PC-Compounds ::= {
{
id {
id cid 5280817
},
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,
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54,
55,
56,
57,
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61,
62,
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72,
73,
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75,
76,
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83,
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85,
86,
87,
88,
89,
90,
91,
92,
93,
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96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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
}
},
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,
12,
13,
14,
15,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
33,
33,
34,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
42,
43,
44,
44,
44,
45,
45,
45,
50,
50,
50,
51,
51,
51,
52,
52,
53,
53,
54,
55,
56,
56,
57,
57,
58,
58,
59,
59,
62,
62,
62,
63,
63,
64,
64,
64,
65,
65,
66,
66,
67,
67
},
aid2 {
29,
31,
30,
32,
29,
48,
30,
49,
23,
90,
24,
91,
25,
92,
26,
93,
27,
94,
28,
95,
46,
104,
47,
105,
46,
47,
48,
49,
60,
61,
34,
42,
84,
35,
43,
85,
54,
60,
106,
55,
61,
107,
25,
27,
68,
26,
28,
69,
29,
70,
30,
71,
31,
72,
32,
73,
74,
75,
46,
76,
47,
77,
34,
35,
78,
79,
36,
37,
38,
40,
39,
41,
44,
80,
81,
45,
82,
83,
42,
50,
43,
51,
52,
53,
48,
86,
87,
49,
88,
89,
96,
97,
98,
99,
100,
101,
54,
102,
55,
103,
56,
57,
59,
62,
58,
63,
61,
64,
60,
65,
108,
109,
110,
66,
111,
112,
113,
114,
67,
115,
116,
117,
118,
119
},
order {
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,
double,
double,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 23,
above 5,
top 27,
bottom 25,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 6,
top 28,
bottom 26,
below 69,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 7,
top 29,
bottom 23,
below 70,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 8,
top 30,
bottom 24,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 9,
top 23,
bottom 31,
below 72,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 10,
top 24,
bottom 32,
below 73,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 1,
top 3,
bottom 25,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 2,
top 4,
bottom 26,
below 75,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 1,
top 27,
bottom 46,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 2,
top 28,
bottom 47,
below 77,
parity clockwise,
type tetrahedral
},
planar {
left 52,
ltop 42,
lbottom 102,
right 54,
rtop 21,
rbottom 56,
parity same,
type planar
},
planar {
left 53,
ltop 43,
lbottom 103,
right 55,
rtop 22,
rbottom 57,
parity same,
type planar
}
},
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 113031, 10, -4 },
{ 63301, 10, -4 },
{ 116039, 10, -4 },
{ 45981, 10, -4 },
{ 142576, 10, -4 },
{ 63301, 10, -4 },
{ 135735, 10, -4 },
{ 2866, 10, -3 },
{ 12972, 10, -3 },
{ 2866, 10, -3 },
{ 113444, 10, -4 },
{ 2, 10, 0 },
{ 100176, 10, -4 },
{ 54641, 10, -4 },
{ 99763, 10, -4 },
{ 110073, 10, -4 },
{ 36124, 10, -4 },
{ 91448, 10, -4 },
{ 69623, 10, -4 },
{ 105461, 10, -4 },
{ 53919, 10, -4 },
{ 45981, 10, -4 },
{ 132727, 10, -4 },
{ 54641, 10, -4 },
{ 129307, 10, -4 },
{ 3732, 10, -3 },
{ 1263, 10, -2 },
{ 54641, 10, -4 },
{ 119459, 10, -4 },
{ 3732, 10, -3 },
{ 116452, 10, -4 },
{ 74236, 10, -4 },
{ 81667, 10, -4 },
{ 76315, 10, -4 },
{ 80622, 10, -4 },
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{ 110461, 10, -4 },
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{ 5135, 10, -3 },
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{ 2866, 10, -3 },
