PC-Compounds ::= {
{
id {
id cid 156935
},
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,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108
},
element {
o,
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,
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,
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,
9,
10,
10,
11,
11,
12,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
32,
32,
33,
33,
33,
34,
35,
36,
36,
36,
37,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
46,
46,
47,
48,
49,
49,
50,
51,
51,
51,
52,
53,
53,
54,
54,
55
},
aid2 {
18,
21,
21,
22,
19,
28,
16,
78,
28,
32,
29,
41,
31,
98,
41,
46,
34,
99,
35,
100,
45,
105,
47,
48,
52,
108,
17,
39,
40,
18,
23,
27,
19,
20,
56,
24,
57,
22,
58,
21,
59,
60,
61,
33,
62,
25,
63,
64,
26,
34,
26,
65,
66,
35,
36,
67,
68,
30,
69,
31,
32,
70,
31,
71,
72,
73,
42,
74,
75,
76,
77,
37,
38,
79,
80,
81,
38,
47,
48,
82,
83,
84,
85,
86,
87,
43,
88,
89,
90,
91,
44,
92,
93,
45,
94,
95,
46,
96,
51,
97,
49,
50,
50,
53,
52,
101,
102,
103,
54,
55,
104,
55,
106,
107
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
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,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 4,
top 18,
bottom 23,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 20,
bottom 19,
below 56,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 16,
bottom 24,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 17,
bottom 22,
below 58,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 1,
top 20,
bottom 2,
below 61,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 2,
top 33,
bottom 19,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 3,
top 30,
bottom 5,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 6,
top 31,
bottom 32,
below 70,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 7,
top 30,
bottom 29,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 5,
top 42,
bottom 29,
below 74,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 6,
top 43,
bottom 8,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 11,
top 44,
bottom 46,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 8,
top 51,
bottom 45,
below 97,
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108
},
conformers {
{
x {
{ 123923, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 104923, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 14141, 10, -3 },
{ 141872, 10, -4 },
{ 2, 10, 0 },
{ 158889, 10, -4 },
{ 159359, 10, -4 },
{ 177735, 10, -4 },
{ 106603, 10, -4 },
{ 114922, 10, -4 },
{ 106603, 10, -4 },
{ 123923, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 115043, 10, -4 },
{ 132924, 10, -4 },
{ 124162, 10, -4 },
{ 133039, 10, -4 },
{ 109856, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 141526, 10, -4 },
{ 141757, 10, -4 },
{ 99856, 10, -4 },
{ 150243, 10, -4 },
{ 150359, 10, -4 },
{ 115263, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 15912, 10, -3 },
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{ 16824, 10, -3 },
{ 16836, 10, -3 },
{ 2, 10, 0 },
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{ 187111, 10, -4 },
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{ 115665, 10, -4 },
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{ 45981, 10, -4 },
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{ 51541, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 23291, 10, -4 },
{ 2866, 10, -3 },
{ 77331, 10, -4 },
{ 146743, 10, -4 },
{ 136539, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 177343, 10, -4 },
{ 2, 10, 0 },
{ 192504, 10, -4 },
{ 192306, 10, -4 },
{ 183105, 10, -4 }
},
y {
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{ 4302, 10, -4 },
{ 24301, 10, -4 },
{ -11018, 10, -4 },
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{ 4302, 10, -4 },
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{ 34302, 10, -4 },
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{ -5698, 10, -4 },
{ 19302, 10, -4 },
{ 19302, 10, -4 },
{ 9302, 10, -4 },
{ 9302, 10, -4 },
{ -21357, 10, -4 },
{ -10941, 10, -4 },
{ -2639, 10, -3 },
{ -20941, 10, -4 },
{ -232, 10, -3 },
{ 19302, 10, -4 },
{ 9302, 10, -4 },
{ 9302, 10, -4 },
{ 4302, 10, -4 },
{ 19302, 10, -4 },
{ 4302, 10, -4 },
{ -5842, 10, -4 },
{ -2584, 10, -3 },
{ -2397, 10, -4 },
{ -10741, 10, -4 },
{ -2074, 10, -3 },
{ 39302, 10, -4 },
{ 39302, 10, -4 },
{ 9302, 10, -4 },
{ 24301, 10, -4 },
{ 19302, 10, -4 },
{ 24301, 10, -4 },
{ 19302, 10, -4 },
{ 9302, 10, -4 },
{ -5291, 10, -4 },
{ -25983, 10, -4 },
{ -10325, 10, -4 },
{ -2074, 10, -3 },
{ 4302, 10, -4 },
{ -26202, 10, -4 },
{ -4648, 10, -4 },
{ -2074, 10, -3 },
{ -9891, 10, -4 },
{ 27402, 10, -4 },
{ -2609, 10, -4 },
{ 16202, 10, -4 },
{ 18225, 10, -4 },
{ 25128, 10, -4 },
