PC-Compounds ::= {
{
id {
id cid 54687246
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
18,
18,
18,
19,
20,
21,
21,
22,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
30,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
12,
41,
17,
19,
48,
23,
49,
20,
28,
54,
29,
15,
26,
27,
25,
32,
33,
29,
52,
53,
12,
13,
15,
34,
17,
19,
14,
35,
36,
16,
18,
37,
20,
38,
17,
23,
21,
39,
40,
22,
22,
24,
25,
29,
24,
28,
30,
42,
43,
44,
45,
46,
47,
31,
31,
50,
51,
55,
56,
57,
58,
59,
60
},
order {
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 15,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 17,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 16,
bottom 18,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 8,
top 11,
bottom 20,
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,
57,
58,
59,
60
},
conformers {
{
x {
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 48427, 10, -4 },
{ 86822, 10, -4 },
{ 34037, 10, -4 },
{ 105194, 10, -4 },
{ 34075, 10, -4 },
{ 51854, 10, -4 },
{ 105194, 10, -4 },
{ 25357, 10, -4 },
{ 60678, 10, -4 },
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 77998, 10, -4 },
{ 51738, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 86938, 10, -4 },
{ 51738, 10, -4 },
{ 42678, 10, -4 },
{ 95998, 10, -4 },
{ 42678, 10, -4 },
{ 86938, 10, -4 },
{ 95998, 10, -4 },
{ 10531, 10, -3 },
{ 43252, 10, -4 },
{ 60572, 10, -4 },
{ 10531, 10, -3 },
{ 34037, 10, -4 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 113796, 10, -4 },
{ 96477, 10, -4 },
{ 60726, 10, -4 },
{ 65353, 10, -4 },
{ 73323, 10, -4 },
{ 7795, 10, -3 },
{ 57149, 10, -4 },
{ 82892, 10, -4 },
{ 90874, 10, -4 },
{ 56693, 10, -4 },
{ 4009, 10, -3 },
{ 37919, 10, -4 },
{ 46414, 10, -4 },
{ 57534, 10, -4 },
{ 65976, 10, -4 },
{ 63609, 10, -4 },
{ 42334, 10, -4 },
{ 92155, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 110528, 10, -4 },
{ 110634, 10, -4 },
{ 119129, 10, -4 },
{ 116958, 10, -4 },
{ 93439, 10, -4 },
{ 91072, 10, -4 },
{ 99515, 10, -4 }
},
y {
{ 15969, 10, -4 },
{ 20969, 10, -4 },
{ 20751, 10, -4 },
{ 21315, 10, -4 },
{ -9273, 10, -4 },
{ 21746, 10, -4 },
{ 2121, 10, -3 },
{ -19377, 10, -4 },
{ -19808, 10, -4 },
{ 6244, 10, -4 },
{ -4031, 10, -4 },
{ 5969, 10, -4 },
{ -9031, 10, -4 },
{ -4031, 10, -4 },
{ -9378, 10, -4 },
{ 5969, 10, -4 },
{ 10969, 10, -4 },
{ -9378, 10, -4 },
{ 11316, 10, -4 },
{ -4239, 10, -4 },
{ -4239, 10, -4 },
{ 6177, 10, -4 },
{ 11316, 10, -4 },
{ 6177, 10, -4 },
{ -9808, 10, -4 },
{ -24477, 10, -4 },
{ -24276, 10, -4 },
{ 11746, 10, -4 },
{ 11211, 10, -4 },
{ -4456, 10, -4 },
{ 6394, 10, -4 },
{ -24907, 10, -4 },
{ -24707, 10, -4 },
{ -10231, 10, -4 },
{ -1378, 10, -3 },
{ -1378, 10, -3 },
{ -10231, 10, -4 },
{ -12405, 10, -4 },
{ -14076, 10, -4 },
{ -14168, 10, -4 },
{ 20718, 10, -4 },
{ -19144, 10, -4 },
{ -27639, 10, -4 },
{ -2981, 10, -3 },
{ -29681, 10, -4 },
{ -27314, 10, -4 },
{ -18872, 10, -4 },
{ 21899, 10, -4 },
{ 24477, 10, -4 },
{ -7577, 10, -4 },
{ 9515, 10, -4 },
{ 9365, 10, -4 },
{ 44, 10, -4 },
{ 24907, 10, -4 },
{ -30241, 10, -4 },
{ -28069, 10, -4 },
{ -19574, 10, -4 },
{ -19302, 10, -4 },
{ -27745, 10, -4 },
{ -30112, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
14,
15,
21,
21,
24,
25,
28,
30
},
aid2 {
13,
1,
18,
8,
24,
25,
28,
30,
31,
31
}
}
}
}
}
},
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 { 971, 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 5
},
{
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 3
},
{
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 '00000371E07B38000000000000000000000000000000000000003060
81000000000000810000001E00100800000D6CC1980432C6834002008802A55250028200002122
00088801CE6CC809273ECA90B384700867E01149D907BECEF0AE80400140001A0000C080068000
340000000000000000'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 "(12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,1
2-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-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 "(12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,1
2-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-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 "(12aR)-4,7-bis(dimethylamino)-1,10,11,12a
-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetr
acene-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 "(12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,1
2-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-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 "(12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrakis(oxidany
l)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide"
},
{
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 "(12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,1
2-diketo-4a,5,5a,6-tetrahydro-4H-tetracene-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/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11
-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,2
7-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9?,11?,17?,23-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "FFTVPQUHLQBXQZ-KHKMKUPUSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -6, 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 "457.18490021"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H27N3O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "457.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)
O)O)O)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)
N)O)O)O)O)N(C)C"
},
{
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 { 165, 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 "457.18490021"
}
},
count {
heavy-atom 33,
atom-chiral 4,
atom-chiral-def 1,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}