SMIRKS
[C:49]([C:50]([C:51]([C:52]([C:53]([C:54]([C:55]([C:56]([C:57]([C:58]([C:59]([C:60]([C:61]([C:62](=[O:63])[C@@:64]([O:65][H:111])([C:66]([C:67](=[O:68])[O:69][H:112])([H:113])[H:114])[C:70]([N+:71]([C:72]([H:115])([H:116])[H:117])([C:73]([H:118])([H:119])[H:120])[C:74]([H:121])([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:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([H:146])[H:147])([H:148])[H:149])([H:150])([H:151])[H:152]>>[H][C@@:64]([O:65][H:111])([C:66]([C:67](=[O:68])[O:69][H:112])([H:113])[H:114])[C:70]([N+:71]([C:72]([H:115])([H:116])[H:117])([C:73]([H:118])([H:119])[H:120])[C:74]([H:121])([H:122])[H:123])([H:124])[H:125].[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:62]([C:61]([C:60]([C:59]([C:58]([C:57]([C:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:150])([H:151])[H:152])([H:148])[H:149])([H:146])[H:147])([H:144])[H:145])([H:142])[H:143])([H:140])[H:141])([H:138])[H:139])([H:136])[H:137])([H:134])[H:135])([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])=[O:63])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-R2036
[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:108])([H:109])[H:110])([C:3]([H:75])([H:76])[H:77])[C:4]([O:5][P:6](=[O:7])([O:8][H:78])[O:9][P:10](=[O:11])([O:12][H:79])[O:13][C:14]([C@@:15]1([H:80])[O:16][C@:17]([N:18]2:[C:19]([H:81]):[N:20]:[C:21]3:[C:22]([N:23]([H:82])[H:83]):[N:24]:[C:25]([H:84]):[N:26]:[C:27]:2:3)([H:85])[C@@:28]([O:29][H:86])([H:87])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:88])[O:35][H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([O:37][H:95])[H:107])=[O:39])[H:106])([H:104])[H:105])([H:102])[H:103])=[O:44])[H:101])([H:99])[H:100])([H:97])[H:98].[C:49]([C:50]([C:51]([C:52]([C:53]([C:54]([C:55]([C:56]([C:57]([C:58]([C:59]([C:60]([C:61]([C:62](=[O:63])[C@@:64]([O:65][H:111])([C:66]([C:67](=[O:68])[O:69][H:112])([H:113])[H:114])[C:70]([N+:71]([C:72]([H:115])([H:116])[H:117])([C:73]([H:118])([H:119])[H:120])[C:74]([H:121])([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:135])([H:136])[H:137])([H:138])[H:139])([H:140])[H:141])([H:142])[H:143])([H:144])[H:145])([H:146])[H:147])([H:148])[H:149])([H:150])([H:151])[H:152]>>[H][C@@:64]([O:65][H:111])([C:66]([C:67](=[O:68])[O:69][H:112])([H:113])[H:114])[C:70]([N+:71]([C:72]([H:115])([H:116])[H:117])([C:73]([H:118])([H:119])[H:120])[C:74]([H:121])([H:122])[H:123])([H:124])[H:125].[C:1]([C:2]([C:3]([H:75])([H:76])[H:77])([C:4]([O:5][P:6](=[O:7])([O:8][H:78])[O:9][P:10](=[O:11])([O:12][H:79])[O:13][C:14]([C@@:15]1([H:80])[O:16][C@:17]([N:18]2:[C:19]([H:81]):[N:20]:[C:21]3:[C:22]([N:23]([H:82])[H:83]):[N:24]:[C:25]([H:84]):[N:26]:[C:27]:2:3)([H:85])[C@@:28]([O:29][H:86])([H:87])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:88])[O:35][H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[C@@:36]([O:37][H:95])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:62]([C:61]([C:60]([C:59]([C:58]([C:57]([C:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:150])([H:151])[H:152])([H:148])[H:149])([H:146])[H:147])([H:144])[H:145])([H:142])[H:143])([H:140])[H:141])([H:138])[H:139])([H:136])[H:137])([H:134])[H:135])([H:132])[H:133])([H:130])[H:131])([H:128])[H:129])([H:126])[H:127])=[O:63])([H:97])[H:98])([H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[H:105])[H:106])[H:107])([H:108])([H:109])[H:110]