EVODEX.1-P1299 - 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:10]([H:57])([H:58])[H:59].[H][S:7][C:6]1:[C:5]([H:61]):[C:4]([H:60]):[C:3]([O:2][C:1]([H:65])([H:66])[H:67]):[C:9]([H:64]):[C:8]:1[H:63]>>[C:1]([O:2][C:3]1:[C:4]([H:60]):[C:5]([H:61]):[C:6]([S:7][C:10]([H:57])([H:58])[H:59]):[C:8]([H:63]):[C:9]:1[H:64])([H:65])([H:66])[H:67]

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-R1717

[C:10]([S+:11]([C:12]([C:13]([C@:14]([N:15]([H:37])[H:38])([C:16](=[O:17])[O:18][H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[C:19]([C@@:20]1([H:45])[O:21][C@:22]([N:23]2:[C:24]([H:46]):[N:25]:[C:26]3:[C:27]([N:28]([H:47])[H:48]):[N:29]:[C:30]([H:49]):[N:31]:[C:32]:2:3)([H:50])[C@@:33]([O:34][H:51])([H:52])[C@@:35]1([O:36][H:53])[H:54])([H:55])[H:56])([H:57])([H:58])[H:59].[H][S:7][C:6]1:[C:5]([H:61]):[C:4]([H:60]):[C:3]([O:2][C:1]([H:65])([H:66])[H:67]):[C:9]([H:64]):[C:8]:1[H:63]>>[C:1]([O:2][C:3]1:[C:4]([H:60]):[C:5]([H:61]):[C:6]([S:7][C:10]([H:57])([H:58])[H:59]):[C:8]([H:63]):[C:9]:1[H:64])([H:65])([H:66])[H:67].[HH].[S:11]([C:12]([C:13]([C@:14]([N:15]([H:37])[H:38])([C:16](=[O:17])[O:18][H:39])[H:40])([H:41])[H:42])([H:43])[H:44])[C:19]([C@@:20]1([H:45])[O:21][C@:22]([N:23]2:[C:24]([H:46]):[N:25]:[C:26]3:[C:27]([N:28]([H:47])[H:48]):[N:29]:[C:30]([H:49]):[N:31]:[C:32]:2:3)([H:50])[C@@:33]([O:34][H:51])([H:52])[C@@:35]1([O:36][H:53])[H:54])([H:55])[H:56]