EVODEX.1-P2782 - Partial Reaction

SMIRKS

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

Derived Operators

EVODEX.1-F1 - Elemental Balance

EVODEX.1-M91 - Mass Difference

1.00783

EVODEX.1-E2 - Reaction Operator E

[#6:3]-[#16:4]-[#6:5].[#6:25](-[#6@@:24]-[#6@:39](-[#8:40])(-[H:65])-[#6@:41](-[#6@:22])(-[#8:42])-[H:67])(-[#8:26]-[#15:27](=[#8:28])(-[#8:29])-[#8:30]-[#15:31])(-[H:61])-[H:62].[#8:43](-[H:70])-[H]>>[#6:3]-[#16:4](-[#6:5])-[#6:25](-[#6@@:24]-[#6@:39](-[#6@:41](-[#6@:22])(-[#8:42])-[H:67])(-[#8:40])-[H:65])(-[H:61])-[H:62].[#8:26](-[#15:27](=[#8:28])(-[#8:29])-[#8:43]-[H:70])-[H].[#8:30](-[#15:31])-[H]

EVODEX.1-C413 - Reaction Operator C

[#16:6].([#6:27]-[#8:28]-[#15:29]-[#8:32].[#6@:41]-[#6@:43]).[H]-[#8:45]>>([#16:6]-[#6:27].[#6@@:43]-[#6@@:41]).[H]-[#8:28]-[#15:29]-[#8:45].[H]-[#8:32]

EVODEX.1-N494 - Reaction Operator N

[#6:5]-[#16:6]-[#6:7].[#6:27](-[#6@@:26]-[#6@:41](-[#8:42])(-[H:76])-[#6@:43](-[#6@:24])(-[#8:44])-[H:78])(-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:32]-[#15:33])(-[H:72])-[H:73].[H]-[#8:45]-[H:81]>>[#6:5]-[#16:6](-[#6:7])-[#6:27](-[#6@@:26]-[#6@:41](-[#6@:43](-[#6@:24])(-[#8:44])-[H:78])(-[#8:42])-[H:76])(-[H:72])-[H:73].[H]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:45]-[H:81].[H]-[#8:32]-[#15:33]

EVODEX.1-Em527 - Reaction Operator Em

[#6:5]-[#16:6]-[#6:7].[#6:26]-[#6:27]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:32]-[#15:33].[H]-[#8:45]>>[#6:5]-[#16:6](-[#6:7])-[#6:27]-[#6:26].[H]-[#8:28]-[#15:29](=[#8:30])(-[#8:31])-[#8:45].[H]-[#8:32]-[#15:33]

EVODEX.1-Cm245 - Reaction Operator Cm

[#16:6].[#6:27]-[#8:28]-[#15:29]-[#8:32].[H]-[#8:45]>>[#16:6]-[#6:27].[H]-[#8:28]-[#15:29]-[#8:45].[H]-[#8:32]

EVODEX.1-Nm478 - Reaction Operator Nm

Source Full Reactions

EVODEX.1-R3490

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