PC-Compounds ::= {
{
id {
id cid 37510
},
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,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
14,
15,
16,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33,
34,
35,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
54,
54,
55,
55,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
77,
77,
77,
78,
78,
78,
79,
79,
79
},
aid2 {
30,
31,
28,
86,
29,
87,
32,
90,
36,
41,
128,
42,
129,
43,
130,
74,
155,
75,
156,
76,
157,
71,
72,
73,
74,
75,
76,
30,
33,
34,
34,
35,
33,
37,
89,
36,
37,
38,
47,
48,
39,
49,
50,
40,
51,
52,
53,
71,
143,
54,
72,
144,
55,
73,
145,
29,
30,
80,
31,
81,
82,
32,
83,
84,
85,
35,
88,
36,
91,
41,
92,
93,
42,
94,
95,
43,
96,
97,
44,
98,
45,
99,
46,
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,
59,
62,
60,
63,
61,
64,
65,
68,
74,
66,
69,
75,
67,
70,
76,
65,
131,
66,
132,
67,
133,
68,
134,
69,
135,
70,
136,
137,
138,
139,
140,
141,
142,
77,
78,
79,
146,
147,
148,
149,
150,
151,
152,
153,
154
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
single,
double,
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,
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,
double,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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
}
},
stereo {
tetrahedral {
center 28,
above 2,
top 30,
bottom 29,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 3,
top 28,
bottom 31,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 1,
top 18,
bottom 28,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 1,
top 29,
bottom 32,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 6,
top 38,
bottom 44,
below 98,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 7,
top 39,
bottom 45,
below 99,
parity any,
type tetrahedral
},
tetrahedral {
center 43,
above 8,
top 40,
bottom 46,
below 100,
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,
135,
136,
137,
138,
139,
140,
141,
142,
143,
144,
145,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157
},
conformers {
{
x {
{ 80739, 10, -4 },
{ 104199, 10, -4 },
{ 104236, 10, -4 },
{ 90261, 10, -4 },
{ 65374, 10, -4 },
{ 9794, 10, -3 },
{ 9794, 10, -3 },
{ 9794, 10, -3 },
{ 5369, 10, -4 },
{ 135259, 10, -4 },
{ 186603, 10, -4 },
{ 3135, 10, -3 },
{ 16124, 10, -3 },
{ 212584, 10, -4 },
{ 2269, 10, -3 },
{ 15258, 10, -3 },
{ 203924, 10, -4 },
{ 83496, 10, -4 },
{ 83496, 10, -4 },
{ 65374, 10, -4 },
{ 56713, 10, -4 },
{ 7196, 10, -3 },
{ 7196, 10, -3 },
{ 7196, 10, -3 },
{ 1403, 10, -3 },
{ 143919, 10, -4 },
{ 195263, 10, -4 },
{ 96119, 10, -4 },
{ 96136, 10, -4 },
{ 86603, 10, -4 },
{ 86631, 10, -4 },
{ 83557, 10, -4 },
{ 74034, 10, -4 },
{ 89332, 10, -4 },
{ 74034, 10, -4 },
{ 65374, 10, -4 },
{ 56713, 10, -4 },
{ 8062, 10, -3 },
{ 8062, 10, -3 },
{ 8062, 10, -3 },
