EVODEX.1-P4860 - Partial Reaction

SMIRKS

[H]C1:C([H]):C([H]):C(C(=O)N([H])C([H])([H])C(=O)[N:17]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:63])([H:64])[H:65])([C:3]([H:34])([H:35])[H:36])[H:62])([H:60])[H:61])([C:30](=[O:31])[O:32][H:58])[H:59])[H:57])=[O:8])([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:37])[N:16]([H:38])[H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[H:56])[H:55]):C([H]):C:1[H]>>[H][N:17]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:63])([H:64])[H:65])([C:3]([H:34])([H:35])[H:36])[H:62])([H:60])[H:61])([C:30](=[O:31])[O:32][H:58])[H:59])[H:57])=[O:8])([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:37])[N:16]([H:38])[H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[H:56])[H:55]

Derived Operators

EVODEX.1-F244 - Elemental Balance

C	-9
O	-2
N	-1
H	-7

EVODEX.1-M301 - Mass Difference

-161.04771

EVODEX.1-E968 - Reaction Operator E

[#7:3](-[#6@:2])(-[#6](=[#8])-[#6](-[#7](-[#6](=[#8])-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])-[H])(-[H])-[H])-[H:37]>>[#7:3](-[#6@:2])(-[H:37])-[H]

EVODEX.1-C605 - Reaction Operator C

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:8]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:8]

EVODEX.1-N762 - Reaction Operator N

[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:8](-[#6@@:7])-[H:33]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:8](-[#6@@:7])-[H:33]

EVODEX.1-Em1 - Reaction Operator Em

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

EVODEX.1-Cm1 - Reaction Operator Cm

[#6]-[#7:7]>>[H]-[#7:7]

EVODEX.1-Nm1 - Reaction Operator Nm

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

Source Full Reactions

EVODEX.1-R5654

[C:1]([C:2]([C:3]([H:34])([H:35])[H:36])([C:4]([C@:5]([N:6]([C:7](=[O:8])[C@:9]([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:37])[N:16]([H:38])[H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])([N:17]([C:18](=[O:19])[C:20]([N:21]([C:22](=[O:23])[C:24]1:[C:25]([H:47]):[C:26]([H:48]):[C:27]([H:49]):[C:28]([H:50]):[C:29]:1[H:51])[H:52])([H:53])[H:54])[H:55])[H:56])[H:57])([C:30](=[O:31])[O:32][H:58])[H:59])([H:60])[H:61])[H:62])([H:63])([H:64])[H:65].[H][O:33][H:66]>>[C:18](=[O:19])([C:20]([N:21]([C:22](=[O:23])[C:24]1:[C:25]([H:47]):[C:26]([H:48]):[C:27]([H:49]):[C:28]([H:50]):[C:29]:1[H:51])[H:52])([H:53])[H:54])[O:33][H:66].[H][N:17]([C@:9]([C:7]([N:6]([C@@:5]([C:4]([C:2]([C:1]([H:63])([H:64])[H:65])([C:3]([H:34])([H:35])[H:36])[H:62])([H:60])[H:61])([C:30](=[O:31])[O:32][H:58])[H:59])[H:57])=[O:8])([C:10]([C:11]([C:12]([N:13]([C:14](=[N:15][H:37])[N:16]([H:38])[H:39])[H:40])([H:41])[H:42])([H:43])[H:44])([H:45])[H:46])[H:56])[H:55]