PC-Compounds ::= {
{
id {
id cid 16757835
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
21,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
33,
33,
33,
34,
34,
34,
35,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
50,
51,
51,
52,
52,
53,
54,
55,
55,
56,
56,
57,
58,
59,
59,
60,
60
},
aid2 {
35,
41,
36,
42,
35,
43,
36,
44,
33,
89,
34,
90,
37,
91,
38,
92,
39,
93,
40,
94,
31,
32,
49,
95,
50,
96,
59,
97,
60,
98,
61,
99,
62,
100,
61,
62,
22,
23,
25,
63,
24,
26,
64,
27,
45,
28,
46,
29,
47,
30,
48,
31,
41,
32,
42,
31,
49,
32,
50,
35,
37,
65,
36,
38,
66,
67,
68,
39,
69,
40,
70,
43,
71,
44,
72,
51,
52,
59,
73,
60,
74,
53,
75,
54,
76,
55,
77,
56,
78,
57,
58,
53,
79,
54,
80,
81,
82,
57,
61,
58,
62,
83,
84,
85,
86,
87,
88
},
order {
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
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,
double,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 22,
top 25,
bottom 23,
below 63,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 26,
bottom 24,
below 64,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 35,
bottom 37,
below 65,
parity any,
type tetrahedral
},
tetrahedral {
center 34,
above 6,
top 36,
bottom 38,
below 66,
parity any,
type tetrahedral
},
tetrahedral {
center 35,
above 1,
top 33,
bottom 3,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 2,
top 34,
bottom 4,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 7,
top 33,
bottom 39,
below 69,
parity any,
type tetrahedral
},
tetrahedral {
center 38,
above 8,
top 34,
bottom 40,
below 70,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 9,
top 37,
bottom 43,
below 71,
parity any,
type tetrahedral
},
tetrahedral {
center 40,
above 10,
top 38,
bottom 44,
below 72,
parity any,
type tetrahedral
},
tetrahedral {
center 43,
above 3,
top 39,
bottom 59,
below 73,
parity any,
type tetrahedral
},
tetrahedral {
center 44,
above 4,
top 40,
bottom 60,
below 74,
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,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 104454, 10, -4 },
{ 5135, 10, -3 },
{ 121774, 10, -4 },
{ 68671, 10, -4 },
{ 104454, 10, -4 },
{ 5135, 10, -3 },
{ 121774, 10, -4 },
{ 3403, 10, -3 },
{ 139095, 10, -4 },
{ 86158, 10, -4 },
{ 86967, 10, -4 },
{ 103636, 10, -4 },
{ 69488, 10, -4 },
{ 25369, 10, -4 },
{ 147755, 10, -4 },
{ 130428, 10, -4 },
{ 42697, 10, -4 },
{ 121883, 10, -4 },
{ 51241, 10, -4 },
{ 86504, 10, -4 },
{ 8662, 10, -3 },
{ 77787, 10, -4 },
{ 95338, 10, -4 },
{ 95106, 10, -4 },
{ 78018, 10, -4 },
{ 77671, 10, -4 },
{ 95453, 10, -4 },
{ 94991, 10, -4 },
{ 78134, 10, -4 },
{ 86273, 10, -4 },
{ 86851, 10, -4 },
{ 6001, 10, -3 },
{ 113114, 10, -4 },
{ 6001, 10, -3 },
{ 113114, 10, -4 },
{ 5135, 10, -3 },
{ 121774, 10, -4 },
{ 4269, 10, -3 },
{ 130435, 10, -4 },
{ 68671, 10, -4 },
{ 104454, 10, -4 },
{ 4269, 10, -3 },
{ 130435, 10, -4 },
{ 6891, 10, -3 },
{ 104215, 10, -4 },
{ 104107, 10, -4 },
{ 69018, 10, -4 },
{ 103868, 10, -4 },
{ 69257, 10, -4 },
{ 5967, 10, -3 },
{ 113454, 10, -4 },
{ 5979, 10, -3 },
{ 113334, 10, -4 },
{ 113108, 10, -4 },
{ 60017, 10, -4 },
{ 112987, 10, -4 },
{ 60137, 10, -4 },
{ 3403, 10, -3 },
{ 139095, 10, -4 },
{ 121806, 10, -4 },
{ 51318, 10, -4 },
{ 79193, 10, -4 },
{ 93932, 10, -4 },
