PC-Compounds ::= {
{
id {
id cid 9787
},
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
},
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,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
7,
8,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
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,
26,
26,
26,
27,
27,
27,
28,
28,
28,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
45,
45,
45,
46,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
51,
52,
53,
53,
53,
54,
54,
54,
55,
55,
56,
56,
57,
57,
57,
58,
58,
58,
59,
59,
60,
60,
61,
61,
62,
62,
63,
63,
64,
64,
65,
66,
67,
67,
67,
68,
68,
68,
69,
69,
70,
70,
71,
71,
72,
72,
73,
74,
75,
75,
76,
76,
77,
77,
78,
78,
79,
79,
79,
80,
80,
80,
81,
82,
83,
84,
85,
86,
87,
87,
88,
88,
89,
89,
90,
90,
91,
92,
93,
93,
93,
94,
94
},
aid2 {
29,
39,
30,
40,
29,
117,
30,
118,
41,
42,
43,
44,
51,
52,
93,
169,
94,
170,
95,
171,
96,
172,
95,
96,
27,
35,
41,
28,
36,
42,
29,
33,
43,
30,
34,
44,
39,
51,
125,
40,
52,
126,
55,
57,
79,
56,
58,
80,
83,
85,
161,
84,
86,
162,
29,
31,
97,
30,
32,
98,
37,
99,
100,
38,
101,
102,
41,
45,
103,
42,
46,
104,
37,
105,
106,
38,
107,
108,
109,
110,
111,
112,
43,
47,
44,
48,
49,
113,
114,
50,
115,
116,
119,
120,
121,
122,
123,
124,
61,
63,
62,
64,
53,
54,
55,
59,
127,
56,
60,
128,
129,
130,
131,
132,
65,
67,
133,
66,
68,
134,
65,
135,
66,
136,
75,
137,
76,
138,
77,
139,
78,
140,
69,
70,
71,
141,
142,
72,
143,
144,
73,
87,
74,
88,
73,
85,
74,
86,
83,
84,
81,
145,
82,
146,
81,
147,
82,
148,
149,
150,
151,
152,
153,
154,
155,
156,
89,
90,
157,
158,
91,
159,
92,
160,
91,
163,
92,
164,
165,
166,
94,
95,
167,
96,
168
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 27,
above 17,
top 31,
bottom 29,
below 97,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 18,
top 32,
bottom 30,
below 98,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 1,
top 19,
bottom 3,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 2,
top 20,
bottom 4,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 19,
top 45,
bottom 41,
below 103,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 20,
top 46,
bottom 42,
below 104,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 39,
above 1,
top 21,
bottom 43,
below 47,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 2,
top 22,
bottom 44,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 53,
above 51,
top 55,
bottom 59,
below 127,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 52,
top 56,
bottom 60,
below 128,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 57,
above 23,
top 65,
bottom 67,
below 133,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 58,
above 24,
top 66,
bottom 68,
below 134,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 93,
above 11,
top 95,
bottom 94,
below 167,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 94,
above 12,
top 96,
bottom 93,
below 168,
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,
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
},
conformers {
{
x {
{ 143989, 10, -4 },
{ 28936, 10, -4 },
{ 133766, 10, -4 },
{ 18713, 10, -4 },
{ 145907, 10, -4 },
{ 30854, 10, -4 },
{ 16861, 10, -3 },
{ 53556, 10, -4 },
{ 153799, 10, -4 },
{ 38746, 10, -4 },
{ 158185, 10, -4 },
{ 166846, 10, -4 },
{ 140865, 10, -4 },
{ 184166, 10, -4 },
{ 149525, 10, -4 },
{ 175506, 10, -4 },
