EVODEX.1-P2179 - Partial Reaction

SMIRKS

[C:1]([C:2]([C:3]([H:63])([H:64])[H:65])([C:4](=[O:5])[C:6](=[O:7])[O:8][H:66])[H:67])([H:68])([H:69])[H:70].[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:12]([C:11]([H])([C:10]([C:9]([H:110])([H:111])[H:112])([H:108])[H:109])[H:106])=[O:13])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[H]O[C:12]([C:11]([C:4]([C:2]([C:1]([H:68])([H:69])[H:70])([C:3]([H:63])([H:64])[H:65])[H:67])([O:5][H])[C:6](=[O:7])[O:8][H:66])([C:10]([C:9]([H:110])([H:111])[H:112])([H:108])[H:109])[H:106])=[O:13]

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-R2924

[C:1]([C:2]([C:3]([H:63])([H:64])[H:65])([C:4](=[O:5])[C:6](=[O:7])[O:8][H:66])[H:67])([H:68])([H:69])[H:70].[H][C:11]([C:10]([C:9]([H:110])([H:111])[H:112])([H:108])[H:109])([C:12](=[O:13])[S:14][C:15]([C:16]([N:17]([C:18](=[O:19])[C:20]([C:21]([N:22]([C:23](=[O:24])[C@:25]([O:26][H:71])([C:27]([C:28]([H:72])([H:73])[H:74])([C:29]([H:75])([H:76])[H:77])[C:30]([O:31][P:32](=[O:33])([O:34][H:78])[O:35][P:36](=[O:37])([O:38][H:79])[O:39][C:40]([C@@:41]1([H:80])[O:42][C@:43]([N:44]2:[C:45]([H:81]):[N:46]:[C:47]3:[C:48]([N:49]([H:82])[H:83]):[N:50]:[C:51]([H:84]):[N:52]:[C:53]:2:3)([H:85])[C@@:54]([O:55][H:86])([H:87])[C@@:56]1([O:57][P:58](=[O:59])([O:60][H:88])[O:61][H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:95])[H:96])([H:97])[H:98])([H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[H:105])[H:106].[H][O:62][H:113]>>[H][O:5][C:4]([C:2]([C:1]([H:68])([H:69])[H:70])([C:3]([H:63])([H:64])[H:65])[H:67])([C:6](=[O:7])[O:8][H:66])[C:11]([C:10]([C:9]([H:110])([H:111])[H:112])([H:108])[H:109])([C:12](=[O:13])[O:62][H:113])[H:106].[H][S:14][C:15]([C:16]([N:17]([C:18](=[O:19])[C:20]([C:21]([N:22]([C:23](=[O:24])[C@:25]([O:26][H:71])([C:27]([C:28]([H:72])([H:73])[H:74])([C:29]([H:75])([H:76])[H:77])[C:30]([O:31][P:32](=[O:33])([O:34][H:78])[O:35][P:36](=[O:37])([O:38][H:79])[O:39][C:40]([C@@:41]1([H:80])[O:42][C@:43]([N:44]2:[C:45]([H:81]):[N:46]:[C:47]3:[C:48]([N:49]([H:82])[H:83]):[N:50]:[C:51]([H:84]):[N:52]:[C:53]:2:3)([H:85])[C@@:54]([O:55][H:86])([H:87])[C@@:56]1([O:57][P:58](=[O:59])([O:60][H:88])[O:61][H:89])[H:90])([H:91])[H:92])([H:93])[H:94])[H:95])[H:96])([H:97])[H:98])([H:99])[H:100])[H:101])([H:102])[H:103])([H:104])[H:105]