PC-Compounds ::= {
{
id {
id cid 70811679
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
25,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
41,
42,
42,
43,
43,
44,
44,
44,
45
},
aid2 {
27,
94,
32,
41,
35,
40,
40,
44,
42,
103,
43,
104,
45,
105,
46,
106,
46,
11,
13,
15,
25,
12,
22,
47,
14,
23,
28,
16,
21,
30,
17,
19,
48,
17,
49,
50,
18,
26,
51,
52,
20,
31,
53,
27,
35,
36,
24,
32,
37,
24,
54,
55,
26,
56,
57,
29,
58,
59,
60,
61,
62,
63,
64,
65,
29,
66,
67,
68,
69,
70,
71,
72,
73,
74,
33,
75,
76,
34,
77,
34,
38,
39,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
42,
95,
96,
97,
98,
43,
99,
45,
100,
45,
46,
101,
102
},
order {
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,
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,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 11,
top 15,
bottom 13,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 12,
bottom 22,
below 47,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 11,
top 23,
bottom 14,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 10,
top 16,
bottom 21,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 12,
top 17,
bottom 19,
below 48,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 20,
bottom 31,
below 53,
parity any,
type tetrahedral
},
tetrahedral {
center 19,
above 14,
top 35,
bottom 27,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 24,
bottom 32,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 1,
top 29,
bottom 19,
below 66,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 2,
top 20,
bottom 34,
below 77,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 3,
top 4,
bottom 42,
below 95,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 5,
top 40,
bottom 43,
below 99,
parity any,
type tetrahedral
},
tetrahedral {
center 43,
above 6,
top 42,
bottom 45,
below 100,
parity any,
type tetrahedral
},
tetrahedral {
center 44,
above 4,
top 45,
bottom 46,
below 101,
parity any,
type tetrahedral
},
tetrahedral {
center 45,
above 7,
top 43,
bottom 44,
below 102,
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,
101,
102,
103,
104,
105,
106
},
conformers {
{
x {
{ 7249, 10, -3 },
{ 103193, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 87838, 10, -4 },
{ 92872, 10, -4 },
{ 87838, 10, -4 },
{ 92805, 10, -4 },
{ 77423, 10, -4 },
{ 77423, 10, -4 },
{ 102805, 10, -4 },
{ 7218, 10, -3 },
{ 108117, 10, -4 },
{ 71962, 10, -4 },
{ 102944, 10, -4 },
{ 87424, 10, -4 },
{ 102872, 10, -4 },
{ 93515, 10, -4 },
{ 92527, 10, -4 },
{ 80153, 10, -4 },
{ 107838, 10, -4 },
{ 77423, 10, -4 },
{ 97838, 10, -4 },
{ 88272, 10, -4 },
{ 83395, 10, -4 },
{ 118965, 10, -4 },
{ 10826, 10, -3 },
{ 124498, 10, -4 },
{ 119109, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 97977, 10, -4 },
{ 133197, 10, -4 },
{ 13312, 10, -3 },
{ 54641, 10, -4 },
{ 108126, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 96034, 10, -4 },
{ 71223, 10, -4 },
{ 78554, 10, -4 },
{ 7161, 10, -3 },
{ 67435, 10, -4 },
{ 67435, 10, -4 },
{ 111134, 10, -4 },
{ 82619, 10, -4 },
{ 82742, 10, -4 },
{ 101818, 10, -4 },
{ 108706, 10, -4 },
{ 9835, 10, -3 },
{ 98166, 10, -4 },
{ 93565, 10, -4 },
{ 86682, 10, -4 },
{ 8412, 10, -3 },
{ 75388, 10, -4 },
{ 76186, 10, -4 },
{ 114038, 10, -4 },
{ 71223, 10, -4 },
{ 97909, 10, -4 },
{ 104037, 10, -4 },
{ 97766, 10, -4 },
{ 87282, 10, -4 },
{ 94133, 10, -4 },
{ 85494, 10, -4 },
{ 77561, 10, -4 },
{ 81296, 10, -4 },
{ 117786, 10, -4 },
{ 12476, 10, -3 },
{ 111328, 10, -4 },
{ 124938, 10, -4 },
{ 118025, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 66401, 10, -4 },
{ 57932, 10, -4 },
{ 60201, 10, -4 },
{ 103358, 10, -4 },
{ 94898, 10, -4 },
{ 92596, 10, -4 },
{ 136255, 10, -4 },
{ 13859, 10, -3 },
{ 130138, 10, -4 },
{ 129978, 10, -4 },
{ 138465, 10, -4 },
{ 136261, 10, -4 },
{ 75631, 10, -4 },
{ 54641, 10, -4 },
{ 113519, 10, -4 },
{ 111185, 10, -4 },
{ 102733, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 3732, 10, -3 },
{ 31951, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 2866, 10, -3 },
{ 23291, 10, -4 }
},
y {
{ -34401, 10, -4 },
{ 55728, 10, -4 },
{ -31327, 10, -4 },
{ -31327, 10, -4 },
{ -51327, 10, -4 },
{ -61327, 10, -4 },
{ -51327, 10, -4 },
{ -21327, 10, -4 },
{ -36327, 10, -4 },
{ 1093, 10, -3 },
{ 2289, 10, -4 },
{ -6831, 10, -4 },
{ 19609, 10, -4 },
{ -6951, 10, -4 },
{ 1105, 10, -3 },
{ 19648, 10, -4 },
{ 2049, 10, -4 },
{ 28608, 10, -4 },
{ -16327, 10, -4 },
{ 37648, 10, -4 },
{ 28528, 10, -4 },
{ 2327, 10, -4 },
{ -16077, 10, -4 },
{ 37608, 10, -4 },
{ 17328, 10, -4 },
{ 11007, 10, -4 },
{ -25702, 10, -4 },
{ -6715, 10, -4 },
{ -25577, 10, -4 },
{ 22994, 10, -4 },
{ 28398, 10, -4 },
{ 47107, 10, -4 },
{ 37731, 10, -4 },
{ 47148, 10, -4 },
{ -21327, 10, -4 },
{ -11327, 10, -4 },
