PC-Compounds ::= {
{
id {
id cid 115212
},
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
},
element {
i,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
27,
28,
29,
29,
29,
30,
30,
31,
32,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
20,
14,
19,
19,
23,
13,
49,
21,
55,
22,
56,
24,
57,
26,
58,
25,
30,
61,
31,
32,
15,
16,
25,
15,
17,
39,
40,
41,
18,
42,
43,
18,
24,
26,
20,
44,
21,
45,
22,
46,
23,
47,
29,
48,
27,
30,
28,
28,
31,
32,
50,
51,
52,
53,
54,
33,
34,
34,
35,
36,
37,
59,
38,
60,
38,
62,
63
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 4,
top 16,
bottom 15,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 15,
bottom 17,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 20,
bottom 3,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 1,
top 19,
bottom 21,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 20,
bottom 22,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 6,
top 23,
bottom 21,
below 47,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 3,
top 29,
bottom 22,
below 48,
parity counterclockwise,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 41131, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 77497, 10, -4 },
{ 7796, 10, -3 },
{ 36266, 10, -4 },
{ 46531, 10, -4 },
{ 94976, 10, -4 },
{ 95447, 10, -4 },
{ 5113, 10, -3 },
{ 6001, 10, -3 },
{ 5101, 10, -3 },
{ 6025, 10, -3 },
{ 69011, 10, -4 },
{ 69127, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 77613, 10, -4 },
{ 46264, 10, -4 },
{ 77844, 10, -4 },
{ 8633, 10, -3 },
{ 86446, 10, -4 },
{ 25369, 10, -4 },
{ 51397, 10, -4 },
{ 95207, 10, -4 },
{ 95447, 10, -4 },
{ 104327, 10, -4 },
{ 104447, 10, -4 },
{ 113573, 10, -4 },
{ 113823, 10, -4 },
{ 123073, 10, -4 },
{ 123198, 10, -4 },
{ 65386, 10, -4 },
{ 44914, 10, -4 },
{ 48852, 10, -4 },
{ 6435, 10, -3 },
{ 56369, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 37949, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 56085, 10, -4 },
{ 56208, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 8283, 10, -3 },
{ 72627, 10, -4 },
{ 11343, 10, -3 },
{ 113823, 10, -4 },
{ 49714, 10, -4 },
{ 128393, 10, -4 },
{ 128591, 10, -4 }
},
y {
{ -31967, 10, -4 },
{ -11967, 10, -4 },
{ -11967, 10, -4 },
{ 13846, 10, -4 },
{ -41967, 10, -4 },
{ -31967, 10, -4 },
{ -11823, 10, -4 },
{ 28174, 10, -4 },
{ 22582, 10, -4 },
{ 39746, 10, -4 },
{ -12371, 10, -4 },
{ 28318, 10, -4 },
{ 13691, 10, -4 },
{ -1967, 10, -4 },
{ 3276, 10, -4 },
{ 18725, 10, -4 },
{ 3276, 10, -4 },
{ 13275, 10, -4 },
{ -16967, 10, -4 },
{ -26967, 10, -4 },
{ -31967, 10, -4 },
{ -26967, 10, -4 },
{ -16967, 10, -4 },
{ -1824, 10, -4 },
{ 22428, 10, -4 },
{ 18175, 10, -4 },
{ 3076, 10, -4 },
{ 13075, 10, -4 },
{ -11967, 10, -4 },
{ 3101, 10, -3 },
{ -2374, 10, -4 },
{ 18318, 10, -4 },
{ 2659, 10, -4 },
{ 13075, 10, -4 },
{ -3017, 10, -4 },
{ 18536, 10, -4 },
{ 2226, 10, -4 },
{ 13075, 10, -4 },
{ -5057, 10, -4 },
{ 4407, 10, -4 },
{ -2537, 10, -4 },
{ 23375, 10, -4 },
{ 2356, 10, -3 },
{ -10767, 10, -4 },
{ -33167, 10, -4 },
{ -35067, 10, -4 },
{ -33167, 10, -4 },
{ -10767, 10, -4 },
{ 8525, 10, -4 },
{ -6598, 10, -4 },
{ -8867, 10, -4 },
{ -17336, 10, -4 },
{ 26952, 10, -4 },
{ 34921, 10, -4 },
{ -45067, 10, -4 },
{ -28867, 10, -4 },
{ -14985, 10, -4 },
{ 31336, 10, -4 },
{ -9216, 10, -4 },
{ 24736, 10, -4 },
{ 45067, 10, -4 },
{ -957, 10, -4 },
{ 16133, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
17,
17,
18,
19,
20,
21,
22,
23,
24,
26,
27,
33,
33,
34,
35,
36,
37
},
aid2 {
4,
2,
18,
24,
26,
2,
1,
5,
6,
29,
27,
28,
28,
34,
35,
36,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 962, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E0783C000002000000000000000000000000000000003460
C1820000000000C14000001A00200800000C54B29803320E800006008802A05200020200002420
000888014408C819373682351AA2714025E0110FB987CBECFCCEC100030000180000C200061000
300000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(7S,9S)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-iodo-6-methyl-
tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H
-tetracene-5,12-dione"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(7S,9S)-7-[[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-iodo-6-methyl
-2-oxanyl]oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-8,10-dihydro-7H-tetr
acene-5,12-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(7S,9S)-7-[(2R,3R,4R,5<
I>R,6S)-4,5-dihydroxy-3-iodo-6-methyloxan-2-yl]oxy-6,9,11-trihydrox
y-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5,12-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(7S,9S)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-iodo-6-methylo
xan-2-yl]oxy-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-8,10-dihydro-7H-tetracene-5
,12-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(7S,9S)-7-[(2R,3R,4R,5R,6S)-3-iodanyl-6-methyl-4,5-bis(oxi
danyl)oxan-2-yl]oxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydro-
7H-tetracene-5,12-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(7S,9S)-7-[(2R,3R,4R,5R,6S)-4,5-dihydroxy-3-iodo-6-methyl-
tetrahydropyran-2-yl]oxy-9-glycoloyl-6,9,11-trihydroxy-8,10-dihydro-7H-tetrace
ne-5,12-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H25IO11/c1-9-19(30)24(35)18(27)25(37-9)38-13-7
-26(36,14(29)8-28)6-12-15(13)23(34)17-16(22(12)33)20(31)10-4-2-3-5-11(10)21(17
)32/h2-5,9,13,18-19,24-25,28,30,33-36H,6-8H2,1H3/t9-,13-,18+,19-,24-,25-,26-/m
0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CIDNKDMVSINJCG-GKXONYSUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 22, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "640.04416"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H25IO11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "640.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(C(C(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O
)O)(C(=O)CO)O)I)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C[C@@](CC3=C2C(
=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)CO)O)I)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 191, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "640.04416"
}
},
count {
heavy-atom 38,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}