EVODEX.1-P1756

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[C:1]([C:2]([C:3]([H:65])([H:66])[H:67])([C:4]([O:5][P:6](=[O:7])([O:8][H:68])[O:9][P:10](=[O:11])([O:12][H:69])[O:13][C:14]([C@@:15]1([H:70])[O:16][C@:17]([N:18]2:[C:19]([H:71]):[N:20]:[C:21]3:[C:22]([N:23]([H:72])[H:73]):[N:24]:[C:25]([H:74]):[N:26]:[C:27]:2:3)([H:75])[C@@:28]([O:29][H:76])([H:77])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:78])[O:35][H:79])[H:80])([H:81])[H:82])([H:83])[H:84])[C@@:36]([O:37][H:85])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:49](=[O:50])[C:51]([C:52]([C:53]([C:54]([C:55]([C:56](=[O:57])[O:58][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:99])[H:100])[H:101])([H:102])[H:103])([H:104])[H:105])[H:106])[H:107])([H:108])([H:109])[H:110].[H][O:64][C:62]([C@:60]([C:59]([H:115])([H:116])[H:117])([N:61]([H:111])[H:112])[H:114])=[O:63]>>[C:49](=[O:50])([C:51]([C:52]([C:53]([C:54]([C:55]([C:56](=[O:57])[O:58][H:86])([H:87])[H:88])([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])[C:60]([C:59]([H:115])([H:116])[H:117])([N:61]([H:111])[H:112])[H:114].[C:62](=[O:63])=[O:64].[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:108])([H:109])[H:110])([C:3]([H:65])([H:66])[H:67])[C:4]([O:5][P:6](=[O:7])([O:8][H:68])[O:9][P:10](=[O:11])([O:12][H:69])[O:13][C:14]([C@@:15]1([H:70])[O:16][C@:17]([N:18]2:[C:19]([H:71]):[N:20]:[C:21]3:[C:22]([N:23]([H:72])[H:73]):[N:24]:[C:25]([H:74]):[N:26]:[C:27]:2:3)([H:75])[C@@:28]([O:29][H:76])([H:77])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:78])[O:35][H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([O:37][H:85])[H:107])=[O:39])[H:106])([H:104])[H:105])([H:102])[H:103])=[O:44])[H:101])([H:99])[H:100])([H:97])[H:98]

Derived Operators

EVODEX.1-F7 - Elemental Balance

EVODEX.1-M1 - Mass Difference

0.0

EVODEX.1-E303 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:11]-[#6:12](=[#8:13])-[#16:14]-[#6:15].[#7:62]-[#6@@:63](-[#6:64])(-[#6:66](=[#8:67])-[#8:68]-[H])-[H:131]>>[#6:66](=[#8:67])=[#8:68].[#6:11]-[#6:12](=[#8:13])-[#6:63](-[#7:62])(-[#6:64])-[H:131].[#16:14](-[#6:15])-[H]

EVODEX.1-C116 - Reaction Operator C

Reaction Operator C SMIRKS

[#6:12]-[#16:14].[H]-[#8:68]-[#6:66]-[#6@@:63]>>[#6:66]=[#8:68].[#6:12]-[#6:63].[H]-[#16:14]

EVODEX.1-N376 - Reaction Operator N

Reaction Operator N SMIRKS

[#6:11]-[#6:12](=[#8:13])-[#16:14]-[#6:15].[H]-[#8:68]-[#6:66](-[#6@@:63](-[#7:62])(-[#6:64])-[H:131])=[#8:67]>>[#6:66](=[#8:67])=[#8:68].[#6:11]-[#6:12](=[#8:13])-[#6:63](-[#7:62])(-[#6:64])-[H:131].[H]-[#16:14]-[#6:15]

EVODEX.1-Em458 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:11]-[#6:12](=[#8:13])-[#16:14]-[#6:15].[H]-[#8:68]-[#6:66](-[#6:63](-[#7:62])-[#6:64])=[#8:67]>>[#6:66](=[#8:67])=[#8:68].[#6:11]-[#6:12](=[#8:13])-[#6:63](-[#7:62])-[#6:64].[H]-[#16:14]-[#6:15]

EVODEX.1-Cm139 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#6:12]-[#16:14].[H]-[#8:68]-[#6:66]-[#6:63]>>[#6:66]=[#8:68].[#6:12]-[#6:63].[H]-[#16:14]

EVODEX.1-Nm411 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6:11]-[#6:12](=[#8:13])-[#16:14]-[#6:15].[H]-[#8:68]-[#6:66](-[#6:63](-[#7:62])-[#6:64])=[#8:67]>>[#6:66](=[#8:67])=[#8:68].[#6:11]-[#6:12](=[#8:13])-[#6:63](-[#7:62])-[#6:64].[H]-[#16:14]-[#6:15]

Source Full Reactions

EVODEX.1-R2359

Full Reaction Rendering

[C:1]([C:2]([C:3]([H:65])([H:66])[H:67])([C:4]([O:5][P:6](=[O:7])([O:8][H:68])[O:9][P:10](=[O:11])([O:12][H:69])[O:13][C:14]([C@@:15]1([H:70])[O:16][C@:17]([N:18]2:[C:19]([H:71]):[N:20]:[C:21]3:[C:22]([N:23]([H:72])[H:73]):[N:24]:[C:25]([H:74]):[N:26]:[C:27]:2:3)([H:75])[C@@:28]([O:29][H:76])([H:77])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:78])[O:35][H:79])[H:80])([H:81])[H:82])([H:83])[H:84])[C@@:36]([O:37][H:85])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:49](=[O:50])[C:51]([C:52]([C:53]([C:54]([C:55]([C:56](=[O:57])[O:58][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:99])[H:100])[H:101])([H:102])[H:103])([H:104])[H:105])[H:106])[H:107])([H:108])([H:109])[H:110].[H][O:64][C:62]([C@:60]([C:59]([H:115])([H:116])[H:117])([N:61]([H:111])[H:112])[H:114])=[O:63]>>[C:49](=[O:50])([C:51]([C:52]([C:53]([C:54]([C:55]([C:56](=[O:57])[O:58][H:86])([H:87])[H:88])([H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])[C:60]([C:59]([H:115])([H:116])[H:117])([N:61]([H:111])[H:112])[H:114].[C:62](=[O:63])=[O:64].[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:108])([H:109])[H:110])([C:3]([H:65])([H:66])[H:67])[C:4]([O:5][P:6](=[O:7])([O:8][H:68])[O:9][P:10](=[O:11])([O:12][H:69])[O:13][C:14]([C@@:15]1([H:70])[O:16][C@:17]([N:18]2:[C:19]([H:71]):[N:20]:[C:21]3:[C:22]([N:23]([H:72])[H:73]):[N:24]:[C:25]([H:74]):[N:26]:[C:27]:2:3)([H:75])[C@@:28]([O:29][H:76])([H:77])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:78])[O:35][H:79])[H:80])([H:81])[H:82])([H:83])[H:84])([O:37][H:85])[H:107])=[O:39])[H:106])([H:104])[H:105])([H:102])[H:103])=[O:44])[H:101])([H:99])[H:100])([H:97])[H:98]