PC-Compounds ::= {
{
id {
id cid 42890
},
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
},
element {
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,
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,
4,
5,
5,
6,
6,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25,
26,
27,
27,
27,
28,
28,
28,
29,
30,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
11,
17,
17,
21,
12,
48,
20,
57,
22,
58,
24,
59,
23,
29,
30,
19,
52,
53,
13,
15,
37,
13,
14,
23,
38,
39,
16,
40,
41,
16,
22,
24,
18,
42,
19,
44,
45,
20,
43,
21,
46,
27,
47,
25,
28,
26,
26,
29,
30,
49,
50,
51,
54,
55,
56,
31,
32,
32,
33,
34,
35,
60,
36,
61,
36,
62,
63
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 13,
bottom 15,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 14,
bottom 13,
below 23,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 18,
bottom 2,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 10,
top 18,
bottom 20,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 4,
top 19,
bottom 21,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 2,
top 27,
bottom 20,
below 47,
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,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 72925, 10, -4 },
{ 25369, 10, -4 },
{ 68878, 10, -4 },
{ 103748, 10, -4 },
{ 78058, 10, -4 },
{ 77143, 10, -4 },
{ 112616, 10, -4 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 77791, 10, -4 },
{ 68711, 10, -4 },
{ 8671, 10, -3 },
{ 77711, 10, -4 },
{ 86429, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 77596, 10, -4 },
{ 82924, 10, -4 },
{ 95031, 10, -4 },
{ 86198, 10, -4 },
{ 94915, 10, -4 },
{ 25369, 10, -4 },
{ 92923, 10, -4 },
{ 85917, 10, -4 },
{ 103956, 10, -4 },
{ 94835, 10, -4 },
{ 103916, 10, -4 },
{ 94543, 10, -4 },
{ 113333, 10, -4 },
{ 103833, 10, -4 },
{ 113291, 10, -4 },
{ 68683, 10, -4 },
{ 62598, 10, -4 },
{ 66643, 10, -4 },
{ 88957, 10, -4 },
{ 92788, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 2866, 10, -3 },
{ 3403, 10, -3 },
{ 66726, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 3732, 10, -3 },
{ 48059, 10, -4 },
{ 93018, 10, -4 },
{ 99122, 10, -4 },
{ 92827, 10, -4 },
{ 2, 10, 0 },
{ 68807, 10, -4 },
{ 10382, 10, -3 },
{ 89103, 10, -4 },
{ 118702, 10, -4 },
{ 103737, 10, -4 },
{ 118636, 10, -4 }
},
y {
{ -4839, 10, -4 },
{ -4839, 10, -4 },
{ -34096, 10, -4 },
{ -2484, 10, -3 },
{ 10233, 10, -4 },
{ -9365, 10, -4 },
{ -42678, 10, -4 },
{ 25644, 10, -4 },
{ 5707, 10, -4 },
{ -3484, 10, -3 },
{ -9839, 10, -4 },
{ -25359, 10, -4 },
{ -20256, 10, -4 },
{ -19978, 10, -4 },
{ -4666, 10, -4 },
{ -9566, 10, -4 },
{ -9839, 10, -4 },
{ -1984, 10, -3 },
{ -2484, 10, -3 },
{ -1984, 10, -3 },
{ -9839, 10, -4 },
{ 5333, 10, -4 },
{ -33941, 10, -4 },
{ -4466, 10, -4 },
{ 10433, 10, -4 },
{ 5534, 10, -4 },
{ -4839, 10, -4 },
{ -33787, 10, -4 },
{ 20846, 10, -4 },
{ 10707, 10, -4 },
{ 26227, 10, -4 },
{ 21123, 10, -4 },
{ 37073, 10, -4 },
{ 26512, 10, -4 },
{ 42678, 10, -4 },
{ 37362, 10, -4 },
{ -3639, 10, -4 },
{ -19218, 10, -4 },
{ -26101, 10, -4 },
{ -25756, 10, -4 },
{ -18753, 10, -4 },
{ -3639, 10, -4 },
{ -2794, 10, -3 },
{ -25666, 10, -4 },
{ -18763, 10, -4 },
{ -1674, 10, -3 },
{ -3639, 10, -4 },
{ -34191, 10, -4 },
{ 53, 10, -3 },
{ -1739, 10, -4 },
{ -10209, 10, -4 },
{ -3794, 10, -3 },
{ -3794, 10, -3 },
{ -39986, 10, -4 },
{ -33692, 10, -4 },
{ -27588, 10, -4 },
{ -21739, 10, -4 },
{ 16432, 10, -4 },
{ -15565, 10, -4 },
{ 40048, 10, -4 },
{ 23412, 10, -4 },
{ 48877, 10, -4 },
{ 40503, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
15,
15,
16,
17,
19,
20,
21,
22,
24,
25,
31,
31,
32,
33,
34,
35
},
aid2 {
1,
3,
16,
22,
24,
1,
10,
4,
27,
25,
26,
26,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
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 { 912, 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 10
},
{
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 '00000371E07A3C000000000000000000000000000000000000003460
C1820000000000C14000001E00100800000C7CF19807320E804006008802A05200020200002420
000888814408C81B373682B51AA2714027F0110FB987CBECFCCEC100030000180000C200061000
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 "(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-meth
yl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-d
ione"
},
{
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 "(7S,9S)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-met
hyl-2-oxanyl]oxy]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione"
},
{
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 "(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy-6,9,11-trihydroxy-8,
10-dihydro-7H-tetracene-5,12-dione"
},
{
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 "(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-meth
yloxan-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione"
},
{
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 "(7S,9S)-7-[(2R,4S,5S,6S)-4-azanyl-6-methyl-5-oxidanyl-oxan
-2-yl]oxy-9-ethanoyl-6,9,11-tris(oxidanyl)-8,10-dihydro-7H-tetracene-5,12-dione"
},
{
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 "(7S,9S)-9-acetyl-7-[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-meth
yl-tetrahydropyran-2-yl]oxy-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-q
uinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H27NO9/c1-10-21(29)15(27)7-17(35-10)36-16-9-26
(34,11(2)28)8-14-18(16)25(33)20-19(24(14)32)22(30)12-5-3-4-6-13(12)23(20)31/h3
-6,10,15-17,21,29,32-34H,7-9,27H2,1-2H3/t10-,15-,16-,17-,21+,26-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XDXDZDZNSLXDNA-TZNDIEGXSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 19, 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 "497.16858144"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H27NO9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "497.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=CC=CC=C5C4=O)
O)(C(=O)C)O)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@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=
C3O)C(=O)C5=CC=CC=C5C4=O)O)(C(=O)C)O)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 { 177, 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 "497.16858144"
}
},
count {
heavy-atom 36,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 54
}
}
}