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72,
74,
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258,
227,
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231,
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233,
265,
234,
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236,
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232,
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287,
286,
288,
289,
291,
292,
276,
297,
298,
294,
301,
302,
304,
306,
303,
560,
561,
562,
563,
564,
565,
566,
567,
568,
569,
570,
571,
574,
575,
588,
589,
340,
344,
347,
596,
597,
321,
322,
323,
324,
325,
326,
327,
328,
329,
330,
331,
333,
334,
335,
342,
601,
336,
602,
603,
339,
341,
346,
604,
348,
364,
389,
392,
253,
307,
321,
254,
308,
322,
255,
309,
323,
256,
310,
324,
257,
311,
325,
258,
312,
326,
259,
313,
327,
260,
314,
328,
261,
315,
329,
262,
316,
330,
264,
317,
331,
265,
318,
333,
266,
319,
334,
269,
320,
335,
271,
332,
336,
274,
337,
339,
275,
338,
341,
296,
345,
348,
300,
349,
364,
306,
388,
389,
321,
368,
322,
369,
323,
370,
324,
371,
325,
372,
326,
373,
327,
374,
328,
375,
329,
376,
330,
377,
331,
378,
333,
379,
334,
380,
335,
381,
336,
382,
339,
383,
341,
385,
344,
391,
392,
348,
387,
364,
390,
368,
605,
606,
369,
607,
608,
370,
609,
610,
371,
611,
612,
372,
613,
614,
373,
615,
616,
375,
617,
618,
374,
619,
620,
376,
621,
622,
377,
623,
624,
378,
625,
626,
379,
628,
629,
380,
630,
631,
381,
632,
633,
382,
634,
635,
383,
637,
638,
385,
639,
640,
389,
394,
387,
641,
642,
390,
643,
644,
392,
396,
394,
646,
647,
396,
648,
649,
221,
238,
397,
222,
239,
398,
223,
240,
399,
224,
241,
400,
225,
242,
401,
226,
243,
402,
227,
244,
403,
228,
245,
404,
229,
246,
405,
230,
247,
406,
231,
248,
407,
233,
249,
408,
234,
250,
409,
277,
410,
278,
411,
279,
412,
280,
413,
281,
414,
282,
415,
283,
416,
284,
417,
285,
418,
286,
419,
287,
420,
236,
252,
421,
289,
422,
288,
423,
237,
263,
424,
292,
425,
291,
426,
253,
427,
428,
254,
429,
430,
255,
431,
432,
256,
433,
434,
257,
435,
436,
258,
437,
438,
259,
439,
440,
260,
441,
442,
261,
443,
444,
262,
445,
446,
264,
447,
448,
265,
449,
450,
266,
451,
452,
267,
272,
453,
269,
454,
455,
456,
457,
458,
459,
460,
461,
462,
463,
464,
467,
271,
465,
466,
468,
469,
470,
298,
471,
270,
273,
472,
473,
297,
474,
475,
274,
476,
477,
275,
478,
479,
480,
481,
290,
293,
482,
483,
484,
485,
486,
487,
488,
489,
490,
491,
492,
493,
494,
495,
496,
497,
498,
499,
500,
501,
502,
503,
504,
505,
506,
507,
508,
302,
509,
510,
511,
512,
513,
296,
514,
515,
295,
299,
516,
301,
517,
518,
519,
520,
521,
522,
300,
523,
524,
525,
526,
527,
528,
529,
304,
305,
530,
346,
531,
306,
532,
533,
534,
350,
535,
351,
536,
352,
537,
353,
538,
354,
539,
355,
540,
356,
541,
357,
542,
358,
543,
359,
544,
360,
545,
361,
546,
362,
547,
363,
548,
365,
549,
366,
550,
367,
551,
342,
347,
552,
343,
553,
344,
554,
555,
556,
384,
557,
558,
559,
572,
573,
386,
576,
368,
577,
369,
578,
370,
579,
371,
580,
372,
581,
373,
582,
374,
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375,
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376,
585,
377,
586,
378,
587,
379,
590,
380,
591,
381,
592,
382,
593,
383,
594,
385,
595,
387,
598,
390,
599,
393,
600,
395,
627,
394,
636,
396,
645
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single,
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single,
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single,
single,
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single,
single,
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double,
double,
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double,
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double,
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double,
double,
single,
single,
double,
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single,
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double,
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double,
double,
single,
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single,
single,
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single,
double,
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
}
},
stereo {
tetrahedral {
center 208,
above 38,
top 238,
bottom 221,
below 397,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 209,
above 39,
top 239,
bottom 222,
below 398,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 210,
above 40,
top 240,
bottom 223,
below 399,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 211,
above 41,
top 241,
bottom 224,
below 400,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 212,
above 44,
top 242,
bottom 225,
below 401,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 213,
above 42,
top 243,
bottom 226,
below 402,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 214,
above 43,
top 244,
bottom 227,
below 403,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 215,
above 45,
top 245,
bottom 228,
below 404,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 216,
above 46,
top 246,
bottom 229,
below 405,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 217,
above 47,
top 247,
bottom 230,
below 406,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 218,
above 48,
top 248,
bottom 231,
below 407,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 219,
above 49,
top 249,
bottom 233,
below 408,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 220,
above 50,
top 250,
bottom 234,
below 409,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 221,
above 21,
top 208,
bottom 277,
below 410,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 222,
above 22,
top 209,
bottom 278,
below 411,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 223,
above 23,
top 210,
bottom 279,
below 412,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 224,
above 24,
top 211,
bottom 280,
below 413,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 225,
above 25,
top 212,
bottom 281,
below 414,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 226,
above 26,
top 213,
bottom 282,
below 415,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 227,
above 27,
top 214,
bottom 283,
below 416,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 228,
above 28,
top 215,
bottom 284,
below 417,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 229,
above 29,
top 216,
bottom 285,
below 418,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 230,
above 30,
top 217,
bottom 286,
below 419,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 231,
