PC-Compounds ::= {
{
id {
id cid 16158208
},
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,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180
},
element {
s,
s,
s,
s,
s,
s,
o,
o,
o,
o,
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,
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
14,
15,
16,
17,
18,
19,
20,
20,
21,
22,
23,
23,
24,
25,
25,
26,
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,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
49,
49,
50,
50,
50,
51,
51,
51,
52,
53,
53,
53,
56,
56,
57,
57,
58,
58,
58,
59,
60,
60,
61,
61,
63,
63,
64,
64,
64,
65,
65,
65,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
73,
73,
75,
75,
76,
76,
76,
78,
78,
79,
79,
79,
81,
81,
81,
82,
82,
82,
83,
83,
83,
84,
84,
85,
85,
86,
86,
89,
89,
90,
90,
93,
93,
93,
94,
94,
94,
95,
95,
97,
97,
98,
98,
99,
99,
100,
100
},
aid2 {
3,
57,
4,
60,
71,
73,
6,
63,
84,
47,
48,
52,
54,
55,
59,
62,
67,
156,
66,
72,
74,
77,
80,
88,
173,
87,
88,
92,
174,
91,
96,
179,
96,
101,
180,
43,
46,
47,
48,
51,
110,
49,
52,
114,
55,
58,
119,
56,
59,
123,
54,
124,
125,
62,
64,
129,
61,
66,
132,
65,
74,
140,
68,
77,
148,
70,
80,
149,
72,
83,
155,
75,
164,
165,
82,
87,
166,
91,
93,
170,
44,
48,
102,
45,
103,
104,
46,
105,
106,
107,
108,
49,
50,
109,
54,
111,
112,
53,
55,
113,
56,
115,
116,
117,
57,
118,
120,
121,
60,
62,
122,
61,
126,
127,
63,
128,
130,
131,
67,
72,
133,
66,
69,
134,
79,
135,
74,
76,
136,
78,
137,
138,
73,
77,
139,
75,
141,
142,
143,
144,
80,
145,
81,
146,
147,
85,
86,
150,
151,
152,
88,
153,
154,
84,
91,
157,
87,
158,
159,
160,
161,
89,
162,
90,
163,
92,
167,
92,
168,
94,
96,
169,
95,
171,
172,
97,
98,
99,
175,
100,
176,
101,
177,
101,
178
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
double,
single,
single,
double,
double,
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,
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,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 43,
above 28,
top 44,
bottom 48,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 30,
top 50,
bottom 47,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 51,
above 29,
top 53,
bottom 55,
below 113,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 32,
top 57,
bottom 52,
below 118,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 31,
top 60,
bottom 62,
below 122,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 35,
top 63,
bottom 59,
below 128,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 64,
above 34,
top 67,
bottom 72,
below 133,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 36,
top 69,
bottom 66,
below 134,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 67,
above 14,
top 64,
bottom 79,
below 135,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 68,
above 37,
top 76,
bottom 74,
below 136,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 38,
top 73,
bottom 77,
below 139,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 40,
top 71,
bottom 80,
below 145,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 82,
above 41,
top 84,
bottom 91,
below 157,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 93,
above 42,
top 94,
bottom 96,
below 169,
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,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178,
179,
180
},
conformers {
{
x {
{ 184156, 10, -4 },
{ 87375, 10, -4 },
