EVODEX.1-P5493 - 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:7]([C:6]([C:5]([C:4]([C:3]([C@:2]([N:1]([H:53])[H:54])([C:23](=[O:24])[O:25][H:51])[H:52])([H:49])[H:50])([H:47])[H:48])([H:45])[H:46])([H:43])[H:44])[H:42])[C@@]12[H]>>[H][N:7]([C:6]([C:5]([C:4]([C:3]([C@:2]([N:1]([H:53])[H:54])([C:23](=[O:24])[O:25][H:51])[H:52])([H:49])[H:50])([H:47])[H:48])([H:45])[H:46])([H:43])[H:44])[H:42]

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-R6233

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