EVODEX.1-P5132 - Partial Reaction

SMIRKS

[H]N=C(N([H])[H])N([H])C([H])([H])C([H])([H])C([H])([H])[C@@]([H])(C(=O)[N:14]([C:13]1:[C:12]([H:54]):[C:11]2:[C:10]([H:53]):[C:9]([H:52]):[C:8]([H:51]):[C:7]([S:4]([N:2]([C:1]([H:87])([H:88])[H:89])[C:3]([H:48])([H:49])[H:50])(=[O:5])=[O:6]):[C:46]:2:[C:45]([H:86]):[C:44]:1[H:85])[H:84])N([H])C(=O)[C@@]1([H])N(C(=O)[C@]([H])(N([H])[H])C([H])([H])C2:C([H]):C([H]):C([H]):C([H]):C:2[H])C([H])([H])C([H])([H])C1([H])[H]>>[H][N:14]([C:13]1:[C:12]([H:54]):[C:11]2:[C:10]([H:53]):[C:9]([H:52]):[C:8]([H:51]):[C:7]([S:4]([N:2]([C:1]([H:87])([H:88])[H:89])[C:3]([H:48])([H:49])[H:50])(=[O:5])=[O:6]):[C:46]:2:[C:45]([H:86]):[C:44]:1[H:85])[H:84]

Derived Operators

EVODEX.1-F501 - Elemental Balance

O	-3
C	-20
N	-6
H	-28

EVODEX.1-M474 - Mass Difference

-400.22254

EVODEX.1-E1319 - Reaction Operator E

[#6:13]-[#7:14](-[#6](=[#8])-[#6@](-[#6](-[#6](-[#6](-[#7](-[#6](=[#7]-[H])-[#7](-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])(-[H])-[H])(-[#7](-[#6](=[#8])-[#6@]1(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#7]-1-[#6](=[#8])-[#6@](-[#7](-[H])-[H])(-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])-[H])-[H])-[H])-[H:84]>>[#6:13]-[#7:14](-[H:84])-[H]

EVODEX.1-C638 - Reaction Operator C

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:14])-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H]>>[H]-[#7:14]

EVODEX.1-N793 - Reaction Operator N

[H]-[#7]=[#6](-[#7](-[H])-[H])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7:14](-[#6:13])-[H:84])-[#7](-[H])-[#6](=[#8])-[#6@@]1(-[H])-[#7](-[#6](=[#8])-[#6@](-[H])(-[#7](-[H])-[H])-[#6](-[H])(-[H])-[#6]2:[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6](-[H]):[#6]:2-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6]-1(-[H])-[H]>>[H]-[#7:14](-[#6:13])-[H:84]

EVODEX.1-Em1 - Reaction Operator Em

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

EVODEX.1-Cm1 - Reaction Operator Cm

[#6]-[#7:7]>>[H]-[#7:7]

EVODEX.1-Nm1 - Reaction Operator Nm

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

Source Full Reactions

EVODEX.1-R5902

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