PC-Compounds ::= {
{
id {
id cid 56841949
},
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
},
element {
cl,
cl,
p,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
8,
8,
9,
10,
11,
11,
12,
13,
13,
14,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
33,
33,
34,
34,
34,
35,
36,
36,
37,
37,
38,
38,
38,
39,
40,
40,
41,
41,
41,
42,
44,
44,
45,
46,
46,
46,
47,
48,
48,
49,
50,
50,
50,
51,
52,
52,
52,
53,
54,
54,
54,
55,
55,
55,
56,
56,
56,
58,
58,
58,
59,
59,
60,
60,
60,
61,
61,
62,
62,
63,
63,
63,
64,
64,
65,
65,
66,
66,
67,
68,
68,
68,
69,
69,
70,
70,
71,
71,
71,
72,
72,
72,
73,
73,
74,
75,
75,
75,
76,
76,
76,
77,
77,
78,
78,
78,
79,
79,
79,
80,
80,
81,
81,
82,
82,
82,
83,
83,
83,
84,
85,
87
},
aid2 {
80,
81,
14,
15,
21,
22,
35,
51,
33,
102,
43,
56,
43,
45,
58,
47,
51,
57,
71,
57,
62,
134,
77,
86,
30,
37,
41,
32,
39,
47,
53,
67,
124,
61,
64,
65,
78,
79,
75,
148,
24,
82,
83,
25,
165,
84,
84,
87,
85,
87,
86,
167,
168,
30,
32,
34,
36,
31,
88,
35,
38,
40,
33,
89,
35,
43,
37,
90,
91,
92,
39,
44,
93,
94,
46,
95,
96,
45,
42,
97,
42,
98,
99,
100,
49,
101,
48,
103,
104,
105,
106,
49,
50,
107,
52,
53,
57,
55,
54,
108,
109,
59,
60,
61,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
63,
66,
62,
120,
121,
122,
123,
64,
68,
65,
125,
126,
127,
128,
129,
130,
67,
69,
70,
72,
131,
132,
73,
133,
74,
135,
136,
137,
138,
139,
140,
141,
74,
142,
143,
76,
144,
145,
77,
146,
147,
149,
150,
80,
151,
152,
81,
153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
85,
86,
166
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
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,
double,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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,
double,
double,
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
}
},
stereo {
tetrahedral {
center 3,
above 14,
top 15,
bottom 21,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 29,
above 30,
top 32,
bottom 34,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 17,
top 31,
bottom 29,
below 88,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 30,
top 35,
bottom 38,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 18,
top 33,
bottom 29,
below 89,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 5,
top 32,
bottom 35,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 4,
top 33,
bottom 31,
below 92,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 50,
above 48,
top 52,
bottom 53,
below 57,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 54,
above 52,
top 61,
bottom 60,
below 110,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 62,
above 13,
top 60,
bottom 64,
below 68,
parity clockwise,
type tetrahedral
},
planar {
left 25,
ltop -1,
lbottom 24,
right 84,
rtop 85,
rbottom 26,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 110835, 10, -4 },
{ 140835, 10, -4 },
{ 140835, 10, -4 },
{ 116653, 10, -4 },
{ 129327, 10, -4 },
{ 136759, 10, -4 },
{ 13468, 10, -3 },
{ 13633, 10, -3 },
{ 139242, 10, -4 },
{ 129524, 10, -4 },
{ 110097, 10, -4 },
{ 118228, 10, -4 },
{ 172449, 10, -4 },
{ 149495, 10, -4 },
{ 145835, 10, -4 },
{ 37921, 10, -4 },
{ 92388, 10, -4 },
{ 123183, 10, -4 },
{ 112823, 10, -4 },
{ 150097, 10, -4 },
{ 135835, 10, -4 },
{ 132175, 10, -4 },
{ 12039, 10, -4 },
{ 2155, 10, -3 },
{ 28981, 10, -4 },
{ 41582, 10, -4 },
{ 54672, 10, -4 },
{ 55242, 10, -4 },
{ 107786, 10, -4 },
{ 101531, 10, -4 },
{ 104419, 10, -4 },
{ 116928, 10, -4 },
{ 119817, 10, -4 },
{ 103935, 10, -4 },
{ 113562, 10, -4 },
{ 111152, 10, -4 },
{ 895, 10, -2 },
{ 10751, 10, -3 },
{ 120295, 10, -4 },
{ 98165, 10, -4 },
{ 86134, 10, -4 },
{ 89022, 10, -4 },
{ 127248, 10, -4 },
{ 108263, 10, -4 },
