PC-Compounds ::= {
{
id {
id cid 71494702
},
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,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134
},
element {
s,
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
21,
22,
22,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
35,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
40,
40,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
49,
51,
51,
52,
52,
53,
53,
54,
54,
54,
55,
56,
56,
58,
58,
59,
59,
60,
60,
60,
61,
63,
63,
63,
64,
64
},
aid2 {
64,
133,
35,
51,
36,
51,
54,
50,
112,
50,
52,
56,
53,
117,
55,
118,
56,
60,
57,
122,
57,
58,
124,
59,
125,
61,
126,
62,
127,
62,
65,
134,
65,
63,
131,
132,
23,
24,
26,
37,
23,
25,
33,
39,
36,
66,
29,
32,
40,
27,
28,
67,
28,
68,
69,
35,
45,
46,
70,
71,
30,
41,
31,
42,
72,
34,
43,
48,
34,
73,
74,
38,
75,
76,
77,
78,
38,
79,
41,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
44,
92,
93,
47,
94,
95,
47,
49,
50,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
52,
110,
53,
111,
55,
113,
55,
57,
114,
115,
58,
116,
59,
119,
61,
120,
61,
62,
121,
123,
64,
65,
128,
129,
130
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 23,
top 26,
bottom 24,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 23,
top 33,
bottom 25,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 21,
top 22,
bottom 36,
below 66,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 21,
top 29,
bottom 32,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 22,
top 28,
bottom 27,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 29,
top 31,
bottom 42,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 34,
bottom 43,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 2,
top 38,
bottom 27,
below 79,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 42,
top 47,
bottom 49,
below 50,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 2,
top 4,
bottom 52,
below 110,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 7,
top 51,
bottom 53,
below 111,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 8,
top 55,
bottom 52,
below 113,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 4,
top 55,
bottom 57,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 55,
above 9,
top 53,
bottom 54,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 7,
top 58,
bottom 10,
below 116,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 13,
top 56,
bottom 59,
below 119,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 14,
top 61,
bottom 58,
below 120,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 60,
above 10,
top 61,
bottom 62,
below 121,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 15,
top 59,
bottom 60,
below 123,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 20,
top 64,
bottom 65,
below 128,
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,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134
},
conformers {
{
x {
{ 99977, 10, -4 },
{ 48671, 10, -4 },
{ 3172, 10, -3 },
{ 3135, 10, -3 },
{ 38747, 10, -4 },
{ 23882, 10, -4 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 1403, 10, -3 },
{ 4001, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 125957, 10, -4 },
{ 117297, 10, -4 },
{ 99977, 10, -4 },
{ 57681, 10, -4 },
{ 4892, 10, -3 },
{ 4904, 10, -3 },
{ 57643, 10, -4 },
{ 5792, 10, -3 },
{ 66801, 10, -4 },
{ 58046, 10, -4 },
{ 66921, 10, -4 },
{ 48963, 10, -4 },
{ 48762, 10, -4 },
{ 57722, 10, -4 },
{ 66723, 10, -4 },
{ 39421, 10, -4 },
{ 66763, 10, -4 },
{ 48671, 10, -4 },
{ 40361, 10, -4 },
{ 67522, 10, -4 },
{ 39295, 10, -4 },
{ 40279, 10, -4 },
{ 67497, 10, -4 },
{ 40322, 10, -4 },
{ 39223, 10, -4 },
{ 57764, 10, -4 },
{ 39014, 10, -4 },
{ 68046, 10, -4 },
{ 63113, 10, -4 },
{ 48347, 10, -4 },
{ 66324, 10, -4 },
{ 29015, 10, -4 },
{ 33881, 10, -4 },
{ 4001, 10, -3 },
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 48671, 10, -4 },
{ 1403, 10, -3 },
