SMIRKS
[C:1](=[C:2]([C:3]([C:4](=[O:5])[O:6][H:90])([H:91])[H:92])[C:7](=[O:8])[O:9][H:93])([H:94])[H:95].[N:58]([C:59]1:[N:60]:[C:61]2:[C:62](:[N:63]:[C:64]([H:132]):[N:65]:2[C@:66]2([H:133])[O:67][C@@:68]([C:69]([O:70][P:71](=[O:72])([O:73][H:134])[O:74][P:75](=[O:76])([O:77][H:135])[O:78][P:79](=[O:80])([O:81][H:136])[O:82][H:137])([H:138])[H:139])([H:140])[C@:83]([O:84][H:141])([H:142])[C@:85]2([O:86][H:143])[H:144]):[C:87](=[O:88]):[N:89]:1[H:145])([H:146])[H:147]>>[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:7]([C:2](=[C:1]([H:94])[H:95])[C:3]([C:4](=[O:5])[O:6][H:90])([H:91])[H:92])=[O:8])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:78][P:79](=[O:80])([O:81][H:136])[O:82][H:137].[O:9]([P:75]([O:74][P:71]([O:70][C:69]([C@@:68]1([H:140])[O:67][C@:66]([N:65]2:[C:61]3:[N:60]:[C:59]([N:58]([H:146])[H:147]):[N:89]([H:145]):[C:87](=[O:88]):[C:62]:3:[N:63]:[C:64]:2[H:132])([H:133])[C@@:85]([O:86][H:143])([H:144])[C@@:83]1([O:84][H:141])[H:142])([H:138])[H:139])(=[O:72])[O:73][H:134])(=[O:76])[O:77][H:135])[H:93]
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-E737 - Reaction Operator E
[#6:1]=[#6:2]-[#6:7](=[#8:8])-[#8:9]-[H:92].([#8:76]-[#15:77](=[#8:78])(-[#8:79])-[#8:80]-[#15:81].[#8:86]-[#6@@:85](-[#6@@:70])(-[H:142])-[#6@:87](-[#6@:68])(-[#8:88])-[H:144])>>[#6:1]=[#6:2]-[#6:7](=[#8:8])-[#16]-[#6](-[#6](-[#7](-[#6](-[#6](-[#6](-[#7](-[#6](-[#6@@](-[#6](-[#6](-[H])(-[H])-[H])(-[#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])(-[#8]-[H])-[H])=[#8])-[H])(-[H])-[H])(-[H])-[H])=[#8])-[H])(-[H])-[H])(-[H])-[H].[#8:80](-[#15:81])-[H].([#8:9](-[#15:77](-[#8:76])(=[#8:78])-[#8:79])-[H:92].[#8:88]-[#6@:87](-[#6@:68])(-[H:144])-[#6@@:85](-[#6@@:70])(-[#8:86])-[H:142])
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-Em146 - Reaction Operator Em
[#6:1]=[#6:2]-[#6:7](=[#8:8])-[#8:9].[#8:74]-[#15:75](=[#8:76])(-[#8:77])-[#8:78]-[#15:79]>>[#6]-[#16]-[#6:7](-[#6:2]=[#6:1])=[#8:8].[H]-[#8:78]-[#15:79].[#8:9]-[#15:75](-[#8:74])(=[#8:76])-[#8:77]
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-R7439
[C:1](=[C:2]([C:3]([C:4](=[O:5])[O:6][H:90])([H:91])[H:92])[C:7](=[O:8])[O:9][H:93])([H:94])[H:95].[H][S:57][C:56]([C:55]([N:54]([C:52]([C:51]([C:50]([N:49]([C:47]([C@@:45]([C:11]([C:10]([H:129])([H:130])[H:131])([C:12]([H:96])([H:97])[H:98])[C:13]([O:14][P:15](=[O:16])([O:17][H:99])[O:18][P:19](=[O:20])([O:21][H:100])[O:22][C:23]([C@@:24]1([H:101])[O:25][C@:26]([N:27]2:[C:28]([H:102]):[N:29]:[C:30]3:[C:31]([N:32]([H:103])[H:104]):[N:33]:[C:34]([H:105]):[N:35]:[C:36]:2:3)([H:106])[C@@:37]([O:38][H:107])([H:108])[C@@:39]1([O:40][P:41](=[O:42])([O:43][H:109])[O:44][H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([O:46][H:116])[H:128])=[O:48])[H:127])([H:125])[H:126])([H:123])[H:124])=[O:53])[H:122])([H:120])[H:121])([H:118])[H:119].[N:58]([C:59]1:[N:60]:[C:61]2:[C:62](:[N:63]:[C:64]([H:132]):[N:65]:2[C@:66]2([H:133])[O:67][C@@:68]([C:69]([O:70][P:71](=[O:72])([O:73][H:134])[O:74][P:75](=[O:76])([O:77][H:135])[O:78][P:79](=[O:80])([O:81][H:136])[O:82][H:137])([H:138])[H:139])([H:140])[C@:83]([O:84][H:141])([H:142])[C@:85]2([O:86][H:143])[H:144]):[C:87](=[O:88]):[N:89]:1[H:145])([H:146])[H:147]>>[C:1](=[C:2]([C:3]([C:4](=[O:5])[O:6][H:90])([H:91])[H:92])[C:7](=[O:8])[S:57][C:56]([C:55]([N:54]([C:52]([C:51]([C:50]([N:49]([C:47]([C@@:45]([C:11]([C:10]([H:129])([H:130])[H:131])([C:12]([H:96])([H:97])[H:98])[C:13]([O:14][P:15](=[O:16])([O:17][H:99])[O:18][P:19](=[O:20])([O:21][H:100])[O:22][C:23]([C@@:24]1([H:101])[O:25][C@:26]([N:27]2:[C:28]([H:102]):[N:29]:[C:30]3:[C:31]([N:32]([H:103])[H:104]):[N:33]:[C:34]([H:105]):[N:35]:[C:36]:2:3)([H:106])[C@@:37]([O:38][H:107])([H:108])[C@@:39]1([O:40][P:41](=[O:42])([O:43][H:109])[O:44][H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([O:46][H:116])[H:128])=[O:48])[H:127])([H:125])[H:126])([H:123])[H:124])=[O:53])[H:122])([H:120])[H:121])([H:118])[H:119])([H:94])[H:95].[H][O:78][P:79](=[O:80])([O:81][H:136])[O:82][H:137].[O:9]([P:75]([O:74][P:71]([O:70][C:69]([C@@:68]1([H:140])[O:67][C@:66]([N:65]2:[C:61]3:[N:60]:[C:59]([N:58]([H:146])[H:147]):[N:89]([H:145]):[C:87](=[O:88]):[C:62]:3:[N:63]:[C:64]:2[H:132])([H:133])[C@@:85]([O:86][H:143])([H:144])[C@@:83]1([O:84][H:141])[H:142])([H:138])[H:139])(=[O:72])[O:73][H:134])(=[O:76])[O:77][H:135])[H:93]