SMIRKS
[H]OP(=O)(O[H])O[P:66]([O:65][P:62]([O:61][C:60]([C@@:59]1([H:133])[O:58][C@:57]([N:56]2:[C:52]3:[N:51]:[C:50]([N:49]([H:139])[H:140]):[N:80]([H:138]):[C:78](=[O:79]):[C:53]:3:[N:54]:[C:55]:2[H:125])([H:126])[C@@:76]([O:77][H:136])([H:137])[C@@:74]1([O:75][H:134])[H:135])([H:131])[H:132])(=[O:63])[O:64][H:127])(=[O:67])[O:68][H:128].[O:81]=[C:82]([O:83][H:141])[C:84]([C:85]([C:86](=[O:87])[O:88][H:142])([H:143])[H:144])([H:145])[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:82](=[O:81])[C:84]([C:85]([C:86](=[O:87])[O:88][H:142])([H:143])[H:144])([H:145])[H:146])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[N:49]([C:50]1:[N:51]:[C:52]2:[C:53](:[N:54]:[C:55]([H:125]):[N:56]:2[C@:57]2([H:126])[O:58][C@@:59]([C:60]([O:61][P:62](=[O:63])([O:64][H:127])[O:65][P:66](=[O:67])([O:68][H:128])[O:83][H:141])([H:131])[H:132])([H:133])[C@:74]([O:75][H:134])([H:135])[C@:76]2([O:77][H:136])[H:137]):[C:78](=[O:79]):[N:80]:1[H:138])([H:139])[H:140]
Derived Operators
EVODEX.1-F342 - Elemental Balance
| P | 2 |
| O | 12 |
| C | 21 |
| S | 1 |
| N | 7 |
| H | 33 |
EVODEX.1-M149 - Mass Difference
669.1385899999999
EVODEX.1-E1131 - Reaction Operator E
[#8:67]-[#15:68](=[#8:69])(-[#8:70])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H].[#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]
EVODEX.1-C786 - Reaction Operator C
([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:68].[#6@@:78]-[#6@@:76]).[#6:86]-[#8:88]>>[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]-[#6:86])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.([#15:68]-[#8:88].[#6@:76]-[#6@:78])
EVODEX.1-N997 - Reaction Operator N
([H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:68](-[#8:67])(=[#8:69])-[#8:70].[#8:79]-[#6@:78](-[#6@:59])(-[H:138])-[#6@@:76](-[#6@@:61])(-[#8:77])-[H:136]).[#6:84]-[#6:86](=[#8:87])-[#8:88]-[H:143]>>[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]-[#6:86](-[#6:84])=[#8:87])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.([#8:67]-[#15:68](=[#8:69])(-[#8:70])-[#8:88]-[H:143].[#8:77]-[#6@@:76](-[#6@@:61])(-[H:136])-[#6@:78](-[#6@:59])(-[#8:79])-[H:138])
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-R7433
[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:122])([H:123])[H:124])([C:3]([H:89])([H:90])[H:91])[C:4]([O:5][P:6](=[O:7])([O:8][H:92])[O:9][P:10](=[O:11])([O:12][H:93])[O:13][C:14]([C@@:15]1([H:94])[O:16][C@:17]([N:18]2:[C:19]([H:95]):[N:20]:[C:21]3:[C:22]([N:23]([H:96])[H:97]):[N:24]:[C:25]([H:98]):[N:26]:[C:27]:2:3)([H:99])[C@@:28]([O:29][H:100])([H:101])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:102])[O:35][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])([O:37][H:109])[H:121])=[O:39])[H:120])([H:118])[H:119])([H:116])[H:117])=[O:44])[H:115])([H:113])[H:114])([H:111])[H:112].[N:49]([C:50]1:[N:51]:[C:52]2:[C:53](:[N:54]:[C:55]([H:125]):[N:56]:2[C@:57]2([H:126])[O:58][C@@:59]([C:60]([O:61][P:62](=[O:63])([O:64][H:127])[O:65][P:66](=[O:67])([O:68][H:128])[O:69][P:70](=[O:71])([O:72][H:129])[O:73][H:130])([H:131])[H:132])([H:133])[C@:74]([O:75][H:134])([H:135])[C@:76]2([O:77][H:136])[H:137]):[C:78](=[O:79]):[N:80]:1[H:138])([H:139])[H:140].[O:81]=[C:82]([O:83][H:141])[C:84]([C:85]([C:86](=[O:87])[O:88][H:142])([H:143])[H:144])([H:145])[H:146]>>[C:1]([C:2]([C:3]([H:89])([H:90])[H:91])([C:4]([O:5][P:6](=[O:7])([O:8][H:92])[O:9][P:10](=[O:11])([O:12][H:93])[O:13][C:14]([C@@:15]1([H:94])[O:16][C@:17]([N:18]2:[C:19]([H:95]):[N:20]:[C:21]3:[C:22]([N:23]([H:96])[H:97]):[N:24]:[C:25]([H:98]):[N:26]:[C:27]:2:3)([H:99])[C@@:28]([O:29][H:100])([H:101])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:102])[O:35][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[C@@:36]([O:37][H:109])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:82](=[O:81])[C:84]([C:85]([C:86](=[O:87])[O:88][H:142])([H:143])[H:144])([H:145])[H:146])([H:111])[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].[N:49]([C:50]1:[N:51]:[C:52]2:[C:53](:[N:54]:[C:55]([H:125]):[N:56]:2[C@:57]2([H:126])[O:58][C@@:59]([C:60]([O:61][P:62](=[O:63])([O:64][H:127])[O:65][P:66](=[O:67])([O:68][H:128])[O:83][H:141])([H:131])[H:132])([H:133])[C@:74]([O:75][H:134])([H:135])[C@:76]2([O:77][H:136])[H:137]):[C:78](=[O:79]):[N:80]:1[H:138])([H:139])[H:140].[H][O:69][P:70](=[O:71])([O:72][H:129])[O:73][H:130]