PC-Compounds ::= {
{
id {
id cid 56841832
},
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,
179,
180,
181,
182,
183,
184,
185,
186,
187,
188,
189,
190,
191,
192,
193,
194,
195,
196,
197,
198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
211,
212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
230,
231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
241,
242,
243,
244,
245,
246,
247,
248,
249,
250,
251,
252,
253,
254,
255,
256,
257,
258,
259,
260,
261,
262,
263,
264,
265,
266,
267,
268,
269,
270,
271,
272,
273,
274,
275,
276,
277,
278,
279,
280,
281,
282,
283,
284,
285,
286,
287,
288,
289,
290,
291,
292,
293,
294,
295,
296,
297,
298,
299,
300,
301,
302,
303,
304,
305,
306,
307,
308,
309,
310,
311,
312,
313,
314,
315,
316,
317,
318,
319,
320,
321,
322,
323,
324,
325,
326,
327,
328,
329,
330,
331,
332,
333,
334,
335,
336,
337,
338,
339,
340,
341,
342,
343,
344,
345,
346,
347,
348,
349,
350
},
element {
cl,
s,
s,
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
n,
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,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
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 4,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
28,
28,
29,
30,
31,
31,
32,
33,
34,
35,
36,
37,
38,
39,
39,
39,
40,
40,
40,
41,
41,
41,
42,
42,
42,
43,
43,
43,
44,
44,
44,
45,
45,
45,
46,
46,
47,
47,
47,
48,
48,
48,
49,
49,
50,
50,
50,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
54,
55,
55,
55,
57,
57,
57,
58,
58,
58,
59,
59,
59,
60,
60,
61,
61,
62,
62,
62,
63,
63,
63,
64,
64,
65,
66,
66,
67,
67,
68,
68,
68,
69,
69,
69,
69,
70,
70,
71,
71,
71,
72,
72,
73,
73,
74,
74,
74,
75,
76,
76,
77,
77,
78,
78,
78,
79,
80,
80,
81,
81,
81,
82,
84,
84,
85,
86,
86,
86,
87,
88,
88,
89,
90,
90,
90,
91,
92,
92,
92,
93,
94,
94,
94,
95,
95,
95,
96,
96,
96,
98,
98,
98,
99,
99,
100,
100,
100,
101,
101,
102,
102,
103,
103,
103,
104,
104,
105,
105,
106,
106,
107,
108,
108,
108,
109,
109,
110,
110,
111,
111,
111,
112,
112,
112,
113,
113,
114,
115,
115,
115,
116,
116,
117,
117,
118,
119,
119,
120,
120,
121,
121,
122,
122,
123,
123,
124,
124,
125,
125,
126,
126,
126,
127,
127,
128,
128,
129,
132,
133,
133,
133,
134,
134,
135,
136,
137,
137,
137,
138,
138,
138,
139,
139,
139,
140,
140,
140,
141,
141,
141,
142,
143,
143,
143,
144,
144,
144,
145,
145,
146,
146,
146,
148,
148,
149,
149,
149,
150,
152,
152,
152,
153,
153,
155,
155,
157,
157,
157,
158,
158,
158,
159,
159,
159,
160,
160,
160,
162,
162,
163,
163,
163,
164,
164,
165,
165,
165,
168,
168,
169,
171,
171,
172,
174,
174,
174,
175,
175,
175,
176,
176,
177,
177,
177,
178,
178,
178,
179,
179,
179,
180,
180,
180,
181,
182,
184
},
aid2 {
164,
167,
169,
170,
172,
176,
177,
178,
75,
91,
73,
199,
83,
96,
83,
85,
98,
87,
91,
97,
111,
97,
102,
231,
115,
119,
118,
121,
119,
124,
118,
126,
116,
256,
117,
257,
122,
131,
120,
259,
123,
260,
125,
261,
127,
262,
130,
131,
134,
290,
135,
147,
155,
312,
154,
156,
161,
56,
166,
173,
183,
70,
77,
81,
72,
79,
87,
93,
107,
221,
101,
104,
106,
128,
135,
263,
129,
136,
264,
130,
133,
266,
132,
136,
131,
270,
271,
139,
154,
291,
142,
150,
147,
149,
292,
150,
151,
153,
159,
301,
56,
154,
160,
151,
302,
303,
156,
163,
311,
161,
320,
321,
162,
322,
323,
166,
324,
325,
167,
168,
170,
171,
173,
174,
328,
64,
179,
180,
65,
347,
181,
181,
184,
182,
184,
183,
349,
350,
70,
72,
74,
76,
71,
185,
75,
78,
80,
73,
186,
75,
83,
77,
187,
188,
189,
79,
84,
190,
191,
86,
192,
193,
85,
82,
194,
82,
195,
196,
197,
89,
198,
88,
200,
201,
202,
203,
89,
90,
204,
92,
93,
97,
94,
95,
205,
206,
99,
207,
208,
209,
100,
101,
210,
211,
212,
213,
