SMIRKS
[H]OC1:C([H]):C([H]):C(C([H])([H])[C@@]([H])(C(=O)N2C([H])([H])C([H])([H])C([H])([H])[C@@]2([H])C(=O)[N:206]([C@:203]([C:201]([N:200]([C@:194]([C:192]([N:191]2[C@@:187]([C:185]([N:184]([C@:179]([C:177]([N:176]([C@:171]([C:169]([N:168]3[C@@:164]([C:162]([N:161]([C:160]([C:158]([N:157]([C@:151]([C:149]([N:148]([C@:143]([C:141]([N:140]([C@:138]([C:136]([N:135]4[C@@:131]([C:129]([N:128]([C@:126]([C:124]([N:123]([C@:117]([C:115]([N:114]([C@:109]([C:107]([N:106]([C@:101]([C:99]([N:98]([C@:96]([C:94]([N:93]([C@:85]([C:83]([N:82]([C@:73]([C:71]([N:70]([C@:61]([C:59]([N:58]([C@:55]([C:53]([N:52]([C@:50]([C:48]([N:47]([C@:42]([C:40]([N:39]([C@:31]([C:29]([N:28]([C@:21]([C:19]([N:18]([C@:9]([C:7]([N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:586])([H:587])[H:588])([H:584])[H:585])([C:4]([H:304])([H:305])[H:306])[H:583])([C:226](=[O:227])[N:228]([C@@:229]([C:230]([C:231]([N:232]([H:504])[H:505])=[O:233])([H:506])[H:507])([C:234](=[O:235])[N:236]([C@@:237]([C:238]([C:239]([C:240]([H:508])([H:509])[H:510])([C:241]([H:511])([H:512])[H:513])[H:514])([H:515])[H:516])([C:242](=[O:243])[N:244]([C@:245]([C:246](=[O:247])[N:248]([C@:249]([C:250](=[O:251])[N:252]([C@@:253]([C:254]([C:255]([C:256]([N:257]([C:258](=[N:259][H:517])[N:260]([H:518])[H:519])[H:520])([H:521])[H:522])([H:523])[H:524])([H:525])[H:526])([C:261](=[O:262])[N:263]([C@@:264]([C:265]([C:266]([C:267]([N:268]([H:527])[H:528])=[O:269])([H:529])[H:530])([H:531])[H:532])([C:270](=[O:271])[N:272]([C@@:273]([C:274]([C:275]([C:276]([N:277]([C:278](=[N:279][H:533])[N:280]([H:534])[H:535])[H:536])([H:537])[H:538])([H:539])[H:540])([H:541])[H:542])([C:281](=[O:282])[N:283]([C@@:284]([C:285]([C:286]5:[C:287]([H:543]):[C:288]([H:544]):[C:289]([O:290][H:545]):[C:291]([H:546]):[C:292]:5[H:547])([H:548])[H:549])([C:293]([N:294]([H:550])[H:551])=[O:295])[H:552])[H:553])[H:554])[H:555])[H:556])[H:557])[H:558])[H:559])([C@@:296]([C:297]([H:560])([H:561])[H:562])([O:298][H:563])[H:564])[H:565])[H:566])([C@@:299]([C:300]([H:567])([H:568])[H:569])([C:301]([C:302]([H:570])([H:571])[H:572])([H:573])[H:574])[H:575])[H:576])[H:577])[H:578])[H:579])[H:580])[H:581])[H:582])[H:503])=[O:8])([C:10]([C:11]5:[C:12]([H:307]):[C:13]([H:308]):[C:14]([O:15][H:309]):[C:16]([H:310]):[C:17]:5[H:311])([H:312])[H:313])[H:502])[H:501])=[O:20])([C:22]([C:23]5:[C:24]([H:314]):[N:25]:[C:26]([H:315]):[N:27]:5[H:316])([H:317])[H:318])[H:500])[H:499])=[O:30])([C:32]([C:33]([C:34]([N:35]([C:36](=[N:37][H:319])[N:38]([H:320])[H:321])[H:322])([H:323])[H:324])([H:325])[H:326])([H:327])[H:328])[H:498])[H:497])=[O:41])([C:43]([C:44]([C:45]([H:329])([H:330])[H:331])([C:46]([H:332])([H:333])[H:334])[H:335])([H:336])[H:337])[H:496])[H:495])=[O:49])([C:51]([H:338])([H:339])[H:340])[H:494])[H:493])=[O:54])([C:56]([O:57][H:341])([H:342])[H:343])[H:492])[H:491])=[O:60])([C:62]([C:63]5:[C:64]([H:344]):[C:65]([H:345]):[C:66]([O:67][H:346]):[C:68]([H:347]):[C:69]:5[H:348])([H:349])[H:350])[H:490])[H:489])=[O:72])([C:74]([C:75]5:[C:76]([H:351]):[C:77]([H:352]):[C:78]([O:79][H:353]):[C:80]([H:354]):[C:81]:5[H:355])([H:356])[H:357])[H:488])[H:487])=[O:84])([C:86]([C:87]([C:88]([N:89]([C:90](=[N:91][H:358])[N:92]([H:359])[H:360])[H:361])([H:362])[H:363])([H:364])[H:365])([H:366])[H:367])[H:486])[H:485])=[O:95])([C:97]([H:368])([H:369])[H:370])[H:484])[H:483])=[O:100])([C:102]([C:103]([S:104][C:105]([H:371])([H:372])[H:373])([H:374])[H:375])([H:376])[H:377])[H:482])[H:481])=[O:108])([C:110]([C:111](=[O:112])[O:113][H:378])([H:379])[H:380])[H:480])[H:479])=[O:116])([C:118]([C:119]([C:120](=[O:121])[O:122][H:381])([H:382])[H:383])([H:384])[H:385])[H:478])[H:477])=[O:125])([C:127]([H:386])([H:387])[H:388])[H:476])[H:475])=[O:130])([H:389])[C:132]([H:390])([H:391])[C:133]([H:392])([H:393])[C:134]4([H:394])[H:395])=[O:137])([C:139]([H:396])([H:397])[H:398])[H:474])[H:473])=[O:142])([C:144]([C:145](=[O:146])[O:147][H:399])([H:400])[H:401])[H:472])[H:471])=[O:150])([C:152]([C:153]([C:154](=[O:155])[O:156][H:402])([H:403])[H:404])([H:405])[H:406])[H:470])[H:469])=[O:159])([H:467])[H:468])[H:466])=[O:163])([H:407])[C:165]([H:408])([H:409])[C:166]([H:410])([H:411])[C:167]3([H:412])[H:413])=[O:170])([C:172]([C:173]([N:174]([H:414])[H:415])=[O:175])([H:416])[H:417])[H:465])[H:464])=[O:178])([C:180]([C:181](=[O:182])[O:183][H:418])([H:419])[H:420])[H:463])[H:462])=[O:186])([H:421])[C:188]([H:422])([H:423])[C:189]([H:424])([H:425])[C:190]2([H:426])[H:427])=[O:193])([C:195]([C:196]([C:197]([C:198]([N:199]([H:428])[H:429])([H:430])[H:431])([H:432])[H:433])([H:434])[H:435])([H:436])[H:437])[H:461])[H:460])=[O:202])([C:204]([O:205][H:438])([H:439])[H:440])[H:459])[H:458])N([H])[H]):C([H]):C:1[H]>>[H][N:206]([C@:203]([C:201]([N:200]([C@:194]([C:192]([N:191]1[C@@:187]([C:185]([N:184]([C@:179]([C:177]([N:176]([C@:171]([C:169]([N:168]2[C@@:164]([C:162]([N:161]([C:160]([C:158]([N:157]([C@:151]([C:149]([N:148]([C@:143]([C:141]([N:140]([C@:138]([C:136]([N:135]3[C@@:131]([C:129]([N:128]([C@:126]([C:124]([N:123]([C@:117]([C:115]([N:114]([C@:109]([C:107]([N:106]([C@:101]([C:99]([N:98]([C@:96]([C:94]([N:93]([C@:85]([C:83]([N:82]([C@:73]([C:71]([N:70]([C@:61]([C:59]([N:58]([C@:55