PC-Compounds ::= {
{
id {
id cid 71524409
},
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
},
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,
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,
15,
16,
16,
17,
17,
17,
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,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
37,
37,
37,
38,
38,
39,
40,
40,
41,
41,
42,
42,
43,
43,
43,
44,
45,
46,
46,
46,
47,
47,
47,
49,
49,
50,
50,
50,
51,
51,
51,
53,
53,
54,
54,
55,
55,
56,
56,
56,
57,
58,
58,
60,
60,
61,
61,
62,
62,
63,
63,
64,
65,
65,
66,
66,
67,
68,
69,
69,
71,
71,
72,
72,
73
},
aid2 {
29,
30,
36,
39,
48,
52,
24,
30,
81,
29,
32,
82,
28,
35,
31,
39,
89,
36,
43,
92,
35,
93,
94,
35,
95,
96,
44,
45,
104,
41,
52,
107,
40,
59,
48,
50,
113,
58,
70,
59,
125,
126,
59,
127,
128,
64,
67,
129,
70,
135,
136,
70,
137,
138,
26,
27,
29,
26,
27,
28,
74,
75,
76,
77,
78,
79,
80,
31,
33,
83,
34,
36,
84,
37,
85,
86,
38,
87,
88,
40,
90,
91,
42,
44,
41,
97,
98,
46,
99,
45,
49,
47,
48,
100,
101,
53,
51,
102,
103,
54,
105,
106,
55,
108,
52,
56,
109,
58,
110,
111,
57,
112,
61,
62,
57,
114,
60,
115,
116,
117,
118,
119,
63,
64,
65,
120,
66,
121,
67,
69,
122,
68,
123,
68,
124,
71,
130,
72,
131,
73,
132,
73,
133,
134
},
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,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 31,
above 10,
top 33,
bottom 30,
below 83,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 8,
top 34,
bottom 36,
below 84,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 41,
above 15,
top 46,
bottom 39,
below 99,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 43,
above 11,
top 47,
bottom 48,
below 100,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 17,
top 56,
bottom 52,
below 109,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 59641, 10, -4 },
{ 89282, 10, -4 },
{ 141244, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 158564, 10, -4 },
{ 149904, 10, -4 },
{ 47553, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 96353, 10, -4 },
{ 82211, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 123923, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 132583, 10, -4 },
{ 97942, 10, -4 },
{ 46594, 10, -4 },
{ 54641, 10, -4 },
{ 62688, 10, -4 },
{ 497, 10, -2 },
{ 106603, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 36809, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 80622, 10, -4 },
{ 43022, 10, -4 },
{ 3732, 10, -3 },
{ 3013, 10, -3 },
{ 71962, 10, -4 },
{ 33237, 10, -4 },
{ 115263, 10, -4 },
{ 149904, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 62271, 10, -4 },
{ 54223, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 52486, 10, -4 },
{ 2, 10, 0 },
{ 68949, 10, -4 },
{ 123923, 10, -4 },
{ 49379, 10, -4 },
{ 65842, 10, -4 },
{ 56057, 10, -4 },
{ 9501, 10, -3 },
{ 100737, 10, -4 },
{ 100737, 10, -4 },
{ 77827, 10, -4 },
{ 77827, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 103312, 10, -4 },
{ 71962, 10, -4 },
{ 111972, 10, -4 },
{ 63301, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 111972, 10, -4 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 49272, 10, -4 },
{ 106603, 10, -4 },
{ 111972, 10, -4 },
{ 89282, 10, -4 },
{ 83913, 10, -4 },
{ 128598, 10, -4 },
{ 136569, 10, -4 },
{ 97942, 10, -4 },
{ 49272, 10, -4 },
