PC-Compounds ::= {
{
id {
id cid 10080041
},
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
},
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,
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
},
charge {
{
aid 1,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
10,
11,
12,
13,
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,
25,
25,
26,
26,
27,
27,
27,
28,
29,
29,
29,
30,
30,
32,
32,
32,
33,
33,
33,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
39,
40,
40,
40,
41,
41,
42,
42,
42,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
56,
56,
57,
57,
57,
58,
58,
61,
62,
63,
64,
65,
66,
67,
67,
68,
68,
69,
70,
71,
71,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
77,
78
},
aid2 {
28,
30,
37,
28,
52,
31,
34,
43,
56,
49,
58,
38,
39,
43,
49,
59,
60,
61,
62,
27,
38,
40,
31,
32,
42,
29,
39,
45,
33,
34,
46,
41,
59,
120,
44,
60,
124,
54,
61,
134,
55,
62,
135,
63,
67,
64,
68,
65,
69,
66,
70,
28,
31,
79,
80,
30,
34,
81,
82,
83,
35,
43,
84,
36,
49,
85,
47,
48,
86,
50,
51,
87,
88,
89,
90,
41,
44,
91,
92,
93,
53,
94,
95,
96,
97,
57,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
121,
122,
123,
58,
59,
125,
56,
60,
126,
127,
128,
129,
130,
131,
132,
133,
63,
64,
65,
66,
136,
137,
69,
71,
70,
72,
73,
74,
75,
138,
76,
139,
77,
140,
78,
141,
77,
142,
78,
143,
144,
145
},
order {
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
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,
double,
single,
double,
single,
double,
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,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 27,
above 15,
top 28,
bottom 31,
below 79,
parity any,
type tetrahedral
},
tetrahedral {
center 28,
above 1,
top 2,
bottom 27,
below 80,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 17,
top 30,
bottom 34,
below 81,
parity any,
type tetrahedral
},
tetrahedral {
center 32,
above 16,
top 35,
bottom 43,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 18,
top 49,
bottom 36,
below 85,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 19,
top 53,
bottom 38,
below 94,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 20,
top 39,
bottom 57,
below 98,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 21,
top 58,
bottom 59,
below 125,
parity any,
type tetrahedral
},
tetrahedral {
center 55,
above 22,
top 60,
bottom 56,
below 126,
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
},
conformers {
{
x {
{ 51561, 10, -4 },
{ 35945, 10, -4 },
{ 34102, 10, -4 },
{ 5791, 10, -3 },
{ 74893, 10, -4 },
{ 51634, 10, -4 },
{ 2, 10, 0 },
{ 94962, 10, -4 },
{ 63055, 10, -4 },
{ 53673, 10, -4 },
{ 22567, 10, -4 },
{ 105683, 10, -4 },
{ 65522, 10, -4 },
{ 8915, 10, -3 },
{ 33268, 10, -4 },
{ 48178, 10, -4 },
{ 79722, 10, -4 },
{ 73148, 10, -4 },
{ 26273, 10, -4 },
{ 96988, 10, -4 },
{ 48602, 10, -4 },
{ 99588, 10, -4 },
{ 44323, 10, -4 },
{ 10511, 10, -3 },
{ 59104, 10, -4 },
{ 123528, 10, -4 },
{ 42798, 10, -4 },
{ 45534, 10, -4 },
{ 69893, 10, -4 },
{ 60063, 10, -4 },
{ 4372, 10, -3 },
{ 55568, 10, -4 },
{ 68553, 10, -4 },
