PC-Compounds ::= {
{
id {
id cid 68649
},
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
},
element {
s,
s,
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,
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,
11,
12,
13,
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,
24,
24,
24,
25,
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,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
39,
40,
42,
42,
42,
43,
43,
44,
44,
44,
44,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
50,
50,
52,
52,
52,
53,
53,
53,
54,
54,
54,
56,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
64,
64,
68,
68,
69,
69,
70,
70,
71,
71
},
aid2 {
2,
38,
60,
34,
35,
40,
41,
49,
51,
55,
62,
63,
65,
66,
72,
139,
30,
33,
35,
34,
37,
81,
36,
40,
85,
43,
51,
96,
45,
55,
101,
41,
58,
103,
46,
49,
102,
54,
63,
122,
50,
67,
61,
123,
124,
62,
125,
126,
65,
129,
130,
66,
133,
134,
67,
135,
136,
67,
137,
138,
31,
34,
73,
32,
74,
75,
33,
76,
77,
78,
79,
36,
38,
80,
39,
41,
82,
83,
84,
42,
86,
87,
43,
50,
88,
89,
48,
90,
45,
47,
52,
91,
49,
92,
51,
53,
93,
56,
94,
95,
62,
97,
98,
99,
100,
104,
105,
106,
57,
107,
108,
55,
59,
109,
110,
111,
112,
65,
113,
114,
66,
117,
118,
64,
115,
116,
61,
119,
120,
63,
121,
68,
69,
70,
127,
71,
128,
72,
131,
72,
132
},
order {
single,
single,
single,
double,
double,
double,
double,
double,
double,
double,
double,
double,
double,
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,
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,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 30,
above 15,
top 31,
bottom 34,
below 73,
parity any,
type tetrahedral
},
tetrahedral {
center 36,
above 17,
top 38,
bottom 35,
below 80,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 16,
top 39,
bottom 41,
below 82,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 18,
top 48,
bottom 40,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 45,
top 52,
bottom 47,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 45,
above 19,
top 44,
bottom 49,
below 92,
parity any,
type tetrahedral
},
tetrahedral {
center 46,
above 21,
top 53,
bottom 51,
below 93,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 22,
top 59,
bottom 55,
below 109,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 61,
above 24,
top 60,
bottom 63,
below 121,
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
},
conformers {
{
x {
{ 92966, 10, -4 },
{ 101627, 10, -4 },
{ 47306, 10, -4 },
{ 58326, 10, -4 },
{ 58326, 10, -4 },
{ 27091, 10, -4 },
{ 101627, 10, -4 },
{ 66986, 10, -4 },
{ 136268, 10, -4 },
{ 49665, 10, -4 },
{ 127608, 10, -4 },
{ 84306, 10, -4 },
{ 42839, 10, -4 },
{ 170909, 10, -4 },
{ 66986, 10, -4 },
{ 41954, 10, -4 },
{ 75646, 10, -4 },
{ 75646, 10, -4 },
{ 118947, 10, -4 },
{ 3868, 10, -3 },
{ 92966, 10, -4 },
{ 118947, 10, -4 },
{ 67212, 10, -4 },
{ 101627, 10, -4 },
{ 41005, 10, -4 },
{ 66986, 10, -4 },
{ 25896, 10, -4 },
{ 78802, 10, -4 },
{ 84154, 10, -4 },
{ 58896, 10, -4 },
{ 61986, 10, -4 },
{ 71986, 10, -4 },
{ 75076, 10, -4 },
{ 49385, 10, -4 },