{ 8928, 10, -3 },
{ 8928, 10, -3 },
{ 8928, 10, -3 },
{ 8928, 10, -3 },
{ 8928, 10, -3 },
{ 8928, 10, -3 },
{ 63299, 10, -4 },
{ 7196, 10, -3 },
{ 63299, 10, -4 },
{ 7196, 10, -3 },
{ 63299, 10, -4 },
{ 7196, 10, -3 },
{ 1403, 10, -3 },
{ 143919, 10, -4 },
{ 195263, 10, -4 },
{ 1403, 10, -3 },
{ 143919, 10, -4 },
{ 195263, 10, -4 },
{ 5369, 10, -4 },
{ 135259, 10, -4 },
{ 186603, 10, -4 },
{ 2269, 10, -3 },
{ 15258, 10, -3 },
{ 203924, 10, -4 },
{ 5369, 10, -4 },
{ 135259, 10, -4 },
{ 186603, 10, -4 },
{ 2269, 10, -3 },
{ 15258, 10, -3 },
{ 203924, 10, -4 },
{ 2269, 10, -3 },
{ 15258, 10, -3 },
{ 203924, 10, -4 },
{ 1403, 10, -3 },
{ 143919, 10, -4 },
{ 195263, 10, -4 },
{ 2269, 10, -3 },
{ 15258, 10, -3 },
{ 203924, 10, -4 },
{ 95138, 10, -4 },
{ 101655, 10, -4 },
{ 80477, 10, -4 },
{ 80509, 10, -4 },
{ 79748, 10, -4 },
{ 78078, 10, -4 },
{ 109867, 10, -4 },
{ 109896, 10, -4 },
{ 95532, 10, -4 },
{ 65374, 10, -4 },
{ 88356, 10, -4 },
{ 51344, 10, -4 },
{ 84605, 10, -4 },
{ 76635, 10, -4 },
{ 84605, 10, -4 },
{ 76635, 10, -4 },
{ 84605, 10, -4 },
{ 76635, 10, -4 },
{ 8928, 10, -3 },
{ 8928, 10, -3 },
{ 8928, 10, -3 },
{ 8308, 10, -3 },
{ 8928, 10, -3 },
{ 9548, 10, -3 },
{ 8308, 10, -3 },
{ 8928, 10, -3 },
{ 9548, 10, -3 },
{ 8308, 10, -3 },
{ 8928, 10, -3 },
{ 9548, 10, -3 },
{ 66399, 10, -4 },
{ 5793, 10, -3 },
{ 60199, 10, -4 },
{ 6576, 10, -3 },
{ 7196, 10, -3 },
{ 7816, 10, -3 },
{ 664, 10, -2 },
{ 5793, 10, -3 },
{ 60199, 10, -4 },
{ 6576, 10, -3 },
{ 7196, 10, -3 },
{ 7816, 10, -3 },
{ 664, 10, -2 },
{ 5793, 10, -3 },
{ 60199, 10, -4 },
{ 6576, 10, -3 },
{ 7196, 10, -3 },
{ 7816, 10, -3 },
{ 10331, 10, -3 },
{ 10331, 10, -3 },
{ 10331, 10, -3 },
{ 0, 10, 0 },
{ 12989, 10, -3 },
{ 181234, 10, -4 },
{ 28059, 10, -4 },
{ 157949, 10, -4 },
{ 209293, 10, -4 },
{ 0, 10, 0 },
{ 12989, 10, -3 },
{ 181234, 10, -4 },
{ 28059, 10, -4 },
{ 157949, 10, -4 },
{ 209293, 10, -4 },
{ 866, 10, -3 },
{ 13855, 10, -3 },
{ 189894, 10, -4 },
{ 2889, 10, -3 },
{ 2269, 10, -3 },
{ 1649, 10, -3 },
{ 15878, 10, -3 },
{ 15258, 10, -3 },
{ 14638, 10, -3 },
{ 210124, 10, -4 },
{ 203924, 10, -4 },
{ 197724, 10, -4 },
{ 5369, 10, -4 },
{ 135259, 10, -4 },
{ 186603, 10, -4 }
},
y {
{ 185343, 10, -4 },
{ 174424, 10, -4 },
{ 19618, 10, -3 },
{ 210358, 10, -4 },
{ 13969, 10, -3 },
{ 212, 10, -2 },
{ 114327, 10, -4 },
{ 67763, 10, -4 },
{ 78129, 10, -4 },
{ 78129, 10, -4 },
{ 78129, 10, -4 },
{ 123129, 10, -4 },
{ 123129, 10, -4 },
{ 123129, 10, -4 },
{ 78129, 10, -4 },
{ 78129, 10, -4 },
{ 78129, 10, -4 },
{ 167737, 10, -4 },
{ 151643, 10, -4 },
{ 16969, 10, -3 },
{ 15469, 10, -3 },
{ 162, 10, -2 },
{ 109327, 10, -4 },
{ 62763, 10, -4 },
{ 123129, 10, -4 },
{ 123129, 10, -4 },
{ 123129, 10, -4 },
{ 180316, 10, -4 },
{ 190316, 10, -4 },
{ 177242, 10, -4 },
{ 193423, 10, -4 },
