EVODEX.1-P1305 - Partial Reaction

SMIRKS

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

Derived Operators

EVODEX.1-F1 - Elemental Balance

EVODEX.1-M91 - Mass Difference

1.00783

EVODEX.1-E1 - Reaction Operator E

[#6:1](-[#8:2]-[#6:3])(-[H:48])(-[H:49])-[H:50].[#6:28](-[#6@@:27]-[#6@:37](-[#8:38])(-[H:66])-[#6@:39](-[#6@:25])(-[#8:40])-[H:68])-[#16:29]-[#6:30]>>[#6:1](-[#16:29](-[#6:28]-[#6@@:27]-[#6@:37](-[#6@:39](-[#6@:25])(-[#8:40])-[H:68])(-[#8:38])-[H:66])-[#6:30])(-[H:48])(-[H:49])-[H:50].[#8:2](-[#6:3])-[H]

EVODEX.1-C256 - Reaction Operator C

[#6:1]-[#8:2].([#16:29].[#6@:37]-[#6@:39])>>([#6:1]-[#16:29].[#6@@:39]-[#6@@:37]).[H]-[#8:2]

EVODEX.1-N275 - Reaction Operator N

EVODEX.1-Em400 - Reaction Operator Em

[#6:1]-[#8:2]-[#6:3].[#6:28]-[#16:29]-[#6:30]>>[#6:1]-[#16:29](-[#6:28])-[#6:30].[H]-[#8:2]-[#6:3]

EVODEX.1-Cm25 - Reaction Operator Cm

[H]-[#16:48].[#8:67]-[#6:68]>>[#16:48]-[#6:68].[H]-[#8:67]

EVODEX.1-Nm360 - Reaction Operator Nm

[#6:1]-[#8:2]-[#6:3].[#6:28]-[#16:29]-[#6:30]>>[#6:1]-[#16:29](-[#6:28])-[#6:30].[H]-[#8:2]-[#6:3]

Source Full Reactions

EVODEX.1-R1740

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