PC-Compounds ::= {
{
id {
id cid 54725823
},
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
},
element {
ca,
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
},
charge {
{
aid 1,
value 2
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
22,
23,
24,
25,
26,
26,
26,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
33,
33,
34
},
aid2 {
15,
42,
16,
43,
18,
44,
20,
23,
52,
24,
53,
21,
31,
58,
32,
17,
29,
30,
32,
56,
57,
15,
16,
17,
35,
15,
18,
19,
36,
37,
20,
21,
23,
38,
22,
26,
20,
24,
25,
27,
28,
25,
27,
32,
39,
40,
41,
31,
33,
45,
46,
47,
48,
49,
50,
51,
34,
34,
54,
55
},
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,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 15,
top 17,
bottom 16,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 15,
top 19,
bottom 18,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 14,
bottom 13,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 13,
bottom 20,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 11,
top 13,
bottom 23,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 14,
bottom 22,
below 26,
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
},
conformers {
{
x {
{ 47494, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 71837, 10, -4 },
{ 49338, 10, -4 },
{ 14037, 10, -4 },
{ 66822, 10, -4 },
{ 26839, 10, -4 },
{ 85194, 10, -4 },
{ 14075, 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 },
{ 40743, 10, -4 },
{ 65392, 10, -4 },
{ 54708, 10, -4 },
{ 37149, 10, -4 },
{ 67171, 10, -4 },
{ 58676, 10, -4 },
{ 56505, 10, -4 },
{ 54708, 10, -4 },
{ 37578, 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 },
{ 8656, 10, -4 },
{ 72155, 10, -4 },
{ 100105, 10, -4 },
{ 100105, 10, -4 },
{ 0, 10, 0 },
{ 5333, 10, -4 },
{ 90528, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 69523, 10, -4 },
{ 34523, 10, -4 },
{ 68587, 10, -4 },
{ 29523, 10, -4 },
{ 59764, 10, -4 },
{ 29177, 10, -4 },
{ 30459, 10, -4 },
{ 28746, 10, -4 },
{ 29281, 10, -4 },
{ 69869, 10, -4 },
{ 44248, 10, -4 },
{ 54523, 10, -4 },
{ 54523, 10, -4 },
{ 59523, 10, -4 },
{ 44523, 10, -4 },
{ 59869, 10, -4 },
{ 59869, 10, -4 },
{ 44523, 10, -4 },
{ 39523, 10, -4 },
{ 39176, 10, -4 },
{ 54731, 10, -4 },
{ 54731, 10, -4 },
{ 39176, 10, -4 },
{ 44315, 10, -4 },
{ 68471, 10, -4 },
{ 44315, 10, -4 },
{ 603, 10, -2 },
{ 74968, 10, -4 },
{ 74768, 10, -4 },
{ 38745, 10, -4 },
{ 39281, 10, -4 },
{ 54948, 10, -4 },
{ 44098, 10, -4 },
{ 63022, 10, -4 },
{ 5033, 10, -3 },
{ 62623, 10, -4 },
{ 62897, 10, -4 },
{ 71633, 10, -4 },
{ 73804, 10, -4 },
{ 65309, 10, -4 },
{ 72623, 10, -4 },
{ 29154, 10, -4 },
{ 7392, 10, -3 },
{ 665, 10, -2 },
{ 80302, 10, -4 },
{ 7813, 10, -3 },
{ 69635, 10, -4 },
{ 69363, 10, -4 },
{ 77806, 10, -4 },
{ 80173, 10, -4 },
{ 56685, 10, -4 },
{ 26015, 10, -4 },
{ 58068, 10, -4 },
{ 40977, 10, -4 },
{ 41127, 10, -4 },
{ 50448, 10, -4 },
{ 25584, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
17,
18,
22,
22,
27,
28,
31,
33
},
aid2 {
35,
36,
2,
3,
11,
4,
27,
28,
31,
33,
34,
34
}
}
}
}
}
},
charge 2,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 10
},
{
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 7
},
{
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 '00000371E07B3C000000080000000000000000000000000000003060
81000000000000810000001E00100800000D7CE198063206834002008802A15210028200002020
000888014E08C80A373A8A911284700027C011189907FEFFF7AE8000010000180000C000061000
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 "calcium;(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10
,11,12a-hexahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbox
amide"
},
{
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 "calcium;(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10
,11,12a-hexahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbox
amide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10,11,12a-
hexahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-
carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10
,11,12a-hexahydroxy-6-methyl-1,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbox
amide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-6-methyl
-3,5,6,10,11,12a-hexakis(oxidanyl)-1,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydr
otetracene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(4S,4aR,5S,5aR,6S,12aS)-4-(dimethylamino)-3,5,6,10
,11,12a-hexahydroxy-1,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carbo
xamide"
},
{
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.Ca/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;/h4-6,12-14
,17,25-28,32-33H,1-3H3,(H2,23,31);/q;+2/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 "CCFGOLKSGSALAN-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 "500.1107712"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H24CaN2O9+2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "500.5"
},
{
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(=C(C(=O)C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)C(=O)
N)O)N(C)C)O)O.[Ca+2]"
},
{
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(=C(C(=O)[C@]3(C(=O)C2=
C(C4=C1C=CC=C4O)O)O)C(=O)N)O)N(C)C)O)O.[Ca+2]"
},
{
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 { 202, 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 "500.1107712"
}
},
count {
heavy-atom 34,
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 2,
tautomers -1
}
}
}