SMIRKS
[C:49]([N+:50]([C:51]([H:127])([H:128])[H:129])([C:52]([H:130])([H:131])[H:132])[C:53]([C@:54]([O:55][H:133])([C:56]([C:57](=[O:58])[O:59][H:134])([H:135])[H:136])[H:137])([H:138])[H:139])([H:140])([H:141])[H:142].[N:60]([C:61]1:[N:62]:[C:63]([H:143]):[N:64]:[C:65]2:[C:66]:1:[N:67]:[C:68]([H:144]):[N:69]:2[C@:70]1([H:145])[O:71][C@@:72]([C:73]([O:74][P:75](=[O:76])([O:77][H:146])[O:78][P:79](=[O:80])([O:81][H:147])[O:82][P:83](=[O:84])([O:85][H:148])[O:86][H:149])([H:150])[H:151])([H:152])[C@:87]([O:88][H:153])([H:154])[C@:89]1([O:90][H:155])[H:156])([H:157])[H:158]>>[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:57]([C:56]([C@:54]([C:53]([N+:50]([C:49]([H:140])([H:141])[H:142])([C:51]([H:127])([H:128])[H:129])[C:52]([H:130])([H:131])[H:132])([H:138])[H:139])([O:55][H:133])[H:137])([H:135])[H:136])=[O:58])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[O:59]([P:75]([O:74][C:73]([C@@:72]1([H:152])[O:71][C@:70]([N:69]2:[C:65]3:[N:64]:[C:63]([H:143]):[N:62]:[C:61]([N:60]([H:157])[H:158]):[C:66]:3:[N:67]:[C:68]:2[H:144])([H:145])[C@@:89]([O:90][H:155])([H:156])[C@@:87]1([O:88][H:153])[H:154])([H:150])[H:151])(=[O:76])[O:77][H:146])[H:134].[H][O:78][P:79](=[O:80])([O:81][H:147])[O:82][P:83](=[O:84])([O:85][H:148])[O:86][H:149]
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-E736 - Reaction Operator E
[#6:78](-[#6@:50])(=[#8:79])-[#8:80]-[H:189].([#8:95]-[#15:96](=[#8:97])(-[#8:98])-[#8:99]-[#15:100].[#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]).[#8:99](-[#15:100])-[H]
EVODEX.1-C148 - Reaction Operator C
[#6:57]-[#8:59].([#15:75]-[#8:78].[#6@:87]-[#6@:89])>>[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]-[#6:57])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.([#8:59]-[#15:75].[#6@@:89]-[#6@@:87]).[H]-[#8:78]
EVODEX.1-N64 - Reaction Operator N
[#6:56]-[#6:57](=[#8:58])-[#8:59]-[H:134].([#8:74]-[#15:75](=[#8:76])(-[#8:77])-[#8:78]-[#15:79].[#8:88]-[#6@@:87](-[#6@@:72])(-[H:154])-[#6@:89](-[#6@:70])(-[#8:90])-[H:156])>>[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]-[#6:57](-[#6:56])=[#8:58])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.([#8:59](-[#15:75](-[#8:74])(=[#8:76])-[#8:77])-[H:134].[#8:90]-[#6@:89](-[#6@:70])(-[H:156])-[#6@@:87](-[#6@@:72])(-[#8:88])-[H:154]).[H]-[#8:78]-[#15:79]
EVODEX.1-Em142 - Reaction Operator Em
[#6:56]-[#6:57](=[#8:58])-[#8:59].[#8:74]-[#15:75](=[#8:76])(-[#8:77])-[#8:78]-[#15:79]>>[#6]-[#16]-[#6:57](-[#6:56])=[#8:58].[#8:59]-[#15:75](-[#8:74])(=[#8:76])-[#8:77].[H]-[#8:78]-[#15:79]
EVODEX.1-Cm85 - Reaction Operator Cm
[#6:57]-[#8:59].[#15:75]-[#8:78]>>[#16]-[#6:57].[#8:59]-[#15:75].[H]-[#8:78]
