PC-Compounds ::= {
{
id {
id cid 70687275
},
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
},
element {
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
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,
29,
30,
30,
30,
33,
33,
34,
34,
34,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
42,
42,
42,
43,
43,
44,
45,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
51,
51,
52,
52,
52,
54,
54,
55,
55,
56,
56,
57,
57,
58,
60,
60,
61,
61,
62,
62,
63,
64,
65,
65,
65,
66,
66,
66,
67,
67,
68,
68,
69,
69,
70,
70,
72,
72,
73,
73,
74,
76,
76,
77,
77,
78,
78,
79,
79,
80
},
aid2 {
2,
47,
55,
31,
32,
35,
41,
46,
53,
59,
71,
145,
75,
148,
75,
24,
32,
89,
28,
31,
92,
25,
41,
93,
35,
38,
104,
44,
45,
110,
39,
53,
113,
46,
48,
117,
43,
124,
125,
59,
65,
131,
49,
132,
133,
63,
64,
134,
26,
31,
81,
27,
32,
82,
29,
83,
84,
36,
37,
85,
30,
35,
86,
34,
87,
88,
33,
90,
91,
40,
44,
43,
94,
95,
96,
97,
98,
99,
100,
101,
42,
46,
102,
41,
47,
103,
45,
50,
51,
105,
106,
107,
108,
109,
54,
111,
112,
55,
59,
114,
52,
53,
115,
57,
116,
61,
62,
56,
118,
119,
58,
120,
121,
122,
60,
64,
58,
123,
126,
63,
67,
68,
127,
69,
128,
70,
129,
66,
75,
130,
73,
135,
136,
72,
137,
71,
138,
71,
139,
74,
140,
74,
141,
76,
77,
142,
78,
143,
79,
144,
80,
146,
80,
147,
149
},
order {
single,
single,
single,
double,
double,
double,
double,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 24,
above 13,
top 26,
bottom 31,
below 81,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 15,
top 27,
bottom 32,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 14,
top 35,
bottom 30,
below 86,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 38,
above 16,
top 42,
bottom 46,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 18,
top 47,
bottom 41,
below 103,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 19,
top 55,
bottom 59,
below 114,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 49,
above 22,
top 52,
bottom 53,
below 115,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 65,
above 21,
top 75,
bottom 66,
below 130,
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
},
conformers {
{
x {
{ 11793, 10, -3 },
{ 10927, 10, -3 },
{ 65968, 10, -4 },
{ 10061, 10, -3 },
{ 57308, 10, -4 },
{ 135251, 10, -4 },
{ 83289, 10, -4 },
{ 143911, 10, -4 },
{ 91949, 10, -4 },
{ 65968, 10, -4 },
{ 10061, 10, -3 },
{ 91949, 10, -4 },
{ 91949, 10, -4 },
{ 74629, 10, -4 },
{ 11793, 10, -3 },
{ 74629, 10, -4 },
{ 37899, 10, -4 },
{ 135251, 10, -4 },
{ 91949, 10, -4 },
{ 65968, 10, -4 },
{ 10927, 10, -3 },
{ 152571, 10, -4 },
{ 18064, 10, -3 },
{ 83289, 10, -4 },
{ 10927, 10, -3 },
{ 83289, 10, -4 },
{ 10927, 10, -3 },
{ 65968, 10, -4 },
{ 74629, 10, -4 },
{ 57308, 10, -4 },
{ 74629, 10, -4 },
{ 10061, 10, -3 },
{ 48648, 10, -4 },
{ 74629, 10, -4 },
{ 65968, 10, -4 },
{ 10061, 10, -3 },
{ 10927, 10, -3 },
{ 74629, 10, -4 },
{ 12659, 10, -3 },
{ 3957, 10, -3 },
{ 12659, 10, -3 },
{ 65968, 10, -4 },
{ 65968, 10, -4 },
{ 47617, 10, -4 },
{ 32892, 10, -4 },
{ 83289, 10, -4 },