{ 170795, 10, -4 },
{ 88148, 10, -4 },
{ 74156, 10, -4 },
{ 71086, 10, -4 },
{ 205721, 10, -4 },
{ 167925, 10, -4 },
{ 217333, 10, -4 },
{ 227236, 10, -4 },
{ 120584, 10, -4 },
{ 113671, 10, -4 },
{ 80025, 10, -4 },
{ 11268, 10, -3 },
{ 83226, 10, -4 },
{ 93586, 10, -4 },
{ 62224, 10, -4 },
{ 90588, 10, -4 },
{ 121989, 10, -4 },
{ 46343, 10, -4 },
{ 83368, 10, -4 },
{ 60597, 10, -4 },
{ 2575, 10, -3 },
{ 57423, 10, -4 },
{ 39119, 10, -4 },
{ 48522, 10, -4 },
{ 20312, 10, -4 },
{ 187209, 10, -4 },
{ 149879, 10, -4 },
{ 207959, 10, -4 },
{ 107404, 10, -4 },
{ 159889, 10, -4 },
{ 230228, 10, -4 },
{ 8792, 10, -3 },
{ 70469, 10, -4 },
{ 76769, 10, -4 },
{ 87417, 10, -4 },
{ 112141, 10, -4 },
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{ 139376, 10, -4 },
{ 84239, 10, -4 },
{ 65318, 10, -4 },
{ 179118, 10, -4 },
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{ 192209, 10, -4 },
{ 195299, 10, -4 },
{ 197495, 10, -4 },
{ 165059, 10, -4 },
{ 204564, 10, -4 },
{ 213958, 10, -4 },
{ 134559, 10, -4 },
{ 20746, 10, -3 },
{ 132385, 10, -4 },
{ 223807, 10, -4 },
{ 120089, 10, -4 },
{ 2031, 10, -2 },
{ 195161, 10, -4 },
{ 97324, 10, -4 },
{ 117181, 10, -4 },
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{ 75027, 10, -4 },
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{ 7764, 10, -3 },
{ 61353, 10, -4 },
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{ 56418, 10, -4 },
{ 55915, 10, -4 },
{ 47014, 10, -4 },
{ 4802, 10, -3 },
{ 38616, 10, -4 },
{ 46511, 10, -4 },
{ 29715, 10, -4 },
{ 3761, 10, -3 },
{ 29212, 10, -4 },
{ 174871, 10, -4 },
{ 182857, 10, -4 },
{ 176144, 10, -4 },
{ 198273, 10, -4 },
{ 191561, 10, -4 },
{ 198399, 10, -4 },
{ 200963, 10, -4 },
{ 210007, 10, -4 },
{ 150101, 10, -4 },
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{ 214503, 10, -4 },
{ 138211, 10, -4 },
{ 213598, 10, -4 },
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{ 131037, 10, -4 },
{ 126333, 10, -4 },
{ 211205, 10, -4 },
{ 101334, 10, -4 },
{ 1972, 10, -2 },
{ 1903, 10, -2 },
{ 10489, 10, -3 },
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{ 236335, 10, -4 },
{ 228103, 10, -4 },
{ 86638, 10, -4 },
{ 96362, 10, -4 },
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{ 64654, 10, -4 },
{ 65055, 10, -4 },
{ 64277, 10, -4 },
{ 97484, 10, -4 },
{ 68514, 10, -4 },
{ 102579, 10, -4 },
{ 79926, 10, -4 },
{ 5681, 10, -3 },
{ 62654, 10, -4 },
{ 108083, 10, -4 },
{ 82288, 10, -4 },
{ 15336, 10, -3 },
{ 155099, 10, -4 },
{ 86627, 10, -4 },
{ 984, 10, -2 },
{ 135452, 10, -4 },
{ 70394, 10, -4 },
{ 77596, 10, -4 },
{ 85072, 10, -4 },
{ 108497, 10, -4 },
{ 117422, 10, -4 },
{ 117746, 10, -4 },
{ 108984, 10, -4 },
{ 63556, 10, -4 },
{ 56355, 10, -4 },
{ 110275, 10, -4 },
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{ 75221, 10, -4 },
{ 104496, 10, -4 },
{ 97402, 10, -4 },
{ 81599, 10, -4 },
{ 83273, 10, -4 },
{ 44366, 10, -4 },
{ 57156, 10, -4 },
{ 144341, 10, -4 },
{ 133678, 10, -4 },
{ 88256, 10, -4 },
{ 29947, 10, -4 },
{ 42737, 10, -4 },
{ 61624, 10, -4 },
{ 70525, 10, -4 },
{ 62067, 10, -4 },
{ 5774, 10, -3 },
{ 42821, 10, -4 },
{ 20543, 10, -4 },
{ 38928, 10, -4 },
{ 51718, 10, -4 },
{ 24509, 10, -4 },
{ 37299, 10, -4 },
{ 33912, 10, -4 },
{ 2, 10, 0 }
},
y {
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{ -17641, 10, -4 },
{ -7825, 10, -3 },
