PC-Compounds ::= {
{
id {
id cid 71537335
},
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,
181,
182,
183
},
element {
s,
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,
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,
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,
3,
4,
5,
6,
6,
7,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
15,
16,
16,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
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,
30,
31,
31,
31,
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,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
56,
58,
58,
58,
59,
59,
59,
60,
60,
62,
62,
63,
63,
65,
65,
65,
67,
67,
69,
70,
71,
71,
72,
72,
72,
73,
73,
74,
74,
74,
77,
77,
78,
78,
78,
79,
79,
80,
80,
81,
81,
81,
82,
82,
83,
84,
84,
86,
86,
89,
89,
90,
90,
91,
91,
92,
92,
95,
95,
95
},
aid2 {
86,
95,
45,
46,
51,
57,
67,
155,
61,
64,
71,
158,
66,
68,
73,
161,
76,
162,
75,
76,
85,
167,
85,
94,
183,
39,
45,
105,
41,
46,
106,
40,
57,
110,
51,
56,
122,
48,
66,
124,
52,
61,
125,
53,
75,
135,
59,
68,
136,
64,
72,
140,
69,
70,
141,
62,
87,
63,
88,
74,
159,
160,
79,
93,
87,
168,
169,
87,
170,
171,
88,
172,
173,
88,
174,
175,
93,
179,
180,
93,
181,
182,
44,
46,
96,
42,
45,
97,
43,
51,
98,
47,
99,
100,
49,
101,
102,
54,
103,
104,
62,
107,
108,
50,
64,
109,
63,
111,
112,
55,
113,
114,
57,
67,
115,
58,
61,
116,
76,
117,
118,
60,
70,
68,
71,
119,
65,
120,
121,
66,
73,
123,
69,
77,
126,
127,
128,
129,
79,
130,
131,
132,
133,
80,
134,
137,
138,
78,
85,
139,
142,
143,
75,
81,
144,
82,
145,
84,
146,
147,
148,
149,
83,
150,
86,
151,
152,
83,
153,
154,
89,
90,
156,
157,
91,
163,
92,
164,
94,
165,
94,
166,
176,
177,
178
},
order {
single,
single,
double,
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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,
double,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 39,
above 19,
top 44,
bottom 46,
below 96,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 21,
top 42,
bottom 45,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 20,
top 43,
bottom 51,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 23,
top 50,
bottom 64,
below 109,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 52,
above 24,
top 67,
bottom 57,
below 115,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 25,
top 58,
bottom 61,
below 116,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 56,
above 22,
top 71,
bottom 68,
below 119,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 59,
above 26,
top 73,
bottom 66,
below 123,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 27,
top 78,
bottom 85,
below 139,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 74,
above 31,
top 81,
bottom 75,
below 144,
parity counterclockwise,
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,
181,
182,
183
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 127942, 10, -4 },
{ 155263, 10, -4 },
{ 159949, 10, -4 },
{ 100622, 10, -4 },
{ 100622, 10, -4 },
{ 73301, 10, -4 },
{ 77987, 10, -4 },
{ 149949, 10, -4 },
{ 105308, 10, -4 },
{ 132628, 10, -4 },
{ 122628, 10, -4 },
{ 172583, 10, -4 },
{ 45981, 10, -4 },
{ 163923, 10, -4 },
{ 42006, 10, -4 },
{ 50667, 10, -4 },
{ 24686, 10, -4 },
{ 137942, 10, -4 },
{ 177269, 10, -4 },
{ 110622, 10, -4 },
{ 149949, 10, -4 },
{ 95308, 10, -4 },
{ 83301, 10, -4 },
{ 55981, 10, -4 },
{ 122628, 10, -4 },
{ 67987, 10, -4 },
{ 62238, 10, -4 },
{ 136603, 10, -4 },
{ 185929, 10, -4 },
{ 2866, 10, -3 },
{ 64641, 10, -4 },
{ 145263, 10, -4 },
{ 127942, 10, -4 },
{ 19459, 10, -3 },
{ 177269, 10, -4 },
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{ 73301, 10, -4 },
{ 146603, 10, -4 },
{ 119282, 10, -4 },
{ 168609, 10, -4 },
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{ 168609, 10, -4 },
{ 146603, 10, -4 },
{ 127942, 10, -4 },
{ 155263, 10, -4 },