{ 11793, 10, -3 },
{ 10061, 10, -3 },
{ 152571, 10, -4 },
{ 36464, 10, -4 },
{ 65968, 10, -4 },
{ 161231, 10, -4 },
{ 143911, 10, -4 },
{ 23107, 10, -4 },
{ 10927, 10, -3 },
{ 169892, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 10061, 10, -3 },
{ 178969, 10, -4 },
{ 57308, 10, -4 },
{ 74629, 10, -4 },
{ 185648, 10, -4 },
{ 170922, 10, -4 },
{ 10927, 10, -3 },
{ 11793, 10, -3 },
{ 182076, 10, -4 },
{ 57308, 10, -4 },
{ 74629, 10, -4 },
{ 195433, 10, -4 },
{ 65968, 10, -4 },
{ 191861, 10, -4 },
{ 11793, 10, -3 },
{ 19854, 10, -3 },
{ 10061, 10, -3 },
{ 12659, 10, -3 },
{ 10927, 10, -3 },
{ 12659, 10, -3 },
{ 10927, 10, -3 },
{ 11793, 10, -3 },
{ 88658, 10, -4 },
{ 114639, 10, -4 },
{ 8541, 10, -3 },
{ 89395, 10, -4 },
{ 11547, 10, -3 },
{ 65968, 10, -4 },
{ 72508, 10, -4 },
{ 68523, 10, -4 },
{ 91949, 10, -4 },
{ 53323, 10, -4 },
{ 61293, 10, -4 },
{ 79998, 10, -4 },
{ 11793, 10, -3 },
{ 76749, 10, -4 },
{ 80734, 10, -4 },
{ 103709, 10, -4 },
{ 9524, 10, -3 },
{ 9751, 10, -3 },
{ 11547, 10, -3 },
{ 10927, 10, -3 },
{ 10307, 10, -3 },
{ 69259, 10, -4 },
{ 13196, 10, -3 },
{ 79998, 10, -4 },
{ 59863, 10, -4 },
{ 63848, 10, -4 },
{ 63848, 10, -4 },
{ 59863, 10, -4 },
{ 52232, 10, -4 },
{ 35397, 10, -4 },
{ 111824, 10, -4 },
{ 115809, 10, -4 },
{ 135251, 10, -4 },
{ 9524, 10, -3 },
{ 147202, 10, -4 },
{ 40604, 10, -4 },
{ 91949, 10, -4 },
{ 157246, 10, -4 },
{ 165217, 10, -4 },
{ 18966, 10, -4 },
{ 115376, 10, -4 },
{ 11139, 10, -3 },
{ 24752, 10, -4 },
{ 60599, 10, -4 },
{ 71338, 10, -4 },
{ 13933, 10, -4 },
{ 51939, 10, -4 },
{ 79998, 10, -4 },
{ 166307, 10, -4 },
{ 114639, 10, -4 },
{ 114639, 10, -4 },
{ 15794, 10, -3 },
{ 147202, 10, -4 },
{ 183142, 10, -4 },
{ 120051, 10, -4 },
{ 124036, 10, -4 },
{ 177935, 10, -4 },
{ 51939, 10, -4 },
{ 79998, 10, -4 },
{ 199574, 10, -4 },
{ 193787, 10, -4 },
{ 204606, 10, -4 },
{ 13196, 10, -3 },
{ 1039, 10, -2 },
{ 60599, 10, -4 },
{ 13196, 10, -3 },
{ 1039, 10, -2 },
{ 9524, 10, -3 },
{ 11793, 10, -3 }
},
y {
{ -345, 10, -3 },
{ 155, 10, -3 },
{ -3345, 10, -3 },
{ -4345, 10, -3 },
{ 155, 10, -3 },
{ -3345, 10, -3 },
{ 2655, 10, -3 },
{ -2845, 10, -3 },
{ 3155, 10, -3 },
{ 5655, 10, -3 },
{ 5655, 10, -3 },
{ 4155, 10, -3 },
{ -2845, 10, -3 },
{ -1845, 10, -3 },
{ -3345, 10, -3 },
{ 155, 10, -3 },
{ -1471, 10, -4 },
{ -1345, 10, -3 },
{ 1155, 10, -3 },
{ -7345, 10, -3 },
{ 3155, 10, -3 },
{ -345, 10, -3 },
{ -1471, 10, -4 },
{ -3345, 10, -3 },
{ -2845, 10, -3 },
{ -4345, 10, -3 },
{ -1845, 10, -3 },
{ -1345, 10, -3 },
{ -4845, 10, -3 },
{ -1845, 10, -3 },
{ -2845, 10, -3 },
{ -3345, 10, -3 },
{ -1345, 10, -3 },
{ -5845, 10, -3 },
{ -345, 10, -3 },
{ -1345, 10, -3 },
{ -845, 10, -3 },
{ 1155, 10, -3 },
{ -1845, 10, -3 },
{ -17501, 10, -4 },
{ -2845, 10, -3 },
{ 1655, 10, -3 },
{ -6345, 10, -3 },
{ -3563, 10, -4 },
{ -10058, 10, -4 },
{ 1655, 10, -3 },
{ -1345, 10, -3 },
{ 1655, 10, -3 },
{ -1345, 10, -3 },
{ -27006, 10, -4 },
{ 2655, 10, -3 },
{ -1845, 10, -3 },
{ -1845, 10, -3 },
{ -1212, 10, -3 },
{ 1155, 10, -3 },