{ -33007, 10, -4 },
{ 16075, 10, -4 },
{ 25592, 10, -4 },
{ 17794, 10, -4 },
{ 45254, 10, -4 },
{ -33531, 10, -4 },
{ -925, 10, -3 },
{ 41528, 10, -4 },
{ -27231, 10, -4 },
{ 10341, 10, -4 },
{ 20915, 10, -4 },
{ -11717, 10, -4 },
{ 50922, 10, -4 },
{ -45224, 10, -4 },
{ -7595, 10, -3 },
{ -87965, 10, -4 },
{ -67968, 10, -4 },
{ 62896, 10, -4 },
{ -77808, 10, -4 },
{ -9693, 10, -4 },
{ 41656, 10, -4 },
{ 60759, 10, -4 },
{ 46214, 10, -4 },
{ 8985, 10, -3 },
{ 23549, 10, -4 },
{ 38174, 10, -4 },
{ -16562, 10, -4 },
{ 22835, 10, -4 },
{ -3303, 10, -3 },
{ 781, 10, -3 },
{ 25757, 10, -4 },
{ -10124, 10, -4 },
{ -35821, 10, -4 },
{ -55219, 10, -4 },
{ -71266, 10, -4 },
{ 46603, 10, -4 },
{ -9233, 10, -3 },
{ 45597, 10, -4 },
{ 57072, 10, -4 },
{ 29426, 10, -4 },
{ 38937, 10, -4 },
{ 38937, 10, -4 },
{ 29426, 10, -4 },
{ 12108, 10, -4 },
{ 35674, 10, -4 },
{ -1557, 10, -4 },
{ 1872, 10, -4 },
{ 36766, 10, -4 },
{ -31939, 10, -4 },
{ 46527, 10, -4 },
{ 144, 10, -4 },
{ 3154, 10, -3 },
{ -46693, 10, -4 },
{ -59871, 10, -4 },
{ 11212, 10, -4 },
{ -17868, 10, -4 },
{ -2577, 10, -4 },
{ -1224, 10, -4 },
{ 1577, 10, -3 },
{ 7174, 10, -4 },
{ 31186, 10, -4 },
{ -27423, 10, -4 },
{ -18522, 10, -4 },
{ 28243, 10, -4 },
{ -53119, 10, -4 },
{ -27926, 10, -4 },
{ -60714, 10, -4 },
{ -82262, 10, -4 },
{ 41174, 10, -4 },
{ -4768, 10, -3 },
{ -44722, 10, -4 },
{ -824, 10, -2 },
{ -61349, 10, -4 },
{ -66144, 10, -4 },
{ -23368, 10, -4 },
{ 35048, 10, -4 },
{ -78654, 10, -4 },
{ -60544, 10, -4 },
{ 42526, 10, -4 },
{ 55001, 10, -4 },
{ 3301, 10, -3 },
{ -28797, 10, -4 },
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{ 57393, 10, -4 },
{ 96043, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
43,
49,
51,
56,
58,
61,
64,
65,
67,
68,
70,
75,
78,
78,
82,
85,
86,
89,
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93,
95,
95,
97,
98,
99,
100
},
aid2 {
102,
50,
53,
118,
122,
128,
133,
69,
14,
76,
139,
40,
85,
86,
91,
89,
90,
92,
92,
42,
97,
98,
99,
100,
101,
101
}
}
}
}
}
},
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 { 303, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 28
},
{
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 19
},
{
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 13
},
{
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 '00000371F07FFE007000000000000000000000000001600000003060
00000000000000014000001E04100800000C3CE5D806B20E83C00200880221D218000200002020
000888818E08880A763E82D13394700026F611989807BDDFA28E20000000000000004000000000
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)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21
-amino-13-(2-amino-2-oxo-ethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-3
0-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecao
xo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetrac
yclo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl
)propanoic 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)-2-[[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-2
1-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-3
0-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecao
xo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetrac
yclo[22.22.4.216,33.07,11]dopentacontan-38-yl]-oxomethyl]amino]-3-(4-hydroxyph
enyl)propanoic 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)-2-[[(1R,4S,7S,13S,
