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EVODEX.1-P5103

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][N:44]([C@:43]([C:41]([N:40]([C@@:39]([C:38]([C:37]([C:36]([C:35]([N:34]([H:101])[H:102])([H:99])[H:100])([H:97])[H:98])([H:95])[H:96])([H:93])[H:94])([C:52](=[O:53])[N:54]([C:55]([C:56]([N:57]([C:58]1:[C:59]([H:81]):[C:60]([H:82]):[C:61]([N+:62](=[O:63])[O:64][H:83]):[C:65]([H:84]):[C:66]:1[N+:67](=[O:68])[O:69][H:85])[H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92])[H:80])=[O:42])([C:45]([C:46]1:[C:47]([H:72]):[C:48]([H:73]):[C:49]([H:74]):[C:50]([H:75]):[C:51]:1[H:76])([H:77])[H:78])[H:79])[H:70].[N:1](=[C:2]([N:3]([H:103])[H:104])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:105]):[C:16]([H:106]):[C:17]([O:18][H:107]):[C:19]([H:108]):[C:20]:1[H:109])([H:110])[H:111])([N:21]([C:22](=[O:23])[C:24]1:[C:25]([H:112]):[C:26]([H:113]):[C:27]([H:114]):[C:28]([H:115]):[C:29]:1[N:30]([H:116])[H:117])[H:118])[H:119])[H:120])([C:31](=[O:32])[O:33][H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])[H:129])[H:130]>>[N:1](=[C:2]([N:3]([H:103])[H:104])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:105]):[C:16]([H:106]):[C:17]([O:18][H:107]):[C:19]([H:108]):[C:20]:1[H:109])([H:110])[H:111])([N:21]([C:22](=[O:23])[C:24]1:[C:25]([H:112]):[C:26]([H:113]):[C:27]([H:114]):[C:28]([H:115]):[C:29]:1[N:30]([H:116])[H:117])[H:118])[H:119])[H:120])([C:31](=[O:32])[N:44]([C@:43]([C:41]([N:40]([C@@:39]([C:38]([C:37]([C:36]([C:35]([N:34]([H:101])[H:102])([H:99])[H:100])([H:97])[H:98])([H:95])[H:96])([H:93])[H:94])([C:52](=[O:53])[N:54]([C:55]([C:56]([N:57]([C:58]1:[C:59]([H:81]):[C:60]([H:82]):[C:61]([N+:62](=[O:63])[O:64][H:83]):[C:65]([H:84]):[C:66]:1[N+:67](=[O:68])[O:69][H:85])[H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92])[H:80])=[O:42])([C:45]([C:46]1:[C:47]([H:72]):[C:48]([H:73]):[C:49]([H:74]):[C:50]([H:75]):[C:51]:1[H:76])([H:77])[H:78])[H:79])[H:70])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])[H:129])[H:130].[H][O:33][H:121]

Derived Operators

EVODEX.1-F7 - Elemental Balance

EVODEX.1-M1 - Mass Difference

0.0

EVODEX.1-E316 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:38]-[#6@:39](-[#7:40]-[#6:41]-[#6@@:43](-[#7:44](-[H:70])-[H])(-[#6:45])-[H:79])(-[#6:52])-[H:92].[#6:31](-[#6@:8])(=[#8:32])-[#8:33]-[H:121]>>[#6:31](-[#6@:8])(=[#8:32])-[#7:44](-[#6@:43](-[#6:41]-[#7:40]-[#6@@:39](-[#6:38])(-[#6:52])-[H:92])(-[#6:45])-[H:79])-[H:70].[#8:33](-[H:121])-[H]

EVODEX.1-C10 - Reaction Operator C

Reaction Operator C SMIRKS

[#6:2]-[#8:4].[H]-[#7:19]>>[#6:2]-[#7:19].[H]-[#8:4]

EVODEX.1-N14 - Reaction Operator N

Reaction Operator N SMIRKS

[#6:1]-[#6:2](=[#8:3])-[#8:4]-[H:22].[H]-[#7:19](-[#6:18])-[H:28]>>[#6:1]-[#6:2](=[#8:3])-[#7:19](-[#6:18])-[H:28].[H]-[#8:4]-[H:22]

