SMIRKS
[C:49]([O:50][C:51]1:[C:52]([H:131]):[C:53]([H:132]):[C:54]([C:55](=[C:56]([C:57](=[O:58])[O:59][H:133])[H:134])[H:135]):[C:60]([H:136]):[C:61]:1[O:62][C:63]([H:137])([H:138])[H:139])([H:140])([H:141])[H:142].[H]OP(=O)(O[H])OP(=O)(O[H])O[P:79]([O:78][C:77]([C@@:76]1([H:152])[O:75][C@:74]([N:73]2:[C:69]3:[N:68]:[C:67]([H:143]):[N:66]:[C:65]([N:64]([H:157])[H:158]):[C:70]:3:[N:71]:[C:72]:2[H:144])([H:145])[C@@:93]([O:94][H:155])([H:156])[C@@:91]1([O:92][H:153])[H:154])([H:150])[H:151])(=[O:80])[O:81][H:146]>>[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:132]):[C:52]([H:131]):[C:51]([O:50][C:49]([H:140])([H:141])[H:142]):[C:61]([O:62][C:63]([H:137])([H:138])[H:139]):[C:60]:2[H:136])[H:135])[H:134])=[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:79]([O:78][C:77]([C@@:76]1([H:152])[O:75][C@:74]([N:73]2:[C:69]3:[N:68]:[C:67]([H:143]):[N:66]:[C:65]([N:64]([H:157])[H:158]):[C:70]:3:[N:71]:[C:72]:2[H:144])([H:145])[C@@:93]([O:94][H:155])([H:156])[C@@:91]1([O:92][H:153])[H:154])([H:150])[H:151])(=[O:80])[O:81][H:146])[H:133]
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-R7259
[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:128])([H:129])[H:130])([C:3]([H:95])([H:96])[H:97])[C:4]([O:5][P:6](=[O:7])([O:8][H:98])[O:9][P:10](=[O:11])([O:12][H:99])[O:13][C:14]([C@@:15]1([H:100])[O:16][C@:17]([N:18]2:[C:19]([H:101]):[N:20]:[C:21]3:[C:22]([N:23]([H:102])[H:103]):[N:24]:[C:25]([H:104]):[N:26]:[C:27]:2:3)([H:105])[C@@:28]([O:29][H:106])([H:107])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:108])[O:35][H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([O:37][H:115])[H:127])=[O:39])[H:126])([H:124])[H:125])([H:122])[H:123])=[O:44])[H:121])([H:119])[H:120])([H:117])[H:118].[C:49]([O:50][C:51]1:[C:52]([H:131]):[C:53]([H:132]):[C:54]([C:55](=[C:56]([C:57](=[O:58])[O:59][H:133])[H:134])[H:135]):[C:60]([H:136]):[C:61]:1[O:62][C:63]([H:137])([H:138])[H:139])([H:140])([H:141])[H:142].[N:64]([C:65]1:[N:66]:[C:67]([H:143]):[N:68]:[C:69]2:[C:70]:1:[N:71]:[C:72]([H:144]):[N:73]:2[C@:74]1([H:145])[O:75][C@@:76]([C:77]([O:78][P:79](=[O:80])([O:81][H:146])[O:82][P:83](=[O:84])([O:85][H:147])[O:86][P:87](=[O:88])([O:89][H:148])[O:90][H:149])([H:150])[H:151])([H:152])[C@:91]([O:92][H:153])([H:154])[C@:93]1([O:94][H:155])[H:156])([H:157])[H:158]>>[C:1]([C:2]([C:3]([H:95])([H:96])[H:97])([C:4]([O:5][P:6](=[O:7])([O:8][H:98])[O:9][P:10](=[O:11])([O:12][H:99])[O:13][C:14]([C@@:15]1([H:100])[O:16][C@:17]([N:18]2:[C:19]([H:101]):[N:20]:[C:21]3:[C:22]([N:23]([H:102])[H:103]):[N:24]:[C:25]([H:104]):[N:26]:[C:27]:2:3)([H:105])[C@@:28]([O:29][H:106])([H:107])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:108])[O:35][H:109])[H:110])([H:111])[H:112])([H:113])[H:114])[C@@:36]([O:37][H:115])([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:132]):[C:52]([H:131]):[C:51]([O:50][C:49]([H:140])([H:141])[H:142]):[C:61]([O:62][C:63]([H:137])([H:138])[H:139]):[C:60]:1[H:136])[H:135])[H:134])=[O:58])([H:117])[H:118])([H:119])[H:120])[H:121])([H:122])[H:123])([H:124])[H:125])[H:126])[H:127])([H:128])([H:129])[H:130].[O:59]([P:79]([O:78][C:77]([C@@:76]1([H:152])[O:75][C@:74]([N:73]2:[C:69]3:[N:68]:[C:67]([H:143]):[N:66]:[C:65]([N:64]([H:157])[H:158]):[C:70]:3:[N:71]:[C:72]:2[H:144])([H:145])[C@@:93]([O:94][H:155])([H:156])[C@@:91]1([O:92][H:153])[H:154])([H:150])[H:151])(=[O:80])[O:81][H:146])[H:133].[H][O:82][P:83](=[O:84])([O:85][H:147])[O:86][P:87](=[O:88])([O:89][H:148])[O:90][H:149]