PC-Compounds ::= {
{
id {
id cid 9941444
},
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
},
element {
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
5,
6,
7,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
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,
23,
23,
24,
26,
26,
27,
27,
27,
28,
28,
28,
30,
30,
31,
32,
32,
33,
33,
35,
35,
35,
36,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
40,
42,
42,
42,
44,
44,
45,
45,
46,
46,
46,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
51,
52,
52,
53,
53,
54,
55,
55,
55,
56,
56,
57,
57,
58,
59,
60,
60,
61,
61,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
69,
69,
70,
71,
71,
71,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
77
},
aid2 {
22,
29,
24,
25,
29,
31,
34,
41,
43,
68,
71,
20,
23,
24,
25,
28,
87,
26,
31,
89,
34,
35,
94,
29,
46,
95,
32,
41,
97,
37,
43,
106,
59,
62,
124,
57,
131,
132,
63,
135,
136,
21,
25,
78,
22,
79,
80,
23,
81,
82,
83,
26,
27,
84,
30,
85,
86,
33,
34,
88,
38,
39,
32,
36,
90,
44,
45,
40,
43,
91,
47,
92,
93,
41,
42,
96,
50,
98,
51,
99,
49,
100,
101,
48,
102,
103,
52,
104,
53,
105,
57,
107,
108,
60,
61,
55,
109,
110,
56,
59,
54,
111,
54,
112,
58,
113,
58,
114,
115,
63,
116,
117,
62,
64,
118,
119,
120,
121,
65,
122,
66,
123,
67,
125,
126,
69,
127,
68,
128,
68,
129,
70,
130,
70,
133,
134,
72,
137,
138,
73,
74,
75,
139,
76,
140,
77,
141,
77,
142,
143
},
order {
single,
single,
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,
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,
double,
single,
single,
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,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 10,
top 21,
bottom 25,
below 78,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 1,
top 23,
bottom 21,
below 81,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 12,
top 27,
bottom 24,
below 84,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 11,
top 33,
bottom 34,
below 88,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 15,
top 36,
bottom 31,
below 90,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 13,
top 43,
bottom 40,
below 91,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 37,
above 16,
top 42,
bottom 41,
below 96,
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
},
conformers {
{
x {
{ 631, 10, -2 },
{ 8874, 10, -3 },
{ 80079, 10, -4 },
{ 481, 10, -2 },
{ 974, 10, -2 },
{ 80079, 10, -4 },
{ 974, 10, -2 },
{ 8874, 10, -3 },
{ 158022, 10, -4 },
{ 80079, 10, -4 },
{ 62759, 10, -4 },
{ 10606, 10, -3 },
{ 71419, 10, -4 },
{ 481, 10, -2 },
{ 11472, 10, -3 },
{ 974, 10, -2 },
{ 5567, 10, -3 },
{ 231, 10, -2 },
{ 132041, 10, -4 },
{ 71419, 10, -4 },
{ 64049, 10, -4 },
{ 681, 10, -2 },
{ 77987, 10, -4 },
{ 8874, 10, -3 },
{ 71419, 10, -4 },
{ 974, 10, -2 },
{ 974, 10, -2 },
{ 62759, 10, -4 },
{ 531, 10, -2 },
{ 10606, 10, -3 },
{ 10606, 10, -3 },
{ 11472, 10, -3 },
{ 54098, 10, -4 },
