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:116](=[O:117])[C:118]([C:119]([C:120]([C:121]([C:122]([C:123]([C:124]([C:125]([C:126]([C:127]([C:128]([C:129]([C:130]([C:131]([C:132](=[O:133])[O:134][H:240])([H:241])[H:242])([H:243])[H:244])([H:245])[H:246])([H:247])[H:248])([H:249])[H:250])([H:251])[H:252])([H:253])[H:254])([H:255])[H:256])([H:257])[H:258])([H:259])[H:260])([H:261])[H:262])([H:263])[H:264])([H:265])[H:266])([H:267])[H:268])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[H]O[C@@]([H])(C([H])([H])OP(=O)(O[H])O[H])C([H])([H])O[C:116](=[O:117])[C:118]([C:119]([C:120]([C:121]([C:122]([C:123]([C:124]([C:125]([C:126]([C:127]([C:128]([C:129]([C:130]([C:131]([C:132](=[O:133])[O:134][H:240])([H:241])[H:242])([H:243])[H:244])([H:245])[H:246])([H:247])[H:248])([H:249])[H:250])([H:251])[H:252])([H:253])[H:254])([H:255])[H:256])([H:257])[H:258])([H:259])[H:260])([H:261])[H:262])([H:263])[H:264])([H:265])[H:266])([H:267])[H:268]
Derived Operators
EVODEX.1-F325 - Elemental Balance
| P | -2 |
| O | -10 |
| C | -18 |
| S | -1 |
| N | -7 |
| H | -27 |
EVODEX.1-M335 - Mass Difference
-595.10181
EVODEX.1-E1107 - Reaction Operator E
[#6](-[#6](-[#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])-[#6@@](-[#8]-[H])(-[#6](=[#8])-[#7](-[#6](-[#6](-[#6](=[#8])-[#7](-[#6](-[#6](-[#16]-[#6:116](=[#8:117])-[#6:118])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H]>>[#6:116](=[#8:117])(-[#6:118])-[#8]-[#6](-[#6@](-[#6](-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])(-[H])-[H])(-[#8]-[H])-[H])(-[H])-[H]
EVODEX.1-C297 - 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]-[#6:116])-[#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@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6](-[H])(-[H])-[#8]-[#6:116]
EVODEX.1-N336 - 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]-[#6:116](=[#8:117])-[#6:118])-[#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@@](-[H])(-[#6](-[H])(-[H])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H])-[#6](-[H])(-[H])-[#8]-[#6:116](=[#8:117])-[#6:118]
EVODEX.1-Em7 - Reaction Operator Em
[#6]-[#16]-[#6:37](-[#6:36])=[#8:38]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38]
EVODEX.1-Nm8 - Reaction Operator Nm
[#6]-[#16]-[#6:37](-[#6:36])=[#8:38]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38]
Source Full Reactions
EVODEX.1-R2202
[C:1]([C:2]([C:3]([H:155])([H:156])[H:157])([C:4]([O:5][P:6](=[O:7])([O:8][H:158])[O:9][P:10](=[O:11])([O:12][H:159])[O:13][C:14]([C@@:15]1([H:160])[O:16][C@:17]([N:18]2:[C:19]([H:161]):[N:20]:[C:21]3:[C:22]([N:23]([H:162])[H:163]):[N:24]:[C:25]([H:164]):[N:26]:[C:27]:2:3)([H:165])[C@@:28]([O:29][H:166])([H:167])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:168])[O:35][H:169])[H:170])([H:171])[H:172])([H:173])[H:174])[C@@:36]([O:37][H:175])([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]([C:54]([C:55]([C:56]([C:57]([C:58]([C:59]([C:60]([C:61]([C:62]([C:63]([C:64]([C:65](=[O:66])[O:67][H:176])([H:177])[H:178])([H:179])[H:180])([H:181])[H:182])([H:183])[H:184])([H:185])[H:186])([H:187])[H:188])([H:189])[H:190])([H:191])[H:192])([H:193])[H:194])([H:195])[H:196])([H:197])[H:198])([H:199])[H:200])([H:201])[H:202])([H:203])[H:204])([H:205])[H:206])([H:207])[H:208])[H:209])([H:210])[H:211])([H:212])[H:213])[H:214])[H:215])([H:216])([H:217])[H:218].