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{ 129948, 10, -4 },
{ 56322, 10, -4 },
{ 47634, 10, -4 },
{ 143978, 10, -4 },
{ 138608, 10, -4 }
},
y {
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{ 45286, 10, -4 },
{ -4339, 10, -3 },
{ 28229, 10, -4 },
{ -7339, 10, -3 },
{ 50496, 10, -4 },
{ -6339, 10, -3 },
{ 31702, 10, -4 },
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{ -3339, 10, -3 },
{ 7174, 10, -3 },
{ -4839, 10, -3 },
{ 60607, 10, -4 },
{ -2839, 10, -3 },
{ 34153, 10, -4 },
{ -4608, 10, -3 },
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{ 2046, 10, -3 },
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{ 31869, 10, -4 },
{ -6339, 10, -3 },
{ 48759, 10, -4 },
{ -5839, 10, -3 },
{ 39362, 10, -4 },
{ -5839, 10, -3 },
{ 5642, 10, -3 },
{ -4839, 10, -3 },
{ 37626, 10, -4 },
{ -4839, 10, -3 },
{ 54683, 10, -4 },
{ 3247, 10, -4 },
{ -3445, 10, -4 },
{ 13028, 10, -4 },
{ -1339, 10, -3 },
{ 17095, 10, -4 },
{ -1839, 10, -3 },
{ 12095, 10, -4 },
{ -17457, 10, -4 },
{ 27041, 10, -4 },
{ -10026, 10, -4 },
{ 2912, 10, -3 },
{ -2839, 10, -3 },
{ 17095, 10, -4 },
{ -4339, 10, -3 },
{ 62344, 10, -4 },
{ -3339, 10, -3 },
{ 26492, 10, -4 },
{ -27239, 10, -4 },
{ 3587, 10, -3 },
{ -11071, 10, -4 },
{ 38255, 10, -4 },
{ -20207, 10, -4 },
{ 393, 10, -2 },
{ -22286, 10, -4 },
{ 47961, 10, -4 },
{ 45882, 10, -4 },
{ -32231, 10, -4 },
{ -36298, 10, -4 },
{ 35936, 10, -4 },
{ -15594, 10, -4 },
{ 57096, 10, -4 },
{ 52573, 10, -4 },
{ -37231, 10, -4 },
{ 65186, 10, -4 },
{ -32231, 10, -4 },
{ -6649, 10, -3 },
{ 4401, 10, -3 },
{ -6459, 10, -3 },
{ 33536, 10, -4 },
{ -5529, 10, -3 },
{ 57496, 10, -4 },
{ -4219, 10, -3 },
{ 36549, 10, -4 },
{ -4219, 10, -3 },
{ 53606, 10, -4 },
{ 5569, 10, -4 },
{ -2011, 10, -4 },
{ -12564, 10, -4 },
{ -19467, 10, -4 },
{ 7346, 10, -4 },
{ 7346, 10, -4 },
{ 4298, 10, -4 },
{ 19811, 10, -4 },
{ -34216, 10, -4 },
{ -27313, 10, -4 },
{ 11062, 10, -4 },
{ 16735, 10, -4 },
{ -7649, 10, -3 },
{ 45746, 10, -4 },
{ -6029, 10, -3 },
{ 32778, 10, -4 },
{ -6959, 10, -3 },
{ 66893, 10, -4 },
{ -28528, 10, -4 },
{ -33303, 10, -4 },
{ -2595, 10, -3 },
{ 32959, 10, -4 },
{ 41344, 10, -4 },
{ 38781, 10, -4 },
{ -6055, 10, -4 },
{ 43271, 10, -4 },
{ -3029, 10, -3 },
{ 7649, 10, -3 },
{ -29515, 10, -4 },
{ 25804, 10, -4 },
{ -20202, 10, -4 },
{ -11446, 10, -4 },
{ -10987, 10, -4 },
{ 57744, 10, -4 },
{ 5718, 10, -3 },
{ 56722, 10, -4 },
{ 47965, 10, -4 },
{ -43431, 10, -4 },
{ 7085, 10, -3 },
{ 64538, 10, -4 },
{ -35331, 10, -4 },
{ -26031, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
20,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
34,
35,
36,
37,
40,
41
},
aid2 {
34,
42,
35,
43,
5,
6,
7,
8,
9,
10,
3,
4,
46,
47,
36,
37,
40,
41,
42,
43
}
}
}
}
}
},
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 { 214, 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 18
},
{
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 12
},
{
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 18
},
{
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 '00000371F07FBE00000000000000000000000000000162C408002448
0000000000000001E000001E00100800000C1CB19E03028892C99600A80325F25C028280202102
200899217044D8193076C0D095A6600865B400CFC907DAFDFFDE80000000000000000000000000
000000000000000000'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 "(2S,3S,4S,5R,6S)-6-[3-[2-[[3-[3-[(2S,3R,4S,5S,6S)-6-carbox
y-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-oxo-propyl]-4-methyl-5-[(Z)-(4-m
ethyl-5-oxo-3-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-2-yl]methyl]-4-methyl-5
