SMIRKS
[C:1]([N:2]([C:3](=[O:4])[C:5]1:[C:6]([H:84]):[C:7]([H:85]):[C:8]([N:9]([C:10]([C@@:11]2([H:86])[C:12]([H:87])([H:88])[C:13]([H:89])([H:90])[C:14]3:[N:15]([H:91]):[C:16](=[N:17][H:92]):[N:18]([H:93]):[C:19](=[O:20]):[C:21]:3[C:22]2([H:94])[H:95])([H:96])[H:97])[H:98]):[C:23]([H:99]):[C:24]:1[H:100])[C@@:25]([C:26]([C:27]([C:28](=[O:29])[N:30]([C@@:31]([C:32]([C:33]([C:34](=[O:35])[O:36][H:101])([H:102])[H:103])([H:104])[H:105])([C:37](=[O:38])[O:39][H:106])[H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([C:40](=[O:41])[O:42][H:113])[H:114])([H:115])([H:116])[H:117].[H][N:43]([C@@:44]([C:45]([C:46]([C:47](=[O:48])[O:49][H:118])([H:119])[H:120])([H:121])[H:122])([C:50](=[O:51])[O:52][H:123])[H:124])[H:125]>>[C:1]([N:2]([C:3](=[O:4])[C:5]1:[C:6]([H:84]):[C:7]([H:85]):[C:8]([N:9]([C:10]([C@@:11]2([H:86])[C:12]([H:87])([H:88])[C:13]([H:89])([H:90])[C:14]3:[N:15]([H:91]):[C:16](=[N:17][H:92]):[N:18]([H:93]):[C:19](=[O:20]):[C:21]:3[C:22]2([H:94])[H:95])([H:96])[H:97])[H:98]):[C:23]([H:99]):[C:24]:1[H:100])[C@@:25]([C:26]([C:27]([C:28](=[O:29])[N:30]([C@@:31]([C:32]([C:33]([C:34](=[O:35])[N:43]([C@@:44]([C:45]([C:46]([C:47](=[O:48])[O:49][H:118])([H:119])[H:120])([H:121])[H:122])([C:50](=[O:51])[O:52][H:123])[H:124])[H:125])([H:102])[H:103])([H:104])[H:105])([C:37](=[O:38])[O:39][H:106])[H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([C:40](=[O:41])[O:42][H:113])[H:114])([H:115])([H:116])[H:117].[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:36][H:101]
Derived Operators
EVODEX.1-F112 - Elemental Balance
| P | 2 |
| O | 9 |
| C | 10 |
| N | 5 |
| H | 13 |
EVODEX.1-M32 - Mass Difference
409.01899
EVODEX.1-E718 - Reaction Operator E
[#6:2]-[#6:3](=[#8:4])-[#8:5]-[H:51].[#7:6](-[#6@:7])(-[H:84])-[H]>>[#6:2]-[#6:3](=[#8:4])-[#7:6](-[#6@:7])-[H:84].[#8:5](-[#15](-[#8]-[#15](-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6]3:[#7]:[#6](-[H]):[#7]:[#6](-[#7](-[H])-[H]):[#6]:3:[#7]:[#6]:2-[H])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(=[#8])-[#8]-[H])(=[#8])-[#8]-[H])-[H:51]
EVODEX.1-C181 - Reaction Operator C
[#6:42]-[#8:44].[H]-[#7:49]>>[#6:42]-[#7:49].[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])-[#8:44]
EVODEX.1-N95 - Reaction Operator N
[#6:42](-[#6@:40])(=[#8:43])-[#8:44]-[H:108].[H]-[#7:49](-[#6@@:48])-[H:116]>>[#6:42](-[#6@:40])(=[#8:43])-[#7:49](-[#6@@:48])-[H:116].[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])-[#8:44]-[H:108]
EVODEX.1-Em41 - Reaction Operator Em
