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EVODEX.1-P614

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C:16]([C:15]1([C:17]([H:39])([H:40])[H:41])[S:14][C@:13]2([H:35])[C@@:9]([N:8]([C:6]([C:5]([C:4](=[C:3]([C:2]([C:1]([H:51])([H:52])[H:53])([H:49])[H:50])[H:48])[H:47])([H:45])[H:46])=[O:7])[H:44])([H:34])[C:10](=[O:11])[N:12]2[C@@:18]1([H])[C:19](=[O:20])[O:21][H:42])([H:36])[H:37].[H]OC(=O)[C:27]([C:26]([C:25]([C:23](=[O:22])[O:24][H:54])([H:58])[H:59])([H:56])[H:57])=[O:28]>>[C:1]([C:2]([C:3](=[C:4]([C:5]([C:6](=[O:7])[N:8]([C@:9]1([H:34])[C:10](=[O:11])[N:12]2[C@:13]1([H:35])[S:14][C:16]([H:36])([H:37])[C:15]([C:17]([H:39])([H:40])[H:41])=[C:18]2[C:19](=[O:20])[O:21][H:42])[H:44])([H:45])[H:46])[H:47])[H:48])([H:49])[H:50])([H:51])([H:52])[H:53].[H]O[C:27]([C:26]([C:25]([C:23](=[O:22])[O:24][H:54])([H:58])[H:59])([H:56])[H:57])=[O:28]

Derived Operators

EVODEX.1-F63 - Elemental Balance

O-1
C-1
H-2

EVODEX.1-M103 - Mass Difference

-30.01056

EVODEX.1-E601 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:1](-[#6:2]1(-[#6:3])-[#16:4]-[#6:5]-[#7:18]-[#6:19]-1(-[#6:20]=[#8:21])-[H])(-[H:48])(-[H:49])-[H].[#6:27]-[#6:28](=[#8:29])-[#6](=[#8])-[#8]-[H]>>[#6:1]1(-[H:48])(-[H:49])-[#6:2](-[#6:3])=[#6:19](-[#6:20]=[#8:21])-[#7:18]-[#6:5]-[#16:4]-1.[#6:27]-[#6:28](=[#8:29])-[#8]-[H]

EVODEX.1-C1046 - Reaction Operator C

Reaction Operator C SMIRKS

([H]-[#6:15]-[#6:14](-[#16:13])-[#6:17]-[H].[#6@@:8]).[H]-[#8]-[#6](=[#8])-[#6:26]>>([#16:13]-[#6:15]-[#6:14]=[#6:17].[#6@:8]).[H]-[#8]-[#6:26]

EVODEX.1-N1296 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6:15](-[#6:14]1(-[#6:16])-[#16:13]-[#6:12]2-[#6@@:8](-[#7:7])(-[H:33])-[#6:9]-[#7:11]-2-[#6:17]-1(-[H])-[#6:18])(-[H:35])-[H:36].[H]-[#8]-[#6](=[#8])-[#6:26](-[#6:25])=[#8:27]>>[#7:7]-[#6@:8]1(-[H:33])-[#6:9]-[#7:11]2-[#6:12]-1-[#16:13]-[#6:15](-[H:35])(-[H:36])-[#6:14](-[#6:16])=[#6:17]-2-[#6:18].[H]-[#8]-[#6:26](-[#6:25])=[#8:27]

EVODEX.1-Em287 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#6:12]-[#6:11]1(-[#6:10])-[#16:13]-[#6:14]-[#7:28]-[#6:29]-1(-[H])-[#6:30]=[#8:31].[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6]>>[#6:10]-[#6:11]1=[#6:29](-[#6:30]=[#8:31])-[#7:28]-[#6:14]-[#16:13]-[#6:12]-1.[H]-[#8]-[#6:5](-[#6:4])=[#8:6]

EVODEX.1-Cm205 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[H]-[#6:12]-[#6:11](-[#16:13])-[#6:29]-[H].[#6]-[#6:5]>>[#6:11](=[#6:29])-[#6:12]-[#16:13].[#8]-[#6:5]

EVODEX.1-Nm285 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#6:12]-[#6:11]1(-[#6:10])-[#16:13]-[#6:14]-[#7:28]-[#6:29]-1(-[H])-[#6:30].[#8]-[#6](=[#8])-[#6:5](-[#6:4])=[#8:6]>>[#6:10]-[#6:11]1=[#6:29](-[#6:30])-[#7:28]-[#6:14]-[#16:13]-[#6:12]-1.[H]-[#8]-[#6:5](-[#6:4])=[#8:6]

Source Full Reactions

EVODEX.1-R578

Full Reaction Rendering

[H][C:16]([C:15]1([C:17]([H:39])([H:40])[H:41])[S:14][C@:13]2([H:35])[C@@:9]([N:8]([C:6]([C:5]([C:4](=[C:3]([C:2]([C:1]([H:51])([H:52])[H:53])([H:49])[H:50])[H:48])[H:47])([H:45])[H:46])=[O:7])[H:44])([H:34])[C:10](=[O:11])[N:12]2[C@@:18]1([H])[C:19](=[O:20])[O:21][H:42])([H:36])[H:37].[H][O:31][C:29]([C:27]([C:26]([C:25]([C:23](=[O:22])[O:24][H:54])([H:58])[H:59])([H:56])[H:57])=[O:28])=[O:30].[O:32]=[O:33]>>[C:29](=[O:30])=[O:31].[C:1]([C:2]([C:3](=[C:4]([C:5]([C:6](=[O:7])[N:8]([C@:9]1([H:34])[C:10](=[O:11])[N:12]2[C@:13]1([H:35])[S:14][C:16]([H:36])([H:37])[C:15]([C:17]([H:39])([H:40])[H:41])=[C:18]2[C:19](=[O:20])[O:21][H:42])[H:44])([H:45])[H:46])[H:47])[H:48])([H:49])[H:50])([H:51])([H:52])[H:53].[H][O:32][C:27]([C:26]([C:25]([C:23](=[O:22])[O:24][H:54])([H:58])[H:59])([H:56])[H:57])=[O:28].[H][O:33][H]