SMIRKS
[H]OC(=O)C([H])([H])C([H])([H])[C@@]([H])(C(=O)O[H])N([H])[C:41]([C:40]([C:39]([C@:38]([N:37]([C:35]([C:34]([C:33]([C@:32]([N:31]([C:29]([C:28]([C:27]([C@:26]([N:25]([C:23]([C:22]([C:21]([C@:20]([N:19]([C:17]([C:16]1:[C:15]([H:104]):[C:14]([H:103]):[C:13]([N:12]([C:11]([C@:10]2([H:146])[N:9]([H:102])[C:5]3:[C:4](:[N:3]:[C:2]([N:1]([H:150])[H:151]):[N:8]([H:101]):[C:6]:3=[O:7])[N:68]([H:149])[C:67]2([H:147])[H:148])([H:144])[H:145])[H:143]):[C:66]([H:142]):[C:65]:1[H:141])=[O:18])[H:140])([C:62](=[O:63])[O:64][H:138])[H:139])([H:136])[H:137])([H:134])[H:135])=[O:24])[H:133])([C:59](=[O:60])[O:61][H:131])[H:132])([H:129])[H:130])([H:127])[H:128])=[O:30])[H:126])([C:56](=[O:57])[O:58][H:124])[H:125])([H:122])[H:123])([H:120])[H:121])=[O:36])[H:119])([C:53](=[O:54])[O:55][H:117])[H:118])([H:115])[H:116])([H:113])[H:114])=[O:42].[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:90][H:156]>>[N:1]([C:2]1:[N:3]:[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:101])[N:9]([H:102])[C@:10]([C:11]([N:12]([C:13]1:[C:14]([H:103]):[C:15]([H:104]):[C:16]([C:17](=[O:18])[N:19]([C@@:20]([C:21]([C:22]([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40]([C:41](=[O:42])[O:90][H:156])([H:113])[H:114])([H:115])[H:116])([C:53](=[O:54])[O:55][H:117])[H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([C:56](=[O:57])[O:58][H:124])[H:125])[H:126])([H:127])[H:128])([H:129])[H:130])([C:59](=[O:60])[O:61][H:131])[H:132])[H:133])([H:134])[H:135])([H:136])[H:137])([C:62](=[O:63])[O:64][H:138])[H:139])[H:140]):[C:65]([H:141]):[C:66]:1[H:142])[H:143])([H:144])[H:145])([H:146])[C:67]([H:147])([H:148])[N:68]2[H:149])([H:150])[H:151]
Derived Operators
EVODEX.1-F550 - Elemental Balance
| P | -2 |
| O | -13 |
| C | -15 |
| N | -6 |
| H | -22 |
EVODEX.1-M520 - Mass Difference
-556.07216
EVODEX.1-E1371 - Reaction Operator E
[#6:47](-[#6@@:45])(=[#8:48])-[#7](-[#6@](-[#6](-[#6](-[#6](=[#8])-[#8]-[H])(-[H])-[H])(-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])-[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])(-[#8:80]-[H:138])-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6:47](-[#6@@:45])(=[#8:48])-[#8:80]-[H:138]
EVODEX.1-C1474 - Reaction Operator C
([H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:41].[#6@:38].[#6@:32].[#6@:26].[#6@:20]).[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])-[#8:90]>>([#6:41]-[#8:90].[#6@@:20].[#6@@:26].[#6@@:32].[#6@@:38])
EVODEX.1-N1886 - Reaction Operator N
([H]-[#8]-[#6](=[#8])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#8]-[H])-[#7](-[H])-[#6:41](-[#6:40]-[#6:39]-[#6@:38](-[#7:37])(-[#6:53])-[H:118])=[#8:42].[#6:33]-[#6@:32](-[#7:31])(-[#6:56])-[H:125].[#6:27]-[#6@:26](-[#7:25])(-[#6:59])-[H:132].[#6:21]-[#6@:20](-[#7:19])(-[#6:62])-[H:139]).[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])-[#8:90]-[H:156]>>([#7:19]-[#6@@:20](-[#6:21])(-[#6:62])-[H:139].[#7:25]-[#6@@:26](-[#6:27])(-[#6:59])-[H:132].[#7:31]-[#6@@:32](-[#6:33])(-[#6:56])-[H:125].[#7:37]-[#6@@:38](-[#6:39]-[#6:40]-[#6:41](=[#8:42])-[#8:90]-[H:156])(-[#6:53])-[H:118])