{ 126549, 10, -4 },
{ 100818, 10, -4 },
{ 133086, 10, -4 },
{ 123661, 10, -4 },
{ 114518, 10, -4 },
{ 127407, 10, -4 },
{ 119743, 10, -4 },
{ 136678, 10, -4 },
{ 122712, 10, -4 },
{ 146189, 10, -4 },
{ 113052, 10, -4 },
{ 14419, 10, -3 },
{ 118577, 10, -4 },
{ 143022, 10, -4 },
{ 124791, 10, -4 },
{ 156245, 10, -4 },
{ 151488, 10, -4 },
{ 162938, 10, -4 },
{ 132671, 10, -4 },
{ 159947, 10, -4 },
{ 142665, 10, -4 },
{ 116169, 10, -4 },
{ 108788, 10, -4 },
{ 17037, 10, -3 },
{ 114164, 10, -4 },
{ 98889, 10, -4 },
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{ 17988, 10, -3 },
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{ 120835, 10, -4 },
{ 135835, 10, -4 },
{ 4608, 10, -4 },
{ 996, 10, -3 },
{ 38492, 10, -4 },
{ 46582, 10, -4 },
{ 46582, 10, -4 },
{ 51582, 10, -4 },
{ 98904, 10, -4 },
{ 125243, 10, -4 },
{ 109697, 10, -4 },
{ 101523, 10, -4 },
{ 119627, 10, -4 },
{ 87168, 10, -4 },
{ 83675, 10, -4 },
{ 111327, 10, -4 },
{ 112984, 10, -4 },
{ 100081, 10, -4 },
{ 82317, 10, -4 },
{ 80659, 10, -4 },
{ 84874, 10, -4 },
{ 102199, 10, -4 },
{ 130616, 10, -4 },
{ 96211, 10, -4 },
{ 9667, 10, -3 },
{ 105426, 10, -4 },
{ 135408, 10, -4 },
{ 112602, 10, -4 },
{ 132805, 10, -4 },
{ 140205, 10, -4 },
{ 151422, 10, -4 },
{ 108444, 10, -4 },
{ 108903, 10, -4 },
{ 117659, 10, -4 },
{ 140042, 10, -4 },
{ 148798, 10, -4 },
{ 148339, 10, -4 },
{ 147629, 10, -4 },
{ 14717, 10, -3 },
{ 138414, 10, -4 },
{ 15414, 10, -3 },
{ 161589, 10, -4 },
{ 155583, 10, -4 },
{ 157123, 10, -4 },
{ 106623, 10, -4 },
{ 134656, 10, -4 },
{ 127613, 10, -4 },
{ 166108, 10, -4 },
{ 160397, 10, -4 },
{ 147961, 10, -4 },
{ 141095, 10, -4 },
{ 165484, 10, -4 },
{ 173281, 10, -4 },
{ 118816, 10, -4 },
{ 173738, 10, -4 },
{ 94333, 10, -4 },
{ 98356, 10, -4 },
{ 95793, 10, -4 },
{ 104178, 10, -4 },
{ 181796, 10, -4 },
{ 185777, 10, -4 },
{ 177964, 10, -4 },
{ 103067, 10, -4 },
{ 90744, 10, -4 },
{ 130054, 10, -4 },
{ 126069, 10, -4 },
{ 14482, 10, -3 },
{ 13685, 10, -3 },
{ 126806, 10, -4 },
{ 155601, 10, -4 },
{ 151616, 10, -4 },
{ 126912, 10, -4 },
{ 120009, 10, -4 },
{ 145585, 10, -4 },
{ 145585, 10, -4 },
{ 119759, 10, -4 },
{ 126661, 10, -4 },
{ 131086, 10, -4 },
{ 131086, 10, -4 },
{ 459, 10, -4 },
{ 0, 10, 0 },
{ 8756, 10, -4 },
{ 16024, 10, -4 },
{ 8671, 10, -4 },
{ 3895, 10, -4 },
{ 22839, 10, -4 },
{ 55226, 10, -4 },
{ 55242, 10, -4 },
{ 60611, 10, -4 }
},
y {
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 34641, 10, -4 },
{ 100988, 10, -4 },
{ 120535, 10, -4 },
{ 113844, 10, -4 },
{ 104063, 10, -4 },
{ 147038, 10, -4 },
{ 126793, 10, -4 },
{ 89398, 10, -4 },
{ 167883, 10, -4 },
{ 15259, 10, -3 },
{ 175759, 10, -4 },
{ 39641, 10, -4 },
{ 25981, 10, -4 },
{ 119768, 10, -4 },
{ 123275, 10, -4 },
{ 133281, 10, -4 },
{ 175094, 10, -4 },
{ 185006, 10, -4 },
{ 25981, 10, -4 },
{ 39641, 10, -4 },
{ 98379, 10, -4 },
{ 95289, 10, -4 },
{ 10198, 10, -3 },
{ 8938, 10, -3 },
{ 9889, 10, -3 },
{ 119768, 10, -4 },
{ 128278, 10, -4 },
{ 121332, 10, -4 },
{ 112442, 10, -4 },
{ 126335, 10, -4 },
{ 117445, 10, -4 },
{ 138634, 10, -4 },
{ 110499, 10, -4 },
{ 144114, 10, -4 },
{ 132165, 10, -4 },
{ 102932, 10, -4 },
{ 142171, 10, -4 },
{ 105496, 10, -4 },
{ 116329, 10, -4 },
{ 107439, 10, -4 },
{ 110754, 10, -4 },
{ 153004, 10, -4 },
{ 149117, 10, -4 },
{ 955, 10, -2 },
{ 134673, 10, -4 },
{ 158007, 10, -4 },
{ 15995, 10, -3 },
{ 167278, 10, -4 },
{ 91478, 10, -4 },
{ 163532, 10, -4 },
{ 176108, 10, -4 },
{ 166622, 10, -4 },
{ 84046, 10, -4 },
{ 107153, 10, -4 },
{ 162584, 10, -4 },
{ 154469, 10, -4 },
{ 185889, 10, -4 },
{ 164989, 10, -4 },
{ 175103, 10, -4 },
{ 172669, 10, -4 },
{ 192046, 10, -4 },
{ 182407, 10, -4 },