{ 66986, 10, -4 },
{ 75646, 10, -4 },
{ 44033, 10, -4 },
{ 84306, 10, -4 },
{ 53543, 10, -4 },
{ 66986, 10, -4 },
{ 36601, 10, -4 },
{ 55622, 10, -4 },
{ 66986, 10, -4 },
{ 106867, 10, -4 },
{ 110287, 10, -4 },
{ 84306, 10, -4 },
{ 97019, 10, -4 },
{ 58326, 10, -4 },
{ 101627, 10, -4 },
{ 65133, 10, -4 },
{ 75646, 10, -4 },
{ 113295, 10, -4 },
{ 84306, 10, -4 },
{ 127608, 10, -4 },
{ 127608, 10, -4 },
{ 93598, 10, -4 },
{ 75646, 10, -4 },
{ 31249, 10, -4 },
{ 136268, 10, -4 },
{ 110287, 10, -4 },
{ 110287, 10, -4 },
{ 49665, 10, -4 },
{ 118947, 10, -4 },
{ 144928, 10, -4 },
{ 75646, 10, -4 },
{ 33328, 10, -4 },
{ 76723, 10, -4 },
{ 153588, 10, -4 },
{ 144928, 10, -4 },
{ 162249, 10, -4 },
{ 153588, 10, -4 },
{ 162249, 10, -4 },
{ 57926, 10, -4 },
{ 62634, 10, -4 },
{ 55921, 10, -4 },
{ 7805, 10, -3 },
{ 71338, 10, -4 },
{ 78176, 10, -4 },
{ 8074, 10, -3 },
{ 70277, 10, -4 },
{ 36057, 10, -4 },
{ 38136, 10, -4 },
{ 88292, 10, -4 },
{ 80321, 10, -4 },
{ 81015, 10, -4 },
{ 54406, 10, -4 },
{ 59739, 10, -4 },
{ 5476, 10, -3 },
{ 49426, 10, -4 },
{ 66986, 10, -4 },
{ 112973, 10, -4 },
{ 115036, 10, -4 },
{ 89676, 10, -4 },
{ 90913, 10, -4 },
{ 97019, 10, -4 },
{ 81015, 10, -4 },
{ 5434, 10, -3 },
{ 62311, 10, -4 },
{ 65996, 10, -4 },
{ 71329, 10, -4 },
{ 118947, 10, -4 },
{ 92966, 10, -4 },
{ 44577, 10, -4 },
{ 118044, 10, -4 },
{ 11728, 10, -3 },
{ 108545, 10, -4 },
{ 86427, 10, -4 },
{ 90412, 10, -4 },
{ 127608, 10, -4 },
{ 99425, 10, -4 },
{ 91478, 10, -4 },
{ 87772, 10, -4 },
{ 73526, 10, -4 },
{ 6954, 10, -3 },
{ 140253, 10, -4 },
{ 132282, 10, -4 },
{ 255, 10, -2 },
{ 27963, 10, -4 },
{ 116393, 10, -4 },
{ 112408, 10, -4 },
{ 110287, 10, -4 },
{ 115847, 10, -4 },
{ 96257, 10, -4 },
{ 101627, 10, -4 },
{ 35636, 10, -4 },
{ 41005, 10, -4 },
{ 153588, 10, -4 },
{ 139559, 10, -4 },
{ 66986, 10, -4 },
{ 61616, 10, -4 },
{ 167618, 10, -4 },
{ 153588, 10, -4 },
{ 27186, 10, -4 },
{ 2, 10, 0 },
{ 84698, 10, -4 },
{ 74194, 10, -4 },
{ 90051, 10, -4 },
{ 82865, 10, -4 },
{ 176278, 10, -4 }
},
y {
{ 619, 10, -4 },
{ 5619, 10, -4 },
{ 8625, 10, -4 },
{ 619, 10, -4 },
{ -9381, 10, -4 },
{ 38481, 10, -4 },
{ -54381, 10, -4 },
{ -44381, 10, -4 },
{ -44381, 10, -4 },
{ -14381, 10, -4 },
{ -9381, 10, -4 },
{ -74381, 10, -4 },
{ 70915, 10, -4 },
{ -44381, 10, -4 },
{ 15619, 10, -4 },
{ 25098, 10, -4 },
{ -9381, 10, -4 },
{ -29381, 10, -4 },
{ -44381, 10, -4 },
{ 51352, 10, -4 },
{ -39381, 10, -4 },
{ -24381, 10, -4 },
{ 60623, 10, -4 },
{ -14381, 10, -4 },
{ -29381, 10, -4 },
{ -74381, 10, -4 },
{ 74516, 10, -4 },
{ 73494, 10, -4 },
{ 57022, 10, -4 },
{ 21497, 10, -4 },
{ 31008, 10, -4 },
{ 31008, 10, -4 },
{ 21497, 10, -4 },
{ 18407, 10, -4 },
{ 5619, 10, -4 },
{ 619, 10, -4 },
{ 3488, 10, -3 },
{ 5619, 10, -4 },
{ 3797, 10, -3 },
{ -14381, 10, -4 },
{ 41571, 10, -4 },
{ 47751, 10, -4 },
{ -24381, 10, -4 },
{ -29984, 10, -4 },
{ -39381, 10, -4 },
{ -44381, 10, -4 },
{ -28248, 10, -4 },
{ -29381, 10, -4 },
{ -44381, 10, -4 },
{ 50841, 10, -4 },
{ -39381, 10, -4 },
{ -22324, 10, -4 },
