SMIRKS
[C:1]([C:2]([C:3](=[O:4])[S:5][C:6]([C:7]([N:8]([C:9](=[O:10])[C:11]([C:12]([N:13]([C:14](=[O:15])[C@:16]([O:17][H:85])([C:18]([C:19]([H:86])([H:87])[H:88])([C:20]([H:89])([H:90])[H:91])[C:21]([O:22][P:23](=[O:24])([O:25][H:92])[O:26][P:27](=[O:28])([O:29][H:93])[O:30][C:31]([C@@:32]1([H:94])[O:33][C@:34]([N:35]2:[C:36]([H:95]):[N:37]:[C:38]3:[C:39]([N:40]([H:96])[H:97]):[N:41]:[C:42]([H:98]):[N:43]:[C:44]:2:3)([H:99])[C@@:45]([O:46][H:100])([H:101])[C@@:47]1([O:48][P:49](=[O:50])([O:51][H:102])[O:52][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[H:109])[H:110])([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].[H][O:82][P:81](=[O:80])([O:83][H:141])[O:84][H:142]>>[H]O[C:3]([C:2]([C:1]([H:122])([H:123])[H:124])([H:120])[H:121])=[O:4].[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])[O:82][P:81](=[O:80])([O:83][H:141])[O:84][H:142].[H][S:5][C:6]([C:7]([N:8]([C:9](=[O:10])[C:11]([C:12]([N:13]([C:14](=[O:15])[C@:16]([O:17][H:85])([C:18]([C:19]([H:86])([H:87])[H:88])([C:20]([H:89])([H:90])[H:91])[C:21]([O:22][P:23](=[O:24])([O:25][H:92])[O:26][P:27](=[O:28])([O:29][H:93])[O:30][C:31]([C@@:32]1([H:94])[O:33][C@:34]([N:35]2:[C:36]([H:95]):[N:37]:[C:38]3:[C:39]([N:40]([H:96])[H:97]):[N:41]:[C:42]([H:98]):[N:43]:[C:44]:2:3)([H:99])[C@@:45]([O:46][H:100])([H:101])[C@@:47]1([O:48][P:49](=[O:50])([O:51][H:102])[O:52][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[H:109])[H:110])([H:111])[H:112])([H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119]
Derived Operators
EVODEX.1-F385 - Elemental Balance
| P | 2 |
| O | 10 |
| C | 10 |
| N | 5 |
| H | 15 |
EVODEX.1-M27 - Mass Difference
427.02955
EVODEX.1-E1185 - Reaction Operator E
[#6:47]-[#16:48]-[#6:49](=[#8:50])-[#6@:51].[#15:85]-[#8:86]-[H]>>[#6:49](=[#8:50])(-[#6@:51])-[#8]-[H].[#6:47]-[#16:48]-[H].[#7](-[#6]1:[#7]:[#6](-[H]):[#7]:[#6]2:[#6]:1:[#7]:[#6](-[H]):[#7]:2-[#6@]1(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:86]-[#15:85])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]
EVODEX.1-C778 - Reaction Operator C
[#16:48]-[#6:49].[H]-[#8:86]>>[H]-[#8]-[#6:49].[H]-[#16:48].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:86]
EVODEX.1-N989 - Reaction Operator N
[#6:47]-[#16:48]-[#6:49](=[#8:50])-[#6@:51].[H]-[#8:86]-[#15:85]>>[H]-[#8]-[#6:49](=[#8:50])-[#6@:51].[H]-[#16:48]-[#6:47].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:86]-[#15:85]
EVODEX.1-Em143 - Reaction Operator Em
