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EVODEX.1-P1650

Partial Hydrogen-Mapped Reactions

SMIRKS

Partial Reaction Rendering

[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:118](=[O: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]([C:133]([C:134]([C:135]([C:136](=[O:137])[O:138][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])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:118](=[O: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]([C:133]([C:134]([C:135]([C:136](=[O:137])[O:138][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]

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

Reaction Operator E SMIRKS

[#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

Reaction Operator C SMIRKS

[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

Reaction Operator N SMIRKS

[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

Reaction Operator Em SMIRKS

[#6]-[#16]-[#6:37](-[#6:36])=[#8:38]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38]

EVODEX.1-Cm14 - Reaction Operator Cm

Reaction Operator Cm SMIRKS

[#16]-[#6:4]>>[#8]-[#6:4]

EVODEX.1-Nm8 - Reaction Operator Nm

Reaction Operator Nm SMIRKS

[#6]-[#16]-[#6:37](-[#6:36])=[#8:38]>>[#6]-[#8]-[#6:37](-[#6:36])=[#8:38]

Source Full Reactions

EVODEX.1-R2200

Full Reaction Rendering

[C:1]([C:2]([C:3]([H:159])([H:160])[H:161])([C:4]([O:5][P:6](=[O:7])([O:8][H:162])[O:9][P:10](=[O:11])([O:12][H:163])[O:13][C:14]([C@@:15]1([H:164])[O:16][C@:17]([N:18]2:[C:19]([H:165]):[N:20]:[C:21]3:[C:22]([N:23]([H:166])[H:167]):[N:24]:[C:25]([H:168]):[N:26]:[C:27]:2:3)([H:169])[C@@:28]([O:29][H:170])([H:171])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:172])[O:35][H:173])[H:174])([H:175])[H:176])([H:177])[H:178])[C@@:36]([O:37][H:179])([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]([C:66]([C:67](=[O:68])[O:69][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])[H:219])[H:220])[H:221])([H:222])([H:223])[H:224].[C:70]([C:71]([C:72]([H:225])([H:226])[H:227])([C:73]([O:74][P:75](=[O:76])([O:77][H:228])[O:78][P:79](=[O:80])([O:81][H:229])[O:82][C:83]([C@@:84]1([H:230])[O:85][C@:86]([N:87]2:[C:88]([H:231]):[N:89]:[C:90]3:[C:91]([N:92]([H:232])[H:233]):[N:93]:[C:94]([H:234]):[N:95]:[C:96]:2:3)([H:235])[C@@:97]([O:98][H:236])([H:237])[C@@:99]1([O:100][P:101](=[O:102])([O:103][H:238])[O:104][H:239])[H:240])([H:241])[H:242])([H:243])[H:244])[C@@:105]([O:106][H:245])([C:107](=[O:108])[N:109]([C:110]([C:111]([C:112](=[O:113])[N:114]([C:115]([C:116]([S:117][C:118](=[O: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]([C:133]([C:134]([C:135]([C:136](=[O:137])[O:138][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:283])([H:284])[H:285])[H:286])[H:287])([H:288])([H:289])[H:290].[H][O:146][C@@:145]([C:144]([O:143][P:140](=[O:139])([O:141][H:291])[O:142][H:292])([H:298])[H:299])([C:147]([O:148][H:294])([H:295])[H:296])[H:297].[H][O:158][C:157]([C@:155]([C:154]([O:153][P:150](=[O:149])([O:151][H:300])[O:152][H:301])([H:307])[H:308])([O:156][H:302])[H:306])([H:304])[H:305]>>[C:118](=[O: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]([C:133]([C:134]([C:135]([C:136](=[O:137])[O:138][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])[O:158][C:157]([C@:155]([C:154]([O:153][P:150](=[O:149])([O:151][H:300])[O:152][H:301])([H:307])[H:308])([O:156][H:302])[H:306])([H:304])[H:305].[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]([C:66]([C:67](=[O:68])[O:69][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])[O:146][C@@:145]([C:144]([O:143][P:140](=[O:139])([O:141][H:291])[O:142][H:292])([H:298])[H:299])([C:147]([O:148][H:294])([H:295])[H:296])[H:297].[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:222])([H:223])[H:224])([C:3]([H:159])([H:160])[H:161])[C:4]([O:5][P:6](=[O:7])([O:8][H:162])[O:9][P:10](=[O:11])([O:12][H:163])[O:13][C:14]([C@@:15]1([H:164])[O:16][C@:17]([N:18]2:[C:19]([H:165]):[N:20]:[C:21]3:[C:22]([N:23]([H:166])[H:167]):[N:24]:[C:25]([H:168]):[N:26]:[C:27]:2:3)([H:169])[C@@:28]([O:29][H:170])([H:171])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:172])[O:35][H:173])[H:174])([H:175])[H:176])([H:177])[H:178])([O:37][H:179])[H:221])=[O:39])[H:220])([H:218])[H:219])([H:216])[H:217])=[O:44])[H:215])([H:213])[H:214])([H:211])[H:212].[H][S:117][C:116]([C:115]([N:114]([C:112]([C:111]([C:110]([N:109]([C:107]([C@@:105]([C:71]([C:70]([H:288])([H:289])[H:290])([C:72]([H:225])([H:226])[H:227])[C:73]([O:74][P:75](=[O:76])([O:77][H:228])[O:78][P:79](=[O:80])([O:81][H:229])[O:82][C:83]([C@@:84]1([H:230])[O:85][C@:86]([N:87]2:[C:88]([H:231]):[N:89]:[C:90]3:[C:91]([N:92]([H:232])[H:233]):[N:93]:[C:94]([H:234]):[N:95]:[C:96]:2:3)([H:235])[C@@:97]([O:98][H:236])([H:237])[C@@:99]1([O:100][P:101](=[O:102])([O:103][H:238])[O:104][H:239])[H:240])([H:241])[H:242])([H:243])[H:244])([O:106][H:245])[H:287])=[O:108])[H:286])([H:284])[H:285])([H:282])[H:283])=[O:113])[H:281])([H:279])[H:280])([H:277])[H:278]

