PC-Compounds ::= {
{
id {
id cid 54724360
},
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
},
element {
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,
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,
14,
15,
15,
15,
16,
16,
16,
16,
17,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
25,
25,
26,
27,
28,
29,
29,
29,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
36,
36,
37
},
aid2 {
18,
45,
19,
46,
21,
47,
23,
24,
55,
27,
56,
26,
34,
61,
35,
62,
63,
64,
65,
66,
67,
68,
69,
20,
32,
33,
35,
59,
60,
18,
19,
20,
38,
18,
21,
22,
39,
40,
23,
24,
26,
41,
25,
29,
23,
27,
28,
30,
31,
28,
30,
35,
42,
43,
44,
34,
36,
48,
49,
50,
51,
52,
53,
54,
37,
37,
57,
58
},
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,
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
}
},
stereo {
tetrahedral {
center 16,
above 18,
top 20,
bottom 19,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 18,
top 22,
bottom 21,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 17,
bottom 16,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 16,
bottom 23,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 14,
top 16,
bottom 26,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 17,
bottom 25,
below 29,
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
},
conformers {
{
x {
{ 80544, 10, -4 },
{ 71884, 10, -4 },
{ 103043, 10, -4 },
{ 80544, 10, -4 },
{ 59633, 10, -4 },
{ 98028, 10, -4 },
{ 45243, 10, -4 },
{ 1164, 10, -2 },
{ 45282, 10, -4 },
{ 81259, 10, -4 },
{ 81259, 10, -4 },
{ 81259, 10, -4 },
{ 5369, 10, -4 },
{ 6306, 10, -3 },
{ 36564, 10, -4 },
{ 71884, 10, -4 },
{ 89204, 10, -4 },
{ 80544, 10, -4 },
{ 71884, 10, -4 },
{ 62944, 10, -4 },
{ 98144, 10, -4 },
{ 89204, 10, -4 },
{ 80544, 10, -4 },
{ 62944, 10, -4 },
{ 107205, 10, -4 },
{ 53884, 10, -4 },
{ 98144, 10, -4 },
{ 53884, 10, -4 },
{ 93044, 10, -4 },
{ 107205, 10, -4 },
{ 116516, 10, -4 },
{ 54458, 10, -4 },
{ 71778, 10, -4 },
{ 116516, 10, -4 },
{ 45243, 10, -4 },
{ 125954, 10, -4 },
{ 125954, 10, -4 },
{ 79245, 10, -4 },
{ 89139, 10, -4 },
{ 75175, 10, -4 },
{ 68355, 10, -4 },
{ 98377, 10, -4 },
{ 89882, 10, -4 },
{ 87711, 10, -4 },
{ 85914, 10, -4 },
{ 67898, 10, -4 },
{ 99881, 10, -4 },
{ 116444, 10, -4 },
{ 5762, 10, -3 },
{ 49125, 10, -4 },
{ 51296, 10, -4 },
{ 74815, 10, -4 },
{ 77182, 10, -4 },
{ 6874, 10, -3 },
{ 53541, 10, -4 },
{ 103361, 10, -4 },
{ 131311, 10, -4 },
{ 131311, 10, -4 },
{ 31206, 10, -4 },
{ 3654, 10, -3 },
{ 121734, 10, -4 },
{ 86628, 10, -4 },
{ 75889, 10, -4 },
{ 86628, 10, -4 },
{ 75889, 10, -4 },
{ 86628, 10, -4 },
{ 75889, 10, -4 },
{ 10739, 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 },
{ 126353, 10, -4 },
{ 100769, 10, -4 },
{ 75185, 10, -4 },
{ 63177, 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 },
{ 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 },
{ 129453, 10, -4 },
{ 129453, 10, -4 },
{ 103869, 10, -4 },
{ 103869, 10, -4 },
{ 78285, 10, -4 },
{ 78285, 10, -4 },
{ 66277, 10, -4 },
{ 66277, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
20,
21,
25,
25,
30,
31,
34,
36
},
aid2 {
38,
39,
1,
2,
14,
3,
30,
31,
34,
36,
37,
37
}
}
}
}
}
},
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 { 1, 10, 3 }
},
{
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 14
},
{
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 2
},
{
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 '00000371F07B3C000000000000000000000000000000000000003060
81000000000000810000001E00100800000D7CE198063206834002008802A15210028200002020
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;te
trahydrate"
},
{
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;te
trahydrate"
},
{
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;tetrahydrate"
},
{
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;te
trahydrate"
},
{
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;tetrahydrate"
},
{
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
etrahydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H24N2O9.4H2O/c1-21(32)7-5-4-6-8(25)9(7)15(26)1
0-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;;;;/h4-6,
12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);4*1H2/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 "DLNJDDVILHBIOT-ODQZHCRPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.19043908"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H32N2O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "532.5"
},
{
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.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.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 { 206, 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 "532.19043908"
}
},
count {
heavy-atom 37,
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 5,
tautomers -1
}
}
}