SMIRKS
[C:49]([C:50]([C:51]([H:123])([H:124])[H:125])([C:52]([C:53](=[O:54])[O:55][H:126])([H:127])[H:128])[H:129])([H:130])([H:131])[H:132].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:71]([O:70][C:69]([C@@:68]1([H:142])[O:67][C@:66]([N:65]2:[C:61]3:[N:60]:[C:59]([H:133]):[N:58]:[C:57]([N:56]([H:147])[H:148]):[C:62]:3:[N:63]:[C:64]:2[H:134])([H:135])[C@@:85]([O:86][H:145])([H:146])[C@@:83]1([O:84][H:143])[H:144])([H:140])[H:141])(=[O:72])[O:73][H:136]>>[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:53]([C:52]([C:50]([C:49]([H:130])([H:131])[H:132])([C:51]([H:123])([H:124])[H:125])[H:129])([H:127])[H:128])=[O:54])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[O:55]([P:71]([O:70][C:69]([C@@:68]1([H:142])[O:67][C@:66]([N:65]2:[C:61]3:[N:60]:[C:59]([H:133]):[N:58]:[C:57]([N:56]([H:147])[H:148]):[C:62]:3:[N:63]:[C:64]:2[H:134])([H:135])[C@@:85]([O:86][H:145])([H:146])[C@@:83]1([O:84][H:143])[H:144])([H:140])[H:141])(=[O:72])[O:73][H:136])[H:126]
Derived Operators
EVODEX.1-F118 - Elemental Balance
| P | 1 |
| O | 9 |
| C | 21 |
| S | 1 |
| N | 7 |
| H | 32 |
EVODEX.1-M43 - Mass Difference
589.1722599999999
EVODEX.1-E742 - Reaction Operator E
[#6:78](-[#6@:50])(=[#8:79])-[#8:80]-[H:189].([#8:95]-[#15:96](=[#8:97])(-[#8:98])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:109]-[#6@@:108](-[#6@@:93])(-[H:205])-[#6@:110](-[#6@:91])(-[#8:111])-[H:207])>>[#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]-[#6:78](-[#6@:50])=[#8:79])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].([#8:80](-[#15:96](-[#8:95])(=[#8:97])-[#8:98])-[H:189].[#8:111]-[#6@:110](-[#6@:91])(-[H:207])-[#6@@:108](-[#6@@:93])(-[#8:109])-[H:205])
EVODEX.1-C95 - Reaction Operator C
[#6:56]-[#8:58].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:74]>>[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]-[#6:56])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#8:58]-[#15:74]
EVODEX.1-N29 - Reaction Operator N
[#6:55]-[#6:56](=[#8:57])-[#8:58]-[H:132].[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76]>>[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]-[#6:56](-[#6:55])=[#8:57])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#8:58](-[#15:74](-[#8:73])(=[#8:75])-[#8:76])-[H:132]
EVODEX.1-Em46 - Reaction Operator Em
[#15]-[#8]-[#15:68](-[#8:67])(=[#8:69])-[#8:70].[#6:84]-[#6:86](=[#8:87])-[#8:88]>>[#6]-[#16]-[#6:86](-[#6:84])=[#8:87].[#8:67]-[#15:68](=[#8:69])(-[#8:70])-[#8:88]
EVODEX.1-Nm38 - Reaction Operator Nm
[#15]-[#8]-[#15:68](-[#8:67])(=[#8:69])-[#8:70].[#6:84]-[#6:86](=[#8:87])-[#8:88]>>[#6]-[#16]-[#6:86](-[#6:84])=[#8:87].[#8:67]-[#15:68](=[#8:69])(-[#8:70])-[#8:88]
Source Full Reactions
EVODEX.1-R7455
[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:120])([H:121])[H:122])([C:3]([H:87])([H:88])[H:89])[C:4]([O:5][P:6](=[O:7])([O:8][H:90])[O:9][P:10](=[O:11])([O:12][H:91])[O:13][C:14]([C@@:15]1([H:92])[O:16][C@:17]([N:18]2:[C:19]([H:93]):[N:20]:[C:21]3:[C:22]([N:23]([H:94])[H:95]):[N:24]:[C:25]([H:96]):[N:26]:[C:27]:2:3)([H:97])[C@@:28]([O:29][H:98])([H:99])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:100])[O:35][H:101])[H:102])([H:103])[H:104])([H:105])[H:106])([O:37][H:107])[H:119])=[O:39])[H:118])([H:116])[H:117])([H:114])[H:115])=[O:44])[H:113])([H:111])[H:112])([H:109])[H:110].[C:49]([C:50]([C:51]([H:123])([H:124])[H:125])([C:52]([C:53](=[O:54])[O:55][H:126])([H:127])[H:128])[H:129])([H:130])([H:131])[H:132].[N:56]([C:57]1:[N:58]:[C:59]([H:133]):[N:60]:[C:61]2:[C:62]:1:[N:63]:[C:64]([H:134]):[N:65]:2[C@:66]1([H:135])[O:67][C@@:68]([C:69]([O:70][P:71](=[O:72])([O:73][H:136])[O:74][P:75](=[O:76])([O:77][H:137])[O:78][P:79](=[O:80])([O:81][H:138])[O:82][H:139])([H:140])[H:141])([H:142])[C@:83]([O:84][H:143])([H:144])[C@:85]1([O:86][H:145])[H:146])([H:147])[H:148]>>[C:1]([C:2]([C:3]([H:87])([H:88])[H:89])([C:4]([O:5][P:6](=[O:7])([O:8][H:90])[O:9][P:10](=[O:11])([O:12][H:91])[O:13][C:14]([C@@:15]1([H:92])[O:16][C@:17]([N:18]2:[C:19]([H:93]):[N:20]:[C:21]3:[C:22]([N:23]([H:94])[H:95]):[N:24]:[C:25]([H:96]):[N:26]:[C:27]:2:3)([H:97])[C@@:28]([O:29][H:98])([H:99])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:100])[O:35][H:101])[H:102])([H:103])[H:104])([H:105])[H:106])[C@@:36]([O:37][H:107])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:53]([C:52]([C:50]([C:49]([H:130])([H:131])[H:132])([C:51]([H:123])([H:124])[H:125])[H:129])([H:127])[H:128])=[O:54])([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].[O:55]([P:71]([O:70][C:69]([C@@:68]1([H:142])[O:67][C@:66]([N:65]2:[C:61]3:[N:60]:[C:59]([H:133]):[N:58]:[C:57]([N:56]([H:147])[H:148]):[C:62]:3:[N:63]:[C:64]:2[H:134])([H:135])[C@@:85]([O:86][H:145])([H:146])[C@@:83]1([O:84][H:143])[H:144])([H:140])[H:141])(=[O:72])[O:73][H:136])[H:126].[H][O:74][P:75](=[O:76])([O:77][H:137])[O:78][P:79](=[O:80])([O:81][H:138])[O:82][H:139]