]([C:53]([N:52]([C@:50]([C:48]([N:47]([C@:42]([C:40]([N:39]([C@:31]([C:29]([N:28]([C@:21]([C:19]([N:18]([C@:9]([C:7]([N:6]([C@@:5]([C@:3]([C:2]([C:1]([H:586])([H:587])[H:588])([H:584])[H:585])([C:4]([H:304])([H:305])[H:306])[H:583])([C:226](=[O:227])[N:228]([C@@:229]([C:230]([C:231]([N:232]([H:504])[H:505])=[O:233])([H:506])[H:507])([C:234](=[O:235])[N:236]([C@@:237]([C:238]([C:239]([C:240]([H:508])([H:509])[H:510])([C:241]([H:511])([H:512])[H:513])[H:514])([H:515])[H:516])([C:242](=[O:243])[N:244]([C@:245]([C:246](=[O:247])[N:248]([C@:249]([C:250](=[O:251])[N:252]([C@@:253]([C:254]([C:255]([C:256]([N:257]([C:258](=[N:259][H:517])[N:260]([H:518])[H:519])[H:520])([H:521])[H:522])([H:523])[H:524])([H:525])[H:526])([C:261](=[O:262])[N:263]([C@@:264]([C:265]([C:266]([C:267]([N:268]([H:527])[H:528])=[O:269])([H:529])[H:530])([H:531])[H:532])([C:270](=[O:271])[N:272]([C@@:273]([C:274]([C:275]([C:276]([N:277]([C:278](=[N:279][H:533])[N:280]([H:534])[H:535])[H:536])([H:537])[H:538])([H:539])[H:540])([H:541])[H:542])([C:281](=[O:282])[N:283]([C@@:284]([C:285]([C:286]4:[C:287]([H:543]):[C:288]([H:544]):[C:289]([O:290][H:545]):[C:291]([H:546]):[C:292]:4[H:547])([H:548])[H:549])([C:293]([N:294]([H:550])[H:551])=[O:295])[H:552])[H:553])[H:554])[H:555])[H:556])[H:557])[H:558])[H:559])([C@@:296]([C:297]([H:560])([H:561])[H:562])([O:298][H:563])[H:564])[H:565])[H:566])([C@@:299]([C:300]([H:567])([H:568])[H:569])([C:301]([C:302]([H:570])([H:571])[H:572])([H:573])[H:574])[H:575])[H:576])[H:577])[H:578])[H:579])[H:580])[H:581])[H:582])[H:503])=[O:8])([C:10]([C:11]4:[C:12]([H:307]):[C:13]([H:308]):[C:14]([O:15][H:309]):[C:16]([H:310]):[C:17]:4[H:311])([H:312])[H:313])[H:502])[H:501])=[O:20])([C:22]([C:23]4:[C:24]([H:314]):[N:25]:[C:26]([H:315]):[N:27]:4[H:316])([H:317])[H:318])[H:500])[H:499])=[O:30])([C:32]([C:33]([C:34]([N:35]([C:36](=[N:37][H:319])[N:38]([H:320])[H:321])[H:322])([H:323])[H:324])([H:325])[H:326])([H:327])[H:328])[H:498])[H:497])=[O:41])([C:43]([C:44]([C:45]([H:329])([H:330])[H:331])([C:46]([H:332])([H:333])[H:334])[H:335])([H:336])[H:337])[H:496])[H:495])=[O:49])([C:51]([H:338])([H:339])[H:340])[H:494])[H:493])=[O:54])([C:56]([O:57][H:341])([H:342])[H:343])[H:492])[H:491])=[O:60])([C:62]([C:63]4:[C:64]([H:344]):[C:65]([H:345]):[C:66]([O:67][H:346]):[C:68]([H:347]):[C:69]:4[H:348])([H:349])[H:350])[H:490])[H:489])=[O:72])([C:74]([C:75]4:[C:76]([H:351]):[C:77]([H:352]):[C:78]([O:79][H:353]):[C:80]([H:354]):[C:81]:4[H:355])([H:356])[H:357])[H:488])[H:487])=[O:84])([C:86]([C:87]([C:88]([N:89]([C:90](=[N:91][H:358])[N:92]([H:359])[