PC-Compounds ::= {
{
id {
id cid 71524446
},
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
},
element {
o,
o,
o,
o,
o,
o,
n,
n,
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,
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,
2,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
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,
25,
26,
26,
27,
27,
28,
28,
28,
30,
30,
31,
32,
32,
32,
33,
33,
34,
34,
34,
35,
35,
35,
37,
37,
37,
38,
38,
38,
40,
41,
41,
42,
42,
43,
43,
43,
44,
44,
45,
45,
45,
46,
46,
46,
48,
48,
48,
49,
49,
50,
50,
52,
52,
52,
53,
53,
54,
54,
57,
58,
59,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
65,
66,
66,
67,
67,
68,
68,
69,
69,
70,
71,
72,
72,
73,
73,
74
},
aid2 {
29,
31,
36,
40,
47,
51,
24,
31,
82,
29,
32,
85,
30,
39,
33,
40,
92,
36,
43,
97,
39,
104,
105,
39,
106,
107,
44,
51,
112,
41,
55,
42,
56,
47,
48,
114,
57,
59,
119,
58,
60,
120,
55,
123,
124,
55,
125,
126,
56,
127,
128,
56,
129,
130,
26,
27,
29,
26,
27,
28,
75,
76,
77,
78,
79,
30,
80,
81,
83,
84,
33,
34,
36,
86,
35,
87,
37,
88,
89,
38,
90,
91,
41,
93,
94,
42,
95,
96,
44,
98,
99,
100,
101,
45,
47,
102,
46,
103,
49,
108,
109,
50,
110,
111,
51,
52,
113,
53,
57,
54,
58,
61,
115,
116,
59,
62,
60,
63,
117,
118,
64,
65,
68,
69,
66,
121,
67,
122,
70,
131,
71,
132,
70,
133,
71,
134,
72,
135,
73,
136,
137,
138,
74,
139,
74,
140,
141
},
order {
double,
double,
double,
double,
double,
double,
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,
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,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 32,
above 8,
top 34,
bottom 36,
below 86,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 10,
top 35,
bottom 31,
below 87,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 11,
top 45,
bottom 47,
below 102,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 44,
above 14,
top 46,
bottom 40,
below 103,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 48,
above 17,
top 52,
bottom 51,
below 113,
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
},
conformers {
{
x {
{ 91949, 10, -4 },
{ 10061, 10, -3 },
{ 83289, 10, -4 },
{ 10061, 10, -3 },
{ 83289, 10, -4 },
{ 91949, 10, -4 },
{ 10927, 10, -3 },
{ 83289, 10, -4 },
{ 10927, 10, -3 },
{ 11793, 10, -3 },
{ 65968, 10, -4 },
{ 11793, 10, -3 },
{ 12659, 10, -3 },
{ 10061, 10, -3 },
{ 57308, 10, -4 },
{ 152571, 10, -4 },
{ 74629, 10, -4 },
{ 37899, 10, -4 },
{ 11293, 10, -3 },
{ 48648, 10, -4 },
{ 39988, 10, -4 },
{ 169892, 10, -4 },
{ 161231, 10, -4 },
{ 10061, 10, -3 },
{ 10061, 10, -3 },
{ 107681, 10, -4 },
{ 93538, 10, -4 },
{ 10061, 10, -3 },
{ 91949, 10, -4 },
{ 10927, 10, -3 },
{ 10927, 10, -3 },
{ 74629, 10, -4 },
{ 11793, 10, -3 },
{ 65968, 10, -4 },
{ 12659, 10, -3 },
{ 74629, 10, -4 },
{ 65968, 10, -4 },
{ 135251, 10, -4 },
{ 11793, 10, -3 },
{ 10927, 10, -3 },