[#6:47]-[#16:48]-[#6:49](=[#8:50])-[#6:51].[H]-[#8:86]-[#15:85]>>[H]-[#8]-[#6:49](=[#8:50])-[#6:51].[H]-[#16:48]-[#6:47].[#8]-[#15](=[#8])(-[#8])-[#8:86]-[#15:85]
EVODEX.1-Cm169 - Reaction Operator Cm
[#16:48]-[#6:49].[H]-[#8:86]>>[#8]-[#6:49].[H]-[#16:48].[#15]-[#8:86]
EVODEX.1-Nm175 - Reaction Operator Nm
[#6:47]-[#16:48]-[#6:49](=[#8:50])-[#6:51].[H]-[#8:86]-[#15:85]>>[H]-[#8]-[#6:49](=[#8:50])-[#6:51].[H]-[#16:48]-[#6:47].[#8]-[#15](=[#8])(-[#8])-[#8:86]-[#15:85]
Source Full Reactions
EVODEX.1-R7272
[C:1]([C:2]([C:3](=[O:4])[S:5][C:6]([C:7]([N:8]([C:9](=[O:10])[C:11]([C:12]([N:13]([C:14](=[O:15])[C@:16]([O:17][H:85])([C:18]([C:19]([H:86])([H:87])[H:88])([C:20]([H:89])([H:90])[H:91])[C:21]([O:22][P:23](=[O:24])([O:25][H:92])[O:26][P:27](=[O:28])([O:29][H:93])[O:30][C:31]([C@@:32]1([H:94])[O:33][C@:34]([N:35]2:[C:36]([H:95]):[N:37]:[C:38]3:[C:39]([N:40]([H:96])[H:97]):[N:41]:[C:42]([H:98]):[N:43]:[C:44]:2:3)([H:99])[C@@:45]([O:46][H:100])([H:101])[C@@:47]1([O:48][P:49](=[O:50])([O:51][H:102])[O:52][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[H:109])[H:110])([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:53]([C:54]1:[N:55]:[C:56]([H:125]):[N:57]:[C:58]2:[C:59]:1:[N:60]:[C:61]([H:126]):[N:62]:2[C@:63]1([H:127])[O:64][C@@:65]([C:66]([O:67][P:68](=[O:69])([O:70][H:128])[O:71][P:72](=[O:73])([O:74][H:129])[O:75][H:130])([H:131])[H:132])([H:133])[C@:76]([O:77][H:134])([H:135])[C@:78]1([O:79][H:136])[H:137])([H:138])[H:139].[H][O:82][P:81](=[O:80])([O:83][H:141])[O:84][H:142]>>[C:1]([C:2]([C:3](=[O:4])[O:74][H:129])([H:120])[H:121])([H:122])([H:123])[H:124].[N:53]([C:54]1:[N:55]:[C:56]([H:125]):[N:57]:[C:58]2:[C:59]:1:[N:60]:[C:61]([H:126]):[N:62]:2[C@:63]1([H:127])[O:64][C@@:65]([C:66]([O:67][P:68](=[O:69])([O:70][H:128])[O:71][P:72](=[O:73])([O:75][H:130])[O:82][P:81](=[O:80])([O:83][H:141])[O:84][H:142])([H:131])[H:132])([H:133])[C@:76]([O:77][H:134])([H:135])[C@:78]1([O:79][H:136])[H:137])([H:138])[H:139].[H][S:5][C:6]([C:7]([N:8]([C:9](=[O:10])[C:11]([C:12]([N:13]([C:14](=[O:15])[C@:16]([O:17][H:85])([C:18]([C:19]([H:86])([H:87])[H:88])([C:20]([H:89])([H:90])[H:91])[C:21]([O:22][P:23](=[O:24])([O:25][H:92])[O:26][P:27](=[O:28])([O:29][H:93])[O:30][C:31]([C@@:32]1([H:94])[O:33][C@:34]([N:35]2:[C:36]([H:95]):[N:37]:[C:38]3:[C:39]([N:40]([H:96])[H:97]):[N:41]:[C:42]([H:98]):[N:43]:[C:44]:2:3)([H:99])[C@@:45]([O:46][H:100])([H:101])[C@@:47]1([O:48][P:49](=[O:50])([O:51][H:102])[O:52][H:103])[H:104])([H:105])[H:106])([H:107])[H:108])[H:109])[H:110])([H:111])[H:112])([H:113])[H:114])[H:115])([H:116])[H:117])([H:118])[H:119]