EVODEX.1-P4171

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

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

Derived Operators

EVODEX.1-F7 - Elemental Balance

EVODEX.1-M1 - Mass Difference

0.0

EVODEX.1-E177 - Reaction Operator E

Reaction Operator E SMIRKS

[#7:6](-[#6@@:5])(-[#6:7](=[#8:8])-[#8:9])-[H:28].[#8:20](-[H:38])-[H]>>[#6:7](=[#8:8])(-[#8:9])-[#8:20]-[H:38].[#7:6](-[#6@@:5])(-[H:28])-[H]

EVODEX.1-C77 - Reaction Operator C

Reaction Operator C SMIRKS

[#6:5]-[#7:6]-[#6:7].[H]-[#8:56]>>[H]-[#7:6]-[#6@:5].[#6:7]-[#8:56]

EVODEX.1-N1243 - Reaction Operator N

Reaction Operator N SMIRKS

[#6:7]-[#6@:8](-[#7:9](-[#6:10](=[#8:11])-[#8:12])-[H:43])(-[#6:20])-[H:50].[H]-[#8:33]-[H:59]>>[#6:10](=[#8:11])(-[#8:12])-[#8:33]-[H:59].[H]-[#7:9](-[#6@@:8](-[#6:7])(-[#6:20])-[H:50])-[H:43]

EVODEX.1-Em618 - Reaction Operator Em

Reaction Operator Em SMIRKS

[#6:16]-[#7:18]-[#6:19](=[#8:20])-[#8:21].[H]-[#8:29]>>[#6:19](=[#8:20])(-[#8:21])-[#8:29].[H]-[#7:18]-[#6:16]

EVODEX.1-Cm24 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#7:23]-[#6:24].[H]-[#8:1]>>[H]-[#7:23].[#8:1]-[#6:24]

EVODEX.1-Nm553 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6:16]-[#7:18]-[#6:19](=[#8:20])-[#8:21].[H]-[#8:29]>>[#6:19](=[#8:20])(-[#8:21])-[#8:29].[H]-[#7:18]-[#6:16]

Source Full Reactions

EVODEX.1-R5009

Full Reaction Rendering

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