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EVODEX.1-P2078

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[S:7][C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C:18]([O:19][H:73])([C:20]([C:21]([H:74])([H:75])[H:76])([C:22]([H:77])([H:78])[H:79])[C:23]([O:24][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]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:2]([C:1]([H:96])([H:97])[H:98])=[O:3])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][C:4]([C:5](=[O:6])[S:7][C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C:18]([O:19][H:73])([C:20]([C:21]([H:74])([H:75])[H:76])([C:22]([H:77])([H:78])[H:79])[C:23]([O:24][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]

Derived Operators

EVODEX.1-F117 - Elemental Balance

P3
O16
C21
S1
N7
H36

EVODEX.1-M20 - Mass Difference

767.1154799999999

EVODEX.1-E740 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:50]-[#6:51](=[#8:52])-[#6:53](-[#6:54])(-[H:175])-[H:176]>>[#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]-[#6:51](-[#6:50])=[#8:52])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#6:53](-[#6:54])(-[H:175])(-[H:176])-[H]

EVODEX.1-C114 - Reaction Operator C

Reaction Operator C SMIRKS

[#6:2]-[#6:4]>>[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]-[#6:2])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#6:4]

EVODEX.1-N342 - Reaction Operator N

Reaction Operator N SMIRKS

[#6:1]-[#6:2](=[#8:3])-[#6:4](-[#6:5])(-[H:108])-[H:109]>>[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]-[#6:2](-[#6:1])=[#8:3])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#6:4](-[#6:5])(-[H:108])-[H:109]

EVODEX.1-Em441 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:1]-[#6:2](=[#8:3])-[#6:4]-[#6:5]>>[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#6:4]-[#6:5]

EVODEX.1-Cm135 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#6:2]-[#6:4]>>[#16]-[#6:2].[H]-[#6:4]

EVODEX.1-Nm394 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6:1]-[#6:2](=[#8:3])-[#6:4]-[#6:5]>>[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#6:4]-[#6:5]

Source Full Reactions

EVODEX.1-R2835

Full Reaction Rendering

[C:1]([C:2](=[O:3])[C:4]([C:5](=[O:6])[S:7][C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C:18]([O:19][H:73])([C:20]([C:21]([H:74])([H:75])[H:76])([C:22]([H:77])([H:78])[H:79])[C:23]([O:24][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][S:72][C:71]([C:70]([N:69]([C:67]([C:66]([C:65]([N:64]([C:62]([C@@:60]([C:26]([C:25]([H:132])([H:133])[H:134])([C:27]([H:99])([H:100])[H:101])[C:28]([O:29][P:30](=[O:31])([O:32][H:102])[O:33][P:34](=[O:35])([O:36][H:103])[O:37][C:38]([C@@:39]1([H:104])[O:40][C@:41]([N:42]2:[C:43]([H:105]):[N:44]:[C:45]3:[C:46]([N:47]([H:106])[H:107]):[N:48]:[C:49]([H:108]):[N:50]:[C:51]:2:3)([H:109])[C@@:52]([O:53][H:110])([H:111])[C@@:54]1([O:55][P:56](=[O:57])([O:58][H:112])[O:59][H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([O:61][H:119])[H:131])=[O:63])[H:130])([H:128])[H:129])([H:126])[H:127])=[O:68])[H:125])([H:123])[H:124])([H:121])[H:122]>>[C:1]([C:2](=[O:3])[S:72][C:71]([C:70]([N:69]([C:67]([C:66]([C:65]([N:64]([C:62]([C@@:60]([C:26]([C:25]([H:132])([H:133])[H:134])([C:27]([H:99])([H:100])[H:101])[C:28]([O:29][P:30](=[O:31])([O:32][H:102])[O:33][P:34](=[O:35])([O:36][H:103])[O:37][C:38]([C@@:39]1([H:104])[O:40][C@:41]([N:42]2:[C:43]([H:105]):[N:44]:[C:45]3:[C:46]([N:47]([H:106])[H:107]):[N:48]:[C:49]([H:108]):[N:50]:[C:51]:2:3)([H:109])[C@@:52]([O:53][H:110])([H:111])[C@@:54]1([O:55][P:56](=[O:57])([O:58][H:112])[O:59][H:113])[H:114])([H:115])[H:116])([H:117])[H:118])([O:61][H:119])[H:131])=[O:63])[H:130])([H:128])[H:129])([H:126])[H:127])=[O:68])[H:125])([H:123])[H:124])([H:121])[H:122])([H:96])([H:97])[H:98].[H][C:4]([C:5](=[O:6])[S:7][C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C:18]([O:19][H:73])([C:20]([C:21]([H:74])([H:75])[H:76])([C:22]([H:77])([H:78])[H:79])[C:23]([O:24][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]