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:72]):[C:4]([H:71]):[C:3]([O:2][C:1]([H:112])([H:113])[H:114]):[C:60]([H:111]):[C:59]:2[H:110])[H:109])[H:108])=[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([H]):C:1N([H])[C:9]([C:8](=[C:7]([C:6]1:[C:5]([H:72]):[C:4]([H:71]):[C:3]([O:2][C:1]([H:112])([H:113])[H:114]):[C:60]([H:111]):[C:59]:1[H:110])[H:109])[H:108])=[O:10]
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-R2071
[C:1]([O:2][C:3]1:[C:4]([H:71]):[C:5]([H:72]):[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:73])([C:24]([C:25]([H:74])([H:75])[H:76])([C:26]([H:77])([H:78])[H:79])[C:27]([O:28][P:29](=[O:30])([O:31][H:80])[O:32][P:33](=[O:34])([O:35][H:81])[O:36][C:37]([C@@:38]2([H:82])[O:39][C@:40]([N:41]3:[C:42]([H:83]):[N:43]:[C:44]4:[C:45]([N:46]([H:84])[H:85]):[N:47]:[C:48]([H:86]):[N:49]:[C:50]:3:4)([H:87])[C@@:51]([O:52][H:88])([H:89])[C@@:53]2([O:54][P:55](=[O:56])([O:57][H:90])[O:58][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]):[C:59]([H:110]):[C:60]:1[H:111])([H:112])([H:113])[H:114].[H][N:61]([C:62]1:[C:63]([H:115]):[C:64]([H:116]):[C:65]([H:117]):[C:66]([H:118]):[C:67]:1[C:68](=[O:69])[O:70][H:119])[H:120]>>[C:1]([O:2][C:3]1:[C:4]([H:71]):[C:5]([H:72]):[C:6]([C:7](=[C:8]([C:9](=[O:10])[N:61]([C:62]2:[C:63]([H:115]):[C:64]([H:116]):[C:65]([H:117]):[C:66]([H:118]):[C:67]:2[C:68](=[O:69])[O:70][H:119])[H:120])[H:108])[H:109]):[C:59]([H:110]):[C:60]:1[H:111])([H:112])([H:113])[H:114].[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:73])([C:24]([C:25]([H:74])([H:75])[H:76])([C:26]([H:77])([H:78])[H:79])[C:27]([O:28][P:29](=[O:30])([O:31][H:80])[O:32][P:33](=[O:34])([O:35][H:81])[O:36][C:37]([C@@:38]1([H:82])[O:39][C@:40]([N:41]2:[C:42]([H:83]):[N:43]:[C:44]3:[C:45]([N:46]([H:84])[H:85]):[N:47]:[C:48]([H:86]):[N:49]:[C:50]:2:3)([H:87])[C@@:51]([O:52][H:88])([H:89])[C@@:53]1([O:54][P:55](=[O:56])([O:57][H:90])[O:58][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]