PC-Compounds ::= {
{
id {
id cid 54724349
},
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
},
element {
ca,
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
},
charge {
{
aid 1,
value 2
},
{
aid 2,
value 2
},
{
aid 7,
value -1
},
{
aid 9,
value -1
}
}
},
bonds {
aid1 {
3,
3,
4,
4,
5,
5,
6,
7,
8,
9,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
14,
15,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
22,
23,
23,
24,
25,
26,
26,
26,
27,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
34,
34,
35
},
aid2 {
16,
43,
17,
44,
19,
45,
21,
22,
24,
25,
32,
57,
33,
18,
30,
31,
33,
55,
56,
16,
17,
18,
36,
16,
19,
20,
37,
38,
21,
22,
24,
39,
23,
26,
21,
25,
27,
28,
29,
27,
28,
40,
41,
42,
33,
32,
34,
46,
47,
48,
49,
50,
51,
52,
35,
35,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
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,
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 14,
above 16,
top 18,
bottom 17,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 16,
top 20,
bottom 19,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 15,
bottom 14,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 4,
top 14,
bottom 21,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 12,
top 14,
bottom 24,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 5,
top 15,
bottom 23,
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
},
conformers {
{
x {
{ 23252, 10, -4 },
{ 47494, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 71837, 10, -4 },
{ 52759, 10, -4 },
{ 31854, 10, -4 },
{ 14037, 10, -4 },
{ 66822, 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 },
{ 61838, 10, -4 },
{ 22678, 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 },
{ 48039, 10, -4 },
{ 57933, 10, -4 },
{ 43969, 10, -4 },
{ 37149, 10, -4 },
{ 67171, 10, -4 },
{ 58676, 10, -4 },
{ 56505, 10, -4 },
{ 54707, 10, -4 },
{ 41755, 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 },
{ 100105, 10, -4 },
{ 100105, 10, -4 },
{ 0, 10, 0 },
{ 5333, 10, -4 },
{ 90528, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 76692, 10, -4 },
{ 45446, 10, -4 },
{ 10446, 10, -4 },
{ 4451, 10, -3 },
{ 6049, 10, -4 },
{ 51, 10, -2 },
{ 35687, 10, -4 },
{ 51, 10, -2 },
{ 4669, 10, -4 },
{ 5204, 10, -4 },
{ 45792, 10, -4 },
{ 20171, 10, -4 },
{ 30446, 10, -4 },
{ 30446, 10, -4 },
{ 35446, 10, -4 },
{ 20446, 10, -4 },
{ 35792, 10, -4 },
{ 35792, 10, -4 },
{ 20446, 10, -4 },
{ 15446, 10, -4 },
{ 15099, 10, -4 },
{ 30654, 10, -4 },
{ 30654, 10, -4 },
{ 15099, 10, -4 },
{ 44394, 10, -4 },
{ 20238, 10, -4 },
{ 20238, 10, -4 },
{ 36223, 10, -4 },
{ 50892, 10, -4 },
{ 50691, 10, -4 },
{ 14668, 10, -4 },
{ 15204, 10, -4 },
{ 30871, 10, -4 },
{ 20021, 10, -4 },
{ 26196, 10, -4 },
{ 38946, 10, -4 },
{ 38546, 10, -4 },
{ 3882, 10, -3 },
{ 47556, 10, -4 },
{ 49727, 10, -4 },
{ 41232, 10, -4 },
{ 48546, 10, -4 },
{ 434, 10, -3 },
{ 49843, 10, -4 },
{ 42423, 10, -4 },
{ 56225, 10, -4 },
{ 54053, 10, -4 },
{ 45558, 10, -4 },
{ 45286, 10, -4 },
{ 53729, 10, -4 },
{ 56096, 10, -4 },
{ 33991, 10, -4 },
{ 169, 10, -2 },
{ 1705, 10, -3 },
{ 26371, 10, -4 },
{ 1507, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
15,
16,
17,
18,
19,
23,
23,
28,
29,
32,
34
},
aid2 {
36,
37,
3,
4,
12,
5,
28,
29,
32,
34,
35,
35
}
}
}
}
}
},
charge 2,
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 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 5
},
{
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
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 "dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethyla
mino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen
e-1,11-diolate"
},
{
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 "dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethyla
mino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen
e-1,11-diolate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "dicalcium;(4S,4aR,5S,5a
R,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,12
a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrote
tracene-1,11-diolate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethyla
mino)-5,6,10,12a-tetrahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracen
e-1,11-diolate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-aminocarbonyl-4-(dimet
hylamino)-6-methyl-5,6,10,12a-tetrakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,
5,5a-tetrahydrotetracene-1,11-diolate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "dicalcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethyla
mino)-5,6,10,12a-tetrahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetrace
ne-1,11-diolate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H24N2O9.2Ca/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-
14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);;/q;2*+2/p-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 "JEPVXVDJJDAMIP-JEKSYDDFSA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "538.0577120"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H22Ca2N2O9+2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "538.6"
},
{
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.[Ca+2].[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(=O)C(=C([C@]3(C(=O)C2=
C(C4=C1C=CC=C4O)[O-])O)[O-])C(=O)N)N(C)C)O)O.[Ca+2].[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 { 208, 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 "538.0577120"
}
},
count {
heavy-atom 35,
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 3,
tautomers -1
}
}
}