PC-Compounds ::= {
{
id {
id cid 58771437
},
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,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178
},
element {
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 19,
value 1
},
{
aid 20,
value 1
}
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
6,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
38,
39,
39,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
55,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
63,
64,
64,
64,
67,
67,
67,
68,
68,
68,
69,
69,
69,
70,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
73,
74,
74,
74,
75,
76,
77,
77,
78,
78,
79,
80,
81,
82,
83,
84,
84,
85,
85,
86,
86,
88,
89,
89,
89,
90,
90,
90
},
aid2 {
19,
20,
37,
38,
61,
65,
62,
66,
53,
54,
55,
56,
65,
66,
75,
76,
82,
83,
87,
29,
35,
37,
30,
36,
38,
29,
40,
30,
42,
39,
55,
121,
41,
56,
122,
53,
57,
67,
54,
58,
68,
59,
75,
149,
60,
76,
150,
79,
80,
81,
171,
172,
31,
91,
32,
92,
33,
93,
94,
34,
95,
96,
35,
97,
98,
36,
99,
100,
101,
102,
103,
104,
39,
41,
43,
105,
45,
47,
106,
44,
107,
46,
48,
108,
49,
50,
109,
51,
52,
110,
53,
111,
112,
54,
113,
114,
115,
116,
117,
118,
119,
120,
123,
124,
125,
126,
127,
128,
129,
130,
131,
132,
133,
134,
59,
60,
63,
65,
135,
64,
66,
136,
61,
137,
62,
138,
69,
139,
70,
140,
71,
72,
141,
73,
74,
142,
143,
144,
145,
146,
147,
148,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
77,
78,
79,
81,
80,
84,
82,
83,
87,
85,
86,
88,
169,
87,
89,
88,
90,
170,
173,
174,
175,
176,
177,
178
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
double,
double,
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,
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,
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,
double,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 29,
above 17,
top 19,
bottom 31,
below 91,
parity any,
type tetrahedral
},
tetrahedral {
center 30,
above 18,
top 20,
bottom 32,
below 92,
parity any,
type tetrahedral
},
tetrahedral {
center 39,
above 21,
top 37,
bottom 43,
below 105,
parity any,
type tetrahedral
},
tetrahedral {
center 40,
above 19,
top 45,
bottom 47,
below 106,
parity any,
type tetrahedral
},
tetrahedral {
center 41,
above 22,
top 38,
bottom 44,
below 107,
parity any,
type tetrahedral
},
tetrahedral {
center 42,
above 20,
top 46,
bottom 48,
below 108,
parity any,
type tetrahedral
},
tetrahedral {
center 57,
above 23,
top 63,
bottom 65,
below 135,
parity any,
type tetrahedral
},
tetrahedral {
center 58,
above 24,
top 64,
bottom 66,
below 136,
parity any,
type tetrahedral
},
tetrahedral {
center 59,
above 25,
top 55,
bottom 61,
below 137,
parity any,
type tetrahedral
},
tetrahedral {
center 60,
above 26,
top 56,
bottom 62,
below 138,
parity any,
type tetrahedral
},
tetrahedral {
center 61,
above 5,
top 59,
bottom 69,
below 139,
parity any,
type tetrahedral
},
tetrahedral {
center 62,
above 6,
top 60,
bottom 70,
below 140,
parity any,
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,
146,
147,
148,
149,
150,
151,
152,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168,
169,
170,
171,
172,
173,
174,
175,
176,
177,
178
},
conformers {
{
x {
{ 141133, 10, -4 },
{ 54496, 10, -4 },
{ 165909, 10, -4 },
{ 61167, 10, -4 },
{ 125841, 10, -4 },
{ 63279, 10, -4 },
{ 104329, 10, -4 },
{ 2, 10, 0 },
{ 161507, 10, -4 },
{ 8353, 10, -3 },
{ 108522, 10, -4 },
{ 54446, 10, -4 },
{ 126984, 10, -4 },
{ 92131, 10, -4 },
{ 118217, 10, -4 },
{ 153518, 10, -4 },
{ 150932, 10, -4 },
{ 44698, 10, -4 },
{ 136033, 10, -4 },
{ 44497, 10, -4 },
{ 152674, 10, -4 },
{ 6621, 10, -3 },
{ 109856, 10, -4 },
{ 36271, 10, -4 },
{ 144303, 10, -4 },
{ 83298, 10, -4 },
{ 118217, 10, -4 },
{ 153518, 10, -4 },
{ 140933, 10, -4 },
{ 39598, 10, -4 },
{ 137776, 10, -4 },
{ 29904, 10, -4 },
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{ 28988, 10, -4 },
{ 15387, 10, -3 },
{ 38112, 10, -4 },
