PC-Compounds ::= {
{
id {
id cid 56842117
},
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
},
element {
f,
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,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
5,
5,
6,
7,
8,
9,
10,
11,
11,
12,
13,
13,
14,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
41,
41,
41,
42,
42,
43,
43,
45,
45,
46,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
53,
54,
55,
55,
55,
56,
56,
56,
57,
57,
58,
58,
59,
61,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
65,
65,
66,
66,
69,
70,
70,
72,
72,
73,
73,
74,
74,
75,
75,
76,
78,
78,
78,
79,
79,
79,
80,
80,
80,
83,
83,
86
},
aid2 {
83,
40,
45,
40,
57,
60,
48,
124,
52,
60,
68,
69,
77,
81,
146,
81,
82,
147,
82,
84,
85,
30,
33,
34,
35,
36,
40,
42,
43,
52,
44,
54,
63,
66,
69,
64,
67,
130,
65,
70,
131,
67,
71,
132,
68,
71,
71,
136,
137,
77,
78,
141,
84,
85,
148,
84,
86,
149,
31,
32,
87,
35,
88,
89,
36,
90,
91,
37,
92,
93,
38,
94,
95,
96,
97,
98,
99,
39,
100,
101,
39,
102,
103,
104,
105,
42,
44,
47,
106,
107,
44,
51,
53,
58,
48,
50,
51,
49,
55,
56,
60,
53,
54,
52,
57,
108,
109,
59,
61,
110,
111,
62,
112,
113,
114,
115,
59,
116,
117,
121,
122,
123,
118,
119,
120,
64,
65,
125,
126,
127,
128,
129,
67,
68,
133,
72,
73,
74,
134,
75,
135,
76,
138,
76,
139,
77,
79,
81,
140,
80,
142,
143,
82,
144,
145,
85,
86,
150
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
double,
double,
double,
double,
double,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 48,
above 5,
top 56,
bottom 46,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 21,
top 64,
bottom 65,
below 125,
parity any,
type tetrahedral
},
tetrahedral {
center 78,
above 27,
top 79,
bottom 81,
below 140,
parity clockwise,
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
},
conformers {
{
x {
{ 180852, 10, -4 },
{ 191306, 10, -4 },
{ 207095, 10, -4 },
{ 212848, 10, -4 },
{ 231788, 10, -4 },
{ 186708, 10, -4 },
{ 230548, 10, -4 },
{ 118116, 10, -4 },
{ 91972, 10, -4 },
{ 4001, 10, -3 },
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 2269, 10, -3 },
{ 215493, 10, -4 },
{ 180852, 10, -4 },
{ 180704, 10, -4 },
{ 193035, 10, -4 },
{ 195368, 10, -4 },
{ 208144, 10, -4 },
{ 100632, 10, -4 },
{ 100632, 10, -4 },
{ 74651, 10, -4 },
{ 118232, 10, -4 },
{ 127292, 10, -4 },
{ 135933, 10, -4 },
{ 3135, 10, -3 },
{ 198173, 10, -4 },
{ 206833, 10, -4 },
{ 184814, 10, -4 },
{ 178974, 10, -4 },
{ 194764, 10, -4 },
{ 170754, 10, -4 },
{ 186543, 10, -4 },
{ 183085, 10, -4 },
{ 198875, 10, -4 },
{ 166643, 10, -4 },
{ 182433, 10, -4 },
{ 172483, 10, -4 },
{ 197145, 10, -4 },
{ 192049, 10, -4 },
{ 187998, 10, -4 },
{ 204028, 10, -4 },
{ 201936, 10, -4 },
{ 195416, 10, -4 },
{ 212689, 10, -4 },
{ 187684, 10, -4 },
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{ 193698, 10, -4 },
{ 204028, 10, -4 },
{ 212689, 10, -4 },
{ 195368, 10, -4 },
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{ 226688, 10, -4 },
{ 203868, 10, -4 },
{ 206144, 10, -4 },
{ 210463, 10, -4 },
{ 221869, 10, -4 },
{ 173546, 10, -4 },
{ 221588, 10, -4 },
