PC-Compounds ::= {
{
id {
id cid 52952315
},
atoms {
aid {
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363,
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368,
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370,
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373,
374,
375,
376
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element {
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o,
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},
bonds {
aid1 {
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2,
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38,
38,
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63,
63,
64,
64,
64,
65,
65,
65,
66,
66,
66,
67,
67,
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68,
68,
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69,
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70,
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72,
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78,
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79,
79,
80,
80,
80,
81,
81,
81,
82,
82,
83,
83,
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84,
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88,
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92,
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99,
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107,
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107,
108,
108,
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109,
109,
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111,
113,
113,
115,
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115,
116,
116,
116,
118,
119,
119,
120,
120,
120,
121,
121,
121,
122,
123,
123,
124,
125,
125,
126,
127,
127,
128,
128,
128,
129,
129,
129,
130,
130,
131,
131,
131,
132,
132,
132,
133,
133,
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135,
135,
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137,
137,
138,
138,
139,
139,
142,
144,
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146,
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147,
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148,
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149,
149,
149,
150,
150,
150,
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152,
154,
154,
155,
155,
155,
156,
156,
156,
158,
158,
159,
159,
159,
160,
160,
164,
164,
164,
165,
165,
165,
167,
167,
167,
168,
168,
168,
171,
171,
172,
173,
173,
174,
174,
175,
175,
175,
176,
176,
176,
177,
177,
177,
178,
178,
178,
180,
180,
180,
181,
181,
182,
182,
183,
183,
183,
184,
184,
184,
185,
187,
187,
190,
190,
192,
192,
192,
193,
193,
193,
195,
197,
197,
197,
198,
198
},
aid2 {
3,
136,
4,
138,
152,
160,
6,
158,
180,
91,
93,
95,
96,
111,
112,
114,
117,
118,
123,
283,
122,
133,
295,
134,
140,
141,
143,
144,
145,
154,
324,
153,
157,
161,
162,
163,
166,
171,
341,
169,
170,
172,
179,
185,
187,
365,
186,
189,
191,
367,
191,
195,
196,
83,
86,
91,
87,
90,
95,
93,
99,
217,
96,
102,
223,
100,
105,
111,
92,
118,
232,
97,
122,
234,
112,
128,
256,
117,
129,
260,
114,
132,
261,
113,
134,
262,
124,
126,
264,
125,
145,
275,
127,
144,
278,
141,
149,
288,
137,
153,
289,
143,
150,
293,
140,
159,
294,
147,
163,
303,
148,
166,
306,
156,
157,
311,
162,
164,
315,
151,
172,
316,
161,
325,
326,
170,
175,
330,
169,
334,
335,
173,
185,
340,
174,
188,
342,
179,
183,
351,
181,
186,
352,
182,
194,
356,
189,
193,
360,
188,
361,
362,
190,
195,
364,
188,
366,
196,
198,
373,
194,
374,
375,
194,
376,
84,
93,
199,
85,
200,
201,
86,
202,
203,
204,
205,
88,
96,
206,
89,
207,
208,
90,
209,
210,
211,
212,
92,
94,
213,
98,
214,
215,
97,
104,
216,
108,
109,
218,
106,
112,
219,
101,
114,
220,
103,
221,
222,
107,
117,
224,
105,
225,
226,
110,
227,
228,
229,
230,
115,
116,
231,
120,
121,
233,
235,
236,
237,
238,
239,
240,
119,
124,
113,
123,
241,
242,
243,
244,
245,
246,
247,
127,
126,
130,
248,
249,
250,
251,
252,
253,
125,
131,
254,
255,
133,
257,
135,
258,
259,
136,
140,
263,
138,
141,
265,
139,
266,
267,
268,
269,
143,
270,
271,
272,
273,
137,
142,
274,
276,
277,
146,
279,
280,
281,
142,
282,
284,
147,
148,
161,
285,
286,
155,
287,
158,
290,
154,
157,
291,
152,
162,
292,
153,
160,
296,
297,
298,
167,
299,
169,
300,
301,
163,
165,
302,
304,
305,
170,
307,
308,
309,
310,
166,
171,
312,
168,
313,
314,
317,
318,
319,
174,
320,
321,
322,
323,
173,
176,
327,
328,
329,
177,
179,
331,
178,
332,
333,
184,
336,
337,
182,
338,
339,
181,
343,
344,
189,
345,
346,
347,
186,
187,
348,
191,
349,
350,
190,
192,
353,
354,
355,
357,
358,
359,
196,
197,
363,
198,
368,
369,
370,
371,
372
},
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,
double,
single,
single,
double,
double,
double,
double,
double,
double,
single,
single,
double,
double,
double,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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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,
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single,
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single,
single,
single,
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single,
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single,
single,
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single,
single,
single,
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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,
