EVODEX.1-P2213 - Partial Reaction

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: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]

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-E554 - 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].[#8:55](-[H:113])-[H]>>[#6:3]-[#6:4](-[#6:5](=[#8:6])-[#8:55]-[H:113])(-[#6:60](-[#6:59])(-[#8:61]-[H])-[#6:62]=[#8:63])-[H:100]

EVODEX.1-C119 - 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]-[#6:10]-[#6:9]-[H])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#6:66]=[#8:67].[H]-[#8:60]>>[H]-[#8:67]-[#6@:66]-[#6@:9]-[#6:10]-[#8:60]

EVODEX.1-N439 - 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]-[#6:10](-[#6:9](-[H])(-[#6:8])-[H:106])=[#8:11])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#6:65]-[#6:66](=[#8:67])-[#6:68].[H]-[#8:60]-[H:131]>>[H]-[#8:67]-[#6@:66](-[#6@:9](-[#6:8])(-[#6:10](=[#8:11])-[#8:60]-[H:131])-[H:106])(-[#6:65])-[#6:68]

EVODEX.1-Em486 - Reaction Operator Em

[#6]-[#16]-[#6:10](-[#6:9](-[H])-[#6:8])=[#8:11].[#6:65]-[#6:66](=[#8:67])-[#6:68]=[#8:69].[H]-[#8:60]>>[H]-[#8:67]-[#6:66](-[#6:9](-[#6:8])-[#6:10](=[#8:11])-[#8:60])(-[#6:65])-[#6:68]=[#8:69]

EVODEX.1-Cm143 - Reaction Operator Cm

[#16]-[#6:10]-[#6:9]-[H].[#6:66]=[#8:67].[H]-[#8:60]>>[H]-[#8:67]-[#6:66]-[#6:9]-[#6:10]-[#8:60]

EVODEX.1-Nm437 - Reaction Operator Nm

[#6]-[#16]-[#6:10](-[#6:9](-[H])-[#6:8])=[#8:11].[#6:65]-[#6:66](=[#8:67])-[#6:68].[H]-[#8:60]>>[H]-[#8:67]-[#6:66](-[#6:9](-[#6:8])-[#6:10](=[#8:11])-[#8:60])(-[#6:65])-[#6:68]

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]