SMIRKS
[H][N:4]([C:2]([C:1]([H:118])([H:119])[H:120])=[O:3])[C:5]([C@@:6]1([H:87])[O:7][C@@:8]([O:9][C@@:10]2([H:88])[C@@:11]([O:12][H:89])([H:90])[C@:13]([O:14][H:91])([H:92])[C@@:15]([N:16]([C:17]([C:18]([H:93])([H:94])[H:95])=[O:19])[H:96])([H:97])[C@:20]([O:21][H:98])([H:99])[C@@:22]2([N:23]([C:24]([C:25]([H:100])([H:101])[H:102])=[O:26])[H:103])[H:104])([H:105])[C@@:27]([N:28]([C:29]([C:30]([H:106])([H:107])[H:108])=[O:31])[H:109])([H:110])[C@:32]([O:33][H:111])([H:112])[C@@:34]1([O:35][H:113])[H:114])([H:115])[H:116].[H]O[C@]1([H])[C@]([H])(OP(=O)(O[H])O[H])[C@@]([H])(C([H])([H])OP(=O)(O[H])OP(=O)(O[H])OC([H])([H])C(C([H])([H])[H])(C([H])([H])[H])[C@@]([H])(O[H])C(=O)N([H])C([H])([H])C([H])([H])C(=O)N([H])C([H])([H])C([H])([H])S[C:37]([C:36]([H:156])([H:157])[H:158])=[O:38])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[C:1]([C:2](=[O:3])[N:4]([C:5]([C@@:6]1([H:87])[O:7][C@@:8]([O:9][C@@:10]2([H:88])[C@@:11]([O:12][H:89])([H:90])[C@:13]([O:14][H:91])([H:92])[C@@:15]([N:16]([C:17]([C:18]([H:93])([H:94])[H:95])=[O:19])[H:96])([H:97])[C@:20]([O:21][H:98])([H:99])[C@@:22]2([N:23]([C:24]([C:25]([H:100])([H:101])[H:102])=[O:26])[H:103])[H:104])([H:105])[C@@:27]([N:28]([C:29]([C:30]([H:106])([H:107])[H:108])=[O:31])[H:109])([H:110])[C@:32]([O:33][H:111])([H:112])[C@@:34]1([O:35][H:113])[H:114])([H:115])[H:116])[C:37]([C:36]([H:156])([H:157])[H:158])=[O:38])([H:118])([H:119])[H:120]
Derived Operators
EVODEX.1-F49 - Elemental Balance
| P | -3 |
| O | -16 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -36 |
EVODEX.1-M7 - Mass Difference
-767.1154799999999
EVODEX.1-E545 - Reaction Operator E
[#6:1]-[#6:2](=[#8:3])-[#16]-[#6](-[#6](-[#7](-[#6](=[#8])-[#6](-[#6](-[#7](-[#6](=[#8])-[#6@](-[#8]-[H])(-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[#6@@]1(-[H])-[#8]-[#6@](-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)(-[H])-[#6@@](-[#8]-[H])(-[H])-[#6@@]-1(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H].[#6:69]-[#7:70](-[H])-[#6:71]>>[#6:1]-[#6:2](=[#8:3])-[#7:70](-[#6:69])-[#6:71]
EVODEX.1-C32 - Reaction Operator C
[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:14])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#7:83]>>[#6:14]-[#7:83]
EVODEX.1-N349 - Reaction Operator N
[H]-[#8]-[#6@]1(-[H])-[#6@](-[H])(-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6](-[H])(-[H])-[#6](-[#6](-[H])(-[H])-[H])(-[#6](-[H])(-[H])-[H])-[#6@@](-[H])(-[#8]-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](=[#8])-[#7](-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#16]-[#6:2](-[#6:1])=[#8:3])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#7:70](-[#6:69])-[#6:71]>>[#6:1]-[#6:2](=[#8:3])-[#7:70](-[#6:69])-[#6:71]
EVODEX.1-Em445 - Reaction Operator Em
