PC-Compounds ::= {
{
id {
id cid 11969781
},
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,
80,
81,
82,
83
},
element {
o,
o,
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
30,
30,
31,
32,
33,
34,
34,
35,
36,
36,
37,
38,
39,
39,
40,
41,
41,
41,
42,
43,
43,
44,
44,
45,
46,
46,
46
},
aid2 {
18,
19,
18,
20,
17,
68,
29,
30,
21,
69,
29,
41,
31,
72,
33,
73,
32,
36,
78,
37,
38,
42,
46,
15,
26,
27,
16,
17,
47,
18,
48,
49,
20,
50,
51,
22,
23,
52,
28,
53,
22,
24,
32,
54,
55,
25,
31,
25,
56,
57,
33,
29,
58,
59,
30,
60,
61,
62,
63,
64,
65,
66,
67,
34,
36,
35,
35,
37,
38,
70,
71,
39,
40,
40,
42,
43,
74,
75,
76,
44,
45,
77,
45,
79,
80,
81,
82,
83
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 14,
top 16,
bottom 17,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 15,
bottom 20,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 2,
bottom 16,
below 51,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 1,
top 22,
bottom 23,
below 52,
parity any,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 17,
bottom 28,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 5,
top 24,
bottom 22,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 4,
top 6,
bottom 26,
below 65,
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,
80,
81,
82,
83
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 41131, 10, -4 },
{ 25369, 10, -4 },
{ 77497, 10, -4 },
{ 7796, 10, -3 },
{ 36266, 10, -4 },
{ 46531, 10, -4 },
{ 94976, 10, -4 },
{ 95447, 10, -4 },
{ 113342, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 5113, 10, -3 },
{ 5101, 10, -3 },
{ 69011, 10, -4 },
{ 6025, 10, -3 },
{ 69127, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 77613, 10, -4 },
{ 46264, 10, -4 },
{ 77844, 10, -4 },
{ 8633, 10, -3 },
{ 86446, 10, -4 },
{ 51397, 10, -4 },
{ 95207, 10, -4 },
{ 95447, 10, -4 },
{ 104327, 10, -4 },
{ 104447, 10, -4 },
{ 25369, 10, -4 },
{ 113573, 10, -4 },
{ 113823, 10, -4 },
{ 123073, 10, -4 },
{ 123198, 10, -4 },
{ 121884, 10, -4 },
{ 48059, 10, -4 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 65386, 10, -4 },
{ 3403, 10, -3 },
{ 44914, 10, -4 },
{ 48852, 10, -4 },
{ 6435, 10, -3 },
{ 56369, 10, -4 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 22269, 10, -4 },
{ 3403, 10, -3 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 2, 10, 0 },
{ 37949, 10, -4 },
{ 56085, 10, -4 },
{ 56208, 10, -4 },
{ 8283, 10, -3 },
{ 72627, 10, -4 },
{ 19169, 10, -4 },
{ 25369, 10, -4 },
{ 31569, 10, -4 },
{ 113823, 10, -4 },
{ 49714, 10, -4 },
{ 128393, 10, -4 },
{ 128591, 10, -4 },
{ 118661, 10, -4 },
{ 127181, 10, -4 },
{ 125108, 10, -4 }
},
y {
{ 1483, 10, -4 },
{ 1483, 10, -4 },
{ -18517, 10, -4 },
{ -48517, 10, -4 },
{ 27296, 10, -4 },
{ -48517, 10, -4 },
{ 1627, 10, -4 },
{ 41624, 10, -4 },
{ 36032, 10, -4 },
{ 53196, 10, -4 },
{ 1079, 10, -4 },
{ 41768, 10, -4 },
{ 435, 10, -4 },
{ -28517, 10, -4 },
{ -18517, 10, -4 },
{ -13517, 10, -4 },
{ -13517, 10, -4 },
{ -3517, 10, -4 },
{ 11483, 10, -4 },
{ -3517, 10, -4 },
{ 27141, 10, -4 },
{ 16726, 10, -4 },
{ 16726, 10, -4 },
{ 32175, 10, -4 },
{ 26725, 10, -4 },
{ -33517, 10, -4 },
{ -33517, 10, -4 },
{ 1483, 10, -4 },
{ -43517, 10, -4 },
{ -43517, 10, -4 },
{ 11626, 10, -4 },
{ 35878, 10, -4 },
{ 31625, 10, -4 },
{ 16526, 10, -4 },
{ 26525, 10, -4 },
{ 4446, 10, -3 },
{ 11076, 10, -4 },
{ 31768, 10, -4 },
{ 16109, 10, -4 },
{ 26525, 10, -4 },
{ -58517, 10, -4 },
{ 10433, 10, -4 },
{ 31986, 10, -4 },
{ 15676, 10, -4 },
{ 26525, 10, -4 },
{ -4764, 10, -4 },
{ -21617, 10, -4 },
{ -19343, 10, -4 },
{ -12441, 10, -4 },
{ -19717, 10, -4 },
{ 2683, 10, -4 },
{ 8393, 10, -4 },
{ 2683, 10, -4 },