{ 68582, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 63303, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 89282, 10, -4 },
{ 34882, 10, -4 },
{ 66592, 10, -4 },
{ 104482, 10, -4 },
{ 100497, 10, -4 },
{ 44948, 10, -4 },
{ 57932, 10, -4 },
{ 24064, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 29096, 10, -4 },
{ 117383, 10, -4 },
{ 121369, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 52945, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 163933, 10, -4 },
{ 158564, 10, -4 },
{ 155273, 10, -4 },
{ 144534, 10, -4 },
{ 41389, 10, -4 },
{ 14631, 10, -4 },
{ 75016, 10, -4 },
{ 43312, 10, -4 },
{ 69983, 10, -4 },
{ 54131, 10, -4 },
{ 129292, 10, -4 },
{ 118554, 10, -4 },
{ 137953, 10, -4 },
{ 132583, 10, -4 }
},
y {
{ -6778, 10, -4 },
{ -1778, 10, -4 },
{ -1778, 10, -4 },
{ 8222, 10, -4 },
{ 8222, 10, -4 },
{ 13222, 10, -4 },
{ -16778, 10, -4 },
{ -21778, 10, -4 },
{ -5092, 10, -3 },
{ 8222, 10, -4 },
{ -1778, 10, -4 },
{ -6592, 10, -3 },
{ -6592, 10, -3 },
{ -47076, 10, -4 },
{ 28222, 10, -4 },
{ -1778, 10, -4 },
{ 23222, 10, -4 },
{ 53222, 10, -4 },
{ -1778, 10, -4 },
{ -16778, 10, -4 },
{ 46541, 10, -4 },
{ 68222, 10, -4 },
{ 53222, 10, -4 },
{ -21778, 10, -4 },
{ -3592, 10, -3 },
{ -28849, 10, -4 },
{ -28849, 10, -4 },
{ -4592, 10, -3 },
{ -16778, 10, -4 },
{ -6778, 10, -4 },
{ -1778, 10, -4 },
{ -16778, 10, -4 },
{ -6778, 10, -4 },
{ -21778, 10, -4 },
{ -6092, 10, -3 },
{ -6778, 10, -4 },
{ -1778, 10, -4 },
{ -31778, 10, -4 },
{ 13222, 10, -4 },
{ -6778, 10, -4 },
{ 23222, 10, -4 },
{ -37614, 10, -4 },
{ 8222, 10, -4 },
{ -37614, 10, -4 },
{ -47119, 10, -4 },
{ 28222, 10, -4 },
{ 13222, 10, -4 },
{ 13222, 10, -4 },
{ -35552, 10, -4 },
{ 28222, 10, -4 },
{ 38222, 10, -4 },
{ 23222, 10, -4 },
{ -54562, 10, -4 },
{ 8222, 10, -4 },
{ -42995, 10, -4 },
{ 38222, 10, -4 },
{ -525, 10, -2 },
{ 43222, 10, -4 },
{ -6778, 10, -4 },
{ 43222, 10, -4 },
{ -1778, 10, -4 },
{ 13222, 10, -4 },
{ 5311, 10, -3 },
{ 39171, 10, -4 },
{ -6778, 10, -4 },
{ 8222, 10, -4 },
{ 55172, 10, -4 },
{ -1778, 10, -4 },
{ 60552, 10, -4 },
{ 58222, 10, -4 },
{ 64677, 10, -4 },
{ 70058, 10, -4 },
{ 7212, 10, -3 },
{ -38292, 10, -4 },
{ -33233, 10, -4 },
{ -24465, 10, -4 },
{ -24465, 10, -4 },
{ -33233, 10, -4 },
{ -44843, 10, -4 },
{ -51746, 10, -4 },
{ -19878, 10, -4 },
{ -27978, 10, -4 },
{ 1322, 10, -4 },
{ -22978, 10, -4 },
{ -11527, 10, -4 },
{ -11527, 10, -4 },
{ -15952, 10, -4 },
{ -22854, 10, -4 },
{ 11322, 10, -4 },
{ 2972, 10, -4 },
{ 2972, 10, -4 },
{ -4878, 10, -4 },
{ -7212, 10, -3 },
{ -6282, 10, -3 },
{ -7212, 10, -3 },
{ -6282, 10, -3 },
{ -11527, 10, -4 },
{ -11527, 10, -4 },
{ 29422, 10, -4 },
{ 5122, 10, -4 },
{ -35688, 10, -4 },
{ 22396, 10, -4 },
{ 29299, 10, -4 },
{ -52079, 10, -4 },
{ 17972, 10, -4 },
{ 17972, 10, -4 },
{ 34422, 10, -4 },
{ -29658, 10, -4 },
{ 31322, 10, -4 },
{ 44048, 10, -4 },
{ 37146, 10, -4 },
{ -60455, 10, -4 },
{ 26322, 10, -4 },
{ -41716, 10, -4 },
{ 37146, 10, -4 },
{ 44048, 10, -4 },
{ -57114, 10, -4 },
{ 37396, 10, -4 },
{ 44299, 10, -4 },
{ -4878, 10, -4 },
{ 19422, 10, -4 },
{ 33104, 10, -4 },
{ -12978, 10, -4 },
{ 11322, 10, -4 },
{ -4878, 10, -4 },
{ 4422, 10, -4 },
{ -19878, 10, -4 },
{ -19878, 10, -4 },
{ 45872, 10, -4 },
{ -4878, 10, -4 },
{ 59274, 10, -4 },
