path: root/tables/pa-table.csv

ID,CID,SMILES,Canonical SMILES,Measured,lazar-MP2D,lazar-MP2D-high-confidence,lazar-PaDEL,lazar-PaDEL-high-confidence,R-DL,R-RF,R-SVM,TF-LR-sgd,TF-LR-scikit,TF-NN,TF-RF
1,9415,"C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O","O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O",,0,T,0,F,1,1,0,1,1,1,1
2,5281743,"C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C","C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,1,T,0,F,1,1,0,1,1,1,1
3,73614,"C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)O","O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O",,0,T,0,F,1,0,0,0,1,0,0
4,119040,"CC(C)[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O","CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C",,0,T,1,F,1,0,0,1,1,1,1
5,280564,"C[C@@H]([C@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O","O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O)[O-]",,0,F,0,F,1,0,0,0,0,0,0
6,5280906,"C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C","C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,0,T,0,F,1,0,0,1,1,1,1
7,5281733,"C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C","C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,0,T,0,F,1,0,0,1,1,1,1
8,5281734,"C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O)C","C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-]",,0,T,0,F,1,0,0,1,1,1,1
9,5281744,"C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O","C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,1,T,0,F,1,1,0,1,1,1,1
10,5281756,"C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C","C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,1,T,0,F,1,1,0,1,1,1,1
11,5380876,"C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C","C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-]",,0,T,0,F,1,0,0,1,1,1,1
12,21606566,"C[C@H]1/C=C(\C(=O)O[C@@H]2CC[N+]3(C2(C(=CC3)COC(=O)[C@@]1(C)OC(=O)C)[O-])C)/C=C","C=C/C/1=C/[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C",,1,T,0,F,1,0,0,1,1,1,0
13,613201,"CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O","COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C)O)C",,1,T,0,F,1,0,0,0,1,0,1
14,5281750,"C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O","C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,1,T,1,F,1,0,0,1,1,1,1
15,5355258,"C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC","CO[C@@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)[O-])(C(C)C)O)C",,0,F,0,F,1,0,0,0,0,0,0
16,9341,"CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1C(CC2)O)O","COC(C(C(=O)OCC1=CCN2C1C(O)CC2)(C(C)C)O)C",,0,T,0,F,1,0,0,0,1,0,0
17,10198,"C1CN2CC=C([C@@H]2[C@@H]1O)CO","OCC1=CCN2[C@H]1[C@H](O)CC2",0,0,F,0,F,1,0,1,1,1,0,0
18,577603,"CC1CC2(C(O2)C)C(=O)OC3CCN4C3C(=CC4)COC(=O)C1(C)O","O=C1OCC2=CCN3C2C(CC3)OC(=O)C2(CC(C1(C)O)C)OC2C",,0,T,0,F,1,0,0,1,1,1,1
19,99322,"C[C@H]([C@]1([C@@H]([C@H](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O)O","CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@H]1O)(O)[C@H](O)C)C",,0,T,0,F,1,0,0,1,1,1,1
20,185716,"CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C)O","CC[C@@]1(O)C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,0,F,0,F,1,0,0,1,1,1,0
21,442726,"C[C@@H]1C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@H]([C@@]1(C)O)C","O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@H]1C)(C)O)C",,0,T,0,F,1,0,0,1,1,1,0
22,5281753,"C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O","C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C",,0,T,0,F,1,0,0,0,1,0,0
23,5281754,"C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)C)O","C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C",,0,T,0,F,1,0,0,0,1,0,0
24,6269253,"C/C=C(\C)/C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O","C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)\C",,0,T,0,F,1,0,0,0,1,1,1
25,6440301,"C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CO)O","C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-]",,0,T,0,F,1,0,0,1,1,1,1
26,6440889,"C/C=C/1\CC(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)CO","C/C=C/1\CC(CO)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3",,1,T,0,F,1,1,0,1,1,1,1
27,6441178,"C[C@@H]1C/C(=C\CO)/C(=O)O[C@@H]2CC[N+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C","OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C",,1,T,0,F,1,0,0,1,1,1,1
28,12308873,"C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC1=O)C)CO","C/C=C\1/CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,0,T,0,F,1,0,0,1,1,1,1
29,15120074,"C/C=C\1/CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C","C/C=C\1/CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,1,T,0,F,1,0,0,1,1,1,0
30,15736564,"CC1C2(CC3(CO1)C(O3)(C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)C)O","CC1OCC23CC1(O)C(=O)O[C@@H]1CCN4[C@@H]1C(=CC4)COC(=O)C3(O2)C",,0,T,0,F,1,0,0,1,1,1,1
31,76957522,"C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CC[N@@+]3([C@]2([C@@H](CC3)OC1=O)O)C)(CO)O)C","C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N@@+]3([C@]2([C@H](OC1=O)CC3)O)C",,0,T,0,F,1,0,0,1,1,1,1