{ 71419, 10, -4 },
{ 80079, 10, -4 },
{ 123381, 10, -4 },
{ 10606, 10, -3 },
{ 10606, 10, -3 },
{ 11472, 10, -3 },
{ 80079, 10, -4 },
{ 10606, 10, -3 },
{ 11472, 10, -3 },
{ 8874, 10, -3 },
{ 45438, 10, -4 },
{ 54098, 10, -4 },
{ 381, 10, -2 },
{ 132041, 10, -4 },
{ 11472, 10, -3 },
{ 71419, 10, -4 },
{ 11472, 10, -3 },
{ 123381, 10, -4 },
{ 36778, 10, -4 },
{ 45438, 10, -4 },
{ 123381, 10, -4 },
{ 123381, 10, -4 },
{ 70388, 10, -4 },
{ 331, 10, -2 },
{ 36778, 10, -4 },
{ 62341, 10, -4 },
{ 132041, 10, -4 },
{ 140701, 10, -4 },
{ 60603, 10, -4 },
{ 123381, 10, -4 },
{ 77067, 10, -4 },
{ 140701, 10, -4 },
{ 149361, 10, -4 },
{ 57497, 10, -4 },
{ 149361, 10, -4 },
{ 7396, 10, -3 },
{ 64175, 10, -4 },
{ 166682, 10, -4 },
{ 175342, 10, -4 },
{ 175342, 10, -4 },
{ 184002, 10, -4 },
{ 184002, 10, -4 },
{ 192663, 10, -4 },
{ 192663, 10, -4 },
{ 63649, 10, -4 },
{ 60395, 10, -4 },
{ 58684, 10, -4 },
{ 71474, 10, -4 },
{ 77978, 10, -4 },
{ 84152, 10, -4 },
{ 102769, 10, -4 },
{ 91294, 10, -4 },
{ 95279, 10, -4 },
{ 57389, 10, -4 },
{ 62759, 10, -4 },
{ 111429, 10, -4 },
{ 12009, 10, -3 },
{ 7471, 10, -3 },
{ 119395, 10, -4 },
{ 127366, 10, -4 },
{ 6605, 10, -3 },
{ 512, 10, -2 },
{ 10606, 10, -3 },
{ 12009, 10, -3 },
{ 100691, 10, -4 },
{ 11472, 10, -3 },
{ 86185, 10, -4 },
{ 822, 10, -2 },
{ 116841, 10, -4 },
{ 120826, 10, -4 },
{ 45438, 10, -4 },
{ 59468, 10, -4 },
{ 974, 10, -2 },
{ 39177, 10, -4 },
{ 32274, 10, -4 },
{ 1126, 10, -2 },
{ 108614, 10, -4 },
{ 11472, 10, -3 },
{ 12875, 10, -3 },
{ 31409, 10, -4 },
{ 45438, 10, -4 },
{ 12875, 10, -3 },
{ 125501, 10, -4 },
{ 129486, 10, -4 },
{ 32023, 10, -4 },
{ 38926, 10, -4 },
{ 31409, 10, -4 },
{ 61063, 10, -4 },
{ 126671, 10, -4 },
{ 140701, 10, -4 },
{ 49507, 10, -4 },
{ 12126, 10, -3 },
{ 117275, 10, -4 },
{ 83134, 10, -4 },
{ 140701, 10, -4 },
{ 154731, 10, -4 },
{ 5143, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 78101, 10, -4 },
{ 62249, 10, -4 },
{ 132041, 10, -4 },
{ 13741, 10, -3 },
{ 162697, 10, -4 },
{ 170667, 10, -4 },
{ 169973, 10, -4 },
{ 184002, 10, -4 },
{ 184002, 10, -4 },
{ 198032, 10, -4 },
{ 198032, 10, -4 }
},
y {
{ -45308, 10, -4 },
{ -10899, 10, -4 },
{ -5899, 10, -4 },
{ -36648, 10, -4 },
{ -5899, 10, -4 },
{ 4101, 10, -4 },
{ 4101, 10, -4 },
{ 9101, 10, -4 },
{ 9101, 10, -4 },
{ -25899, 10, -4 },
{ -5899, 10, -4 },
{ -20899, 10, -4 },
{ 19101, 10, -4 },
{ -53969, 10, -4 },
{ 4101, 10, -4 },
{ 24101, 10, -4 },
{ 4242, 10, -3 },
{ -62629, 10, -4 },
{ 54101, 10, -4 },
{ -20899, 10, -4 },
{ -2757, 10, -3 },
{ -36648, 10, -4 },
{ -35618, 10, -4 },
{ -20899, 10, -4 },
{ -10899, 10, -4 },
{ -25899, 10, -4 },
{ -35899, 10, -4 },
{ 4101, 10, -4 },
{ -45308, 10, -4 },
{ -40899, 10, -4 },
{ -10899, 10, -4 },
{ -5899, 10, -4 },
{ 9101, 10, -4 },
{ 9101, 10, -4 },
{ 24101, 10, -4 },
{ -10899, 10, -4 },
{ 19101, 10, -4 },
{ -50899, 10, -4 },
{ -35899, 10, -4 },
