SMIRKS
[H][O:15][C@@:14]1([H:90])[C@:10]([N:11]([C:12]([H:82])([H:83])[H:84])[C:13]([H:85])([H:86])[H:87])([H:88])[C:9]([H:80])([H:81])[C@@:8]([O:7][C@@:6]2([H:95])[C:5]([H:77])([H:78])[C@@:3]([C:2]([C:1]([H:108])([H:109])[H:110])([H:106])[H:107])([O:4][H:76])[C@@:37]([C:38](=[O:39])[O:40][C:41]([H:102])([H:103])[H:104])([H:105])[C:20]3:[C:19]2:[C:24]([O:25][H:97]):[C:23]2:[C:22](:[C:21]:3[H:96])[C:35](=[O:36])[C:34]3:[C:28](:[C:29]([O:30][H:98]):[C:31]([H:99]):[C:32]([H:100]):[C:33]:3[H:101])[C:26]2=[O:27])([H:79])[O:18][C@:16]1([C:17]([H:91])([H:92])[H:93])[H:94].[H]O[C@@]1([H])C([H])([H])[C@]([H])(N2:C([H]):C(C([H])([H])[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@:61]1([H:119])[C:62]([H:120])([H:121])[C@@:63]([O:64][H:122])([H:123])[C@@:65]([O:66][H:124])([H:125])[C@@:67]([C:68]([H:126])([H:127])[H:128])([H:129])[O:69]1>>[C:1]([C:2]([C@@:3]1([O:4][H:76])[C:5]([H:77])([H:78])[C@@:6]([O:7][C@@:8]2([H:79])[C:9]([H:80])([H:81])[C@@:10]([N:11]([C:12]([H:82])([H:83])[H:84])[C:13]([H:85])([H:86])[H:87])([H:88])[C@@:14]([O:15][C@:61]3([H:119])[C:62]([H:120])([H:121])[C@@:63]([O:64][H:122])([H:123])[C@@:65]([O:66][H:124])([H:125])[C@@:67]([C:68]([H:126])([H:127])[H:128])([H:129])[O:69]3)([H:90])[C@@:16]([C:17]([H:91])([H:92])[H:93])([H:94])[O:18]2)([H:95])[C:19]2:[C:20](:[C:21]([H:96]):[C:22]3:[C:23](:[C:24]:2[O:25][H:97])[C:26](=[O:27])[C:28]2:[C:29]([O:30][H:98]):[C:31]([H:99]):[C:32]([H:100]):[C:33]([H:101]):[C:34]:2[C:35]3=[O:36])[C@:37]1([C:38](=[O:39])[O:40][C:41]([H:102])([H:103])[H:104])[H:105])([H:106])[H:107])([H:108])([H:109])[H:110]
Derived Operators
EVODEX.1-F398 - Elemental Balance
| P | -2 |
| O | -11 |
| C | -10 |
| N | -2 |
| H | -16 |
EVODEX.1-M156 - Mass Difference
-402.0229799999999
EVODEX.1-E1203 - Reaction Operator E
[#6](-[#6]1:[#6](-[H]):[#7](-[#6@@]2(-[H])-[#6](-[H])(-[H])-[#6](-[#8]-[H])(-[H])-[#6@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6@:20](-[H:65])(-[#8:21])-[#6@:27])(-[H])-[H])(-[H])-[#8]-2):[#6](=[#8]):[#7](-[H]):[#6]:1=[#8])(-[H])(-[H])-[H].[#6:37]-[#8:38]-[H]>>[#8:38](-[#6@:20](-[H:65])(-[#8:21])-[#6@:27])-[#6:37]
EVODEX.1-C1068 - Reaction Operator C
([H]-[#8:15].[#6@:10].[#6@@:37].[#6@:16]).[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[#6](-[H])(-[H])-[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@:61]>>([#8:15]-[#6@@:61].[#6@@:10].[#6@@:16].[#6@:37])
EVODEX.1-N1316 - Reaction Operator N
