SMIRKS
[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])O[P:8]([O:7][C@:6]1([H:99])[C@@:5]([N:4]([C:2]([C:1]([H:109])([H:110])[H:111])=[O:3])[H:108])([H:85])[C@:38]([O:39][H:106])([H:107])[C@@:36]([O:37][H:104])([H:105])[C@:33]([C:34]([O:35][H:100])([H:101])[H:102])([H:103])[O:32]1)(=[O:9])[O:10][H:86].[H][O:83][P:81]([O:80][C:79]([C:78](=[C:76]([C:75]([C:74]([C:73](=[C:71]([C:70]([C:69]([C:68](=[C:66]([C:65]([C:64]([C:63](=[C:61]([C:60]([C:59]([C:58](=[C:56]([C:55]([C:54]([C:53](=[C:51]([C:50]([C:49]([C:48](=[C:46]([C:45]([C:44]([C:43](=[C:41]([C:40]([H:176])([H:177])[H:178])[C:42]([H:112])([H:113])[H:114])[H:175])([H:173])[H:174])([H:171])[H:172])[C:47]([H:115])([H:116])[H:117])[H:170])([H:168])[H:169])([H:166])[H:167])[C:52]([H:118])([H:119])[H:120])[H:165])([H:163])[H:164])([H:161])[H:162])[C:57]([H:121])([H:122])[H:123])[H:160])([H:158])[H:159])([H:156])[H:157])[C:62]([H:124])([H:125])[H:126])[H:155])([H:153])[H:154])([H:151])[H:152])[C:67]([H:127])([H:128])[H:129])[H:150])([H:148])[H:149])([H:146])[H:147])[C:72]([H:130])([H:131])[H:132])[H:145])([H:143])[H:144])([H:141])[H:142])[C:77]([H:133])([H:134])[H:135])[H:140])([H:138])[H:139])(=[O:82])[O:84][H:137]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:85])[C@:6]([O:7][P:8](=[O:9])([O:10][H:86])[O:83][P:81]([O:80][C:79]([C:78](=[C:76]([C:75]([C:74]([C:73](=[C:71]([C:70]([C:69]([C:68](=[C:66]([C:65]([C:64]([C:63](=[C:61]([C:60]([C:59]([C:58](=[C:56]([C:55]([C:54]([C:53](=[C:51]([C:50]([C:49]([C:48](=[C:46]([C:45]([C:44]([C:43](=[C:41]([C:40]([H:176])([H:177])[H:178])[C:42]([H:112])([H:113])[H:114])[H:175])([H:173])[H:174])([H:171])[H:172])[C:47]([H:115])([H:116])[H:117])[H:170])([H:168])[H:169])([H:166])[H:167])[C:52]([H:118])([H:119])[H:120])[H:165])([H:163])[H:164])([H:161])[H:162])[C:57]([H:121])([H:122])[H:123])[H:160])([H:158])[H:159])([H:156])[H:157])[C:62]([H:124])([H:125])[H:126])[H:155])([H:153])[H:154])([H:151])[H:152])[C:67]([H:127])([H:128])[H:129])[H:150])([H:148])[H:149])([H:146])[H:147])[C:72]([H:130])([H:131])[H:132])[H:145])([H:143])[H:144])([H:141])[H:142])[C:77]([H:133])([H:134])[H:135])[H:140])([H:138])[H:139])(=[O:82])[O:84][H:137])([H:99])[O:32][C@@:33]([C:34]([O:35][H:100])([H:101])[H:102])([H:103])[C@:36]([O:37][H:104])([H:105])[C@@:38]1([O:39][H:106])[H:107])[H:108])([H:109])([H:110])[H:111]
Derived Operators
EVODEX.1-F293 - Elemental Balance
| P | -1 |
| O | -9 |
| C | -9 |
| N | -2 |
| H | -13 |
EVODEX.1-M144 - Mass Difference
-324.03589
EVODEX.1-E1058 - Reaction Operator E
[#15:17]-[#8:19]-[H].[#8]=[#6]1:[#6](-[H]):[#6](-[H]):[#7](-[#6@]2(-[H])-[#8]-[#6@@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#15:35](=[#8:36])(-[#8:37])-[#8:38])(-[H])-[H])(-[H])-[#6@](-[#8]-[H])(-[H])-[#6@]-2(-[#8]-[H])-[H]):[#6](=[#8]):[#7]:1-[H]>>[#15:17]-[#8:19]-[#15:35](=[#8:36])(-[#8:37])-[#8:38]
EVODEX.1-C891 - Reaction Operator C
([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].[#6@:38]-[#6@@:36]-[#6@:33]).[H]-[#8:83]>>([#15:8]-[#8:83].[#6@@:33]-[#6@:36]-[#6@@:38])
EVODEX.1-N1113 - Reaction Operator N
([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](-[#8:7])(=[#8:9])-[#8:10].[#8:39]-[#6@@:38](-[#6@@:5])(-[H:107])-[#6@@:36](-[#8:37])(-[H:105])-[#6@:33](-[#6:34])(-[H:103])-[#8:32]).[H]-[#8:83]-[#15:81]>>([#8:7]-[#15:8](=[#8:9])(-[#8:10])-[#8:83]-[#15:81].[#8:32]-[#6@@:33](-[#6:34])(-[H:103])-[#6@:36](-[#8:37])(-[H:105])-[#6@@:38](-[#6@@:5])(-[#8:39])-[H:107])
