PC-Compounds ::= {
{
id {
id cid 54747613
},
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
},
element {
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,
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,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
17,
18,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
26,
26,
27,
28,
29,
30,
30,
30,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
37,
37,
38,
39,
39,
39,
40,
40,
40
},
aid2 {
19,
50,
20,
51,
22,
52,
24,
25,
60,
28,
61,
27,
35,
66,
36,
39,
70,
41,
71,
42,
72,
41,
42,
21,
33,
34,
36,
64,
65,
19,
20,
21,
43,
19,
22,
23,
44,
45,
24,
25,
27,
46,
26,
30,
24,
28,
29,
31,
32,
29,
31,
36,
47,
48,
49,
35,
37,
53,
54,
55,
56,
57,
58,
59,
38,
38,
62,
63,
40,
41,
67,
42,
68,
69
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
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,
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
}
},
stereo {
tetrahedral {
center 17,
above 19,
top 21,
bottom 20,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 19,
top 23,
bottom 22,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 18,
bottom 17,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 17,
bottom 24,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 15,
top 17,
bottom 27,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 3,
top 18,
bottom 26,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 10,
top 40,
bottom 41,
below 67,
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
},
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 },
{ 71703, 10, -4 },
{ 28402, 10, -4 },
{ 63043, 10, -4 },
{ 37062, 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 },
{ 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 },
{ 49708, 10, -4 },
{ 41737, 10, -4 },
{ 49013, 10, -4 },
{ 77073, 10, -4 },
{ 23033, 10, -4 }
},
y {
{ 92421, 10, -4 },
{ 57421, 10, -4 },
{ 91485, 10, -4 },
{ 52421, 10, -4 },
{ 52638, 10, -4 },
{ 52075, 10, -4 },
{ 82662, 10, -4 },
{ 51644, 10, -4 },
{ 5218, 10, -3 },
{ 31, 10, -2 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 31, 10, -2 },
{ 92767, 10, -4 },
{ 67146, 10, -4 },
{ 77421, 10, -4 },
{ 77421, 10, -4 },
{ 82421, 10, -4 },
{ 67421, 10, -4 },
{ 82768, 10, -4 },
{ 82768, 10, -4 },
{ 67421, 10, -4 },
{ 62421, 10, -4 },
{ 62074, 10, -4 },
{ 77629, 10, -4 },
{ 77629, 10, -4 },
{ 62074, 10, -4 },
{ 67213, 10, -4 },
{ 91369, 10, -4 },
{ 67213, 10, -4 },
{ 83198, 10, -4 },
{ 97867, 10, -4 },
{ 97666, 10, -4 },
{ 61644, 10, -4 },
{ 6218, 10, -3 },
{ 77846, 10, -4 },
{ 66996, 10, -4 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 85921, 10, -4 },
{ 73228, 10, -4 },
{ 85521, 10, -4 },
{ 85919, 10, -4 },
{ 94531, 10, -4 },
{ 96703, 10, -4 },
{ 88208, 10, -4 },
{ 95521, 10, -4 },
{ 52672, 10, -4 },
{ 96818, 10, -4 },
{ 89398, 10, -4 },
{ 1032, 10, -2 },
{ 101029, 10, -4 },
{ 92534, 10, -4 },
{ 92262, 10, -4 },
{ 100704, 10, -4 },
{ 103071, 10, -4 },
{ 51491, 10, -4 },
{ 48913, 10, -4 },
{ 80967, 10, -4 },
{ 63875, 10, -4 },
{ 64025, 10, -4 },
{ 73346, 10, -4 },
{ 48482, 10, -4 },
{ 1, 10, 0 },
{ 22849, 10, -4 },
{ 22849, 10, -4 },
{ 0, 10, 0 },
{ 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,
wavy
},
aid1 {
17,
18,
19,
20,
21,
22,
26,
26,
31,
32,
35,
37,
39
},
aid2 {
43,
44,
1,
2,
15,
3,
31,
32,
35,
37,
38,
38,
10
}
}
}
}
}
},
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 { 113, 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 15
},
{
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 10
},
{
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 5
},
{
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 '00000371E07B3C000000000000000000000000000000000000003060
81000000000000810000001E00100800000D7CE19806320E834002008802A1D218028200002020
00088801CE08C809373E8A913284700027E011099907FFFEF7AE8000010000180000C000061000
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-
hydroxybutanedioic 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-
hydroxybutanedioic 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;2-hydroxybutanedioic 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-
hydroxybutanedioic 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;2-oxidanylbutanedioic 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;m
alic 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.C4H6O5/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;5-2(4(8
)9)1-3(6)7/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);2,5H,1H2,(H,6,7)(
H,8,9)/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 "OUXVJGXIWJAGIP-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 "594.16970364"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H30N2O14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "594.5"
},
{
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(=O)O)O)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 "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(C(=O)O)O)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 { 297, 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 "594.16970364"
}
},
count {
heavy-atom 42,
atom-chiral 7,
atom-chiral-def 6,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}