([H]-[#8:15]-[#6@@:14](-[#6@:10](-[#7:11])(-[H:88])-[#6:9])-[#6@@:16](-[#8:18])(-[#6:17])-[H:94].[#6:38]-[#6@:37](-[#6@@:3])(-[H:105])-[#6:20]).[H]-[#8]-[#6@@]1(-[H])-[#6](-[H])(-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#6](-[#6](-[H])(-[H])-[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@:61](-[H:119])(-[#6:62])-[#8:69]>>([#6:9]-[#6@@:10](-[#7:11])(-[H:88])-[#6@@:14](-[#8:15]-[#6@@:61](-[H:119])(-[#6:62])-[#8:69])-[#6@@:16](-[#6:17])(-[H:94])-[#8:18].[#6:20]-[#6@:37](-[#6@@:3])(-[#6:38])-[H:105])
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-R3153
[H][O:15][C@@:14]1([H:90])[C@:10]([N:11]([C:12]([H:82])([H:83])[H:84])[C:13]([H:85])([H:86])[H:87])([H:88])[C:9]([H:80])([H:81])[C@@:8]([O:7][C@@:6]2([H:95])[C:5]([H:77])([H:78])[C@@:3]([C:2]([C:1]([H:108])([H:109])[H:110])([H:106])[H:107])([O:4][H:76])[C@@:37]([C:38](=[O:39])[O:40][C:41]([H:102])([H:103])[H:104])([H:105])[C:20]3:[C:19]2:[C:24]([O:25][H:97]):[C:23]2:[C:22](:[C:21]:3[H:96])[C:35](=[O:36])[C:34]3:[C:28](:[C:29]([O:30][H:98]):[C:31]([H:99]):[C:32]([H:100]):[C:33]:3[H:101])[C:26]2=[O:27])([H:79])[O:18][C@:16]1([C:17]([H:91])([H:92])[H:93])[H:94].[C:42]([C:43]1:[C:44]([H:111]):[N:45]([C@@:46]2([H:112])[C:47]([H:113])([H:114])[C@@:48]([O:49][H:115])([H:116])[C@:50]([C:51]([O:52][P:53](=[O:54])([O:55][H:117])[O:56][P:57](=[O:58])([O:59][H:118])[O:60][C@:61]3([H:119])[C:62]([H:120])([H:121])[C@@:63]([O:64][H:122])([H:123])[C@@:65]([O:66][H:124])([H:125])[C@@:67]([C:68]([H:126])([H:127])[H:128])([H:129])[O:69]3)([H:130])[H:131])([H:132])[O:70]2):[C:71](=[O:72]):[N:73]([H:133]):[C:74]:1=[O:75])([H:134])([H:135])[H:136]>>[C:1]([C:2]([C@@:3]1([O:4][H:76])[C:5]([H:77])([H:78])[C@@:6]([O:7][C@@:8]2([H:79])[C:9]([H:80])([H:81])[C@@:10]([N:11]([C:12]([H:82])([H:83])[H:84])[C:13]([H:85])([H:86])[H:87])([H:88])[C@@:14]([O:15][C@:61]3([H:119])[C:62]([H:120])([H:121])[C@@:63]([O:64][H:122])([H:123])[C@@:65]([O:66][H:124])([H:125])[C@@:67]([C:68]([H:126])([H:127])[H:128])([H:129])[O:69]3)([H:90])[C@@:16]([C:17]([H:91])([H:92])[H:93])([H:94])[O:18]2)([H:95])[C:19]2:[C:20](:[C:21]([H:96]):[C:22]3:[C:23](:[C:24]:2[O:25][H:97])[C:26](=[O:27])[C:28]2:[C:29]([O:30][H:98]):[C:31]([H:99]):[C:32]([H:100]):[C:33]([H:101]):[C:34]:2[C:35]3=[O:36])[C@:37]1([C:38](=[O:39])[O:40][C:41]([H:102])([H:103])[H:104])[H:105])([H:106])[H:107])([H:108])([H:109])[H:110].[H][O:60][P:57]([O:56][P:53]([O:52][C:51]([C@:50]1([H:132])[C@:48]([O:49][H:115])([H:116])[C:47]([H:113])([H:114])[C@@:46]([N:45]2:[C:44]([H:111]):[C:43]([C:42]([H:134])([H:135])[H:136]):[C:74](=[O:75]):[N:73]([H:133]):[C:71]:2=[O:72])([H:112])[O:70]1)([H:130])[H:131])(=[O:54])[O:55][H:117])(=[O:58])[O:59][H:118]