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]([C:5]([C:4]([C:3]([C:2]([C:1]([H:109])([H:110])[H:111])([H:107])[H:108])([H:105])[H:106])([H:103])[H:104])([H:101])[H:102])([H:99])[H:100])([H:97])[H:98])([H:95])[H:96])=[O:10])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:59][H:112]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9](=[O:10])[O:59][H:112])([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]
Derived Operators
EVODEX.1-F49 - Elemental Balance
| P | -3 |
| O | -16 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -36 |
EVODEX.1-M7 - Mass Difference
-767.1154799999999
EVODEX.1-E538 - Reaction Operator E
[#6](-[#6](-[#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])-[#6@@](-[#8]-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](-[#16]-[#6:49](=[#8:50])-[#6:51])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#8:55](-[H:99])-[H]>>[#6:49](=[#8:50])(-[#6:51])-[#8:55]-[H:99]
EVODEX.1-C5 - 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]-[#8:61]>>[#6:49]-[#8:61]
EVODEX.1-N654 - 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]-[#8:61]-[H:105]>>[#6:49](=[#8:50])(-[#6:51])-[#8:61]-[H:105]
EVODEX.1-Em616 - Reaction Operator Em
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[H]-[#8:61]>>[#6:49](=[#8:50])(-[#6:51])-[#8:61]
EVODEX.1-Nm551 - Reaction Operator Nm
[#6]-[#16]-[#6:49](=[#8:50])-[#6:51].[H]-[#8:61]>>[#6:49](=[#8:50])(-[#6:51])-[#8:61]
Source Full Reactions
EVODEX.1-R4994
[C:1]([C:2]([C:3]([C:4]([C:5]([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:60])([C:24]([C:25]([H:61])([H:62])[H:63])([C:26]([H:64])([H:65])[H:66])[C:27]([O:28][P:29](=[O:30])([O:31][H:67])[O:32][P:33](=[O:34])([O:35][H:68])[O:36][C:37]([C@@:38]1([H:69])[O:39][C@:40]([N:41]2:[C:42]([H:70]):[N:43]:[C:44]3:[C:45]([N:46]([H:71])[H:72]):[N:47]:[C:48]([H:73]):[N:49]:[C:50]:2:3)([H:74])[C@@:51]([O:52][H:75])([H:76])[C@@:53]1([O:54][P:55](=[O:56])([O:57][H:77])[O:58][H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:84])[H:85])([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[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][O:59][H:112]>>[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9](=[O:10])[O:59][H:112])([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][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:60])([C:24]([C:25]([H:61])([H:62])[H:63])([C:26]([H:64])([H:65])[H:66])[C:27]([O:28][P:29](=[O:30])([O:31][H:67])[O:32][P:33](=[O:34])([O:35][H:68])[O:36][C:37]([C@@:38]1([H:69])[O:39][C@:40]([N:41]2:[C:42]([H:70]):[N:43]:[C:44]3:[C:45]([N:46]([H:71])[H:72]):[N:47]:[C:48]([H:73]):[N:49]:[C:50]:2:3)([H:74])[C@@:51]([O:52][H:75])([H:76])[C@@:53]1([O:54][P:55](=[O:56])([O:57][H:77])[O:58][H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:84])[H:85])([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94]