EVODEX.1-P7466 - Partial Reaction

SMIRKS

[H][N:1]([C@@:2]([C:3]([S:4][H:54])([H:55])[H:56])([C:5](=[O:6])[O:7][H:57])[H:58])[H:59]>>[H]C1:C([H]):C([H]):C2:C(:C:1[H]):C(C([H])([H])[C@@]([H])(C(=O)[N:1]([C@@:2]([C:3]([S:4][H:54])([H:55])[H:56])([C:5](=[O:6])[O:7][H:57])[H:58])[H:59])N([H])[H]):C([H]):N:2[H]

Derived Operators

EVODEX.1-F198 - Elemental Balance

O	1
C	11
N	2
H	10

EVODEX.1-M276 - Mass Difference

186.0794

EVODEX.1-E899 - Reaction Operator E

[#7:1](-[#6@@:2])(-[H:59])-[H]>>[#7:1](-[#6@@:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#7](-[H]):[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1:2)(-[H])-[H])-[H])=[#8])-[H:59]

EVODEX.1-C850 - Reaction Operator C

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

EVODEX.1-N1061 - Reaction Operator N

[H]-[#7:1](-[#6@@:2])-[H:59]>>[H]-[#6]1:[#6](-[H]):[#6](-[H]):[#6]2:[#6](:[#6]:1-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1](-[#6@@:2])-[H:59])-[#7](-[H])-[H]):[#6](-[H]):[#7]:2-[H]

EVODEX.1-Em4 - Reaction Operator Em

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

EVODEX.1-Cm5 - Reaction Operator Cm

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

EVODEX.1-Nm4 - Reaction Operator Nm

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

Source Full Reactions

EVODEX.1-R7869

[H][N:1]([C@@:2]([C:3]([S:4][H:54])([H:55])[H:56])([C:5](=[O:6])[O:7][H:57])[H:58])[H:59].[N:23]([C:24]1:[N:25]:[C:26]([H:61]):[N:27]:[C:28]2:[C:29]:1:[N:30]:[C:31]([H:62]):[N:32]:2[C@:33]1([H:63])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:64])[O:41][P:42](=[O:43])([O:44][H:65])[O:45][P:46](=[O:47])([O:48][H:66])[O:49][H:67])([H:68])[H:69])([H:70])[C@:50]([O:51][H:71])([H:72])[C@:52]1([O:53][H:73])[H:74])([H:75])[H:76].[N:8]([C@@:9]([C:10]([C:11]1:[C:12]([H:77]):[N:13]([H:78]):[C:14]2:[C:15]([H:79]):[C:16]([H:80]):[C:17]([H:81]):[C:18]([H:82]):[C:19]:1:2)([H:83])[H:84])([C:20](=[O:21])[O:22][H:85])[H:86])([H:87])[H:88]>>[N:1]([C@@:2]([C:3]([S:4][H:54])([H:55])[H:56])([C:5](=[O:6])[O:7][H:57])[H:58])([C:20]([C@@:9]([N:8]([H:87])[H:88])([C:10]([C:11]1:[C:12]([H:77]):[N:13]([H:78]):[C:14]2:[C:15]([H:79]):[C:16]([H:80]):[C:17]([H:81]):[C:18]([H:82]):[C:19]:1:2)([H:83])[H:84])[H:86])=[O:21])[H:59].[O:22]([P:42]([O:41][P:38]([O:37][C:36]([C@@:35]1([H:70])[O:34][C@:33]([N:32]2:[C:28]3:[N:27]:[C:26]([H:61]):[N:25]:[C:24]([N:23]([H:75])[H:76]):[C:29]:3:[N:30]:[C:31]:2[H:62])([H:63])[C@@:52]([O:53][H:73])([H:74])[C@@:50]1([O:51][H:71])[H:72])([H:68])[H:69])(=[O:39])[O:40][H:64])(=[O:43])[O:44][H:65])[H:85].[H][O:45][P:46](=[O:47])([O:48][H:66])[O:49][H:67]