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603,
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604,
279,
605,
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606,
281,
286,
620,
286,
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180,
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244,
248,
557,
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253,
255,
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264,
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265,
267,
269,
273,
278,
274,
278,
273,
597,
598,
283,
287,
612,
292,
295,
617,
296,
298,
297,
299,
299,
301,
623,
300,
301,
301,
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305,
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312,
315,
314,
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90,
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106,
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111,
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98,
104,
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316,
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317,
102,
103,
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104,
108,
105,
109,
107,
109,
120,
107,
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123,
124,
108,
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318,
319,
320,
119,
321,
121,
322,
323,
122,
127,
129,
324,
325,
326,
327,
328,
329,
128,
330,
331,
132,
332,
333,
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334,
335,
336,
337,
338,
136,
339,
340,
133,
341,
342,
343,
344,
345,
134,
346,
347,
135,
348,
349,
350,
351,
352,
353,
354,
355,
356,
357,
358,
359,
137,
360,
140,
361,
362,
141,
363,
364,
139,
365,
143,
366,
367,
144,
368,
369,
138,
370,
138,
146,
147,
142,
371,
145,
376,
148,
377,
378,
379,
380,
383,
384,
385,
390,
391,
150,
396,
397,
151,
398,
400,
401,
402,
153,
154,
157,
160,
155,
158,
403,
156,
159,
404,
156,
405,
406,
407,
408,
161,
409,
410,
163,
164,
411,
162,
165,
412,
413,
414,
162,
415,
416,
417,
418,
419,
420,
421,
166,
422,
167,
423,
168,
424,
169,
425,
170,
171,
426,
172,
173,
176,
177,
427,
428,
429,
430,
174,
431,
432,
175,
179,
178,
433,
178,
434,
435,
436,
437,
438,
439,
440,
441,
442,
443,
444,
445,
181,
182,
447,
183,
448,
184,
449,
450,
451,
186,
452,
453,
187,
456,
457,
188,
458,
459,
189,
460,
461,
191,
192,
198,
193,
463,
464,
194,
465,
466,
195,
467,
468,
197,
469,
470,
196,
471,
472,
200,
205,
473,
199,
202,
474,
475,
476,
204,
201,
477,
478,
203,
479,
480,
208,
210,
206,
481,
482,
207,
211,
483,
484,
485,
209,
213,
486,
208,
214,
212,
487,
488,
489,
490,
491,
492,
493,
494,
215,
495,
496,
497,
498,
499,
500,
501,
502,
216,
503,
504,
218,
219,
505,
220,
222,
225,
226,
507,
508,
509,
510,
511,
512,
221,
513,
514,
223,
515,
516,
224,
227,
224,
517,
518,
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519,
520,
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522,
523,
524,
229,
525,
526,
527,
528,
230,
529,
231,
232,
530,
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532,
233,
533,
234,
534,
235,
535,
236,
237,
536,
537,
538,
238,
539,
540,
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240,
241,
242,
243,
244,
543,
544,
545,
546,
547,
548,
549,
550,
551,
246,
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552,
554,
555,
249,
556,
252,
559,
560,
256,
561,
253,
254,
255,
260,
562,
563,
258,
257,
564,
261,
565,
566,
259,
262,
259,
567,
263,
570,
571,
573,
574,
575,
576,
577,
578,
266,
271,
268,
270,
582,
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272,
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585,
586,
273,
274,
587,
588,
589,
590,
591,
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276,
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279,
594,
280,
282,
595,
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281,
600,
601,
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284,
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607,
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289,
610,
611,
288,
290,
291,
293,
613,
294,
614,
293,
294,
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616,
296,
618,
619,
297,
622,
299,
300,
303,
304,
306,
307,
308,
305,
309,
626,
627,
628,
629,
630,
631,
632,
633,
311,
312,
314,
313,
637,
638,
315,
639,
640
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double,
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double,
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single,
single,
single,
single,
single,
single,
single,
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single,
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single,
single,
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double,
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single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 89,