{ 13578, 10, -3 },
{ 20727, 10, -4 },
{ 152006, 10, -4 },
{ 36952, 10, -4 },
{ 162401, 10, -4 },
{ 47348, 10, -4 },
{ 189121, 10, -4 },
{ 74067, 10, -4 },
{ 199001, 10, -4 },
{ 83948, 10, -4 },
{ 134773, 10, -4 },
{ 1972, 10, -3 },
{ 142886, 10, -4 },
{ 27833, 10, -4 },
{ 125052, 10, -4 },
{ 9999, 10, -4 },
{ 153013, 10, -4 },
{ 37959, 10, -4 },
{ 126673, 10, -4 },
{ 1162, 10, -3 },
{ 120056, 10, -4 },
{ 5003, 10, -4 },
{ 153722, 10, -4 },
{ 38669, 10, -4 },
{ 1449, 10, -2 },
{ 29847, 10, -4 },
{ 158667, 10, -4 },
{ 43613, 10, -4 },
{ 162132, 10, -4 },
{ 47079, 10, -4 },
{ 151681, 10, -4 },
{ 36627, 10, -4 },
{ 163139, 10, -4 },
{ 48086, 10, -4 },
{ 16244, 10, -3 },
{ 47387, 10, -4 },
{ 171119, 10, -4 },
{ 56066, 10, -4 },
{ 18014, 10, -3 },
{ 65087, 10, -4 },
{ 18896, 10, -3 },
{ 73907, 10, -4 },
{ 1712, 10, -2 },
{ 56146, 10, -4 },
{ 155027, 10, -4 },
{ 39973, 10, -4 },
{ 172259, 10, -4 },
{ 57206, 10, -4 },
{ 1803, 10, -2 },
{ 65246, 10, -4 },
{ 19762, 10, -3 },
{ 82567, 10, -4 },
{ 1803, 10, -2 },
{ 65246, 10, -4 },
{ 19762, 10, -3 },
{ 82567, 10, -4 },
{ 18896, 10, -3 },
{ 73907, 10, -4 },
{ 156033, 10, -4 },
{ 4098, 10, -3 },
{ 173266, 10, -4 },
{ 58213, 10, -4 },
{ 197838, 10, -4 },
{ 82785, 10, -4 },
{ 165153, 10, -4 },
{ 501, 10, -2 },
{ 189121, 10, -4 },
{ 74067, 10, -4 },
{ 2038, 10, -2 },
{ 88746, 10, -4 },
{ 1712, 10, -2 },
{ 56146, 10, -4 },
{ 18014, 10, -3 },
{ 65087, 10, -4 },
{ 171119, 10, -4 },
{ 56066, 10, -4 },
{ 158185, 10, -4 },
{ 166846, 10, -4 },
{ 149525, 10, -4 },
{ 175506, 10, -4 },
{ 142525, 10, -4 },
{ 27472, 10, -4 },
{ 119394, 10, -4 },
{ 126979, 10, -4 },
{ 4341, 10, -4 },
{ 11926, 10, -4 },
{ 158043, 10, -4 },
{ 42989, 10, -4 },
{ 129741, 10, -4 },
{ 121638, 10, -4 },
{ 14688, 10, -4 },
{ 6584, 10, -4 },
{ 115888, 10, -4 },
{ 115053, 10, -4 },
{ 835, 10, -4 },
{ 0, 10, 0 },
{ 163655, 10, -4 },
{ 168316, 10, -4 },
{ 48602, 10, -4 },
{ 53262, 10, -4 },
{ 133142, 10, -4 },
{ 18089, 10, -4 },
{ 145611, 10, -4 },
{ 150415, 10, -4 },
{ 15775, 10, -3 },
{ 30558, 10, -4 },
{ 35362, 10, -4 },
{ 42697, 10, -4 },
{ 167759, 10, -4 },
{ 52706, 10, -4 },
{ 171108, 10, -4 },
{ 56054, 10, -4 },
{ 18415, 10, -3 },
{ 176167, 10, -4 },
{ 69097, 10, -4 },
{ 61114, 10, -4 },
{ 196354, 10, -4 },
{ 81301, 10, -4 },
{ 165867, 10, -4 },
{ 50813, 10, -4 },
{ 149372, 10, -4 },
{ 34319, 10, -4 },
{ 177289, 10, -4 },
{ 62236, 10, -4 },
{ 203726, 10, -4 },
{ 199741, 10, -4 },
{ 88673, 10, -4 },
{ 84688, 10, -4 },
{ 151004, 10, -4 },
{ 3595, 10, -3 },
{ 17892, 10, -3 },
{ 63867, 10, -4 },
{ 200876, 10, -4 },
{ 203243, 10, -4 },
{ 1948, 10, -2 },
{ 85823, 10, -4 },
{ 8819, 10, -3 },
{ 79747, 10, -4 },
{ 165777, 10, -4 },
{ 50724, 10, -4 },
{ 209978, 10, -4 },
{ 94925, 10, -4 },
{ 165867, 10, -4 },
{ 50813, 10, -4 },
{ 201861, 10, -4 },
{ 86808, 10, -4 },
{ 180164, 10, -4 },
{ 65111, 10, -4 },
{ 165738, 10, -4 },
{ 50685, 10, -4 },
{ 163555, 10, -4 },
{ 172215, 10, -4 },
{ 152816, 10, -4 },
{ 172215, 10, -4 },
{ 135496, 10, -4 },
{ 189536, 10, -4 }
},
y {
{ 12566, 10, -3 },
{ 99995, 10, -4 },
{ 131436, 10, -4 },
{ 105772, 10, -4 },
{ 165387, 10, -4 },
{ 139722, 10, -4 },
{ 133329, 10, -4 },
{ 107665, 10, -4 },
{ 103639, 10, -4 },
{ 77974, 10, -4 },
{ 31, 10, -2 },
{ 281, 10, -2 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 31, 10, -2 },
{ 151335, 10, -4 },