{ 57331, 10, -4 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 48671, 10, -4 },
{ 3135, 10, -3 },
{ 108637, 10, -4 },
{ 108637, 10, -4 },
{ 117297, 10, -4 },
{ 56385, 10, -4 },
{ 65314, 10, -4 },
{ 72921, 10, -4 },
{ 68824, 10, -4 },
{ 69079, 10, -4 },
{ 73017, 10, -4 },
{ 41502, 10, -4 },
{ 68791, 10, -4 },
{ 72836, 10, -4 },
{ 37398, 10, -4 },
{ 333, 10, -2 },
{ 72868, 10, -4 },
{ 68876, 10, -4 },
{ 54046, 10, -4 },
{ 68623, 10, -4 },
{ 73624, 10, -4 },
{ 66422, 10, -4 },
{ 33199, 10, -4 },
{ 37137, 10, -4 },
{ 434, 10, -2 },
{ 34922, 10, -4 },
{ 37158, 10, -4 },
{ 66444, 10, -4 },
{ 73607, 10, -4 },
{ 6855, 10, -3 },
{ 34941, 10, -4 },
{ 33095, 10, -4 },
{ 37246, 10, -4 },
{ 63869, 10, -4 },
{ 59877, 10, -4 },
{ 68094, 10, -4 },
{ 74246, 10, -4 },
{ 67998, 10, -4 },
{ 57767, 10, -4 },
{ 66254, 10, -4 },
{ 68458, 10, -4 },
{ 52302, 10, -4 },
{ 44319, 10, -4 },
{ 69486, 10, -4 },
{ 71658, 10, -4 },
{ 63162, 10, -4 },
{ 2892, 10, -3 },
{ 22816, 10, -4 },
{ 29111, 10, -4 },
{ 4001, 10, -3 },
{ 4538, 10, -3 },
{ 35565, 10, -4 },
{ 3672, 10, -3 },
{ 2269, 10, -3 },
{ 1732, 10, -3 },
{ 5404, 10, -3 },
{ 25981, 10, -4 },
{ 1403, 10, -3 },
{ 627, 10, -2 },
{ 57331, 10, -4 },
{ 34641, 10, -4 },
{ 0, 10, 0 },
{ 43301, 10, -4 },
{ 65991, 10, -4 },
{ 7136, 10, -3 },
{ 5404, 10, -3 },
{ 3672, 10, -3 },
{ 108637, 10, -4 },
{ 110757, 10, -4 },
{ 114743, 10, -4 },
{ 94607, 10, -4 },
{ 99977, 10, -4 },
{ 99977, 10, -4 },
{ 131327, 10, -4 }
},
y {
{ 7517, 10, -3 },
{ 631, 10, -2 },
{ 105002, 10, -4 },
{ 631, 10, -2 },
{ 168819, 10, -4 },
{ 159928, 10, -4 },
{ 431, 10, -2 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 281, 10, -2 },
{ 581, 10, -2 },
{ 731, 10, -2 },
{ 331, 10, -2 },
{ 131, 10, -2 },
{ 31, 10, -2 },
{ 31, 10, -2 },
{ 181, 10, -2 },
{ 9017, 10, -3 },
{ 10517, 10, -3 },
{ 9517, 10, -3 },
{ 110102, 10, -4 },
{ 94653, 10, -4 },
{ 105069, 10, -4 },
{ 120102, 10, -4 },
{ 8941, 10, -3 },
{ 105069, 10, -4 },
{ 78561, 10, -4 },
{ 94653, 10, -4 },
{ 125069, 10, -4 },
{ 135483, 10, -4 },
{ 140795, 10, -4 },
{ 125206, 10, -4 },
{ 8941, 10, -3 },
{ 135622, 10, -4 },
{ 731, 10, -2 },
{ 110035, 10, -4 },
{ 111877, 10, -4 },
{ 78561, 10, -4 },
{ 99687, 10, -4 },
{ 118404, 10, -4 },
{ 120035, 10, -4 },
{ 140653, 10, -4 },
{ 151645, 10, -4 },
{ 151501, 10, -4 },
{ 78638, 10, -4 },
{ 6994, 10, -3 },
{ 157034, 10, -4 },
{ 145895, 10, -4 },
{ 151346, 10, -4 },
{ 160083, 10, -4 },
{ 581, 10, -2 },
{ 481, 10, -2 },
{ 431, 10, -2 },
{ 581, 10, -2 },
{ 481, 10, -2 },
{ 331, 10, -2 },
{ 631, 10, -2 },
{ 281, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 9017, 10, -3 },
{ 8017, 10, -3 },
{ 9517, 10, -3 },
{ 100791, 10, -4 },
{ 85217, 10, -4 },
{ 104079, 10, -4 },
{ 11093, 10, -3 },
{ 88841, 10, -4 },
{ 95785, 10, -4 },
{ 131064, 10, -4 },
{ 119361, 10, -4 },
{ 126243, 10, -4 },
{ 95271, 10, -4 },
{ 8842, 10, -3 },
{ 134537, 10, -4 },
{ 141451, 10, -4 },
{ 7001, 10, -3 },
{ 105775, 10, -4 },
{ 112977, 10, -4 },
{ 117978, 10, -4 },
{ 79693, 10, -4 },
{ 72749, 10, -4 },
{ 105044, 10, -4 },
{ 102807, 10, -4 },
{ 94329, 10, -4 },
{ 112294, 10, -4 },
{ 117351, 10, -4 },
{ 124514, 10, -4 },
{ 123115, 10, -4 },
{ 141596, 10, -4 },
{ 134776, 10, -4 },
{ 150561, 10, -4 },
{ 157474, 10, -4 },
{ 72438, 10, -4 },
{ 78686, 10, -4 },
{ 84838, 10, -4 },
{ 66798, 10, -4 },
{ 64594, 10, -4 },
{ 73081, 10, -4 },
{ 161809, 10, -4 },
{ 161747, 10, -4 },
{ 140562, 10, -4 },
{ 149057, 10, -4 },
{ 151228, 10, -4 },
{ 157546, 10, -4 },
{ 151251, 10, -4 },
{ 145147, 10, -4 },
{ 643, 10, -2 },
{ 512, 10, -2 },
{ 17414, 10, -3 },
{ 4, 10, 0 },
{ 643, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 369, 10, -2 },
{ 25, 10, -1 },
{ 119, 10, -2 },
{ 212, 10, -2 },
{ 612, 10, -2 },
{ 1, 10, 0 },
{ 393, 10, -2 },
{ 162, 10, -2 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 9637, 10, -3 },
{ 74344, 10, -4 },
{ 81247, 10, -4 },
{ 9207, 10, -3 },
{ 10137, 10, -3 },