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{ 86647, 10, -4 },
{ 177269, 10, -4 },
{ 86647, 10, -4 },
{ 159949, 10, -4 },
{ 91962, 10, -4 },
{ 64641, 10, -4 },
{ 155263, 10, -4 },
{ 77987, 10, -4 },
{ 141288, 10, -4 },
{ 100622, 10, -4 },
{ 64641, 10, -4 },
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{ 76957, 10, -4 },
{ 73301, 10, -4 },
{ 127942, 10, -4 },
{ 177269, 10, -4 },
{ 77987, 10, -4 },
{ 73301, 10, -4 },
{ 105308, 10, -4 },
{ 91962, 10, -4 },
{ 132628, 10, -4 },
{ 67172, 10, -4 },
{ 68909, 10, -4 },
{ 141288, 10, -4 },
{ 59327, 10, -4 },
{ 113968, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
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{ 83635, 10, -4 },
{ 59327, 10, -4 },
{ 73301, 10, -4 },
{ 64065, 10, -4 },
{ 3732, 10, -3 },
{ 80528, 10, -4 },
{ 70743, 10, -4 },
{ 50667, 10, -4 },
{ 50667, 10, -4 },
{ 2866, 10, -3 },
{ 136603, 10, -4 },
{ 185929, 10, -4 },
{ 42006, 10, -4 },
{ 50667, 10, -4 },
{ 33346, 10, -4 },
{ 42006, 10, -4 },
{ 64641, 10, -4 },
{ 33346, 10, -4 },
{ 2, 10, 0 },
{ 141233, 10, -4 },
{ 119282, 10, -4 },
{ 173978, 10, -4 },
{ 113176, 10, -4 },
{ 117161, 10, -4 },
{ 166488, 10, -4 },
{ 162503, 10, -4 },
{ 144482, 10, -4 },
{ 140497, 10, -4 },
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{ 182639, 10, -4 },
{ 134048, 10, -4 },
{ 130063, 10, -4 },
{ 92017, 10, -4 },
{ 115991, 10, -4 },
{ 17939, 10, -3 },
{ 183375, 10, -4 },
{ 88768, 10, -4 },
{ 92753, 10, -4 },
{ 86592, 10, -4 },
{ 64641, 10, -4 },
{ 159248, 10, -4 },
{ 151277, 10, -4 },
{ 141288, 10, -4 },
{ 58535, 10, -4 },
{ 6252, 10, -3 },
{ 155318, 10, -4 },
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{ 88671, 10, -4 },
{ 121836, 10, -4 },
{ 125822, 10, -4 },
{ 175149, 10, -4 },
{ 171163, 10, -4 },
{ 79407, 10, -4 },
{ 75422, 10, -4 },
{ 89841, 10, -4 },
{ 85856, 10, -4 },
{ 67631, 10, -4 },
{ 6135, 10, -3 },
{ 127998, 10, -4 },
{ 135183, 10, -4 },
{ 139168, 10, -4 },
{ 64696, 10, -4 },
{ 73356, 10, -4 },
{ 56075, 10, -4 },
{ 111847, 10, -4 },
{ 107862, 10, -4 },
{ 3732, 10, -3 },
{ 89702, 10, -4 },
{ 65433, 10, -4 },
{ 61448, 10, -4 },
{ 75422, 10, -4 },
{ 79407, 10, -4 },
{ 57998, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 84669, 10, -4 },
{ 68817, 10, -4 },
{ 100622, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 149949, 10, -4 },
{ 2866, 10, -3 },
{ 3403, 10, -3 },
{ 122628, 10, -4 },
{ 177953, 10, -4 },
{ 42006, 10, -4 },
{ 56036, 10, -4 },
{ 27977, 10, -4 },
{ 42006, 10, -4 },
{ 36637, 10, -4 },
{ 145263, 10, -4 },
{ 150632, 10, -4 },
{ 127942, 10, -4 },
{ 122573, 10, -4 },
{ 19459, 10, -3 },
{ 199959, 10, -4 },
{ 177269, 10, -4 },
{ 1719, 10, -2 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 55981, 10, -4 },
{ 50611, 10, -4 },
{ 73301, 10, -4 },
{ 78671, 10, -4 },
{ 24686, 10, -4 }
},
y {
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -475, 10, -2 },
{ 225, 10, -2 },
{ -475, 10, -2 },
{ -175, 10, -2 },
{ -225, 10, -2 },
{ 475, 10, -2 },
{ 175, 10, -2 },
{ 225, 10, -2 },
{ 475, 10, -2 },
{ 525, 10, -2 },
{ -175, 10, -2 },
{ -475, 10, -2 },
{ -325, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ 675, 10, -2 },
{ -375, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ 375, 10, -2 },
{ 375, 10, -2 },
{ -375, 10, -2 },
{ -325, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 14181, 10, -4 },
{ -675, 10, -2 },
{ 675, 10, -2 },
{ -375, 10, -2 },
{ -675, 10, -2 },
{ -825, 10, -2 },
{ -825, 10, -2 },
{ 825, 10, -2 },
{ 825, 10, -2 },
{ -825, 10, -2 },
{ -825, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ 375, 10, -2 },
{ -475, 10, -2 },
{ 475, 10, -2 },
{ -225, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ -525, 10, -2 },
{ 325, 10, -2 },
{ 525, 10, -2 },
{ 225, 10, -2 },
{ 325, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ -375, 10, -2 },
{ -475, 10, -2 },
{ 375, 10, -2 },
{ 7613, 10, -4 },
{ -325, 10, -2 },