EVODEX.1-Em54 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:1]-[#6:2](=[#8:3])-[#8:4].[H]-[#7:19]-[#6:18]>>[#6:1]-[#6:2](=[#8:3])-[#7:19]-[#6:18].[H]-[#8:4]

EVODEX.1-Cm34 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#6:2]-[#8:4].[H]-[#7:19]>>[#6:2]-[#7:19].[H]-[#8:4]

EVODEX.1-Nm61 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6:1]-[#6:2](=[#8:3])-[#8:4].[H]-[#7:19]-[#6:18]>>[#6:1]-[#6:2](=[#8:3])-[#7:19]-[#6:18].[H]-[#8:4]

Source Full Reactions

EVODEX.1-R5874

Full Reaction Rendering

[H][N:44]([C@:43]([C:41]([N:40]([C@@:39]([C:38]([C:37]([C:36]([C:35]([N:34]([H:101])[H:102])([H:99])[H:100])([H:97])[H:98])([H:95])[H:96])([H:93])[H:94])([C:52](=[O:53])[N:54]([C:55]([C:56]([N:57]([C:58]1:[C:59]([H:81]):[C:60]([H:82]):[C:61]([N+:62](=[O:63])[O:64][H:83]):[C:65]([H:84]):[C:66]:1[N+:67](=[O:68])[O:69][H:85])[H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92])[H:80])=[O:42])([C:45]([C:46]1:[C:47]([H:72]):[C:48]([H:73]):[C:49]([H:74]):[C:50]([H:75]):[C:51]:1[H:76])([H:77])[H:78])[H:79])[H:70].[N:1](=[C:2]([N:3]([H:103])[H:104])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:105]):[C:16]([H:106]):[C:17]([O:18][H:107]):[C:19]([H:108]):[C:20]:1[H:109])([H:110])[H:111])([N:21]([C:22](=[O:23])[C:24]1:[C:25]([H:112]):[C:26]([H:113]):[C:27]([H:114]):[C:28]([H:115]):[C:29]:1[N:30]([H:116])[H:117])[H:118])[H:119])[H:120])([C:31](=[O:32])[O:33][H:121])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])[H:129])[H:130]>>[N:1](=[C:2]([N:3]([H:103])[H:104])[N:4]([C:5]([C:6]([C:7]([C@:8]([N:9]([C:10](=[O:11])[C@:12]([C:13]([C:14]1:[C:15]([H:105]):[C:16]([H:106]):[C:17]([O:18][H:107]):[C:19]([H:108]):[C:20]:1[H:109])([H:110])[H:111])([N:21]([C:22](=[O:23])[C:24]1:[C:25]([H:112]):[C:26]([H:113]):[C:27]([H:114]):[C:28]([H:115]):[C:29]:1[N:30]([H:116])[H:117])[H:118])[H:119])[H:120])([C:31](=[O:32])[N:44]([C@:43]([C:41]([N:40]([C@@:39]([C:38]([C:37]([C:36]([C:35]([N:34]([H:101])[H:102])([H:99])[H:100])([H:97])[H:98])([H:95])[H:96])([H:93])[H:94])([C:52](=[O:53])[N:54]([C:55]([C:56]([N:57]([C:58]1:[C:59]([H:81]):[C:60]([H:82]):[C:61]([N+:62](=[O:63])[O:64][H:83]):[C:65]([H:84]):[C:66]:1[N+:67](=[O:68])[O:69][H:85])[H:86])([H:87])[H:88])([H:89])[H:90])[H:91])[H:92])[H:80])=[O:42])([C:45]([C:46]1:[C:47]([H:72]):[C:48]([H:73]):[C:49]([H:74]):[C:50]([H:75]):[C:51]:1[H:76])([H:77])[H:78])[H:79])[H:70])[H:122])([H:123])[H:124])([H:125])[H:126])([H:127])[H:128])[H:129])[H:130].[H][O:33][H:121]