{ 57308, 10, -4 },
{ 143911, 10, -4 },
{ 65968, 10, -4 },
{ 10927, 10, -3 },
{ 57308, 10, -4 },
{ 11793, 10, -3 },
{ 74629, 10, -4 },
{ 83289, 10, -4 },
{ 48648, 10, -4 },
{ 11793, 10, -3 },
{ 91949, 10, -4 },
{ 83289, 10, -4 },
{ 3957, 10, -3 },
{ 125977, 10, -4 },
{ 48648, 10, -4 },
{ 161231, 10, -4 },
{ 47617, 10, -4 },
{ 109883, 10, -4 },
{ 32892, 10, -4 },
{ 122871, 10, -4 },
{ 74629, 10, -4 },
{ 36464, 10, -4 },
{ 135762, 10, -4 },
{ 23107, 10, -4 },
{ 129549, 10, -4 },
{ 26678, 10, -4 },
{ 142441, 10, -4 },
{ 65968, 10, -4 },
{ 74629, 10, -4 },
{ 2, 10, 0 },
{ 139334, 10, -4 },
{ 57308, 10, -4 },
{ 65968, 10, -4 },
{ 57308, 10, -4 },
{ 94881, 10, -4 },
{ 112065, 10, -4 },
{ 112065, 10, -4 },
{ 89154, 10, -4 },
{ 89154, 10, -4 },
{ 94504, 10, -4 },
{ 98489, 10, -4 },
{ 114639, 10, -4 },
{ 115376, 10, -4 },
{ 11139, 10, -3 },
{ 83289, 10, -4 },
{ 74629, 10, -4 },
{ 123299, 10, -4 },
{ 63848, 10, -4 },
{ 59863, 10, -4 },
{ 122605, 10, -4 },
{ 130576, 10, -4 },
{ 123299, 10, -4 },
{ 68089, 10, -4 },
{ 72074, 10, -4 },
{ 139236, 10, -4 },
{ 131265, 10, -4 },
{ 60599, 10, -4 },
{ 55188, 10, -4 },
{ 51202, 10, -4 },
{ 139925, 10, -4 },
{ 147896, 10, -4 },
{ 60599, 10, -4 },
{ 10927, 10, -3 },
{ 123299, 10, -4 },
{ 112561, 10, -4 },
{ 13196, 10, -3 },
{ 12659, 10, -3 },
{ 61293, 10, -4 },
{ 53323, 10, -4 },
{ 120051, 10, -4 },
{ 124036, 10, -4 },
{ 10061, 10, -3 },
{ 7792, 10, -3 },
{ 69259, 10, -4 },
{ 89395, 10, -4 },
{ 8541, 10, -3 },
{ 52232, 10, -4 },
{ 103989, 10, -4 },
{ 35397, 10, -4 },
{ 109268, 10, -4 },
{ 40604, 10, -4 },
{ 137689, 10, -4 },
{ 43279, 10, -4 },
{ 54017, 10, -4 },
{ 34618, 10, -4 },
{ 39988, 10, -4 },
{ 175261, 10, -4 },
{ 169892, 10, -4 },
{ 166601, 10, -4 },
{ 155862, 10, -4 },
{ 18966, 10, -4 },
{ 127623, 10, -4 },
{ 24752, 10, -4 },
{ 148508, 10, -4 },
{ 65968, 10, -4 },
{ 79998, 10, -4 },
{ 13933, 10, -4 },
{ 143475, 10, -4 },
{ 51939, 10, -4 },
{ 65968, 10, -4 },
{ 51939, 10, -4 }
},
y {
{ 2229, 10, -4 },
{ 7229, 10, -4 },
{ 7229, 10, -4 },
{ 17229, 10, -4 },
{ 17229, 10, -4 },
{ 22229, 10, -4 },
{ -7771, 10, -4 },
{ -12771, 10, -4 },
{ -51913, 10, -4 },
{ 17229, 10, -4 },
{ 7229, 10, -4 },
{ -66913, 10, -4 },
{ -51913, 10, -4 },
{ 37229, 10, -4 },
{ -37771, 10, -4 },
{ 7229, 10, -4 },
{ 32229, 10, -4 },
{ 525, 10, -3 },
{ 62527, 10, -4 },
{ -52771, 10, -4 },
{ -37771, 10, -4 },
{ 7229, 10, -4 },
{ -7771, 10, -4 },
{ -12771, 10, -4 },
{ -26913, 10, -4 },
{ -19842, 10, -4 },
{ -19842, 10, -4 },
{ -36913, 10, -4 },
{ -7771, 10, -4 },
{ -41913, 10, -4 },
{ 2229, 10, -4 },
{ -7771, 10, -4 },
{ 7229, 10, -4 },
{ -12771, 10, -4 },
{ 2229, 10, -4 },
{ 2229, 10, -4 },
{ -22771, 10, -4 },
{ 7229, 10, -4 },
{ -56913, 10, -4 },
{ 22229, 10, -4 },
{ -27771, 10, -4 },
{ 2229, 10, -4 },
{ 17229, 10, -4 },
{ 32229, 10, -4 },
{ 22229, 10, -4 },
{ 37229, 10, -4 },
