PC-Compounds ::= {
{
id {
id cid 54697414
},
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
18,
19,
20,
21,
22,
22,
23,
24,
24,
25,
26,
26,
26,
28,
28,
29,
30,
30,
31,
32,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
40,
40,
41,
42,
43,
43,
43
},
aid2 {
13,
49,
15,
50,
19,
54,
17,
20,
23,
56,
27,
29,
61,
44,
79,
44,
27,
59,
60,
13,
14,
15,
45,
17,
19,
16,
46,
47,
20,
48,
18,
22,
18,
23,
21,
21,
27,
24,
26,
25,
25,
28,
29,
51,
52,
53,
30,
55,
31,
31,
57,
58,
33,
35,
36,
62,
34,
63,
64,
39,
40,
65,
66,
67,
68,
69,
70,
38,
41,
42,
43,
44,
71,
41,
72,
42,
73,
74,
75,
76,
77,
78
},
order {
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 14,
bottom 15,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 17,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 12,
bottom 20,
below 48,
parity any,
type tetrahedral
},
tetrahedral {
center 38,
above 37,
top 43,
bottom 44,
below 71,
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,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79
},
conformers {
{
x {
{ 40678, 10, -4 },
{ 31854, 10, -4 },
{ 28427, 10, -4 },
{ 49338, 10, -4 },
{ 14037, 10, -4 },
{ 66822, 10, -4 },
{ 14075, 10, -4 },
{ 85194, 10, -4 },
{ 61398, 10, -4 },
{ 70058, 10, -4 },
{ 5357, 10, -4 },
{ 40678, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 31738, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 57998, 10, -4 },
{ 31738, 10, -4 },
{ 22678, 10, -4 },
{ 22678, 10, -4 },
{ 66938, 10, -4 },
{ 66938, 10, -4 },
{ 75998, 10, -4 },
{ 75998, 10, -4 },
{ 66822, 10, -4 },
{ 14037, 10, -4 },
{ 8531, 10, -3 },
{ 8531, 10, -3 },
{ 94748, 10, -4 },
{ 94748, 10, -4 },
{ 44077, 10, -4 },
{ 52737, 10, -4 },
{ 52737, 10, -4 },
{ 44077, 10, -4 },
{ 35417, 10, -4 },
{ 52737, 10, -4 },
{ 52737, 10, -4 },
{ 44077, 10, -4 },
{ 61398, 10, -4 },
{ 44077, 10, -4 },
{ 61398, 10, -4 },
{ 44077, 10, -4 },
{ 61398, 10, -4 },
{ 40743, 10, -4 },
{ 45353, 10, -4 },
{ 53323, 10, -4 },
{ 37149, 10, -4 },
{ 36693, 10, -4 },
{ 26521, 10, -4 },
{ 60622, 10, -4 },
{ 6675, 10, -3 },
{ 73022, 10, -4 },
{ 22334, 10, -4 },
{ 85238, 10, -4 },
{ 72155, 10, -4 },
{ 100105, 10, -4 },
{ 100105, 10, -4 },
{ 0, 10, 0 },
{ 5333, 10, -4 },
{ 90528, 10, -4 },
{ 49446, 10, -4 },
{ 54858, 10, -4 },
{ 58843, 10, -4 },
{ 37877, 10, -4 },
{ 44077, 10, -4 },
{ 50277, 10, -4 },
{ 38517, 10, -4 },
{ 30047, 10, -4 },
{ 32317, 10, -4 },
{ 47368, 10, -4 },
{ 38708, 10, -4 },
{ 66767, 10, -4 },
{ 38708, 10, -4 },
{ 66767, 10, -4 },
{ 47177, 10, -4 },
{ 38708, 10, -4 },
{ 40977, 10, -4 },
{ 66767, 10, -4 }
},
y {
{ 41546, 10, -4 },
{ 62, 10, -2 },
{ 46328, 10, -4 },
{ 46546, 10, -4 },
{ 16304, 10, -4 },
{ 46892, 10, -4 },
{ 46787, 10, -4 },
{ 47322, 10, -4 },
{ 147042, 10, -4 },
{ 132042, 10, -4 },
{ 3182, 10, -3 },
{ 21546, 10, -4 },
{ 31546, 10, -4 },
{ 16546, 10, -4 },
{ 16199, 10, -4 },
{ 21546, 10, -4 },
{ 36546, 10, -4 },
{ 31546, 10, -4 },
{ 36892, 10, -4 },
{ 21337, 10, -4 },
{ 31754, 10, -4 },
{ 16199, 10, -4 },
{ 36892, 10, -4 },
{ 21337, 10, -4 },
{ 31754, 10, -4 },
{ 62, 10, -2 },
{ 36787, 10, -4 },
{ 15768, 10, -4 },
{ 37323, 10, -4 },
{ 21121, 10, -4 },
{ 3197, 10, -3 },
{ 87042, 10, -4 },
{ 92042, 10, -4 },
{ 102042, 10, -4 },
{ 77042, 10, -4 },
{ 92042, 10, -4 },
{ 122042, 10, -4 },
{ 132042, 10, -4 },
{ 107042, 10, -4 },
{ 107042, 10, -4 },
{ 117042, 10, -4 },
{ 117042, 10, -4 },
{ 137042, 10, -4 },
{ 137042, 10, -4 },
{ 13046, 10, -4 },
{ 11796, 10, -4 },
{ 11796, 10, -4 },
{ 13172, 10, -4 },
{ 46295, 10, -4 },