above 31,
top 218,
bottom 287,
below 420,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 232,
above 51,
top 252,
bottom 236,
below 421,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 233,
above 32,
top 219,
bottom 289,
below 422,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 234,
above 33,
top 220,
bottom 288,
below 423,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 235,
above 52,
top 263,
bottom 237,
below 424,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 236,
above 34,
top 232,
bottom 292,
below 425,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 237,
above 35,
top 235,
bottom 291,
below 426,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 251,
above 53,
top 272,
bottom 267,
below 453,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 253,
above 21,
top 145,
bottom 238,
below 456,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 254,
above 22,
top 146,
bottom 239,
below 457,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 255,
above 23,
top 147,
bottom 240,
below 458,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 256,
above 24,
top 148,
bottom 241,
below 459,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 257,
above 25,
top 149,
bottom 242,
below 460,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 258,
above 26,
top 150,
bottom 243,
below 461,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 259,
above 27,
top 151,
bottom 244,
below 462,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 260,
above 28,
top 152,
bottom 245,
below 463,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 261,
above 29,
top 153,
bottom 246,
below 464,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 262,
above 30,
top 154,
bottom 247,
below 467,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 264,
above 31,
top 155,
bottom 248,
below 468,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 265,
above 32,
top 156,
bottom 249,
below 469,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 266,
above 33,
top 157,
bottom 250,
below 470,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 267,
above 36,
top 251,
bottom 298,
below 471,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 268,
above 55,
top 273,
bottom 270,
below 472,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 269,
above 34,
top 158,
bottom 252,
below 473,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 270,
above 37,
top 268,
bottom 297,
below 474,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 271,
above 35,
top 159,
bottom 263,
below 475,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 274,
above 36,
top 160,
bottom 272,
below 480,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 275,
above 37,
top 161,
bottom 273,
below 481,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 276,
above 72,
top 293,
bottom 290,
below 482,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 290,
above 54,
top 276,
bottom 302,
below 509,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 294,
above 75,
top 299,
bottom 295,
below 516,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 295,
above 56,
top 294,
bottom 301,
below 517,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 296,
above 54,
top 162,
bottom 293,
below 518,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 300,
above 56,
top 163,
bottom 299,
below 525,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 303,
above 79,
top 305,
bottom 304,
below 530,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 304,
above 78,
top 303,
bottom 346,
below 531,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 306,
above 78,
top 164,
bottom 305,
below 534,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 340,
above 110,
top 342,
bottom 347,
below 552,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 342,
above 132,
top 343,
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},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 176, 10, 2 }
},
{
urn {
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datatype uint,
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version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 124
},
{
urn {
label "Count",
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datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 43
},
{
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 122
},
{
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 '00000371F07FFE038000000000000000000000000001224489122040
81020000000000000000001E00100820000814E18006010003400710A840226674808000010002
000800001800108110020080000E4000071602030000B030020000000000000000000000000000
000000000000000000'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 "[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5
R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin
-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-a
mino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-
[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-ox
o-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S
,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimid
in-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4
-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-
2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-
oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,
3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrim
idin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-2-(hydroxymethyl)t
etrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-
hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxyme
thyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-y
l]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl
]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofur
an-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phos
phoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahy
drofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydrox
y-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]t
etrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-
hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxyme
thyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-y
l]oxy-hydroxy-phosphoryl]oxymethyl]tetrahydrofuran-3-yl]oxy-hydroxy-phosphoryl
]oxymethyl]tetrahydrofuran-3-yl]
[(2R,3S,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3-hydroxy-tetrahydrofuran-2-yl]m
ethyl hydrogen phosphate"
},
{
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 "[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R