{ 34101, 10, -4 },
{ 9101, 10, -4 },
{ 24101, 10, -4 },
{ 19101, 10, -4 },
{ 4101, 10, -4 },
{ 19101, 10, -4 },
{ -53969, 10, -4 },
{ -5899, 10, -4 },
{ 34101, 10, -4 },
{ 39101, 10, -4 },
{ -55899, 10, -4 },
{ -40899, 10, -4 },
{ 9101, 10, -4 },
{ 24101, 10, -4 },
{ -50899, 10, -4 },
{ 39101, 10, -4 },
{ 48988, 10, -4 },
{ -62629, 10, -4 },
{ 19101, 10, -4 },
{ 3505, 10, -3 },
{ 4101, 10, -4 },
{ -10899, 10, -4 },
{ 5105, 10, -3 },
{ 49101, 10, -4 },
{ 56431, 10, -4 },
{ 9101, 10, -4 },
{ -5899, 10, -4 },
{ 60555, 10, -4 },
{ 4101, 10, -4 },
{ 65936, 10, -4 },
{ 67998, 10, -4 },
{ 4101, 10, -4 },
{ 9101, 10, -4 },
{ 19101, 10, -4 },
{ 4101, 10, -4 },
{ 24101, 10, -4 },
{ 9101, 10, -4 },
{ 19101, 10, -4 },
{ -17452, 10, -4 },
{ -22562, 10, -4 },
{ -30678, 10, -4 },
{ -41849, 10, -4 },
{ -41818, 10, -4 },
{ -36278, 10, -4 },
{ -28999, 10, -4 },
{ -34823, 10, -4 },
{ -41726, 10, -4 },
{ -8999, 10, -4 },
{ 10301, 10, -4 },
{ -23999, 10, -4 },
{ -2799, 10, -4 },
{ 27201, 10, -4 },
{ -15649, 10, -4 },
{ -15649, 10, -4 },
{ 22201, 10, -4 },
{ -59338, 10, -4 },
{ 25301, 10, -4 },
{ 7201, 10, -4 },
{ -53999, 10, -4 },
{ -29699, 10, -4 },
{ 33024, 10, -4 },
{ 39927, 10, -4 },
{ 18274, 10, -4 },
{ 25177, 10, -4 },
{ -2099, 10, -4 },
{ 22201, 10, -4 },
{ 30301, 10, -4 },
{ -47863, 10, -4 },
{ -51848, 10, -4 },
{ 39927, 10, -4 },
{ 33024, 10, -4 },
{ -62099, 10, -4 },
{ -37799, 10, -4 },
{ 6001, 10, -4 },
{ 30301, 10, -4 },
{ -53999, 10, -4 },
{ 33274, 10, -4 },
{ 40177, 10, -4 },
{ -68735, 10, -4 },
{ -64749, 10, -4 },
{ 22201, 10, -4 },
{ 28983, 10, -4 },
{ 7201, 10, -4 },
{ -17099, 10, -4 },
{ 4175, 10, -3 },
{ 54927, 10, -4 },
{ 48024, 10, -4 },
{ 55152, 10, -4 },
{ 15301, 10, -4 },
{ -8999, 10, -4 },
{ 61834, 10, -4 },
{ -67998, 10, -4 },
{ -5726, 10, -3 },
{ 70551, 10, -4 },
{ 73892, 10, -4 },
{ 60301, 10, -4 },
{ 51001, 10, -4 },
{ -649, 10, -4 },
{ -649, 10, -4 },
{ 22201, 10, -4 },
{ -2099, 10, -4 },
{ 30301, 10, -4 },
{ 6001, 10, -4 },
{ 22201, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
20,
22,
26,
28,
30,
30,
32,
33,
33,
35,
37,
38,
39,
44,
45,
47,
47,
49,
49,
50,
51,
52,
53,
56,
56,
60,
61,
62,
64,
65,
66,
67,
69,
72,
72,
73,
74,
75,
76
},
aid2 {
59,
62,
78,
1,
27,
33,
38,
39,
36,
44,
45,
40,
42,
50,
51,
52,
53,
60,
61,
56,
59,
54,
54,
58,
58,
62,
64,
65,
66,
67,
69,
68,
68,
70,
70,
73,
74,
75,
76,
77,
77
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 11
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 9
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371F07FFC00000000000000000000000000000162C000003060
C183000000005801F400001E00100000000C3CE19E063CCEF3C99400A80335775C008288203122
2008D9A1BE6C990E66F2C4B5BB9F3828E6D611D8E807BAC9E08EA0000000000200004000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-6-[(
4-benzyloxyphenyl)methyl]-12-(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-p