above 54,
top 90,
bottom 91,
below 106,
parity any,
type tetrahedral
},
tetrahedral {
center 91,
above 89,
top 94,
bottom 111,
below 113,
parity any,
type tetrahedral
},
tetrahedral {
center 94,
above 91,
top 92,
bottom 114,
below 316,
parity any,
type tetrahedral
},
tetrahedral {
center 95,
above 90,
top 98,
bottom 115,
below 317,
parity any,
type tetrahedral
},
tetrahedral {
center 98,
above 93,
top 95,
bottom 116,
below 117,
parity any,
type tetrahedral
},
tetrahedral {
center 103,
above 97,
top 107,
bottom 118,
below 123,
parity any,
type tetrahedral
},
tetrahedral {
center 107,
above 101,
top 103,
bottom 119,
below 321,
parity any,
type tetrahedral
},
tetrahedral {
center 108,
above 99,
top 105,
bottom 121,
below 322,
parity any,
type tetrahedral
},
tetrahedral {
center 131,
above 6,
top 59,
bottom 139,
below 365,
parity any,
type tetrahedral
},
tetrahedral {
center 139,
above 10,
top 131,
bottom 142,
below 371,
parity any,
type tetrahedral
},
tetrahedral {
center 142,
above 13,
top 139,
bottom 145,
below 376,
parity any,
type tetrahedral
},
tetrahedral {
center 145,
above 6,
top 142,
bottom 148,
below 377,
parity any,
type tetrahedral
},
tetrahedral {
center 150,
above 17,
top 149,
bottom 151,
below 398,
parity any,
type tetrahedral
},
tetrahedral {
center 152,
above 153,
top 157,
bottom 154,
below 160,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 153,
above 152,
top 158,
bottom 155,
below 403,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 154,
above 152,
top 156,
bottom 159,
below 404,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 158,
above 153,
top 164,
bottom 163,
below 411,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 168,
above 166,
top 170,
bottom 171,
below 426,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 174,
above 20,
top 178,
bottom 172,
below 433,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 180,
above 68,
top 181,
bottom 182,
below 447,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 181,
above 69,
top 183,
bottom 180,
below 448,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 182,
above 3,
top 184,
bottom 180,
below 449,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 190,
above 24,
top 192,
bottom 191,
below 198,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 196,
above 195,
top 200,
bottom 205,
below 473,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 206,
above 203,
top 209,
bottom 213,
below 486,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 240,
above 27,
top 239,
bottom 244,
below 543,
parity any,
type tetrahedral
},
tetrahedral {
center 245,
above 30,
top 246,
bottom 247,
below 552,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 247,
above 31,
top 245,
bottom 249,
below 556,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 249,
above 32,
top 247,
bottom 256,
below 561,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 275,
above 38,
top 277,
bottom 276,
below 593,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 276,
above 39,
top 279,
bottom 275,
below 594,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 283,
above 79,
top 284,
bottom 286,
below 607,
parity clockwise,
type tetrahedral
},
planar {
left 93,
ltop 55,
lbottom 98,
right 104,
rtop 99,
rbottom 124,
parity same,
type planar
},
planar {
left 97,
ltop 56,
lbottom 103,
right 102,
rtop 92,
rbottom 120,
parity same,
type planar
},
planar {
left 100,
ltop 57,
lbottom 105,
right 109,
rtop 101,
rbottom 323,
parity same,
type planar
},
planar {
left 159,
ltop 154,
lbottom 162,
right 165,
rtop 423,
rbottom 167,
parity opposite,
type planar
},
planar {
left 164,
ltop 158,
lbottom 422,
right 166,
rtop 424,
rbottom 168,
parity opposite,
type planar
},
planar {
left 167,
ltop 165,
lbottom 425,
right 169,
rtop 173,
rbottom 172,
parity opposite,
type planar
},
planar {
left 227,
ltop 222,
lbottom 525,
right 229,
rtop 529,
rbottom 230,
parity opposite,
type planar
},
planar {
left 230,
ltop 229,
lbottom 231,
right 232,
rtop 533,
rbottom 233,
parity opposite,
type planar
},
planar {
left 233,
ltop 232,
lbottom 534,
right 234,
rtop 535,
rbottom 235,
parity opposite,
type planar
},
planar {
left 235,
ltop 234,
lbottom 236,
right 237,
rtop 539,
rbottom 238,
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,
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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,
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77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
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91,
92,
93,
94,
95,
96,
97,
98,
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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,
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132,
