PC-Compounds ::= {
{
id {
id cid 52945815
},
atoms {
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372,
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375,
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377,
378
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element {
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},
bonds {
aid1 {
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3,
4,
5,
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65,
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67,
67,
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68,
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69,
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72,
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78,
79,
79,
79,
80,
80,
80,
81,
81,
82,
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82,
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91,
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114,
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115,
117,
118,
118,
119,
119,
119,
120,
120,
120,
121,
122,
122,
123,
124,
124,
125,
126,
126,
127,
127,
127,
128,
128,
128,
129,
129,
130,
130,
130,
131,
131,
131,
132,
132,
133,
134,
134,
135,
135,
136,
136,
137,
137,
138,
138,
141,
143,
144,
144,
144,
145,
145,
146,
146,
146,
147,
147,
147,
148,
148,
149,
149,
149,
151,
151,
152,
152,
153,
154,
154,
154,
156,
156,
156,
157,
157,
158,
158,
162,
162,
162,
163,
163,
164,
164,
164,
165,
165,
165,
166,
166,
166,
169,
169,
169,
170,
171,
171,
171,
172,
172,
173,
173,
173,
175,
175,
176,
176,
177,
177,
177,
178,
178,
178,
180,
180,
181,
181,
181,
182,
182,
182,
183,
183,
183,
184,
186,
186,
188,
188,
189,
189,
189,
192,
192,
192,
193,
193,
193,
195,
195,
195,
196,
196,
196,
197,
198,
198
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aid2 {
3,
135,
4,
137,
148,
158,
6,
152,
178,
90,
92,
93,
95,
110,
111,
113,
116,
117,
122,
283,
121,
132,
295,
133,
139,
140,
142,
143,
151,
326,
150,
153,
155,
159,
160,
161,
163,
333,
167,
168,
170,
176,
355,
174,
179,
186,
365,
184,
185,
187,
191,
378,
191,
194,
197,
82,
85,
90,
86,
89,
93,
92,
97,
217,
95,
101,
223,
99,
104,
110,
91,
117,
232,
96,
121,
234,
111,
127,
256,
116,
128,
260,
113,
131,
261,
112,
133,
262,
123,
125,
264,
124,
143,
275,
62,
126,
279,
136,
150,
288,
140,
147,
289,
153,
291,
142,
146,
293,
139,
156,
294,
145,
161,
300,
154,
155,
309,
160,
162,
311,
149,
170,
313,
157,
167,
314,
159,
322,
323,
168,
173,
331,
172,
184,
339,
174,
349,
350,
175,
190,
351,
179,
182,
352,
180,
185,
353,
187,
189,
359,
188,
197,
364,
190,
372,
373,
194,
198,
374,
190,
377,
83,
92,
199,
84,
200,
201,
85,
202,
203,
204,
205,
87,
95,
206,
88,
207,
208,
89,
209,
210,
211,
212,
91,
94,
213,
96,
98,
214,
215,
103,
216,
105,
111,
218,
107,
108,
219,
100,
113,
220,
102,
221,
222,
106,
116,
224,
104,
225,
226,
109,
227,
228,
229,
230,
114,
115,
231,
119,
120,
233,
235,
236,
237,
238,
239,
240,
118,
123,
112,
122,
241,
242,
243,
244,
245,
246,
247,
126,
125,
129,
248,
249,
250,
251,
252,
253,
124,
130,
254,
255,
132,
257,
134,
258,
259,
135,
139,
263,
137,
140,
265,
138,
266,
267,
268,
269,
142,
270,
271,
272,
273,
136,
141,
274,
276,
277,
144,
278,
280,
281,
141,
282,
284,
145,
159,
285,
286,
152,
287,
148,
155,
290,
151,
160,
292,
296,
297,
150,
158,
298,
164,
299,
301,
302,
157,
161,
163,
303,
168,
304,
305,
165,
306,
307,
308,
166,
167,
310,
171,
312,
315,
316,
317,
174,
318,
319,
169,
320,
321,
175,
324,
325,
172,
327,
328,
329,
176,
330,
177,
179,
332,
334,
335,
181,
336,
183,
337,
338,
180,
340,
341,
187,
342,
343,
344,
345,
185,
186,
346,
191,
347,
348,
188,
193,
354,
356,
357,
192,
194,
358,
195,
196,
360,
361,
362,
363,
366,
367,
368,
369,
370,
371,
198,
375,
376
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
double,
double,
double,
double,
double,
single,
single,
double,
single,
single,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
double,
single,
single,
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,
single,
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single,
single,
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single,
single,
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single,
single,
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single,
single,
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single,
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single,
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single,
single,
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single,
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single,
single,
single,
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single,
single,
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single,
single,