214,
215,
216,
103,
105,
102,
217,
218,
219,
220,
104,
108,
106,
222,
223,
224,
225,
107,
109,
226,
227,
110,
112,
228,
229,
113,
230,
114,
232,
233,
234,
235,
236,
237,
238,
114,
239,
240,
116,
118,
241,
117,
242,
121,
243,
244,
120,
245,
122,
246,
125,
247,
123,
248,
124,
249,
127,
250,
251,
252,
128,
129,
253,
254,
255,
130,
258,
132,
265,
134,
138,
267,
137,
268,
142,
269,
146,
147,
272,
273,
274,
275,
140,
141,
276,
143,
277,
278,
144,
279,
280,
148,
145,
281,
282,
145,
283,
284,
285,
286,
287,
288,
289,
151,
152,
155,
156,
293,
153,
294,
295,
296,
157,
297,
158,
298,
161,
299,
300,
304,
305,
306,
162,
307,
308,
164,
309,
310,
166,
313,
165,
314,
315,
316,
317,
167,
318,
319,
169,
170,
326,
172,
173,
327,
175,
329,
330,
176,
331,
332,
333,
334,
335,
336,
337,
338,
339,
340,
341,
342,
343,
344,
345,
346,
182,
183,
348
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
double,
double,
double,
double,
double,
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,
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,
double,
single,
double,
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,
double,
single,
single,
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,
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,
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,
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
}
},
stereo {
tetrahedral {
center 69,
above 70,
top 72,
bottom 74,
below 76,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 70,
above 39,
top 71,
bottom 69,
below 185,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 71,
above 70,
top 75,
bottom 78,
below 80,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 72,
above 40,
top 73,
bottom 69,
below 186,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 73,
above 6,
top 72,
bottom 75,
below 83,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 75,
above 5,
top 73,
bottom 71,
below 189,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 90,
above 88,
top 92,
bottom 93,
below 97,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 95,
above 92,
top 101,
bottom 100,
below 210,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 102,
above 14,
top 100,
bottom 104,
below 108,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 115,
above 15,
top 116,
bottom 118,
below 241,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 116,
above 19,
top 117,
bottom 115,
below 242,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 117,
above 20,
top 116,
bottom 121,
below 243,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 118,
above 16,
top 18,
bottom 115,
below 244,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 119,
above 15,
top 17,
bottom 120,
below 245,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 120,
above 22,
top 119,
bottom 122,
below 246,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 121,
above 16,
top 125,
bottom 117,
below 247,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 122,
above 21,
top 123,
bottom 120,
below 248,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 123,
above 23,
top 122,
bottom 124,
below 249,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 124,
above 17,
top 123,
bottom 127,
below 250,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 126,
above 18,
top 128,
bottom 129,
below 253,
parity any,
type tetrahedral
},
tetrahedral {
center 128,
above 43,
top 126,
bottom 130,
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{ 0, 10, 0 },
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},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
