SMIRKS
[H][O:42][C:41]([C@:40]1([H:123])[C@:3]([C:2]([C:1]([H:126])([H:127])[H:128])([H:124])[H:125])([H:78])[O:4][C:5](=[O:6])[C:7]([H:79])([H:80])[C@:8]([O:9][H:81])([H:82])[C@@:10]([C:11]([H:83])([H:84])[H:85])([H:86])[C@:12]([O:13][C@:14]2([H:87])[O:15][C@@:16]([C:17]([H:88])([H:89])[H:90])([H:91])[C@:18]([O:19][H:92])([H:93])[C@@:20]([N:21]([C:22]([H:94])([H:95])[H:96])[C:23]([H:97])([H:98])[H:99])([H:100])[C@:24]2([O:25][H:101])[H:102])([H:103])[C@:26]([C:27]([C:28](=[O:29])[H:104])([H:105])[H:106])([H:107])[C:30]([H:108])([H:109])[C@:31]([C:32]([H:110])([H:111])[H:112])([H:113])[C:33](=[O:34])[C:35]([H:114])=[C:36]([H:115])[C:37]([C:38]([H:116])([H:117])[H:118])=[C:39]1[H:119])([H:121])[H:122].[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@@:62]1([H:137])[O:63][C@@:64]([C:65]([H:138])([H:139])[H:140])([H:141])[C@:66]([O:67][H:142])([H:143])[C@:68]([O:69][H:144])([H:145])[C@:70]1([O:71][H:146])[H:147]>>[C:1]([C:2]([C@@:3]1([H:78])[O:4][C:5](=[O:6])[C:7]([H:79])([H:80])[C@:8]([O:9][H:81])([H:82])[C@@:10]([C:11]([H:83])([H:84])[H:85])([H:86])[C@:12]([O:13][C@:14]2([H:87])[O:15][C@@:16]([C:17]([H:88])([H:89])[H:90])([H:91])[C@:18]([O:19][H:92])([H:93])[C@@:20]([N:21]([C:22]([H:94])([H:95])[H:96])[C:23]([H:97])([H:98])[H:99])([H:100])[C@:24]2([O:25][H:101])[H:102])([H:103])[C@:26]([C:27]([C:28](=[O:29])[H:104])([H:105])[H:106])([H:107])[C:30]([H:108])([H:109])[C@:31]([C:32]([H:110])([H:111])[H:112])([H:113])[C:33](=[O:34])[C:35]([H:114])=[C:36]([H:115])[C:37]([C:38]([H:116])([H:117])[H:118])=[C:39]([H:119])[C@@:40]1([C:41]([O:42][C@:62]1([H:137])[O:63][C@@:64]([C:65]([H:138])([H:139])[H:140])([H:141])[C@:66]([O:67][H:142])([H:143])[C@:68]([O:69][H:144])([H:145])[C@:70]1([O:71][H:146])[H:147])([H:121])[H:122])[H:123])([H:124])[H:125])([H:126])([H:127])[H:128]
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-C1257 - Reaction Operator C
([H]-[#8:42].[#6@:40]-[#6@:3]).[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@@:62]>>([#8:42]-[#6@:62].[#6@@:3]-[#6@@:40])
EVODEX.1-N1567 - Reaction Operator N
[H]-[#8:42]-[#6:41]-[#6@:40](-[H:123])(-[#6@:3](-[#6:2])(-[H:78])-[#8:4])-[#6:39].[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@@:62](-[H:137])(-[#8:63])-[#6@:70]>>[#6:2]-[#6@@:3](-[H:78])(-[#8:4])-[#6@:40](-[#6:39])(-[#6:41]-[#8:42]-[#6@:62](-[H:137])(-[#8:63])-[#6@:70])-[H:123]
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-R3149