{ 67753, 10, -4 },
{ 50304, 10, -4 },
{ 75001, 10, -4 },
{ 44824, 10, -4 },
{ 29978, 10, -4 },
{ 88224, 10, -4 },
{ 2657, 10, -3 },
{ 3301, 10, -3 },
{ 40198, 10, -4 },
{ 64893, 10, -4 },
{ 94251, 10, -4 },
{ 83335, 10, -4 },
{ 83137, 10, -4 },
{ 55034, 10, -4 },
{ 40308, 10, -4 },
{ 59024, 10, -4 },
{ 71605, 10, -4 },
{ 84844, 10, -4 },
{ 27609, 10, -4 },
{ 36041, 10, -4 },
{ 39073, 10, -4 },
{ 91607, 10, -4 },
{ 84217, 10, -4 },
{ 103203, 10, -4 },
{ 42104, 10, -4 },
{ 29304, 10, -4 },
{ 96065, 10, -4 },
{ 55992, 10, -4 },
{ 98359, 10, -4 },
{ 53853, 10, -4 },
{ 106339, 10, -4 },
{ 61243, 10, -4 },
{ 115548, 10, -4 },
{ 42184, 10, -4 },
{ 11309, 10, -3 },
{ 49574, 10, -4 },
{ 122299, 10, -4 },
{ 32211, 10, -4 },
{ 111651, 10, -4 },
{ 47503, 10, -4 },
{ 130707, 10, -4 },
{ 29904, 10, -4 },
{ 119915, 10, -4 },
{ 37602, 10, -4 },
{ 129507, 10, -4 },
{ 37968, 10, -4 },
{ 43594, 10, -4 },
{ 74209, 10, -4 },
{ 55002, 10, -4 },
{ 62303, 10, -4 },
{ 49427, 10, -4 },
{ 74715, 10, -4 },
{ 4737, 10, -3 },
{ 77106, 10, -4 },
{ 40242, 10, -4 },
{ 40647, 10, -4 },
{ 49406, 10, -4 },
{ 31174, 10, -4 },
{ 22417, 10, -4 },
{ 21966, 10, -4 },
{ 31683, 10, -4 },
{ 43934, 10, -4 },
{ 3525, 10, -3 },
{ 36461, 10, -4 },
{ 99923, 10, -4 },
{ 77554, 10, -4 },
{ 85574, 10, -4 },
{ 89116, 10, -4 },
{ 83424, 10, -4 },
{ 89331, 10, -4 },
{ 82851, 10, -4 },
{ 60497, 10, -4 },
{ 57968, 10, -4 },
{ 49572, 10, -4 },
{ 40117, 10, -4 },
{ 34111, 10, -4 },
{ 40499, 10, -4 },
{ 65773, 10, -4 },
{ 69499, 10, -4 },
{ 77436, 10, -4 },
{ 85937, 10, -4 },
{ 90947, 10, -4 },
{ 83752, 10, -4 },
{ 31033, 10, -4 },
{ 2244, 10, -3 },
{ 24184, 10, -4 },
{ 20216, 10, -4 },
{ 30133, 10, -4 },
{ 37921, 10, -4 },
{ 4195, 10, -3 },
{ 103161, 10, -4 },
{ 38786, 10, -4 },
{ 97643, 10, -4 },
{ 8985, 10, -3 },
{ 80954, 10, -4 },
{ 100439, 10, -4 },
{ 108753, 10, -4 },
{ 105966, 10, -4 },
{ 36196, 10, -4 },
{ 43984, 10, -4 },
{ 49929, 10, -4 },
{ 105297, 10, -4 },
{ 67151, 10, -4 },
{ 11631, 10, -3 },
{ 27677, 10, -4 },
{ 105914, 10, -4 },
{ 52133, 10, -4 },
{ 136389, 10, -4 },
{ 23988, 10, -4 },
{ 119129, 10, -4 },
{ 36298, 10, -4 },
{ 134469, 10, -4 }
},
y {
{ -10335, 10, -4 },
{ -519, 10, -3 },
{ 19957, 10, -4 },
{ -28967, 10, -4 },
{ 36522, 10, -4 },
{ -40802, 10, -4 },
{ -6376, 10, -4 },
{ -17725, 10, -4 },
{ 46352, 10, -4 },
{ -55987, 10, -4 },
{ -39555, 10, -4 },
{ 19957, 10, -4 },
{ -34978, 10, -4 },
{ 46021, 10, -4 },
{ 4232, 10, -4 },
{ 26172, 10, -4 },
{ -15599, 10, -4 },
{ -35625, 10, -4 },
{ -22635, 10, -4 },
{ 7263, 10, -4 },
{ -31272, 10, -4 },
{ 32199, 10, -4 },
{ -50809, 10, -4 },
{ 58073, 10, -4 },
{ -64283, 10, -4 },
{ 50278, 10, -4 },
{ 7263, 10, -4 },
{ -2355, 10, -4 },
{ -17437, 10, -4 },
{ -15599, 10, -4 },
{ 17221, 10, -4 },
{ 32909, 10, -4 },
{ -44507, 10, -4 },
{ -27205, 10, -4 },
{ 41412, 10, -4 },
{ -52151, 10, -4 },
{ -17725, 10, -4 },
{ -5716, 10, -4 },
{ -10335, 10, -4 },
{ 11657, 10, -4 },
{ -15245, 10, -4 },
{ 32199, 10, -4 },
{ 36522, 10, -4 },
{ -2355, 10, -4 },
{ -24924, 10, -4 },
{ -35164, 10, -4 },