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{ 54697, 10, -4 },
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{ 69872, 10, -4 },
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{ 29398, 10, -4 },
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{ 29173, 10, -4 },
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{ 27139, 10, -4 },
{ 22909, 10, -4 },
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{ 1569, 10, -2 },
{ 43163, 10, -4 },
{ 35067, 10, -4 },
{ 161739, 10, -4 },
{ 129196, 10, -4 },
{ 69804, 10, -4 },
{ 45597, 10, -4 },
{ 175757, 10, -4 },
{ 73677, 10, -4 },
{ 126267, 10, -4 },
{ 117772, 10, -4 },
{ 2947, 10, -3 },
{ 23199, 10, -4 },
{ 115729, 10, -4 },
{ 118097, 10, -4 },
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{ 38892, 10, -4 },
{ 47335, 10, -4 },
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{ 61248, 10, -4 },
{ 167892, 10, -4 },
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{ 179266, 10, -4 },
{ 180533, 10, -4 },
{ 179242, 10, -4 },
{ 17057, 10, -3 },
{ 78929, 10, -4 },
{ 85919, 10, -4 },
{ 80626, 10, -4 },
{ 71846, 10, -4 },
{ 63767, 10, -4 },
{ 6036, 10, -3 },
{ 119686, 10, -4 },
{ 42575, 10, -4 },
{ 149592, 10, -4 },
{ 80101, 10, -4 },
{ 130762, 10, -4 },
{ 60085, 10, -4 },
{ 133005, 10, -4 },
{ 5638, 10, -3 },
{ 98553, 10, -4 },
{ 94257, 10, -4 },
{ 101901, 10, -4 },
{ 27602, 10, -4 },
{ 31898, 10, -4 },
{ 39541, 10, -4 },
{ 149708, 10, -4 },
{ 83226, 10, -4 },
{ 142816, 10, -4 },
{ 137399, 10, -4 },
{ 130505, 10, -4 },
{ 61947, 10, -4 },
{ 53241, 10, -4 },
{ 54285, 10, -4 },
{ 123519, 10, -4 },
{ 130968, 10, -4 },
{ 135593, 10, -4 },
{ 137895, 10, -4 },
{ 13665, 10, -3 },
{ 12797, 10, -3 },
{ 61133, 10, -4 },
{ 68957, 10, -4 },
{ 64998, 10, -4 },
{ 54174, 10, -4 },
{ 46113, 10, -4 },
{ 42664, 10, -4 },
{ 862, 10, -2 },
{ 862, 10, -2 },
{ 1589, 10, -2 },
{ 153495, 10, -4 },
{ 129502, 10, -4 },
{ 13563, 10, -3 },
{ 141901, 10, -4 },
{ 94534, 10, -4 },
{ 100805, 10, -4 },
{ 106933, 10, -4 }
},
y {
{ 22452, 10, -4 },
{ -10416, 10, -4 },
{ 29722, 10, -4 },
{ 14528, 10, -4 },
{ 2864, 10, -4 },
{ -33662, 10, -4 },
{ 40436, 10, -4 },
{ -32506, 10, -4 },
{ 865, 10, -4 },
{ -4235, 10, -4 },
{ 2664, 10, -4 },
{ -48561, 10, -4 },
{ -9535, 10, -4 },
{ -9335, 10, -4 },
{ -44781, 10, -4 },
{ -45022, 10, -4 },
{ 39887, 10, -4 },
{ 7019, 10, -4 },
{ 31054, 10, -4 },
{ -103, 10, -2 },
{ 15764, 10, -4 },
{ -4035, 10, -4 },
{ 24752, 10, -4 },
{ -35938, 10, -4 },
{ -9335, 10, -4 },
{ -24234, 10, -4 },
{ -24781, 10, -4 },
{ -24539, 10, -4 },
{ 39772, 10, -4 },
{ -1583, 10, -4 },
{ 49198, 10, -4 },
{ 621, 10, -4 },
{ 55127, 10, -4 },
{ 1052, 10, -3 },
{ 49384, 10, -4 },
{ 14466, 10, -4 },
{ 31285, 10, -4 },
{ 6903, 10, -4 },
{ 22916, 10, -4 },
{ 30938, 10, -4 },
{ 5654, 10, -4 },
{ -18902, 10, -4 },
{ 21777, 10, -4 },
{ 13549, 10, -4 },
{ 3954, 10, -3 },
{ -18786, 10, -4 },
{ 22221, 10, -4 },
{ -2762, 10, -3 },
{ 12604, 10, -4 },
{ 29812, 10, -4 },
{ 1218, 10, -3 },
{ 22811, 10, -4 },
{ 3444, 10, -3 },
{ -28786, 10, -4 },
{ 5764, 10, -4 },
{ -9135, 10, -4 },
{ 17763, 10, -4 },
{ -33462, 10, -4 },
{ 664, 10, -4 },
{ -19134, 10, -4 },
{ 5564, 10, -4 },
{ -24034, 10, -4 },
{ 16573, 10, -4 },
{ -25599, 10, -4 },
{ 7764, 10, -4 },
{ -38562, 10, -4 },
{ 22052, 10, -4 },
{ -45567, 10, -4 },
{ 15493, 10, -4 },
{ -17854, 10, -4 },
{ 5375, 10, -4 },
{ 24576, 10, -4 },
{ -29184, 10, -4 },
{ -16317, 10, -4 },
{ -14435, 10, -4 },
{ -19334, 10, -4 },
{ -24434, 10, -4 },
{ -24434, 10, -4 },
{ -29781, 10, -4 },
{ -29781, 10, -4 },
{ -29572, 10, -4 },
{ -39781, 10, -4 },
{ -39781, 10, -4 },
{ -29572, 10, -4 },
{ -45127, 10, -4 },
{ -45127, 10, -4 },
{ -39989, 10, -4 },
{ -39989, 10, -4 },
{ -55127, 10, -4 },
{ -55127, 10, -4 },
{ 40356, 10, -4 },
{ -6551, 10, -4 },
{ 54536, 10, -4 },
{ 46622, 10, -4 },
{ 702, 10, -4 },
{ -5535, 10, -4 },
{ 59783, 10, -4 },
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{ -55055, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