{ 6001, 10, -3 },
{ 107745, 10, -4 },
{ 6538, 10, -3 },
{ 113114, 10, -4 },
{ 45981, 10, -4 },
{ 116405, 10, -4 },
{ 4269, 10, -3 },
{ 130435, 10, -4 },
{ 4269, 10, -3 },
{ 130435, 10, -4 },
{ 69053, 10, -4 },
{ 104071, 10, -4 },
{ 104107, 10, -4 },
{ 69018, 10, -4 },
{ 54277, 10, -4 },
{ 118848, 10, -4 },
{ 5447, 10, -3 },
{ 118655, 10, -4 },
{ 118308, 10, -4 },
{ 54816, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 13511, 10, -3 },
{ 14308, 10, -3 },
{ 68671, 10, -4 },
{ 104454, 10, -4 },
{ 45981, 10, -4 },
{ 127144, 10, -4 },
{ 3403, 10, -3 },
{ 139095, 10, -4 },
{ 108933, 10, -4 },
{ 64192, 10, -4 },
{ 2, 10, 0 },
{ 153124, 10, -4 },
{ 135821, 10, -4 },
{ 42745, 10, -4 }
},
y {
{ -35141, 10, -4 },
{ 35141, 10, -4 },
{ -35141, 10, -4 },
{ 35141, 10, -4 },
{ -55141, 10, -4 },
{ 55141, 10, -4 },
{ -65141, 10, -4 },
{ 65141, 10, -4 },
{ -55141, 10, -4 },
{ 55141, 10, -4 },
{ -34998, 10, -4 },
{ 34998, 10, -4 },
{ -35546, 10, -4 },
{ 35546, 10, -4 },
{ -40141, 10, -4 },
{ 40141, 10, -4 },
{ -10233, 10, -4 },
{ 10233, 10, -4 },
{ 4833, 10, -4 },
{ -4833, 10, -4 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -9899, 10, -4 },
{ 9899, 10, -4 },
{ -10099, 10, -4 },
{ 10099, 10, -4 },
{ -19898, 10, -4 },
{ 19898, 10, -4 },
{ -20099, 10, -4 },
{ 20099, 10, -4 },
{ -24998, 10, -4 },
{ 24998, 10, -4 },
{ -50141, 10, -4 },
{ 50141, 10, -4 },
{ -40141, 10, -4 },
{ 40141, 10, -4 },
{ -55141, 10, -4 },
{ 55141, 10, -4 },
{ -50141, 10, -4 },
{ 50141, 10, -4 },
{ -25141, 10, -4 },
{ 25141, 10, -4 },
{ -40141, 10, -4 },
{ 40141, 10, -4 },
{ -445, 10, -3 },
{ 445, 10, -3 },
{ -4857, 10, -4 },
{ 4857, 10, -4 },
{ -25548, 10, -4 },
{ 25548, 10, -4 },
{ -19898, 10, -4 },
{ 19898, 10, -4 },
{ -9483, 10, -4 },
{ 9483, 10, -4 },
{ -10099, 10, -4 },
{ 10099, 10, -4 },
{ -20515, 10, -4 },
{ 20515, 10, -4 },
{ -35141, 10, -4 },
{ 35141, 10, -4 },
{ -5166, 10, -4 },
{ 5166, 10, -4 },
{ -665, 10, -4 },
{ 665, 10, -4 },
{ -56341, 10, -4 },
{ 47041, 10, -4 },
{ -43241, 10, -4 },
{ 33941, 10, -4 },
{ -58241, 10, -4 },
{ 58241, 10, -4 },
{ -56341, 10, -4 },
{ 56341, 10, -4 },
{ -33941, 10, -4 },
{ 33941, 10, -4 },
{ 1749, 10, -4 },
{ -1749, 10, -4 },
{ 1343, 10, -4 },
{ -1343, 10, -4 },
{ -22957, 10, -4 },
{ 22957, 10, -4 },
{ -63, 10, -2 },
{ 63, 10, -2 },
{ -23697, 10, -4 },
{ 23697, 10, -4 },
{ -30392, 10, -4 },
{ -30392, 10, -4 },
{ 30392, 10, -4 },
{ 30392, 10, -4 },
{ -61341, 10, -4 },
{ 61341, 10, -4 },
{ -68241, 10, -4 },
{ 68241, 10, -4 },
{ -61341, 10, -4 },
{ 61341, 10, -4 },
{ -38769, 10, -4 },
{ 38769, 10, -4 },
{ -37041, 10, -4 },
{ 37041, 10, -4 },
{ -7174, 10, -4 },
{ 16433, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wedge-up,
wedge-up,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
30,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
55,
56
},
aid2 {
63,
64,
27,
45,
28,
46,
29,
47,
30,
48,
41,
42,
49,
50,
5,
6,
1,
2,
7,
8,
9,
10,
51,
52,
59,
60,
53,
54,
55,
56,
57,
58,
53,
54,
57,
58
}
}
}
}
}
},
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 { 155, 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 20
},
{
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 12
},
{
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 9
},
{
