EVODEX Logo

EVODEX.1-P625

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][C:1]([C:2]1([C:3]([H:37])([H:38])[H:39])[S:4][C@:5]2([H:40])[C@@:6]([N:7]([C:8](=[O:9])[C@:10]([N:11]([H:41])[H:42])([C:12]3:[C:13]([H:43]):[C:14]([H:44]):[C:15]([H:45]):[C:16]([H:46]):[C:17]:3[H:47])[H:48])[H:49])([H:50])[C:18](=[O:19])[N:20]2[C@@:21]1([H])[C:22](=[O:23])[O:24][H:51])([H:53])[H:54].[H]OC(=O)[C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:56])([H:60])[H:61])([H:58])[H:59])=[O:31]>>[C:1]1([H:53])([H:54])[C:2]([C:3]([H:37])([H:38])[H:39])=[C:21]([C:22](=[O:23])[O:24][H:51])[N:20]2[C@:5]([H:40])([S:4]1)[C@@:6]([N:7]([C:8](=[O:9])[C@:10]([N:11]([H:41])[H:42])([C:12]1:[C:13]([H:43]):[C:14]([H:44]):[C:15]([H:45]):[C:16]([H:46]):[C:17]:1[H:47])[H:48])[H:49])([H:50])[C:18]2=[O:19].[H]O[C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:56])([H:60])[H:61])([H:58])[H:59])=[O:31]

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-C957 - Reaction Operator C

Reaction Operator C SMIRKS

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

EVODEX.1-N1195 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#6:12](-[#6:11]1(-[#6:10])-[#16:13]-[#6@:14]-[#7:28]-[#6@@:29]-1(-[H])-[#6:30])(-[H:35])-[H:36].[H]-[#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:35])-[H:36].[H]-[#8]-[#6:5](-[#6:4])=[#8:6]

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-R581

Full Reaction Rendering

[H][C:1]([C:2]1([C:3]([H:37])([H:38])[H:39])[S:4][C@:5]2([H:40])[C@@:6]([N:7]([C:8](=[O:9])[C@:10]([N:11]([H:41])[H:42])([C:12]3:[C:13]([H:43]):[C:14]([H:44]):[C:15]([H:45]):[C:16]([H:46]):[C:17]:3[H:47])[H:48])[H:49])([H:50])[C:18](=[O:19])[N:20]2[C@@:21]1([H])[C:22](=[O:23])[O:24][H:51])([H:53])[H:54].[H][O:34][C:32]([C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:56])([H:60])[H:61])([H:58])[H:59])=[O:31])=[O:33].[O:35]=[O:36]>>[C:32](=[O:33])=[O:34].[C:1]1([H:53])([H:54])[C:2]([C:3]([H:37])([H:38])[H:39])=[C:21]([C:22](=[O:23])[O:24][H:51])[N:20]2[C@:5]([H:40])([S:4]1)[C@@:6]([N:7]([C:8](=[O:9])[C@:10]([N:11]([H:41])[H:42])([C:12]1:[C:13]([H:43]):[C:14]([H:44]):[C:15]([H:45]):[C:16]([H:46]):[C:17]:1[H:47])[H:48])[H:49])([H:50])[C:18]2=[O:19].[H][O:35][C:30]([C:29]([C:28]([C:26](=[O:25])[O:27][H:56])([H:60])[H:61])([H:58])[H:59])=[O:31].[H][O:36][H]