16R,21R,24R,27S,30S,33R,38R,4
4S)-21-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R
)-1-hydroxyethyl]-30-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,
40,43,46,51-dodecaoxo-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,4
5,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacont
ane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propanoic 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)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21
-amino-13-(2-amino-2-oxoethyl)-27-(2-carboxyethyl)-44-[(1R)-1-hydroxyethyl]-30
-[(4-hydroxyphenyl)methyl]-4-methyl-3,6,12,15,22,25,28,31,40,43,46,51-dodecaox
o-18,19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracy
clo[22.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)
propanoic 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)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21
-azanyl-13-(2-azanyl-2-oxidanylidene-ethyl)-27-(3-hydroxy-3-oxopropyl)-30-[(4-
hydroxyphenyl)methyl]-4-methyl-44-[(1R)-1-oxidanylethyl]-3,6,12,15,22,25,28,31
,40,43,46,51-dodecakis(oxidanylidene)-18,19,35,36,48,49-hexathia-2,5,11,14,23,
26,29,32,39,42,45,52-dodecazatetracyclo[22.22.4.216,33.07,11]dopentacontan-38-
yl]carbonylamino]-3-(4-hydroxyphenyl)propanoic 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)-2-[[(1R,4S,7S,13S,16R,21R,24R,27S,30S,33R,38R,44S)-21
-amino-13-(2-amino-2-keto-ethyl)-27-(2-carboxyethyl)-30-(4-hydroxybenzyl)-44-[
(1R)-1-hydroxyethyl]-3,6,12,15,22,25,28,31,40,43,46,51-dodecaketo-4-methyl-18,
19,35,36,48,49-hexathia-2,5,11,14,23,26,29,32,39,42,45,52-dodecazatetracyclo[2
2.22.4.216,33.07,11]dopentacontane-38-carbonyl]amino]-3-(4-hydroxyphenyl)propi
onic 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/C59H79N15O21S6/c1-26-47(82)69-41-25-101-99-22-38-
52(87)65-33(13-14-45(80)81)49(84)66-34(16-28-5-9-30(76)10-6-28)50(85)71-40(54(
89)72-39(23-97-96-20-32(60)48(83)70-38)53(88)67-35(18-43(61)78)58(93)74-15-3-4
-42(74)56(91)63-26)24-100-98-21-37(64-44(79)19-62-57(92)46(27(2)75)73-55(41)90
)51(86)68-36(59(94)95)17-29-7-11-31(77)12-8-29/h5-12,26-27,32-42,46,75-77H,3-4
,13-25,60H2,1-2H3,(H2,61,78)(H,62,92)(H,63,91)(H,64,79)(H,65,87)(H,66,84)(H,67
,88)(H,68,86)(H,69,82)(H,70,83)(H,71,85)(H,72,89)(H,73,90)(H,80,81)(H,94,95)/t
26-,27+,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,46-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KXGCNMMJRFDFNR-WDRJZQOASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -68, 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 "1525.3899216"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C59H79N15O21S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1526.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(NC(=O)CNC(=
O)C(NC2=O)C(C)O)C(=O)NC(CC4=CC=C(C=C4)O)C(=O)O)C(=O)NC(CSSCC(C(=O)N3)N)C(=O)NC
(C(=O)N5CCCC5C(=O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)
N[C@@H](CSSC[C@H](NC(=O)CNC(=O)[C@@H](NC2=O)[C@@H](C)O)C(=O)N[C@@H](CC4=CC=C(C
=C4)O)C(=O)O)C(=O)N[C@@H](CSSC[C@@H](C(=O)N3)N)C(=O)N[C@H](C(=O)N5CCC[C@H]5C(=
O)N1)CC(=O)N)CC6=CC=C(C=C6)O)CCC(=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 "2021.10.14"
},
value fval { 726, 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 "1525.3899216"
}
},
count {
heavy-atom 101,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}