{ 202939, 10, -4 },
{ 16469, 10, -3 },
{ 15969, 10, -3 },
{ 15469, 10, -3 },
{ 14969, 10, -3 },
{ 16469, 10, -3 },
{ 212, 10, -2 },
{ 114327, 10, -4 },
{ 67763, 10, -4 },
{ 162, 10, -2 },
{ 109327, 10, -4 },
{ 62763, 10, -4 },
{ 62, 10, -2 },
{ 99327, 10, -4 },
{ 52763, 10, -4 },
{ 212, 10, -2 },
{ 62, 10, -2 },
{ 114327, 10, -4 },
{ 99327, 10, -4 },
{ 67763, 10, -4 },
{ 52763, 10, -4 },
{ 113129, 10, -4 },
{ 113129, 10, -4 },
{ 113129, 10, -4 },
{ 93129, 10, -4 },
{ 93129, 10, -4 },
{ 93129, 10, -4 },
{ 108129, 10, -4 },
{ 108129, 10, -4 },
{ 108129, 10, -4 },
{ 108129, 10, -4 },
{ 108129, 10, -4 },
{ 108129, 10, -4 },
{ 98129, 10, -4 },
{ 98129, 10, -4 },
{ 98129, 10, -4 },
{ 98129, 10, -4 },
{ 98129, 10, -4 },
{ 98129, 10, -4 },
{ 128129, 10, -4 },
{ 128129, 10, -4 },
{ 128129, 10, -4 },
{ 83129, 10, -4 },
{ 83129, 10, -4 },
{ 83129, 10, -4 },
{ 138129, 10, -4 },
{ 138129, 10, -4 },
{ 138129, 10, -4 },
{ 174194, 10, -4 },
{ 187492, 10, -4 },
{ 176283, 10, -4 },
{ 194403, 10, -4 },
{ 207831, 10, -4 },
{ 200037, 10, -4 },
{ 176936, 10, -4 },
{ 193648, 10, -4 },
{ 15969, 10, -3 },
{ 17589, 10, -3 },
{ 216258, 10, -4 },
{ 16779, 10, -3 },
{ 2595, 10, -3 },
{ 2595, 10, -3 },
{ 119076, 10, -4 },
{ 119076, 10, -4 },
{ 72513, 10, -4 },
{ 72513, 10, -4 },
{ 224, 10, -2 },
{ 115527, 10, -4 },
{ 68963, 10, -4 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 99327, 10, -4 },
{ 93127, 10, -4 },
{ 99327, 10, -4 },
{ 52763, 10, -4 },
{ 46563, 10, -4 },
{ 52763, 10, -4 },
{ 26569, 10, -4 },
{ 243, 10, -2 },
{ 15831, 10, -4 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 119696, 10, -4 },
{ 117427, 10, -4 },
{ 108957, 10, -4 },
{ 99327, 10, -4 },
{ 93127, 10, -4 },
{ 99327, 10, -4 },
{ 73133, 10, -4 },
{ 70863, 10, -4 },
{ 62394, 10, -4 },
{ 52763, 10, -4 },
{ 46563, 10, -4 },
{ 52763, 10, -4 },
{ 181, 10, -2 },
{ 111227, 10, -4 },
{ 64663, 10, -4 },
{ 111229, 10, -4 },
{ 111229, 10, -4 },
{ 111229, 10, -4 },
{ 111229, 10, -4 },
{ 111229, 10, -4 },
{ 111229, 10, -4 },
{ 95029, 10, -4 },
{ 95029, 10, -4 },
{ 95029, 10, -4 },
{ 95029, 10, -4 },
{ 95029, 10, -4 },
{ 95029, 10, -4 },
{ 126229, 10, -4 },
{ 126229, 10, -4 },
{ 126229, 10, -4 },
{ 138129, 10, -4 },
{ 144329, 10, -4 },
{ 138129, 10, -4 },
{ 138129, 10, -4 },
{ 144329, 10, -4 },
{ 138129, 10, -4 },
{ 138129, 10, -4 },
{ 144329, 10, -4 },
{ 138129, 10, -4 },
{ 71929, 10, -4 },
{ 71929, 10, -4 },
{ 71929, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
19,
20,
20,
21,
21,
28,
29,
30,
31,
33,
35,
41,
42,
43,
53,
53,
54,
54,
55,
55,
56,
56,
57,
57,
58,
58,
59,
60,
61,
62,
63,
64
},
aid2 {
33,
34,
34,
35,
33,
37,
36,
37,
2,
3,
18,
32,
35,
36,
6,
7,
8,
59,
62,
60,
63,
61,
64,
65,
68,
66,
69,
67,
70,
65,
66,
67,
68,
69,
70
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 658, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 21
