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:31]([C:30]([C:29]([C:28]([C:27]([C:26]([C:25]([C:24]([C:23]([C:22]([H:172])([H:173])[H:174])([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])([H:156])[H:157])=[O:32])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:31]([C:30]([C:29]([C:28]([C:27]([C:26]([C:25]([C:24]([C:23]([C:22]([H:172])([H:173])[H:174])([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])([H:156])[H:157])=[O:32]
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-R2593
[H][O:5][C:4]([C:3](=[C:2]([C:1]([H:118])([H:119])[H:120])[C:6]([C:7]([C:8]([C@:9]([C:10]([H:85])([H:86])[H:87])([C:11]([C:12]([C:13]([C@:14]([C:15]([H:88])([H:89])[H:90])([C:16]([C:17]([C:18]([C:19]([C:20]([H:91])([H:92])[H:93])([C:21]([H:94])([H:95])[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:84])([H:82])[H:83].[C:22]([C:23]([C:24]([C:25]([C:26]([C:27]([C:28]([C:29]([C:30]([C:31](=[O:32])[S:33][C:34]([C:35]([N:36]([C:37](=[O:38])[C:39]([C:40]([N:41]([C:42](=[O:43])[C@:44]([O:45][H:121])([C:46]([C:47]([H:122])([H:123])[H:124])([C:48]([H:125])([H:126])[H:127])[C:49]([O:50][P:51](=[O:52])([O:53][H:128])[O:54][P:55](=[O:56])([O:57][H:129])[O:58][C:59]([C@@:60]1([H:130])[O:61][C@:62]([N:63]2:[C:64]([H:131]):[N:65]:[C:66]3:[C:67]([N:68]([H:132])[H:133]):[N:69]:[C:70]([H:134]):[N:71]:[C:72]:2:3)([H:135])[C@@:73]([O:74][H:136])([H:137])[C@@:75]1([O:76][P:77](=[O:78])([O:79][H:138])[O:80][H:139])[H:140])([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]>>[C:1]([C:2](=[C:3]([C:4]([O:5][C:31]([C:30]([C:29]([C:28]([C:27]([C:26]([C:25]([C:24]([C:23]([C:22]([H:172])([H:173])[H:174])([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])([H:156])[H:157])=[O:32])([H:82])[H:83])[H:84])[C:6]([C:7]([C:8]([C@:9]([C:10]([H:85])([H:86])[H:87])([C:11]([C:12]([C:13]([C@:14]([C:15]([H:88])([H:89])[H:90])([C:16]([C:17]([C:18]([C:19]([C:20]([H:91])([H:92])[H:93])([C:21]([H:94])([H:95])[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][S:33][C:34]([C:35]([N:36]([C:37](=[O:38])[C:39]([C:40]([N:41]([C:42](=[O:43])[C@:44]([O:45][H:121])([C:46]([C:47]([H:122])([H:123])[H:124])([C:48]([H:125])([H:126])[H:127])[C:49]([O:50][P:51](=[O:52])([O:53][H:128])[O:54][P:55](=[O:56])([O:57][H:129])[O:58][C:59]([C@@:60]1([H:130])[O:61][C@:62]([N:63]2:[C:64]([H:131]):[N:65]:[C:66]3:[C:67]([N:68]([H:132])[H:133]):[N:69]:[C:70]([H:134]):[N:71]:[C:72]:2:3)([H:135])[C@@:73]([O:74][H:136])([H:137])[C@@:75]1([O:76][P:77](=[O:78])([O:79][H:138])[O:80][H:139])[H:140])([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]