EVODEX.1-P2218 - Partial Reaction

SMIRKS

[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S[C:5]([C:4]([H])([C:3]([C:2]([C:1]([H:106])([H:107])[H:108])([H:104])[H:105])([H:102])[H:103])[H:100])=[O:6])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[O:56]=[C:57]([O:58][H:109])[C:59]([C:60](=[O:61])[C:62](=[O:63])[O:64][H:110])([H:111])[H:112]>>[H]O[C:5]([C:4]([C:3]([C:2]([C:1]([H:106])([H:107])[H:108])([H:104])[H:105])([H:102])[H:103])([C:60]([C:59]([C:57](=[O:56])[O:58][H:109])([H:111])[H:112])([O:61][H])[C:62](=[O:63])[O:64][H:110])[H:100])=[O:6]

Derived Operators

EVODEX.1-F300 - Elemental Balance

P	-3
O	-15
C	-21
S	-1
N	-7
H	-34

EVODEX.1-M51 - Mass Difference

-749.10492

EVODEX.1-E1070 - Reaction Operator E

[#6:3]-[#6:4](-[#6:5](=[#8:6])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#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]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H:100])-[H].[#6:59]-[#6:60](=[#8:61])-[#6:62]=[#8:63]>>[#6:3]-[#6:4](-[#6:5](=[#8:6])-[#8]-[H])(-[#6:60](-[#6:59])(-[#8:61]-[H])-[#6:62]=[#8:63])-[H:100]

EVODEX.1-C121 - Reaction Operator C

[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:5]-[#6:4]-[H])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#6:60]=[#8:61]>>[H]-[#8]-[#6:5]-[#6:4]-[#6:60]-[#8:61]-[H]

EVODEX.1-N438 - Reaction Operator N

[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:5](-[#6:4](-[H])(-[#6:3])-[H:100])=[#8:6])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[#6:59]-[#6:60](=[#8:61])-[#6:62]>>[H]-[#8]-[#6:5](-[#6:4](-[#6:3])(-[#6:60](-[#6:59])(-[#8:61]-[H])-[#6:62])-[H:100])=[#8:6]

EVODEX.1-Em485 - Reaction Operator Em

[#6]-[#16]-[#6:5](-[#6:4](-[H])-[#6:3])=[#8:6].[#6:59]-[#6:60](=[#8:61])-[#6:62]=[#8:63]>>[H]-[#8]-[#6:5](-[#6:4](-[#6:3])-[#6:60](-[#6:59])(-[#8:61]-[H])-[#6:62]=[#8:63])=[#8:6]

EVODEX.1-Cm145 - Reaction Operator Cm

[#16]-[#6:5]-[#6:4]-[H].[#6:60]=[#8:61]>>[#8]-[#6:5]-[#6:4]-[#6:60]-[#8:61]-[H]

EVODEX.1-Nm436 - Reaction Operator Nm

[#6]-[#16]-[#6:5](-[#6:4](-[H])-[#6:3])=[#8:6].[#6:59]-[#6:60](=[#8:61])-[#6:62]>>[H]-[#8]-[#6:5](-[#6:4](-[#6:3])-[#6:60](-[#6:59])(-[#8:61]-[H])-[#6:62])=[#8:6]

Source Full Reactions

EVODEX.1-R2948

[H][C:4]([C:3]([C:2]([C:1]([H:106])([H:107])[H:108])([H:104])[H:105])([H:102])[H:103])([C:5](=[O:6])[S:7][C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C@:18]([O:19][H:65])([C:20]([C:21]([H:66])([H:67])[H:68])([C:22]([H:69])([H:70])[H:71])[C:23]([O:24][P:25](=[O:26])([O:27][H:72])[O:28][P:29](=[O:30])([O:31][H:73])[O:32][C:33]([C@@:34]1([H:74])[O:35][C@:36]([N:37]2:[C:38]([H:75]):[N:39]:[C:40]3:[C:41]([N:42]([H:76])[H:77]):[N:43]:[C:44]([H:78]):[N:45]:[C:46]:2:3)([H:79])[C@@:47]([O:48][H:80])([H:81])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:82])[O:54][H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:95])([H:96])[H:97])([H:98])[H:99])[H:100].[O:56]=[C:57]([O:58][H:109])[C:59]([C:60](=[O:61])[C:62](=[O:63])[O:64][H:110])([H:111])[H:112].[H][O:55][H:113]>>[H][O:61][C:60]([C:4]([C:3]([C:2]([C:1]([H:106])([H:107])[H:108])([H:104])[H:105])([H:102])[H:103])([C:5](=[O:6])[O:55][H:113])[H:100])([C:59]([C:57](=[O:56])[O:58][H:109])([H:111])[H:112])[C:62](=[O:63])[O:64][H:110].[H][S:7][C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C@:18]([O:19][H:65])([C:20]([C:21]([H:66])([H:67])[H:68])([C:22]([H:69])([H:70])[H:71])[C:23]([O:24][P:25](=[O:26])([O:27][H:72])[O:28][P:29](=[O:30])([O:31][H:73])[O:32][C:33]([C@@:34]1([H:74])[O:35][C@:36]([N:37]2:[C:38]([H:75]):[N:39]:[C:40]3:[C:41]([N:42]([H:76])[H:77]):[N:43]:[C:44]([H:78]):[N:45]:[C:46]:2:3)([H:79])[C@@:47]([O:48][H:80])([H:81])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:82])[O:54][H:83])[H:84])([H:85])[H:86])([H:87])[H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:95])([H:96])[H:97])([H:98])[H:99]