PC-Compounds ::= {
{
id {
id cid 59995534
},
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,
64,
65,
66
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
19,
20,
21,
21,
22,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
34,
34,
35,
35,
36,
36,
37,
37,
38
},
aid2 {
12,
45,
14,
46,
16,
47,
18,
19,
22,
58,
23,
30,
61,
13,
26,
27,
23,
56,
57,
12,
13,
14,
39,
18,
19,
16,
40,
15,
41,
20,
21,
42,
17,
43,
18,
23,
44,
20,
22,
24,
28,
25,
25,
29,
30,
48,
49,
50,
51,
52,
53,
31,
54,
32,
55,
33,
34,
35,
33,
59,
60,
36,
62,
37,
63,
38,
64,
38,
65,
66
},
order {
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,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 14,
bottom 13,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 18,
bottom 11,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 11,
bottom 16,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 15,
bottom 11,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 20,
bottom 21,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 13,
bottom 17,
below 43,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 18,
bottom 23,
below 44,
parity any,
type tetrahedral
},
planar {
left 21,
ltop 15,
lbottom 24,
right 28,
rtop 54,
rbottom 31,
parity opposite,
type planar
}
},
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,
64,
65,
66
},
conformers {
{
x {
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 34037, 10, -4 },
{ 46839, 10, -4 },
{ 69338, 10, -4 },
{ 86822, 10, -4 },
{ 34075, 10, -4 },
{ 105194, 10, -4 },
{ 51854, 10, -4 },
{ 25357, 10, -4 },
{ 60678, 10, -4 },
{ 60678, 10, -4 },
{ 51738, 10, -4 },
{ 69338, 10, -4 },
{ 77998, 10, -4 },
{ 42678, 10, -4 },
{ 42678, 10, -4 },
{ 51738, 10, -4 },
{ 69338, 10, -4 },
{ 77998, 10, -4 },
{ 86938, 10, -4 },
{ 86938, 10, -4 },
{ 34037, 10, -4 },
{ 95998, 10, -4 },
{ 95998, 10, -4 },
{ 43252, 10, -4 },
{ 60572, 10, -4 },
{ 86822, 10, -4 },
{ 10531, 10, -3 },
{ 10531, 10, -3 },
{ 95424, 10, -4 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 95308, 10, -4 },
{ 104141, 10, -4 },
{ 10391, 10, -3 },
{ 112743, 10, -4 },
{ 112628, 10, -4 },
{ 68039, 10, -4 },
{ 57149, 10, -4 },
{ 63969, 10, -4 },
{ 77933, 10, -4 },
{ 37302, 10, -4 },
{ 42714, 10, -4 },
{ 57578, 10, -4 },
{ 74707, 10, -4 },
{ 28656, 10, -4 },
{ 46414, 10, -4 },
{ 37919, 10, -4 },
{ 4009, 10, -3 },
{ 63609, 10, -4 },
{ 65976, 10, -4 },
{ 57534, 10, -4 },
{ 81417, 10, -4 },
{ 105238, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 92155, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 110528, 10, -4 },
{ 89904, 10, -4 },
{ 104213, 10, -4 },
{ 103839, 10, -4 },
{ 118148, 10, -4 },
{ 117961, 10, -4 }
},
y {
{ -23303, 10, -4 },
{ 11697, 10, -4 },
{ 1938, 10, -4 },
{ -27367, 10, -4 },
{ -28303, 10, -4 },
{ -28649, 10, -4 },
{ -28545, 10, -4 },
{ -2908, 10, -3 },
{ 12043, 10, -4 },
{ -13578, 10, -4 },
{ -3303, 10, -4 },
{ -13303, 10, -4 },
{ 2043, 10, -4 },
{ 1697, 10, -4 },
{ -3303, 10, -4 },
{ -3095, 10, -4 },
{ -13511, 10, -4 },
{ -1865, 10, -3 },
{ -18303, 10, -4 },
{ -13303, 10, -4 },
{ 2043, 10, -4 },
{ -1865, 10, -3 },
{ -18545, 10, -4 },
{ -3095, 10, -4 },
{ -13511, 10, -4 },
{ 17143, 10, -4 },
{ 16942, 10, -4 },
{ 12043, 10, -4 },
{ 2474, 10, -4 },
{ -1908, 10, -3 },
{ 17143, 10, -4 },
{ -2878, 10, -4 },
{ -13728, 10, -4 },
{ 27142, 10, -4 },
{ 12243, 10, -4 },
{ 32242, 10, -4 },
