PC-Compounds ::= {
{
id {
id cid 54720709
},
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
},
element {
na,
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
},
charge {
{
aid 1,
value 1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
24,
24,
25,
26,
27,
28,
28,
28,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
35,
35,
36
},
aid2 {
17,
44,
18,
45,
20,
46,
22,
23,
54,
26,
55,
25,
33,
60,
34,
61,
62,
63,
64,
19,
31,
32,
34,
58,
59,
17,
18,
19,
37,
17,
20,
21,
38,
39,
22,
23,
25,
40,
24,
28,
22,
26,
27,
29,
30,
27,
29,
34,
41,
42,
43,
33,
35,
47,
48,
49,
50,
51,
52,
53,
36,
36,
56,
57
},
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,
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 15,
above 17,
top 19,
bottom 18,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 17,
top 21,
bottom 20,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 15,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 15,
bottom 22,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 13,
top 15,
bottom 25,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 16,
bottom 24,
below 28,
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
},
conformers {
{
x {
{ 0, 10, 0 },
{ 74922, 10, -4 },
{ 66262, 10, -4 },
{ 97422, 10, -4 },
{ 74922, 10, -4 },
{ 54011, 10, -4 },
{ 92406, 10, -4 },
{ 39621, 10, -4 },
{ 110779, 10, -4 },
{ 3966, 10, -3 },
{ 75637, 10, -4 },
{ 75637, 10, -4 },
{ 57438, 10, -4 },
{ 30942, 10, -4 },
{ 66262, 10, -4 },
{ 83583, 10, -4 },
{ 74922, 10, -4 },
{ 66262, 10, -4 },
{ 57323, 10, -4 },
{ 92522, 10, -4 },
{ 83583, 10, -4 },
{ 74922, 10, -4 },
{ 57323, 10, -4 },
{ 101583, 10, -4 },
{ 48262, 10, -4 },
{ 92522, 10, -4 },
{ 48262, 10, -4 },
{ 87422, 10, -4 },
{ 101583, 10, -4 },
{ 110894, 10, -4 },
{ 48836, 10, -4 },
{ 66156, 10, -4 },
{ 110894, 10, -4 },
{ 39621, 10, -4 },
{ 120332, 10, -4 },
{ 120332, 10, -4 },
{ 66328, 10, -4 },
{ 90976, 10, -4 },
{ 80292, 10, -4 },
{ 62733, 10, -4 },
{ 92755, 10, -4 },
{ 8426, 10, -3 },
{ 82089, 10, -4 },
{ 80292, 10, -4 },
{ 62276, 10, -4 },
{ 9426, 10, -3 },
{ 110823, 10, -4 },
{ 51998, 10, -4 },
{ 43503, 10, -4 },
{ 45674, 10, -4 },
{ 69194, 10, -4 },
{ 71561, 10, -4 },
{ 63118, 10, -4 },
{ 47919, 10, -4 },
{ 97739, 10, -4 },
{ 125689, 10, -4 },
{ 125689, 10, -4 },
{ 25584, 10, -4 },
{ 30918, 10, -4 },
{ 116112, 10, -4 },
{ 81006, 10, -4 },
{ 70268, 10, -4 },
{ 81006, 10, -4 },
{ 70268, 10, -4 }
},
y {
{ 50384, 10, -4 },
{ 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 },
{ 75185, 10, -4 },
{ 100769, 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 },
{ 37438, 10, -4 },
{ 24745, 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 },
{ 78285, 10, -4 },
{ 78285, 10, -4 },
{ 103869, 10, -4 },
{ 103869, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
16,
17,
18,
19,
20,
24,
24,
29,
30,
33,
35
},
aid2 {
37,
38,
2,
3,
13,
4,
29,
30,
33,
35,
36,
36
}
}
}
}
}
},
charge 1,
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 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 9
},
{
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 '00000371E07B3C200000000000000000000000000000000000003060
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 "sodium;(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-carboxa
mide;dihydrate"
},
{
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 "sodium;(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-carboxa
mide;dihydrate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(4S,4aR,5S,5a
R,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-h
exahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-c
arboxamide;dihydrate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(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-carboxa
mide;dihydrate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-
1,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydro
tetracene-2-carboxamide;dihydrate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "sodium;(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-carbox
amide;dihydrate"
},
{
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.Na.2H2O/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;;;/h4-
6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);;2*1H2/q;+1;;/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 "CNTUZPNPDDSCNM-QLIALXNNSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "519.15907900"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H28N2NaO11+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "519.5"
},
{
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.[Na+]"
},
{
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.[Na+]"
},
{
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 { 204, 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 "519.15907900"
}
},
count {
heavy-atom 36,
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 4,
tautomers -1
}
}
}