[C:68]([C:69]([C:70]([H:219])([H:220])[H:221])([C:71]([O:72][P:73](=[O:74])([O:75][H:222])[O:76][P:77](=[O:78])([O:79][H:223])[O:80][C:81]([C@@:82]1([H:224])[O:83][C@:84]([N:85]2:[C:86]([H:225]):[N:87]:[C:88]3:[C:89]([N:90]([H:226])[H:227]):[N:91]:[C:92]([H:228]):[N:93]:[C:94]:2:3)([H:229])[C@@:95]([O:96][H:230])([H:231])[C@@:97]1([O:98][P:99](=[O:100])([O:101][H:232])[O:102][H:233])[H:234])([H:235])[H:236])([H:237])[H:238])[C@@:103]([O:104][H:239])([C:105](=[O:106])[N:107]([C:108]([C:109]([C:110](=[O:111])[N:112]([C:113]([C:114]([S:115][C:116](=[O:117])[C:118]([C:119]([C:120]([C:121]([C:122]([C:123]([C:124]([C:125]([C:126]([C:127]([C:128]([C:129]([C:130]([C:131]([C:132](=[O:133])[O:134][H:240])([H:241])[H:242])([H:243])[H:244])([H:245])[H:246])([H:247])[H:248])([H:249])[H:250])([H:251])[H:252])([H:253])[H:254])([H:255])[H:256])([H:257])[H:258])([H:259])[H:260])([H:261])[H:262])([H:263])[H:264])([H:265])[H:266])([H:267])[H:268])([H:269])[H:270])([H:271])[H:272])[H:273])([H:274])[H:275])([H:276])[H:277])[H:278])[H:279])([H:280])([H:281])[H:282].[H][O:142][C@@:141]([C:140]([O:139][P:136](=[O:135])([O:137][H:283])[O:138][H:284])([H:290])[H:291])([C:143]([O:144][H:286])([H:287])[H:288])[H:289].[H][O:154][C:153]([C@:151]([C:150]([O:149][P:146](=[O:145])([O:147][H:292])[O:148][H:293])([H:299])[H:300])([O:152][H:294])[H:298])([H:296])[H:297]>>[C:116](=[O:117])([C:118]([C:119]([C:120]([C:121]([C:122]([C:123]([C:124]([C:125]([C:126]([C:127]([C:128]([C:129]([C:130]([C:131]([C:132](=[O:133])[O:134][H:240])([H:241])[H:242])([H:243])[H:244])([H:245])[H:246])([H:247])[H:248])([H:249])[H:250])([H:251])[H:252])([H:253])[H:254])([H:255])[H:256])([H:257])[H:258])([H:259])[H:260])([H:261])[H:262])([H:263])[H:264])([H:265])[H:266])([H:267])[H:268])[O:154][C:153]([C@:151]([C:150]([O:149][P:146](=[O:145])([O:147][H:292])[O:148][H:293])([H:299])[H:300])([O:152][H:294])[H:298])([H:296])[H:297].[C:49](=[O:50])([C:51]([C:52]([C:53]([C:54]([C:55]([C:56]([C:57]([C:58]([C:59]([C:60]([C:61]([C:62]([C:63]([C:64]([C:65](=[O:66])[O:67][H:176])([H:177])[H:178])([H:179])[H:180])([H:181])[H:182])([H:183])[H:184])([H:185])[H:186])([H:187])[H:188])([H:189])[H:190])([H:191])[H:192])([H:193])[H:194])([H:195])[H:196])([H:197])[H:198])([H:199])[H:200])([H:201])[H:202])([H:203])[H:204])[O:142][C@@:141]([C:140]([O:139][P:136](=[O:135])([O:137][H:283])[O:138][H:284])([H:290])[H:291])([C:143]([O:144][H:286])([H:287])[H:288])[H:289].