{ 50222, 10, -4 },
{ 41104, 10, -4 },
{ -47539, 10, -4 },
{ -61557, 10, -4 },
{ -5039, 10, -3 },
{ 334, 10, -4 },
{ -24775, 10, -4 },
{ -34304, 10, -4 },
{ 26172, 10, -4 },
{ 32909, 10, -4 },
{ -6812, 10, -4 },
{ -43833, 10, -4 },
{ -32165, 10, -4 },
{ 17221, 10, -4 },
{ -38009, 10, -4 },
{ 42123, 10, -4 },
{ -47778, 10, -4 },
{ 48149, 10, -4 },
{ -54515, 10, -4 },
{ 44251, 10, -4 },
{ -60578, 10, -4 },
{ 641, 10, -2 },
{ -67315, 10, -4 },
{ 60202, 10, -4 },
{ -63582, 10, -4 },
{ 74416, 10, -4 },
{ -77523, 10, -4 },
{ 6635, 10, -3 },
{ -7374, 10, -3 },
{ 80757, 10, -4 },
{ -80757, 10, -4 },
{ 76697, 10, -4 },
{ 1115, 10, -3 },
{ -8243, 10, -4 },
{ -21888, 10, -4 },
{ -19182, 10, -4 },
{ -9818, 10, -4 },
{ 33766, 10, -4 },
{ -43816, 10, -4 },
{ 35949, 10, -4 },
{ -4632, 10, -3 },
{ -13548, 10, -4 },
{ -22307, 10, -4 },
{ -21902, 10, -4 },
{ 1581, 10, -3 },
{ 1626, 10, -3 },
{ 7504, 10, -4 },
{ -21302, 10, -4 },
{ 37146, 10, -4 },
{ 35935, 10, -4 },
{ 27251, 10, -4 },
{ 149, 10, -4 },
{ -27164, 10, -4 },
{ -30705, 10, -4 },
{ -22684, 10, -4 },
{ -41357, 10, -4 },
{ -34877, 10, -4 },
{ -2897, 10, -3 },
{ 47289, 10, -4 },
{ 55684, 10, -4 },
{ 53155, 10, -4 },
{ 47301, 10, -4 },
{ 40913, 10, -4 },
{ 34906, 10, -4 },
{ -59451, 10, -4 },
{ -67388, 10, -4 },
{ -63662, 10, -4 },
{ -56492, 10, -4 },
{ -49297, 10, -4 },
{ -44286, 10, -4 },
{ 5502, 10, -4 },
{ 3758, 10, -4 },
{ -4835, 10, -4 },
{ -21309, 10, -4 },
{ -26654, 10, -4 },
{ -30683, 10, -4 },
{ -22895, 10, -4 },
{ 6691, 10, -4 },
{ -28111, 10, -4 },
{ 24753, 10, -4 },
{ 35501, 10, -4 },
{ 27638, 10, -4 },
{ -12362, 10, -4 },
{ -9576, 10, -4 },
{ -1262, 10, -4 },
{ -45713, 10, -4 },
{ -49742, 10, -4 },
{ -25216, 10, -4 },
{ 29782, 10, -4 },
{ -52635, 10, -4 },
{ 38098, 10, -4 },
{ -59353, 10, -4 },
{ 76767, 10, -4 },
{ -81647, 10, -4 },
{ 63868, 10, -4 },
{ -75597, 10, -4 },
{ 86907, 10, -4 },
{ -86819, 10, -4 },
{ 80414, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
32,
33,
41,
44,
54,
55,
63,
64,
67,
67,
68,
68,
69,
70,
71,
72,
73,
74,
75,
76
},
aid2 {
63,
67,
64,
68,
65,
69,
66,
70,
31,
2,
30,
35,
36,
53,
57,
21,
22,
65,
66,
69,
71,
70,
72,
73,
74,
75,
76,
77,
78,
77,
78
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 223, 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 17
},
{
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 4
},
{
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 7
},
{
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 '00000371F07FFC006000000000000000000000000000000000003C78
81000000000000B1FE00001E04100000000D28E5D606BEC8B3C81408A80135F75C008281243712
3008D8A1B874D80A60FEE0D1B197208866B600F8C8C71000000800000000000000200000000000
000040000000000000'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 "N-[(4S,11R,17R,20R,24S)-11,24-diisopropyl-2,4,12,15,17,25,
28-heptamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-20-(quinoxaline
-2-carbonylamino)-9,22-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]
nonacosan-7-yl]quinoxaline-2-carboxamide"
},
{