{ 17857, 10, -4 },
{ 10913, 10, -4 },
{ 36826, 10, -4 },
{ 3701, 10, -3 },
{ -27691, 10, -4 },
{ -34594, 10, -4 },
{ -34594, 10, -4 },
{ -27691, 10, -4 },
{ 6852, 10, -4 },
{ 4583, 10, -4 },
{ -3886, 10, -4 },
{ -49717, 10, -4 },
{ -49343, 10, -4 },
{ -4244, 10, -3 },
{ -15417, 10, -4 },
{ 21975, 10, -4 },
{ 40402, 10, -4 },
{ 48371, 10, -4 },
{ -1535, 10, -4 },
{ 44786, 10, -4 },
{ -58517, 10, -4 },
{ -64717, 10, -4 },
{ -58517, 10, -4 },
{ 38186, 10, -4 },
{ 58517, 10, -4 },
{ 12493, 10, -4 },
{ 29583, 10, -4 },
{ -1006, 10, -3 },
{ -7987, 10, -4 },
{ 533, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
17,
18,
19,
20,
21,
23,
23,
25,
29,
31,
33,
34,
39,
39,
40,
42,
43,
44
},
aid2 {
14,
3,
1,
1,
28,
5,
25,
31,
33,
6,
34,
35,
35,
40,
42,
43,
44,
45,
45
}
}
}
}
}
},
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 { 116, 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 14
},
{
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 7
},
{
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 '00000371F07E3C000000000000000000000000000000000000003C68
C1820000000000C14000001E00000800000C7CF19807320E830006008802A05200020208002420
000888014E08C81F373686B51AA7716027E0119FB987CBECFCCEC100030000180000C200061000
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 "(9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-
(2-methoxymorpholin-4-yl)-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-8,10-dih
ydro-7H-tetracene-5,12-dione"
},
{
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 "(9S)-6,9,11-trihydroxy-7-[[5-hydroxy-4-(2-methoxy-4-morpho
linyl)-6-methyl-2-oxanyl]oxy]-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-
7H-tetracene-5,12-dione"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hyd
roxy-4-(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-
7H-tetracene-5,12-dione"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9S)-6,9,11-trihydroxy-9-(2-hydroxyacetyl)-7-[5-hydroxy-4-
(2-methoxymorpholin-4-yl)-6-methyloxan-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetr
acene-5,12-dione"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9S)-4-methoxy-7-[4-(2-methoxymorpholin-4-yl)-6-methyl-5-o
xidanyl-oxan-2-yl]oxy-6,9,11-tris(oxidanyl)-9-(2-oxidanylethanoyl)-8,10-dihydr
o-7H-tetracene-5,12-dione"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9S)-9-glycoloyl-6,9,11-trihydroxy-7-[5-hydroxy-4-(2-metho
xymorpholino)-6-methyl-tetrahydropyran-2-yl]oxy-4-methoxy-8,10-dihydro-7H-tetr
acene-5,12-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C32H37NO13/c1-14-27(36)17(33-7-8-44-22(12-33)43-3
)9-21(45-14)46-19-11-32(41,20(35)13-34)10-16-24(19)31(40)26-25(29(16)38)28(37)
15-5-4-6-18(42-2)23(15)30(26)39/h4-6,14,17,19,21-22,27,34,36,38,40-41H,7-13H2,
1-3H3/t14?,17?,19?,21?,22?,27?,32-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CTMCWCONSULRHO-WQKZQJHCSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 17, 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 "643.22649023"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C32H37NO13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "643.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=
C5)OC)O)(C(=O)CO)O)N6CCOC(C6)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C(C(CC(O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(
=CC=C5)OC)O)(C(=O)CO)O)N6CCOC(C6)OC)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 { 202, 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 "643.22649023"
}
},
count {
heavy-atom 46,
atom-chiral 7,
atom-chiral-def 1,
atom-chiral-undef 6,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}