[H][O:42][C:41]([C@:40]1([H:123])[C@:3]([C:2]([C:1]([H:126])([H:127])[H:128])([H:124])[H:125])([H:78])[O:4][C:5](=[O:6])[C:7]([H:79])([H:80])[C@:8]([O:9][H:81])([H:82])[C@@:10]([C:11]([H:83])([H:84])[H:85])([H:86])[C@:12]([O:13][C@:14]2([H:87])[O:15][C@@:16]([C:17]([H:88])([H:89])[H:90])([H:91])[C@:18]([O:19][H:92])([H:93])[C@@:20]([N:21]([C:22]([H:94])([H:95])[H:96])[C:23]([H:97])([H:98])[H:99])([H:100])[C@:24]2([O:25][H:101])[H:102])([H:103])[C@:26]([C:27]([C:28](=[O:29])[H:104])([H:105])[H:106])([H:107])[C:30]([H:108])([H:109])[C@:31]([C:32]([H:110])([H:111])[H:112])([H:113])[C:33](=[O:34])[C:35]([H:114])=[C:36]([H:115])[C:37]([C:38]([H:116])([H:117])[H:118])=[C:39]1[H:119])([H:121])[H:122].[C:43]([C:44]1:[C:45]([H:129]):[N:46]([C@@:47]2([H:130])[C:48]([H:131])([H:132])[C@@:49]([O:50][H:133])([H:134])[C@:51]([C:52]([O:53][P:54](=[O:55])([O:56][H:135])[O:57][P:58](=[O:59])([O:60][H:136])[O:61][C@@:62]3([H:137])[O:63][C@@:64]([C:65]([H:138])([H:139])[H:140])([H:141])[C@:66]([O:67][H:142])([H:143])[C@:68]([O:69][H:144])([H:145])[C@:70]3([O:71][H:146])[H:147])([H:148])[H:149])([H:150])[O:72]2):[C:73](=[O:74]):[N:75]([H:151]):[C:76]:1=[O:77])([H:152])([H:153])[H:154]>>[C:1]([C:2]([C@@:3]1([H:78])[O:4][C:5](=[O:6])[C:7]([H:79])([H:80])[C@:8]([O:9][H:81])([H:82])[C@@:10]([C:11]([H:83])([H:84])[H:85])([H:86])[C@:12]([O:13][C@:14]2([H:87])[O:15][C@@:16]([C:17]([H:88])([H:89])[H:90])([H:91])[C@:18]([O:19][H:92])([H:93])[C@@:20]([N:21]([C:22]([H:94])([H:95])[H:96])[C:23]([H:97])([H:98])[H:99])([H:100])[C@:24]2([O:25][H:101])[H:102])([H:103])[C@:26]([C:27]([C:28](=[O:29])[H:104])([H:105])[H:106])([H:107])[C:30]([H:108])([H:109])[C@:31]([C:32]([H:110])([H:111])[H:112])([H:113])[C:33](=[O:34])[C:35]([H:114])=[C:36]([H:115])[C:37]([C:38]([H:116])([H:117])[H:118])=[C:39]([H:119])[C@@:40]1([C:41]([O:42][C@:62]1([H:137])[O:63][C@@:64]([C:65]([H:138])([H:139])[H:140])([H:141])[C@:66]([O:67][H:142])([H:143])[C@:68]([O:69][H:144])([H:145])[C@:70]1([O:71][H:146])[H:147])([H:121])[H:122])[H:123])([H:124])[H:125])([H:126])([H:127])[H:128].[H][O:61][P:58]([O:57][P:54]([O:53][C:52]([C@:51]1([H:150])[C@:49]([O:50][H:133])([H:134])[C:48]([H:131])([H:132])[C@@:47]([N:46]2:[C:45]([H:129]):[C:44]([C:43]([H:152])([H:153])[H:154]):[C:76](=[O:77]):[N:75]([H:151]):[C:73]:2=[O:74])([H:130])[O:72]1)([H:148])[H:149])(=[O:55])[O:56][H:135])(=[O:59])[O:60][H:136]