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 13
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 14
},
{
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 "2021.05.07"
},
value binary '00000371F07FFE000000000000000000000000000001624000003060
C100000000004001D400001E00100800000C1CE19E0637F897CC1600A80327F37C0082802D3712
A009D881A87CC88B7E3AC0DDB19E71886FD403DBD9E7F8F9239E08000000000000001000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-acetamidobenzoic
acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-3H
-purin-6-one;1-(dimethylamino)propan-2-ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-acetamidobenzoic
acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-3H-purin-6-
one;1-(dimethylamino)-2-propanol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-acetamidobenzoic
acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymet
hyl)oxolan-2-yl]-3H-purin-6-one;1-(dimethylamino)propan-2-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-acetamidobenzoic
acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-
one;1-(dimethylamino)propan-2-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-acetamidobenzoic
acid;1-(dimethylamino)propan-2-ol;9-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(
oxidanyl)oxolan-2-yl]-3H-purin-6-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "4-acetamidobenzoic
acid;9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-3H-purin
-6-one;1-(dimethylamino)propan-2-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H12N4O5.3C9H9NO3.3C5H13NO/c15-1-4-6(16)7(17)10
(19-4)14-3-13-5-8(14)11-2-12-9(5)18;3*1-6(11)10-8-4-2-7(3-5-8)9(12)13;3*1-5(7)
4-6(2)3/h2-4,6-7,10,15-17H,1H2,(H,11,12,18);3*2-5H,1H3,(H,10,11)(H,12,13);3*5,
7H,4H2,1-3H3/t4-,6-,7-,10-;;;;;;/m1....../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YLDCUKJMEKGGFI-QCSRICIXSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1114.55464106"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C52H78N10O17"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1115.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CN(C)C)O.CC(CN(C)C)O.CC(CN(C)C)O.CC(=O)NC1=CC=C(C=C1)C(
=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.C1=NC(=O)C2=C(N1)N(
C=N2)C3C(C(C(O3)CO)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CN(C)C)O.CC(CN(C)C)O.CC(CN(C)C)O.CC(=O)NC1=CC=C(C=C1)C(
=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.CC(=O)NC1=CC=C(C=C1)C(=O)O.C1=NC(=O)C2=C(N1)N(
C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 399, 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 "1114.55464106"
}
},
count {
heavy-atom 79,
atom-chiral 7,
atom-chiral-def 4,
atom-chiral-undef 3,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 7,
tautomers -1
}
}
}