{ 46328, 10, -4 },
{ 42664, 10, -4 },
{ 32665, 10, -4 },
{ -36327, 10, -4 },
{ 64427, 10, -4 },
{ -46327, 10, -4 },
{ -51327, 10, -4 },
{ -36327, 10, -4 },
{ -46327, 10, -4 },
{ -31327, 10, -4 },
{ -3045, 10, -4 },
{ -6951, 10, -4 },
{ 17146, 10, -4 },
{ 13208, 10, -4 },
{ 6041, 10, -4 },
{ -1942, 10, -4 },
{ 23191, 10, -4 },
{ 32446, 10, -4 },
{ 24464, 10, -4 },
{ -3783, 10, -4 },
{ 229, 10, -4 },
{ -19958, 10, -4 },
{ -11977, 10, -4 },
{ 43721, 10, -4 },
{ 39676, 10, -4 },
{ 22093, 10, -4 },
{ 21295, 10, -4 },
{ 12563, 10, -4 },
{ 1103, 10, -3 },
{ -25738, 10, -4 },
{ -12915, 10, -4 },
{ -6644, 10, -4 },
{ -516, 10, -4 },
{ -31697, 10, -4 },
{ -276, 10, -2 },
{ 28828, 10, -4 },
{ 25093, 10, -4 },
{ 1716, 10, -3 },
{ 22311, 10, -4 },
{ 26196, 10, -4 },
{ 52494, 10, -4 },
{ 49262, 10, -4 },
{ 53253, 10, -4 },
{ -15501, 10, -4 },
{ -22403, 10, -4 },
{ -5957, 10, -4 },
{ -8227, 10, -4 },
{ -16696, 10, -4 },
{ 49407, 10, -4 },
{ 51709, 10, -4 },
{ 43248, 10, -4 },
{ 37271, 10, -4 },
{ 45723, 10, -4 },
{ 48058, 10, -4 },
{ 27319, 10, -4 },
{ 29523, 10, -4 },
{ 3801, 10, -3 },
{ -39746, 10, -4 },
{ -30127, 10, -4 },
{ 61368, 10, -4 },
{ 6982, 10, -3 },
{ 67485, 10, -4 },
{ -52527, 10, -4 },
{ -54427, 10, -4 },
{ -30127, 10, -4 },
{ -43227, 10, -4 },
{ -48227, 10, -4 },
{ -64427, 10, -4 },
{ -57527, 10, -4 },
{ -18227, 10, -4 }
},
style {
annotation {
wedge-down,
wavy,
wedge-down,
wedge-up,
wavy,
wavy,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wavy,
wavy,
wavy,
wavy,
wavy
},
aid1 {
10,
11,
12,
13,
14,
18,
19,
20,
27,
32,
40,
42,
43,
44,
45
},
aid2 {
25,
22,
28,
30,
17,
31,
36,
37,
1,
2,
3,
5,
6,
46,
7
}
}
}
}
}
},
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 { 124, 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 9
},
{
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 5
},
{
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 '00000371F07C3C000000000000000000000000000000000000003460
C1820000000000C00000001A00000800000F14B08003020800000600880220D208020000002000
0000080140000811101600010422400005A0000F0003CAECFC4F8000000000000000C000060000
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 "6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-3-hydroxy-9-methoxy-4,6a,6
b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydrop
icen-4-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-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 "6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-3-hydroxy-9-methoxy-4,6a,6
b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydrop
icen-4-yl]methoxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-3-hydroxy-9-methoxy-4,6a
,6b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,
9,10,12,12a,14,14a-tetradecahydropicen-4-yl]methoxy]-3,4,5-trihy
droxyoxane-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 "6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-3-hydroxy-9-methoxy-4,6a,6
b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydrop
icen-4-yl]methoxy]-3,4,5-trihydroxyoxane-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 "6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-9-methoxy-4,6a,6b,8a,11,11
,14b-heptamethyl-3-oxidanyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydro
picen-4-yl]methoxy]-3,4,5-tris(oxidanyl)oxane-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 "6-[[(3S,4S,6aR,6bS,8aR,9R,14bR)-3-hydroxy-9-methoxy-4,6a,6
b,8a,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydrop
icen-4-yl]methoxy]-3,4,5-trihydroxy-tetrahydropyran-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/C37H60O9/c1-32(2)17-21-20-9-10-23-34(4)13-12-24(3
8)35(5,19-45-31-28(41)26(39)27(40)29(46-31)30(42)43)22(34)11-14-37(23,7)36(20,
6)16-15-33(21,3)25(18-32)44-8/h9,21-29,31,38-41H,10-19H2,1-8H3,(H,42,43)/t21?,
22?,23?,24-,25+,26?,27?,28?,29?,31?,33+,34-,35+,36+,37+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BMKKXTCKKSEAAL-GDNQGWNJSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 56, 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 "648.42373349"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C37H60O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "648.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CCC2(C(C1)OC)C)C)C)(C)COC
6C(C(C(C(O6)C(=O)O)O)O)O)O)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@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)
COC6C(C(C(C(O6)C(=O)O)O)O)O)O)C)C)C1CC(C[C@H]2OC)(C)C)C"
},
{
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 { 146, 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 "648.42373349"
}
},
count {
heavy-atom 46,
atom-chiral 15,
atom-chiral-def 7,
atom-chiral-undef 8,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}