PC-Compounds ::= {
{
id {
id cid 54747610
},
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
},
element {
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,
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,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
18,
19,
19,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
26,
27,
27,
28,
29,
30,
31,
31,
31,
32,
33,
33,
34,
34,
34,
35,
35,
35,
36,
38,
38,
39,
40,
40,
40,
41,
41
},
aid2 {
20,
51,
21,
52,
23,
53,
25,
26,
61,
29,
62,
28,
36,
67,
37,
40,
70,
41,
71,
42,
72,
43,
73,
42,
43,
22,
34,
35,
37,
65,
66,
20,
21,
22,
44,
20,
23,
24,
45,
46,
25,
26,
28,
47,
27,
31,
25,
29,
30,
32,
33,
30,
32,
37,
48,
49,
50,
36,
38,
54,
55,
56,
57,
58,
59,
60,
39,
39,
63,
64,
41,
42,
68,
43,
69
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
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
}
},
stereo {
tetrahedral {
center 18,
above 20,
top 22,
bottom 21,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 20,
top 24,
bottom 23,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 19,
bottom 18,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 18,
bottom 25,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 16,
top 18,
bottom 28,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 19,
bottom 27,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 10,
top 41,
bottom 42,
below 68,
parity any,
type tetrahedral
},
tetrahedral {
center 41,
above 11,
top 40,
bottom 43,
below 69,
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
},
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 },
{ 45723, 10, -4 },
{ 54383, 10, -4 },
{ 28402, 10, -4 },
{ 71703, 10, -4 },
{ 37062, 10, -4 },
{ 63043, 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 },
{ 45723, 10, -4 },
{ 54383, 10, -4 },
{ 37062, 10, -4 },
{ 63043, 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 },
{ 51092, 10, -4 },
{ 59752, 10, -4 },
{ 40353, 10, -4 },
{ 59752, 10, -4 },
{ 23033, 10, -4 },
{ 77073, 10, -4 }
},
y {
{ 95512, 10, -4 },
{ 60512, 10, -4 },
{ 94577, 10, -4 },
{ 55512, 10, -4 },
{ 5573, 10, -3 },
{ 55166, 10, -4 },
{ 85754, 10, -4 },
{ 54736, 10, -4 },
{ 55271, 10, -4 },
{ 31, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 31, 10, -2 },
{ 95858, 10, -4 },
{ 70238, 10, -4 },
{ 80512, 10, -4 },
{ 80512, 10, -4 },
{ 85512, 10, -4 },
{ 70512, 10, -4 },
{ 85859, 10, -4 },
{ 85859, 10, -4 },
{ 70512, 10, -4 },
{ 65512, 10, -4 },
{ 65166, 10, -4 },
{ 80721, 10, -4 },
{ 80721, 10, -4 },
{ 65166, 10, -4 },
{ 70304, 10, -4 },
{ 94461, 10, -4 },
{ 70304, 10, -4 },
{ 8629, 10, -3 },
{ 100958, 10, -4 },
{ 100758, 10, -4 },
{ 64735, 10, -4 },
{ 65271, 10, -4 },
{ 80937, 10, -4 },
{ 70088, 10, -4 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 89012, 10, -4 },
{ 76319, 10, -4 },
{ 88612, 10, -4 },
{ 89011, 10, -4 },
{ 97623, 10, -4 },
{ 99794, 10, -4 },
{ 91299, 10, -4 },
{ 98612, 10, -4 },
{ 55763, 10, -4 },
{ 9991, 10, -3 },
{ 92489, 10, -4 },
{ 106291, 10, -4 },
{ 10412, 10, -3 },
{ 95625, 10, -4 },
{ 95353, 10, -4 },
{ 103796, 10, -4 },
{ 106163, 10, -4 },
{ 54582, 10, -4 },
{ 52005, 10, -4 },
{ 84058, 10, -4 },
{ 66967, 10, -4 },
{ 67117, 10, -4 },
{ 76438, 10, -4 },
{ 51574, 10, -4 },
{ 1, 10, 0 },
{ 212, 10, -2 },
{ 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,
wavy,
wavy
},
aid1 {
18,
19,
20,
21,
22,
23,
27,
27,
32,
33,
36,
38,
40,
41
},
aid2 {
44,
45,
1,
2,
16,
3,
32,
33,
36,
38,
39,
39,
10,
11
}
}
}
}
}
},
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 16
},
{
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 11
},
{
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,
3-dihydroxybutanedioic 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,
3-dihydroxybutanedioic 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;2,3-dihydroxybutanedioic 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,
3-dihydroxybutanedioic 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;2,3-bis(oxidanyl)butanedioic 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;t
artaric 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.C4H6O6/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;5-1(3(7
)8)2(6)4(9)10/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);1-2,5-6H,(H,7,
8)(H,9,10)/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 "RCXUVXZBRZPUEE-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 "610.16461825"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H30N2O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "610.5"
},
{
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)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)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 { 317, 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 "610.16461825"
}
},
count {
heavy-atom 43,
atom-chiral 8,
atom-chiral-def 6,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}