EVODEX.1-P1301 - Partial Reaction

SMIRKS

[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[S+](C([H])([H])[C@@]1([H])O[C@@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)[C@]([H])(O[H])[C@]1([H])O[H])[C:1]([H:58])([H:59])[H:60].[H][S:35][C:34]1:[C:33]([H:62]):[C:32]([H:61]):[C:31]([N+:29](=[O:28])[O-:30]):[C:37]([H:65]):[C:36]:1[H:64]>>[C:1]([S:35][C:34]1:[C:33]([H:62]):[C:32]([H:61]):[C:31]([N+:29](=[O:28])[O-:30]):[C:37]([H:65]):[C:36]:1[H:64])([H:58])([H:59])[H:60]

Derived Operators

EVODEX.1-F289 - Elemental Balance

O	-5
C	-14
S	-1
N	-6
H	-21

EVODEX.1-M38 - Mass Difference

-385.12963

EVODEX.1-E1051 - Reaction Operator E

[#6:1](-[#16](-[#6](-[#6](-[#6@](-[#7](-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[H])-[H])(-[H])-[H])(-[H:60])(-[H:61])-[H:62].[#16:28](-[#6:29])-[H]>>[#6:1](-[#16:28]-[#6:29])(-[H:60])(-[H:61])-[H:62]

EVODEX.1-C260 - Reaction Operator C

[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#6@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H])-[#6:1].[H]-[#16:28]>>[#6:1]-[#16:28]

EVODEX.1-N282 - Reaction Operator N

EVODEX.1-Em86 - Reaction Operator Em

[#6:1]-[#16:2](-[#6:3])-[#6:10].[H]-[#16:31]-[#6:30]>>[#6:1]-[#16:31]-[#6:30].[#16:2](-[#6:3])-[#6:10]

EVODEX.1-Cm133 - Reaction Operator Cm

[H]-[#16:27].[#16]-[#6:43]>>[#16:27]-[#6:43]

EVODEX.1-Nm122 - Reaction Operator Nm

[#6:1]-[#16:2](-[#6:3])-[#6:10].[H]-[#16:31]-[#6:30]>>[#6:1]-[#16:31]-[#6:30].[#16:2](-[#6:3])-[#6:10]

Source Full Reactions

EVODEX.1-R1722

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