EVODEX.1-P2573 - Partial Reaction

SMIRKS

[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])[S+](C([H])([H])[H])[C:3]([C:4]([C:5]([N:6]([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([H:44])[H:45].[H][N:25]([C:26]([C:27]([C:28]([N:29]([C:30]([C:31]([C:32]([N:33]([C:34]([C:35]([C:36]([N:37]([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([H:74])[H:75])[H:76])([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])[H:83]>>[C:3]([C:4]([C:5]([N:6]([H:38])[H:39])([H:40])[H:41])([H:42])[H:43])([N:25]([C:26]([C:27]([C:28]([N:29]([C:30]([C:31]([C:32]([N:33]([C:34]([C:35]([C:36]([N:37]([H:61])[H:62])([H:63])[H:64])([H:65])[H:66])([H:67])[H:68])[H:69])([H:70])[H:71])([H:72])[H:73])([H:74])[H:75])[H:76])([H:77])[H:78])([H:79])[H:80])([H:81])[H:82])[H:83])([H:44])[H:45]

Derived Operators

EVODEX.1-F414 - Elemental Balance

O	-3
C	-11
S	-1
N	-5
H	-16

EVODEX.1-M403 - Mass Difference

-298.09758

EVODEX.1-E1222 - Reaction Operator E

[#6](-[#16](-[#6:3](-[#6:4])(-[H:51])-[H:52])-[#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])(-[H])-[H].[#7:28](-[#6@@:29])(-[H:82])-[H]>>[#6:3](-[#6:4])(-[#7:28](-[#6@@:29])-[H:82])(-[H:51])-[H:52]

EVODEX.1-C872 - Reaction Operator C

[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#16](-[#6](-[H])(-[H])-[H])-[#6:3].[H]-[#7:28]>>[#6:3]-[#7:28]

EVODEX.1-N1095 - Reaction Operator N

EVODEX.1-Em517 - Reaction Operator Em

[#6]-[#16](-[#6])-[#6:3]-[#6:4].[H]-[#7:28]-[#6:29]>>[#6:3](-[#6:4])-[#7:28]-[#6:29]

EVODEX.1-Cm45 - Reaction Operator Cm

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

EVODEX.1-Nm468 - Reaction Operator Nm

[#6]-[#16](-[#6])-[#6:3]-[#6:4].[H]-[#7:28]-[#6:29]>>[#6:3](-[#6:4])-[#7:28]-[#6:29]

Source Full Reactions

EVODEX.1-R3312

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