{ -54381, 10, -4 },
{ -29381, 10, -4 },
{ -39381, 10, -4 },
{ -18851, 10, -4 },
{ -59381, 10, -4 },
{ 58044, 10, -4 },
{ -24381, 10, -4 },
{ 619, 10, -4 },
{ -9381, 10, -4 },
{ -24381, 10, -4 },
{ -14381, 10, -4 },
{ -29381, 10, -4 },
{ -69381, 10, -4 },
{ 67825, 10, -4 },
{ 63713, 10, -4 },
{ -24381, 10, -4 },
{ -39381, 10, -4 },
{ -29381, 10, -4 },
{ -44381, 10, -4 },
{ -39381, 10, -4 },
{ 15373, 10, -4 },
{ 37174, 10, -4 },
{ 32296, 10, -4 },
{ 32296, 10, -4 },
{ 37174, 10, -4 },
{ 16128, 10, -4 },
{ 24019, 10, -4 },
{ -2481, 10, -4 },
{ 23182, 10, -4 },
{ 32964, 10, -4 },
{ 10368, 10, -4 },
{ 10369, 10, -4 },
{ -12481, 10, -4 },
{ 3183, 10, -3 },
{ 37753, 10, -4 },
{ 53891, 10, -4 },
{ 47968, 10, -4 },
{ -30581, 10, -4 },
{ -31061, 10, -4 },
{ -35396, 10, -4 },
{ -47481, 10, -4 },
{ -29324, 10, -4 },
{ -34448, 10, -4 },
{ -26281, 10, -4 },
{ -3413, 10, -3 },
{ -3413, 10, -3 },
{ 44702, 10, -4 },
{ 50625, 10, -4 },
{ -50581, 10, -4 },
{ -33181, 10, -4 },
{ 53268, 10, -4 },
{ -26309, 10, -4 },
{ -17574, 10, -4 },
{ -18338, 10, -4 },
{ -60207, 10, -4 },
{ -53304, 10, -4 },
{ -23181, 10, -4 },
{ -1673, 10, -3 },
{ -13025, 10, -4 },
{ -20971, 10, -4 },
{ -53555, 10, -4 },
{ -60458, 10, -4 },
{ -19631, 10, -4 },
{ -19632, 10, -4 },
{ 60366, 10, -4 },
{ 52786, 10, -4 },
{ -458, 10, -4 },
{ 6445, 10, -4 },
{ -15581, 10, -4 },
{ -2975, 10, -3 },
{ -11281, 10, -4 },
{ -20581, 10, -4 },
{ -26281, 10, -4 },
{ -35581, 10, -4 },
{ -18181, 10, -4 },
{ -42481, 10, -4 },
{ -80581, 10, -4 },
{ -71281, 10, -4 },
{ -26281, 10, -4 },
{ -50581, 10, -4 },
{ 80581, 10, -4 },
{ 726, 10, -2 },
{ 7541, 10, -3 },
{ 77643, 10, -4 },
{ 58938, 10, -4 },
{ 50957, 10, -4 },
{ -41281, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wavy,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
30,
36,
37,
43,
44,
45,
46,
54,
61,
64,
64,
68,
69,
70,
71
},
aid2 {
34,
35,
16,
48,
52,
49,
53,
59,
24,
68,
69,
70,
71,
72,
72
}
}
}
}
}
},
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 { 199, 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 14
},
{
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 19
},
{
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 '00000371F07FFC006000000000000000000000000001600000003000
00000000000000010000001E04100800000D2CC5D804B30683C00200A802215234000200012020
000888818E088808663A82D13394700024D6118898079DCBA08E20000000000000004000000000
000000000000000000'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 "1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxo-ethyl)-10
-(3-amino-3-oxo-propyl)-16-[(4-hydroxyphenyl)methyl]-13-[(1S)-1-methylpropyl]-
6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-
N-[(1S)-1-[(2-amino-2-oxo-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-car
boxamide"
},
{
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 "1-[[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10
-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,1
2,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloeicos-4-yl]-oxomethyl]-N-
