PC-Compounds ::= {
{
id {
id cid 44217070
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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,
3,
4,
4,
5,
6,
7,
8,
8,
9,
10,
10,
11,
12,
13,
13,
14,
14,
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,
26,
27,
27,
28,
28,
28,
28,
29,
29,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
36,
36,
36,
37,
37,
37,
38,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
48,
48,
48,
50,
50,
51,
51,
52,
53,
54,
54,
54,
56,
56,
56,
57,
57,
57,
59,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
63,
64,
64,
65,
65,
68,
68,
69,
70,
70,
71,
71,
72,
72,
72
},
aid2 {
30,
35,
38,
44,
131,
47,
49,
55,
58,
141,
58,
65,
142,
66,
67,
73,
143,
74,
144,
74,
29,
30,
79,
27,
38,
90,
35,
40,
97,
39,
109,
110,
45,
49,
111,
42,
55,
112,
47,
59,
115,
52,
53,
122,
54,
66,
129,
63,
67,
135,
27,
31,
33,
75,
30,
76,
29,
32,
34,
77,
35,
78,
36,
80,
81,
37,
82,
83,
84,
85,
86,
87,
88,
89,
91,
92,
93,
94,
95,
96,
39,
41,
98,
44,
47,
99,
50,
100,
101,
43,
49,
102,
46,
103,
104,
105,
106,
48,
58,
107,
51,
53,
56,
57,
108,
61,
62,
52,
60,
64,
113,
55,
65,
114,
116,
117,
118,
119,
120,
121,
67,
124,
125,
68,
123,
70,
126,
71,
127,
66,
72,
128,
69,
130,
132,
133,
69,
134,
136,
73,
139,
73,
140,
74,
137,
138
},
order {
double,
double,
double,
single,
single,
double,
double,
double,
single,
single,
double,
single,
single,
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,
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,
single,
single,
double,
double,
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,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 26,
above 27,
top 33,
bottom 31,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 17,
top 26,
bottom 30,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 29,
top 34,
bottom 32,
below 77,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 16,
top 28,
bottom 35,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 19,
top 41,
bottom 38,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 18,
top 44,
bottom 47,
below 99,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 42,
above 21,
top 43,
bottom 49,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 20,
top 48,
bottom 58,
below 107,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 24,
top 65,
bottom 55,
below 114,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 63,
above 25,
top 72,
bottom 66,
below 128,
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
},
conformers {
{
x {
{ 90622, 10, -4 },
{ 117942, 10, -4 },
{ 63301, 10, -4 },
{ 145263, 10, -4 },
{ 145263, 10, -4 },
{ 67987, 10, -4 },
{ 95308, 10, -4 },
{ 32006, 10, -4 },
{ 40667, 10, -4 },
{ 95308, 10, -4 },
{ 122628, 10, -4 },
{ 149949, 10, -4 },
{ 2, 10, 0 },
{ 122628, 10, -4 },
{ 113968, 10, -4 },
{ 100622, 10, -4 },
{ 73301, 10, -4 },
{ 127942, 10, -4 },
{ 45981, 10, -4 },
{ 57987, 10, -4 },
{ 85308, 10, -4 },
{ 167269, 10, -4 },
{ 52238, 10, -4 },
{ 112628, 10, -4 },
{ 139949, 10, -4 },
{ 81962, 10, -4 },
{ 81962, 10, -4 },
{ 109282, 10, -4 },
{ 109282, 10, -4 },
{ 90622, 10, -4 },
{ 90622, 10, -4 },
{ 117942, 10, -4 },
{ 73301, 10, -4 },
{ 100622, 10, -4 },
{ 117942, 10, -4 },
{ 90622, 10, -4 },
{ 117942, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 136603, 10, -4 },
{ 54641, 10, -4 },
{ 76647, 10, -4 },
{ 76647, 10, -4 },
{ 136603, 10, -4 },
{ 49327, 10, -4 },
{ 67987, 10, -4 },
{ 145263, 10, -4 },
{ 49327, 10, -4 },
{ 67987, 10, -4 },
{ 45981, 10, -4 },
{ 66957, 10, -4 },
{ 57172, 10, -4 },
{ 58909, 10, -4 },
{ 103968, 10, -4 },
{ 95308, 10, -4 },
{ 40667, 10, -4 },
{ 57987, 10, -4 },
{ 40667, 10, -4 },
{ 158609, 10, -4 },
{ 73635, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 131288, 10, -4 },
{ 54065, 10, -4 },
{ 103968, 10, -4 },
{ 122628, 10, -4 },
{ 149949, 10, -4 },
{ 70528, 10, -4 },
{ 60743, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 131288, 10, -4 },
{ 2866, 10, -3 },
{ 122628, 10, -4 },
{ 81962, 10, -4 },
{ 76592, 10, -4 },
{ 109282, 10, -4 },
