SMIRKS
[C:49]([C:50]([C:51]([C:52]([C:53]([C:54]([C:55]([H:105])([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([C:56](=[O:57])[C@@:58]([O:59][H:112])([C:60]([C:61](=[O:62])[O:63][H:113])([H:114])[H:115])[C:64]([N+:65]([C:66]([H:116])([H:117])[H:118])([C:67]([H:119])([H:120])[H:121])[C:68]([H:122])([H:123])[H:124])([H:125])[H:126])[H:127])([H:128])[H:129])([H:130])[H:131])([H:132])([H:133])[H:134]>>[H][C@@:58]([O:59][H:112])([C:60]([C:61](=[O:62])[O:63][H:113])([H:114])[H:115])[C:64]([N+:65]([C:66]([H:116])([H:117])[H:118])([C:67]([H:119])([H:120])[H:121])[C:68]([H:122])([H:123])[H:124])([H:125])[H:126].[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:56]([C:52]([C:51]([C:50]([C:49]([H:132])([H:133])[H:134])([H:130])[H:131])([H:128])[H:129])([C:53]([C:54]([C:55]([H:105])([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])[H:127])=[O:57])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1
Derived Operators
EVODEX.1-F117 - Elemental Balance
| P | 3 |
| O | 16 |
| C | 21 |
| S | 1 |
| N | 7 |
| H | 36 |
EVODEX.1-M20 - Mass Difference
767.1154799999999
EVODEX.1-E741 - Reaction Operator E
[#6:52]-[#6:53](=[#8:54])-[#6:55](-[#8:56])(-[#6:57])-[#6:61]>>[#6](-[#6](-[#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])-[#6@@](-[#8]-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](-[#16]-[#6:53](-[#6:52])=[#8:54])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#6:55](-[#8:56])(-[#6:57])(-[#6:61])-[H]
EVODEX.1-C114 - Reaction Operator C
[#6:2]-[#6:4]>>[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]-[#6:2])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#6:4]
EVODEX.1-N325 - Reaction Operator N
[#6:53]-[#6:54](-[#8:55])(-[#6:56])-[#6:60](=[#8:61])-[#6:62]>>[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]-[#6:60](=[#8:61])-[#6:62])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#6@@:54](-[#6:53])(-[#8:55])-[#6:56]
EVODEX.1-Em433 - Reaction Operator Em
[#6:53]-[#6:54](-[#8:55])(-[#6:56])-[#6:60](=[#8:61])-[#6:62]>>[#6]-[#16]-[#6:60](=[#8:61])-[#6:62].[H]-[#6:54](-[#6:53])(-[#8:55])-[#6:56]
EVODEX.1-Nm387 - Reaction Operator Nm
[#6:53]-[#6:54](-[#8:55])(-[#6:56])-[#6:60](=[#8:61])-[#6:62]>>[#6]-[#16]-[#6:60](=[#8:61])-[#6:62].[H]-[#6:54](-[#6:53])(-[#8:55])-[#6:56]
Source Full Reactions
EVODEX.1-R2038
[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:102])([H:103])[H:104])([C:3]([H:69])([H:70])[H:71])[C:4]([O:5][P:6](=[O:7])([O:8][H:72])[O:9][P:10](=[O:11])([O:12][H:73])[O:13][C:14]([C@@:15]1([H:74])[O:16][C@:17]([N:18]2:[C:19]([H:75]):[N:20]:[C:21]3:[C:22]([N:23]([H:76])[H:77]):[N:24]:[C:25]([H:78]):[N:26]:[C:27]:2:3)([H:79])[C@@:28]([O:29][H:80])([H:81])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:82])[O:35][H:83])[H:84])([H:85])[H:86])([H:87])[H:88])([O:37][H:89])[H:101])=[O:39])[H:100])([H:98])[H:99])([H:96])[H:97])=[O:44])[H:95])([H:93])[H:94])([H:91])[H:92].[C:49]([C:50]([C:51]([C:52]([C:53]([C:54]([C:55]([H:105])([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([C:56](=[O:57])[C@@:58]([O:59][H:112])([C:60]([C:61](=[O:62])[O:63][H:113])([H:114])[H:115])[C:64]([N+:65]([C:66]([H:116])([H:117])[H:118])([C:67]([H:119])([H:120])[H:121])[C:68]([H:122])([H:123])[H:124])([H:125])[H:126])[H:127])([H:128])[H:129])([H:130])[H:131])([H:132])([H:133])[H:134]>>[H][C@@:58]([O:59][H:112])([C:60]([C:61](=[O:62])[O:63][H:113])([H:114])[H:115])[C:64]([N+:65]([C:66]([H:116])([H:117])[H:118])([C:67]([H:119])([H:120])[H:121])[C:68]([H:122])([H:123])[H:124])([H:125])[H:126].[C:1]([C:2]([C:3]([H:69])([H:70])[H:71])([C:4]([O:5][P:6](=[O:7])([O:8][H:72])[O:9][P:10](=[O:11])([O:12][H:73])[O:13][C:14]([C@@:15]1([H:74])[O:16][C@:17]([N:18]2:[C:19]([H:75]):[N:20]:[C:21]3:[C:22]([N:23]([H:76])[H:77]):[N:24]:[C:25]([H:78]):[N:26]:[C:27]:2:3)([H:79])[C@@:28]([O:29][H:80])([H:81])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:82])[O:35][H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[C@@:36]([O:37][H:89])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:56]([C:52]([C:51]([C:50]([C:49]([H:132])([H:133])[H:134])([H:130])[H:131])([H:128])[H:129])([C:53]([C:54]([C:55]([H:105])([H:106])[H:107])([H:108])[H:109])([H:110])[H:111])[H:127])=[O:57])([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]