{ -1345, 10, -3 },
{ -29068, 10, -4 },
{ -21626, 10, -4 },
{ 2655, 10, -3 },
{ -17501, 10, -4 },
{ 3155, 10, -3 },
{ 3155, 10, -3 },
{ -10058, 10, -4 },
{ -3563, 10, -4 },
{ 4155, 10, -3 },
{ 4655, 10, -3 },
{ -27006, 10, -4 },
{ 4155, 10, -3 },
{ 4155, 10, -3 },
{ -1212, 10, -3 },
{ 4655, 10, -3 },
{ -29068, 10, -4 },
{ 5655, 10, -3 },
{ -21626, 10, -4 },
{ 4655, 10, -3 },
{ 6155, 10, -3 },
{ 6155, 10, -3 },
{ 7155, 10, -3 },
{ 7155, 10, -3 },
{ 7655, 10, -3 },
{ -3655, 10, -3 },
{ -2535, 10, -3 },
{ -49276, 10, -4 },
{ -42373, 10, -4 },
{ -1845, 10, -3 },
{ -1965, 10, -3 },
{ -42624, 10, -4 },
{ -49527, 10, -4 },
{ -2225, 10, -3 },
{ -232, 10, -2 },
{ -232, 10, -2 },
{ -1535, 10, -3 },
{ -3965, 10, -3 },
{ -64276, 10, -4 },
{ -57373, 10, -4 },
{ -8081, 10, -4 },
{ -1035, 10, -3 },
{ -18819, 10, -4 },
{ -845, 10, -3 },
{ -225, 10, -3 },
{ -845, 10, -3 },
{ 845, 10, -3 },
{ -2155, 10, -3 },
{ -155, 10, -3 },
{ 17627, 10, -4 },
{ 10724, 10, -4 },
{ -57624, 10, -4 },
{ -64527, 10, -4 },
{ 578, 10, -4 },
{ 4202, 10, -4 },
{ -12373, 10, -4 },
{ -19276, 10, -4 },
{ -725, 10, -3 },
{ 1965, 10, -3 },
{ -1035, 10, -3 },
{ -31621, 10, -4 },
{ 535, 10, -3 },
{ -232, 10, -2 },
{ -232, 10, -2 },
{ -7506, 10, -4 },
{ 10473, 10, -4 },
{ 17376, 10, -4 },
{ -34962, 10, -4 },
{ -7655, 10, -3 },
{ -7655, 10, -3 },
{ -22904, 10, -4 },
{ 2845, 10, -3 },
{ 2845, 10, -3 },
{ 578, 10, -4 },
{ 3845, 10, -3 },
{ 2845, 10, -3 },
{ -35, 10, -3 },
{ -35, 10, -3 },
{ 4202, 10, -4 },
{ 40724, 10, -4 },
{ 47627, 10, -4 },
{ -31621, 10, -4 },
{ 4465, 10, -3 },
{ 4465, 10, -3 },
{ -7506, 10, -4 },
{ -34962, 10, -4 },
{ -22904, 10, -4 },
{ 5845, 10, -3 },
{ 5845, 10, -3 },
{ 5965, 10, -3 },
{ 7465, 10, -3 },
{ 7465, 10, -3 },
{ 5965, 10, -3 },
{ 8275, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
23,
23,
24,
25,
28,
33,
33,
38,
39,
40,
40,
45,
48,
49,
50,
51,
51,
54,
56,
56,
57,
60,
60,
61,
62,
63,
65,
67,
68,
69,
70,
72,
73,
73,
76,
77,
78,
79
},
aid2 {
44,
45,
63,
64,
26,
27,
30,
40,
44,
42,
18,
45,
50,
54,
59,
22,
57,
61,
62,
58,
60,
64,
58,
63,
67,
68,
69,
70,
21,
72,
71,
71,
74,
74,
76,
77,
78,
79,
80,
80
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 208, 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 14
},
{
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 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 "2021.05.07"
},
value binary '00000371F07FFC00600000000000000000000000000162C000003060
C180000000005801FE00001E04100800000D2CC5DE04BECEF2C99200A80335F75C008280203122
2008D9A1BE6C980A66F2C291B394700864D611D8D80798C9E08EA0000000000200004000000000
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 "(2R)-2-[[(4R,7S,10R,13S,16S,19R)-13-(4-aminobutyl)-19-[[(2
S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-(1
H-indol-3-ylmethyl)-16-isopropyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17
-pentazacycloicosane-4-carbonyl]amino]-3-phenyl-propanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(2R)-2-[[[(4R,7S,10R,13S,16S,19R)-13-(4-aminobutyl)-19-[[(