[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#7:70](-[#6:69])-[#6:71]>>[#6:1]-[#6:2](=[#8:3])-[#7:70](-[#6:69])-[#6:71]
EVODEX.1-Nm398 - Reaction Operator Nm
[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#7:70](-[#6:69])-[#6:71]>>[#6:1]-[#6:2](=[#8:3])-[#7:70](-[#6:69])-[#6:71]
Source Full Reactions
EVODEX.1-R2765
[H][N:4]([C:2]([C:1]([H:118])([H:119])[H:120])=[O:3])[C:5]([C@@:6]1([H:87])[O:7][C@@:8]([O:9][C@@:10]2([H:88])[C@@:11]([O:12][H:89])([H:90])[C@:13]([O:14][H:91])([H:92])[C@@:15]([N:16]([C:17]([C:18]([H:93])([H:94])[H:95])=[O:19])[H:96])([H:97])[C@:20]([O:21][H:98])([H:99])[C@@:22]2([N:23]([C:24]([C:25]([H:100])([H:101])[H:102])=[O:26])[H:103])[H:104])([H:105])[C@@:27]([N:28]([C:29]([C:30]([H:106])([H:107])[H:108])=[O:31])[H:109])([H:110])[C@:32]([O:33][H:111])([H:112])[C@@:34]1([O:35][H:113])[H:114])([H:115])[H:116].[C:36]([C:37](=[O:38])[S:39][C:40]([C:41]([N:42]([C:43](=[O:44])[C:45]([C:46]([N:47]([C:48](=[O:49])[C@:50]([O:51][H:121])([C:52]([C:53]([H:122])([H:123])[H:124])([C:54]([H:125])([H:126])[H:127])[C:55]([O:56][P:57](=[O:58])([O:59][H:128])[O:60][P:61](=[O:62])([O:63][H:129])[O:64][C:65]([C@@:66]1([H:130])[O:67][C@:68]([N:69]2:[C:70]([H:131]):[N:71]:[C:72]3:[C:73]([N:74]([H:132])[H:133]):[N:75]:[C:76]([H:134]):[N:77]:[C:78]:2:3)([H:135])[C@@:79]([O:80][H:136])([H:137])[C@@:81]1([O:82][P:83](=[O:84])([O:85][H:138])[O:86][H:139])[H:140])([H:141])[H:142])([H:143])[H:144])[H:145])[H:146])([H:147])[H:148])([H:149])[H:150])[H:151])([H:152])[H:153])([H:154])[H:155])([H:156])([H:157])[H:158]>>[C:1]([C:2](=[O:3])[N:4]([C:5]([C@@:6]1([H:87])[O:7][C@@:8]([O:9][C@@:10]2([H:88])[C@@:11]([O:12][H:89])([H:90])[C@:13]([O:14][H:91])([H:92])[C@@:15]([N:16]([C:17]([C:18]([H:93])([H:94])[H:95])=[O:19])[H:96])([H:97])[C@:20]([O:21][H:98])([H:99])[C@@:22]2([N:23]([C:24]([C:25]([H:100])([H:101])[H:102])=[O:26])[H:103])[H:104])([H:105])[C@@:27]([N:28]([C:29]([C:30]([H:106])([H:107])[H:108])=[O:31])[H:109])([H:110])[C@:32]([O:33][H:111])([H:112])[C@@:34]1([O:35][H:113])[H:114])([H:115])[H:116])[C:37]([C:36]([H:156])([H:157])[H:158])=[O:38])([H:118])([H:119])[H:120].[H][S:39][C:40]([C:41]([N:42]([C:43](=[O:44])[C:45]([C:46]([N:47]([C:48](=[O:49])[C@:50]([O:51][H:121])([C:52]([C:53]([H:122])([H:123])[H:124])([C:54]([H:125])([H:126])[H:127])[C:55]([O:56][P:57](=[O:58])([O:59][H:128])[O:60][P:61](=[O:62])([O:63][H:129])[O:64][C:65]([C@@:66]1([H:130])[O:67][C@:68]([N:69]2:[C:70]([H:131]):[N:71]:[C:72]3:[C:73]([N:74]([H:132])[H:133]):[N:75]:[C:76]([H:134]):[N:77]:[C:78]:2:3)([H:135])[C@@:79]([O:80][H:136])([H:137])[C@@:81]1([O:82][P:83](=[O:84])([O:85][H:138])[O:86][H:139])[H:140])([H:141])[H:142])([H:143])[H:144])[H:145])[H:146])([H:147])[H:148])([H:149])[H:150])[H:151])([H:152])[H:153])([H:154])[H:155]