15,
15,
27,
27,
29,
30,
39,
40,
41,
42,
57,
58,
59,
60,
61,
62,
77,
77,
78,
78,
80,
81,
82,
83,
84,
85,
86
},
aid2 {
82,
83,
79,
80,
31,
32,
43,
47,
44,
48,
63,
64,
25,
26,
69,
70,
79,
81,
80,
84,
83,
87,
85,
86,
88,
87,
88
}
}
}
}
}
},
charge 2,
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 { 303, 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 18
},
{
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 5
},
{
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 8
},
{
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 '00000371F07FFE00000000000000000000000000000162C000003040
80000000000000810000001E00140000000D3CE1980633CE83D00400A903A5F25E048208002420
00088881AD4CD88E663E84F5BB9739A8EEF71398E9C7BAC8308E40000140000A10008000028000
142000000000000000'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-amino-N1,N9-bis(3,10-diisopropyl-7,11,14-trimethyl-2,5,9
,12,15-pentaoxo-8-oxa-1,4,11-triaza-15-azoniabicyclo[14.3.0]nonadecan-6-yl)-4,
6-dimethyl-3-oxo-phenoxazine-1,9-dicarboxamide"
},
{
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-amino-4,6-dimethyl-3-oxo-N1,N9-bis[7,11,14-trimethyl-2,5
,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11-triaza-15-azoniabicyclo[14
.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide"
},
{
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-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,
14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11-triaza-15-
azoniabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide"
},
{
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-amino-4,6-dimethyl-3-oxo-1-N,9-N-bis[7,11,14-trimethyl-2
,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11-triaza-15-azoniabicyclo[
14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide"
},
{
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-azanyl-4,6-dimethyl-3-oxidanylidene-N1,N9-bis[7,11,14-tr
imethyl-2,5,9,12,15-pentakis(oxidanylidene)-3,10-di(propan-2-yl)-8-oxa-1,4,11-
triaza-15-azoniabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide"
},
{
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-amino-N,N
'-bis(3,10-diisopropyl-2,5,9,12,15-pentaketo-7,11,14-trimethyl-8-oxa-1,4,11-tr
iaza-15-azoniabicyclo[14.3.0]nonadecan-6-yl)-3-keto-4,6-dimethyl-phenoxazine-1
,9-dicarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C62H86N12O16/c1-27(2)44-59(82)71-23-17-19-38(71)7
3(86)32(10)25-40(75)69(15)50(29(5)6)61(84)88-35(13)46(57(80)65-44)67-55(78)37-
22-21-31(9)53-48(37)64-49-42(43(63)52(77)34(12)54(49)90-53)56(79)68-47-36(14)8
9-62(85)51(30(7)8)70(16)41(76)26-33(11)74(87)39-20-18-24-72(39)60(83)45(28(3)4
)66-58(47)81/h21-22,27-30,32-33,35-36,38-39,44-47,50-51H,17-20,23-26H2,1-16H3,
(H4-2,63,64,65,66,67,68,78,79,80,81)/p+2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ADUJVBRESFOZER-UHFFFAOYSA-P"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 39, 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 "1256.64412477"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C62H88N12O16+2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1257.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CC(=O)N(C(C(=O)OC(C(C(=O)NC(C(=O)N2CCCC2[N+]1=O)C(C)C)N
C(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CC([N+](=
O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C)C)C(C)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 "CC1CC(=O)N(C(C(=O)OC(C(C(=O)NC(C(=O)N2CCCC2[N+]1=O)C(C)C)N
C(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)NC6C(OC(=O)C(N(C(=O)CC([N+](=
O)C7CCCN7C(=O)C(NC6=O)C(C)C)C)C)C(C)C)C)N)C)C)C(C)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 { 355, 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 "1256.64412477"
}
},
count {
heavy-atom 90,
atom-chiral 12,
atom-chiral-def 0,
atom-chiral-undef 12,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}