{ 91972, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 109292, 10, -4 },
{ 109292, 10, -4 },
{ 118232, 10, -4 },
{ 100632, 10, -4 },
{ 65991, 10, -4 },
{ 127292, 10, -4 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 48671, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 189512, 10, -4 },
{ 206833, 10, -4 },
{ 189512, 10, -4 },
{ 198173, 10, -4 },
{ 188435, 10, -4 },
{ 173851, 10, -4 },
{ 174647, 10, -4 },
{ 194302, 10, -4 },
{ 200773, 10, -4 },
{ 171215, 10, -4 },
{ 164745, 10, -4 },
{ 191667, 10, -4 },
{ 190871, 10, -4 },
{ 183547, 10, -4 },
{ 177076, 10, -4 },
{ 203998, 10, -4 },
{ 203202, 10, -4 },
{ 16152, 10, -3 },
{ 162315, 10, -4 },
{ 181971, 10, -4 },
{ 188441, 10, -4 },
{ 166897, 10, -4 },
{ 174164, 10, -4 },
{ 184344, 10, -4 },
{ 182633, 10, -4 },
{ 218058, 10, -4 },
{ 182978, 10, -4 },
{ 178236, 10, -4 },
{ 17173, 10, -3 },
{ 231391, 10, -4 },
{ 231483, 10, -4 },
{ 201688, 10, -4 },
{ 197776, 10, -4 },
{ 209803, 10, -4 },
{ 216622, 10, -4 },
{ 216255, 10, -4 },
{ 218427, 10, -4 },
{ 226922, 10, -4 },
{ 167914, 10, -4 },
{ 170954, 10, -4 },
{ 179178, 10, -4 },
{ 234826, 10, -4 },
{ 91972, 10, -4 },
{ 89851, 10, -4 },
{ 85866, 10, -4 },
{ 79326, 10, -4 },
{ 87297, 10, -4 },
{ 100632, 10, -4 },
{ 74651, 10, -4 },
{ 11816, 10, -3 },
{ 106002, 10, -4 },
{ 57331, 10, -4 },
{ 7136, 10, -3 },
{ 141315, 10, -4 },
{ 13591, 10, -3 },
{ 43301, 10, -4 },
{ 57331, 10, -4 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 2481, 10, -3 },
{ 28796, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 198173, 10, -4 },
{ 212202, 10, -4 },
{ 198173, 10, -4 }
},
y {
{ 262, 10, -2 },
{ 121387, 10, -4 },
{ 114268, 10, -4 },
{ 213324, 10, -4 },
{ 197584, 10, -4 },
{ 197631, 10, -4 },
{ 213082, 10, -4 },
{ 108906, 10, -4 },
{ 104252, 10, -4 },
{ 94252, 10, -4 },
{ 104252, 10, -4 },
{ 119252, 10, -4 },
{ 74252, 10, -4 },
{ 74252, 10, -4 },
{ 62, 10, -2 },
{ 62, 10, -2 },
{ 76805, 10, -4 },
{ 104153, 10, -4 },
{ 182631, 10, -4 },
{ 159625, 10, -4 },
{ 119252, 10, -4 },
{ 139252, 10, -4 },
{ 124252, 10, -4 },
{ 139599, 10, -4 },
{ 124044, 10, -4 },
{ 139494, 10, -4 },
{ 109252, 10, -4 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 85921, 10, -4 },
{ 94039, 10, -4 },
{ 8692, 10, -3 },
{ 75807, 10, -4 },
{ 68687, 10, -4 },
{ 103155, 10, -4 },
{ 96036, 10, -4 },
{ 6669, 10, -3 },
{ 59571, 10, -4 },
{ 58573, 10, -4 },
{ 11327, 10, -3 },
{ 166882, 10, -4 },
{ 17596, 10, -3 },
{ 177631, 10, -4 },
{ 167913, 10, -4 },
{ 130504, 10, -4 },
{ 192631, 10, -4 },
{ 157493, 10, -4 },
{ 1977, 10, -2 },
{ 149064, 10, -4 },
{ 197631, 10, -4 },
{ 182631, 10, -4 },
{ 192631, 10, -4 },
{ 139283, 10, -4 },
{ 150137, 10, -4 },
{ 156571, 10, -4 },
{ 188982, 10, -4 },
{ 208046, 10, -4 },
{ 131622, 10, -4 },
{ 141505, 10, -4 },
{ 208116, 10, -4 },
{ 147487, 10, -4 },
{ 18038, 10, -3 },
{ 124252, 10, -4 },
{ 134252, 10, -4 },
{ 119252, 10, -4 },
{ 124252, 10, -4 },
{ 134252, 10, -4 },
{ 118905, 10, -4 },
{ 109252, 10, -4 },
{ 119252, 10, -4 },
{ 13446, 10, -3 },
{ 124252, 10, -4 },
{ 109252, 10, -4 },