{ 65955, 10, -4 },
{ 74672, 10, -4 },
{ 78013, 10, -4 },
{ 71322, 10, -4 },
{ 71322, 10, -4 },
{ 56322, 10, -4 },
{ 47022, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
21,
21,
31,
32,
38,
38,
41,
42,
42,
43,
45,
49,
50,
53,
54,
54,
55,
60,
60,
61,
62,
63,
63,
65,
66,
67,
69,
71,
72
},
aid2 {
44,
45,
64,
67,
33,
34,
42,
44,
46,
45,
49,
47,
53,
55,
56,
57,
61,
62,
57,
63,
64,
65,
66,
67,
69,
68,
68,
71,
72,
73,
73
}
}
}
}
}
},
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 { 201, 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 16
},
{
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-[[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis(3-guanidinopro
pyl)-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-he
xazaspiro[3.17]henicosan-2-yl]methyl]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-[[(7S,10S,13S,16S,19S)-7,10-bis[3-(diaminomethylideneami
no)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-16-(phenylme
thyl)-5,8,11,14,17,20-hexazaspiro[3.17]heneicosan-2-yl]methyl]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-[[(7S,10S,13S,16S,19S
)-16-benzyl-7,10-bis[3-(diaminomethylideneamino)propyl]-13,19-bis(1H-in
dol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,8,11,14,17,20-hexazaspiro[3.17]henic
osan-2-yl]methyl]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-[[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis[3-(diaminometh
ylideneamino)propyl]-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaoxo-5,
8,11,14,17,20-hexazaspiro[3.17]henicosan-2-yl]methyl]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-[[bis(azanyl)methylideneamino
]methyl]-7-[3-[bis(azanyl)methylideneamino]propyl]-13,19-bis(1H-indol-3-ylmeth
yl)-6,9,12,15,18,21-hexakis(oxidanylidene)-16-(phenylmethyl)-5,8,11,14,17,20-h
exazaspiro[3.17]henicosan-10-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-[[(7S,10S,13S,16S,19S)-16-benzyl-7,10-bis(3-guanidinopro
pyl)-13,19-bis(1H-indol-3-ylmethyl)-6,9,12,15,18,21-hexaketo-5,8,11,14,17,20-h
exazaspiro[3.17]heneicosan-2-yl]methyl]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/C50H65N17O6/c51-47(52)57-18-8-16-36-41(68)63-37(1
7-9-19-58-48(53)54)45(72)67-50(23-29(24-50)25-61-49(55)56)46(73)66-40(22-31-27
-60-35-15-7-5-13-33(31)35)44(71)64-38(20-28-10-2-1-3-11-28)42(69)65-39(43(70)6
2-36)21-30-26-59-34-14-6-4-12-32(30)34/h1-7,10-15,26-27,29,36-40,59-60H,8-9,16
-25H2,(H,62,70)(H,63,68)(H,64,71)(H,65,69)(H,66,73)(H,67,72)(H4,51,52,57)(H4,5
3,54,58)(H4,55,56,61)/t29?,36-,37-,38-,39-,40-,50?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JVRUKMMCNDQESX-AJJINXNLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -2, 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 "999.53037286"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C50H65N17O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1000.2"
},
{
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)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CNC7=CC=CC=C76)CN=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)CCCN=C(N)N)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CN
C7=CC=CC=C76)CN=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 "999.53037286"
}
},
count {
heavy-atom 73,
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
}
}
}