EVODEX.1-P6687 - Partial Reaction

SMIRKS

[C:49]([O:50][C:51]1:[C:52]([H:131]):[C:53]([C:54](=[C:55]([C:56](=[O:57])[O:58][H:132])[H:133])[H:134]):[C:59]([H:135]):[C:60]([H:136]):[C:61]:1[O:62][H:137])([H:138])([H:139])[H:140].[N:63]([C:64]1:[N:65]:[C:66]2:[C:67](:[N:68]:[C:69]([H:141]):[N:70]:2[C@:71]2([H:142])[O:72][C@@:73]([C:74]([O:75][P:76](=[O:77])([O:78][H:143])[O:79][P:80](=[O:81])([O:82][H:144])[O:83][P:84](=[O:85])([O:86][H:145])[O:87][H:146])([H:147])[H:148])([H:149])[C@:88]([O:89][H:150])([H:151])[C@:90]2([O:91][H:152])[H:153]):[C:92](=[O:93]):[N:94]:1[H:154])([H:155])[H:156]>>[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]2:[C:52]([H:131]):[C:51]([O:50][C:49]([H:138])([H:139])[H:140]):[C:61]([O:62][H:137]):[C:60]([H:136]):[C:59]:2[H:135])[H:134])[H:133])=[O:57])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1.[O:58]([P:76]([O:75][C:74]([C@@:73]1([H:149])[O:72][C@:71]([N:70]2:[C:66]3:[N:65]:[C:64]([N:63]([H:155])[H:156]):[N:94]([H:154]):[C:92](=[O:93]):[C:67]:3:[N:68]:[C:69]:2[H:141])([H:142])[C@@:90]([O:91][H:152])([H:153])[C@@:88]1([O:89][H:150])[H:151])([H:147])[H:148])(=[O:77])[O:78][H:143])[H:132].[H][O:79][P:80](=[O:81])([O:82][H:144])[O:83][P:84](=[O:85])([O:86][H:145])[O:87][H:146]

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-E737 - Reaction Operator E

[#6:1]=[#6:2]-[#6:7](=[#8:8])-[#8:9]-[H:92].([#8:76]-[#15:77](=[#8:78])(-[#8:79])-[#8:80]-[#15:81].[#8:86]-[#6@@:85](-[#6@@:70])(-[H:142])-[#6@:87](-[#6@:68])(-[#8:88])-[H:144])>>[#6:1]=[#6:2]-[#6:7](=[#8:8])-[#16]-[#6](-[#6](-[#7](-[#6](-[#6](-[#6](-[#7](-[#6](-[#6@@](-[#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])(-[#8]-[H])-[H])=[#8])-[H])(-[H])-[H])(-[H])-[H])=[#8])-[H])(-[H])-[H])(-[H])-[H].[#8:80](-[#15:81])-[H].([#8:9](-[#15:77](-[#8:76])(=[#8:78])-[#8:79])-[H:92].[#8:88]-[#6@:87](-[#6@:68])(-[H:144])-[#6@@:85](-[#6@@:70])(-[#8:86])-[H:142])

EVODEX.1-C148 - Reaction Operator C

[#6:57]-[#8:59].([#15:75]-[#8:78].[#6@:87]-[#6@:89])>>[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]-[#6:57])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.([#8:59]-[#15:75].[#6@@:89]-[#6@@:87]).[H]-[#8:78]

EVODEX.1-N64 - Reaction Operator N

[#6:56]-[#6:57](=[#8:58])-[#8:59]-[H:134].([#8:74]-[#15:75](=[#8:76])(-[#8:77])-[#8:78]-[#15:79].[#8:88]-[#6@@:87](-[#6@@:72])(-[H:154])-[#6@:89](-[#6@:70])(-[#8:90])-[H:156])>>[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]-[#6:57](-[#6:56])=[#8:58])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2.([#8:59](-[#15:75](-[#8:74])(=[#8:76])-[#8:77])-[H:134].[#8:90]-[#6@:89](-[#6@:70])(-[H:156])-[#6@@:87](-[#6@@:72])(-[#8:88])-[H:154]).[H]-[#8:78]-[#15:79]

EVODEX.1-Em146 - Reaction Operator Em

[#6:1]=[#6:2]-[#6:7](=[#8:8])-[#8:9].[#8:74]-[#15:75](=[#8:76])(-[#8:77])-[#8:78]-[#15:79]>>[#6]-[#16]-[#6:7](-[#6:2]=[#6:1])=[#8:8].[H]-[#8:78]-[#15:79].[#8:9]-[#15:75](-[#8:74])(=[#8:76])-[#8:77]