EVODEX.1-Em801 - Reaction Operator Em
[#6]-[#7](-[H])-[#6:41](-[#6:40])=[#8:42].[#8]-[#15](=[#8])(-[#8])-[#8:90]>>[#6:40]-[#6:41](=[#8:42])-[#8:90]
EVODEX.1-Nm717 - Reaction Operator Nm
[#6]-[#7](-[H])-[#6:41](-[#6:40])=[#8:42].[#8]-[#15](=[#8])(-[#8])-[#8:90]>>[#6:40]-[#6:41](=[#8:42])-[#8:90]
Source Full Reactions
EVODEX.1-R7652
[N:1]([C:2]1:[N:3]:[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:101])[N:9]([H:102])[C@:10]([C:11]([N:12]([C:13]1:[C:14]([H:103]):[C:15]([H:104]):[C:16]([C:17](=[O:18])[N:19]([C@@:20]([C:21]([C:22]([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40]([C:41](=[O:42])[N:43]([C@@:44]([C:45]([C:46]([C:47](=[O:48])[O:49][H:105])([H:106])[H:107])([H:108])[H:109])([C:50](=[O:51])[O:52][H:110])[H:111])[H:112])([H:113])[H:114])([H:115])[H:116])([C:53](=[O:54])[O:55][H:117])[H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([C:56](=[O:57])[O:58][H:124])[H:125])[H:126])([H:127])[H:128])([H:129])[H:130])([C:59](=[O:60])[O:61][H:131])[H:132])[H:133])([H:134])[H:135])([H:136])[H:137])([C:62](=[O:63])[O:64][H:138])[H:139])[H:140]):[C:65]([H:141]):[C:66]:1[H:142])[H:143])([H:144])[H:145])([H:146])[C:67]([H:147])([H:148])[N:68]2[H:149])([H:150])[H:151].[N:69]([C:70]1:[N:71]:[C:72]([H:152]):[N:73]:[C:74]2:[C:75]:1:[N:76]:[C:77]([H:153]):[N:78]:2[C@:79]1([H:154])[O:80][C@@:81]([C:82]([O:83][P:84](=[O:85])([O:86][H:155])[O:87][P:88](=[O:89])([O:90][H:156])[O:91][H:157])([H:158])[H:159])([H:160])[C@:92]([O:93][H:161])([H:162])[C@:94]1([O:95][H:163])[H:164])([H:165])[H:166].[H][O:98][P:97](=[O:96])([O:99][H:168])[O:100][H:169]>>[N:1]([C:2]1:[N:3]:[C:4]2:[C:5](:[C:6](=[O:7]):[N:8]:1[H:101])[N:9]([H:102])[C@:10]([C:11]([N:12]([C:13]1:[C:14]([H:103]):[C:15]([H:104]):[C:16]([C:17](=[O:18])[N:19]([C@@:20]([C:21]([C:22]([C:23](=[O:24])[N:25]([C@@:26]([C:27]([C:28]([C:29](=[O:30])[N:31]([C@@:32]([C:33]([C:34]([C:35](=[O:36])[N:37]([C@@:38]([C:39]([C:40]([C:41](=[O:42])[O:90][H:156])([H:113])[H:114])([H:115])[H:116])([C:53](=[O:54])[O:55][H:117])[H:118])[H:119])([H:120])[H:121])([H:122])[H:123])([C:56](=[O:57])[O:58][H:124])[H:125])[H:126])([H:127])[H:128])([H:129])[H:130])([C:59](=[O:60])[O:61][H:131])[H:132])[H:133])([H:134])[H:135])([H:136])[H:137])([C:62](=[O:63])[O:64][H:138])[H:139])[H:140]):[C:65]([H:141]):[C:66]:1[H:142])[H:143])([H:144])[H:145])([H:146])[C:67]([H:147])([H:148])[N:68]2[H:149])([H:150])[H:151].[H][N:43]([C@@:44]([C:45]([C:46]([C:47](=[O:48])[O:49][H:105])([H:106])[H:107])([H:108])[H:109])([C:50](=[O:51])[O:52][H:110])[H:111])[H:112].[N:69]([C:70]1:[N:71]:[C:72]([H:152]):[N:73]:[C:74]2:[C:75]:1:[N:76]:[C:77]([H:153]):[N:78]:2[C@:79]1([H:154])[O:80][C@@:81]([C:82]([O:83][P:84](=[O:85])([O:86][H:155])[O:87][P:88](=[O:89])([O:91][H:157])[O:98][P:97](=[O:96])([O:99][H:168])[O:100][H:169])([H:158])[H:159])([H:160])[C@:92]([O:93][H:161])([H:162])[C@:94]1([O:95][H:163])[H:164])([H:165])[H:166]