{ 22229, 10, -4 },
{ 37229, 10, -4 },
{ 17229, 10, -4 },
{ 47229, 10, -4 },
{ 32229, 10, -4 },
{ 47229, 10, -4 },
{ 2128, 10, -3 },
{ 53065, 10, -4 },
{ -42771, 10, -4 },
{ 2229, 10, -4 },
{ 7342, 10, -4 },
{ 53065, 10, -4 },
{ 13837, 10, -4 },
{ 6257, 10, -3 },
{ 52229, 10, -4 },
{ 30785, 10, -4 },
{ 51003, 10, -4 },
{ 15899, 10, -4 },
{ 70013, 10, -4 },
{ 32847, 10, -4 },
{ 58446, 10, -4 },
{ 47229, 10, -4 },
{ 62229, 10, -4 },
{ 25404, 10, -4 },
{ 67951, 10, -4 },
{ 52229, 10, -4 },
{ 67229, 10, -4 },
{ 62229, 10, -4 },
{ -29286, 10, -4 },
{ -24226, 10, -4 },
{ -15458, 10, -4 },
{ -15458, 10, -4 },
{ -24226, 10, -4 },
{ -35837, 10, -4 },
{ -42739, 10, -4 },
{ -10871, 10, -4 },
{ -4299, 10, -3 },
{ -36087, 10, -4 },
{ -18971, 10, -4 },
{ -13971, 10, -4 },
{ 10329, 10, -4 },
{ -6945, 10, -4 },
{ -13848, 10, -4 },
{ -2521, 10, -4 },
{ -2521, 10, -4 },
{ 20329, 10, -4 },
{ -28597, 10, -4 },
{ -21694, 10, -4 },
{ 11978, 10, -4 },
{ 11978, 10, -4 },
{ 4129, 10, -4 },
{ -21945, 10, -4 },
{ -28848, 10, -4 },
{ -2521, 10, -4 },
{ -2521, 10, -4 },
{ 14129, 10, -4 },
{ 38429, 10, -4 },
{ -70013, 10, -4 },
{ -70013, 10, -4 },
{ -55013, 10, -4 },
{ -45713, 10, -4 },
{ 26978, 10, -4 },
{ 26978, 10, -4 },
{ 31403, 10, -4 },
{ 38306, 10, -4 },
{ 43429, 10, -4 },
{ 40329, 10, -4 },
{ 35329, 10, -4 },
{ 46152, 10, -4 },
{ 53055, 10, -4 },
{ 3201, 10, -4 },
{ 51139, 10, -4 },
{ -423, 10, -4 },
{ 6753, 10, -3 },
{ 354, 10, -2 },
{ 4511, 10, -3 },
{ -55871, 10, -4 },
{ -55871, 10, -4 },
{ -40871, 10, -4 },
{ -31571, 10, -4 },
{ 4129, 10, -4 },
{ 13429, 10, -4 },
{ -10871, 10, -4 },
{ -10871, 10, -4 },
{ 11285, 10, -4 },
{ 75906, 10, -4 },
{ 38741, 10, -4 },
{ 57167, 10, -4 },
{ 41029, 10, -4 },
{ 65329, 10, -4 },
{ 26683, 10, -4 },
{ 72566, 10, -4 },
{ 49129, 10, -4 },
{ 73429, 10, -4 },
{ 65329, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
18,
18,
19,
19,
32,
33,
43,
44,
48,
49,
49,
50,
50,
53,
53,
54,
54,
59,
60,
61,
61,
62,
63,
64,
65,
66,
67,
68,
69,
72,
73
},
aid2 {
57,
59,
58,
60,
34,
35,
45,
46,
52,
53,
57,
54,
58,
59,
62,
60,
63,
64,
65,
68,
69,
66,
67,
70,
71,
70,
71,
72,
73,
74,
74
}
}
}
}
}
},
charge 0,
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 { 203, 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 9
},
{
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 17
},
{
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 '00000371F07FF800000000000000000000000000600162C000003060
C000000000005801FE00001E00100000000DA8C19E043DC0F2C99000A803357774008280213102
2008D9A1B864980860F2C091B1942008609600C8C8071889C08E80000000000200000000000000
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 "2-[2-[(7S,10S,13S,16S,19S)-13-benzyl-7,19-bis(3-guanidinop
ropyl)-10,16-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-
hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine"
