71703, 10, -4 },
{ 28402, 10, -4 },
{ 40743, 10, -4 },
{ 65392, 10, -4 },
{ 54708, 10, -4 },
{ 26399, 10, -4 },
{ 67171, 10, -4 },
{ 58676, 10, -4 },
{ 56505, 10, -4 },
{ 54708, 10, -4 },
{ 36692, 10, -4 },
{ 68675, 10, -4 },
{ 85238, 10, -4 },
{ 26414, 10, -4 },
{ 17919, 10, -4 },
{ 2009, 10, -3 },
{ 43609, 10, -4 },
{ 45976, 10, -4 },
{ 37534, 10, -4 },
{ 22335, 10, -4 },
{ 72155, 10, -4 },
{ 100105, 10, -4 },
{ 100105, 10, -4 },
{ 0, 10, 0 },
{ 5333, 10, -4 },
{ 90528, 10, -4 },
{ 59752, 10, -4 },
{ 51092, 10, -4 },
{ 57674, 10, -4 },
{ 42432, 10, -4 },
{ 75688, 10, -4 },
{ 67718, 10, -4 },
{ 59752, 10, -4 },
{ 40353, 10, -4 },
{ 68412, 10, -4 },
{ 31693, 10, -4 },
{ 85733, 10, -4 },
{ 14372, 10, -4 }
},
y {
{ 95489, 10, -4 },
{ 60489, 10, -4 },
{ 94553, 10, -4 },
{ 55489, 10, -4 },
{ 55707, 10, -4 },
{ 55143, 10, -4 },
{ 85731, 10, -4 },
{ 54712, 10, -4 },
{ 55248, 10, -4 },
{ 281, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 31, 10, -2 },
{ 95835, 10, -4 },
{ 70214, 10, -4 },
{ 80489, 10, -4 },
{ 80489, 10, -4 },
{ 85489, 10, -4 },
{ 70489, 10, -4 },
{ 85836, 10, -4 },
{ 85836, 10, -4 },
{ 70489, 10, -4 },
{ 65489, 10, -4 },
{ 65142, 10, -4 },
{ 80697, 10, -4 },
{ 80697, 10, -4 },
{ 65142, 10, -4 },
{ 70281, 10, -4 },
{ 94438, 10, -4 },
{ 70281, 10, -4 },
{ 86266, 10, -4 },
{ 100935, 10, -4 },
{ 100735, 10, -4 },
{ 64712, 10, -4 },
{ 65248, 10, -4 },
{ 80914, 10, -4 },
{ 70064, 10, -4 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 88989, 10, -4 },
{ 76296, 10, -4 },
{ 88589, 10, -4 },
{ 88987, 10, -4 },
{ 97599, 10, -4 },
{ 99771, 10, -4 },
{ 91276, 10, -4 },
{ 98589, 10, -4 },
{ 5574, 10, -3 },
{ 99886, 10, -4 },
{ 92466, 10, -4 },
{ 106268, 10, -4 },
{ 104097, 10, -4 },
{ 95602, 10, -4 },
{ 9533, 10, -3 },
{ 103772, 10, -4 },
{ 106139, 10, -4 },
{ 54559, 10, -4 },
{ 51981, 10, -4 },
{ 84035, 10, -4 },
{ 66943, 10, -4 },
{ 67094, 10, -4 },
{ 76414, 10, -4 },
{ 5155, 10, -3 },
{ 212, 10, -2 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 212, 10, -2 },
{ 22849, 10, -4 },
{ 22849, 10, -4 },
{ 312, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 312, 10, -2 },
{ 162, 10, -2 },
{ 15, 10, -1 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
19,
20,
21,
22,
23,
24,
28,
28,
33,
34,
37,
39,
41,
42,
43,
44
},
aid2 {
47,
48,
1,
2,
17,
3,
33,
34,
37,
39,
40,
40,
10,
11,
12,
13
}
}
}
}
}
},
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 { 117, 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 17
},
{
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 13
},
{
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 7
},
{
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 '00000371F07B3E000000000000000000000000000000000000003060
81000000000000810000001E00100800000D7CE19806320E834002008802A1D218028200002020
00088801CE08C809373E8A913284700027E011099907FEFEF7EE8000010000180000C000061000
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;(2
R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic 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;(2
R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic 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;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic
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;(2
R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic 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;(2R,3S,4R,5R)-2,3,4,5,6-pentakis(oxidanyl)hexanoic 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;(
2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic 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.C6H12O7/c1-21(32)7-5-4-6-8(25)9(7)15(2
6)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;7-1-2(
8)3(9)4(10)5(11)6(12)13/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);2-5,
7-11H,1H2,(H,12,13)/t12-,13-,14+,17+,21-,22+;2-,3-,4+,5-/m11/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RADYSMSYBJQYCF-VVYXSEIISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "656.20648306"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C28H36N2O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "656.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=
O)N)N(C)C)O)O.C(C(C(C(C(C(=O)O)O)O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "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.C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O
)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 { 34, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "656.20648306"
}
},
count {
heavy-atom 46,
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 2,
tautomers -1
}
}
}