SMIRKS
[H][N:47]([C@@:46]([C:45]([H:155])([H:156])[H:157])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([C:59]1:[C:60]([H:138]):[C:61]([H:139]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:140]):[C:67]:1[H:141])([H:142])[H:143])([C:68](=[O:69])[O:70][H:144])[H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([C:71](=[O:72])[O:73][H:151])[H:152])[H:153])[H:154])[H:136].[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:96][P:97](=[O:98])([O:99][H:163])[O:100][H:164]>>[H]OC([H])([H])[C@@]1([H])O[C@]([H])(OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])[C@@]2([H])O[C@@]([H])(N3:C([H]):C([H]):C(=O):N([H]):C:3=O)[C@]([H])(O[H])[C@]2([H])O[H])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[C@@]([H])(C(=O)[N:47]([C@@:46]([C:45]([H:155])([H:156])[H:157])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([C:59]2:[C:60]([H:138]):[C:61]([H:139]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:140]):[C:67]:2[H:141])([H:142])[H:143])([C:68](=[O:69])[O:70][H:144])[H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([C:71](=[O:72])[O:73][H:151])[H:152])[H:153])[H:154])[H:136])C([H])([H])[H])[C@]1([H])O[H].[H][O:96][P:97](=[O:98])([O:99][H:163])[O:100][H:164]
Derived Operators
EVODEX.1-F577 - Elemental Balance
| O | 9 |
| C | 10 |
| N | -2 |
| H | 16 |
EVODEX.1-M544 - Mass Difference
252.07318
EVODEX.1-E1401 - Reaction Operator E
[#6:45]-[#6:46](-[#7:47](-[H:118])-[H])(-[#6:48])-[H:130].[#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])-[#8:78]-[#15:79])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-1(-[#8]-[H])-[H])(-[H])-[H]>>[#6](-[#6](=[#8])-[#7](-[#6@@]1(-[H])-[#6@](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]2(-[H])-[#8]-[#6@](-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-2(-[#8]-[H])-[H])(-[H])-[H])(-[H])-[#8]-[#6@@](-[#6](-[#8]-[H])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#6@](-[#6](-[H])(-[H])-[H])(-[#6](=[#8])-[#7:47](-[#6@@:46](-[#6:45])(-[#6:48])-[H:130])-[H:118])-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:78](-[#15:79])-[H]
EVODEX.1-C1159 - Reaction Operator C
[H]-[#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])-[#8:75]>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6@@]2(-[H])-[#8]-[#6@@](-[H])(-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])-[#6@](-[H])(-[#8]-[H])-[#6@]-2(-[H])-[#8]-[H])-[#6@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[#6@@](-[H])(-[#6](=[#8])-[#7:49])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:75]
EVODEX.1-N1434 - Reaction Operator N
[H]-[#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])-[#8:75]-[#15:76]>>[H]-[#8]-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6@@]2(-[H])-[#8]-[#6@@](-[H])(-[#7]3:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:3=[#8])-[#6@](-[H])(-[#8]-[H])-[#6@]-2(-[H])-[#8]-[H])-[#6@](-[H])(-[#7](-[H])-[#6](=[#8])-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[#6@@](-[H])(-[#6](=[#8])-[#7:49](-[#6@@:48])-[H:116])-[#6](-[H])(-[H])-[H])-[#6@]-1(-[H])-[#8]-[H].[H]-[#8:75]-[#15:76]