EVODEX.1-R2201

Full Reaction Rendering

[C:1]([C:2]([C:3]([H:80])([H:81])[H:82])([C:4]([O:5][P:6](=[O:7])([O:8][H:83])[O:9][P:10](=[O:11])([O:12][H:84])[O:13][C:14]([C@@:15]1([H:85])[O:16][C@:17]([N:18]2:[C:19]([H:86]):[N:20]:[C:21]3:[C:22]([N:23]([H:87])[H:88]):[N:24]:[C:25]([H:89]):[N:26]:[C:27]:2:3)([H:90])[C@@:28]([O:29][H:91])([H:92])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:93])[O:35][H:94])[H:95])([H:96])[H:97])([H:98])[H:99])[C@@:36]([O:37][H:100])([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]([C:66]([C:67](=[O:68])[O:69][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:142])([H:143])([H:144])[H:145].[H][O:79][C:78]([C@:76]([C:75]([O:74][P:71](=[O:70])([O:72][H:146])[O:73][H:147])([H:153])[H:154])([O:77][H:148])[H:152])([H:150])[H:151]>>[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]([C:66]([C:67](=[O:68])[O:69][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])[O:79][C:78]([C@:76]([C:75]([O:74][P:71](=[O:70])([O:72][H:146])[O:73][H:147])([H:153])[H:154])([O:77][H:148])[H:152])([H:150])[H:151].[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:143])([H:144])[H:145])([C:3]([H:80])([H:81])[H:82])[C:4]([O:5][P:6](=[O:7])([O:8][H:83])[O:9][P:10](=[O:11])([O:12][H:84])[O:13][C:14]([C@@:15]1([H:85])[O:16][C@:17]([N:18]2:[C:19]([H:86]):[N:20]:[C:21]3:[C:22]([N:23]([H:87])[H:88]):[N:24]:[C:25]([H:89]):[N:26]:[C:27]:2:3)([H:90])[C@@:28]([O:29][H:91])([H:92])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:93])[O:35][H:94])[H:95])([H:96])[H:97])([H:98])[H:99])([O:37][H:100])[H:142])=[O:39])[H:141])([H:139])[H:140])([H:137])[H:138])=[O:44])[H:136])([H:134])[H:135])([H:132])[H:133]