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:49](=[O:50])[C:51]([H])([C:52]2:[C:53]([H:89]):[C:54]([H:90]):[C:55]([H:91]):[C:56]([H:92]):[C:57]:2[H:93])[H:94])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[O:59]=[C:60]([O:61][H:110])[C:62]([C:63](=[O:64])[C:65](=[O:66])[O:67][H:111])([H:112])[H:113]>>[H]O[C:49](=[O:50])[C:51]([C:52]1:[C:53]([H:89]):[C:54]([H:90]):[C:55]([H:91]):[C:56]([H:92]):[C:57]:1[H:93])([C:63]([C:62]([C:60](=[O:59])[O:61][H:110])([H:112])[H:113])([O:64][H])[C:65](=[O:66])[O:67][H:111])[H:94]
Derived Operators
EVODEX.1-F300 - Elemental Balance
| P | -3 |
| O | -15 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -34 |
EVODEX.1-M51 - Mass Difference
-749.10492
EVODEX.1-E1070 - Reaction Operator E
[#6:3]-[#6:4](-[#6:5](=[#8:6])-[#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])(-[H:100])-[H].[#6:59]-[#6:60](=[#8:61])-[#6:62]=[#8:63]>>[#6:3]-[#6:4](-[#6:5](=[#8:6])-[#8]-[H])(-[#6:60](-[#6:59])(-[#8:61]-[H])-[#6:62]=[#8:63])-[H:100]
EVODEX.1-C121 - 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]-[#6:5]-[#6:4]-[H])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#6:60]=[#8:61]>>[H]-[#8]-[#6:5]-[#6:4]-[#6:60]-[#8:61]-[H]
EVODEX.1-N438 - 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]-[#6:5](-[#6:4](-[H])(-[#6:3])-[H:100])=[#8:6])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#6:59]-[#6:60](=[#8:61])-[#6:62]>>[H]-[#8]-[#6:5](-[#6:4](-[#6:3])(-[#6:60](-[#6:59])(-[#8:61]-[H])-[#6:62])-[H:100])=[#8:6]
EVODEX.1-Em485 - Reaction Operator Em
[#6]-[#16]-[#6:5](-[#6:4](-[H])-[#6:3])=[#8:6].[#6:59]-[#6:60](=[#8:61])-[#6:62]=[#8:63]>>[H]-[#8]-[#6:5](-[#6:4](-[#6:3])-[#6:60](-[#6:59])(-[#8:61]-[H])-[#6:62]=[#8:63])=[#8:6]
EVODEX.1-Cm145 - Reaction Operator Cm
[#16]-[#6:5]-[#6:4]-[H].[#6:60]=[#8:61]>>[#8]-[#6:5]-[#6:4]-[#6:60]-[#8:61]-[H]
EVODEX.1-Nm436 - Reaction Operator Nm
[#6]-[#16]-[#6:5](-[#6:4](-[H])-[#6:3])=[#8:6].[#6:59]-[#6:60](=[#8:61])-[#6:62]>>[H]-[#8]-[#6:5](-[#6:4](-[#6:3])-[#6:60](-[#6:59])(-[#8:61]-[H])-[#6:62])=[#8:6]
Source Full Reactions
EVODEX.1-R2944
[H][C:51]([C:49]([S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:107])([H:108])[H:109])([C:3]([H:68])([H:69])[H:70])[C:4]([O:5][P:6](=[O:7])([O:8][H:71])[O:9][P:10](=[O:11])([O:12][H:72])[O:13][C:14]([C@@:15]1([H:73])[O:16][C@:17]([N:18]2:[C:19]([H:74]):[N:20]:[C:21]3:[C:22]([N:23]([H:75])[H:76]):[N:24]:[C:25]([H:77]):[N:26]:[C:27]:2:3)([H:78])[C@@:28]([O:29][H:79])([H:80])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:81])[O:35][H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([O:37][H:88])[H:106])=[O:39])[H:105])([H:103])[H:104])([H:101])[H:102])=[O:44])[H:100])([H:98])[H:99])([H:96])[H:97])=[O:50])([C:52]1:[C:53]([H:89]):[C:54]([H:90]):[C:55]([H:91]):[C:56]([H:92]):[C:57]:1[H:93])[H:94].[O:59]=[C:60]([O:61][H:110])[C:62]([C:63](=[O:64])[C:65](=[O:66])[O:67][H:111])([H:112])[H:113].[H][O:58][H:114]>>[H][O:64][C:63]([C:51]([C:49](=[O:50])[O:58][H:114])([C:52]1:[C:53]([H:89]):[C:54]([H:90]):[C:55]([H:91]):[C:56]([H:92]):[C:57]:1[H:93])[H:94])([C:62]([C:60](=[O:59])[O:61][H:110])([H:112])[H:113])[C:65](=[O:66])[O:67][H:111].[H][S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:107])([H:108])[H:109])([C:3]([H:68])([H:69])[H:70])[C:4]([O:5][P:6](=[O:7])([O:8][H:71])[O:9][P:10](=[O:11])([O:12][H:72])[O:13][C:14]([C@@:15]1([H:73])[O:16][C@:17]([N:18]2:[C:19]([H:74]):[N:20]:[C:21]3:[C:22]([N:23]([H:75])[H:76]):[N:24]:[C:25]([H:77]):[N:26]:[C:27]:2:3)([H:78])[C@@:28]([O:29][H:79])([H:80])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:81])[O:35][H:82])[H:83])([H:84])[H:85])([H:86])[H:87])([O:37][H:88])[H:106])=[O:39])[H:105])([H:103])[H:104])([H:101])[H:102])=[O:44])[H:100])([H:98])[H:99])([H:96])[H:97]