PC-Compounds ::= {
{
id {
id cid 59109066
},
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
},
element {
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,
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,
4,
5,
6,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
23,
23,
24,
25,
25,
25,
26,
28,
28,
29,
29,
29,
30,
31,
31,
32
},
aid2 {
13,
43,
14,
44,
17,
45,
18,
46,
21,
22,
24,
51,
27,
30,
56,
16,
29,
39,
27,
53,
54,
13,
14,
16,
33,
21,
22,
15,
34,
18,
19,
35,
17,
36,
20,
37,
23,
25,
21,
24,
22,
27,
38,
26,
28,
26,
40,
41,
42,
30,
31,
47,
48,
49,
50,
32,
32,
52,
55
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 14,
bottom 16,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 21,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 12,
bottom 15,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 18,
bottom 19,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 10,
top 12,
bottom 17,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 16,
bottom 20,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 15,
bottom 23,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 17,
top 22,
bottom 27,
below 38,
parity any,
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
},
conformers {
{
x {
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 34037, 10, -4 },
{ 91837, 10, -4 },
{ 69338, 10, -4 },
{ 46839, 10, -4 },
{ 86822, 10, -4 },
{ 34075, 10, -4 },
{ 105194, 10, -4 },
{ 51854, 10, -4 },
{ 25357, 10, -4 },
{ 60678, 10, -4 },
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 77998, 10, -4 },
{ 51738, 10, -4 },
{ 42678, 10, -4 },
{ 86938, 10, -4 },
{ 77998, 10, -4 },
{ 42678, 10, -4 },
{ 69338, 10, -4 },
{ 51738, 10, -4 },
{ 95998, 10, -4 },
{ 86938, 10, -4 },
{ 81838, 10, -4 },
{ 95998, 10, -4 },
{ 34037, 10, -4 },
{ 10531, 10, -3 },
{ 43252, 10, -4 },
{ 10531, 10, -3 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 66047, 10, -4 },
{ 63969, 10, -4 },
{ 7795, 10, -3 },
{ 57149, 10, -4 },
{ 37302, 10, -4 },
{ 37302, 10, -4 },
{ 57259, 10, -4 },
{ 87171, 10, -4 },
{ 78676, 10, -4 },
{ 76505, 10, -4 },
{ 57578, 10, -4 },
{ 74707, 10, -4 },
{ 28656, 10, -4 },
{ 88675, 10, -4 },
{ 105238, 10, -4 },
{ 46414, 10, -4 },
{ 37919, 10, -4 },
{ 4009, 10, -3 },
{ 92155, 10, -4 },
{ 120105, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 120105, 10, -4 },
{ 110528, 10, -4 }
},
y {
{ -15754, 10, -4 },
{ 19246, 10, -4 },
{ 9488, 10, -4 },
{ 1831, 10, -3 },
{ -20754, 10, -4 },
{ -19818, 10, -4 },
{ -211, 10, -2 },
{ -20995, 10, -4 },
{ -2153, 10, -3 },
{ 19592, 10, -4 },
{ -6029, 10, -4 },
{ 4246, 10, -4 },
{ -5754, 10, -4 },
{ 9246, 10, -4 },
{ 4246, 10, -4 },
{ 9593, 10, -4 },
{ 4455, 10, -4 },
{ 9593, 10, -4 },
{ -5754, 10, -4 },
{ -5962, 10, -4 },
{ -10754, 10, -4 },
{ -111, 10, -2 },
{ 4455, 10, -4 },
{ -111, 10, -2 },
{ 18195, 10, -4 },
{ -5962, 10, -4 },
{ -10995, 10, -4 },
{ 10024, 10, -4 },
{ 24692, 10, -4 },
{ -11531, 10, -4 },
{ 4671, 10, -4 },
{ -6179, 10, -4 },
{ 1146, 10, -4 },
{ 12346, 10, -4 },
{ 10446, 10, -4 },
{ 1262, 10, -3 },
{ 1365, 10, -4 },
{ -2872, 10, -4 },
{ 2263, 10, -3 },
{ 21357, 10, -4 },
{ 23528, 10, -4 },
{ 15033, 10, -4 },
{ -21123, 10, -4 },
{ 22346, 10, -4 },
{ 6409, 10, -4 },
{ 23644, 10, -4 },
{ 16223, 10, -4 },
{ 30025, 10, -4 },
{ 27854, 10, -4 },
{ 19359, 10, -4 },
{ -24261, 10, -4 },
{ 7792, 10, -4 },
{ -9149, 10, -4 },
{ 171, 10, -4 },
{ -9299, 10, -4 },
{ -24692, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
16,
17,
18,
20,
23,
23,
26,
28,
30,
31
},
aid2 {
16,
1,
2,
19,
10,
3,
4,
27,
26,
28,
30,
31,
32,
32
}
}
}
}
}
},
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 { 906, 10, 0 }
},
{
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 8
},
{
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 '00000371E07B3C000000000000000000000000000000000000003060
C1000000000000C10000001E00100800000D7CE19806320682C002008802A15210020200002020
000888814E08C80A373E8A911284700027F011189907FEFFF7EE8000010000180000C200069400
342000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-
dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide"
},
{
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 "3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-
dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino
)-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-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 "3,5,6,10,11,12a-hexahydroxy-6-methyl-4-(methylamino)-1,12-
dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-methyl-4-(methylamino)-3,5,6,10,11,12a-hexakis(oxidanyl)
-1,12-bis(oxidanylidene)-2,3,4,4a,5,5a-hexahydrotetracene-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 "3,5,6,10,11,12a-hexahydroxy-1,12-diketo-6-methyl-4-(methyl
amino)-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H24N2O9/c1-20(31)6-4-3-5-7(24)8(6)14(25)9-11(2
0)16(27)12-13(23-2)15(26)10(19(22)30)18(29)21(12,32)17(9)28/h3-5,10-13,15-16,2
3-27,31-32H,1-2H3,(H2,22,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OSHYQBAXIFYUEC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -15, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.14818035"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H24N2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.4"
},
{
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)NC)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
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)NC)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 { 211, 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 "448.14818035"
}
},
count {
heavy-atom 32,
atom-chiral 8,
atom-chiral-def 0,
atom-chiral-undef 8,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}