{ 119252, 10, -4 },
{ 104252, 10, -4 },
{ 109252, 10, -4 },
{ 104252, 10, -4 },
{ 104252, 10, -4 },
{ 94252, 10, -4 },
{ 89252, 10, -4 },
{ 109252, 10, -4 },
{ 79252, 10, -4 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 112, 10, -2 },
{ 262, 10, -2 },
{ 80888, 10, -4 },
{ 9753, 10, -3 },
{ 89599, 10, -4 },
{ 80737, 10, -4 },
{ 85391, 10, -4 },
{ 81989, 10, -4 },
{ 77335, 10, -4 },
{ 65196, 10, -4 },
{ 73127, 10, -4 },
{ 109338, 10, -4 },
{ 104683, 10, -4 },
{ 92544, 10, -4 },
{ 100475, 10, -4 },
{ 70182, 10, -4 },
{ 62251, 10, -4 },
{ 53388, 10, -4 },
{ 58043, 10, -4 },
{ 55881, 10, -4 },
{ 52605, 10, -4 },
{ 180969, 10, -4 },
{ 172853, 10, -4 },
{ 179531, 10, -4 },
{ 138712, 10, -4 },
{ 16275, 10, -3 },
{ 158146, 10, -4 },
{ 184942, 10, -4 },
{ 192912, 10, -4 },
{ 21385, 10, -3 },
{ 206891, 10, -4 },
{ 126617, 10, -4 },
{ 142219, 10, -4 },
{ 183542, 10, -4 },
{ 175047, 10, -4 },
{ 177218, 10, -4 },
{ 150079, 10, -4 },
{ 141855, 10, -4 },
{ 144895, 10, -4 },
{ 192179, 10, -4 },
{ 118052, 10, -4 },
{ 140078, 10, -4 },
{ 133175, 10, -4 },
{ 114503, 10, -4 },
{ 114503, 10, -4 },
{ 145452, 10, -4 },
{ 130452, 10, -4 },
{ 145798, 10, -4 },
{ 106152, 10, -4 },
{ 130452, 10, -4 },
{ 106152, 10, -4 },
{ 136414, 10, -4 },
{ 145693, 10, -4 },
{ 122352, 10, -4 },
{ 98052, 10, -4 },
{ 110452, 10, -4 },
{ 115452, 10, -4 },
{ 88426, 10, -4 },
{ 95329, 10, -4 },
{ 95078, 10, -4 },
{ 88175, 10, -4 },
{ 107352, 10, -4 },
{ 68052, 10, -4 },
{ 0, 10, 0 },
{ 243, 10, -2 },
{ 324, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic
},
aid1 {
19,
19,
20,
20,
24,
24,
25,
25,
28,
28,
29,
29,
41,
41,
43,
45,
45,
46,
46,
47,
48,
49,
49,
50,
54,
58,
63,
66,
66,
70,
70,
72,
73,
74,
75,
78,
83,
83
},
aid2 {
43,
52,
44,
54,
67,
71,
68,
71,
84,
85,
84,
86,
44,
47,
51,
53,
58,
50,
51,
49,
5,
53,
54,
52,
59,
59,
65,
67,
68,
72,
73,
74,
75,
76,
76,
27,
85,
86
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 231, 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 "2021.05.07"
},
value ival 20
},
{
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 10
},
{
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 '00000371F07FFD000000000000000000000000000001600000003C78
B1020000000058B1F400001F00100800000C6CE19E0633CEF3C81600A80325F6FC028288212522
200998A1FE6CD88F66F6C4F5BB9E73286EF733DBF9C7BCEFF09E88400100000200001080020000
040000000000000000'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 "(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropter
idin-6-yl)methylamino]benzoyl]amino]pentanedioic
acid;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[
11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]
4-(1-piperidyl)piperidine-1-carboxylate;5-fluoro-1H-pyrimidine-2,4-dione"
},
{
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 "(2S)-2-[[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropte
ridin-6-yl)methylamino]phenyl]-oxomethyl]amino]pentanedioic
acid;5-fluoro-1H-pyrimidine-2,4-dione;4-(1-piperidinyl)-1-piperidinecarboxyli
c acid
[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.
