SMIRKS
[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S[C:49](=[O:50])[C:51]([C:52]([C:53](=[O:54])[O:55][H:89])([H:90])[H:91])([H:92])[H:93])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][S:67][C:66]([C:65]([C:63]([C:62]([C:61]([C:60]([C:59]([C:57]([N:56]([H:123])[H:124])=[O:58])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([H:115])[H:116])([S:64][H:108])[H:114])([H:112])[H:113])([H:110])[H:111]>>[C:49](=[O:50])([C:51]([C:52]([C:53](=[O:54])[O:55][H:89])([H:90])[H:91])([H:92])[H:93])[S:67][C:66]([C:65]([C:63]([C:62]([C:61]([C:60]([C:59]([C:57]([N:56]([H:123])[H:124])=[O:58])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([H:115])[H:116])([S:64][H:108])[H:114])([H:112])[H:113])([H:110])[H:111]
Derived Operators
EVODEX.1-F49 - Elemental Balance
| P | -3 |
| O | -16 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -36 |
EVODEX.1-M7 - Mass Difference
-767.1154799999999
EVODEX.1-E542 - Reaction Operator E
[#6:15]-[#6:16](=[#8:17])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H].[#16:66](-[#6:67])-[H]>>[#6:15]-[#6:16](=[#8:17])-[#16:66]-[#6:67]
EVODEX.1-C305 - Reaction Operator C
[H]-[#16:27].[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:43])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#16:27]-[#6:43]
EVODEX.1-N351 - Reaction Operator N
[H]-[#16:27]-[#6:26].[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:43](-[#6:42])=[#8:44])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[#6:26]-[#16:27]-[#6:43](-[#6:42])=[#8:44]
EVODEX.1-Em447 - Reaction Operator Em
[H]-[#16:27]-[#6:26].[#6]-[#16]-[#6:43](-[#6:42])=[#8:44]>>[#6:26]-[#16:27]-[#6:43](-[#6:42])=[#8:44]
EVODEX.1-Nm400 - Reaction Operator Nm
[H]-[#16:27]-[#6:26].[#6]-[#16]-[#6:43](-[#6:42])=[#8:44]>>[#6:26]-[#16:27]-[#6:43](-[#6:42])=[#8:44]
Source Full Reactions
EVODEX.1-R2527
[C:1]([C:2]([C:3]([H:68])([H:69])[H:70])([C:4]([O:5][P:6](=[O:7])([O:8][H:71])[O:9][P:10](=[O:11])([O:12][H:72])[O:13][C:14]([C@@:15]1([H:73])[O:16][C@:17]([N:18]2:[C:19]([H:74]):[N:20]:[C:21]3:[C:22]([N:23]([H:75])[H:76]):[N:24]:[C:25]([H:77]):[N:26]:[C:27]:2:3)([H:78])[C@@:28]([O:29][H:79])([H:80])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:81])[O:35][H:82])[H:83])([H:84])[H:85])([H:86])[H:87])[C@@:36]([O:37][H:88])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:49](=[O:50])[C:51]([C:52]([C:53](=[O:54])[O:55][H:89])([H:90])[H:91])([H:92])[H:93])([H:94])[H:95])([H:96])[H:97])[H:98])([H:99])[H:100])([H:101])[H:102])[H:103])[H:104])([H:105])([H:106])[H:107].[H][S:67][C:66]([C:65]([C:63]([C:62]([C:61]([C:60]([C:59]([C:57]([N:56]([H:123])[H:124])=[O:58])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([H:115])[H:116])([S:64][H:108])[H:114])([H:112])[H:113])([H:110])[H:111]>>[C:49](=[O:50])([C:51]([C:52]([C:53](=[O:54])[O:55][H:89])([H:90])[H:91])([H:92])[H:93])[S:67][C:66]([C:65]([C:63]([C:62]([C:61]([C:60]([C:59]([C:57]([N:56]([H:123])[H:124])=[O:58])([H:121])[H:122])([H:119])[H:120])([H:117])[H:118])([H:115])[H:116])([S:64][H:108])[H:114])([H:112])[H:113])([H:110])[H:111].[H][S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:105])([H:106])[H:107])([C:3]([H:68])([H:69])[H:70])[C:4]([O:5][P:6](=[O:7])([O:8][H:71])[O:9][P:10](=[O:11])([O:12][H:72])[O:13][C:14]([C@@:15]1([H:73])[O:16][C@:17]([N:18]2:[C:19]([H:74]):[N:20]:[C:21]3:[C:22]([N:23]([H:75])[H:76]):[N:24]:[C:25]([H:77]):[N:26]:[C:27]:2:3)([H:78])[C@@:28]([O:29][H:79])([H:80])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:81])[O:35][H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([O:37][H:88])[H:104])=[O:39])[H:103])([H:101])[H:102])([H:99])[H:100])=[O:44])[H:98])([H:96])[H:97])([H:94])[H:95]