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]([C:63]([C:64](=[O:65])[C@@:66]([O:67][H:113])([C:68]([C:69](=[O:70])[O:71][H:114])([H:115])[H:116])[C:72]([N+:73]([C:74]([H:117])([H:118])[H:119])([C:75]([H:120])([H:121])[H:122])[C:76]([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:153])([H:154])[H:155])([H:156])([H:157])[H:158]>>[H][C@@:66]([O:67][H:113])([C:68]([C:69](=[O:70])[O:71][H:114])([H:115])[H:116])[C:72]([N+:73]([C:74]([H:117])([H:118])[H:119])([C:75]([H:120])([H:121])[H:122])[C:76]([H:123])([H:124])[H:125])([H:126])[H:127].[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:64]([C:63]([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:156])([H:157])[H:158])([H:154])[H:155])([H:152])[H:153])([H:150])[H:151])([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])=[O:65])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-R2027
[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:110])([H:111])[H:112])([C:3]([H:77])([H:78])[H:79])[C:4]([O:5][P:6](=[O:7])([O:8][H:80])[O:9][P:10](=[O:11])([O:12][H:81])[O:13][C:14]([C@@:15]1([H:82])[O:16][C@:17]([N:18]2:[C:19]([H:83]):[N:20]:[C:21]3:[C:22]([N:23]([H:84])[H:85]):[N:24]:[C:25]([H:86]):[N:26]:[C:27]:2:3)([H:87])[C@@:28]([O:29][H:88])([H:89])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:90])[O:35][H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([O:37][H:97])[H:109])=[O:39])[H:108])([H:106])[H:107])([H:104])[H:105])=[O:44])[H:103])([H:101])[H:102])([H:99])[H:100].[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]([C:63]([C:64](=[O:65])[C@@:66]([O:67][H:113])([C:68]([C:69](=[O:70])[O:71][H:114])([H:115])[H:116])[C:72]([N+:73]([C:74]([H:117])([H:118])[H:119])([C:75]([H:120])([H:121])[H:122])[C:76]([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:153])([H:154])[H:155])([H:156])([H:157])[H:158]>>[H][C@@:66]([O:67][H:113])([C:68]([C:69](=[O:70])[O:71][H:114])([H:115])[H:116])[C:72]([N+:73]([C:74]([H:117])([H:118])[H:119])([C:75]([H:120])([H:121])[H:122])[C:76]([H:123])([H:124])[H:125])([H:126])[H:127].[C:1]([C:2]([C:3]([H:77])([H:78])[H:79])([C:4]([O:5][P:6](=[O:7])([O:8][H:80])[O:9][P:10](=[O:11])([O:12][H:81])[O:13][C:14]([C@@:15]1([H:82])[O:16][C@:17]([N:18]2:[C:19]([H:83]):[N:20]:[C:21]3:[C:22]([N:23]([H:84])[H:85]):[N:24]:[C:25]([H:86]):[N:26]:[C:27]:2:3)([H:87])[C@@:28]([O:29][H:88])([H:89])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:90])[O:35][H:91])[H:92])([H:93])[H:94])([H:95])[H:96])[C@@:36]([O:37][H:97])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:64]([C:63]([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:156])([H:157])[H:158])([H:154])[H:155])([H:152])[H:153])([H:150])[H:151])([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])=[O:65])([H:99])[H:100])([H:101])[H:102])[H:103])([H:104])[H:105])([H:106])[H:107])[H:108])[H:109])([H:110])([H:111])[H:112]