EVODEX.1-Em31 - Reaction Operator Em
[H]-[#8:27]-[#15:25].[#15]-[#8]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]>>[#15:25]-[#8:27]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]
EVODEX.1-Nm32 - Reaction Operator Nm
[H]-[#8:27]-[#15:25].[#15]-[#8]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]>>[#15:25]-[#8:27]-[#15:44](-[#8:43])(=[#8:45])-[#8:46]
Source Full Reactions
EVODEX.1-R4536
[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:85])[C@:6]([O:7][P:8](=[O:9])([O:10][H:86])[O:11][P:12](=[O:13])([O:14][H:87])[O:15][C:16]([C@@:17]2([H:88])[O:18][C@:19]([N:20]3:[C:21]([H:89]):[C:22]([H:90]):[C:23](=[O:24]):[N:25]([H:91]):[C:26]:3=[O:27])([H:92])[C@@:28]([O:29][H:93])([H:94])[C@@:30]2([O:31][H:95])[H:96])([H:97])[H:98])([H:99])[O:32][C@@:33]([C:34]([O:35][H:100])([H:101])[H:102])([H:103])[C@:36]([O:37][H:104])([H:105])[C@@:38]1([O:39][H:106])[H:107])[H:108])([H:109])([H:110])[H:111].[H][O:83][P:81]([O:80][C:79]([C:78](=[C:76]([C:75]([C:74]([C:73](=[C:71]([C:70]([C:69]([C:68](=[C:66]([C:65]([C:64]([C:63](=[C:61]([C:60]([C:59]([C:58](=[C:56]([C:55]([C:54]([C:53](=[C:51]([C:50]([C:49]([C:48](=[C:46]([C:45]([C:44]([C:43](=[C:41]([C:40]([H:176])([H:177])[H:178])[C:42]([H:112])([H:113])[H:114])[H:175])([H:173])[H:174])([H:171])[H:172])[C:47]([H:115])([H:116])[H:117])[H:170])([H:168])[H:169])([H:166])[H:167])[C:52]([H:118])([H:119])[H:120])[H:165])([H:163])[H:164])([H:161])[H:162])[C:57]([H:121])([H:122])[H:123])[H:160])([H:158])[H:159])([H:156])[H:157])[C:62]([H:124])([H:125])[H:126])[H:155])([H:153])[H:154])([H:151])[H:152])[C:67]([H:127])([H:128])[H:129])[H:150])([H:148])[H:149])([H:146])[H:147])[C:72]([H:130])([H:131])[H:132])[H:145])([H:143])[H:144])([H:141])[H:142])[C:77]([H:133])([H:134])[H:135])[H:140])([H:138])[H:139])(=[O:82])[O:84][H:137]>>[C:1]([C:2](=[O:3])[N:4]([C@@:5]1([H:85])[C@:6]([O:7][P:8](=[O:9])([O:10][H:86])[O:83][P:81]([O:80][C:79]([C:78](=[C:76]([C:75]([C:74]([C:73](=[C:71]([C:70]([C:69]([C:68](=[C:66]([C:65]([C:64]([C:63](=[C:61]([C:60]([C:59]([C:58](=[C:56]([C:55]([C:54]([C:53](=[C:51]([C:50]([C:49]([C:48](=[C:46]([C:45]([C:44]([C:43](=[C:41]([C:40]([H:176])([H:177])[H:178])[C:42]([H:112])([H:113])[H:114])[H:175])([H:173])[H:174])([H:171])[H:172])[C:47]([H:115])([H:116])[H:117])[H:170])([H:168])[H:169])([H:166])[H:167])[C:52]([H:118])([H:119])[H:120])[H:165])([H:163])[H:164])([H:161])[H:162])[C:57]([H:121])([H:122])[H:123])[H:160])([H:158])[H:159])([H:156])[H:157])[C:62]([H:124])([H:125])[H:126])[H:155])([H:153])[H:154])([H:151])[H:152])[C:67]([H:127])([H:128])[H:129])[H:150])([H:148])[H:149])([H:146])[H:147])[C:72]([H:130])([H:131])[H:132])[H:145])([H:143])[H:144])([H:141])[H:142])[C:77]([H:133])([H:134])[H:135])[H:140])([H:138])[H:139])(=[O:82])[O:84][H:137])([H:99])[O:32][C@@:33]([C:34]([O:35][H:100])([H:101])[H:102])([H:103])[C@:36]([O:37][H:104])([H:105])[C@@:38]1([O:39][H:106])[H:107])[H:108])([H:109])([H:110])[H:111].[H][O:11][P:12](=[O:13])([O:14][H:87])[O:15][C:16]([C@@:17]1([H:88])[O:18][C@:19]([N:20]2:[C:21]([H:89]):[C:22]([H:90]):[C:23](=[O:24]):[N:25]([H:91]):[C:26]:2=[O:27])([H:92])[C@@:28]([O:29][H:93])([H:94])[C@@:30]1([O:31][H:95])[H:96])([H:97])[H:98]