[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:216])([H:217])[H:218])([C:3]([H:155])([H:156])[H:157])[C:4]([O:5][P:6](=[O:7])([O:8][H:158])[O:9][P:10](=[O:11])([O:12][H:159])[O:13][C:14]([C@@:15]1([H:160])[O:16][C@:17]([N:18]2:[C:19]([H:161]):[N:20]:[C:21]3:[C:22]([N:23]([H:162])[H:163]):[N:24]:[C:25]([H:164]):[N:26]:[C:27]:2:3)([H:165])[C@@:28]([O:29][H:166])([H:167])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:168])[O:35][H:169])[H:170])([H:171])[H:172])([H:173])[H:174])([O:37][H:175])[H:215])=[O:39])[H:214])([H:212])[H:213])([H:210])[H:211])=[O:44])[H:209])([H:207])[H:208])([H:205])[H:206].[H][S:115][C:114]([C:113]([N:112]([C:110]([C:109]([C:108]([N:107]([C:105]([C@@:103]([C:69]([C:68]([H:280])([H:281])[H:282])([C:70]([H:219])([H:220])[H:221])[C:71]([O:72][P:73](=[O:74])([O:75][H:222])[O:76][P:77](=[O:78])([O:79][H:223])[O:80][C:81]([C@@:82]1([H:224])[O:83][C@:84]([N:85]2:[C:86]([H:225]):[N:87]:[C:88]3:[C:89]([N:90]([H:226])[H:227]):[N:91]:[C:92]([H:228]):[N:93]:[C:94]:2:3)([H:229])[C@@:95]([O:96][H:230])([H:231])[C@@:97]1([O:98][P:99](=[O:100])([O:101][H:232])[O:102][H:233])[H:234])([H:235])[H:236])([H:237])[H:238])([O:104][H:239])[H:279])=[O:106])[H:278])([H:276])[H:277])([H:274])[H:275])=[O:111])[H:273])([H:271])[H:272])([H:269])[H:270]
EVODEX.1-R2203
[C:1]([C:2]([C:3]([H:78])([H:79])[H:80])([C:4]([O:5][P:6](=[O:7])([O:8][H:81])[O:9][P:10](=[O:11])([O:12][H:82])[O:13][C:14]([C@@:15]1([H:83])[O:16][C@:17]([N:18]2:[C:19]([H:84]):[N:20]:[C:21]3:[C:22]([N:23]([H:85])[H:86]):[N:24]:[C:25]([H:87]):[N:26]:[C:27]:2:3)([H:88])[C@@:28]([O:29][H:89])([H:90])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:91])[O:35][H:92])[H:93])([H:94])[H:95])([H:96])[H:97])[C@@:36]([O:37][H:98])([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]([C:54]([C:55]([C:56]([C:57]([C:58]([C:59]([C:60]([C:61]([C:62]([C:63]([C:64]([C:65](=[O:66])[O:67][H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[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:128])[H:129])([H:130])[H:131])[H:132])([H:133])[H:134])([H:135])[H:136])[H:137])[H:138])([H:139])([H:140])[H:141].[H][O:77][C:76]([C@:74]([C:73]([O:72][P:69](=[O:68])([O:70][H:142])[O:71][H:143])([H:149])[H:150])([O:75][H:144])[H:148])([H:146])[H:147]>>[C:49](=[O:50])([C:51]([C:52]([C:53]([C:54]([C:55]([C:56]([C:57]([C:58]([C:59]([C:60]([C:61]([C:62]([C:63]([C:64]([C:65](=[O:66])[O:67][H:99])([H:100])[H:101])([H:102])[H:103])([H:104])[H:105])([H:106])[H:107])([H:108])[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])[O:77][C:76]([C@:74]([C:73]([O:72][P:69](=[O:68])([O:70][H:142])[O:71][H:143])([H:149])[H:150])([O:75][H:144])[H:148])([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:139])([H:140])[H:141])([C:3]([H:78])([H:79])[H:80])[C:4]([O:5][P:6](=[O:7])([O:8][H:81])[O:9][P:10](=[O:11])([O:12][H:82])[O:13][C:14]([C@@:15]1([H:83])[O:16][C@:17]([N:18]2:[C:19]([H:84]):[N:20]:[C:21]3:[C:22]([N:23]([H:85])[H:86]):[N:24]:[C:25]([H:87]):[N:26]:[C:27]:2:3)([H:88])[C@@:28]([O:29][H:89])([H:90])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:91])[O:35][H:92])[H:93])([H:94])[H:95])([H:96])[H:97])([O:37][H:98])[H:138])=[O:39])[H:137])([H:135])[H:136])([H:133])[H:134])=[O:44])[H:132])([H:130])[H:131])([H:128])[H:129]