{ 6897, 10, -3 },
{ 9327, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wavy
},
aid1 {
21,
22,
23,
24,
25,
30,
31,
35,
44,
51,
52,
53,
54,
55,
56,
58,
59,
60,
61,
63
},
aid2 {
37,
39,
66,
40,
67,
72,
48,
2,
49,
2,
7,
8,
57,
9,
7,
13,
14,
62,
15,
20
}
}
}
}
}
},
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 { 181, 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 11
},
{
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 '00000371F07E3E004000000000000000000000000000000000003468
C1820000000000C00000001E04100800000F3CF5C0078208004006048802A0D208020000002000
00000881C0004813101600010422400005B0000F0103CAECFCCF8000000000000000C000060000
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,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4
a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydro
xy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic
acid;2-amino-3-sulfanyl-propanoic 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,3S,4S,5R,6R)-6-[[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,
8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,
4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydr
oxy-3-oxanyl]oxy]-3,4,5-trihydroxy-2-oxanecarboxylic
acid;2-amino-3-mercaptopropanoic 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,3S,4S,5R,6R)-6-[(2<
I>S,3R,4S,5S,6S)-2-[[(3S,4aR<
/I>,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6
b,8a,11,14b-heptamethyl-14-oxo-2,3,4a,5,6,7,8,9,10,12
,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dih
ydroxyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic
acid;2-amino-3-sulfanylpropanoic 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,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxo-2,3,4
a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydro
xyoxan-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic
acid;2-amino-3-sulfanylpropanoic 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,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a,6b,8a,11,14b-heptamethyl-14-oxidanyli
dene-2,3,4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4
,5-bis(oxidanyl)oxan-3-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic
acid;2-azanyl-3-sulfanyl-propanoic 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,3S,4S,5R,6R)-6-[(2S,3R,4S,5S,6S)-2-[[(3S,4aR,6aR,6bS,8
aS,11S,12aR,14aR,14bS)-11-carboxy-14-keto-4,4,6a,6b,8a,11,14b-heptamethyl-2,3,
4a,5,6,7,8,9,10,12,12a,14a-dodecahydro-1H-picen-3-yl]oxy]-6-carboxy-4,5-dihydr
oxy-tetrahydropyran-3-yl]oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic
acid;2-amino-3-mercapto-propionic 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/C42H62O16.C3H7NO2S/c1-37(2)21-8-11-42(7)31(20(43)
16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55
-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50
;4-2(1-7)3(5)6/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,
53,54);2,7H,1,4H2,(H,5,6)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-
,35-,38+,39-,40-,41+,42+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YGNAJNDCKSMYDU-OOFFSTKBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "943.42353553"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C45H69NO18S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "944.1"
},
{
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(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5
)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C.C(C(C(=O)O)N)S"
},
{
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([C@@
H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O
)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O.C(C(C(=O)O)N)S"
},
{
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 { 331, 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 "943.42353553"
}
},
count {
heavy-atom 65,
atom-chiral 20,
atom-chiral-def 19,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}