0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ester"
},
{
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 "(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahy
dropteridin-6-yl)methylamino]benzoyl]amino]pentanedioic
acid;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapent
acyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21
),2,4(9),5,7,10,15(20)-heptaen-7-yl]
4-piperidin-1-ylpiperidine-1-carboxylate;5-fluoro-1H-pyrimidine-2,4-di
one"
},
{
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 "(2S)-2-[[4-[(2-amino-5-formyl-4-oxo-1,6,7,8-tetrahydropter
idin-6-yl)methylamino]benzoyl]amino]pentanedioic
acid;[(19S)-10,19-diethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[
11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl]
4-piperidin-1-ylpiperidine-1-carboxylate;5-fluoro-1H-pyrimidine-2,4-dione"
},
{
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 "(2S)-2-[[4-[(2-azanyl-5-methanoyl-4-oxidanylidene-1,6,7,8-
tetrahydropteridin-6-yl)methylamino]phenyl]carbonylamino]pentanedioic
acid;[(19S)-10,19-diethyl-19-oxidanyl-14,18-bis(oxidanylidene)-17-oxa-3,13-di
azapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-hep
taen-7-yl]
4-piperidin-1-ylpiperidine-1-carboxylate;5-fluoranyl-1H-pyrimidine-2,4-dione"
},
{
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 "(2S)-2-[[4-[(2-amino-5-formyl-4-keto-1,6,7,8-tetrahydropte
ridin-6-yl)methylamino]benzoyl]amino]glutaric
acid;5-fluorouracil;4-piperidinopiperidine-1-carboxylic acid
[(19S)-10,19-diethyl-19-hydroxy-14,18-diketo-17-oxa-3,13-diazapentacyclo[11.8
.0.02,11.04,9.015,20]heneicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C33H38N4O6.C20H23N7O7.C4H3FN2O2/c1-3-22-23-16-21(
43-32(40)36-14-10-20(11-15-36)35-12-6-5-7-13-35)8-9-27(23)34-29-24(22)18-37-28
(29)17-26-25(30(37)38)19-42-31(39)33(26,41)4-2;21-20-25-16-15(18(32)26-20)27(9
-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30;5-2-1-6
-4(9)7-3(2)8/h8-9,16-17,20,41H,3-7,10-15,18-19H2,1-2H3;1-4,9,12-13,22H,5-8H2,(
H,24,31)(H,29,30)(H,33,34)(H4,21,23,25,26,32);1H,(H2,6,7,8,9)/t33-;12?,13-;/m0
0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JYEFSHLLTQIXIO-SMNQTINBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1189.46288655"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C57H64FN13O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1190.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)C4(CC)O)C2=NC5=C1C=C(C=C5)O
C(=O)N6CCC(CC6)N7CCCCC7.C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)NC(C
CC(=O)O)C(=O)O.C1=C(C(=O)NC(=O)N1)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1=C2CN3C(=CC4=C(C3=O)COC(=O)[C@@]4(CC)O)C2=NC5=C1C=C(C=
C5)OC(=O)N6CCC(CC6)N7CCCCC7.C1C(N(C2=C(N1)NC(=NC2=O)N)C=O)CNC3=CC=C(C=C3)C(=O)
N[C@@H](CCC(=O)O)C(=O)O.C1=C(C(=O)NC(=O)N1)F"
},
{
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 { 386, 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 "1189.46288655"
}
},
count {
heavy-atom 86,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}