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:9]([C:8](=[C:7]([C:6]2:[C:5]([H:75]):[C:4]([H:74]):[C:3]([O:2][C:1]([H:117])([H:118])[H:119]):[C:60]([O:61][C:62]([H:114])([H:115])[H:116]):[C:59]:2[H:113])[H:112])[H:111])=[O:10])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(O[H]):C:1N([H])[C:9]([C:8](=[C:7]([C:6]1:[C:5]([H:75]):[C:4]([H:74]):[C:3]([O:2][C:1]([H:117])([H:118])[H:119]):[C:60]([O:61][C:62]([H:114])([H:115])[H:116]):[C:59]:1[H:113])[H:112])[H:111])=[O:10]
Derived Operators
EVODEX.1-F323 - Elemental Balance
| P | -3 |
| O | -13 |
| C | -14 |
| S | -1 |
| N | -6 |
| H | -29 |
EVODEX.1-M333 - Mass Difference
-614.0728700000001
EVODEX.1-E1105 - 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](-[#8]-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[#6](=[#8])-[#8]-[H])-[H]
EVODEX.1-C293 - 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]-[#6:49])-[#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](-[#8]-[H]):[#6]:1-[#7](-[H])-[#6:49]
EVODEX.1-N332 - 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]-[#6:49](=[#8:50])-[#6:51])-[#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](-[#8]-[H]):[#6]:1-[#7](-[H])-[#6:49](=[#8:50])-[#6:51]
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-R2064
[C:1]([O:2][C:3]1:[C:4]([H:74]):[C:5]([H:75]):[C:6]([C:7](=[C:8]([C:9](=[O:10])[S:11][C:12]([C:13]([N:14]([C:15](=[O:16])[C:17]([C:18]([N:19]([C:20](=[O:21])[C@:22]([O:23][H:76])([C:24]([C:25]([H:77])([H:78])[H:79])([C:26]([H:80])([H:81])[H:82])[C:27]([O:28][P:29](=[O:30])([O:31][H:83])[O:32][P:33](=[O:34])([O:35][H:84])[O:36][C:37]([C@@:38]2([H:85])[O:39][C@:40]([N:41]3:[C:42]([H:86]):[N:43]:[C:44]4:[C:45]([N:46]([H:87])[H:88]):[N:47]:[C:48]([H:89]):[N:49]:[C:50]:3:4)([H:90])[C@@:51]([O:52][H:91])([H:92])[C@@:53]2([O:54][P:55](=[O:56])([O:57][H:93])[O:58][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:59]([H:113]):[C:60]:1[O:61][C:62]([H:114])([H:115])[H:116])([H:117])([H:118])[H:119].[H][N:63]([C:64]1:[C:65]([O:66][H:120]):[C:67]([H:121]):[C:68]([H:122]):[C:69]([H:123]):[C:70]:1[C:71](=[O:72])[O:73][H:124])[H:125]>>[C:1]([O:2][C:3]1:[C:4]([H:74]):[C:5]([H:75]):[C:6]([C:7](=[C:8]([C:9](=[O:10])[N:63]([C:64]2:[C:65]([O:66][H:120]):[C:67]([H:121]):[C:68]([H:122]):[C:69]([H:123]):[C:70]:2[C:71](=[O:72])[O:73][H:124])[H:125])[H:111])[H:112]):[C:59]([H:113]):[C:60]:1[O:61][C:62]([H:114])([H:115])[H:116])([H:117])([H:118])[H:119].[H][S:11][C:12]([C:13]([N:14]([C:15](=[O:16])[C:17]([C:18]([N:19]([C:20](=[O:21])[C@:22]([O:23][H:76])([C:24]([C:25]([H:77])([H:78])[H:79])([C:26]([H:80])([H:81])[H:82])[C:27]([O:28][P:29](=[O:30])([O:31][H:83])[O:32][P:33](=[O:34])([O:35][H:84])[O:36][C:37]([C@@:38]1([H:85])[O:39][C@:40]([N:41]2:[C:42]([H:86]):[N:43]:[C:44]3:[C:45]([N:46]([H:87])[H:88]):[N:47]:[C:48]([H:89]):[N:49]:[C:50]:2:3)([H:90])[C@@:51]([O:52][H:91])([H:92])[C@@:53]1([O:54][P:55](=[O:56])([O:57][H:93])[O:58][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]