EVODEX.1-Em27 - Reaction Operator Em
[H]-[#7:1]-[#6:2].[#8]-[#15](=[#8])(-[#8])-[#8:43]-[#15:44]>>[#6]-[#6](=[#8])-[#7:1]-[#6:2].[H]-[#8:43]-[#15:44]
EVODEX.1-Nm27 - Reaction Operator Nm
[H]-[#7:1]-[#6:2].[#8]-[#15](=[#8])(-[#8])-[#8:43]-[#15:44]>>[#6]-[#6](=[#8])-[#7:1]-[#6:2].[H]-[#8:43]-[#15:44]
Source Full Reactions
EVODEX.1-R7742
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:105])[C@:6]([O:7][P:8](=[O:9])([O:10][H:106])[O:11][P:12](=[O:13])([O:14][H:107])[O:15][C:16]([C@@:17]2([H:108])[O:18][C@:19]([N:20]3:[C:21]([H:109]):[C:22]([H:110]):[C:23](=[O:24]):[N:25]([H:111]):[C:26]:3=[O:27])([H:112])[C@@:28]([O:29][H:113])([H:114])[C@@:30]2([O:31][H:115])[H:116])([H:117])[H:118])([H:119])[O:32][C@@:33]([C:34]([O:35][H:120])([H:121])[H:122])([H:123])[C@:36]([O:37][H:124])([H:125])[C@@:38]1([O:39][C@:40]([C:41]([H:126])([H:127])[H:128])([C:42](=[O:43])[O:44][H:129])[H:130])[H:131])[H:132])([H:133])([H:134])[H:135].[H][N:47]([C@@:46]([C:45]([H:155])([H:156])[H:157])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([C:59]1:[C:60]([H:138]):[C:61]([H:139]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:140]):[C:67]:1[H:141])([H:142])[H:143])([C:68](=[O:69])[O:70][H:144])[H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([C:71](=[O:72])[O:73][H:151])[H:152])[H:153])[H:154])[H:136].[N:74]([C:75]1:[N:76]:[C:77]([H:158]):[N:78]:[C:79]2:[C:80]:1:[N:81]:[C:82]([H:159]):[N:83]:2[C@:84]1([H:160])[O:85][C@@:86]([C:87]([O:88][P:89](=[O:90])([O:91][H:161])[O:92][P:93](=[O:94])([O:95][H:162])[O:96][P:97](=[O:98])([O:99][H:163])[O:100][H:164])([H:165])[H:166])([H:167])[C@:101]([O:102][H:168])([H:169])[C@:103]1([O:104][H:170])[H:171])([H:172])[H:173]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:105])[C@:6]([O:7][P:8](=[O:9])([O:10][H:106])[O:11][P:12](=[O:13])([O:14][H:107])[O:15][C:16]([C@@:17]2([H:108])[O:18][C@:19]([N:20]3:[C:21]([H:109]):[C:22]([H:110]):[C:23](=[O:24]):[N:25]([H:111]):[C:26]:3=[O:27])([H:112])[C@@:28]([O:29][H:113])([H:114])[C@@:30]2([O:31][H:115])[H:116])([H:117])[H:118])([H:119])[O:32][C@@:33]([C:34]([O:35][H:120])([H:121])[H:122])([H:123])[C@:36]([O:37][H:124])([H:125])[C@@:38]1([O:39][C@:40]([C:41]([H:126])([H:127])[H:128])([C:42](=[O:43])[N:47]([C@@:46]([C:45]([H:155])([H:156])[H:157])([C:48](=[O:49])[N:50]([C@:51]([C:52]([C:53]([C:54](=[O:55])[N:56]([C@@:57]([C:58]([C:59]1:[C:60]([H:138]):[C:61]([H:139]):[C:62]([N+:63](=[O:64])[O-:65]):[C:66]([H:140]):[C:67]:1[H:141])([H:142])[H:143])([C:68](=[O:69])[O:70][H:144])[H:145])[H:146])([H:147])[H:148])([H:149])[H:150])([C:71](=[O:72])[O:73][H:151])[H:152])[H:153])[H:154])[H:136])[H:130])[H:131])[H:132])([H:133])([H:134])[H:135].[O:44]([P:93]([O:92][P:89]([O:88][C:87]([C@@:86]1([H:167])[O:85][C@:84]([N:83]2:[C:79]3:[N:78]:[C:77]([H:158]):[N:76]:[C:75]([N:74]([H:172])[H:173]):[C:80]:3:[N:81]:[C:82]:2[H:159])([H:160])[C@@:103]([O:104][H:170])([H:171])[C@@:101]1([O:102][H:168])[H:169])([H:165])[H:166])(=[O:90])[O:91][H:161])(=[O:94])[O:95][H:162])[H:129].[H][O:96][P:97](=[O:98])([O:99][H:163])[O:100][H:164]