SMIRKS
[H]O[C:56]([C:55](=[C:54]([C:53]1:[C:52]([H:133]):[C:51]([O:50][C:49]([H:144])([H:145])[H:146]):[C:63]([O:64][C:65]([H:141])([H:142])[H:143]):[C:60]([O:61][C:62]([H:138])([H:139])[H:140]):[C:59]:1[H:137])[H:136])[H:135])=[O:57].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])[O:84][P:85](=[O:86])([O:87][H:151])[O:88][P:89](=[O:90])([O:91][H:152])[O:92][H:153]>>[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:55](=[C:54]([C:53]2:[C:52]([H:133]):[C:51]([O:50][C:49]([H:144])([H:145])[H:146]):[C:63]([O:64][C:65]([H:141])([H:142])[H:143]):[C:60]([O:61][C:62]([H:138])([H:139])[H:140]):[C:59]:2[H:137])[H:136])[H:135])=[O:57])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:84][P:85](=[O:86])([O:87][H:151])[O:88][P:89](=[O:90])([O:91][H:152])[O:92][H:153]
Derived Operators
EVODEX.1-F120 - Elemental Balance
| P | 2 |
| O | 9 |
| C | 11 |
| S | 1 |
| N | 2 |
| H | 22 |
EVODEX.1-M111 - Mass Difference
420.05226
EVODEX.1-C147 - Reaction Operator C
[H]-[#8]-[#6:15].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:102]>>[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]-[#6:15])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:102]
EVODEX.1-N63 - Reaction Operator N
[H]-[#8]-[#6:15](-[#6:14])=[#8:16].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:102]-[#15:103]>>[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]-[#6:15](-[#6:14])=[#8:16])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:102]-[#15:103]
EVODEX.1-Em797 - Reaction Operator Em
[H]-[#8]-[#6:56](-[#6:55]=[#6:54])=[#8:57].[#8]-[#15](=[#8])(-[#8])-[#8:77]-[#15:78]>>[#6]-[#16]-[#6:56](-[#6:55]=[#6:54])=[#8:57].[H]-[#8:77]-[#15:78]
EVODEX.1-Nm62 - Reaction Operator Nm
[#8]-[#15](=[#8])(-[#8])-[#8:71]-[#15:72].[H]-[#8]-[#6:81](=[#8:80])-[#6:83]>>[#6]-[#16]-[#6:81](=[#8:80])-[#6:83].[H]-[#8:71]-[#15:72]
Source Full Reactions
EVODEX.1-R7263
[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:130])([H:131])[H:132])([C:3]([H:97])([H:98])[H:99])[C:4]([O:5][P:6](=[O:7])([O:8][H:100])[O:9][P:10](=[O:11])([O:12][H:101])[O:13][C:14]([C@@:15]1([H:102])[O:16][C@:17]([N:18]2:[C:19]([H:103]):[N:20]:[C:21]3:[C:22]([N:23]([H:104])[H:105]):[N:24]:[C:25]([H:106]):[N:26]:[C:27]:2:3)([H:107])[C@@:28]([O:29][H:108])([H:109])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:110])[O:35][H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([O:37][H:117])[H:129])=[O:39])[H:128])([H:126])[H:127])([H:124])[H:125])=[O:44])[H:123])([H:121])[H:122])([H:119])[H:120].[C:49]([O:50][C:51]1:[C:52]([H:133]):[C:53]([C:54](=[C:55]([C:56](=[O:57])[O:58][H:134])[H:135])[H:136]):[C:59]([H:137]):[C:60]([O:61][C:62]([H:138])([H:139])[H:140]):[C:63]:1[O:64][C:65]([H:141])([H:142])[H:143])([H:144])([H:145])[H:146].[N:66]([C:67]1:[N:68]:[C:69]([H:147]):[N:70]:[C:71]2:[C:72]:1:[N:73]:[C:74]([H:148]):[N:75]:2[C@:76]1([H:149])[O:77][C@@:78]([C:79]([O:80][P:81](=[O:82])([O:83][H:150])[O:84][P:85](=[O:86])([O:87][H:151])[O:88][P:89](=[O:90])([O:91][H:152])[O:92][H:153])([H:154])[H:155])([H:156])[C@:93]([O:94][H:157])([H:158])[C@:95]1([O:96][H:159])[H:160])([H:161])[H:162]>>[C:1]([C:2]([C:3]([H:97])([H:98])[H:99])([C:4]([O:5][P:6](=[O:7])([O:8][H:100])[O:9][P:10](=[O:11])([O:12][H:101])[O:13][C:14]([C@@:15]1([H:102])[O:16][C@:17]([N:18]2:[C:19]([H:103]):[N:20]:[C:21]3:[C:22]([N:23]([H:104])[H:105]):[N:24]:[C:25]([H:106]):[N:26]:[C:27]:2:3)([H:107])[C@@:28]([O:29][H:108])([H:109])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:110])[O:35][H:111])[H:112])([H:113])[H:114])([H:115])[H:116])[C@@:36]([O:37][H:117])([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:55](=[C:54]([C:53]1:[C:52]([H:133]):[C:51]([O:50][C:49]([H:144])([H:145])[H:146]):[C:63]([O:64][C:65]([H:141])([H:142])[H:143]):[C:60]([O:61][C:62]([H:138])([H:139])[H:140]):[C:59]:1[H:137])[H:136])[H:135])=[O:57])([H:119])[H:120])([H:121])[H:122])[H:123])([H:124])[H:125])([H:126])[H:127])[H:128])[H:129])([H:130])([H:131])[H:132].[O:58]([P:81]([O:80][C:79]([C@@:78]1([H:156])[O:77][C@:76]([N:75]2:[C:71]3:[N:70]:[C:69]([H:147]):[N:68]:[C:67]([N:66]([H:161])[H:162]):[C:72]:3:[N:73]:[C:74]:2[H:148])([H:149])[C@@:95]([O:96][H:159])([H:160])[C@@:93]1([O:94][H:157])[H:158])([H:154])[H:155])(=[O:82])[O:83][H:150])[H:134].[H][O:84][P:85](=[O:86])([O:87][H:151])[O:88][P:89](=[O:90])([O:91][H:152])[O:92][H:153]