SMIRKS
[C:49]([O:50][C:51]1:[C:52]([H:129]):[C:53]([H:130]):[C:54]([C:55](=[C:56]([C:57](=[O:58])[O:59][H:131])[H:132])[H:133]):[C:60]([H:134]):[C:61]:1[H:135])([H:136])([H:137])[H:138].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:77]([O:76][C:75]([C@@:74]1([H:148])[O:73][C@:72]([N:71]2:[C:67]3:[N:66]:[C:65]([H:139]):[N:64]:[C:63]([N:62]([H:153])[H:154]):[C:68]:3:[N:69]:[C:70]:2[H:140])([H:141])[C@@:91]([O:92][H:151])([H:152])[C@@:89]1([O:90][H:149])[H:150])([H:146])[H:147])(=[O:78])[O:79][H:142]>>[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:55]([C:54]2:[C:53]([H:130]):[C:52]([H:129]):[C:51]([O:50][C:49]([H:136])([H:137])[H:138]):[C:61]([H:135]):[C:60]:2[H:134])[H:133])[H:132])=[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:77]([O:76][C:75]([C@@:74]1([H:148])[O:73][C@:72]([N:71]2:[C:67]3:[N:66]:[C:65]([H:139]):[N:64]:[C:63]([N:62]([H:153])[H:154]):[C:68]:3:[N:69]:[C:70]:2[H:140])([H:141])[C@@:91]([O:92][H:151])([H:152])[C@@:89]1([O:90][H:149])[H:150])([H:146])[H:147])(=[O:78])[O:79][H:142])[H:131]
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-E743 - Reaction Operator E
[#6:54]=[#6:55]-[#6:56](=[#8:57])-[#8:58]-[H:132].([#8:73]-[#15:74](=[#8:75])(-[#8:76])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#8:87]-[#6@@:86](-[#6@@:71])(-[H:151])-[#6@:88](-[#6@:69])(-[#8:89])-[H:153])>>[#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]-[#6:56](-[#6:55]=[#6:54])=[#8:57])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].([#8:58](-[#15:74](-[#8:73])(=[#8:75])-[#8:76])-[H:132].[#8:89]-[#6@:88](-[#6@:69])(-[H:153])-[#6@@:86](-[#6@@:71])(-[#8:87])-[H:151])
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-Em147 - Reaction Operator Em
[#6:54]=[#6:55]-[#6:56](=[#8:57])-[#8:58].[#15]-[#8]-[#15:74](-[#8:73])(=[#8:75])-[#8:76]>>[#6]-[#16]-[#6:56](-[#6:55]=[#6:54])=[#8:57].[#8:58]-[#15:74](-[#8:73])(=[#8:75])-[#8:76]
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-R7262
[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:126])([H:127])[H:128])([C:3]([H:93])([H:94])[H:95])[C:4]([O:5][P:6](=[O:7])([O:8][H:96])[O:9][P:10](=[O:11])([O:12][H:97])[O:13][C:14]([C@@:15]1([H:98])[O:16][C@:17]([N:18]2:[C:19]([H:99]):[N:20]:[C:21]3:[C:22]([N:23]([H:100])[H:101]):[N:24]:[C:25]([H:102]):[N:26]:[C:27]:2:3)([H:103])[C@@:28]([O:29][H:104])([H:105])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:106])[O:35][H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([O:37][H:113])[H:125])=[O:39])[H:124])([H:122])[H:123])([H:120])[H:121])=[O:44])[H:119])([H:117])[H:118])([H:115])[H:116].[C:49]([O:50][C:51]1:[C:52]([H:129]):[C:53]([H:130]):[C:54]([C:55](=[C:56]([C:57](=[O:58])[O:59][H:131])[H:132])[H:133]):[C:60]([H:134]):[C:61]:1[H:135])([H:136])([H:137])[H:138].[N:62]([C:63]1:[N:64]:[C:65]([H:139]):[N:66]:[C:67]2:[C:68]:1:[N:69]:[C:70]([H:140]):[N:71]:2[C@:72]1([H:141])[O:73][C@@:74]([C:75]([O:76][P:77](=[O:78])([O:79][H:142])[O:80][P:81](=[O:82])([O:83][H:143])[O:84][P:85](=[O:86])([O:87][H:144])[O:88][H:145])([H:146])[H:147])([H:148])[C@:89]([O:90][H:149])([H:150])[C@:91]1([O:92][H:151])[H:152])([H:153])[H:154]>>[C:1]([C:2]([C:3]([H:93])([H:94])[H:95])([C:4]([O:5][P:6](=[O:7])([O:8][H:96])[O:9][P:10](=[O:11])([O:12][H:97])[O:13][C:14]([C@@:15]1([H:98])[O:16][C@:17]([N:18]2:[C:19]([H:99]):[N:20]:[C:21]3:[C:22]([N:23]([H:100])[H:101]):[N:24]:[C:25]([H:102]):[N:26]:[C:27]:2:3)([H:103])[C@@:28]([O:29][H:104])([H:105])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:106])[O:35][H:107])[H:108])([H:109])[H:110])([H:111])[H:112])[C@@:36]([O:37][H:113])([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:55]([C:54]1:[C:53]([H:130]):[C:52]([H:129]):[C:51]([O:50][C:49]([H:136])([H:137])[H:138]):[C:61]([H:135]):[C:60]:1[H:134])[H:133])[H:132])=[O:58])([H:115])[H:116])([H:117])[H:118])[H:119])([H:120])[H:121])([H:122])[H:123])[H:124])[H:125])([H:126])([H:127])[H:128].[O:59]([P:77]([O:76][C:75]([C@@:74]1([H:148])[O:73][C@:72]([N:71]2:[C:67]3:[N:66]:[C:65]([H:139]):[N:64]:[C:63]([N:62]([H:153])[H:154]):[C:68]:3:[N:69]:[C:70]:2[H:140])([H:141])[C@@:91]([O:92][H:151])([H:152])[C@@:89]1([O:90][H:149])[H:150])([H:146])[H:147])(=[O:78])[O:79][H:142])[H:131].[H][O:80][P:81](=[O:82])([O:83][H:143])[O:84][P:85](=[O:86])([O:87][H:144])[O:88][H:145]