{ 3102, 10, -4 },
{ 3102, 10, -4 },
{ -20367, 10, -4 },
{ -27218, 10, -4 },
{ -31226, 10, -4 },
{ -31041, 10, -4 },
{ -155, 10, -4 },
{ 3777, 10, -4 },
{ 25502, 10, -4 },
{ 3102, 10, -4 },
{ 3475, 10, -4 },
{ 10378, 10, -4 },
{ 1202, 10, -4 },
{ 25502, 10, -4 },
{ 9671, 10, -4 },
{ 1202, 10, -4 },
{ -1068, 10, -4 },
{ -16412, 10, -4 },
{ 3803, 10, -4 },
{ -2445, 10, -4 },
{ -8597, 10, -4 },
{ 33932, 10, -4 },
{ 42402, 10, -4 },
{ 44671, 10, -4 },
{ 44671, 10, -4 },
{ 42402, 10, -4 },
{ 33932, 10, -4 },
{ 3102, 10, -4 },
{ 29671, 10, -4 },
{ 27402, 10, -4 },
{ 18932, 10, -4 },
{ 18225, 10, -4 },
{ 25128, 10, -4 },
{ 29051, 10, -4 },
{ 29051, 10, -4 },
{ 16202, 10, -4 },
{ 3102, 10, -4 },
{ -8798, 10, -4 },
{ 732, 10, -3 },
{ -39001, 10, -4 },
{ 9671, 10, -4 },
{ 1202, 10, -4 },
{ -1068, 10, -4 },
{ 155, 10, -3 },
{ 30502, 10, -4 },
{ -23799, 10, -4 },
{ -6709, 10, -4 },
{ -39302, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
21,
22,
24,
24,
26,
28,
29,
31,
32,
34,
35,
37,
41,
45,
46,
49,
49,
50,
52,
53,
54
},
aid2 {
4,
15,
1,
3,
1,
33,
26,
34,
35,
3,
6,
7,
42,
37,
38,
38,
6,
11,
51,
50,
53,
52,
54,
55,
55
}
}
}
}
}
},
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 { 137, 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 "2021.10.14"
},
value ival 15
},
{
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 6
},
{
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 8
},
{
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 '00000371F07E3C000000000000000000000000000000000000003468
D1820000000000C14000001E00000800000C7CF19807320E830006008802A05200000200002420
000888010E08C81B373682B51AA7714027E0111FB987CBECFCCEC100030000180000C200060000
308000000000000000'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 "(9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,
6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-meth
yl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,9,11
-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-dione"
},
{
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 "(9R,10R)-10-[[(2S,4S,5S,6S)-4-(dimethylamino)-5-[[(2S,4S,5
S,6S)-4-hydroxy-5-[[(2S,5S,6S)-5-hydroxy-6-methyl-2-oxanyl]oxy]-6-methyl-2-oxa
nyl]oxy]-6-methyl-2-oxanyl]oxy]-9-ethyl-4,6,9,11-tetrahydroxy-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 "(9R,10R)-10-[(2S,4S,5S,
6S)-4-(dimethylamino)-5-[(2S,4S,5S,6S)-4-hy
droxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-met
hyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihy
dro-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 "(9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,
6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]
oxy-6-methyloxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrahydroxy-8,10-dihydro-7H-tetrac
ene-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 "(9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-6-methyl-5-[(
2S,4S,5S,6S)-6-methyl-5-[(2S,5S,6S)-6-methyl-5-oxidanyl-oxan-2-yl]oxy-4-oxidan
yl-oxan-2-yl]oxy-oxan-2-yl]oxy-9-ethyl-4,6,9,11-tetrakis(oxidanyl)-8,10-dihydr
o-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 "(9R,10R)-10-[(2S,4S,5S,6S)-4-(dimethylamino)-5-[(2S,4S,5S,
6S)-4-hydroxy-5-[(2S,5S,6S)-5-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-6-meth
yl-tetrahydropyran-2-yl]oxy-6-methyl-tetrahydropyran-2-yl]oxy-9-ethyl-4,6,9,11
-tetrahydroxy-8,10-dihydro-7H-tetracene-5,12-quinone"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C40H53NO14/c1-7-40(49)14-13-21-30(36(48)32-31(34(
21)46)35(47)29-20(33(32)45)9-8-10-24(29)43)39(40)55-27-15-22(41(5)6)37(18(3)51
-27)54-28-16-25(44)38(19(4)52-28)53-26-12-11-23(42)17(2)50-26/h8-10,17-19,22-2
3,25-28,37-39,42-44,46,48-49H,7,11-16H2,1-6H3/t17-,18-,19-,22-,23-,25-,26-,27-
,28-,37+,38+,39+,40+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MYQIMJTUIOIEOX-LVWNLLCFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 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 "771.34660536"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C40H53NO14"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "771.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1(CCC2=C(C1OC3CC(C(C(O3)C)OC4CC(C(C(O4)C)OC5CCC(C(O5)C)
O)O)N(C)C)C(=C6C(=C2O)C(=O)C7=C(C6=O)C=CC=C7O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@]1(CCC2=C([C@H]1O[C@H]3C[C@@H]([C@@H]([C@@H](O3)C)O[C
@H]4C[C@@H]([C@@H]([C@@H](O4)C)O[C@H]5CC[C@@H]([C@@H](O5)C)O)O)N(C)C)C(=C6C(=C
2O)C(=O)C7=C(C6=O)C=CC=C7O)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 "2021.10.14"
},
value fval { 214, 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 "771.34660536"
}
},
count {
heavy-atom 55,
atom-chiral 13,
atom-chiral-def 13,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}