SMIRKS
[H][O:16][C@:15]1([H:68])[C@@:14]2([H:66])[C@@:5]34[C:4]([H:61])([H:62])[C:3]([H:59])([H:60])[N:2]([C:1]([H:75])([H:76])[H:77])[C@@:20]([H:72])([C@:19]3([H:71])[C:18]([H:70])=[C:17]1[H:69])[C:21]([H:73])([H:74])[C:7]1:[C:6]4:[C:12](:[C:10]([O:11][H:65]):[C:9]([H:64]):[C:8]:1[H:63])[O:13]2.[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):C([H]):C(=O):N([H]):C:2=O)O[C@]1([H])C([H])([H])OP(=O)(O[H])OP(=O)(O[H])O[C@@:27]1([H:93])[O:26][C@@:25]([C:23](=[O:22])[O:24][H:78])([H:79])[C@:57]([O:58][H:98])([H:99])[C@@:55]([O:56][H:96])([H:97])[C@:53]1([O:54][H:94])[H:95]>>[C:1]([N:2]1[C:3]([H:59])([H:60])[C:4]([H:61])([H:62])[C@:5]23[C:6]4:[C:7]5:[C:8]([H:63]):[C:9]([H:64]):[C:10]([O:11][H:65]):[C:12]:4[O:13][C@@:14]2([H:66])[C@:15]([O:16][C@:27]2([H:93])[O:26][C@@:25]([C:23](=[O:22])[O:24][H:78])([H:79])[C@:57]([O:58][H:98])([H:99])[C@@:55]([O:56][H:96])([H:97])[C@:53]2([O:54][H:94])[H:95])([H:68])[C:17]([H:69])=[C:18]([H:70])[C@@:19]3([H:71])[C@@:20]1([H:72])[C:21]5([H:73])[H:74])([H:75])([H:76])[H:77]
Derived Operators
EVODEX.1-F328 - Elemental Balance
| P | -2 |
| O | -12 |
| C | -9 |
| N | -2 |
| H | -14 |
EVODEX.1-M18 - Mass Difference
-404.00222
EVODEX.1-C1249 - Reaction Operator C
([H]-[#8:16].[#6@@:5]-[#6@:19]).[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:27]>>([#8:16]-[#6@:27].[#6@:5]-[#6@@:19])
EVODEX.1-N1551 - Reaction Operator N
[H]-[#8:16]-[#6@:15]-[#6@@:14]-[#6@@:5](-[#6:4])(-[#6@@:19](-[#6@@:20])(-[H:71])-[#6:18])-[#6:6].[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[H]):[#6](=[#8]):[#7](-[H]):[#6]:2=[#8])-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@@:27](-[H:93])(-[#8:26])-[#6@:53]>>[#6:4]-[#6@:5](-[#6:6])(-[#6@@:14]-[#6@:15]-[#8:16]-[#6@:27](-[H:93])(-[#8:26])-[#6@:53])-[#6@:19](-[#6:18])(-[H:71])-[#6@@:20]
EVODEX.1-Em13 - Reaction Operator Em
[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]
EVODEX.1-Nm17 - Reaction Operator Nm
[#15]-[#8]-[#6:19](-[#8:20])-[#6:26].[H]-[#8:53]-[#6:52]>>[#6:19](-[#8:53]-[#6:52])(-[#8:20])-[#6:26]
Source Full Reactions
EVODEX.1-R3025
[H][O:16][C@:15]1([H:68])[C@@:14]2([H:66])[C@@:5]34[C:4]([H:61])([H:62])[C:3]([H:59])([H:60])[N:2]([C:1]([H:75])([H:76])[H:77])[C@@:20]([H:72])([C@:19]3([H:71])[C:18]([H:70])=[C:17]1[H:69])[C:21]([H:73])([H:74])[C:7]1:[C:6]4:[C:12](:[C:10]([O:11][H:65]):[C:9]([H:64]):[C:8]:1[H:63])[O:13]2.[O:22]=[C:23]([O:24][H:78])[C@@:25]1([H:79])[O:26][C@@:27]([O:28][P:29](=[O:30])([O:31][H:80])[O:32][P:33](=[O:34])([O:35][H:81])[O:36][C:37]([C@@:38]2([H:82])[O:39][C@:40]([N:41]3:[C:42]([H:83]):[C:43]([H:84]):[C:44](=[O:45]):[N:46]([H:85]):[C:47]:3=[O:48])([H:86])[C@@:49]([O:50][H:87])([H:88])[C@@:51]2([O:52][H:89])[H:90])([H:91])[H:92])([H:93])[C@@:53]([O:54][H:94])([H:95])[C@:55]([O:56][H:96])([H:97])[C@@:57]1([O:58][H:98])[H:99]>>[C:1]([N:2]1[C:3]([H:59])([H:60])[C:4]([H:61])([H:62])[C@:5]23[C:6]4:[C:7]5:[C:8]([H:63]):[C:9]([H:64]):[C:10]([O:11][H:65]):[C:12]:4[O:13][C@@:14]2([H:66])[C@:15]([O:16][C@:27]2([H:93])[O:26][C@@:25]([C:23](=[O:22])[O:24][H:78])([H:79])[C@:57]([O:58][H:98])([H:99])[C@@:55]([O:56][H:96])([H:97])[C@:53]2([O:54][H:94])[H:95])([H:68])[C:17]([H:69])=[C:18]([H:70])[C@@:19]3([H:71])[C@@:20]1([H:72])[C:21]5([H:73])[H:74])([H:75])([H:76])[H:77].[H][O:28][P:29](=[O:30])([O:31][H:80])[O:32][P:33](=[O:34])([O:35][H:81])[O:36][C:37]([C@@:38]1([H:82])[O:39][C@:40]([N:41]2:[C:42]([H:83]):[C:43]([H:84]):[C:44](=[O:45]):[N:46]([H:85]):[C:47]:2=[O:48])([H:86])[C@@:49]([O:50][H:87])([H:88])[C@@:51]1([O:52][H:89])[H:90])([H:91])[H:92]