{ 191697, 10, -4 },
{ 190837, 10, -4 },
{ 184179, 10, -4 },
{ 165978, 10, -4 },
{ 200996, 10, -4 },
{ 187218, 10, -4 },
{ 163188, 10, -4 },
{ 169068, 10, -4 },
{ 204263, 10, -4 },
{ 197328, 10, -4 },
{ 49641, 10, -4 },
{ 54641, 10, -4 },
{ 49641, 10, -4 },
{ 25981, 10, -4 },
{ 1732, 10, -3 },
{ 1732, 10, -3 },
{ 866, 10, -3 },
{ 91688, 10, -4 },
{ 108161, 10, -4 },
{ 9889, 10, -3 },
{ 104768, 10, -4 },
{ 114768, 10, -4 },
{ 8938, 10, -3 },
{ 129416, 10, -4 },
{ 124567, 10, -4 },
{ 140921, 10, -4 },
{ 144346, 10, -4 },
{ 10921, 10, -3 },
{ 137909, 10, -4 },
{ 130039, 10, -4 },
{ 98046, 10, -4 },
{ 105842, 10, -4 },
{ 99599, 10, -4 },
{ 121215, 10, -4 },
{ 113418, 10, -4 },
{ 102832, 10, -4 },
{ 154293, 10, -4 },
{ 1266, 10, -2 },
{ 99649, 10, -4 },
{ 90893, 10, -4 },
{ 91352, 10, -4 },
{ 140421, 10, -4 },
{ 165846, 10, -4 },
{ 158691, 10, -4 },
{ 158433, 10, -4 },
{ 159924, 10, -4 },
{ 88195, 10, -4 },
{ 79439, 10, -4 },
{ 79898, 10, -4 },
{ 102545, 10, -4 },
{ 103004, 10, -4 },
{ 11176, 10, -3 },
{ 150321, 10, -4 },
{ 159077, 10, -4 },
{ 158618, 10, -4 },
{ 159157, 10, -4 },
{ 161846, 10, -4 },
{ 170447, 10, -4 },
{ 17769, 10, -3 },
{ 175105, 10, -4 },
{ 19792, 10, -3 },
{ 195632, 10, -4 },
{ 183105, 10, -4 },
{ 188591, 10, -4 },
{ 194921, 10, -4 },
{ 197695, 10, -4 },
{ 162161, 10, -4 },
{ 160503, 10, -4 },
{ 205095, 10, -4 },
{ 181824, 10, -4 },
{ 183013, 10, -4 },
{ 168663, 10, -4 },
{ 160278, 10, -4 },
{ 157714, 10, -4 },
{ 163171, 10, -4 },
{ 170984, 10, -4 },
{ 174964, 10, -4 },
{ 210331, 10, -4 },
{ 199216, 10, -4 },
{ 55467, 10, -4 },
{ 48564, 10, -4 },
{ 5939, 10, -3 },
{ 5939, 10, -3 },
{ 36541, 10, -4 },
{ 48564, 10, -4 },
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{ 32087, 10, -4 },
{ 28101, 10, -4 },
{ 13335, 10, -4 },
{ 21306, 10, -4 },
{ 11215, 10, -4 },
{ 152, 10, -2 },
{ 12646, 10, -4 },
{ 4675, 10, -4 },
{ 96295, 10, -4 },
{ 87539, 10, -4 },
{ 8708, 10, -3 },
{ 10945, 10, -3 },
{ 114225, 10, -4 },
{ 106872, 10, -4 },
{ 89224, 10, -4 },
{ 84364, 10, -4 },
{ 125968, 10, -4 },
{ 116668, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
wedge-down,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
19,
19,
29,
30,
31,
32,
33,
35,
36,
36,
39,
44,
45,
48,
50,
53,
54,
59,
62,
66,
66,
67,
69,
70,
73
},
aid2 {
21,
53,
67,
34,
88,
38,
89,
5,
4,
39,
44,
45,
49,
48,
49,
57,
59,
110,
66,
13,
67,
69,
70,
73,
74,
74
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.02.08"
},
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 { 226, 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 20
},
{
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 6
},
{
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 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 "2021.05.07"
},
value binary '00000371F07FFC02060000000000000000000000000162C588003C78
C102000000005881F400001E02188820000F7FE19E4633CEF3CB9710A84327F3FC828288212122
2008B9A17D6C980F26FEC4F59BC7702867F611DBE807FAD9F39FC0000140000A1000D080068408
14A000000000000000'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 "N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-
2-amine;(5Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide;methyl
(1R,9R,10S,11R,12R,19R)-11-acetoxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hydr
oxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),
5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-6-methoxy-8,16-diazapentacyclo[10.6.1
.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate"
},
{
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 "(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,
17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.