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135,
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140,
141,
142,
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145,
146,
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155,
156,
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159,
160,
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162,
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164,
165,
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168,
169,
170,
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172,
173,
174,
175,
176,
177,
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179,
180,
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183,
184,
185,
186,
187,
188,
189,
190,
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194,
195,
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198,
199,
200,
201,
202,
203,
204,
205,
206,
207,
208,
209,
210,
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212,
213,
214,
215,
216,
217,
218,
219,
220,
221,
222,
223,
224,
225,
226,
227,
228,
229,
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231,
232,
233,
234,
235,
236,
237,
238,
239,
240,
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242,
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248,
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261,
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266,
267,
268,
269,
270,
271,
272,
273,
274,
275,
276,
277,
278,
279,
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wavy,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
wavy,
wedge-down,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
58,
58,
59,
59,
71,
71,
72,
72,
73,
73,
74,
74,
75,
75,
76,
76,
77,
77,
81,
81,
82,
82,
83,
83,
84,
84,
86,
86,
87,
87,
89,
91,
94,
95,
98,
103,
107,
108,
110,
110,
122,
127,
131,
135,
137,
139,
142,
145,
150,
152,
153,
154,
158,
168,
174,
180,
181,
182,
190,
196,
197,
197,
199,
202,
204,
206,
207,
240,
245,
247,
249,
250,
250,
253,
254,
255,
257,
258,
265,
270,
270,
275,
276,
283,
288,
288,
290,
291,
292,
292,
296,
298,
298,
302,
302,
303,
304,
310,
310,
311,
313
},
aid2 {
266,
269,
110,
112,
112,
122,
250,
251,
253,
255,
251,
264,
261,
264,
265,
269,
273,
278,
274,
278,
296,
298,
297,
299,
299,
301,
300,
301,
305,
308,
312,
315,
106,
113,
114,
115,
117,
123,
119,
121,
122,
127,
135,
137,
59,
138,
138,
10,
13,
148,
151,
160,
403,
404,
163,
171,
20,
447,
448,
184,
198,
205,
199,
202,
204,
208,
207,
213,
208,
27,
30,
31,
32,
253,
254,
258,
257,
261,
259,
259,
266,
273,
274,
593,
39,
79,
290,
291,
293,
294,
293,
294,
297,
299,
300,
303,
304,
308,
305,
311,
312,
313,
315
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 764, 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 66
},
{
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 41
},
{
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 72
},
{
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 '00000371F07FFE026400001000000000000000000001E2C589123C78
F1E3400016207891FE00001E04100820000FFCE5DF06BFFFB7CC1718BC4337F77C8682F8AD777A
B809D8B5FD7CD88F7FFAF6FDFB9E7DA8EFD733FBF9E7FEFFF39FC9000340001800209200068000
300041000008000000'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 "cobaltous;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,
1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]et
hylidene]-4-methylene-cyclohexanol;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahyd
rothieno[3,4-d]imidazol-4-yl]pentanoic
acid;2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-
yl]ethanol;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]ami
no]pentanedioic
acid;4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;(2R)-2-[(1S)-1,2-dihydroxye
thyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimet
hyl-butanamide;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)t
etrahydrofuran-3-yl]
[1-methyl-2-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxo-ethyl)-7,12,17-tris(3-
amino-3-oxo-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydrocorrin-
3-yl]propanoylamino]ethyl]
phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pter
idine-2,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)n
ona-2,4,6,8-tetraen-1-ol;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4
R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol;cyanide;hydrochloride"
},
{
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 "(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylh
ept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]
-4-methylene-1-cyclohexanol;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothien
o[3,4-d]imidazol-4-yl]pentanoic
acid;2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl
]ethanol;(2S)-2-[[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]phenyl]-oxom
ethyl]amino]pentanedioic
