SMIRKS
[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:33]([C:32]([C:31]([C:30]([C:29]([C:28]([C:27]([C:26]([C:25]([C:24]([C:23]([C:22]([H:178])([H:179])[H:180])([H:176])[H:177])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])=[O:34])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[H]C(=C(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])O[C:33]([C:32]([C:31]([C:30]([C:29]([C:28]([C:27]([C:26]([C:25]([C:24]([C:23]([C:22]([H:178])([H:179])[H:180])([H:176])[H:177])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])=[O:34]
Derived Operators
EVODEX.1-F360 - Elemental Balance
| P | -3 |
| O | -15 |
| C | -1 |
| S | -1 |
| N | -7 |
| H | 4 |
EVODEX.1-M152 - Mass Difference
-470.80738
EVODEX.1-E1152 - Reaction Operator E
[#6:36]-[#6:37](=[#8:38])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#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])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H]>>[#6](-[#6](=[#6](-[#6](-[#8]-[#6:37](-[#6:36])=[#8:38])(-[H])-[H])-[H])-[#6](-[#6](-[#6](-[#6@](-[#6](-[H])(-[H])-[H])(-[#6](-[#6](-[#6](-[#6@](-[#6](-[H])(-[H])-[H])(-[#6](-[#6](-[#6](-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])(-[H])-[H]
EVODEX.1-C354 - Reaction Operator C
[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]-[#6:37])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#6](=[#6](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#8]-[#6:37]
EVODEX.1-N407 - Reaction Operator N
[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]-[#6:37](-[#6:36])=[#8:38])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#6](=[#6](-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[H])-[#6](-[H])(-[H])-[#8]-[#6:37](-[#6:36])=[#8:38]
EVODEX.1-Em7 - Reaction Operator Em
[#6]-[#16]-[#6:37](-[#6:36])=[#8:38]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38]
EVODEX.1-Nm8 - Reaction Operator Nm
[#6]-[#16]-[#6:37](-[#6:36])=[#8:38]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38]
Source Full Reactions
EVODEX.1-R2625
[H][O:5][C:4]([C:3](=[C:2]([C:1]([H:120])([H:121])[H:122])[C:6]([C:7]([C:8]([C@:9]([C:10]([H:87])([H:88])[H:89])([C:11]([C:12]([C:13]([C@:14]([C:15]([H:90])([H:91])[H:92])([C:16]([C:17]([C:18]([C:19]([C:20]([H:93])([H:94])[H:95])([C:21]([H:96])([H:97])[H:98])[H:99])([H:100])[H:101])([H:102])[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:86])([H:84])[H:85].[C:22]([C:23]([C:24]([C:25]([C:26]([C:27]([C:28]([C:29]([C:30]([C:31]([C:32]([C:33](=[O:34])[S:35][C:36]([C:37]([N:38]([C:39](=[O:40])[C:41]([C:42]([N:43]([C:44](=[O:45])[C@:46]([O:47][H:123])([C:48]([C:49]([H:124])([H:125])[H:126])([C:50]([H:127])([H:128])[H:129])[C:51]([O:52][P:53](=[O:54])([O:55][H:130])[O:56][P:57](=[O:58])([O:59][H:131])[O:60][C:61]([C@@:62]1([H:132])[O:63][C@:64]([N:65]2:[C:66]([H:133]):[N:67]:[C:68]3:[C:69]([N:70]([H:134])[H:135]):[N:71]:[C:72]([H:136]):[N:73]:[C:74]:2:3)([H:137])[C@@:75]([O:76][H:138])([H:139])[C@@:77]1([O:78][P:79](=[O:80])([O:81][H:140])[O:82][H:141])[H:142])([H:143])[H:144])([H:145])[H:146])[H:147])[H:148])([H:149])[H:150])([H:151])[H:152])[H:153])([H:154])[H:155])([H:156])[H:157])([H:158])[H:159])([H:160])[H:161])([H:162])[H:163])([H:164])[H:165])([H:166])[H:167])([H:168])[H:169])([H:170])[H:171])([H:172])[H:173])([H:174])[H:175])([H:176])[H:177])([H:178])([H:179])[H:180]>>[C:1]([C:2](=[C:3]([C:4]([O:5][C:33]([C:32]([C:31]([C:30]([C:29]([C:28]([C:27]([C:26]([C:25]([C:24]([C:23]([C:22]([H:178])([H:179])[H:180])([H:176])[H:177])([H:174])[H:175])([H:172])[H:173])([H:170])[H:171])([H:168])[H:169])([H:166])[H:167])([H:164])[H:165])([H:162])[H:163])([H:160])[H:161])([H:158])[H:159])=[O:34])([H:84])[H:85])[H:86])[C:6]([C:7]([C:8]([C@:9]([C:10]([H:87])([H:88])[H:89])([C:11]([C:12]([C:13]([C@:14]([C:15]([H:90])([H:91])[H:92])([C:16]([C:17]([C:18]([C:19]([C:20]([H:93])([H:94])[H:95])([C:21]([H:96])([H:97])[H:98])[H:99])([H:100])[H:101])([H:102])[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][S:35][C:36]([C:37]([N:38]([C:39](=[O:40])[C:41]([C:42]([N:43]([C:44](=[O:45])[C@:46]([O:47][H:123])([C:48]([C:49]([H:124])([H:125])[H:126])([C:50]([H:127])([H:128])[H:129])[C:51]([O:52][P:53](=[O:54])([O:55][H:130])[O:56][P:57](=[O:58])([O:59][H:131])[O:60][C:61]([C@@:62]1([H:132])[O:63][C@:64]([N:65]2:[C:66]([H:133]):[N:67]:[C:68]3:[C:69]([N:70]([H:134])[H:135]):[N:71]:[C:72]([H:136]):[N:73]:[C:74]:2:3)([H:137])[C@@:75]([O:76][H:138])([H:139])[C@@:77]1([O:78][P:79](=[O:80])([O:81][H:140])[O:82][H:141])[H:142])([H:143])[H:144])([H:145])[H:146])[H:147])[H:148])([H:149])[H:150])([H:151])[H:152])[H:153])([H:154])[H:155])([H:156])[H:157]