PC-Compounds ::= {
{
id {
id cid 71198378
},
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
},
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,
c,
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,
5,
5,
6,
6,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
20,
21,
21,
22,
23,
24,
25,
25,
25,
26,
27,
27,
28,
30,
30,
31,
32,
33
},
aid2 {
14,
41,
15,
42,
16,
44,
19,
20,
46,
22,
47,
23,
28,
50,
29,
18,
32,
43,
29,
51,
52,
14,
15,
18,
34,
14,
16,
17,
35,
36,
19,
20,
21,
25,
19,
22,
23,
37,
26,
24,
27,
24,
26,
28,
38,
39,
40,
29,
30,
45,
31,
31,
48,
49,
33,
53
},
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,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
triple,
single
}
},
stereo {
tetrahedral {
center 12,
above 14,
top 15,
bottom 18,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 14,
top 16,
bottom 17,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 12,
bottom 13,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 12,
bottom 19,
below 20,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 13,
bottom 21,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 10,
top 12,
bottom 23,
below 37,
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
},
conformers {
{
x {
{ 69338, 10, -4 },
{ 60678, 10, -4 },
{ 91837, 10, -4 },
{ 69338, 10, -4 },
{ 48427, 10, -4 },
{ 86822, 10, -4 },
{ 34037, 10, -4 },
{ 105194, 10, -4 },
{ 34075, 10, -4 },
{ 51854, 10, -4 },
{ 25357, 10, -4 },
{ 60678, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 60678, 10, -4 },
{ 86938, 10, -4 },
{ 77998, 10, -4 },
{ 51738, 10, -4 },
{ 69338, 10, -4 },
{ 51738, 10, -4 },
{ 95998, 10, -4 },
{ 86938, 10, -4 },
{ 42678, 10, -4 },
{ 95998, 10, -4 },
{ 81838, 10, -4 },
{ 42678, 10, -4 },
{ 10531, 10, -3 },
{ 10531, 10, -3 },
{ 34037, 10, -4 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 43252, 10, -4 },
{ 3465, 10, -3 },
{ 66047, 10, -4 },
{ 7795, 10, -3 },
{ 63969, 10, -4 },
{ 57149, 10, -4 },
{ 87171, 10, -4 },
{ 78676, 10, -4 },
{ 76505, 10, -4 },
{ 74707, 10, -4 },
{ 56692, 10, -4 },
{ 57259, 10, -4 },
{ 88675, 10, -4 },
{ 105238, 10, -4 },
{ 42335, 10, -4 },
{ 92155, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 110528, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 29317, 10, -4 }
},
y {
{ 15116, 10, -4 },
{ -19884, 10, -4 },
{ 1418, 10, -3 },
{ -24884, 10, -4 },
{ -24667, 10, -4 },
{ -2523, 10, -3 },
{ 5357, 10, -4 },
{ -25661, 10, -4 },
{ -25126, 10, -4 },
{ 15462, 10, -4 },
{ -10159, 10, -4 },
{ 116, 10, -4 },
{ 116, 10, -4 },
{ 5116, 10, -4 },
{ -9884, 10, -4 },
{ 5462, 10, -4 },
{ -9884, 10, -4 },
{ 5462, 10, -4 },
{ -14884, 10, -4 },
{ -15231, 10, -4 },
{ 324, 10, -4 },
{ -15231, 10, -4 },
{ 324, 10, -4 },
{ -10093, 10, -4 },
{ 14064, 10, -4 },
{ -10093, 10, -4 },
{ 5893, 10, -4 },
{ -15662, 10, -4 },
{ -15126, 10, -4 },
{ 541, 10, -4 },
{ -10309, 10, -4 },
{ 20561, 10, -4 },
{ 25661, 10, -4 },
{ -2984, 10, -4 },
{ 6315, 10, -4 },
{ 8216, 10, -4 },
{ 8489, 10, -4 },
{ 17226, 10, -4 },
{ 19397, 10, -4 },
{ 10902, 10, -4 },
{ 18216, 10, -4 },
{ -24634, 10, -4 },
{ 18499, 10, -4 },
{ 19513, 10, -4 },
{ 12092, 10, -4 },
{ -25814, 10, -4 },
{ -28392, 10, -4 },
{ 3661, 10, -4 },
{ -1343, 10, -3 },
{ -28823, 10, -4 },
{ -1328, 10, -3 },
{ -3959, 10, -4 },
{ 28823, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
16,
18,
21,
21,
24,
27,
28,
30
},
aid2 {
14,
17,
1,
2,
3,
10,
24,
27,
28,
30,
31,
31
}
}
}
}
}
},
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 { 107, 10, 1 }
},
{
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
81000000000000810000001E00100800000D7CE19806320682C00200C80AA15210028200002020
00088881CE08C809373E8A913284700027F011099907FEFEF7AE8000010000180000C000061000
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 "4-(ethynylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12
-dioxo-4,4a,5,5a-tetrahydrotetracene-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 "4-(ethynylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12
-dioxo-4,4a,5,5a-tetrahydrotetracene-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 "4-(ethynylamino)-1,5,6,10,11,12a-hexahydroxy-6-meth
yl-3,12-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 "4-(ethynylamino)-1,5,6,10,11,12a-hexahydroxy-6-methyl-3,12
-dioxo-4,4a,5,5a-tetrahydrotetracene-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 "4-(ethynylamino)-6-methyl-1,5,6,10,11,12a-hexakis(oxidanyl
)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-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 "4-(ethynylamino)-1,5,6,10,11,12a-hexahydroxy-3,12-diketo-6
-methyl-4,4a,5,5a-tetrahydrotetracene-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/C22H20N2O9/c1-3-24-14-13-17(28)12-10(15(26)9-7(21
(12,2)32)5-4-6-8(9)25)18(29)22(13,33)19(30)11(16(14)27)20(23)31/h1,4-6,12-14,1
7,24-26,28,30,32-33H,2H3,(H2,23,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YPIHYUACISQZNC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -11, 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 "456.11688022"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H20N2O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "456.4"
},
{
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(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=
O)N)NC#C)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(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=
O)N)NC#C)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 "456.11688022"
}
},
count {
heavy-atom 33,
atom-chiral 6,
atom-chiral-def 0,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}