henyl-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]
N-(2-aminoethyl)carbamate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(2-aminoethyl)carbamic acid
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-12-(1H-indol-3-ylmethyl)-2,5,8,1
1,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-3-(phenylmethyl)-1
,4,7,10,13,16-hexazabicyclo[16.3.0]heneicosan-20-yl] ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(1H-indol-3-ylmethyl)-2
,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxyphenyl)methyl]-1,4,7,10,13,
16-hexazabicyclo[16.3.0]henicosan-20-yl] N-(2-aminoethyl)carbamate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-3-benzyl-12-(
1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaoxo-15-phenyl-6-[(4-phenylmethoxypheny
l)methyl]-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosan-20-yl]
N-(2-aminoethyl)carbamate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "[(3S,6S,9S,12R,15S,18S,20R)-9-(4-azanylbutyl)-12-(1H-indol
-3-ylmethyl)-2,5,8,11,14,17-hexakis(oxidanylidene)-15-phenyl-6-[(4-phenylmetho
xyphenyl)methyl]-3-(phenylmethyl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosa
n-20-yl] N-(2-azanylethyl)carbamate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(2-aminoethyl)carbamic acid
[(3S,6S,9S,12R,15S,18S,20R)-9-(4-aminobutyl)-6-(4-benzoxybenzyl)-3-benzyl-12-
(1H-indol-3-ylmethyl)-2,5,8,11,14,17-hexaketo-15-phenyl-1,4,7,10,13,16-hexazab
icyclo[16.3.0]heneicosan-20-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C58H66N10O9/c59-27-13-12-22-46-52(69)64-47(30-38-
23-25-42(26-24-38)76-36-39-16-6-2-7-17-39)53(70)66-49(31-37-14-4-1-5-15-37)57(
74)68-35-43(77-58(75)61-29-28-60)33-50(68)55(72)67-51(40-18-8-3-9-19-40)56(73)
65-48(54(71)63-46)32-41-34-62-45-21-11-10-20-44(41)45/h1-11,14-21,23-26,34,43,
46-51,62H,12-13,22,27-33,35-36,59-60H2,(H,61,75)(H,63,71)(H,64,69)(H,65,73)(H,
66,70)(H,67,72)/t43-,46+,47+,48-,49+,50+,51+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "VMZMNAABQBOLAK-DBILLSOUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 47, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1046.50142372"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C58H66N10O9"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1047.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(CN2C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C2=O)CC3=
CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=CNC7=CC=CC=C76)C8=CC=CC=C8)OC(=
O)NCCN"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@H](CN2[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=
O)N[C@H](C(=O)N[C@H](C2=O)CC3=CC=CC=C3)CC4=CC=C(C=C4)OCC5=CC=CC=C5)CCCCN)CC6=C
NC7=CC=CC=C76)C8=CC=CC=C8)OC(=O)NCCN"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 281, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1046.50142372"
}
},
count {
heavy-atom 77,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}