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:49]-[#6:48]>>[#6:40]-[#6:42](=[#8:43])-[#7:49]-[#6:48].[#8]-[#15](=[#8])(-[#8])-[#8:44]
EVODEX.1-Nm46 - Reaction Operator Nm
[#6:40]-[#6:42](=[#8:43])-[#8:44].[H]-[#7:49]-[#6:48]>>[#6:40]-[#6:42](=[#8:43])-[#7:49]-[#6:48].[#8]-[#15](=[#8])(-[#8])-[#8:44]
Source Full Reactions
EVODEX.1-R7625
[C:1]([N:2]([C:3](=[O:4])[C:5]1:[C:6]([H:84]):[C:7]([H:85]):[C:8]([N:9]([C:10]([C@@:11]2([H:86])[C:12]([H:87])([H:88])[C:13]([H:89])([H:90])[C:14]3:[N:15]([H:91]):[C:16](=[N:17][H:92]):[N:18]([H:93]):[C:19](=[O:20]):[C:21]:3[C:22]2([H:94])[H:95])([H:96])[H:97])[H:98]):[C:23]([H:99]):[C:24]:1[H:100])[C@@:25]([C:26]([C:27]([C:28](=[O:29])[N:30]([C@@:31]([C:32]([C:33]([C:34](=[O:35])[O:36][H:101])([H:102])[H:103])([H:104])[H:105])([C:37](=[O:38])[O:39][H:106])[H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([C:40](=[O:41])[O:42][H:113])[H:114])([H:115])([H:116])[H:117].[H][N:43]([C@@:44]([C:45]([C:46]([C:47](=[O:48])[O:49][H:118])([H:119])[H:120])([H:121])[H:122])([C:50](=[O:51])[O:52][H:123])[H:124])[H:125].[N:53]([C:54]1:[N:55]:[C:56]([H:127]):[N:57]:[C:58]2:[C:59]:1:[N:60]:[C:61]([H:128]):[N:62]:2[C@:63]1([H:129])[O:64][C@@:65]([C:66]([O:67][P:68](=[O:69])([O:70][H:130])[O:71][P:72](=[O:73])([O:74][H:131])[O:75][P:76](=[O:77])([O:78][H:132])[O:79][H:133])([H:134])[H:135])([H:136])[C@:80]([O:81][H:137])([H:138])[C@:82]1([O:83][H:139])[H:140])([H:141])[H:142]>>[C:1]([N:2]([C:3](=[O:4])[C:5]1:[C:6]([H:84]):[C:7]([H:85]):[C:8]([N:9]([C:10]([C@@:11]2([H:86])[C:12]([H:87])([H:88])[C:13]([H:89])([H:90])[C:14]3:[N:15]([H:91]):[C:16](=[N:17][H:92]):[N:18]([H:93]):[C:19](=[O:20]):[C:21]:3[C:22]2([H:94])[H:95])([H:96])[H:97])[H:98]):[C:23]([H:99]):[C:24]:1[H:100])[C@@:25]([C:26]([C:27]([C:28](=[O:29])[N:30]([C@@:31]([C:32]([C:33]([C:34](=[O:35])[N:43]([C@@:44]([C:45]([C:46]([C:47](=[O:48])[O:49][H:118])([H:119])[H:120])([H:121])[H:122])([C:50](=[O:51])[O:52][H:123])[H:124])[H:125])([H:102])[H:103])([H:104])[H:105])([C:37](=[O:38])[O:39][H:106])[H:107])[H:108])([H:109])[H:110])([H:111])[H:112])([C:40](=[O:41])[O:42][H:113])[H:114])([H:115])([H:116])[H:117].[O:36]([P:72]([O:71][P:68]([O:67][C:66]([C@@:65]1([H:136])[O:64][C@:63]([N:62]2:[C:58]3:[N:57]:[C:56]([H:127]):[N:55]:[C:54]([N:53]([H:141])[H:142]):[C:59]:3:[N:60]:[C:61]:2[H:128])([H:129])[C@@:82]([O:83][H:139])([H:140])[C@@:80]1([O:81][H:137])[H:138])([H:134])[H:135])(=[O:69])[O:70][H:130])(=[O:73])[O:74][H:131])[H:101].[H][O:75][P:76](=[O:77])([O:78][H:132])[O:79][H:133]