PC-Compounds ::= {
{
id {
id cid 68962874
},
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
},
element {
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48
},
aid2 {
28,
42,
26,
41,
93,
41,
42,
43,
96,
44,
98,
45,
100,
46,
102,
47,
105,
48,
106,
14,
15,
17,
27,
14,
16,
24,
30,
26,
49,
20,
23,
31,
18,
19,
50,
19,
51,
52,
28,
36,
37,
53,
54,
21,
32,
22,
33,
55,
25,
34,
39,
25,
56,
57,
29,
58,
59,
60,
61,
32,
62,
63,
64,
29,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
35,
75,
76,
38,
77,
78,
38,
40,
41,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
43,
44,
94,
45,
95,
46,
97,
47,
99,
48,
101,
103,
104
},
order {
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,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 14,
top 17,
bottom 15,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 14,
top 24,
bottom 16,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 13,
bottom 26,
below 49,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 12,
top 20,
bottom 23,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 13,
top 18,
bottom 19,
below 50,
parity any,
type tetrahedral
},
tetrahedral {
center 21,
above 20,
top 33,
bottom 22,
below 55,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 21,
top 25,
bottom 34,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 1,
top 29,
bottom 18,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 33,
top 38,
bottom 40,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 6,
top 44,
bottom 42,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 7,
top 45,
bottom 43,
below 95,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 8,
top 44,
bottom 46,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 46,
above 9,
top 45,
bottom 47,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 47,
above 10,
top 48,
bottom 46,
below 101,
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
},
conformers {
{
x {
{ 94639, 10, -4 },
{ 122589, 10, -4 },
{ 181469, 10, -4 },
{ 16637, 10, -3 },
{ 86036, 10, -4 },
{ 7728, 10, -3 },
{ 68716, 10, -4 },
{ 5996, 10, -3 },
{ 51396, 10, -4 },
{ 42639, 10, -4 },
{ 25357, 10, -4 },
{ 139909, 10, -4 },
{ 122149, 10, -4 },
{ 131249, 10, -4 },
{ 14857, 10, -3 },
{ 122069, 10, -4 },
{ 14007, 10, -3 },
{ 112715, 10, -4 },
{ 13109, 10, -3 },
{ 14857, 10, -3 },
{ 157509, 10, -4 },
{ 16657, 10, -3 },
{ 157509, 10, -4 },
{ 112881, 10, -4 },
{ 16657, 10, -3 },
{ 131249, 10, -4 },
{ 146337, 10, -4 },
{ 103318, 10, -4 },
{ 103402, 10, -4 },
{ 122226, 10, -4 },
{ 151991, 10, -4 },
{ 139909, 10, -4 },
{ 157258, 10, -4 },
{ 176008, 10, -4 },
{ 16657, 10, -3 },
{ 107748, 10, -4 },
{ 117748, 10, -4 },
{ 176008, 10, -4 },
{ 175268, 10, -4 },
{ 16147, 10, -3 },
{ 171469, 10, -4 },
{ 85998, 10, -4 },
{ 77318, 10, -4 },
{ 68678, 10, -4 },
{ 59998, 10, -4 },
{ 51357, 10, -4 },
{ 42678, 10, -4 },
{ 34037, 10, -4 },
{ 13861, 10, -3 },
{ 122093, 10, -4 },
{ 14225, 10, -3 },
{ 146162, 10, -4 },
{ 127117, 10, -4 },
{ 135099, 10, -4 },
{ 164804, 10, -4 },
{ 153463, 10, -4 },
{ 161445, 10, -4 },
{ 116963, 10, -4 },
{ 108982, 10, -4 },
{ 16866, 10, -3 },
{ 172678, 10, -4 },
{ 141588, 10, -4 },
{ 150323, 10, -4 },
{ 151087, 10, -4 },
{ 103306, 10, -4 },
{ 101356, 10, -4 },
{ 97285, 10, -4 },
{ 128426, 10, -4 },
{ 122274, 10, -4 },
{ 116026, 10, -4 },
{ 146165, 10, -4 },
{ 154112, 10, -4 },
{ 157817, 10, -4 },
{ 139909, 10, -4 },
{ 155033, 10, -4 },
{ 151176, 10, -4 },
{ 178098, 10, -4 },
{ 182116, 10, -4 },
{ 102367, 10, -4 },
{ 104669, 10, -4 },
{ 113129, 10, -4 },
{ 112391, 10, -4 },
{ 120869, 10, -4 },
{ 123105, 10, -4 },
{ 182116, 10, -4 },
{ 178098, 10, -4 },
{ 17221, 10, -3 },
{ 180661, 10, -4 },
{ 178327, 10, -4 },
{ 166803, 10, -4 },
{ 158308, 10, -4 },
{ 156137, 10, -4 },
{ 184506, 10, -4 },
{ 71937, 10, -4 },
{ 6332, 10, -3 },
{ 71899, 10, -4 },
{ 54617, 10, -4 },
{ 63359, 10, -4 },
{ 56738, 10, -4 },
{ 54578, 10, -4 },
{ 37296, 10, -4 },
{ 46038, 10, -4 },
{ 3804, 10, -3 },
{ 3007, 10, -3 },
{ 37258, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -28296, 10, -4 },
{ 7227, 10, -4 },
{ 32823, 10, -4 },
{ 41309, 10, -4 },
{ -13263, 10, -4 },
{ -3823, 10, -3 },
{ -13196, 10, -4 },
{ -38163, 10, -4 },
{ -1313, 10, -3 },
{ -38096, 10, -4 },
{ -2803, 10, -3 },
{ -12773, 10, -4 },
{ -12842, 10, -4 },
{ -7773, 10, -4 },
{ -7773, 10, -4 },
{ -23258, 10, -4 },
{ -23188, 10, -4 },
{ -28755, 10, -4 },
{ -28466, 10, -4 },
{ 2227, 10, -4 },
{ 7573, 10, -4 },
{ 2435, 10, -4 },
{ -1312, 10, -3 },
{ -7201, 10, -4 },
{ -7981, 10, -4 },
{ 2227, 10, -4 },
{ -20434, 10, -4 },
{ -2333, 10, -3 },
{ -1248, 10, -3 },
{ -2842, 10, -4 },
{ -1717, 10, -3 },
{ 7227, 10, -4 },
{ 1842, 10, -3 },
{ 7787, 10, -4 },
{ 2399, 10, -3 },
{ -37434, 10, -4 },
{ -37396, 10, -4 },
{ 18637, 10, -4 },