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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,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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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,
single,
single,
single,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 82,
above 46,
top 83,
bottom 92,
below 199,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 86,
above 47,
top 87,
bottom 95,
below 206,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 91,
above 51,
top 94,
bottom 90,
below 213,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 96,
above 52,
top 103,
bottom 93,
below 216,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 97,
above 48,
top 105,
bottom 111,
below 218,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 99,
above 50,
top 100,
bottom 113,
below 220,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 101,
above 49,
top 106,
bottom 116,
below 224,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 112,
above 56,
top 122,
bottom 110,
below 241,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 122,
above 16,
top 130,
bottom 112,
below 254,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 124,
above 58,
top 132,
bottom 121,
below 257,
parity counterclockwise,
type tetrahedral
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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tetrahedral {
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parity counterclockwise,
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tetrahedral {
center 189,
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top 192,
bottom 194,
below 358,
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pyl-3,6,12,15,19,22,25,28,31,34,40,43,46,49,52,55,58,64,67,70,73,76,79,82,85,8
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iacontazaheptacyclo[51.44.4.429,71.447,86.07,11.035,39.059,63]nonahectan-92-yl
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value sval "3-[(1R,4S,7S,13S,20S,23
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yl]-26-[(1R)-1-hydroxyethyl]-44-(hydroxymethyl)-41-(1H-indol-3-y
lmethyl)-13-(2-methylpropyl)-3,6,12,15,19,22,25,28,31,34,40,43,46,49,52,55,58,
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27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-triacontazah
eptacyclo[51.44.4.429,71.447,86.07,11.03
5,39.059,63]nonahectan-92-yl]propanoic acid"
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value sval "3-[(1R,4S,7S,13S,20S,23S,26S,29R,32S,35S,41S,44S,47R,50S,5
3R,59S,65S,68S,71R,74S,83S,86R,89S,92S)-20,68-bis(2-amino-2-oxoethyl)-23-(3-ca
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12,15,19,22,25,28,31,34,40,43,46,49,52,55,58,64,67,70,73,76,79,82,85,88,91,94,
97-nonacosaoxo-4,32,83-tri(propan-2-yl)-a,3a,4a,7a,8a,99-hexathia-2,5,11,14,17
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},
{
urn {
label "IUPAC Name",
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value sval "3-[(1R,4S,7S,13S,20S,23S,26S,29R,32S,35S,41S,44S,47R,50S,5
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nylethyl]-3,6,12,15,19,22,25,28,31,34,40,43,46,49,52,55,58,64,67,70,73,76,79,8
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a,8a,99-hexathia-2,5,11,14,17,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,
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value sval "3-[(1R,4S,7S,13S,20S,23S,26S,29R,32S,35S,41S,44S,47R,50S,5
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138-109(185)87(52(7)8)145-106(182)76-25-19-30-152(76)115(191)66(135-97(173)67(
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},
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},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)CC1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5
CSSCC(C(=O)NC(C(=O)NCC(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O
)NNCC(=O)N1)CC(=O)N)CCCNC(=N)N)C(C)O)NC(=O)C(NC(=O)C6CCCN6C(=O)C(NC(=O)C(NC5=O
)CO)CC7=CNC8=CC=CC=C87)C(C)C)C(=O)NC(C(=O)NC(C(=O)N9CCCC9C(=O)NCC(=O)N4)C(C)O)
CC(=O)N)C(C)O)C(C)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)C(C)O)C(C)O)C(C)C"
},
{
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@@H]([C@H]1C(=O)N[C@H]2CSSC[C@H]3C(=O)N[C@H](C(=O)N[C@H
](C(=O)N[C@H](C(=O)NNCC(=O)N[C@H](C(=O)N4CCC[C@H]4C(=O)N[C@H](C(=O)N[C@H]5CSSC
[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N1)C
(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC5=O)CCC(=O)O)[C@H](C)O)C(=O)N[C@H](C(=
O)N[C@H](C(=O)N6CCC[C@H]6C(=O)N[C@H](C(=O)N3)C(C)C)CC7=CNC8=CC=CC=C87)CO)[C@H]
(C)O)NC(=O)CNC(=O)[C@@H]9CCCN9C(=O)[C@@H](NC(=O)[C@@H](NC2=O)CC(=O)N)[C@H](C)O
)C(C)C)CC(C)C)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 13, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "2905.1532671"
}
},
count {
heavy-atom 198,
atom-chiral 29,
atom-chiral-def 29,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}