PC-Compounds ::= {
{
id {
id cid 71315596
},
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
},
element {
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,
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,
4,
4,
5,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
19,
19,
20,
21,
22,
23,
24,
24,
24,
25,
26,
26,
27,
29,
29,
30
},
aid2 {
14,
39,
15,
42,
18,
20,
44,
21,
45,
22,
27,
48,
28,
17,
40,
41,
28,
49,
50,
13,
14,
17,
31,
13,
15,
16,
32,
33,
34,
18,
20,
19,
24,
18,
21,
22,
35,
23,
26,
25,
23,
25,
27,
36,
37,
38,
28,
29,
43,
30,
30,
46,
47
},
order {
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,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 13,
top 17,
bottom 14,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 13,
top 16,
bottom 15,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 1,
top 11,
bottom 18,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 12,
bottom 19,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 9,
top 22,
bottom 11,
below 35,
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
},
conformers {
{
x {
{ 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 },
{ 95998, 10, -4 },
{ 51738, 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 },
{ 60743, 10, -4 },
{ 77933, 10, -4 },
{ 65353, 10, -4 },
{ 73323, 10, -4 },
{ 57149, 10, -4 },
{ 76505, 10, -4 },
{ 78676, 10, -4 },
{ 87171, 10, -4 },
{ 56693, 10, -4 },
{ 46521, 10, -4 },
{ 57259, 10, -4 },
{ 88675, 10, -4 },
{ 105238, 10, -4 },
{ 42334, 10, -4 },
{ 92155, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 110528, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 }
},
y {
{ 15229, 10, -4 },
{ -18835, 10, -4 },
{ 20229, 10, -4 },
{ 20012, 10, -4 },
{ 20575, 10, -4 },
{ -10012, 10, -4 },
{ 21006, 10, -4 },
{ 20471, 10, -4 },
{ -20117, 10, -4 },
{ 5504, 10, -4 },
{ -4771, 10, -4 },
{ -4771, 10, -4 },
{ -9771, 10, -4 },
{ 5229, 10, -4 },
{ -10117, 10, -4 },
{ 5229, 10, -4 },
{ -10117, 10, -4 },
{ 10229, 10, -4 },
{ -4979, 10, -4 },
{ 10576, 10, -4 },
{ 10576, 10, -4 },
{ -4979, 10, -4 },
{ 5438, 10, -4 },
{ -18719, 10, -4 },
{ 5438, 10, -4 },
{ -10548, 10, -4 },
{ 11007, 10, -4 },
{ 10471, 10, -4 },
{ -5196, 10, -4 },
{ 5654, 10, -4 },
{ -1327, 10, -3 },
{ -1327, 10, -3 },
{ -1452, 10, -3 },
{ -1452, 10, -3 },
{ -13145, 10, -4 },
{ -15557, 10, -4 },
{ -24052, 10, -4 },
{ -21881, 10, -4 },
{ 19979, 10, -4 },
{ -23279, 10, -4 },
{ -23154, 10, -4 },
{ -24168, 10, -4 },
{ -16748, 10, -4 },
{ 21159, 10, -4 },
{ 23737, 10, -4 },
{ -8316, 10, -4 },
{ 8775, 10, -4 },
{ 24168, 10, -4 },
{ 8625, 10, -4 },
{ -696, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
14,
15,
17,
19,
19,
23,
26,
27,
29
},
aid2 {
31,
32,
1,
2,
9,
23,
26,
27,
29,
30,
30
}
}
}
}
}
},
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 { 926, 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 9
},
{
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 7
},
{
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 1
},
{
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 '00000371E07B3C000000000000000000000000000000000000003060
81000000000000810000001E00100800000D6CC198043206804002008802A15210028200002020
00088881C608C809273E8A911280700027F011099907FEFEF5AE8000010000180000C000060000
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 "(4R,4aS,5aS,6S,12aR)-4-amino-1,6,10,11,12a-pentahydroxy-6-
methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide"
},
{
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 "(4R,4aS,5aS,6S,12aR)-4-amino-1,6,10,11,12a-pentahydroxy-6-
methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide"
},
{
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 "(4R,4aS,5aS,6S,1
2aR)-4-amino-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dio
xo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide"
},
{
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 "(4R,4aS,5aS,6S,12aR)-4-amino-1,6,10,11,12a-pentahydroxy-6-
methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide"
},
{
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 "(4R,4aS,5aS,6S,12aR)-4-azanyl-6-methyl-1,6,10,11,12a-penta
kis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2-carboxam
ide"
},
{
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 "(4R,4aS,5aS,6S,12aR)-4-amino-1,6,10,11,12a-pentahydroxy-3,
12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H20N2O8/c1-19(29)6-3-2-4-9(23)10(6)14(24)11-7(
19)5-8-13(21)15(25)12(18(22)28)17(27)20(8,30)16(11)26/h2-4,7-8,13,23-24,27,29-
30H,5,21H2,1H3,(H2,22,28)/t7-,8-,13+,19+,20-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LOBRISOPZPWKQW-AWFHZVIGSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -29, 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 "416.12196560"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H20N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "416.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O
)N)N)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@@]1([C@H]2C[C@H]3[C@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1
C=CC=C4O)O)O)O)C(=O)N)N)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 { 204, 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 "416.12196560"
}
},
count {
heavy-atom 30,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 308
}
}
}