{ 17343, 10, -4 },
{ 27342, 10, -4 },
{ -7553, 10, -4 },
{ 5071, 10, -4 },
{ 4797, 10, -4 },
{ 5197, 10, -4 },
{ -6185, 10, -4 },
{ -19711, 10, -4 },
{ -28672, 10, -4 },
{ 14797, 10, -4 },
{ -1141, 10, -4 },
{ 22476, 10, -4 },
{ 20304, 10, -4 },
{ 11809, 10, -4 },
{ 11538, 10, -4 },
{ 1998, 10, -3 },
{ 22347, 10, -4 },
{ 1508, 10, -3 },
{ 8674, 10, -4 },
{ -16699, 10, -4 },
{ -7378, 10, -4 },
{ -31811, 10, -4 },
{ 242, 10, -4 },
{ -16849, 10, -4 },
{ -32242, 10, -4 },
{ 3018, 10, -3 },
{ 6043, 10, -4 },
{ 38441, 10, -4 },
{ 14305, 10, -4 },
{ 30504, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
15,
16,
17,
24,
24,
25,
29,
30,
31,
31,
32,
34,
35,
36,
37
},
aid2 {
39,
1,
9,
2,
42,
3,
23,
25,
29,
30,
32,
33,
34,
35,
33,
36,
37,
38,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 108, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371E07B3C000000000000000000000000000000000000003060
C1820000000000C14000001E00100800000D7CE198063206834002008802A15210020200002020
000888014E08C80A373E8A911284700027F011189907FEFFF7EE8000010000180000C200069400
342000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,4aR,5S,5aR,6Z,12aR)-6-benzylidene-4-(dimethylamino)-3,
5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxa
mide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,4aR,5S,5aR,6Z,12aR)-4-(dimethylamino)-3,5,10,11,12a-pe
ntahydroxy-1,12-dioxo-6-(phenylmethylene)-2,3,4,4a,5,5a-hexahydrotetracene-2-c
arboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,4aR,5S,5aR,6
Z,12aR)-6-benzylidene-4-(dimethylamino)-3,5,10,11,12a<
/I>-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-c
arboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,4aR,5S,5aR,6Z,12aR)-6-benzylidene-4-(dimethylamino)-3,
5,10,11,12a-pentahydroxy-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxa
mide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,4aR,5S,5aR,6Z,12aR)-4-(dimethylamino)-3,5,10,11,12a-pe
ntakis(oxidanyl)-1,12-bis(oxidanylidene)-6-(phenylmethylidene)-2,3,4,4a,5,5a-h
exahydrotetracene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,4aR,5S,5aR,6Z,12aR)-6-benzal-4-(dimethylamino)-3,5,10,
11,12a-pentahydroxy-1,12-diketo-2,3,4,4a,5,5a-hexahydrotetracene-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H28N2O8/c1-30(2)21-20-23(33)17-14(11-12-7-4-3-
5-8-12)13-9-6-10-15(31)16(13)22(32)18(17)25(35)28(20,38)26(36)19(24(21)34)27(2
9)37/h3-11,17,19-21,23-24,31-34,38H,1-2H3,(H2,29,37)/b14-11+/t17-,19?,20-,21+,
23+,24?,28+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "BXOPKMSWISSJBU-NACZMOFJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
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 "520.18456586"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H28N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "520.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)C1C2C(C3C(=CC4=CC=CC=C4)C5=C(C(=CC=C5)O)C(=C3C(=O)C2(
C(=O)C(C1O)C(=O)N)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3/C(=C/C4=CC=CC=C4)/C5=C(C(=
CC=C5)O)C(=C3C(=O)[C@@]2(C(=O)C(C1O)C(=O)N)O)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 "2021.05.07"
},
value fval { 182, 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 "520.18456586"
}
},
count {
heavy-atom 38,
atom-chiral 7,
atom-chiral-def 5,
atom-chiral-undef 2,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}