EVODEX.1-P7347 - Partial Reaction

SMIRKS

[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:62])([H:63])[H:64])([H:60])[H:61])([H:58])[H:59])([C:7](=[O:8])[O:9][H:56])[H:57])[H:54]>>[H]OC1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)[N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:62])([H:63])[H:64])([H:60])[H:61])([H:58])[H:59])([C:7](=[O:8])[O:9][H:56])[H:57])[H:54])N([H])[H]):C([H]):C:1[H]

Derived Operators

EVODEX.1-F87 - Elemental Balance

O	2
C	9
N	1
H	9

EVODEX.1-M226 - Mass Difference

163.06337

EVODEX.1-E656 - Reaction Operator E

[#7:1](-[#6:2])(-[H:69])-[H]>>[#7:1](-[#6:2])(-[#6](-[#6@@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])=[#8])-[H:69]

EVODEX.1-C853 - Reaction Operator C

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

EVODEX.1-N1064 - Reaction Operator N

[H]-[#7:1](-[#6:2])-[H:69]>>[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:1](-[#6:2])-[H:69])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[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-R7819

[H][N:6]([C@@:5]([C:4]([C:3]([S:2][C:1]([H:62])([H:63])[H:64])([H:60])[H:61])([H:58])[H:59])([C:7](=[O:8])[O:9][H:56])[H:57])[H:54].[N:10]([C@@:11]([C:12]([C:13]1:[C:14]([H:65]):[C:15]([H:66]):[C:16]([O:17][H:67]):[C:18]([H:68]):[C:19]:1[H:69])([H:70])[H:71])([C:20](=[O:21])[O:22][H:72])[H:73])([H:74])[H:75].[N:23]([C:24]1:[N:25]:[C:26]([H:76]):[N:27]:[C:28]2:[C:29]:1:[N:30]:[C:31]([H:77]):[N:32]:2[C@:33]1([H:78])[O:34][C@@:35]([C:36]([O:37][P:38](=[O:39])([O:40][H:79])[O:41][P:42](=[O:43])([O:44][H:80])[O:45][P:46](=[O:47])([O:48][H:81])[O:49][H:82])([H:83])[H:84])([H:85])[C@:50]([O:51][H:86])([H:87])[C@:52]1([O:53][H:88])[H:89])([H:90])[H:91]>>[C:1]([S:2][C:3]([C:4]([C@:5]([N:6]([C:20]([C@@:11]([N:10]([H:74])[H:75])([C:12]([C:13]1:[C:14]([H:65]):[C:15]([H:66]):[C:16]([O:17][H:67]):[C:18]([H:68]):[C:19]:1[H:69])([H:70])[H:71])[H:73])=[O:21])[H:54])([C:7](=[O:8])[O:9][H:56])[H:57])([H:58])[H:59])([H:60])[H:61])([H:62])([H:63])[H:64].[O:22]([P:42]([O:41][P:38]([O:37][C:36]([C@@:35]1([H:85])[O:34][C@:33]([N:32]2:[C:28]3:[N:27]:[C:26]([H:76]):[N:25]:[C:24]([N:23]([H:90])[H:91]):[C:29]:3:[N:30]:[C:31]:2[H:77])([H:78])[C@@:52]([O:53][H:88])([H:89])[C@@:50]1([O:51][H:86])[H:87])([H:83])[H:84])(=[O:39])[O:40][H:79])(=[O:43])[O:44][H:80])[H:72].[H][O:45][P:46](=[O:47])([O:48][H:81])[O:49][H:82]