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:5]([C:4]([C:3]([C:2]([C:1]([H:101])([H:102])[H:103])([H:99])[H:100])([H:97])[H:98])([H:95])[H:96])=[O:6])O[C@@]1([H])N1:C([H]):N:C2:C(N([H])[H]):N:C([H]):N:C:2:1>>[H]OP(=O)(O[H])O[C:5]([C:4]([C:3]([C:2]([C:1]([H:101])([H:102])[H:103])([H:99])[H:100])([H:97])[H:98])([H:95])[H:96])=[O:6]
Derived Operators
EVODEX.1-F341 - Elemental Balance
| P | -2 |
| O | -12 |
| C | -21 |
| S | -1 |
| N | -7 |
| H | -33 |
EVODEX.1-M148 - Mass Difference
-669.1385899999999
EVODEX.1-E1128 - Reaction Operator E
[#6:5]-[#6:6](=[#8:7])-[#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]>>[#6:5]-[#6:6](=[#8:7])-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[H]
EVODEX.1-C308 - 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]-[#6:6])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:6]
EVODEX.1-N354 - 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]-[#6:6](-[#6:5])=[#8:7])-[#8]-[#6@@]-1(-[H])-[#7]1:[#6](-[H]):[#7]:[#6]2:[#6](-[#7](-[H])-[H]):[#7]:[#6](-[H]):[#7]:[#6]:1:2>>[H]-[#8]-[#15](=[#8])(-[#8]-[H])-[#8]-[#6:6](-[#6:5])=[#8:7]
EVODEX.1-Em448 - Reaction Operator Em
[#6]-[#16]-[#6:6](-[#6:5])=[#8:7]>>[#15]-[#8]-[#6:6](-[#6:5])=[#8:7]
EVODEX.1-Nm401 - Reaction Operator Nm
[#6]-[#16]-[#6:6](-[#6:5])=[#8:7]>>[#15]-[#8]-[#6:6](-[#6:5])=[#8:7]
Source Full Reactions
EVODEX.1-R2187
[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[S:7][C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C@:18]([O:19][H:60])([C:20]([C:21]([H:61])([H:62])[H:63])([C:22]([H:64])([H:65])[H:66])[C:23]([O:24][P:25](=[O:26])([O:27][H:67])[O:28][P:29](=[O:30])([O:31][H:68])[O:32][C:33]([C@@:34]1([H:69])[O:35][C@:36]([N:37]2:[C:38]([H:70]):[N:39]:[C:40]3:[C:41]([N:42]([H:71])[H:72]):[N:43]:[C:44]([H:73]):[N:45]:[C:46]:2:3)([H:74])[C@@:47]([O:48][H:75])([H:76])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:77])[O:54][H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:84])[H:85])([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94])([H:95])[H:96])([H:97])[H:98])([H:99])[H:100])([H:101])([H:102])[H:103].[H][O:57][P:56](=[O:55])([O:58][H:105])[O:59][H:106]>>[C:1]([C:2]([C:3]([C:4]([C:5](=[O:6])[O:57][P:56](=[O:55])([O:58][H:105])[O:59][H:106])([H:95])[H:96])([H:97])[H:98])([H:99])[H:100])([H:101])([H:102])[H:103].[H][S:7][C:8]([C:9]([N:10]([C:11](=[O:12])[C:13]([C:14]([N:15]([C:16](=[O:17])[C@:18]([O:19][H:60])([C:20]([C:21]([H:61])([H:62])[H:63])([C:22]([H:64])([H:65])[H:66])[C:23]([O:24][P:25](=[O:26])([O:27][H:67])[O:28][P:29](=[O:30])([O:31][H:68])[O:32][C:33]([C@@:34]1([H:69])[O:35][C@:36]([N:37]2:[C:38]([H:70]):[N:39]:[C:40]3:[C:41]([N:42]([H:71])[H:72]):[N:43]:[C:44]([H:73]):[N:45]:[C:46]:2:3)([H:74])[C@@:47]([O:48][H:75])([H:76])[C@@:49]1([O:50][P:51](=[O:52])([O:53][H:77])[O:54][H:78])[H:79])([H:80])[H:81])([H:82])[H:83])[H:84])[H:85])([H:86])[H:87])([H:88])[H:89])[H:90])([H:91])[H:92])([H:93])[H:94]