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EVODEX.1-P1324

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[H][N:19]1[C:18]2:[C:11](:[C:12]([H:64]):[C:13]([H:65]):[C:14]([O:15][C:16]([H:66])([H:67])[H:68]):[C:17]:2[H:69])[C@@:10]23[C:9]([H:62])([H:63])[C:8]([H:60])([H:61])[N:7]4[C:6]([H:58])([H:59])[C:5]([H:57])=[C:4]([H:56])[C@@:3]([C:2]([C:1]([H:81])([H:82])[H:83])([H:79])[H:80])([C:27]([H:76])([H:77])[C@:21]([O:22][H:72])([C:23](=[O:24])[O:25][C:26]([H:73])([H:74])[H:75])[C@@:20]21[H:71])[C@:28]43[H:78].[H]OC(=O)[C@@]([H])(N([H])[H])C([H])([H])C([H])([H])[S+](C([H])([H])[C@@]1([H])O[C@@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)[C@]([H])(O[H])[C@]1([H])O[H])[C:29]([H:104])([H:105])[H:106]>>[C:1]([C:2]([C@:3]12[C:4]([H:56])=[C:5]([H:57])[C:6]([H:58])([H:59])[N:7]3[C:8]([H:60])([H:61])[C:9]([H:62])([H:63])[C@@:10]4([C:11]5:[C:12]([H:64]):[C:13]([H:65]):[C:14]([O:15][C:16]([H:66])([H:67])[H:68]):[C:17]([H:69]):[C:18]:5[N:19]([C:29]([H:104])([H:105])[H:106])[C@@:20]4([H:71])[C@@:21]([O:22][H:72])([C:23](=[O:24])[O:25][C:26]([H:73])([H:74])[H:75])[C:27]1([H:76])[H:77])[C@:28]23[H:78])([H:79])[H:80])([H:81])([H:82])[H:83]

Derived Operators

EVODEX.1-F289 - Elemental Balance

O-5
C-14
S-1
N-6
H-21

EVODEX.1-M38 - Mass Difference

-385.12963

EVODEX.1-E1053 - Reaction Operator E

Reaction Operator E SMIRKS

[#6:18]-[#7:19](-[H])-[#6@@:20].[#6:29](-[#16](-[#6](-[#6](-[#6@](-[#7](-[H])-[H])(-[#6](=[#8])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[#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]-[H])-[H])(-[H])-[H])(-[H:104])(-[H:105])-[H:106]>>[#6:18]-[#7:19](-[#6:29](-[H:104])(-[H:105])-[H:106])-[#6@@:20]

EVODEX.1-C1218 - Reaction Operator C

Reaction Operator C SMIRKS

([H]-[#7:19]-[#6@:20]-[#6@:21].[#6@@:3]-[#6@@:28]).[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#6@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H])-[#6:29]>>([#7:19](-[#6:29])-[#6@@:20]-[#6@@:21].[#6@:3]-[#6@:28])

EVODEX.1-N1511 - Reaction Operator N

Reaction Operator N SMIRKS

[H]-[#7:19](-[#6:18])-[#6@@:20]1(-[#6@@:10]-[#6@@:28](-[#7:7])(-[#6@:3](-[#6:4])(-[#6:2])-[#6:27]-[#6@:21]-1(-[#8:22])-[#6:23])-[H:78])-[H:71].[H]-[#8]-[#6](=[#8])-[#6@@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[#6@@]1(-[H])-[#8]-[#6@@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#6@](-[H])(-[#8]-[H])-[#6@]-1(-[H])-[#8]-[H])-[#6:29](-[H:104])(-[H:105])-[H:106]>>[#6:2]-[#6@:3]1(-[#6:4])-[#6:27]-[#6@:21](-[#6@@:20](-[#6@@:10]-[#6@:28]-1(-[#7:7])-[H:78])(-[#7:19](-[#6:18])-[#6:29](-[H:104])(-[H:105])-[H:106])-[H:71])(-[#8:22])-[#6:23]

EVODEX.1-Em394 - Reaction Operator Em

Reaction Operator Em SMIRKS

[H]-[#7:19](-[#6:18])-[#6:20].[#6]-[#16](-[#6])-[#6:29]>>[#6:18]-[#7:19](-[#6:29])-[#6:20]

EVODEX.1-Cm45 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#16]-[#6:3].[H]-[#7:28]>>[#6:3]-[#7:28]

EVODEX.1-Nm354 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[H]-[#7:19](-[#6:18])-[#6:20].[#6]-[#16](-[#6])-[#6:29]>>[#6:18]-[#7:19](-[#6:29])-[#6:20]

Source Full Reactions

EVODEX.1-R1833

Full Reaction Rendering

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