{ 125671, 10, -4 },
{ 139642, 10, -4 },
{ 113977, 10, -4 },
{ 118672, 10, -4 },
{ 93008, 10, -4 },
{ 103636, 10, -4 },
{ 77972, 10, -4 },
{ 61735, 10, -4 },
{ 3607, 10, -3 },
{ 141386, 10, -4 },
{ 115721, 10, -4 },
{ 135539, 10, -4 },
{ 109875, 10, -4 },
{ 139307, 10, -4 },
{ 113642, 10, -4 },
{ 149591, 10, -4 },
{ 123926, 10, -4 },
{ 155319, 10, -4 },
{ 129655, 10, -4 },
{ 147901, 10, -4 },
{ 122236, 10, -4 },
{ 123639, 10, -4 },
{ 97974, 10, -4 },
{ 155437, 10, -4 },
{ 129773, 10, -4 },
{ 132262, 10, -4 },
{ 106598, 10, -4 },
{ 153693, 10, -4 },
{ 128029, 10, -4 },
{ 113849, 10, -4 },
{ 88185, 10, -4 },
{ 163642, 10, -4 },
{ 137978, 10, -4 },
{ 108672, 10, -4 },
{ 83008, 10, -4 },
{ 103706, 10, -4 },
{ 78041, 10, -4 },
{ 108914, 10, -4 },
{ 8325, 10, -3 },
{ 93221, 10, -4 },
{ 67557, 10, -4 },
{ 9329, 10, -3 },
{ 67625, 10, -4 },
{ 169489, 10, -4 },
{ 143825, 10, -4 },
{ 167745, 10, -4 },
{ 142081, 10, -4 },
{ 88221, 10, -4 },
{ 62557, 10, -4 },
{ 88221, 10, -4 },
{ 62557, 10, -4 },
{ 78221, 10, -4 },
{ 52557, 10, -4 },
{ 78221, 10, -4 },
{ 52557, 10, -4 },
{ 73221, 10, -4 },
{ 47557, 10, -4 },
{ 179438, 10, -4 },
{ 153774, 10, -4 },
{ 177694, 10, -4 },
{ 15203, 10, -3 },
{ 108536, 10, -4 },
{ 82872, 10, -4 },
{ 183541, 10, -4 },
{ 157877, 10, -4 },
{ 62806, 10, -4 },
{ 37142, 10, -4 },
{ 70438, 10, -4 },
{ 44773, 10, -4 },
{ 73153, 10, -4 },
{ 47488, 10, -4 },
{ 57528, 10, -4 },
{ 31864, 10, -4 },
{ 62737, 10, -4 },
{ 37072, 10, -4 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 131, 10, -2 },
{ 144873, 10, -4 },
{ 119209, 10, -4 },
{ 136771, 10, -4 },
{ 133414, 10, -4 },
{ 111107, 10, -4 },
{ 107749, 10, -4 },
{ 145966, 10, -4 },
{ 120302, 10, -4 },
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style {
annotation {
aromatic,
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aromatic,
aromatic,
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wedge-up,
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aromatic,
aromatic,
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aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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},
aid1 {
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25,
26,
26,
27,
28,
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33,
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aid2 {
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11,
12
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
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source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 135, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
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release "2021.10.14"
},
value ival 18
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
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version "3.4.8.18",
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source "Xemistry GmbH",
release "2021.10.14"
},
value ival 10
},
{
urn {
label "Count",
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datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 11
},
{
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 '00000371F07FFE00000000000000000000000000000162C58B163C78
C1830000000058C1FE00001E00100800000D3CE19E063EC8F3C99600A80335F75C028280203102
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},