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,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wavy,
wedge-down,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
41,
41,
44,
44,
46,
46,
49,
49,
51,
51,
60,
60,
61,
61,
69,
70,
71,
72,
73,
75,
76,
76,
79,
84,
85,
88,
90,
93,
95,
99,
102,
105,
105,
107,
109,
110,
113,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
126,
128,
129,
133,
134,
137,
142,
148,
149,
153,
155,
162,
168,
171
},
aid2 {
167,
169,
170,
172,
93,
107,
129,
136,
132,
136,
142,
150,
150,
151,
167,
168,
170,
171,
74,
185,
78,
186,
6,
5,
79,
84,
85,
89,
88,
89,
97,
99,
210,
105,
14,
107,
109,
110,
113,
114,
114,
15,
19,
20,
18,
15,
22,
125,
21,
23,
127,
18,
43,
132,
45,
28,
146,
148,
151,
50,
52,
31,
58,
169,
172
}
}
}
}
}
},
charge 1,
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 { 485, 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 50
},
{
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 26
},
{
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 52
},
{
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 '00000371F07FFE00640000000000000000000000000162C58B163C78
D1A2000000005881FE00001E061C0800000F7FF5DF47BFFFF7CB9608AD0337F7FC0682F8ADF73A
B81FF9B5FD7CD99F7EFEE4FDFBFF75287FF613FFE9A7FEF9FF9FC0000140000A1000D080068408
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 "3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-
2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxo-propyl]amino]-3-oxo-propyl]-5-methy
l-pyrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carba
moyloxy-3,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-4,5-dihydroxy-
6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]
-3-hydroxy-2-methyl-pentanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-
yl]thiazole-4-carbonyl]amino]propyl-dimethyl-sulfonium;1-(2-chloroethyl)-3-cyc
lohexyl-1-nitroso-urea;(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;3-[[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[[6-amino-2-[(1S)-3-a
mino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methyl-4-pyrimidin
yl]-oxomethyl]amino]-3-[[(2R,3S,4S,5S,6S)-3-[[(2R,3R,4S,5R,6R)-4-carbamoyloxy-
3,5-dihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)-
2-oxanyl]oxy]-3-(1H-imidazol-5-yl)-1-oxopropyl]amino]-3-hydroxy-2-methyl-1-oxo
pentyl]amino]-3-hydroxy-1-oxobutyl]amino]ethyl]-4-thiazolyl]-4-thiazolyl]-oxom
ethyl]amino]propyl-dimethylsulfonium;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosou
rea;(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 "3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylpyrimidine-4-carbonyl]a
mino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carbamoyloxy-3,5-dihydroxy-6-(hydroxym
ethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-(1H-
imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentanoyl]amino]-3-hydroxybut
anoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dime
thylsulfanium;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea;(5Z)-5-(dime
thylaminohydrazinylidene)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 "3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-
2-[(1S)-3-amino-1-[[(2S)-2,3-diamino-3-oxopropyl]amino]-3-oxopropyl]-5-methylp
yrimidine-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carbamoy
loxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymeth
yl)oxan-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methylpentan
oyl]amino]-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-car
bonyl]amino]propyl-dimethylsulfanium;1-(2-chloroethyl)-3-cyclohexyl-1-nitrosou
