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:8]([C:7](=[C:6]([C:5]2:[C:4]([H:75]):[C:3]([O:2][C:1]([H:120])([H:121])[H:122]):[C:62]([O:63][C:64]([H:117])([H:118])[H:119]):[C:59]([O:60][C:61]([H:114])([H:115])[H:116]):[C:58]:2[H:113])[H:112])[H:111])=[O:9])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[H]OC(=O)C1:C([H]):C([H]):C([H]):C([H]):C:1N([H])[C:8]([C:7](=[C:6]([C:5]1:[C:4]([H:75]):[C:3]([O:2][C:1]([H:120])([H:121])[H:122]):[C:62]([O:63][C:64]([H:117])([H:118])[H:119]):[C:59]([O:60][C:61]([H:114])([H:115])[H:116]):[C:58]:1[H:113])[H:112])[H:111])=[O:9]
Derived Operators
EVODEX.1-F319 - Elemental Balance
| P | -3 |
| O | -14 |
| C | -14 |
| S | -1 |
| N | -6 |
| H | -29 |
EVODEX.1-M330 - Mass Difference
-630.06777
EVODEX.1-E1102 - Reaction Operator E
[#6:6]=[#6:7]-[#6:8](=[#8:9])-[#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]=[#6:7]-[#6:8](=[#8:9])-[#7](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#6](=[#8])-[#8]-[H])-[H]
EVODEX.1-C294 - 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]-[#6:9])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#8]-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[#6:9]
EVODEX.1-N333 - 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]-[#6:9](-[#6:8])=[#8:10])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#8]-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#7](-[H])-[#6:9](-[#6:8])=[#8:10]
EVODEX.1-Em96 - Reaction Operator Em
[#6]-[#16]-[#6:9](-[#6:8]=[#6:7])=[#8:10]>>[#6]-[#7](-[H])-[#6:9](-[#6:8]=[#6:7])=[#8:10]
EVODEX.1-Nm57 - Reaction Operator Nm
[#6]-[#16]-[#6:5](-[#6:4])=[#8:6]>>[#6]-[#7](-[H])-[#6:5](-[#6:4])=[#8:6]
Source Full Reactions
EVODEX.1-R2063
[C:1]([O:2][C:3]1:[C:4]([H:75]):[C:5]([C:6](=[C:7]([C:8](=[O:9])[S:10][C:11]([C:12]([N:13]([C:14](=[O:15])[C:16]([C:17]([N:18]([C:19](=[O:20])[C@:21]([O:22][H:76])([C:23]([C:24]([H:77])([H:78])[H:79])([C:25]([H:80])([H:81])[H:82])[C:26]([O:27][P:28](=[O:29])([O:30][H:83])[O:31][P:32](=[O:33])([O:34][H:84])[O:35][C:36]([C@@:37]2([H:85])[O:38][C@:39]([N:40]3:[C:41]([H:86]):[N:42]:[C:43]4:[C:44]([N:45]([H:87])[H:88]):[N:46]:[C:47]([H:89]):[N:48]:[C:49]:3:4)([H:90])[C@@:50]([O:51][H:91])([H:92])[C@@:52]2([O:53][P:54](=[O:55])([O:56][H:93])[O:57][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]):[C:58]([H:113]):[C:59]([O:60][C:61]([H:114])([H:115])[H:116]):[C:62]:1[O:63][C:64]([H:117])([H:118])[H:119])([H:120])([H:121])[H:122].[H][N:65]([C:66]1:[C:67]([H:123]):[C:68]([H:124]):[C:69]([H:125]):[C:70]([H:126]):[C:71]:1[C:72](=[O:73])[O:74][H:127])[H:128]>>[C:1]([O:2][C:3]1:[C:4]([H:75]):[C:5]([C:6](=[C:7]([C:8](=[O:9])[N:65]([C:66]2:[C:67]([H:123]):[C:68]([H:124]):[C:69]([H:125]):[C:70]([H:126]):[C:71]:2[C:72](=[O:73])[O:74][H:127])[H:128])[H:111])[H:112]):[C:58]([H:113]):[C:59]([O:60][C:61]([H:114])([H:115])[H:116]):[C:62]:1[O:63][C:64]([H:117])([H:118])[H:119])([H:120])([H:121])[H:122].[H][S:10][C:11]([C:12]([N:13]([C:14](=[O:15])[C:16]([C:17]([N:18]([C:19](=[O:20])[C@:21]([O:22][H:76])([C:23]([C:24]([H:77])([H:78])[H:79])([C:25]([H:80])([H:81])[H:82])[C:26]([O:27][P:28](=[O:29])([O:30][H:83])[O:31][P:32](=[O:33])([O:34][H:84])[O:35][C:36]([C@@:37]1([H:85])[O:38][C@:39]([N:40]2:[C:41]([H:86]):[N:42]:[C:43]3:[C:44]([N:45]([H:87])[H:88]):[N:46]:[C:47]([H:89]):[N:48]:[C:49]:2:3)([H:90])[C@@:50]([O:51][H:91])([H:92])[C@@:52]1([O:53][P:54](=[O:55])([O:56][H:93])[O:57][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]