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 '00000371F07C3E000000000000000000000000000000000000003468
C1830000000000C15400001A00000800000D14B09803300E800006008802A0D208000208002420
000888010608C81D363686351AA27960A5E0110FB987CAE8FC8EC0000300001800008000060000
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 "(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S)-3,4,5-trih
ydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-
10-oxo-5-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-9H-a
nthracene-2-carboxylic 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 "(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[[(2S)-3,4,5-tri
hydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-
[[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-9H-anthracene-2-carbox
ylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(
2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen
-9-yl]-4-hydroxy-10-oxo-5-[(2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-
2-yl]oxy-9H-anthracene-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-oxo-5-[(2S)-3,4,5-trih
ydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-oxo-5-[(
2S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9H-anthracene-2-carboxylic
acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9R)-9-[(9R)-2-carboxy-5-[(2S)-6-(hydroxymethyl)-3,4,5-tri
s(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-10-oxidanylidene-9H-anthracen-9-yl]-5-[(2S
)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-oxidanyl-10-oxidanylid
ene-9H-anthracene-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(9R)-9-[(9R)-2-carboxy-4-hydroxy-10-keto-5-[(2S)-3,4,5-tri
hydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9H-anthracen-9-yl]-4-hydroxy-10-ke
to-5-[(2S)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-9H-anthracene-
2-carboxylic 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/C42H38O20/c43-11-23-31(47)35(51)37(53)41(61-23)59
-21-5-1-3-15-25(17-7-13(39(55)56)9-19(45)27(17)33(49)29(15)21)26-16-4-2-6-22(6
0-42-38(54)36(52)32(48)24(12-44)62-42)30(16)34(50)28-18(26)8-14(40(57)58)10-20
(28)46/h1-10,23-26,31-32,35-38,41-48,51-54H,11-12H2,(H,55,56)(H,57,58)/t23?,24
?,25-,26-,31?,32?,35?,36?,37?,38?,41-,42-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "IPQVTOJGNYVQEO-FGFUYMSQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 12, 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 "862.19564360"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C42H38O20"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "862.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC2=C(C(=C1)OC3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C(C2C5C6=C(C
(=CC=C6)OC7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)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 "C1=CC2=C(C(=C1)O[C@H]3C(C(C(C(O3)CO)O)O)O)C(=O)C4=C([C@@H]
2[C@@H]5C6=C(C(=CC=C6)O[C@H]7C(C(C(C(O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=
C(C=C4O)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 { 348, 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 "862.19564360"
}
},
count {
heavy-atom 62,
atom-chiral 12,
atom-chiral-def 4,
atom-chiral-undef 8,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}