05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-6-methoxy-8,16-d
iazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carbox
ylic acid methyl
ester;N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphorinan-2-amine;(5Z
)-5-(dimethylaminohydrazinylidene)-4-imidazolecarboxamide"
},
{
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 "N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;(5Z)-5-(dimethylaminohydrazinylidene
)imidazole-4-carboxamide;methyl
(1R,9R,10S,11R,12R,19R)-11-acetylox
y-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methox
ycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonade
ca-4(12),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-6-methoxy-8,16-diazapentacyc
lo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,
13-tetraene-10-carboxylate"
},
{
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 "N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-
2-amine;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide;methyl
(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-17-hy
droxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12
),5,7,9-tetraen-13-yl]-8-formyl-10-hydroxy-6-methoxy-8,16-diazapentacyclo[10.6
.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate"
},
{
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 "N,N-bis(2-chloroethyl)-2-oxidanylidene-1,3,2lambda5-oxazap
hosphinan-2-amine;(5Z)-5-(dimethylaminohydrazinylidene)imidazole-4-carboxamide
;methyl
(1R,9R,10S,11R,12R,19R)-11-acetyloxy-12-ethyl-5-[(13S,15R,17S)-17-ethyl-13-me
thoxycarbonyl-17-oxidanyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(1
2),5,7,9-tetraen-13-yl]-8-methanoyl-6-methoxy-10-oxidanyl-8,16-diazapentacyclo
[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylate"
},
{
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 "(1R,9R,10S,11R,12R,19R)-11-acetoxy-5-[(13S,15R,17S)-13-car
bomethoxy-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca
-4(12),5,7,9-tetraen-13-yl]-12-ethyl-8-formyl-10-hydroxy-6-methoxy-8,16-diazap
entacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,13-tetraene-10-carboxylic
acid methyl
ester;bis(2-chloroethyl)-(2-keto-1,3,2lambda5-oxazaphosphorinan-2-yl)amine;(5
Z)-5-(dimethylaminohydrazono)imidazole-4-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C46H56N4O10.C7H15Cl2N2O2P.C6H10N6O/c1-7-42(55)22-
28-23-45(40(53)58-5,36-30(16-20-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-15
-14-31-34(35(32)57-4)50(26-51)38-44(31)18-21-49-19-11-17-43(8-2,37(44)49)39(60
-27(3)52)46(38,56)41(54)59-6;8-2-5-11(6-3-9)14(12)10-4-1-7-13-14;1-12(2)11-10-
6-4(5(7)13)8-3-9-6/h9-15,17,26,28,37-39,47,55-56H,7-8,16,18-25H2,1-6H3;1-7H2,(
H,10,12);3,11H,1-2H3,(H2,7,13)/b;;10-6-/t28-,37-,38+,39+,42-,43+,44+,45-,46-;;
/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VDYDXUCKOKWLSV-DDCYWINGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1266.5160731"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C59H81Cl2N12O13P"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "1268.2"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC1(CC2CC(C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C6=C(C=C5)C7
8CCN9C7C(C=CC9)(C(C(C8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.CN(C)NN=C1C(=NC
=N1)C(=O)N.C1CNP(=O)(OC1)N(CCCl)CCCl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(
C6=C(C=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(
=O)C)CC)OC)C(=O)OC)O.CN(C)N/N=C\1/C(=NC=N1)C(=O)N.C1CNP(=O)(OC1)N(CCCl)CCCl"
},
{
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 { 308, 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 "1266.5160731"
}
},
count {
heavy-atom 87,
atom-chiral 10,
atom-chiral-def 9,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}