H:360])[H:361])([H:362])[H:363])([H:364])[H:365])([H:366])[H:367])[H:486])[H:485])=[O:95])([C:97]([H:368])([H:369])[H:370])[H:484])[H:483])=[O:100])([C:102]([C:103]([S:104][C:105]([H:371])([H:372])[H:373])([H:374])[H:375])([H:376])[H:377])[H:482])[H:481])=[O:108])([C:110]([C:111](=[O:112])[O:113][H:378])([H:379])[H:380])[H:480])[H:479])=[O:116])([C:118]([C:119]([C:120](=[O:121])[O:122][H:381])([H:382])[H:383])([H:384])[H:385])[H:478])[H:477])=[O:125])([C:127]([H:386])([H:387])[H:388])[H:476])[H:475])=[O:130])([H:389])[C:132]([H:390])([H:391])[C:133]([H:392])([H:393])[C:134]3([H:394])[H:395])=[O:137])([C:139]([H:396])([H:397])[H:398])[H:474])[H:473])=[O:142])([C:144]([C:145](=[O:146])[O:147][H:399])([H:400])[H:401])[H:472])[H:471])=[O:150])([C:152]([C:153]([C:154](=[O:155])[O:156][H:402])([H:403])[H:404])([H:405])[H:406])[H:470])[H:469])=[O:159])([H:467])[H:468])[H:466])=[O:163])([H:407])[C:165]([H:408])([H:409])[C:166]([H:410])([H:411])[C:167]2([H:412])[H:413])=[O:170])([C:172]([C:173]([N:174]([H:414])[H:415])=[O:175])([H:416])[H:417])[H:465])[H:464])=[O:178])([C:180]([C:181](=[O:182])[O:183][H:418])([H:419])[H:420])[H:463])[H:462])=[O:186])([H:421])[C:188]([H:422])([H:423])[C:189]([H:424])([H:425])[C:190]1([H:426])[H:427])=[O:193])([C:195]([C:196]([C:197]([C:198]([N:199]([H:428])[H:429])([H:430])[H:431])([H:432])[H:433])([H:434])[H:435])([H:436])[H:437])[H:461])[H:460])=[O:202])([C:204]([O:205][H:438])([H:439])[H:440])[H:459])[H:458]
Derived Operators
EVODEX.1-F473 - Elemental Balance
| C | -14 |
| N | -2 |
| O | -3 |
| H | -16 |
EVODEX.1-M452 - Mass Difference
-260.11618
EVODEX.1-E1287 - Reaction Operator E
[#7](-[#6@@](-[#6](-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#8]-[H]):[#6](-[H]):[#6]:1-[H])(-[H])-[H])(-[#6](=[#8])-[#7]1-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@]-1(-[#6](=[#8])-[#7:20](-[#6@@:21])-[H:69])-[H])-[H])(-[H])-[H]>>[#7:20](-[#6@@:21])(-[H:69])-[H]
EVODEX.1-C601 - Reaction Operator C
[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7]2-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-2(-[H])-[#6](=[#8])-[#7:20])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:20]
EVODEX.1-N758 - Reaction Operator N
[H]-[#8]-[#6]1:[#6](-[H]):[#6](-[H]):[#6](-[#6](-[H])(-[H])-[#6@@](-[H])(-[#6](=[#8])-[#7]2-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6](-[H])(-[H])-[#6@@]-2(-[H])-[#6](=[#8])-[#7:20](-[#6@@:21])-[H:69])-[#7](-[H])-[H]):[#6](-[H]):[#6]:1-[H]>>[H]-[#7:20](-[#6@@:21])-[H:69]
Source Full Reactions
EVODEX.1-R5621
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