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:10]([C:9](=[C:8]([C:7]2:[C:6]([H:73]):[C:5]([H:72]):[C:4]([H:71]):[C:3]([O:2][C:1]([H:112])([H:113])[H:114]):[C:60]:2[H:111])[H:110])[H:109])=[O:11])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:10]([C:9](=[C:8]([C:7]1:[C:6]([H:73]):[C:5]([H:72]):[C:4]([H:71]):[C:3]([O:2][C:1]([H:112])([H:113])[H:114]):[C:60]:1[H:111])[H:110])[H:109])=[O:11]
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-R2069
[C:1]([O:2][C:3]1:[C:4]([H:71]):[C:5]([H:72]):[C:6]([H:73]):[C:7]([C:8](=[C:9]([C:10](=[O:11])[S:12][C:13]([C:14]([N:15]([C:16](=[O:17])[C:18]([C:19]([N:20]([C:21](=[O:22])[C@:23]([O:24][H:74])([C:25]([C:26]([H:75])([H:76])[H:77])([C:27]([H:78])([H:79])[H:80])[C:28]([O:29][P:30](=[O:31])([O:32][H:81])[O:33][P:34](=[O:35])([O:36][H:82])[O:37][C:38]([C@@:39]2([H:83])[O:40][C@:41]([N:42]3:[C:43]([H:84]):[N:44]:[C:45]4:[C:46]([N:47]([H:85])[H:86]):[N:48]:[C:49]([H:87]):[N:50]:[C:51]:3:4)([H:88])[C@@:52]([O:53][H:89])([H:90])[C@@:54]2([O:55][P:56](=[O:57])([O:58][H:91])[O:59][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]):[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]([H:73]):[C:7]([C:8](=[C:9]([C:10](=[O:11])[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:109])[H:110]):[C:60]:1[H:111])([H:112])([H:113])[H:114].[H][S:12][C:13]([C:14]([N:15]([C:16](=[O:17])[C:18]([C:19]([N:20]([C:21](=[O:22])[C@:23]([O:24][H:74])([C:25]([C:26]([H:75])([H:76])[H:77])([C:27]([H:78])([H:79])[H:80])[C:28]([O:29][P:30](=[O:31])([O:32][H:81])[O:33][P:34](=[O:35])([O:36][H:82])[O:37][C:38]([C@@:39]1([H:83])[O:40][C@:41]([N:42]2:[C:43]([H:84]):[N:44]:[C:45]3:[C:46]([N:47]([H:85])[H:86]):[N:48]:[C:49]([H:87]):[N:50]:[C:51]:2:3)([H:88])[C@@:52]([O:53][H:89])([H:90])[C@@:54]1([O:55][P:56](=[O:57])([O:58][H:91])[O:59][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]