acid;4,5-bis(hydroxymethyl)-2-methyl-3-pyridinol;cobalt(2+);(2R)-2-[(1S)-1,2-
dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydroxy-N-(3-hydroxypropyl)
-3,3-dimethylbutanamide;[5-(5,6-dimethyl-1-benzimidazolyl)-4-hydroxy-2-(hydrox
ymethyl)-3-oxolanyl]
1-[[1-oxo-3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amin
o-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydrocorrin-3-yl]
propyl]amino]propan-2-yl
phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pter
idine-2,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-
1-nona-2,4,6,8-tetraenol;3-pyridinecarboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R
,8R)-4,8,12-trimethyltridecyl]-3,4-dihydro-2H-1-benzopyran-6-ol;cyanide;hydroc
hloride"
},
{
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 "(1S,3Z)-3-[(2E)-2-[(1R,3a
I>S,7aR)-1-[(E,2R,5R)-5,6-dimethylhe
pt-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4
-ylidene]ethylidene]-4-methylidenecyclohexan-1-ol;5-[(3aS,4S<
/I>,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d
]imidazol-4-yl]pentanoic
acid;2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium
-5-yl]ethanol;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methyl
amino]benzoyl]amino]pentanedioic
acid;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;cobalt(2+);(2R)-2-[(1
S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydrox
y-N-(3-hydroxypropyl)-3,3-dimethylbutanamide;[5-(5,6-dimethylbenzimidaz
ol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]
1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,
17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahyd
rocorrin-3-yl]propanoylamino]propan-2-yl
phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydro
xypentyl]benzo[g]pteridine-2,4-dione;(2E,4E,6E,8E)
-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;pyri
dine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,
8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide;hydrochloride"
},
{
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 "(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylh
ept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]
-4-methylidenecyclohexan-1-ol;5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothi
eno[3,4-d]imidazol-4-yl]pentanoic
acid;2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium
-5-yl]ethanol;(2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]
amino]pentanedioic
acid;4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol;cobalt(2+);(2R)-2-[(1S)-1,2-
dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydroxy-N-(3-hydroxypropyl)
-3,3-dimethylbutanamide;[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydrox
ymethyl)oxolan-3-yl]
1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxo
propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydrocorrin-3-yl]propano
ylamino]propan-2-yl
phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pter
idine-2,4-dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)n
ona-2,4,6,8-tetraen-1-ol;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4
R,8R)-4,8,12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide;hydrochloride"
},
{
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 "(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(E,2R,5R)-5,6-dimethylh
ept-3-en-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]
-4-methylidene-cyclohexan-1-ol;5-[(3aS,4S,6aR)-2-oxidanylidene-1,3,3a,4,6,6a-h
exahydrothieno[3,4-d]imidazol-4-yl]pentanoic
acid;2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-i
um-5-yl]ethanol;(2S)-2-[[4-[(2-azanyl-4-oxidanylidene-1H-pteridin-6-yl)methyla
mino]phenyl]carbonylamino]pentanedioic
acid;4,5-bis(hydroxymethyl)-2-methyl-pyridin-3-ol;(2R)-2-[(1S)-1,2-bis(oxidan
yl)ethyl]-3,4-bis(oxidanyl)-2H-furan-5-one;cobalt(2+);[5-(5,6-dimethylbenzimid
azol-1-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]
1-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-azanyl-2-oxidanylidene-ethyl)-7,12,17-tris(3
-azanyl-3-oxidanylidene-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetra
hydrocorrin-3-yl]propanoylamino]propan-2-yl
phosphate;3,3-dimethyl-2,4-bis(oxidanyl)-N-(3-oxidanylpropyl)butanamide;7,8-d
imethyl-10-[(2S,3S,4R)-2,3,4,5-tetrakis(oxidanyl)pentyl]benzo[g]pteridine-2,4-
dione;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,
8-tetraen-1-ol;pyridine-3-carboxamide;(2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,
12-trimethyltridecyl]-3,4-dihydrochromen-6-ol;cyanide;hydrochloride"
},
{
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 "cobaltous;(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(E,
1R,4R)-1,4,5-trimethylhex-2-enyl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]et
hylidene]-4-methylene-cyclohexanol;5-[(3aS,4S,6aR)-2-keto-1,3,3a,4,6,6a-hexahy
drothien[3,4-d]imidazol-4-yl]valeric
