SMIRKS
[C:1](=[C:2]([C:3]([H:86])([H:87])[H:88])[C:4](=[O:5])[O:6][H:89])([H:90])[H:91]>>[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:4]([C:2](=[C:1]([H:90])[H:91])[C:3]([H:86])([H:87])[H:88])=[O:5])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:6][H:89]
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-R7227
[C:1](=[C:2]([C:3]([H:86])([H:87])[H:88])[C:4](=[O:5])[O:6][H:89])([H:90])[H:91].[H][S:54][C:53]([C:52]([N:51]([C:49]([C:48]([C:47]([N:46]([C:44]([C@@:42]([C:8]([C:7]([H:125])([H:126])[H:127])([C:9]([H:92])([H:93])[H:94])[C:10]([O:11][P:12](=[O:13])([O:14][H:95])[O:15][P:16](=[O:17])([O:18][H:96])[O:19][C:20]([C@@:21]1([H:97])[O:22][C@:23]([N:24]2:[C:25]([H:98]):[N:26]:[C:27]3:[C:28]([N:29]([H:99])[H:100]):[N:30]:[C:31]([H:101]):[N:32]:[C:33]:2:3)([H:102])[C@@:34]([O:35][H:103])([H:104])[C@@:36]1([O:37][P:38](=[O:39])([O:40][H:105])[O:41][H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([O:43][H:112])[H:124])=[O:45])[H:123])([H:121])[H:122])([H:119])[H:120])=[O:50])[H:118])([H:116])[H:117])([H:114])[H:115].[N:55]([C:56]1:[N:57]:[C:58]([H:128]):[N:59]:[C:60]2:[C:61]:1:[N:62]:[C:63]([H:129]):[N:64]:2[C@:65]1([H:130])[O:66][C@@:67]([C:68]([O:69][P:70](=[O:71])([O:72][H:131])[O:73][P:74](=[O:75])([O:76][H:132])[O:77][P:78](=[O:79])([O:80][H:133])[O:81][H:134])([H:135])[H:136])([H:137])[C@:82]([O:83][H:138])([H:139])[C@:84]1([O:85][H:140])[H:141])([H:142])[H:143]>>[C:1](=[C:2]([C:3]([H:86])([H:87])[H:88])[C:4](=[O:5])[S:54][C:53]([C:52]([N:51]([C:49]([C:48]([C:47]([N:46]([C:44]([C@@:42]([C:8]([C:7]([H:125])([H:126])[H:127])([C:9]([H:92])([H:93])[H:94])[C:10]([O:11][P:12](=[O:13])([O:14][H:95])[O:15][P:16](=[O:17])([O:18][H:96])[O:19][C:20]([C@@:21]1([H:97])[O:22][C@:23]([N:24]2:[C:25]([H:98]):[N:26]:[C:27]3:[C:28]([N:29]([H:99])[H:100]):[N:30]:[C:31]([H:101]):[N:32]:[C:33]:2:3)([H:102])[C@@:34]([O:35][H:103])([H:104])[C@@:36]1([O:37][P:38](=[O:39])([O:40][H:105])[O:41][H:106])[H:107])([H:108])[H:109])([H:110])[H:111])([O:43][H:112])[H:124])=[O:45])[H:123])([H:121])[H:122])([H:119])[H:120])=[O:50])[H:118])([H:116])[H:117])([H:114])[H:115])([H:90])[H:91].[O:6]([P:70]([O:69][C:68]([C@@:67]1([H:137])[O:66][C@:65]([N:64]2:[C:60]3:[N:59]:[C:58]([H:128]):[N:57]:[C:56]([N:55]([H:142])[H:143]):[C:61]:3:[N:62]:[C:63]:2[H:129])([H:130])[C@@:84]([O:85][H:140])([H:141])[C@@:82]1([O:83][H:138])[H:139])([H:135])[H:136])(=[O:71])[O:72][H:131])[H:89].[H][O:73][P:74](=[O:75])([O:76][H:132])[O:77][P:78](=[O:79])([O:80][H:133])[O:81][H:134]