{ -625, 10, -2 },
{ 625, 10, -2 },
{ 375, 10, -2 },
{ -525, 10, -2 },
{ 325, 10, -2 },
{ -225, 10, -2 },
{ 375, 10, -2 },
{ 5551, 10, -4 },
{ 21551, 10, -4 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ 475, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ -225, 10, -2 },
{ 17, 10, -3 },
{ 475, 10, -2 },
{ -625, 10, -2 },
{ -3955, 10, -4 },
{ -225, 10, -2 },
{ -9335, 10, -4 },
{ -11398, 10, -4 },
{ 525, 10, -2 },
{ 325, 10, -2 },
{ -175, 10, -2 },
{ -775, 10, -2 },
{ 775, 10, -2 },
{ 475, 10, -2 },
{ 625, 10, -2 },
{ 525, 10, -2 },
{ 675, 10, -2 },
{ -775, 10, -2 },
{ 625, 10, -2 },
{ -25, 10, -2 },
{ -294, 10, -2 },
{ -313, 10, -2 },
{ 406, 10, -2 },
{ -46423, 10, -4 },
{ -53326, 10, -4 },
{ 53326, 10, -4 },
{ 46423, 10, -4 },
{ -16674, 10, -4 },
{ -23577, 10, -4 },
{ -406, 10, -2 },
{ 294, 10, -2 },
{ -53577, 10, -4 },
{ -46674, 10, -4 },
{ 294, 10, -2 },
{ -294, 10, -2 },
{ 46674, 10, -4 },
{ 53577, 10, -4 },
{ 16674, 10, -4 },
{ 23577, 10, -4 },
{ -294, 10, -2 },
{ -313, 10, -2 },
{ -1275, 10, -3 },
{ -1275, 10, -3 },
{ 387, 10, -2 },
{ -46423, 10, -4 },
{ -53326, 10, -4 },
{ 406, 10, -2 },
{ 406, 10, -2 },
{ 406, 10, -2 },
{ -406, 10, -2 },
{ -61423, 10, -4 },
{ -68326, 10, -4 },
{ 68326, 10, -4 },
{ 61423, 10, -4 },
{ -53577, 10, -4 },
{ -46674, 10, -4 },
{ -16674, 10, -4 },
{ -23577, 10, -4 },
{ 27618, 10, -4 },
{ -294, 10, -2 },
{ 294, 10, -2 },
{ 23577, 10, -4 },
{ 16674, 10, -4 },
{ 406, 10, -2 },
{ 294, 10, -2 },
{ 1485, 10, -3 },
{ 53326, 10, -4 },
{ 46423, 10, -4 },
{ -387, 10, -2 },
{ 1448, 10, -4 },
{ 46423, 10, -4 },
{ 53326, 10, -4 },
{ -68326, 10, -4 },
{ -61423, 10, -4 },
{ -5233, 10, -4 },
{ -23577, 10, -4 },
{ -16674, 10, -4 },
{ -1395, 10, -3 },
{ -17291, 10, -4 },
{ -113, 10, -2 },
{ -16423, 10, -4 },
{ -23326, 10, -4 },
{ 113, 10, -2 },
{ -437, 10, -2 },
{ -344, 10, -2 },
{ 587, 10, -2 },
{ -206, 10, -2 },
{ 413, 10, -2 },
{ 656, 10, -2 },
{ 494, 10, -2 },
{ 737, 10, -2 },
{ 344, 10, -2 },
{ -887, 10, -2 },
{ -794, 10, -2 },
{ -887, 10, -2 },
{ -794, 10, -2 },
{ 887, 10, -2 },
{ 794, 10, -2 },
{ 887, 10, -2 },
{ 794, 10, -2 },
{ 2869, 10, -4 },
{ 6, 10, -2 },
{ -7869, 10, -4 },
{ -887, 10, -2 },
{ -794, 10, -2 },
{ -887, 10, -2 },
{ -794, 10, -2 },
{ 737, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
28,
28,
39,
40,
41,
48,
52,
53,
55,
55,
56,
59,
60,
60,
69,
72,
74,
77,
80,
82,
84,
84,
89,
90,
91,
92
},
aid2 {
69,
70,
19,
21,
20,
23,
24,
25,
60,
70,
22,
26,
69,
77,
80,
27,
31,
82,
83,
83,
89,
90,
91,
92,
94,
94
}
}
}
}
}
},
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 "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 263, 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 22
},
{
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 23
},
{
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 44
},
{
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 '00000371F07FFE004000000000000000000000000001600000003060
0000000000005801F400001E04100800000C2CE5DE06BFCEF2C99208A80335F77C008280213122
3008D9A1BE6C980A76F6E291B394700866F611D8D807BCDFE28EA0000000000200004000000000
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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyls
ulfanyl-butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino
]-5-guanidino-pentanoyl]amino]-5-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-
carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-oxo-ethyl]am
ino]-1-(hydroxymethyl)-2-oxo-ethyl]amino]-1-(hydroxymethyl)-2-oxo-ethyl]carbam
oyl]-4-guanidino-butyl]amino]-5-oxo-pentanoic acid"
},
{
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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methyl
thio)-1-oxobutyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-3-hydro
xy-1-oxopropyl]amino]-5-(diaminomethylideneamino)-1-oxopentyl]amino]-5-[[(2S)-
1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-