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 "N-[(4S,11R,17R,20R,24S)-2,4,12,15,17,25,28-heptamethyl-27-
(methylthio)-3,6,10,13,16,19,23,26-octaoxo-20-[[oxo(2-quinoxalinyl)methyl]amin
o]-11,24-di(propan-2-yl)-9,22-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[1
2.12.3]nonacosan-7-yl]-2-quinoxalinecarboxamide"
},
{
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 "N-[(4S,11R,17R,20R,24S)-2,4,12,15,17,25,28-heptamethyl-27-methylsulfanyl-3,6,10,13,16,19,23,26
-octaoxo-11,24-di(propan-2-yl)-20-(quinoxaline-2-carbonylamino)-9,22-dioxa-28-
thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-2-car
boxamide"
},
{
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 "N-[(4S,11R,17R,20R,24S)-2,4,12,15,17,25,28-heptamethyl-27-
methylsulfanyl-3,6,10,13,16,19,23,26-octaoxo-11,24-di(propan-2-yl)-20-(quinoxa
line-2-carbonylamino)-9,22-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.1
2.3]nonacosan-7-yl]quinoxaline-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 "N-[(4S,11R,17R,20R,24S)-2,4,12,15,17,25,28-heptamethyl-27-
methylsulfanyl-3,6,10,13,16,19,23,26-octakis(oxidanylidene)-11,24-di(propan-2-
yl)-20-(quinoxalin-2-ylcarbonylamino)-9,22-dioxa-28-thionia-2,5,12,15,18,25-he
xazabicyclo[12.12.3]nonacosan-7-yl]quinoxaline-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 "N-[(4S,11R,17R,20R,24S)-11,24-diisopropyl-3,6,10,13,16,19,
23,26-octaketo-2,4,12,15,17,25,28-heptamethyl-27-(methylthio)-20-(quinoxaline-
2-carbonylamino)-9,22-dioxa-28-thionia-2,5,12,15,18,25-hexazabicyclo[12.12.3]n
onacosan-7-yl]quinoxaline-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C52H66N12O12S2/c1-26(2)39-50(73)75-23-37(60-43(66
)35-22-54-31-18-14-16-20-33(31)58-35)45(68)56-29(6)47(70)64(10)41-49(72)63(9)4
0(27(3)4)51(74)76-24-36(59-42(65)34-21-53-30-17-13-15-19-32(30)57-34)44(67)55-
28(5)46(69)61(7)38(48(71)62(39)8)25-78(12)52(41)77-11/h13-22,26-29,36-41,52H,2
3-25H2,1-12H3,(H3-,55,56,59,60,65,66,67,68)/p+1/t28-,29+,36-,37?,38?,39-,40+,4
1?,52?,78?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ISPBHHFTNKVINL-ZLLMFPPDSA-O"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 28, 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 "1115.44428297"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C52H67N12O12S2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1116.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(=O)N(C2C[S+](C(C(C(=O)N(C(C(=O)OCC(C(=O)N1)NC(=O)C3=N
C4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)C(NC(=O)C(COC(=O)C(N(C2=O)C)C(C)C)NC(=O)C5=NC6=
CC=CC=C6N=C5)C)C)SC)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H]1C(=O)N(C2C[S+](C(C(C(=O)N([C@H](C(=O)OC[C@H](C(=O)
N1)NC(=O)C3=NC4=CC=CC=C4N=C3)C(C)C)C)N(C(=O)[C@@H](NC(=O)C(COC(=O)[C@H](N(C2=O
)C)C(C)C)NC(=O)C5=NC6=CC=CC=C6N=C5)C)C)SC)C)C"
},
{
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 { 328, 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 "1115.44428297"
}
},
count {
heavy-atom 78,
atom-chiral 9,
atom-chiral-def 5,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}