SMIRKS
[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:49](=[O:50])[C:51]([C:52]([C:53](=[O:54])[O:55][H:109])([H:110])[H:111])([H:112])[H:113])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][O:56][C:57]([C@@:58]1([H:128])[O:59][C@:60]([O:61][C:62]2:[C:63]([H:129]):[C:64]3:[C:65]([O:66][H:130]):[C:67]([H:131]):[C:68]([O:69][H:132]):[C:70]([H:133]):[C:71]:3:[O+:72]:[C:73]:2[C:74]2:[C:75]([H:134]):[C:76]([H:135]):[C:77]([O:78][H:136]):[C:79]([O:80][H:137]):[C:81]:2[H:138])([H:139])[C@@:82]([O:83][H:140])([H:141])[C@:84]([O:85][H:142])([H:143])[C@@:86]1([O:87][H:144])[H:145])([H:146])[H:147]>>[C:49](=[O:50])([C:51]([C:52]([C:53](=[O:54])[O:55][H:109])([H:110])[H:111])([H:112])[H:113])[O:56][C:57]([C@@:58]1([H:128])[O:59][C@:60]([O:61][C:62]2:[C:63]([H:129]):[C:64]3:[C:65]([O:66][H:130]):[C:67]([H:131]):[C:68]([O:69][H:132]):[C:70]([H:133]):[C:71]:3:[O+:72]:[C:73]:2[C:74]2:[C:75]([H:134]):[C:76]([H:135]):[C:77]([O:78][H:136]):[C:79]([O:80][H:137]):[C:81]:2[H:138])([H:139])[C@@:82]([O:83][H:140])([H:141])[C@:84]([O:85][H:142])([H:143])[C@@:86]1([O:87][H:144])[H:145])([H:146])[H:147]
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-E539 - 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].[#8:52](-[#6:53])-[H]>>[#6:1]-[#6:2](=[#8:3])-[#8:52]-[#6:53]
EVODEX.1-C5 - 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]-[#6:49])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:61]>>[#6:49]-[#8:61]
EVODEX.1-N3 - 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]-[#6:12](-[#6:11])=[#8:13])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#8:72]-[#6:71]>>[#6:11]-[#6:12](=[#8:13])-[#8:72]-[#6:71]
EVODEX.1-Em48 - Reaction Operator Em
[#6]-[#16]-[#6:12](-[#6:11])=[#8:13].[H]-[#8:72]-[#6:71]>>[#6:11]-[#6:12](=[#8:13])-[#8:72]-[#6:71]
EVODEX.1-Nm40 - Reaction Operator Nm
[#6]-[#16]-[#6:12](-[#6:11])=[#8:13].[H]-[#8:72]-[#6:71]>>[#6:11]-[#6:12](=[#8:13])-[#8:72]-[#6:71]
Source Full Reactions
EVODEX.1-R2135
[C:1]([C:2]([C:3]([H:88])([H:89])[H:90])([C:4]([O:5][P:6](=[O:7])([O:8][H:91])[O:9][P:10](=[O:11])([O:12][H:92])[O:13][C:14]([C@@:15]1([H:93])[O:16][C@:17]([N:18]2:[C:19]([H:94]):[N:20]:[C:21]3:[C:22]([N:23]([H:95])[H:96]):[N:24]:[C:25]([H:97]):[N:26]:[C:27]:2:3)([H:98])[C@@:28]([O:29][H:99])([H:100])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:101])[O:35][H:102])[H:103])([H:104])[H:105])([H:106])[H:107])[C@@:36]([O:37][H:108])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:49](=[O:50])[C:51]([C:52]([C:53](=[O:54])[O:55][H:109])([H:110])[H:111])([H:112])[H:113])([H:114])[H:115])([H:116])[H:117])[H:118])([H:119])[H:120])([H:121])[H:122])[H:123])[H:124])([H:125])([H:126])[H:127].[H][O:56][C:57]([C@@:58]1([H:128])[O:59][C@:60]([O:61][C:62]2:[C:63]([H:129]):[C:64]3:[C:65]([O:66][H:130]):[C:67]([H:131]):[C:68]([O:69][H:132]):[C:70]([H:133]):[C:71]:3:[O+:72]:[C:73]:2[C:74]2:[C:75]([H:134]):[C:76]([H:135]):[C:77]([O:78][H:136]):[C:79]([O:80][H:137]):[C:81]:2[H:138])([H:139])[C@@:82]([O:83][H:140])([H:141])[C@:84]([O:85][H:142])([H:143])[C@@:86]1([O:87][H:144])[H:145])([H:146])[H:147]>>[C:49](=[O:50])([C:51]([C:52]([C:53](=[O:54])[O:55][H:109])([H:110])[H:111])([H:112])[H:113])[O:56][C:57]([C@@:58]1([H:128])[O:59][C@:60]([O:61][C:62]2:[C:63]([H:129]):[C:64]3:[C:65]([O:66][H:130]):[C:67]([H:131]):[C:68]([O:69][H:132]):[C:70]([H:133]):[C:71]:3:[O+:72]:[C:73]:2[C:74]2:[C:75]([H:134]):[C:76]([H:135]):[C:77]([O:78][H:136]):[C:79]([O:80][H:137]):[C:81]:2[H:138])([H:139])[C@@:82]([O:83][H:140])([H:141])[C@:84]([O:85][H:142])([H:143])[C@@:86]1([O:87][H:144])[H:145])([H:146])[H:147].[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:125])([H:126])[H:127])([C:3]([H:88])([H:89])[H:90])[C:4]([O:5][P:6](=[O:7])([O:8][H:91])[O:9][P:10](=[O:11])([O:12][H:92])[O:13][C:14]([C@@:15]1([H:93])[O:16][C@:17]([N:18]2:[C:19]([H:94]):[N:20]:[C:21]3:[C:22]([N:23]([H:95])[H:96]):[N:24]:[C:25]([H:97]):[N:26]:[C:27]:2:3)([H:98])[C@@:28]([O:29][H:99])([H:100])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:101])[O:35][H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([O:37][H:108])[H:124])=[O:39])[H:123])([H:121])[H:122])([H:119])[H:120])=[O:44])[H:118])([H:116])[H:117])([H:114])[H:115]