acid;(2S)-2-[[4-[(2-amino-4-keto-1H-pteridin-6-yl)methylamino]benzoyl]amino]g
lutaric
acid;(2R)-2-[(1S)-1,2-dihydroxyethyl]-3,4-dihydroxy-2H-furan-5-one;2,4-dihydr
oxy-N-(3-hydroxypropyl)-3,3-dimethyl-butyramide;[5-(5,6-dimethylbenzimidazol-1
-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl]
[1-methyl-2-[3-[(4Z,9Z,14Z)-2,13,18-tris(2-amino-2-keto-ethyl)-7,12,17-tris(3
-amino-3-keto-propyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydrocorri
n-3-yl]propanoylamino]ethyl]
phosphate;7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pter
idine-2,4-quinone;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl
)nona-2,4,6,8-tetraen-1-ol;2-methyl-4,5-dimethylol-pyridin-3-ol;nicotinamide;(
2R)-2,5,7,8-tetramethyl-2-[(4R,8R)-4,8,12-trimethyltridecyl]chroman-6-ol;thiam
in;cyanide;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C62H88N13O14P.C29H50O2.C28H44O.C20H30O.C19H19N7O6
.C17H20N4O6.C12H17N4OS.C10H16N2O3S.C9H19NO4.C8H11NO3.C6H6N2O.C6H8O6.CN.ClH.Co/
c1-29-20-39-40(21-30(29)2)75(28-70-39)57-52(84)53(41(27-76)87-57)89-90(85,86)8
8-31(3)26-69-49(83)18-19-59(8)37(22-46(66)80)56-62(11)61(10,25-48(68)82)36(14-
17-45(65)79)51(74-62)33(5)55-60(9,24-47(67)81)34(12-15-43(63)77)38(71-55)23-42
-58(6,7)35(13-16-44(64)78)50(72-42)32(4)54(59)73-56;1-20(2)12-9-13-21(3)14-10-
15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29;1-19(2)20(3)9-
10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4;1-16(
8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5;20-19-25-15-14(17(30)26-19
)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28;1-7-3-9-
10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15;1-8-11(
3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13;13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(
15)12-9;1-9(2,6-12)7(13)8(14)10-4-3-5-11;1-5-8(12)7(4-11)6(3-10)2-9-5;7-6(9)5-
2-1-3-8-4-5;7-1-2(8)5-3(9)4(10)6(11)12-5;1-2;;/h20-21,23,28,31,34-37,41,52-53,
57,76,84H,12-19,22,24-27H2,1-11H3,(H2,63,77)(H2,64,78)(H2,65,79)(H2,66,80)(H2,
67,81)(H2,68,82)(H,69,83)(H,85,86);20-22,30H,9-19H2,1-8H3;9-10,12-13,19-20,22,
25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3;6,8-9,11-13,21H,7,10,14-15H2,1-5H3;1-4,8,
12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30);3-4,11-12,14,22-25
H,5-6H2,1-2H3,(H,20,26,27);5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15);6-7,9H,1-5H2,(H
,13,14)(H2,11,12,15);7,11-13H,3-6H2,1-2H3,(H,10,14);2,10-12H,3-4H2,1H3;1-4H,(H
2,7,9);2,5,7-10H,1H2;;1H;/q;;;;;;+1;;;;;;-1;;+2/p-1/b42-23-,54-32-,55-33-;;10-
9+,23-12+,24-13-;9-6+,12-11+,16-8+,17-13+;;;;;;;;;;;/t;21-,22-,29-;20-,22+,25-
,26+,27-,28+;;12-;11-,12+,14-;;6-,7-,9-;;;;2-,5+;;;/m.10.00.0...0.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OEAZWGYJQSTMHE-XLYNUAQISA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "4503.256763"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C227H328ClCoN35O48PS2+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "4505"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC1=CC2=C(C=C1C)N(C
=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC4(C(C5=NC4=C(C6=NC(=CC7=NC(=C(C8=
NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)C)C(C7CCC(=O)N)(C)CC(=O)N)C(C6CCC(=O)N)(C)C)C)CC
(=O)N)C)O.CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O.CC1=C(C2=C(CC
C(O2)(C)CCCC(C)CCCC(C)CCCC(C)C)C(=C1O)C)C.CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.C
C1=NC=C(C(=C1O)CO)CO.CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C.CC(C)(C
O)C(C(=O)NCCCO)O.[C-]#N.C1C2C(C(S1)CCCCC(=O)O)NC(=O)N2.C1=CC(=CN=C1)C(=O)N.C1=
CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N.C(C(C1C(=C(C(=O
)O1)O)O)O)O.Cl.[Co+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC1=CC2=C(C=
C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5=N/C4=C(\C6=N/C(=C\
C7=N/C(=C(\C8=NC5(C(C8CCC(=O)N)(C)CC(=O)N)C)/C)/C(C7CCC(=O)N)(C)CC(=O)N)/C(C6C
CC(=O)N)(C)C)/C)CC(=O)N)C)O.CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)C[C@@H]([C@
@H]([C@@H](CO)O)O)O.CC1=C(C2=C(CC[C@@](O2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C(
=C1O)C)C.CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO.CC1=NC=C(C(=C1O)CO)CO.C[C@H](/C=C/
[C@H](C)C(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C.CC(C)(CO
)C(C(=O)NCCCO)O.[C-]#N.C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2.C1=CC(=CN=
C1)C(=O)N.C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3
)N.C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O)O)O.Cl.[Co+2]"
},
{
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 { 146, 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 "4501.250053"
}
},
count {
heavy-atom 315,
atom-chiral 32,
atom-chiral-def 18,
atom-chiral-undef 14,
bond-chiral 10,
bond-chiral-def 10,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 15,
tautomers -1
}
}
}