{ 103913, 10, -4 },
{ 105991, 10, -4 },
{ 92742, 10, -4 },
{ 96728, 10, -4 },
{ 124048, 10, -4 },
{ 120063, 10, -4 },
{ 76401, 10, -4 },
{ 67932, 10, -4 },
{ 70201, 10, -4 },
{ 97522, 10, -4 },
{ 95252, 10, -4 },
{ 103722, 10, -4 },
{ 78671, 10, -4 },
{ 96822, 10, -4 },
{ 90622, 10, -4 },
{ 84422, 10, -4 },
{ 111742, 10, -4 },
{ 117942, 10, -4 },
{ 124142, 10, -4 },
{ 133312, 10, -4 },
{ 49272, 10, -4 },
{ 131233, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 82017, 10, -4 },
{ 78768, 10, -4 },
{ 82753, 10, -4 },
{ 134482, 10, -4 },
{ 130497, 10, -4 },
{ 49327, 10, -4 },
{ 54696, 10, -4 },
{ 45981, 10, -4 },
{ 5135, 10, -3 },
{ 63357, 10, -4 },
{ 90677, 10, -4 },
{ 57631, 10, -4 },
{ 103968, 10, -4 },
{ 172639, 10, -4 },
{ 43767, 10, -4 },
{ 35297, 10, -4 },
{ 37567, 10, -4 },
{ 61087, 10, -4 },
{ 63357, 10, -4 },
{ 54887, 10, -4 },
{ 46075, 10, -4 },
{ 79702, 10, -4 },
{ 162594, 10, -4 },
{ 154624, 10, -4 },
{ 5135, 10, -3 },
{ 3732, 10, -3 },
{ 136658, 10, -4 },
{ 117998, 10, -4 },
{ 47998, 10, -4 },
{ 150632, 10, -4 },
{ 110074, 10, -4 },
{ 106088, 10, -4 },
{ 74669, 10, -4 },
{ 145318, 10, -4 },
{ 58817, 10, -4 },
{ 133409, 10, -4 },
{ 137394, 10, -4 },
{ 3732, 10, -3 },
{ 23291, 10, -4 },
{ 26637, 10, -4 },
{ 95308, 10, -4 },
{ 2, 10, 0 },
{ 117259, 10, -4 }
},
y {
{ -4, 10, 0 },
{ -15, 10, -1 },
{ -15, 10, -1 },
{ -1, 10, 0 },
{ -4, 10, 0 },
{ 55, 10, -1 },
{ 3, 10, 0 },
{ 45, 10, -1 },
{ 3, 10, 0 },
{ 6, 10, 0 },
{ 55, 10, -1 },
{ 3, 10, 0 },
{ -6, 10, 0 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ -25, 10, -1 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 21681, 10, -4 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ -15, 10, -1 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ -3, 10, 0 },
{ -3, 10, 0 },
{ -1, 10, 0 },
{ -45, 10, -1 },
{ -1, 10, 0 },
{ -45, 10, -1 },
{ -25, 10, -1 },
{ -0, 10, 0 },
{ -55, 10, -1 },
{ -25, 10, -1 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ -15, 10, -1 },
{ 45, 10, -1 },
{ 25, 10, -1 },
{ -3, 10, 0 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ -45, 10, -1 },
{ 15113, 10, -4 },
{ 13051, 10, -4 },
{ 29051, 10, -4 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ 6, 10, 0 },
{ 6, 10, 0 },
{ 4, 10, 0 },
{ 45, 10, -1 },
{ 767, 10, -3 },
{ -55, 10, -1 },
{ -4, 10, 0 },
{ 4, 10, 0 },
{ 3545, 10, -4 },
{ 55, 10, -1 },
{ 45, 10, -1 },
{ 4, 10, 0 },
{ -1835, 10, -4 },
{ -3898, 10, -4 },
{ -6, 10, 0 },
{ -45, 10, -1 },
{ 3, 10, 0 },
{ -55, 10, -1 },
{ 25, 10, -1 },
{ -88, 10, -2 },
{ -219, 10, -2 },
{ -462, 10, -2 },
{ -331, 10, -2 },
{ -219, 10, -2 },
{ -15826, 10, -4 },
{ -8923, 10, -4 },
{ -46077, 10, -4 },
{ -39174, 10, -4 },
{ -4631, 10, -4 },
{ -69, 10, -2 },
{ -15369, 10, -4 },
{ -39631, 10, -4 },
{ -481, 10, -2 },
{ -50369, 10, -4 },
{ -331, 10, -2 },
{ -0, 10, 0 },
{ 62, 10, -2 },
{ -0, 10, 0 },
{ -55, 10, -1 },
{ -612, 10, -2 },
{ -55, 10, -1 },
{ -331, 10, -2 },
{ -331, 10, -2 },
{ -219, 10, -2 },
{ -45826, 10, -4 },
{ -38923, 10, -4 },
{ 369, 10, -2 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ -9174, 10, -4 },
{ -16077, 10, -4 },
{ 388, 10, -2 },
{ 519, 10, -2 },
{ -188, 10, -2 },
{ -281, 10, -2 },
{ 369, 10, -2 },
{ 481, 10, -2 },
{ 35118, 10, -4 },
{ 388, 10, -2 },
{ 369, 10, -2 },
{ 65369, 10, -4 },
{ 631, 10, -2 },
{ 54631, 10, -4 },
{ 54631, 10, -4 },
{ 631, 10, -2 },
{ 65369, 10, -4 },
{ 2235, 10, -3 },
{ 8948, 10, -4 },
{ 4975, 10, -3 },
{ 4975, 10, -3 },
{ -581, 10, -2 },
{ -338, 10, -2 },
{ 369, 10, -2 },
{ 369, 10, -2 },
{ 2267, 10, -4 },
{ -131, 10, -2 },
{ 53923, 10, -4 },
{ 60826, 10, -4 },
{ -645, 10, -3 },
{ 481, 10, -2 },
{ -9791, 10, -4 },
{ 24174, 10, -4 },
{ 31077, 10, -4 },
{ -662, 10, -2 },
{ -419, 10, -2 },
{ 419, 10, -2 },
{ 662, 10, -2 },
{ -662, 10, -2 },
{ 119, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
23,
26,
27,
28,
29,
39,
40,
42,
45,
46,
46,
50,
50,
51,
51,
52,
54,
60,
61,
62,
63,
64,
68,
70,
71
},
aid2 {
52,
53,
33,
17,
34,
16,
19,
18,
21,
20,
51,
53,
61,
62,
52,