-[(Z)-(3-methyl-5-oxo-4-vinyl-pyrrol-2-ylidene)methyl]-1H-pyrrol-3-yl]propanoy
loxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid"
},
{
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 "(2S,3S,4S,5R,6S)-6-[3-[2-[[3-[3-[[(2S,3R,4S,5S,6S)-6-carbo
xy-3,4,5-trihydroxy-2-oxanyl]oxy]-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-ox
o-2-pyrrolylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-
methyl-5-oxo-2-pyrrolylidene)methyl]-4-methyl-1H-pyrrol-3-yl]-1-oxopropoxy]-3,
4,5-trihydroxy-2-oxanecarboxylic acid"
},
{
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 "(2S,3S,4S,5R,6S)-6-[3-[
2-[[3-[3-[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-
trihydroxyoxan-2-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxopy
rrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4
-ethenyl-3-methyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl
]propanoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid"
},
{
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 "(2S,3S,4S,5R,6S)-6-[3-[2-[[3-[3-[(2S,3R,4S,5S,6S)-6-carbox
y-3,4,5-trihydroxyoxan-2-yl]oxy-3-oxopropyl]-5-[(Z)-(3-ethenyl-4-methyl-5-oxop
yrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(Z)-(4-ethenyl-3-me
thyl-5-oxopyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5
-trihydroxyoxane-2-carboxylic acid"
},
{
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 "(2S,3S,4S,5R,6S)-6-[3-[2-[[3-[3-[(2S,3R,4S,5S,6S)-6-carbox
y-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-3-oxidanylidene-propyl]-5-[(Z)-(3-ethenyl-
4-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]meth
yl]-5-[(Z)-(4-ethenyl-3-methyl-5-oxidanylidene-pyrrol-2-ylidene)methyl]-4-meth
yl-1H-pyrrol-3-yl]propanoyloxy]-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid"
},
{
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 "(2S,3S,4S,5R,6S)-6-[3-[2-[[3-[3-[(2S,3R,4S,5S,6S)-6-carbox
y-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-3-keto-propyl]-5-[(Z)-(5-keto-4-me
thyl-3-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-2-yl]methyl]-5-[(
Z)-(5-keto-3-methyl-4-vinyl-3-pyrrolin-2-ylidene)methyl]-4-methyl-1H-pyrrol-3-
yl]propanoyloxy]-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C45H52N4O18/c1-7-20-19(6)40(58)49-27(20)14-25-18(
5)23(10-12-31(51)65-45-37(57)33(53)35(55)39(67-45)43(62)63)29(47-25)15-28-22(1
7(4)24(46-28)13-26-16(3)21(8-2)41(59)48-26)9-11-30(50)64-44-36(56)32(52)34(54)
38(66-44)42(60)61/h7-8,13-14,32-39,44-47,52-57H,1-2,9-12,15H2,3-6H3,(H,48,59)(
H,49,58)(H,60,61)(H,62,63)/b26-13-,27-14-/t32-,33-,34-,35-,36+,37+,38-,39-,44+
,45+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SCJLWMXOOYZBTH-BTVQFETGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -2, 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 "936.32766082"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C45H52N4O18"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "936.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(NC(=C1CCC(=O)OC2C(C(C(C(O2)C(=O)O)O)O)O)CC3=C(C(=C(N
3)C=C4C(=C(C(=O)N4)C)C=C)C)CCC(=O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C=C6C(=C(C(=O)N6)
C=C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=C(NC(=C1CCC(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=
O)O)O)O)O)CC3=C(C(=C(N3)/C=C\4/C(=C(C(=O)N4)C)C=C)C)CCC(=O)O[C@H]5[C@@H]([C@H]
([C@@H]([C@H](O5)C(=O)O)O)O)O)/C=C\6/C(=C(C(=O)N6)C=C)C"
},
{
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 { 357, 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 "936.32766082"
}
},
count {
heavy-atom 67,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}