EVODEX.1-P5499 - Partial Reaction

SMIRKS

[H]N1C(=O)N([H])[C@@]2([H])C([H])([H])S[C@@]([H])(C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(=O)[N:17]([C:18]3:[C:19]([H:45]):[C:20]([H:46]):[C:21]([N+:22](=[O:23])[O:24][H:47]):[C:25]([H:48]):[C:26]:3[C:27](=[O:28])[O:29][H:49])[H:50])[C@@]12[H]>>[H][N:17]([C:18]1:[C:19]([H:45]):[C:20]([H:46]):[C:21]([N+:22](=[O:23])[O:24][H:47]):[C:25]([H:48]):[C:26]:1[C:27](=[O:28])[O:29][H:49])[H:50]

Derived Operators

EVODEX.1-F541 - Elemental Balance

C	-10
O	-2
S	-1
N	-2
H	-14

EVODEX.1-M513 - Mass Difference

-226.07772000000003

EVODEX.1-E1360 - Reaction Operator E

[#8]=[#6](-[#6](-[#6](-[#6](-[#6](-[#6@]1(-[H])-[#16]-[#6](-[H])(-[H])-[#6@]2(-[H])-[#7](-[H])-[#6](=[#8])-[#7](-[H])-[#6@]-1-2-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])-[#7:17](-[#6:18])-[H:49]>>[#7:17](-[#6:18])(-[H:49])-[H]

EVODEX.1-C684 - Reaction Operator C

[H]-[#7]1-[#6](=[#8])-[#7](-[H])-[#6@@]2(-[H])-[#6](-[H])(-[H])-[#16]-[#6@@](-[H])(-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7:17])-[#6@@]-1-2-[H]>>[H]-[#7:17]

EVODEX.1-N845 - Reaction Operator N

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-R6238

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