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:17]([C:15]([C:14]([C:13]([C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:228])([H:229])[H:230])([H:226])[H:227])([H:224])[H:225])([H:222])[H:223])([H:220])[H:221])([H:218])[H:219])([H:216])[H:217])([H:214])[H:215])([H:212])[H:213])([H:210])[H:211])([H:208])[H:209])([H:206])[H:207])([H:204])[H:205])([H:202])[H:203])([C:16]([H:163])([H:164])[H:165])[H:201])=[O:18])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[H][C:17]([H])([C:15]([C:14]([C:13]([C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:228])([H:229])[H:230])([H:226])[H:227])([H:224])[H:225])([H:222])[H:223])([H:220])[H:221])([H:218])[H:219])([H:216])[H:217])([H:214])[H:215])([H:212])[H:213])([H:210])[H:211])([H:208])[H:209])([H:206])[H:207])([H:204])[H:205])([H:202])[H:203])([C:16]([H:163])([H:164])[H:165])[H:201])[O:18][H]
Derived Operators
EVODEX.1-F47 - Elemental Balance
| P | -3 |
| O | -16 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -32 |
EVODEX.1-M211 - Mass Difference
-763.0841599999999
EVODEX.1-E534 - Reaction Operator E
[#6:27]-[#6:28](=[#8:29])-[#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]>>[#6:27]-[#6:28](-[#8:29]-[H])(-[H])-[H]
EVODEX.1-C235 - 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]-[#6:17]=[#8:18])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#6:17](-[H])-[#8:18]-[H]
EVODEX.1-N219 - 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]-[#6:17](-[#6:15])=[#8:18])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#6:17](-[H])(-[#6:15])-[#8:18]-[H]
EVODEX.1-Em310 - Reaction Operator Em
[#6]-[#16]-[#6:17](-[#6:15])=[#8:18]>>[H]-[#6:17](-[H])(-[#6:15])-[#8:18]-[H]
EVODEX.1-Nm303 - Reaction Operator Nm
[#6]-[#16]-[#6:17](-[#6:15])=[#8:18]>>[H]-[#6:17](-[H])(-[#6:15])-[#8:18]-[H]
Source Full Reactions
EVODEX.1-R718
[C:1]([C:2]([C:3]([C:4]([C:5]([C:6]([C:7]([C:8]([C:9]([C:10]([C:11]([C:12]([C:13]([C:14]([C:15]([C:16]([H:163])([H:164])[H:165])([C:17](=[O:18])[S:19][C:20]([C:21]([N:22]([C:23](=[O:24])[C:25]([C:26]([N:27]([C:28](=[O:29])[C@:30]([O:31][H:166])([C:32]([C:33]([H:167])([H:168])[H:169])([C:34]([H:170])([H:171])[H:172])[C:35]([O:36][P:37](=[O:38])([O:39][H:173])[O:40][P:41](=[O:42])([O:43][H:174])[O:44][C:45]([C@@:46]1([H:175])[O:47][C@:48]([N:49]2:[C:50]([H:176]):[N:51]:[C:52]3:[C:53]([N:54]([H:177])[H:178]):[N:55]:[C:56]([H:179]):[N:57]:[C:58]:2:3)([H:180])[C@@:59]([O:60][H:181])([H:182])[C@@:61]1([O:62][P:63](=[O:64])([O:65][H:183])[O:66][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])[H:219])([H:220])[H:221])([H:222])[H:223])([H:224])[H:225])([H:226])[H:227])([H:228])([H:229])[H:230].[HH].[HH].[H][C:162]1([H:257])[C:118]([C:116]([N:115]([H:259])[H:260])=[O:117])=[C:119]([H:231])[N:120]([C@:121]2([H:232])[O:122][C@@:123]([C:124]([O:125][P:126](=[O:127])([O:128][H:233])[O:129][P:130](=[O:131])([O:132][H:234])[O:133][C:134]([C@@:135]3([H:235])[O:136][C@:137]([N:138]4:[C:139]([H:236]):[N:140]:[C:141]5:[C:142]([N:143]([H:237])[H:238]):[N:144]:[C:145]([H:239]):[N:146]:[C:147]:4:5)([H:240])[C@@:148]([O:149][P:150](=[O:151])([O:152][H:241])[O:153][H:242])([H:243])[C@@:154]3([O:155][H:244])[H:245])([H:246])[H:247])([H:248])[H:249])([H:250])[C@:156]([O:157][H:251])([H:252])[C@:158]2([O:159][H:253])[H:254])[C:160]([H:255])=[C:161]1[H:256].