SMIRKS
[O:80]=[C:81]([O:82][H:148])[C:83](=[C:84]([C:85]([C:86]([C@:87]1([H:149])[S:88][C:89]([H:150])([H:151])[C@:90]2([H:152])[N:91]([H:153])[C:92](=[O:93])[N:94]([H:154])[C@:95]12[H:155])([H:156])[H:157])([H:158])[H:159])[H:160])[H:161]>>[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:81](=[O:80])[C:83](=[C:84]([C:85]([C:86]([C@:87]2([H:149])[S:88][C:89]([H:150])([H:151])[C@:90]3([H:152])[N:91]([H:153])[C:92](=[O:93])[N:94]([H:154])[C@:95]23[H:155])([H:156])[H:157])([H:158])[H:159])[H:160])[H:161])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H]O[C@@]1([H])[C@@]([H])(O[H])[C@]([H])(N2:C([H]):N:C3:C(N([H])[H]):N:C([H]):N:C:3:2)O[C@]1([H])C([H])([H])OP(=O)(O[H])[O:82][H:148]
Derived Operators
EVODEX.1-F122 - Elemental Balance
| P | 4 |
| O | 22 |
| C | 31 |
| S | 1 |
| N | 12 |
| H | 48 |
EVODEX.1-M112 - Mass Difference
1096.1681399999998
EVODEX.1-C151 - Reaction Operator C
[#6:81]-[#8:82]>>[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]-[#6:81])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:82]
EVODEX.1-N67 - Reaction Operator N
[#8:80]=[#6:81](-[#8:82]-[H:144])-[#6:83]>>[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]-[#6:81](=[#8:80])-[#6:83])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8]-[#6@@]1(-[H])-[#6@@](-[H])(-[#8]-[H])-[#6@](-[H])(-[#7]2:[#6](-[H]):[#7]:[#6]3:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:2:3)-[#8]-[#6@]-1(-[H])-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8:82]-[H:144]
EVODEX.1-Em794 - Reaction Operator Em
[#8:80]=[#6:81](-[#8:82])-[#6:83]=[#6:84]>>[#6]-[#16]-[#6:81](=[#8:80])-[#6:83]=[#6:84].[#8]-[#15](=[#8])(-[#8])-[#8:82]
EVODEX.1-Nm66 - Reaction Operator Nm
[#6:2]-[#6:9](=[#8:10])-[#8:11]>>[#6]-[#16]-[#6:9](-[#6:2])=[#8:10].[#8]-[#15](=[#8])(-[#8])-[#8:11]
Source Full Reactions
EVODEX.1-R7246
[H][S:48][C:47]([C:46]([N:45]([C:43]([C:42]([C:41]([N:40]([C:38]([C@@:36]([C:2]([C:1]([H:129])([H:130])[H:131])([C:3]([H:96])([H:97])[H:98])[C:4]([O:5][P:6](=[O:7])([O:8][H:99])[O:9][P:10](=[O:11])([O:12][H:100])[O:13][C:14]([C@@:15]1([H:101])[O:16][C@:17]([N:18]2:[C:19]([H:102]):[N:20]:[C:21]3:[C:22]([N:23]([H:103])[H:104]):[N:24]:[C:25]([H:105]):[N:26]:[C:27]:2:3)([H:106])[C@@:28]([O:29][H:107])([H:108])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:109])[O:35][H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([O:37][H:116])[H:128])=[O:39])[H:127])([H:125])[H:126])([H:123])[H:124])=[O:44])[H:122])([H:120])[H:121])([H:118])[H:119].[N:49]([C:50]1:[N:51]:[C:52]([H:132]):[N:53]:[C:54]2:[C:55]:1:[N:56]:[C:57]([H:133]):[N:58]:2[C@:59]1([H:134])[O:60][C@@:61]([C:62]([O:63][P:64](=[O:65])([O:66][H:135])[O:67][P:68](=[O:69])([O:70][H:136])[O:71][P:72](=[O:73])([O:74][H:137])[O:75][H:138])([H:139])[H:140])([H:141])[C@:76]([O:77][H:142])([H:143])[C@:78]1([O:79][H:144])[H:145])([H:146])[H:147].[O:80]=[C:81]([O:82][H:148])[C:83](=[C:84]([C:85]([C:86]([C@:87]1([H:149])[S:88][C:89]([H:150])([H:151])[C@:90]2([H:152])[N:91]([H:153])[C:92](=[O:93])[N:94]([H:154])[C@:95]12[H:155])([H:156])[H:157])([H:158])[H:159])[H:160])[H:161]>>[C:1]([C:2]([C:3]([H:96])([H:97])[H:98])([C:4]([O:5][P:6](=[O:7])([O:8][H:99])[O:9][P:10](=[O:11])([O:12][H:100])[O:13][C:14]([C@@:15]1([H:101])[O:16][C@:17]([N:18]2:[C:19]([H:102]):[N:20]:[C:21]3:[C:22]([N:23]([H:103])[H:104]):[N:24]:[C:25]([H:105]):[N:26]:[C:27]:2:3)([H:106])[C@@:28]([O:29][H:107])([H:108])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:109])[O:35][H:110])[H:111])([H:112])[H:113])([H:114])[H:115])[C@@:36]([O:37][H:116])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:81](=[O:80])[C:83](=[C:84]([C:85]([C:86]([C@:87]1([H:149])[S:88][C:89]([H:150])([H:151])[C@:90]2([H:152])[N:91]([H:153])[C:92](=[O:93])[N:94]([H:154])[C@:95]12[H:155])([H:156])[H:157])([H:158])[H:159])[H:160])[H:161])([H:118])[H:119])([H:120])[H:121])[H:122])([H:123])[H:124])([H:125])[H:126])[H:127])[H:128])([H:129])([H:130])[H:131].[N:49]([C:50]1:[N:51]:[C:52]([H:132]):[N:53]:[C:54]2:[C:55]:1:[N:56]:[C:57]([H:133]):[N:58]:2[C@:59]1([H:134])[O:60][C@@:61]([C:62]([O:63][P:64](=[O:65])([O:66][H:135])[O:82][H:148])([H:139])[H:140])([H:141])[C@:76]([O:77][H:142])([H:143])[C@:78]1([O:79][H:144])[H:145])([H:146])[H:147].[H][O:67][P:68](=[O:69])([O:70][H:136])[O:71][P:72](=[O:73])([O:74][H:137])[O:75][H:138]