EVODEX.1-Nm63 - Reaction Operator Nm
[#6:56]-[#6:57](=[#8:58])-[#8:59].[#8:74]-[#15:75](=[#8:76])(-[#8:77])-[#8:78]-[#15:79]>>[#6]-[#16]-[#6:57](-[#6:56])=[#8:58].[#8:59]-[#15:75](-[#8:74])(=[#8:76])-[#8:77].[H]-[#8:78]-[#15:79]
Source Full Reactions
EVODEX.1-R7456
[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:124])([H:125])[H:126])([C:3]([H:91])([H:92])[H:93])[C:4]([O:5][P:6](=[O:7])([O:8][H:94])[O:9][P:10](=[O:11])([O:12][H:95])[O:13][C:14]([C@@:15]1([H:96])[O:16][C@:17]([N:18]2:[C:19]([H:97]):[N:20]:[C:21]3:[C:22]([N:23]([H:98])[H:99]):[N:24]:[C:25]([H:100]):[N:26]:[C:27]:2:3)([H:101])[C@@:28]([O:29][H:102])([H:103])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:104])[O:35][H:105])[H:106])([H:107])[H:108])([H:109])[H:110])([O:37][H:111])[H:123])=[O:39])[H:122])([H:120])[H:121])([H:118])[H:119])=[O:44])[H:117])([H:115])[H:116])([H:113])[H:114].[C:49]([N+:50]([C:51]([H:127])([H:128])[H:129])([C:52]([H:130])([H:131])[H:132])[C:53]([C@:54]([O:55][H:133])([C:56]([C:57](=[O:58])[O:59][H:134])([H:135])[H:136])[H:137])([H:138])[H:139])([H:140])([H:141])[H:142].[N:60]([C:61]1:[N:62]:[C:63]([H:143]):[N:64]:[C:65]2:[C:66]:1:[N:67]:[C:68]([H:144]):[N:69]:2[C@:70]1([H:145])[O:71][C@@:72]([C:73]([O:74][P:75](=[O:76])([O:77][H:146])[O:78][P:79](=[O:80])([O:81][H:147])[O:82][P:83](=[O:84])([O:85][H:148])[O:86][H:149])([H:150])[H:151])([H:152])[C@:87]([O:88][H:153])([H:154])[C@:89]1([O:90][H:155])[H:156])([H:157])[H:158]>>[C:1]([C:2]([C:3]([H:91])([H:92])[H:93])([C:4]([O:5][P:6](=[O:7])([O:8][H:94])[O:9][P:10](=[O:11])([O:12][H:95])[O:13][C:14]([C@@:15]1([H:96])[O:16][C@:17]([N:18]2:[C:19]([H:97]):[N:20]:[C:21]3:[C:22]([N:23]([H:98])[H:99]):[N:24]:[C:25]([H:100]):[N:26]:[C:27]:2:3)([H:101])[C@@:28]([O:29][H:102])([H:103])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:104])[O:35][H:105])[H:106])([H:107])[H:108])([H:109])[H:110])[C@@:36]([O:37][H:111])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:57]([C:56]([C@:54]([C:53]([N+:50]([C:49]([H:140])([H:141])[H:142])([C:51]([H:127])([H:128])[H:129])[C:52]([H:130])([H:131])[H:132])([H:138])[H:139])([O:55][H:133])[H:137])([H:135])[H:136])=[O:58])([H:113])[H:114])([H:115])[H:116])[H:117])([H:118])[H:119])([H:120])[H:121])[H:122])[H:123])([H:124])([H:125])[H:126].[O:59]([P:75]([O:74][C:73]([C@@:72]1([H:152])[O:71][C@:70]([N:69]2:[C:65]3:[N:64]:[C:63]([H:143]):[N:62]:[C:61]([N:60]([H:157])[H:158]):[C:66]:3:[N:67]:[C:68]:2[H:144])([H:145])[C@@:89]([O:90][H:155])([H:156])[C@@:87]1([O:88][H:153])[H:154])([H:150])[H:151])(=[O:76])[O:77][H:146])[H:134].[H][O:78][P:79](=[O:80])([O:81][H:147])[O:82][P:83](=[O:84])([O:85][H:148])[O:86][H:149]