EVODEX.1-P1240 - Partial Reaction

SMIRKS

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

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-R1267

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