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EVODEX.1-P115

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

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

Derived Operators

EVODEX.1-F7 - Elemental Balance

EVODEX.1-M1 - Mass Difference

0.0

EVODEX.1-E324 - Reaction Operator E

Reaction Operator E SMIRKS

[#8:26](-[#6@:25](-[#6@:23])(-[H])-[#6@@:27])-[H].[#8:1]=[#6:2]1-[#6:3]=[#6:4]-[#6:5](=[#7:6]-[#6:7])-[#6:16]=[#6:17]-1>>[#6:25](-[#6@:23])(=[#8:26])-[#6@@:27].[#8:1](-[#6:2]1:[#6:3]:[#6:4]:[#6:5](-[#7:6](-[#6:7])-[H]):[#6:16]:[#6:17]:1)-[H]

EVODEX.1-C1181 - Reaction Operator C

Reaction Operator C SMIRKS

([H]-[#6@@:24](-[#8:25]-[H])-[#6@@:22].[#6@@:20]-[#6@@:27]-[#6@:29].[#6@:14]-[#6@@:32]).([#8:34].[#7:39])>>([#6:24](-[#6@:22])=[#8:25].[#6@@:14]-[#6@:32].[#6@:20]-[#6@:27]-[#6@@:29]).([H]-[#8:34].[#7:39]-[H])

EVODEX.1-N1463 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6@@:24]1(-[#8:25]-[H])-[#6@@:22](-[#8:23])(-[H:75])-[#6:21]-[#6@@:20](-[H:71])(-[#6:18])-[#6@:27](-[#6@@:29]2(-[#6:16]-[#6@:14](-[#8:15])(-[#6:13])-[#6@:32](-[#6@@:11])(-[#6:33])-[#6:31]-[#6:30]-2)-[H:83])(-[#6:28])-[#6:26]-1.([#8:34]=[#6:35].[#6:38]=[#7:39]-[#6:40])>>[#6:13]-[#6@@:14]1(-[#8:15])-[#6:16]-[#6@:29](-[#6@@:27]2(-[#6@@:20](-[#6:18])(-[H:71])-[#6:21]-[#6@:22](-[#8:23])(-[H:75])-[#6:24](=[#8:25])-[#6:26]-2)-[#6:28])(-[H:83])-[#6:30]-[#6:31]-[#6@@:32]-1(-[#6@@:11])-[#6:33].([H]-[#8:34]-[#6:35].[#6:38]-[#7:39](-[H])-[#6:40])

EVODEX.1-Em182 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#6:37](-[#8:38]-[H])(-[#6:28])-[#6:35].[#8:1]=[#6:2]1-[#6:3]=[#6:4]-[#6:5](=[#7:6]-[#6:7])-[#6:16]=[#6:17]-1>>[#6:28]-[#6:37](-[#6:35])=[#8:38].[H]-[#8:1]-[#6:2]1:[#6:3]:[#6:4]:[#6:5](-[#7:6](-[H])-[#6:7]):[#6:16]:[#6:17]:1

EVODEX.1-Cm75 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#6:6]-[#8:7]-[H].([#8:14].[#7:19])>>[#6:6]=[#8:7].([H]-[#8:14].[#7:19]-[H])

EVODEX.1-Nm95 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

([#8:14]=[#6:15].[#6:18]=[#7:19]-[#6:20]).[H]-[#6:4](-[#6:2])(-[#8:5]-[H])-[#6:6]>>[#6:2]-[#6:4](=[#8:5])-[#6:6].([H]-[#8:14]-[#6:15].[#6:18]-[#7:19](-[H])-[#6:20])

Source Full Reactions

EVODEX.1-R151

Full Reaction Rendering

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