{ 3038, 10, -4 },
{ 6271, 10, -4 },
{ 0, 10, 0 },
{ 6128, 10, -4 },
{ 47475, 10, -4 },
{ 9569, 10, -4 },
{ 50053, 10, -4 },
{ 18, 10, -1 },
{ 35091, 10, -4 },
{ 34941, 10, -4 },
{ 2562, 10, -3 },
{ 50484, 10, -4 },
{ 83942, 10, -4 },
{ 86216, 10, -4 },
{ 93119, 10, -4 },
{ 77042, 10, -4 },
{ 70842, 10, -4 },
{ 77042, 10, -4 },
{ 97412, 10, -4 },
{ 95142, 10, -4 },
{ 86673, 10, -4 },
{ 128942, 10, -4 },
{ 103942, 10, -4 },
{ 103942, 10, -4 },
{ 120142, 10, -4 },
{ 120142, 10, -4 },
{ 142411, 10, -4 },
{ 140142, 10, -4 },
{ 131673, 10, -4 },
{ 150142, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic
},
aid1 {
12,
13,
15,
16,
16,
18,
22,
23,
24,
24,
25,
28,
29,
30,
34,
34,
37,
37,
38,
39,
40
},
aid2 {
45,
1,
2,
18,
22,
23,
24,
25,
25,
28,
29,
30,
31,
31,
39,
40,
41,
42,
43,
41,
42
}
}
}
}
}
},
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 { 101, 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 7
},
{
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 5
},
{
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 '00000371F07E3C000000000000000000000000000000000000003060
C1820000000000C15400001E00100800000D54A19802320EC04002008802A1D218028200002420
000888014608C809373E8A951280714025E015099907FAEEF4EEE000030000180000C000060000
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 "(4aS,12aR)-1,4,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-
4a,5-dihydro-4H-tetracene-2-carboxamide;2-(4-isobutylphenyl)propanoic acid"
},
{
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 "(4aS,12aR)-1,4,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-
4a,5-dihydro-4H-tetracene-2-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aS,12aR)-1,4,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4a,5-dihydro-4H-tetracene-2-c
arboxamide;2-[4-(2-methylpropyl)phenyl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aS,12aR)-1,4,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-
4a,5-dihydro-4H-tetracene-2-carboxamide;2-[4-(2-methylpropyl)phenyl]propanoic
acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aS,12aR)-6-methyl-1,4,10,11,12a-pentakis(oxidanyl)-3,12-
bis(oxidanylidene)-4a,5-dihydro-4H-tetracene-2-carboxamide;2-[4-(2-methylpropy
l)phenyl]propanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aS,12aR)-1,4,10,11,12a-pentahydroxy-3,12-diketo-6-methyl
-4a,5-dihydro-4H-tetracene-2-carboxamide;2-(4-isobutylphenyl)propionic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H17NO8.C13H18O2/c1-6-7-3-2-4-10(22)11(7)15(24)
12-8(6)5-9-14(23)16(25)13(19(21)28)18(27)20(9,29)17(12)26;1-9(2)8-11-4-6-12(7-
5-11)10(3)13(14)15/h2-4,9,14,22-24,27,29H,5H2,1H3,(H2,21,28);4-7,9-10H,8H2,1-3
H3,(H,14,15)/t9-,14?,20-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BLGUYJKNIAHMES-KHVZNMDISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "605.22609631"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C33H35NO10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "605.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C2C=CC=C(C2=C(C3=C1CC4C(C(=O)C(=C(C4(C3=O)O)O)C(=O)N)O
)O)O.CC(C)CC1=CC=C(C=C1)C(C)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=CC=C(C2=C(C3=C1C[C@H]4C(C(=O)C(=C([C@]4(C3=O)O)O)C
(=O)N)O)O)O.CC(C)CC1=CC=C(C=C1)C(C)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 { 216, 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 "605.22609631"
}
},
count {
heavy-atom 44,
atom-chiral 4,
atom-chiral-def 2,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}