)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidin
yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino
-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R
,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyr
imidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4
-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-
[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo
-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R
)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidin
yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino
-2-oxo-1-pyrimidinyl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-[[[(2R
,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-2-(hydroxymethyl)-3-oxolanyl]oxy-hydro
xyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl
]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-
3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]o
xymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyph
osphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy
-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-ox
olanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxyme
thyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosph
oryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hyd
roxyphosphoryl]oxymethyl]-3-oxolanyl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolan
yl]oxy-hydroxyphosphoryl]oxymethyl]-3-oxolanyl]
[(2R,3S,5R)-5-(4-amino-2-oxo-1-pyrimidinyl)-3-hydroxy-2-oxolanyl]methyl
hydrogen phosphate"
},
{
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 "[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin
-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-
[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R
,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3
S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5
-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino
-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyr
imidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-
yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[
(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S
I>,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R<
/I>)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4
-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-
oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimi
din-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)
-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydro
xymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyph
osphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy
-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxola
n-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyme
thyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosph
oryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hyd
roxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-
yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl
]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl
]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxy
phosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxo
lan-2-yl]methyl hydrogen phosphate"
},
{
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 "[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R
)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-
yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino
-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R
,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimi
din-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4
-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-
[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxo
pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R
)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-
yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino
-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R
,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydro
xyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl
]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]o
xolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]o
xymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyph
osphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy
-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxola
n-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxyme
thyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosph
oryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hyd
roxyphosphoryl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-
yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl]
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl
hydrogen phosphate"
},
{
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 "[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-
[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4
-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanyl
idene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-
yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R
)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-ox
idanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimi
din-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R
,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azany
l-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-
pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-
[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4
-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanyl
idene-pyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-
yl)-2-[[[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-[[[(2R,3S,5R
)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy
-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]o
xolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphor
yl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxi
danyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxola
n-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]o
xymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidany
l-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-
yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxyme
thyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-ph
osphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]o
xy-oxidanyl-phosphoryl]oxymethyl]oxolan-3-yl]oxy-oxidanyl-phosphoryl]oxymethyl
]oxolan-3-yl]
[(2R,3S,5R)-5-(4-azanyl-2-oxidanylidene-pyrimidin-1-yl)-3-oxidanyl-oxolan-2-y