[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-
yl]-2-pyrrolidinecarboxamide"
},
{
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 "1-[(4R,7S,10S,16S,19R)-
19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan
-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14
,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoeth
yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxami
de"
},
{
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 "1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-
(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12
,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S
)-1-[(2-amino-2-oxoethyl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]p
yrrolidine-2-carboxamide"
},
{
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 "1-[[(4R,7S,10S,16S,19R)-19-azanyl-7-(2-azanyl-2-oxidanylid
ene-ethyl)-10-(3-azanyl-3-oxidanylidene-propyl)-13-[(2S)-butan-2-yl]-16-[(4-hy
droxyphenyl)methyl]-6,9,12,15,18-pentakis(oxidanylidene)-1,2-dithia-5,8,11,14,
17-pentazacycloicos-4-yl]carbonyl]-N-[(2S)-1-[(2-azanyl-2-oxidanylidene-ethyl)
amino]-5-[bis(azanyl)methylideneamino]-1-oxidanylidene-pentan-2-yl]pyrrolidine
-2-carboxamide"
},
{
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 "1-[(4R,7S,10S,16S,19R)-19-amino-7-(2-amino-2-keto-ethyl)-1
0-(3-amino-3-keto-propyl)-16-(4-hydroxybenzyl)-6,9,12,15,18-pentaketo-13-[(1S)
-1-methylpropyl]-1,2-dithia-5,8,11,14,17-pentazacycloeicosane-4-carbonyl]-N-[(
1S)-1-[(2-amino-2-keto-ethyl)carbamoyl]-4-guanidino-butyl]pyrrolidine-2-carbox
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C43H67N15O12S2/c1-3-21(2)34-41(69)53-26(12-13-31(
45)60)37(65)55-28(17-32(46)61)38(66)56-29(20-72-71-19-24(44)35(63)54-27(39(67)
57-34)16-22-8-10-23(59)11-9-22)42(70)58-15-5-7-30(58)40(68)52-25(6-4-14-50-43(
48)49)36(64)51-18-33(47)62/h8-11,21,24-30,34,59H,3-7,12-20,44H2,1-2H3,(H2,45,6
0)(H2,46,61)(H2,47,62)(H,51,64)(H,52,68)(H,53,69)(H,54,63)(H,55,65)(H,56,66)(H
,57,67)(H4,48,49,50)/t21-,24-,25-,26-,27-,28-,29-,30?,34?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OXDZADMCOWPSOC-ICBIOJHSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -51, 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 "1049.45350498"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C43H67N15O12S2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1050.2"
},
{
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)C1C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)N1)CC2=
CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)NC(CCCN=C(N)N)C(=O)NCC(=O)N)CC(=O)N)CCC(=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)C1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H
](C(=O)N[C@H](C(=O)N1)CC2=CC=C(C=C2)O)N)C(=O)N3CCCC3C(=O)N[C@@H](CCCN=C(N)N)C(
=O)NCC(=O)N)CC(=O)N)CCC(=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 { 515, 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 "1049.45350498"
}
},
count {
heavy-atom 72,
atom-chiral 9,
atom-chiral-def 7,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}