60,
64,
24,
68,
70,
71,
25,
69,
69,
73,
73
}
}
}
}
}
},
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 { 194, 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 16
},
{
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 15
},
{
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 30
},
{
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 '00000371F07FFC000000000000000000000000000001600000003060
0000000000005801F400001E00100800000D2CE19E063ECEF2C99200A80335F75C008280203122
2008D9A1BE6C980A76FEC291B394700866F611D8D807BFC9E08EA0000000000200004000000000
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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2
-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-penta
noyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-
3-carboxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propano
yl]amino]-3-methyl-butanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2
-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-methyl-1-
oxopentyl]amino]-3-methyl-1-oxopentyl]amino]-3-hydroxy-1-oxopropyl]amino]-1-ox
oethyl]amino]-3-carboxy-1-oxopropyl]amino]-3-hydroxy-1-oxopropyl]amino]-3-(1H-
indol-3-yl)-1-oxopropyl]amino]-3-methylbutanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S
)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[
(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amin
o]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-carboxypr
opanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]ami
no]-3-methylbutanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2
-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentan
oyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-c
arboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]am
ino]-3-methylbutanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[2-[[(2S)-2-[[(2S,3S)-2-
[[(2S,3S)-2-[[(2S)-2-azanyl-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-penta
noyl]amino]-3-methyl-pentanoyl]amino]-3-oxidanyl-propanoyl]amino]ethanoylamino
]-4-oxidanyl-4-oxidanylidene-butanoyl]amino]-3-oxidanyl-propanoyl]amino]-3-(1H
-indol-3-yl)propanoyl]amino]-3-methyl-butanoic 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 "(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2
-[[(2S,3S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-penta
noyl]amino]-3-methyl-pentanoyl]amino]-3-hydroxy-propanoyl]amino]acetyl]amino]-
3-carboxy-propanoyl]amino]-3-hydroxy-propanoyl]amino]-3-(1H-indol-3-yl)propano
yl]amino]-3-methyl-butyric 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/C49H70N10O15/c1-7-25(5)40(59-48(72)41(26(6)8-2)58
-42(66)31(50)17-27-13-15-29(62)16-14-27)47(71)56-35(22-60)43(67)52-21-37(63)53
-34(19-38(64)65)44(68)55-36(23-61)46(70)54-33(45(69)57-39(24(3)4)49(73)74)18-2
8-20-51-32-12-10-9-11-30(28)32/h9-16,20,24-26,31,33-36,39-41,51,60-62H,7-8,17-
19,21-23,50H2,1-6H3,(H,52,67)(H,53,63)(H,54,70)(H,55,68)(H,56,71)(H,57,69)(H,5
8,66)(H,59,72)(H,64,65)(H,73,74)/t25-,26-,31-,33-,34-,35-,36-,39-,40-,41-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XVBPNDVKJKEFTQ-CCOYXTCBSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -27, 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 "1038.50221156"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C49H70N10O15"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1039.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C(C(=O)NC(C(C)CC)C(=O)NC(CO)C(=O)NCC(=O)NC(CC(=O)O)C
(=O)NC(CO)C(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(C(C)C)C(=O)O)NC(=O)C(CC3=CC=C(C=C
3)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 "CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CO)
C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(
=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)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 { 41, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1038.50221156"
}
},
count {
heavy-atom 74,
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
}
}
}