SMIRKS
[N:49]([C:50]1:[C:51]([H:126]):[C:52]([H:127]):[C:53]([C:54](=[O:55])[O:56][H:128]):[C:57]([H:129]):[C:58]:1[H:130])([H:131])[H:132].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:74]([O:73][C:72]([C@@:71]1([H:142])[O:70][C@:69]([N:68]2:[C:64]3:[N:63]:[C:62]([H:133]):[N:61]:[C:60]([N:59]([H:147])[H:148]):[C:65]:3:[N:66]:[C:67]:2[H:134])([H:135])[C@@:88]([O:89][H:145])([H:146])[C@@:86]1([O:87][H:143])[H:144])([H:140])[H:141])(=[O:75])[O:76][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:54]([C:53]2:[C:52]([H:127]):[C:51]([H:126]):[C:50]([N:49]([H:131])[H:132]):[C:58]([H:130]):[C:57]:2[H:129])=[O:55])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[O:56]([P:74]([O:73][C:72]([C@@:71]1([H:142])[O:70][C@:69]([N:68]2:[C:64]3:[N:63]:[C:62]([H:133]):[N:61]:[C:60]([N:59]([H:147])[H:148]):[C:65]:3:[N:66]:[C:67]:2[H:134])([H:135])[C@@:88]([O:89][H:145])([H:146])[C@@:86]1([O:87][H:143])[H:144])([H:140])[H:141])(=[O:75])[O:76][H:136])[H:128]
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-R7332
[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:123])([H:124])[H:125])([C:3]([H:90])([H:91])[H:92])[C:4]([O:5][P:6](=[O:7])([O:8][H:93])[O:9][P:10](=[O:11])([O:12][H:94])[O:13][C:14]([C@@:15]1([H:95])[O:16][C@:17]([N:18]2:[C:19]([H:96]):[N:20]:[C:21]3:[C:22]([N:23]([H:97])[H:98]):[N:24]:[C:25]([H:99]):[N:26]:[C:27]:2:3)([H:100])[C@@:28]([O:29][H:101])([H:102])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:103])[O:35][H:104])[H:105])([H:106])[H:107])([H:108])[H:109])([O:37][H:110])[H:122])=[O:39])[H:121])([H:119])[H:120])([H:117])[H:118])=[O:44])[H:116])([H:114])[H:115])([H:112])[H:113].[N:49]([C:50]1:[C:51]([H:126]):[C:52]([H:127]):[C:53]([C:54](=[O:55])[O:56][H:128]):[C:57]([H:129]):[C:58]:1[H:130])([H:131])[H:132].[N:59]([C:60]1:[N:61]:[C:62]([H:133]):[N:63]:[C:64]2:[C:65]:1:[N:66]:[C:67]([H:134]):[N:68]:2[C@:69]1([H:135])[O:70][C@@:71]([C:72]([O:73][P:74](=[O:75])([O:76][H:136])[O:77][P:78](=[O:79])([O:80][H:137])[O:81][P:82](=[O:83])([O:84][H:138])[O:85][H:139])([H:140])[H:141])([H:142])[C@:86]([O:87][H:143])([H:144])[C@:88]1([O:89][H:145])[H:146])([H:147])[H:148]>>[C:1]([C:2]([C:3]([H:90])([H:91])[H:92])([C:4]([O:5][P:6](=[O:7])([O:8][H:93])[O:9][P:10](=[O:11])([O:12][H:94])[O:13][C:14]([C@@:15]1([H:95])[O:16][C@:17]([N:18]2:[C:19]([H:96]):[N:20]:[C:21]3:[C:22]([N:23]([H:97])[H:98]):[N:24]:[C:25]([H:99]):[N:26]:[C:27]:2:3)([H:100])[C@@:28]([O:29][H:101])([H:102])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:103])[O:35][H:104])[H:105])([H:106])[H:107])([H:108])[H:109])[C@@:36]([O:37][H:110])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:54]([C:53]1:[C:52]([H:127]):[C:51]([H:126]):[C:50]([N:49]([H:131])[H:132]):[C:58]([H:130]):[C:57]:1[H:129])=[O:55])([H:112])[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].[O:56]([P:74]([O:73][C:72]([C@@:71]1([H:142])[O:70][C@:69]([N:68]2:[C:64]3:[N:63]:[C:62]([H:133]):[N:61]:[C:60]([N:59]([H:147])[H:148]):[C:65]:3:[N:66]:[C:67]:2[H:134])([H:135])[C@@:88]([O:89][H:145])([H:146])[C@@:86]1([O:87][H:143])[H:144])([H:140])[H:141])(=[O:75])[O:76][H:136])[H:128].[H][O:77][P:78](=[O:79])([O:80][H:137])[O:81][P:82](=[O:83])([O:84][H:138])[O:85][H:139]