EVODEX.1-P2180 - 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:49](=[O:50])[C:51]([H])([C:52](=[O:53])[O:54][H:85])[H:86])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[C:55]([C:56]([C:57]([H:102])([H:103])[H:104])([C:58](=[O:59])[C:60](=[O:61])[O:62][H:105])[H:106])([H:107])([H:108])[H:109]>>[H]O[C:49](=[O:50])[C:51]([C:52](=[O:53])[O:54][H:85])([C:58]([C:56]([C:55]([H:107])([H:108])[H:109])([C:57]([H:102])([H:103])[H:104])[H:106])([O:59][H])[C:60](=[O:61])[O:62][H:105])[H:86]

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-R2925

[H][C:51]([C:49]([S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:99])([H:100])[H:101])([C:3]([H:64])([H:65])[H:66])[C:4]([O:5][P:6](=[O:7])([O:8][H:67])[O:9][P:10](=[O:11])([O:12][H:68])[O:13][C:14]([C@@:15]1([H:69])[O:16][C@:17]([N:18]2:[C:19]([H:70]):[N:20]:[C:21]3:[C:22]([N:23]([H:71])[H:72]):[N:24]:[C:25]([H:73]):[N:26]:[C:27]:2:3)([H:74])[C@@:28]([O:29][H:75])([H:76])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:77])[O:35][H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([O:37][H:84])[H:98])=[O:39])[H:97])([H:95])[H:96])([H:93])[H:94])=[O:44])[H:92])([H:90])[H:91])([H:88])[H:89])=[O:50])([C:52](=[O:53])[O:54][H:85])[H:86].[C:55]([C:56]([C:57]([H:102])([H:103])[H:104])([C:58](=[O:59])[C:60](=[O:61])[O:62][H:105])[H:106])([H:107])([H:108])[H:109].[H][O:63][H:110]>>[H][O:59][C:58]([C:51]([C:49](=[O:50])[O:63][H:110])([C:52](=[O:53])[O:54][H:85])[H:86])([C:56]([C:55]([H:107])([H:108])[H:109])([C:57]([H:102])([H:103])[H:104])[H:106])[C:60](=[O:61])[O:62][H:105].[H][S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:99])([H:100])[H:101])([C:3]([H:64])([H:65])[H:66])[C:4]([O:5][P:6](=[O:7])([O:8][H:67])[O:9][P:10](=[O:11])([O:12][H:68])[O:13][C:14]([C@@:15]1([H:69])[O:16][C@:17]([N:18]2:[C:19]([H:70]):[N:20]:[C:21]3:[C:22]([N:23]([H:71])[H:72]):[N:24]:[C:25]([H:73]):[N:26]:[C:27]:2:3)([H:74])[C@@:28]([O:29][H:75])([H:76])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:77])[O:35][H:78])[H:79])([H:80])[H:81])([H:82])[H:83])([O:37][H:84])[H:98])=[O:39])[H:97])([H:95])[H:96])([H:93])[H:94])=[O:44])[H:92])([H:90])[H:91])([H:88])[H:89]