{
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 "(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-
dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetra
hydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2,3-dihydroxybutanedioi
c acid"
},
{
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 "(6aR,9R)-N-[(1S,2S,4R,7S)-2-hydroxy-4-methyl-5,8-dioxo-7-(
phenylmethyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8
,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2,3-dihydroxybu
tanedioic acid"
},
{
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 "(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-dioxo-3-oxa-6,9-diazat
ricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetrahydr
o-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2,3-di
hydroxybutanedioic acid"
},
{
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 "(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-4-methyl-5,8-
dioxo-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetra
hydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2,3-dihydroxybutanedioi
c acid"
},
{
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 "(6aR,9R)-7-methyl-N-[(1S,2S,4R,7S)-4-methyl-2-oxidanyl-5,8
-bis(oxidanylidene)-7-(phenylmethyl)-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodeca
n-4-yl]-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2
,3-bis(oxidanyl)butanedioic acid"
},
{
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 "(6aR,9R)-N-[(1S,2S,4R,7S)-7-benzyl-2-hydroxy-5,8-diketo-4-
methyl-3-oxa-6,9-diazatricyclo[7.3.0.02,6]dodecan-4-yl]-7-methyl-6,6a,8,9-tetr
ahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide;(2R,3R)-2,3-dihydroxysuccinic
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/2C33H35N5O5.C4H6O6/c2*1-32(35-29(39)21-15-23-22-1
0-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19
)30(40)37-13-7-12-27(37)33(38,42)43-32;5-1(3(7)8)2(6)4(9)10/h2*3-6,8-11,15,17,
21,25-27,34,42H,7,12-14,16,18H2,1-2H3,(H,35,39);1-2,5-6H,(H,7,8)(H,9,10)/t2*21
-,25-,26+,27+,32-,33+;1-,2-/m111/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "CJMJLDQKTOJACI-BGQAIRJTSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1312.54407637"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C70H76N10O16"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "1313.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(=O)C5CN(C
6CC7=CNC8=CC=CC(=C78)C6=C5)C.CC1(C(=O)N2C(C(=O)N3CCCC3C2(O1)O)CC4=CC=CC=C4)NC(
=O)C5CN(C6CC7=CNC8=CC=CC(=C78)C6=C5)C.C(C(C(=O)O)O)(C(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC
=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C78)C6=C5)C.C[C@@]1(C(=O)N2[C@H](C(=
O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@H]5CN([C@@H]6CC7=CNC8=CC=CC(=C7
8)C6=C5)C.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O"
},
{
urn {
label "Topological",
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datatype double,
implementation "E_TPSA",
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source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 352, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
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},
value sval "1312.54407637"
}
},
count {
heavy-atom 96,
atom-chiral 14,
atom-chiral-def 14,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}