l]methyl hydrogen phosphate"
},
{
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 "[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5
R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidi
n-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-a
mino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3
-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-ke
to-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S
,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimi
din-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4
-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)
-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-
keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,
3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyri
midin-1-yl)-3-[[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-3-hydroxy-tetrahy
drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydr
oxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahy
drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydr
oxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahy
drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydr
oxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahy
drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydr
oxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahy
drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydr
oxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahy
drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydr
oxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahy
drofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-tetrahydrofuran-2-yl]methyl
[(2R,3S,5R)-5-(4-amino-2-keto-pyrimidin-1-yl)-2-methylol-tetrahydrofuran-3-yl
] hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C189H253N63O124P20/c190-127-1-22-232(169(255)211-
127)148-43-85(254)107(337-148)65-316-377(276,277)358-87-45-150(234-24-3-129(19
2)213-171(234)257)339-109(87)67-318-379(280,281)360-89-47-152(236-26-5-131(194
)215-173(236)259)341-111(89)69-320-381(284,285)362-91-49-154(238-28-7-133(196)
217-175(238)261)343-113(91)71-322-383(288,289)364-93-51-156(240-30-9-135(198)2
19-177(240)263)345-115(93)73-324-385(292,293)366-95-53-158(242-32-11-137(200)2
21-179(242)265)347-117(95)75-326-387(296,297)368-97-55-160(244-34-13-139(202)2
23-181(244)267)349-119(97)77-328-389(300,301)370-99-57-162(246-36-15-141(204)2
25-183(246)269)351-121(99)79-330-391(304,305)372-101-59-164(248-38-17-143(206)
227-185(248)271)353-123(101)81-332-393(308,309)374-103-61-166(250-40-19-145(20
8)229-187(250)273)355-125(103)83-334-395(312,313)376-105-63-168(252-42-21-147(
210)231-189(252)275)356-126(105)84-335-396(314,315)375-104-62-167(251-41-20-14
6(209)230-188(251)274)354-124(104)82-333-394(310,311)373-102-60-165(249-39-18-
144(207)228-186(249)272)352-122(102)80-331-392(306,307)371-100-58-163(247-37-1
6-142(205)226-184(247)270)350-120(100)78-329-390(302,303)369-98-56-161(245-35-
14-140(203)224-182(245)268)348-118(98)76-327-388(298,299)367-96-54-159(243-33-
12-138(201)222-180(243)266)346-116(96)74-325-386(294,295)365-94-52-157(241-31-
10-136(199)220-178(241)264)344-114(94)72-323-384(290,291)363-92-50-155(239-29-
8-134(197)218-176(239)262)342-112(92)70-321-382(286,287)361-90-48-153(237-27-6
-132(195)216-174(237)260)340-110(90)68-319-380(282,283)359-88-46-151(235-25-4-
130(193)214-172(235)258)338-108(88)66-317-378(278,279)357-86-44-149(336-106(86
)64-253)233-23-2-128(191)212-170(233)256/h1-42,85-126,148-168,253-254H,43-84H2
,(H,276,277)(H,278,279)(H,280,281)(H,282,283)(H,284,285)(H,286,287)(H,288,289)
(H,290,291)(H,292,293)(H,294,295)(H,296,297)(H,298,299)(H,300,301)(H,302,303)(
H,304,305)(H,306,307)(H,308,309)(H,310,311)(H,312,313)(H,314,315)(H2,190,211,2
55)(H2,191,212,256)(H2,192,213,257)(H2,193,214,258)(H2,194,215,259)(H2,195,216
,260)(H2,196,217,261)(H2,197,218,262)(H2,198,219,263)(H2,199,220,264)(H2,200,2
21,265)(H2,201,222,266)(H2,202,223,267)(H2,203,224,268)(H2,204,225,269)(H2,205
,226,270)(H2,206,227,271)(H2,207,228,272)(H2,208,229,273)(H2,209,230,274)(H2,2
10,231,275)/t85-,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+,148+,149+,150+,151+,152+,1
53+,154+,155+,156+,157+,158+,159+,160+,161+,162+,163+,164+,165+,166+,167+,168+
/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GVPLCJARHOFQCK-LHMYWWHPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -483, 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 "6010.0247578"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C189H253N63O124P20"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "6011"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OC3CC(OC3COP(=O)(O)OC4C
C(OC4COP(=O)(O)OC5CC(OC5COP(=O)(O)OC6CC(OC6COP(=O)(O)OC7CC(OC7COP(=O)(O)OC8CC(
OC8COP(=O)(O)OC9CC(OC9COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC
1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1C
OP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1COP
(=O)(O)OC1CC(OC1COP(=O)(O)OC1CC(OC1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=
NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC
(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=
CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1
C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)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 "C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)COP(=O)(O)O[C@H]3C[C
@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]
5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6COP(=O)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=O)(O)O
[C@H]8C[C@@H](O[C@@H]8COP(=O)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=O)(O)O[C@H]1C[C@@H
](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1CO
P(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@
H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O
[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=
O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O[C@H]1
C[C@@H](O[C@@H]1CO)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1
=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=N
C1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(
=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)N1C=C
C(=NC1=O)N)N1C=CC(=NC1=O)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 { 258, 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 "6008.0180481"
}
},
count {
heavy-atom 396,
atom-chiral 63,
atom-chiral-def 63,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}