EVODEX.1-Cm85 - Reaction Operator Cm

[#6:57]-[#8:59].[#15:75]-[#8:78]>>[#16]-[#6:57].[#8:59]-[#15:75].[H]-[#8:78]

EVODEX.1-Nm63 - Reaction Operator Nm

[#6:56]-[#6:57](=[#8:58])-[#8:59].[#8:74]-[#15:75](=[#8:76])(-[#8:77])-[#8:78]-[#15:79]>>[#6]-[#16]-[#6:57](-[#6:56])=[#8:58].[#8:59]-[#15:75](-[#8:74])(=[#8:76])-[#8:77].[H]-[#8:78]-[#15:79]

Source Full Reactions

EVODEX.1-R7253

[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:128])([H:129])[H:130])([C:3]([H:95])([H:96])[H:97])[C:4]([O:5][P:6](=[O:7])([O:8][H:98])[O:9][P:10](=[O:11])([O:12][H:99])[O:13][C:14]([C@@:15]1([H:100])[O:16][C@:17]([N:18]2:[C:19]([H:101]):[N:20]:[C:21]3:[C:22]([N:23]([H:102])[H:103]):[N:24]:[C:25]([H:104]):[N:26]:[C:27]:2:3)([H:105])[C@@:28]([O:29][H:106])([H:107])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:108])[O:35][H:109])[H:110])([H:111])[H:112])([H:113])[H:114])([O:37][H:115])[H:127])=[O:39])[H:126])([H:124])[H:125])([H:122])[H:123])=[O:44])[H:121])([H:119])[H:120])([H:117])[H:118].[C:49]([O:50][C:51]1:[C:52]([H:131]):[C:53]([C:54](=[C:55]([C:56](=[O:57])[O:58][H:132])[H:133])[H:134]):[C:59]([H:135]):[C:60]([H:136]):[C:61]:1[O:62][H:137])([H:138])([H:139])[H:140].[N:63]([C:64]1:[N:65]:[C:66]2:[C:67](:[N:68]:[C:69]([H:141]):[N:70]:2[C@:71]2([H:142])[O:72][C@@:73]([C:74]([O:75][P:76](=[O:77])([O:78][H:143])[O:79][P:80](=[O:81])([O:82][H:144])[O:83][P:84](=[O:85])([O:86][H:145])[O:87][H:146])([H:147])[H:148])([H:149])[C@:88]([O:89][H:150])([H:151])[C@:90]2([O:91][H:152])[H:153]):[C:92](=[O:93]):[N:94]:1[H:154])([H:155])[H:156]>>[C:1]([C:2]([C:3]([H:95])([H:96])[H:97])([C:4]([O:5][P:6](=[O:7])([O:8][H:98])[O:9][P:10](=[O:11])([O:12][H:99])[O:13][C:14]([C@@:15]1([H:100])[O:16][C@:17]([N:18]2:[C:19]([H:101]):[N:20]:[C:21]3:[C:22]([N:23]([H:102])[H:103]):[N:24]:[C:25]([H:104]):[N:26]:[C:27]:2:3)([H:105])[C@@:28]([O:29][H:106])([H:107])[C@@:30]1([O:31][P:32](=[O:33])([O:34][H:108])[O:35][H:109])[H:110])([H:111])[H:112])([H:113])[H:114])[C@@:36]([O:37][H:115])([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]1:[C:52]([H:131]):[C:51]([O:50][C:49]([H:138])([H:139])[H:140]):[C:61]([O:62][H:137]):[C:60]([H:136]):[C:59]:1[H:135])[H:134])[H:133])=[O:57])([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].[O:58]([P:76]([O:75][C:74]([C@@:73]1([H:149])[O:72][C@:71]([N:70]2:[C:66]3:[N:65]:[C:64]([N:63]([H:155])[H:156]):[N:94]([H:154]):[C:92](=[O:93]):[C:67]:3:[N:68]:[C:69]:2[H:141])([H:142])[C@@:90]([O:91][H:152])([H:153])[C@@:88]1([O:89][H:150])[H:151])([H:147])[H:148])(=[O:77])[O:78][H:143])[H:132].[H][O:79][P:80](=[O:81])([O:82][H:144])[O:83][P:84](=[O:85])([O:86][H:145])[O:87][H:146]