EVODEX.1-P4542 - Partial Reaction

SMIRKS

[H]OC([H])([H])[C@@]1([H])OC([H])([O:7][C@:8]2([H:52])[C@@:9]([O:10][H:53])([H:54])[C@:11]([O:12][H:55])([H:56])[C@:13]([O:14][C:15](=[O:16])[C:17]([N:18]([S:19](=[O:20])(=[O:21])[C:22]3:[C:23]([H:57]):[C:24]([H:58]):[C:25]([H:59]):[C:26]4:[C:27]([N:28]([C:29]([H:60])([H:61])[H:62])[C:30]([H:63])([H:64])[H:65]):[C:31]([H:66]):[C:32]([H:67]):[C:33]([H:68]):[C:34]:3:4)[H:69])([C:35]([C:36]([H:70])([H:71])[H:72])([O:37][H:73])[H:74])[H:75])([H:76])[O:38][C@@:39]2([C:40]([O:41][H:77])([H:78])[H:79])[H:80])[C@]([H])(N([H])C(=O)C([H])([H])[H])[C@@]([H])(O[H])[C@@]1([H])O[H]>>[H][O:7][C@:8]1([H:52])[C@@:9]([O:10][H:53])([H:54])[C@:11]([O:12][H:55])([H:56])[C@:13]([O:14][C:15](=[O:16])[C:17]([N:18]([S:19](=[O:20])(=[O:21])[C:22]2:[C:23]([H:57]):[C:24]([H:58]):[C:25]([H:59]):[C:26]3:[C:27]([N:28]([C:29]([H:60])([H:61])[H:62])[C:30]([H:63])([H:64])[H:65]):[C:31]([H:66]):[C:32]([H:67]):[C:33]([H:68]):[C:34]:2:3)[H:69])([C:35]([C:36]([H:70])([H:71])[H:72])([O:37][H:73])[H:74])[H:75])([H:76])[O:38][C@@:39]1([C:40]([O:41][H:77])([H:78])[H:79])[H:80]

Derived Operators

EVODEX.1-F392 - Elemental Balance

O	-5
C	-8
N	-1
H	-13

EVODEX.1-M388 - Mass Difference

-203.07938999999996

EVODEX.1-E1197 - Reaction Operator E

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

EVODEX.1-C530 - Reaction Operator C

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

EVODEX.1-N674 - Reaction Operator N

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

EVODEX.1-Em15 - Reaction Operator Em

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

EVODEX.1-Cm8 - Reaction Operator Cm

[#6]-[#8:2]>>[H]-[#8:2]

EVODEX.1-Nm18 - Reaction Operator Nm

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

Source Full Reactions

EVODEX.1-R5377

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