PC-Compounds ::= {
{
id {
id cid 71103228
},
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
},
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,
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,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
18,
18,
18,
19,
20,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
30,
31,
31,
32,
32,
32,
33
},
aid2 {
12,
25,
13,
40,
17,
19,
50,
20,
22,
51,
30,
59,
29,
15,
26,
27,
29,
57,
58,
12,
13,
15,
34,
14,
35,
17,
19,
16,
18,
36,
20,
37,
17,
22,
23,
38,
39,
21,
21,
29,
24,
24,
28,
30,
32,
41,
42,
43,
44,
45,
46,
47,
48,
31,
49,
33,
33,
52,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
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,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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 14,
bottom 11,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 11,
bottom 17,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 16,
bottom 18,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 9,
top 11,
bottom 20,
below 37,
parity clockwise,
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
},
conformers {
{
x {
{ 69338, 10, -4 },
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 48427, 10, -4 },
{ 34037, 10, -4 },
{ 86822, 10, -4 },
{ 105194, 10, -4 },
{ 34075, 10, -4 },
{ 51854, 10, -4 },
{ 25357, 10, -4 },
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 60678, 10, -4 },
{ 77998, 10, -4 },
{ 51738, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 86938, 10, -4 },
{ 51738, 10, -4 },
{ 42678, 10, -4 },
{ 42678, 10, -4 },
{ 86938, 10, -4 },
{ 95998, 10, -4 },
{ 95998, 10, -4 },
{ 77998, 10, -4 },
{ 43252, 10, -4 },
{ 60572, 10, -4 },
{ 10531, 10, -3 },
{ 34037, 10, -4 },
{ 10531, 10, -3 },
{ 114748, 10, -4 },
{ 77998, 10, -4 },
{ 114748, 10, -4 },
{ 66047, 10, -4 },
{ 63969, 10, -4 },
{ 77933, 10, -4 },
{ 57149, 10, -4 },
{ 82892, 10, -4 },
{ 90874, 10, -4 },
{ 56693, 10, -4 },
{ 84104, 10, -4 },
{ 80119, 10, -4 },
{ 4009, 10, -3 },
{ 37919, 10, -4 },
{ 46414, 10, -4 },
{ 57534, 10, -4 },
{ 65976, 10, -4 },
{ 63609, 10, -4 },
{ 105238, 10, -4 },
{ 42334, 10, -4 },
{ 92155, 10, -4 },
{ 120105, 10, -4 },
{ 71798, 10, -4 },
{ 77998, 10, -4 },
{ 84198, 10, -4 },
{ 120105, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 110528, 10, -4 }
},
y {
{ -14469, 10, -4 },
{ 20531, 10, -4 },
{ 25531, 10, -4 },
{ 25313, 10, -4 },
{ -4711, 10, -4 },
{ 25877, 10, -4 },
{ 26307, 10, -4 },
{ 25772, 10, -4 },
{ -14815, 10, -4 },
{ 10806, 10, -4 },
{ 531, 10, -4 },
{ -4469, 10, -4 },
{ 10531, 10, -4 },
{ 531, 10, -4 },
{ -4816, 10, -4 },
{ 10531, 10, -4 },
{ 15531, 10, -4 },
{ -4816, 10, -4 },
{ 15877, 10, -4 },
{ 323, 10, -4 },
{ 10739, 10, -4 },
{ 15877, 10, -4 },
{ 323, 10, -4 },
{ 10739, 10, -4 },
{ -19469, 10, -4 },
{ -19915, 10, -4 },
{ -19715, 10, -4 },
{ -5247, 10, -4 },
{ 15772, 10, -4 },
{ 16308, 10, -4 },
{ 106, 10, -4 },
{ -29469, 10, -4 },
{ 10956, 10, -4 },
{ 3631, 10, -4 },
{ -7569, 10, -4 },
{ -7969, 10, -4 },
{ -7843, 10, -4 },
{ -9514, 10, -4 },
{ -9606, 10, -4 },
{ 2528, 10, -3 },
{ -20546, 10, -4 },
{ -13643, 10, -4 },
{ -14582, 10, -4 },
{ -23077, 10, -4 },
{ -25248, 10, -4 },
{ -2512, 10, -3 },
{ -22753, 10, -4 },
{ -1431, 10, -3 },
{ -11446, 10, -4 },
{ 2646, 10, -3 },
{ 29038, 10, -4 },
{ -3015, 10, -4 },
{ -29469, 10, -4 },
{ -35669, 10, -4 },
{ -29469, 10, -4 },
{ 14076, 10, -4 },
{ 13926, 10, -4 },
{ 4606, 10, -4 },
{ 29469, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
13,
14,
15,
23,
23,
24,
28,
30,
31
},
aid2 {
12,
2,
36,
9,
24,
28,
30,
31,
33,
33
}
}
}
}
}
},
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 { 956, 10, 0 }
},
{
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 9
},
{
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 5
},
{
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 4
},
{
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
81000000000000810000001E00100800000D7CE198063206834006008802A15210028200002020
00088801CE08C809273E8A913286700027E011099907FEEEFCAE8000010000180000C000061000
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 "(4S,5S,5aR,12aR)-4-(dimethylamino)-5-ethoxy-1,10,11,12a-te
trahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-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 "(4S,5S,5aR,12aR)-4-(dimethylamino)-5-ethoxy-1,10,11,12a-te
trahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-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 "(4S,5S,5aR,12aR)
-4-(dimethylamino)-5-ethoxy-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-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 "(4S,5S,5aR,12aR)-4-(dimethylamino)-5-ethoxy-1,10,11,12a-te
trahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-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 "(4S,5S,5aR,12aR)-4-(dimethylamino)-5-ethoxy-1,10,11,12a-te
trakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-c
arboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,5S,5aR,12aR)-4-(dimethylamino)-5-ethoxy-1,10,11,12a-te
trahydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-4H-tetracene-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/C23H26N2O8/c1-4-33-19-10-8-9-6-5-7-11(26)12(9)17(
27)13(10)20(29)23(32)15(19)16(25(2)3)18(28)14(21(23)30)22(24)31/h5-7,10,15-16,
19,26-27,30,32H,4,8H2,1-3H3,(H2,24,31)/t10-,15?,16+,19+,23+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NWUQFFSNCVJUSM-ZUKZSFJUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "458.16891579"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H26N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "458.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1C2CC3=C(C(=CC=C3)O)C(=C2C(=O)C4(C1C(C(=O)C(=C4O)C(=O)
N)N(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 "CCO[C@H]1[C@@H]2CC3=C(C(=CC=C3)O)C(=C2C(=O)[C@]4(C1[C@@H](
C(=O)C(=C4O)C(=O)N)N(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 { 171, 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 "458.16891579"
}
},
count {
heavy-atom 33,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}