SMIRKS
[C:1]([C:2](=[O:3])[O:4][H:84])([H:85])([H:86])[H:87].[N:53]([C:54]1:[N:55]:[C:56]([H:124]):[N:57]:[C:58]2:[C:59]:1:[N:60]:[C:61]([H:125]):[N:62]:2[C@:63]1([H:126])[O:64][C@@:65]([C:66]([O:67][P:68](=[O:69])([O:70][H:127])[O:71][P:72](=[O:73])([O:74][H:128])[O:75][P:76](=[O:77])([O:78][H:129])[O:79][H:130])([H:131])[H:132])([H:133])[C@:80]([O:81][H:134])([H:135])[C@:82]1([O:83][H:136])[H:137])([H:138])[H:139]>>[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:2]([C:1]([H:85])([H:86])[H:87])=[O:3])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:75][P:72]([O:71][P:68]([O:67][C:66]([C@@:65]1([H:133])[O:64][C@:63]([N:62]2:[C:58]3:[N:57]:[C:56]([H:124]):[N:55]:[C:54]([N:53]([H:138])[H:139]):[C:59]:3:[N:60]:[C:61]:2[H:125])([H:126])[C@@:82]([O:83][H:136])([H:137])[C@@:80]1([O:81][H:134])[H:135])([H:131])[H:132])(=[O:69])[O:70][H:127])(=[O:73])[O:74][H:128].[O:4]([P:76](=[O:77])([O:78][H:129])[O:79][H:130])[H:84]
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-E738 - Reaction Operator E
[#8:67]-[#15:68](=[#8:69])(-[#8:70])-[#8:71]-[#15:72].[#8:80]=[#6:81](-[#8:82]-[H:141])-[#6:83]>>[#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]-[#6:81](=[#8:80])-[#6:83])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:67]-[#15:68](=[#8:69])(-[#8:70])-[#8:82]-[H:141].[#8:71](-[#15:72])-[H]
EVODEX.1-C1456 - Reaction Operator C
[#6:2]-[#8:4].([#8:75]-[#15:76].[#6@:80]-[#6@:82])>>[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]-[#8:75].[#6@@:82]-[#6@@:80]).[#8:4]-[#15:76]
EVODEX.1-N1866 - Reaction Operator N
[#6:1]-[#6:2](=[#8:3])-[#8:4]-[H:84].([#15:72]-[#8:75]-[#15:76](=[#8:77])(-[#8:78])-[#8:79].[#8:81]-[#6@@:80](-[#6@@:65])(-[H:135])-[#6@:82](-[#6@:63])(-[#8:83])-[H:137])>>[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](-[#6:1])=[#8:3])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.([H]-[#8:75]-[#15:72].[#8:83]-[#6@:82](-[#6@:63])(-[H:137])-[#6@@:80](-[#6@@:65])(-[#8:81])-[H:135]).[#8:4](-[#15:76](=[#8:77])(-[#8:78])-[#8:79])-[H:84]
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-R7223
[C:1]([C:2](=[O:3])[O:4][H:84])([H:85])([H:86])[H:87].[H][S:52][C:51]([C:50]([N:49]([C:47]([C:46]([C:45]([N:44]([C:42]([C@@:40]([C:6]([C:5]([H:121])([H:122])[H:123])([C:7]([H:88])([H:89])[H:90])[C:8]([O:9][P:10](=[O:11])([O:12][H:91])[O:13][P:14](=[O:15])([O:16][H:92])[O:17][C:18]([C@@:19]1([H:93])[O:20][C@:21]([N:22]2:[C:23]([H:94]):[N:24]:[C:25]3:[C:26]([N:27]([H:95])[H:96]):[N:28]:[C:29]([H:97]):[N:30]:[C:31]:2:3)([H:98])[C@@:32]([O:33][H:99])([H:100])[C@@:34]1([O:35][P:36](=[O:37])([O:38][H:101])[O:39][H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([O:41][H:108])[H:120])=[O:43])[H:119])([H:117])[H:118])([H:115])[H:116])=[O:48])[H:114])([H:112])[H:113])([H:110])[H:111].[N:53]([C:54]1:[N:55]:[C:56]([H:124]):[N:57]:[C:58]2:[C:59]:1:[N:60]:[C:61]([H:125]):[N:62]:2[C@:63]1([H:126])[O:64][C@@:65]([C:66]([O:67][P:68](=[O:69])([O:70][H:127])[O:71][P:72](=[O:73])([O:74][H:128])[O:75][P:76](=[O:77])([O:78][H:129])[O:79][H:130])([H:131])[H:132])([H:133])[C@:80]([O:81][H:134])([H:135])[C@:82]1([O:83][H:136])[H:137])([H:138])[H:139]>>[C:1]([C:2](=[O:3])[S:52][C:51]([C:50]([N:49]([C:47]([C:46]([C:45]([N:44]([C:42]([C@@:40]([C:6]([C:5]([H:121])([H:122])[H:123])([C:7]([H:88])([H:89])[H:90])[C:8]([O:9][P:10](=[O:11])([O:12][H:91])[O:13][P:14](=[O:15])([O:16][H:92])[O:17][C:18]([C@@:19]1([H:93])[O:20][C@:21]([N:22]2:[C:23]([H:94]):[N:24]:[C:25]3:[C:26]([N:27]([H:95])[H:96]):[N:28]:[C:29]([H:97]):[N:30]:[C:31]:2:3)([H:98])[C@@:32]([O:33][H:99])([H:100])[C@@:34]1([O:35][P:36](=[O:37])([O:38][H:101])[O:39][H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([O:41][H:108])[H:120])=[O:43])[H:119])([H:117])[H:118])([H:115])[H:116])=[O:48])[H:114])([H:112])[H:113])([H:110])[H:111])([H:85])([H:86])[H:87].[H][O:75][P:72]([O:71][P:68]([O:67][C:66]([C@@:65]1([H:133])[O:64][C@:63]([N:62]2:[C:58]3:[N:57]:[C:56]([H:124]):[N:55]:[C:54]([N:53]([H:138])[H:139]):[C:59]:3:[N:60]:[C:61]:2[H:125])([H:126])[C@@:82]([O:83][H:136])([H:137])[C@@:80]1([O:81][H:134])[H:135])([H:131])[H:132])(=[O:69])[O:70][H:127])(=[O:73])[O:74][H:128].[O:4]([P:76](=[O:77])([O:78][H:129])[O:79][H:130])[H:84]