PC-Compounds ::= {
{
id {
id cid 50900300
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bonds {
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176,
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180,
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192,
193,
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195,
195,
195,
197,
197,
198,
198,
199,
199,
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200,
201,
201,
202
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aid2 {
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4,
127,
144,
150,
6,
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159,
85,
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95,
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102,
103,
109,
113,
122,
282,
121,
124,
128,
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137,
300,
136,
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141,
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152,
154,
324,
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157,
160,
165,
344,
164,
166,
170,
351,
170,
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352,
171,
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180,
183,
374,
181,
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185,
196,
375,
194,
80,
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221,
84,
103,
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96,
100,
232,
98,
113,
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102,
114,
246,
109,
118,
256,
108,
124,
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115,
117,
258,
116,
130,
266,
121,
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272,
128,
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134,
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286,
133,
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143,
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299,
141,
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312,
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315,
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322,
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340,
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171,
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342,
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175,
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349,
182,
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363,
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365,
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369,
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82,
204,
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83,
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85,
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92,
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211,
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212,
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213,
214,
91,
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217,
218,
99,
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220,
97,
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222,
224,
225,
226,
98,
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227,
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229,
230,
231,
104,
109,
233,
107,
234,
235,
108,
111,
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236,
237,
238,
239,
240,
241,
242,
110,
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245,
117,
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251,
252,
116,
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253,
254,
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261,
126,
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263,
264,
129,
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125,
131,
267,
129,
268,
269,
270,
271,
133,
141,
273,
274,
137,
138,
276,
140,
278,
136,
139,
279,
143,
280,
281,
145,
283,
142,
284,
285,
287,
288,
149,
290,
291,
146,
292,
293,
294,
295,
296,
152,
297,
148,
154,
298,
301,
302,
153,
303,
304,
155,
156,
305,
157,
309,
310,
311,
158,
313,
314,
170,
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318,
162,
319,
320,
167,
165,
166,
321,
171,
323,
169,
174,
326,
327,
328,
172,
175,
330,
173,
331,
176,
332,
333,
178,
334,
335,
336,
337,
187,
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185,
186,
345,
346,
347,
348,
183,
184,
350,
182,
189,
353,
354,
191,
355,
356,
357,
358,
192,
359,
193,
360,
361,
362,
194,
195,
364,
366,
367,
368,
196,
370,
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373,
198,
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200,
376,
201,
377,
202,
378,
202,
379,
380
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order {
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single,
single,
single,
single,
single,
single,
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double,
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single,
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double,
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single,
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single,
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single,
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single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 80,
above 46,
top 81,
bottom 87,
below 203,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 84,
above 49,
top 86,
bottom 85,
below 210,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 86,
above 84,
top 94,
bottom 92,
below 211,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 88,
above 47,
top 89,
bottom 96,
below 212,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 93,
above 48,
top 97,
bottom 102,
below 222,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 98,
above 51,
top 101,
bottom 95,
below 228,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 100,
above 50,
top 104,
bottom 109,
below 233,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 114,
above 52,
top 119,
bottom 121,
below 253,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 116,
above 56,
top 122,
bottom 113,
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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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78,81,84,87,90,93-nonacosaoxo-76-(phenylmethyl)-4,31-di(propan-2-yl)-a,3a,4a,9
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71,74,77,80,83,86,89,92-nonacosazahexacyclo[50.41.4.428,67.446,82.07,11.034,38
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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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di(propan-2-yl)-a,3a,4a,95,96,99-hexathia-2,5,11,14,17,20
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zahexacyclo[50.41.4.428,67.446,82.07,11.034,38]pentahectan-88-yl]propanoic acid"
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{
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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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{
urn {
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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[(1R)-1-oxidanylethyl]-3,6,12,15,18,21,24,27,30,33,39,42,45,48,51,54,57,60,63
,66,69,72,75,78,81,84,87,90,93-nonacosakis(oxidanylidene)-76-(phenylmethyl)-4,
31-di(propan-2-yl)-a,3a,4a,95,96,99-hexathia-2,5,11,14,17,20,23,26,29,32,38,41
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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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43,49-dimethylol-13-[(1S)-1-methylpropyl]-a,3a,4a,95,96,99-hexathia-2,5,11,14,
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acosazahexacyclo[50.41.4.428,67.446,82.07,11.034,38]pentahectan-88-yl]propioni
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value sval "InChI=1S/C123H178N34O39S6/c1-12-57(6)94-122(196)157-36-20-
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datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -59, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2948.1348239"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C123H178N34O39S6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "2949.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C1C(=O)N2CCCC2C(=O)NC(C(=O)NC3CSSCC4C(=O)NC(C(=O)NC5
CSSCC(C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)NC(CSSCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=
O)NCC(=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)NCC(=O)NCC(=O)N4)C(C)O)CC9=C
C=C(C=C9)O)C(C)O)CC1=CC=CC=C1)C)NC(=O)C(NC(=O)C(NC(=O)CNC3=O)CCC(=O)O)C(C)O)CO
)C(C)C"
},
{
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@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H]3CS
SC[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](C(=O)NCC(=O
)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=
O)N1)CC(=O)N)CCCNC(=N)N)[C@@H](C)O)NC(=O)[C@@H](NC(=O)[C@@H]6CCCN6C(=O)[C@@H](
NC(=O)[C@@H](NC5=O)CO)CC7=CNC8=CC=CC=C87)C(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)NC
C(=O)NCC(=O)N4)[C@@H](C)O)CC9=CC=C(C=C9)O)[C@@H](C)O)CC1=CC=CC=C1)C)NC(=O)[C@@
H](NC(=O)[C@@H](NC(=O)CNC3=O)CCC(=O)O)[C@@H](C)O)CO)C(C)C"
},
{
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 { 128, 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 "2947.1314690"
}
},
count {
heavy-atom 202,
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
}
}
}