rea;(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 "3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-3-[(2R,3S,4S
,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-aminocarbonyloxy-6-(hydroxymethyl)-3,5-bis(oxida
nyl)oxan-2-yl]oxy-6-(hydroxymethyl)-4,5-bis(oxidanyl)oxan-2-yl]oxy-2-[[6-azany
l-2-[(1S)-3-azanyl-1-[[(2S)-2,3-bis(azanyl)-3-oxidanylidene-propyl]amino]-3-ox
idanylidene-propyl]-5-methyl-pyrimidin-4-yl]carbonylamino]-3-(1H-imidazol-5-yl
)propanoyl]amino]-2-methyl-3-oxidanyl-pentanoyl]amino]-3-oxidanyl-butanoyl]ami
no]ethyl]-1,3-thiazol-4-yl]-1,3-thiazol-4-yl]carbonylamino]propyl-dimethyl-sul
fanium;1-(2-chloroethyl)-3-cyclohexyl-1-nitroso-urea;(5Z)-5-(dimethylaminohydr
azinylidene)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;3-[[2-[2-[2-[[(2S,3R)-2-[[(2S,3S,4R)-4-[[(2S)-2-[[6-amino-2-[(1S)-3-ami
no-1-[[(2S)-2,3-diamino-3-keto-propyl]amino]-3-keto-propyl]-5-methyl-pyrimidin
e-4-carbonyl]amino]-3-[(2R,3S,4S,5S,6S)-3-[(2R,3R,4S,5R,6R)-4-carbamoyloxy-3,5
-dihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-4,5-dihydroxy-6-methylol-tetrah
ydropyran-2-yl]oxy-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxy-2-methyl-pen
tanoyl]amino]-3-hydroxy-butanoyl]amino]ethyl]thiazol-4-yl]thiazole-4-carbonyl]
amino]propyl-dimethyl-sulfonium;1-(2-chloroethyl)-3-cyclohexyl-1-nitroso-urea;
(5Z)-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/C55H83N17O21S3.C46H56N4O10.C9H16ClN3O2.C6H10N6O/c
1-20-33(69-46(72-44(20)58)25(12-31(57)76)64-13-24(56)45(59)82)50(86)71-35(41(2
6-14-61-19-65-26)91-54-43(39(80)37(78)29(15-73)90-54)92-53-40(81)42(93-55(60)8
8)38(79)30(16-74)89-53)51(87)66-22(3)36(77)21(2)47(83)70-34(23(4)75)49(85)63-1
0-8-32-67-28(18-94-32)52-68-27(17-95-52)48(84)62-9-7-11-96(5)6;1-7-42(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)32-15-1
4-31-34(35(32)57-4)50(26-51)38-44(31)18-21-49-19-11-17-43(8-2,37(44)49)39(60-2
7(3)52)46(38,56)41(54)59-6;10-6-7-13(12-15)9(14)11-8-4-2-1-3-5-8;1-12(2)11-10-
6-4(5(7)13)8-3-9-6/h14,17-19,21-25,29-30,34-43,53-54,64,73-75,77-81H,7-13,15-1
6,56H2,1-6H3,(H13-,57,58,59,60,61,62,63,65,66,69,70,71,72,76,82,83,84,85,86,87
,88);9-15,17,26,28,37-39,47,55-56H,7-8,16,18-25H2,1-6H3;8H,1-7H2,(H,11,14);3,1
1H,1-2H3,(H2,7,13)/p+1/b;;;10-6-/t21-,22+,23+,24-,25-,29-,30+,34-,35-,36-,37+,
38+,39-,40+,41?,42-,43-,53+,54-;28-,37-,38+,39+,42-,43+,44+,45-,46-;;/m00../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "JCBQBSPAWOZRAI-QYLRLOLISA-O"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2655.1066935"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C116H166ClN30O34S3+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2656.4"
},
{
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.CC1=C(N=C(N=C1N
)C(CC(=O)N)NCC(C(=O)N)N)C(=O)NC(C(C2=CN=CN2)OC3C(C(C(C(O3)CO)O)O)OC4C(C(C(C(O4
)CO)O)OC(=O)N)O)C(=O)NC(C)C(C(C)C(=O)NC(C(C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(
=O)NCCC[S+](C)C)O.CN(C)NN=C1C(=NC=N1)C(=O)N.C1CCC(CC1)NC(=O)N(CCCl)N=O"
},
{
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.CC1=C(N=C(N=C1N)[C@H](CC(=O)N)NC[C@@H](C(=O)N)N)C(=O)N[C@
@H](C(C2=CN=CN2)O[C@H]3[C@H]([C@H]([C@@H]([C@@H](O3)CO)O)O)O[C@@H]4[C@@H]([C@H
]([C@@H]([C@H](O4)CO)O)OC(=O)N)O)C(=O)N[C@H](C)[C@H]([C@H](C)C(=O)N[C@@H]([C@@
H](C)O)C(=O)NCCC5=NC(=CS5)C6=NC(=CS6)C(=O)NCCC[S+](C)C)O.CN(C)N/N=C\1/C(=NC=N1
)C(=O)N.C1CCC(CC1)NC(=O)N(CCCl)N=O"
},
{
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 { 101, 10, 1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2654.1033387"
}
},
count {
heavy-atom 184,
atom-chiral 28,
atom-chiral-def 27,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}