2S)-2-amino-3-(1H-indol-3-yl)-1-oxopropyl]amino]-7-[(4-hydroxyphenyl)methyl]-1
0-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-propan-2-yl-1,2-dithia-5,8,11
,14,17-pentazacycloeicos-4-yl]-oxomethyl]amino]-3-phenylpropanoic 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 "(2R)-2-[[(4R,7S,10R,13S
,16S,19R)-13-(4-aminobutyl)-19-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-(1H-indol-
3-ylmethyl)-6,9,12,15,18-pentaoxo-16-propan-2-yl-1,2-dithia-5,8,11,14,17-penta
zacycloicosane-4-carbonyl]amino]-3-phenylpropanoic 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 "(2R)-2-[[(4R,7S,10R,13S,16S,19R)-13-(4-aminobutyl)-19-[[(2
S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-(1
H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-16-propan-2-yl-1,2-dithia-5,8,11,14,
17-pentazacycloicosane-4-carbonyl]amino]-3-phenylpropanoic 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 "(2R)-2-[[(4R,7S,10R,13S,16S,19R)-13-(4-azanylbutyl)-19-[[(
2S)-2-azanyl-3-(1H-indol-3-yl)propanoyl]amino]-7-[(4-hydroxyphenyl)methyl]-10-
(1H-indol-3-ylmethyl)-6,9,12,15,18-pentakis(oxidanylidene)-16-propan-2-yl-1,2-
dithia-5,8,11,14,17-pentazacycloicos-4-yl]carbonylamino]-3-phenyl-propanoic
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 "(2R)-2-[[(4R,7S,10R,13S,16S,19R)-13-(4-aminobutyl)-19-[[(2
S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-7-(4-hydroxybenzyl)-10-(1H-indol-
3-ylmethyl)-16-isopropyl-6,9,12,15,18-pentaketo-1,2-dithia-5,8,11,14,17-pentaz
acycloeicosane-4-carbonyl]amino]-3-phenyl-propionic 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/C57H69N11O10S2/c1-32(2)49-56(76)62-43(18-10-11-23
-58)51(71)64-45(27-36-29-61-42-17-9-7-15-39(36)42)53(73)63-44(24-34-19-21-37(6
9)22-20-34)52(72)67-47(54(74)65-46(57(77)78)25-33-12-4-3-5-13-33)30-79-80-31-4
8(55(75)68-49)66-50(70)40(59)26-35-28-60-41-16-8-6-14-38(35)41/h3-9,12-17,19-2
2,28-29,32,40,43-49,60-61,69H,10-11,18,23-27,30-31,58-59H2,1-2H3,(H,62,76)(H,6
3,73)(H,64,71)(H,65,74)(H,66,70)(H,67,72)(H,68,75)(H,77,78)/t40-,43-,44-,45+,4
6+,47-,48-,49-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LTEFVESASINCIE-NLNVPAFCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 19, 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 "1131.46702979"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C57H69N11O10S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1132.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)N1)NC(=O
)C(CC2=CNC3=CC=CC=C32)N)C(=O)NC(CC4=CC=CC=C4)C(=O)O)CC5=CC=C(C=C5)O)CC6=CNC7=C
C=CC=C76)CCCCN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@
H](CSSC[C@@H](C(=O)N1)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N)C(=O)N[C@H](CC4=CC=CC=C
4)C(=O)O)CC5=CC=C(C=C5)O)CC6=CNC7=CC=CC=C76)CCCCN"
},
{
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 { 395, 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 "1131.46702979"
}
},
count {
heavy-atom 80,
atom-chiral 8,
atom-chiral-def 8,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}