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]([Br:53])([H:107])[H:108])([H:109])[H:110])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[N:54]([C:55]1:[N:56]:[C:57]([H:125]):[N:58]:[C:59]2:[C:60]:1:[N:61]:[C:62]([H:126]):[N:63]:2[C@:64]1([H:127])[O:65][C@@:66]([C:67]([O:68][P:69](=[O:70])([O:71][H:128])[O:72][H:129])([H:130])[H:131])([H:132])[C@:73]([O:74][H:133])([H:134])[C@:75]1([O:76][H:135])[H:136])([H:137])[H:138]>>[C:49](=[O:50])([C:51]([C:52]([Br:53])([H:107])[H:108])([H:109])[H:110])[O:71][H:128].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:69]([O:68][C:67]([C@@:66]1([H:132])[O:65][C@:64]([N:63]2:[C:59]3:[N:58]:[C:57]([H:125]):[N:56]:[C:55]([N:54]([H:137])[H:138]):[C:60]:3:[N:61]:[C:62]:2[H:126])([H:127])[C@@:75]([O:76][H:135])([H:136])[C@@:73]1([O:74][H:133])[H:134])([H:130])[H:131])(=[O:70])[O:72][H:129]
Derived Operators
EVODEX.1-F374 - Elemental Balance
| P | -1 |
| O | -9 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -32 |
EVODEX.1-M376 - Mass Difference
-589.1722599999999
EVODEX.1-E1166 - Reaction Operator E
[#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]-[#6:49](=[#8:50])-[#6@:51])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:80]-[#15:81](=[#8:82])(-[#8:83]-[H:143])-[#8:84]>>[#6:49](=[#8:50])(-[#6@:51])-[#8:83]-[H:143].[#8:80]-[#15:81](=[#8:82])(-[#8:84])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H]
EVODEX.1-C767 - Reaction Operator C
[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]-[#6:49])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.([#15:81]-[#8:83].[#6@:85]-[#6@:87])>>[#6:49]-[#8:83].([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:81].[#6@@:87]-[#6@@:85])
EVODEX.1-N978 - Reaction Operator N
[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]-[#6:49](=[#8:50])-[#6@:51])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.([#8:80]-[#15:81](=[#8:82])(-[#8:83]-[H:143])-[#8:84].[#8:86]-[#6@@:85](-[#6@@:78])(-[H:149])-[#6@:87](-[#6@:76])(-[#8:88])-[H:151])>>[#6:49](=[#8:50])(-[#6@:51])-[#8:83]-[H:143].([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:81](-[#8:80])(=[#8:82])-[#8:84].[#8:88]-[#6@:87](-[#6@:76])(-[H:151])-[#6@@:85](-[#6@@:78])(-[#8:86])-[H:149])
EVODEX.1-Em140 - Reaction Operator Em
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[#8:80]-[#15:81](=[#8:82])(-[#8:83])-[#8:84]>>[#6:49](=[#8:50])(-[#6:51])-[#8:83].[#15]-[#8]-[#15:81](-[#8:80])(=[#8:82])-[#8:84]
EVODEX.1-Nm173 - Reaction Operator Nm
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[#8:80]-[#15:81](=[#8:82])(-[#8:83])-[#8:84]>>[#6:49](=[#8:50])(-[#6:51])-[#8:83].[#15]-[#8]-[#15:81](-[#8:80])(=[#8:82])-[#8:84]
Source Full Reactions
EVODEX.1-R7232
[C:1]([C:2]([C:3]([H:86])([H:87])[H:88])([C:4]([O:5][P:6](=[O:7])([O:8][H:89])[O:9][P:10](=[O:11])([O:12][H:90])[O:13][C:14]([C@@:15]1([H:91])[O:16][C@:17]([N:18]2:[C:19]([H:92]):[N:20]:[C:21]3:[C:22]([N:23]([H:93])[H:94]):[N:24]:[C:25]([H:95]):[N:26]:[C:27]:2:3)([H:96])[C@@:28]([O:29][H:97])([H:98])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:99])[O:35][H:100])[H:101])([H:102])[H:103])([H:104])[H:105])[C@@:36]([O:37][H:106])([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]([Br:53])([H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119])[H:120])[H:121])([H:122])([H:123])[H:124].[N:54]([C:55]1:[N:56]:[C:57]([H:125]):[N:58]:[C:59]2:[C:60]:1:[N:61]:[C:62]([H:126]):[N:63]:2[C@:64]1([H:127])[O:65][C@@:66]([C:67]([O:68][P:69](=[O:70])([O:71][H:128])[O:72][H:129])([H:130])[H:131])([H:132])[C@:73]([O:74][H:133])([H:134])[C@:75]1([O:76][H:135])[H:136])([H:137])[H:138].[H][O:79][P:78](=[O:77])([O:80][H:140])[O:81][P:82](=[O:83])([O:84][H:141])[O:85][H:142]>>[C:49](=[O:50])([C:51]([C:52]([Br:53])([H:107])[H:108])([H:109])[H:110])[O:71][H:128].[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:122])([H:123])[H:124])([C:3]([H:86])([H:87])[H:88])[C:4]([O:5][P:6](=[O:7])([O:8][H:89])[O:9][P:10](=[O:11])([O:12][H:90])[O:13][C:14]([C@@:15]1([H:91])[O:16][C@:17]([N:18]2:[C:19]([H:92]):[N:20]:[C:21]3:[C:22]([N:23]([H:93])[H:94]):[N:24]:[C:25]([H:95]):[N:26]:[C:27]:2:3)([H:96])[C@@:28]([O:29][H:97])([H:98])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:99])[O:35][H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([O:37][H:106])[H:121])=[O:39])[H:120])([H:118])[H:119])([H:116])[H:117])=[O:44])[H:115])([H:113])[H:114])([H:111])[H:112].[N:54]([C:55]1:[N:56]:[C:57]([H:125]):[N:58]:[C:59]2:[C:60]:1:[N:61]:[C:62]([H:126]):[N:63]:2[C@:64]1([H:127])[O:65][C@@:66]([C:67]([O:68][P:69](=[O:70])([O:72][H:129])[O:79][P:78](=[O:77])([O:80][H:140])[O:81][P:82](=[O:83])([O:84][H:141])[O:85][H:142])([H:130])[H:131])([H:132])[C@:73]([O:74][H:133])([H:134])[C@:75]1([O:76][H:135])[H:136])([H:137])[H:138]