{ -2498, 10, -4 },
{ 32592, 10, -4 },
{ 32707, 10, -4 },
{ -23263, 10, -4 },
{ -2823, 10, -3 },
{ -23196, 10, -4 },
{ -28163, 10, -4 },
{ -2313, 10, -3 },
{ -28096, 10, -4 },
{ -23063, 10, -4 },
{ -3523, 10, -4 },
{ -29458, 10, -4 },
{ -28992, 10, -4 },
{ -22033, 10, -4 },
{ -33226, 10, -4 },
{ -33195, 10, -4 },
{ 11936, 10, -4 },
{ -17818, 10, -4 },
{ -1791, 10, -3 },
{ -2534, 10, -4 },
{ -238, 10, -3 },
{ -13818, 10, -4 },
{ -692, 10, -3 },
{ -24419, 10, -4 },
{ -25183, 10, -4 },
{ -16448, 10, -4 },
{ -2953, 10, -3 },
{ -6627, 10, -4 },
{ -13494, 10, -4 },
{ -289, 10, -3 },
{ 3358, 10, -4 },
{ -2794, 10, -4 },
{ -19291, 10, -4 },
{ -22996, 10, -4 },
{ -15049, 10, -4 },
{ 13427, 10, -4 },
{ 24207, 10, -4 },
{ 17218, 10, -4 },
{ 195, 10, -3 },
{ 8848, 10, -4 },
{ -34355, 10, -4 },
{ -42816, 10, -4 },
{ -40514, 10, -4 },
{ -40517, 10, -4 },
{ -42753, 10, -4 },
{ -34275, 10, -4 },
{ 17576, 10, -4 },
{ 24474, 10, -4 },
{ -7891, 10, -4 },
{ -5557, 10, -4 },
{ 2895, 10, -4 },
{ 35753, 10, -4 },
{ 37925, 10, -4 },
{ 2943, 10, -3 },
{ 38228, 10, -4 },
{ -31309, 10, -4 },
{ -20076, 10, -4 },
{ -41309, 10, -4 },
{ -31242, 10, -4 },
{ -10076, 10, -4 },
{ -2005, 10, -3 },
{ -41242, 10, -4 },
{ -31176, 10, -4 },
{ -10009, 10, -4 },
{ -18329, 10, -4 },
{ -18298, 10, -4 },
{ -41175, 10, -4 },
{ -24909, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wavy,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up
},
aid1 {
12,
13,
14,
15,
16,
21,
22,
28,
35,
43,
44,
45,
46,
47
},
aid2 {
27,
30,
49,
31,
19,
55,
39,
1,
40,
6,
7,
8,
9,
10
}
}
}
}
}
},
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 { 134, 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 11
},
{
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 7
},
{
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 '00000371F07C3C000000000000000000000000000000000000003060
C1820000000000C00000001A00000800000F14A080020208000006008802A0D208020000002000
0000080140004801101600010002400005A0000B0103CAECFCCF8000000000000000C000060000
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 "(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-2,
3,4,5,6,7-hexahydroxyheptanoyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5
,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-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 "(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-2,
3,4,5,6,7-hexahydroxy-1-oxoheptoxy]-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,
5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-
[(2S,3S,4R,5R,6S)-2,3,4,5,6,7-hexahydroxyhe
ptanoyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-
3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-pice
ne-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 "(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-2,
3,4,5,6,7-hexahydroxyheptanoyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5
,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-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 "(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-2,
3,4,5,6,7-hexakis(oxidanyl)heptanoyl]oxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxi
danylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-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 "(2S,4aS,6aR,6aS,6bR,10S,12aS,14bS)-10-[(2S,3S,4R,5R,6S)-2,
3,4,5,6,7-hexahydroxyheptanoyl]oxy-13-keto-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,
5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-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/C37H58O11/c1-32(2)23-8-11-37(7)29(21(39)16-19-20-
17-34(4,31(46)47)13-12-33(20,3)14-15-36(19,37)6)35(23,5)10-9-24(32)48-30(45)28
(44)27(43)26(42)25(41)22(40)18-38/h16,20,22-29,38,40-44H,8-15,17-18H2,1-7H3,(H
,46,47)/t20-,22+,23?,24+,25-,26-,27+,28+,29-,33-,34+,35+,36-,37-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YIXXJLOCPWZWCP-XHQBDRFMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 32, 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 "678.39791266"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C37H58O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "678.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C2CCC3(C(C2(CCC1OC(=O)C(C(C(C(C(CO)O)O)O)O)O)C)C(=O)C=
C4C3(CCC5(C4CC(CC5)(C)C(=O)O)C)C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@]12CC[C@](C[C@@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C(C5C
C[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)[C@H]([C@H]([C@@H]([C@@H]([C@H](CO)O)O)O)O)O)
C)(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 { 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 "678.39791266"
}
},
count {
heavy-atom 48,
atom-chiral 14,
atom-chiral-def 13,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}