3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-
hydroxy-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]a
mino]-5-oxopentanoic acid"
},
{
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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-5-(diaminomethyliden
eamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)p
entanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S
)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indol
-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-o
xopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxo
pentanoic acid"
},
{
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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methyls
ulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-hydroxypr
opanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1
-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-3-(1H-indo
l-3-yl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-
oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-ox
opentanoic acid"
},
{
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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-azanyl-4-methyl
sulfanyl-butanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-3-oxi
danyl-propanoyl]amino]-5-[bis(azanyl)methylideneamino]pentanoyl]amino]-5-[[(2S
)-5-[bis(azanyl)methylideneamino]-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-(4-hyd
roxyphenyl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-3-(1H-indol-3-yl)-1-
oxidanylidene-propan-2-yl]amino]-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]
-3-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-1-oxidanylidene-pentan-2-yl]ami
no]-5-oxidanylidene-pentanoic acid"
},
{
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 "(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-(methyl
thio)butanoyl]amino]-5-guanidino-pentanoyl]amino]-3-hydroxy-propanoyl]amino]-5
-guanidino-pentanoyl]amino]-5-[[(1S)-1-[[(1S)-2-[[(1S)-2-[[(1S)-2-[[(1S)-1-car
boxy-2-(4-hydroxyphenyl)ethyl]amino]-1-(1H-indol-3-ylmethyl)-2-keto-ethyl]amin
o]-2-keto-1-methylol-ethyl]amino]-2-keto-1-methylol-ethyl]carbamoyl]-4-guanidi
no-butyl]amino]-5-keto-valeric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C57H88N20O17S/c1-95-22-18-33(58)45(84)69-35(9-4-1
9-65-55(59)60)47(86)75-41(26-78)51(90)71-36(10-5-20-66-56(61)62)46(85)72-38(16
-17-44(82)83)49(88)70-37(11-6-21-67-57(63)64)48(87)76-43(28-80)53(92)77-42(27-
79)52(91)73-39(24-30-25-68-34-8-3-2-7-32(30)34)50(89)74-40(54(93)94)23-29-12-1
4-31(81)15-13-29/h2-3,7-8,12-15,25,33,35-43,68,78-81H,4-6,9-11,16-24,26-28,58H
2,1H3,(H,69,84)(H,70,88)(H,71,90)(H,72,85)(H,73,91)(H,74,89)(H,75,86)(H,76,87)
(H,77,92)(H,82,83)(H,93,94)(H4,59,60,65)(H4,61,62,66)(H4,63,64,67)/t33-,35-,36
-,37-,38-,39-,40-,41-,42-,43-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YAOSGHMKGQIZME-MJNVZNKNSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -98, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1356.63570259"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C57H88N20O17S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1357.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CSCCC(C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CCCN=C(N)N)C(=
O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)NC(CO)C(=O)NC(CO)C(=O)NC(CC1=CNC2=CC=CC=
C21)C(=O)NC(CC3=CC=C(C=C3)O)C(=O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CSCC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO)C(=O)N[
C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CO
)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=C(C=C3)O)
C(=O)O)N"
},
{
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 { 678, 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 "1356.63570259"
}
},
count {
heavy-atom 95,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}