},
{
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 "2-[2-[(7S,10S,13S,16S,19S)-7,19-bis[3-(diaminomethylidenea
mino)propyl]-10,16-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-13-(phenyl
methyl)-5,8,11,14,17,20-hexazaspiro[3.17]heneicosan-2-yl]ethyl]guanidine"
},
{
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 "2-[2-[(7S,10S,13S,16S,19S)-13-benzyl-7,19-bis[3-(diaminomethylideneamino)propyl]-10,16-bis(1H-
indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]hen
icosan-2-yl]ethyl]guanidine"
},
{
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 "2-[2-[(7S,10S,13S,16S,19S)-13-benzyl-7,19-bis[3-(diaminome
thylideneamino)propyl]-10,16-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-
5,8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]ethyl]guanidine"
},
{
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 "2-[3-[(7S,10S,13S,16S,19S)-2-[2-[bis(azanyl)methylideneami
no]ethyl]-7-[3-[bis(azanyl)methylideneamino]propyl]-10,16-bis(1H-indol-3-ylmet
hyl)-6,9,12,15,18,21-hexakis(oxidanylidene)-13-(phenylmethyl)-5,8,11,14,17,20-
hexazaspiro[3.17]henicosan-19-yl]propyl]guanidine"
},
{
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 "2-[2-[(7S,10S,13S,16S,19S)-13-benzyl-7,19-bis(3-guanidinop
ropyl)-10,16-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaketo-5,8,11,14,17,20
-hexazaspiro[3.17]heneicosan-2-yl]ethyl]guanidine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C51H67N17O6/c52-48(53)58-19-8-16-37-42(69)65-41(2
4-32-28-62-36-15-7-5-13-34(32)36)45(72)64-39(22-29-10-2-1-3-11-29)43(70)66-40(
23-31-27-61-35-14-6-4-12-33(31)35)44(71)63-38(17-9-20-59-49(54)55)46(73)68-51(
47(74)67-37)25-30(26-51)18-21-60-50(56)57/h1-7,10-15,27-28,30,37-41,61-62H,8-9
,16-26H2,(H,63,71)(H,64,72)(H,65,69)(H,66,70)(H,67,74)(H,68,73)(H4,52,53,58)(H
4,54,55,59)(H4,56,57,60)/t30?,37-,38-,39-,40-,41-,51?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RGLHBQDYHQAFKE-JZHGJBETSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 1, 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 "1013.54602292"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C51H67N17O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1014.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(CC12C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2)CC
CN=C(N)N)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76)CCCN=C(N)N)CCN=C(N
)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(CC12C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(
=O)N[C@H](C(=O)N2)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C7
6)CCCN=C(N)N)CCN=C(N)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 { 399, 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 "1013.54602292"
}
},
count {
heavy-atom 74,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}