EVODEX Logo

EVODEX.1-P2085

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:79])([C:20]([C:21]([H:80])([H:81])[H:82])([C:22]([H:83])([H:84])[H:85])[C:23]([O:24][C:25](=[O:26])[C:27]([C:28]([H:86])([H:87])[H:88])([C:29]([H:89])([H:90])[H:91])[C:30]([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])([H:111])[H:112]>>[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:110])([H:111])[H:112])=[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:79])([C:20]([C:21]([H:80])([H:81])[H:82])([C:22]([H:83])([H:84])[H:85])[C:23]([O:24][C:25](=[O:26])[C:27]([C:28]([H:86])([H:87])[H:88])([C:29]([H:89])([H:90])[H:91])[C:30]([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]

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-R2841

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:79])([C:20]([C:21]([H:80])([H:81])[H:82])([C:22]([H:83])([H:84])[H:85])[C:23]([O:24][C:25](=[O:26])[C:27]([C:28]([H:86])([H:87])[H:88])([C:29]([H:89])([H:90])[H:91])[C:30]([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])([H:111])[H:112].[H][S:78][C:77]([C:76]([N:75]([C:73]([C:72]([C:71]([N:70]([C:68]([C@@:66]([C:32]([C:31]([H:146])([H:147])[H:148])([C:33]([H:113])([H:114])[H:115])[C:34]([O:35][P:36](=[O:37])([O:38][H:116])[O:39][P:40](=[O:41])([O:42][H:117])[O:43][C:44]([C@@:45]1([H:118])[O:46][C@:47]([N:48]2:[C:49]([H:119]):[N:50]:[C:51]3:[C:52]([N:53]([H:120])[H:121]):[N:54]:[C:55]([H:122]):[N:56]:[C:57]:2:3)([H:123])[C@@:58]([O:59][H:124])([H:125])[C@@:60]1([O:61][P:62](=[O:63])([O:64][H:126])[O:65][H:127])[H:128])([H:129])[H:130])([H:131])[H:132])([O:67][H:133])[H:145])=[O:69])[H:144])([H:142])[H:143])([H:140])[H:141])=[O:74])[H:139])([H:137])[H:138])([H:135])[H:136]>>[C:1]([C:2](=[O:3])[S:78][C:77]([C:76]([N:75]([C:73]([C:72]([C:71]([N:70]([C:68]([C@@:66]([C:32]([C:31]([H:146])([H:147])[H:148])([C:33]([H:113])([H:114])[H:115])[C:34]([O:35][P:36](=[O:37])([O:38][H:116])[O:39][P:40](=[O:41])([O:42][H:117])[O:43][C:44]([C@@:45]1([H:118])[O:46][C@:47]([N:48]2:[C:49]([H:119]):[N:50]:[C:51]3:[C:52]([N:53]([H:120])[H:121]):[N:54]:[C:55]([H:122]):[N:56]:[C:57]:2:3)([H:123])[C@@:58]([O:59][H:124])([H:125])[C@@:60]1([O:61][P:62](=[O:63])([O:64][H:126])[O:65][H:127])[H:128])([H:129])[H:130])([H:131])[H:132])([O:67][H:133])[H:145])=[O:69])[H:144])([H:142])[H:143])([H:140])[H:141])=[O:74])[H:139])([H:137])[H:138])([H:135])[H:136])([H:110])([H:111])[H:112].[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:79])([C:20]([C:21]([H:80])([H:81])[H:82])([C:22]([H:83])([H:84])[H:85])[C:23]([O:24][C:25](=[O:26])[C:27]([C:28]([H:86])([H:87])[H:88])([C:29]([H:89])([H:90])[H:91])[C:30]([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]