[H][C:114]1([H:287])[C:70]([C:68]([N:67]([H:289])[H:290])=[O:69])=[C:71]([H:261])[N:72]([C@:73]2([H:262])[O:74][C@@:75]([C:76]([O:77][P:78](=[O:79])([O:80][H:263])[O:81][P:82](=[O:83])([O:84][H:264])[O:85][C:86]([C@@:87]3([H:265])[O:88][C@:89]([N:90]4:[C:91]([H:266]):[N:92]:[C:93]5:[C:94]([N:95]([H:267])[H:268]):[N:96]:[C:97]([H:269]):[N:98]:[C:99]:4:5)([H:270])[C@@:100]([O:101][P:102](=[O:103])([O:104][H:271])[O:105][H:272])([H:273])[C@@:106]3([O:107][H:274])[H:275])([H:276])[H:277])([H:278])[H:279])([H:280])[C@:108]([O:109][H:281])([H:282])[C@:110]2([O:111][H:283])[H:284])[C:112]([H:285])=[C:113]1[H:286]>>[H][C:17]([H])([C:15]([C:14]([C:13]([C:12]([C:11]([C:10]([C:9]([C:8]([C:7]([C:6]([C:5]([C:4]([C:3]([C:2]([C:1]([H:228])([H:229])[H:230])([H:226])[H:227])([H:224])[H:225])([H:222])[H:223])([H:220])[H:221])([H:218])[H:219])([H:216])[H:217])([H:214])[H:215])([H:212])[H:213])([H:210])[H:211])([H:208])[H:209])([H:206])[H:207])([H:204])[H:205])([H:202])[H:203])([C:16]([H:163])([H:164])[H:165])[H:201])[O:18][H].[N:115]([C:116](=[O:117])[C:118]1:[C:119]([H:231]):[N+:120]([C@:121]2([H:232])[O:122][C@@:123]([C:124]([O:125][P:126](=[O:127])([O:128][H:233])[O:129][P:130](=[O:131])([O:132][H:234])[O:133][C:134]([C@@:135]3([H:235])[O:136][C@:137]([N:138]4:[C:139]([H:236]):[N:140]:[C:141]5:[C:142]([N:143]([H:237])[H:238]):[N:144]:[C:145]([H:239]):[N:146]:[C:147]:4:5)([H:240])[C@@:148]([O:149][P:150](=[O:151])([O:152][H:241])[O:153][H:242])([H:243])[C@@:154]3([O:155][H:244])[H:245])([H:246])[H:247])([H:248])[H:249])([H:250])[C@:156]([O:157][H:251])([H:252])[C@:158]2([O:159][H:253])[H:254]):[C:160]([H:255]):[C:161]([H:256]):[C:162]:1[H:257])([H:259])[H:260].[N:67]([C:68](=[O:69])[C:70]1:[C:71]([H:261]):[N+:72]([C@:73]2([H:262])[O:74][C@@:75]([C:76]([O:77][P:78](=[O:79])([O:80][H:263])[O:81][P:82](=[O:83])([O:84][H:264])[O:85][C:86]([C@@:87]3([H:265])[O:88][C@:89]([N:90]4:[C:91]([H:266]):[N:92]:[C:93]5:[C:94]([N:95]([H:267])[H:268]):[N:96]:[C:97]([H:269]):[N:98]:[C:99]:4:5)([H:270])[C@@:100]([O:101][P:102](=[O:103])([O:104][H:271])[O:105][H:272])([H:273])[C@@:106]3([O:107][H:274])[H:275])([H:276])[H:277])([H:278])[H:279])([H:280])[C@:108]([O:109][H:281])([H:282])[C@:110]2([O:111][H:283])[H:284]):[C:112]([H:285]):[C:113]([H:286]):[C:114]:1[H:287])([H:289])[H:290].[H][S:19][C:20]([C:21]([N:22]([C:23](=[O:24])[C:25]([C:26]([N:27]([C:28](=[O:29])[C@:30]([O:31][H:166])([C:32]([C:33]([H:167])([H:168])[H:169])([C:34]([H:170])([H:171])[H:172])[C:35]([O:36][P:37](=[O:38])([O:39][H:173])[O:40][P:41](=[O:42])([O:43][H:174])[O:44][C:45]([C@@:46]1([H:175])[O:47][C@:48]([N:49]2:[C:50]([H:176]):[N:51]:[C:52]3:[C:53]([N:54]([H:177])[H:178]):[N:55]:[C:56]([H:179]):[N:57]:[C:58]:2:3)([H:180])[C@@:59]([O:60][H:181])([H:182])[C@@:61]1([O:62][P:63](=[O:64])([O:65][H:183])[O:66][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]