SMIRKS
[C:49]([C:50]([C:51]([C:52]([C:53]([C:54]([C:55]([C:56](=[O:57])[C:58]([C:59](=[O:60])[S:61][C:62]([C:63]([N:64]([C:65](=[O:66])[C:67]([C:68]([N:69]([C:70](=[O:71])[C@:72]([O:73][H:145])([C:74]([C:75]([H:146])([H:147])[H:148])([C:76]([H:149])([H:150])[H:151])[C:77]([O:78][P:79](=[O:80])([O:81][H:152])[O:82][P:83](=[O:84])([O:85][H:153])[O:86][C:87]([C@@:88]1([H:154])[O:89][C@:90]([N:91]2:[C:92]([H:155]):[N:93]:[C:94]3:[C:95]([N:96]([H:156])[H:157]):[N:97]:[C:98]([H:158]):[N:99]:[C:100]:2:3)([H:159])[C@@:101]([O:102][H:160])([H:161])[C@@:103]1([O:104][P:105](=[O:106])([O:107][H:162])[O:108][H:163])[H:164])([H:165])[H:166])([H:167])[H:168])[H:169])[H:170])([H:171])[H:172])([H:173])[H:174])[H:175])([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]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:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:194])([H:195])[H:196])([H:192])[H:193])([H:190])[H:191])([H:188])[H:189])([H:186])[H:187])([H:184])[H:185])([H:182])[H:183])=[O:57])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[H][C:58]([C:59](=[O:60])[S:61][C:62]([C:63]([N:64]([C:65](=[O:66])[C:67]([C:68]([N:69]([C:70](=[O:71])[C@:72]([O:73][H:145])([C:74]([C:75]([H:146])([H:147])[H:148])([C:76]([H:149])([H:150])[H:151])[C:77]([O:78][P:79](=[O:80])([O:81][H:152])[O:82][P:83](=[O:84])([O:85][H:153])[O:86][C:87]([C@@:88]1([H:154])[O:89][C@:90]([N:91]2:[C:92]([H:155]):[N:93]:[C:94]3:[C:95]([N:96]([H:156])[H:157]):[N:97]:[C:98]([H:158]):[N:99]:[C:100]:2:3)([H:159])[C@@:101]([O:102][H:160])([H:161])[C@@:103]1([O:104][P:105](=[O:106])([O:107][H:162])[O:108][H:163])[H:164])([H:165])[H:166])([H:167])[H:168])[H:169])[H:170])([H:171])[H:172])([H:173])[H:174])[H:175])([H:176])[H:177])([H:178])[H:179])([H:180])[H:181]
Derived Operators
EVODEX.1-F117 - Elemental Balance
| P | 3 |
| O | 16 |
| C | 21 |
| S | 1 |
| N | 7 |
| H | 36 |
EVODEX.1-M20 - Mass Difference
767.1154799999999
EVODEX.1-E740 - Reaction Operator E
[#6:50]-[#6:51](=[#8:52])-[#6:53](-[#6:54])(-[H:175])-[H:176]>>[#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]-[#6:51](-[#6:50])=[#8:52])(-[H])-[H])(-[H])-[H])-[H])(-[H])-[H])(-[H])-[H])-[H])-[H])(-[H])(-[H])-[H].[#6:53](-[#6:54])(-[H:175])(-[H:176])-[H]
EVODEX.1-C114 - Reaction Operator C
[#6:2]-[#6:4]>>[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]-[#6:2])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#6:4]
EVODEX.1-N342 - Reaction Operator N
[#6:1]-[#6:2](=[#8:3])-[#6:4](-[#6:5])(-[H:108])-[H:109]>>[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]-[#6:2](-[#6:1])=[#8:3])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.[H]-[#6:4](-[#6:5])(-[H:108])-[H:109]
EVODEX.1-Em441 - Reaction Operator Em
[#6:1]-[#6:2](=[#8:3])-[#6:4]-[#6:5]>>[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#6:4]-[#6:5]
EVODEX.1-Nm394 - Reaction Operator Nm
[#6:1]-[#6:2](=[#8:3])-[#6:4]-[#6:5]>>[#6]-[#16]-[#6:2](-[#6:1])=[#8:3].[H]-[#6:4]-[#6:5]