single,
single,
single,
double,
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,
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
}
},
stereo {
tetrahedral {
center 83,
above 45,
top 84,
bottom 93,
below 199,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 87,
above 46,
top 88,
bottom 96,
below 206,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 92,
above 50,
top 94,
bottom 91,
below 213,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 97,
above 51,
top 104,
bottom 95,
below 216,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 99,
above 47,
top 106,
bottom 112,
below 219,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 100,
above 49,
top 101,
bottom 114,
below 220,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 102,
above 48,
top 107,
bottom 117,
below 224,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 113,
above 55,
top 123,
bottom 111,
below 241,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 123,
above 16,
top 113,
bottom 131,
below 254,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 125,
above 57,
top 133,
bottom 122,
below 257,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 128,
above 52,
top 136,
bottom 140,
below 263,
parity clockwise,
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value sval "3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,5
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32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyc
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value sval "3-[(1R,4S,7S,13S,19S,22
S,25S,28R,31S,34S,40S,43S,46<
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thylpropyl)-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78
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62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyclo[50.44.4.428,70.446,85.07,11.034,38.058,62]oc
tahectan-91-yl]propanoic acid"
},
{
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value sval "3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,5
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s(3-carbamimidamidopropyl)-25,64,88-tris[(1R)-1-hydroxyethyl]-43,49-bis(hydrox
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1,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,93,96-nonacos
aoxo-4,31-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexathia-2,5,11,14,17,20,23,26,29,
32,38,41,44,47,50,53,56,62,65,68,71,74,77,80,83,86,89,92,95-nonacosazaheptacyc
lo[50.44.4.428,70.446,85.07,11.034,38.058,62]octahectan-91-yl]propanoic acid"
},
{
urn {
label "IUPAC Name",
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source "OpenEye Scientific Software",
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value sval "3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,5
2R,58S,64S,67S,70R,73S,82S,85R,88S,91S)-19,67-bis(2-azanyl-2-oxidanylidene-eth
yl)-22,73-bis(3-carbamimidamidopropyl)-43,49-bis(hydroxymethyl)-40-(1H-indol-3
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,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,63,66,69,72,75,78,81,84,87,90,
93,96-nonacosakis(oxidanylidene)-4,31-di(propan-2-yl)-2a,3a,6a,7a,98,99-hexath
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value sval "3-[(1R,4S,7S,13S,19S,22S,25S,28R,31S,34S,40S,43S,46R,49S,5
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value sval "InChI=1S/C116H178N38O38S6/c1-50(2)32-65-112(190)152-29-16-
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(35-79(118)161)97(175)151-90(56(10)159)114(192)154-31-15-22-75(154)105(183)130
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4-28-124-116(121)122)95(173)137-63(34-78(117)160)92(170)128-40-83(165)134-65)1
45-109(187)87(52(5)6)148-107(185)77-24-17-30-153(77)113(191)66(139-98(176)67(4
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,140,179)(H,141,181)(H,142,172)(H,143,177)(H,144,186)(H,145,187)(H,146,189)(H,
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value sval "DPZQEPJSEVGFEC-FASBWAQKSA-N"
},
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value fval { -107, 10, -1 }
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value sval "C116H178N38O38S6"
},
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urn {
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value sval "2905.3"
},
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value sval "CC1C(=O)NCC(=O)NCC(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=
O)NC(C(=O)NCC(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC5CSSCC(C(=O)NC(C(=O)NC(CSSCC(C(
=O)N1)NC(=O)C(NC(=O)C(NC(=O)CNC5=O)CCC(=O)O)C(C)O)C(=O)NC(C(=O)NC(C(=O)N6CCCC6
C(=O)NC(C(=O)N3)C(C)C)CC7=CNC8=CC=CC=C87)CO)CO)NC(=O)CNC(=O)C9CCCN9C(=O)C(NC(=
O)C(NC2=O)CC(=O)N)C(C)O)C(C)C)CC(C)C)CC(=O)N)CCCNC(=N)N)C(C)O)CCCNC(=N)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H]2CSSC[C@H]3C(=
O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=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)N1)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)CO)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)CCCNC(=N)N"
},
{
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 { 133, 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 "2903.1488504"
}
},
count {
heavy-atom 198,
atom-chiral 27,
atom-chiral-def 27,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}