Source Full Reactions
EVODEX.1-R2089
[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:142])([H:143])[H:144])([C:3]([H:109])([H:110])[H:111])[C:4]([O:5][P:6](=[O:7])([O:8][H:112])[O:9][P:10](=[O:11])([O:12][H:113])[O:13][C:14]([C@@:15]1([H:114])[O:16][C@:17]([N:18]2:[C:19]([H:115]):[N:20]:[C:21]3:[C:22]([N:23]([H:116])[H:117]):[N:24]:[C:25]([H:118]):[N:26]:[C:27]:2:3)([H:119])[C@@:28]([O:29][H:120])([H:121])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:122])[O:35][H:123])[H:124])([H:125])[H:126])([H:127])[H:128])([O:37][H:129])[H:141])=[O:39])[H:140])([H:138])[H:139])([H:136])[H:137])=[O:44])[H:135])([H:133])[H:134])([H:131])[H:132].[C:49]([C:50]([C:51]([C:52]([C:53]([C:54]([C:55]([C:56](=[O:57])[C:58]([C:59](=[O:60])[S:61][C:62]([C:63]([N:64]([C:65](=[O:66])[C:67]([C:68]([N:69]([C:70](=[O:71])[C@:72]([O:73][H:145])([C:74]([C:75]([H:146])([H:147])[H:148])([C:76]([H:149])([H:150])[H:151])[C:77]([O:78][P:79](=[O:80])([O:81][H:152])[O:82][P:83](=[O:84])([O:85][H:153])[O:86][C:87]([C@@:88]1([H:154])[O:89][C@:90]([N:91]2:[C:92]([H:155]):[N:93]:[C:94]3:[C:95]([N:96]([H:156])[H:157]):[N:97]:[C:98]([H:158]):[N:99]:[C:100]:2:3)([H:159])[C@@:101]([O:102][H:160])([H:161])[C@@:103]1([O:104][P:105](=[O:106])([O:107][H:162])[O:108][H:163])[H:164])([H:165])[H:166])([H:167])[H:168])[H:169])[H:170])([H:171])[H:172])([H:173])[H:174])[H:175])([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]>>[C:1]([C:2]([C:3]([H:109])([H:110])[H:111])([C:4]([O:5][P:6](=[O:7])([O:8][H:112])[O:9][P:10](=[O:11])([O:12][H:113])[O:13][C:14]([C@@:15]1([H:114])[O:16][C@:17]([N:18]2:[C:19]([H:115]):[N:20]:[C:21]3:[C:22]([N:23]([H:116])[H:117]):[N:24]:[C:25]([H:118]):[N:26]:[C:27]:2:3)([H:119])[C@@:28]([O:29][H:120])([H:121])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:122])[O:35][H:123])[H:124])([H:125])[H:126])([H:127])[H:128])[C@@:36]([O:37][H:129])([C:38](=[O:39])[N:40]([C:41]([C:42]([C:43](=[O:44])[N:45]([C:46]([C:47]([S:48][C:56]([C:55]([C:54]([C:53]([C:52]([C:51]([C:50]([C:49]([H:194])([H:195])[H:196])([H:192])[H:193])([H:190])[H:191])([H:188])[H:189])([H:186])[H:187])([H:184])[H:185])([H:182])[H:183])=[O:57])([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][C:58]([C:59](=[O:60])[S:61][C:62]([C:63]([N:64]([C:65](=[O:66])[C:67]([C:68]([N:69]([C:70](=[O:71])[C@:72]([O:73][H:145])([C:74]([C:75]([H:146])([H:147])[H:148])([C:76]([H:149])([H:150])[H:151])[C:77]([O:78][P:79](=[O:80])([O:81][H:152])[O:82][P:83](=[O:84])([O:85][H:153])[O:86][C:87]([C@@:88]1([H:154])[O:89][C@:90]([N:91]2:[C:92]([H:155]):[N:93]:[C:94]3:[C:95]([N:96]([H:156])[H:157]):[N:97]:[C:98]([H:158]):[N:99]:[C:100]:2:3)([H:159])[C@@:101]([O:102][H:160])([H:161])[C@@:103]1([O:104][P:105](=[O:106])([O:107][H:162])[O:108][H:163])[H:164])([H:165])[H:166])([H:167])[H:168])[H:169])[H:170])([H:171])[H:172])([H:173])[H:174])[H:175])([H:176])[H:177])([H:178])[H:179])([H:180])[H:181]