32,98222,"CC(C(C(=O)OCC1=CCN2C1C(CC2)O)(C(C)(C)O)O)OC","COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(O)CC2)O)C",,1,T,0,F,1,0,0,1,1,0,0
33,197173,"CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)[O-]","O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)[O-]",,0,F,1,F,1,0,0,1,1,1,1
34,259727,"C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)O","CC(=O)O[C@@]1(C)[C@@H](C)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O",,0,T,0,F,1,0,0,1,1,1,0
35,268949,"C[C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]1(C)OC(=O)C)(C)OC(=O)C","CC(=O)O[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@H]([C@]1(C)OC(=O)C)C)CC3",,0,T,1,F,1,0,0,1,1,1,0
36,279070,"CC1C(=C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C14CO4)(C)O","O=C1OC2CCN3C2C(=CC3)COC(=O)C(C2(C(C1=C)C)OC2)(C)O",,0,T,1,F,1,0,0,1,1,1,1
37,323256,"CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)O)[O-])(C(C)(C)O)O)OC","COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O)C",,0,F,0,F,1,0,0,0,1,0,0
38,333106,"CCC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O","CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O",,0,F,0,F,1,0,0,0,0,0,0
39,333468,"C1CN2CC=C([C@@H]2[C@@H]1O)COC(=O)CC3=CC=CC=C3","O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@H](O)CC2",,0,T,0,F,1,0,0,0,0,0,0
40,333469,"CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O","CC(CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C",,0,T,0,F,1,0,0,0,0,0,0
41,340066,"C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O","O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-]",,0,F,0,F,1,0,0,0,0,0,0
42,341142,"C1CN2CC=C3C2C1OCOC3","C1OCC2=CCN3C2C(O1)CC3",,0,F,1,F,1,0,1,0,0,0,0
43,357033,"CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC(=O)NCC)[O-])O","CCNC(=O)O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccc(cc1)Cl)(CC)O)[O-]",,0,F,0,F,0,0,0,0,0,1,0
44,357034,"CCC(C1=CC=C(C=C1)Cl)(C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC(=O)NC4=CC=CC=C4)[O-])O","CCC(c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2(C1[C@@H](CC2)OC(=O)Nc1ccccc1)[O-])O",,0,F,0,F,0,0,0,0,0,1,0
45,5281729,"C/C=C(/C)\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O","C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)/C",,0,T,0,F,1,0,0,0,1,0,1
46,5458800,"C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O)[O-]","CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C",,0,T,0,F,1,0,0,0,1,0,1
47,6438237,"C/C=C/1\CC(=C)[C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O","C/C=C/1\CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,1,T,1,F,1,0,0,1,1,1,1
48,6440654,"C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O","C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)\C",,0,T,0,F,1,0,0,0,1,0,0
49,6604611,"C/C=C/1\C[C@@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(CO)O)C","C/C=C/1\C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,1,T,0,F,1,1,0,1,1,1,1
50,10569934,"C[C@@H]1[C@H]([C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@]1(O2)C)C)O","O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)[C@H](O)[C@H]2C)C",,0,F,0,F,1,0,0,1,1,1,0
51,21771304,"CC[C@](C1=CC=CC=C1)(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)O)O","CC[C@](c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O",,0,F,0,F,1,0,0,0,0,0,0
52,44284782,"CCC(C1=CC=CC=C1)(C(=O)OCC2=CCN3[C@H]2[C@H](CC3)OC(=O)C(CC)(C4=CC=CC=C4)O)O","CCC(c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(c1ccccc1)(CC)O)O",,0,F,0,F,1,0,0,0,0,1,0
53,44284870,"CC(C1=CC=CC=C1)(C(=O)OCC2=CC[N+]3(C2C(CC3)O)[O-])O","OC1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccccc1)(O)C)[O-]",,0,F,0,F,1,0,0,0,0,0,0
54,44374459,"C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)C3=CC=CC=C3)[O-]","O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)c1ccccc1)[O-]",,0,F,0,F,1,0,1,0,0,1,0
55,44374601,"CC(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O)O","O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)C)(O)C)[O-]",,0,F,0,F,1,0,0,0,1,0,0
56,44559289,"C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O","C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)C)O)C)\C",,0,T,0,F,1,0,0,0,1,0,0
57,71449185,"CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)CO)O","CC[C@](c1ccccc1)(C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO)O",,0,F,0,F,1,0,0,0,0,0,0
58,71449186,"CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)CO)[O-])O","CC[C@](c1ccccc1)(C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O",,0,F,0,F,1,0,0,0,0,0,0
59,71458133,"CC[C@](C1=CC=CC=C1)(C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)C(CC)(C4=CC=CC=C4)O)[O-])O","CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)[C@@](c1ccccc1)(CC)O)[O-])O",,0,F,0,F,1,0,0,0,0,0,0
60,76313095,"C/C=C(/C)\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)C)O)[O-]","C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](OC)C)(C(C)C)O)[O-])/C",,0,T,0,F,1,0,0,0,0,1,1
61,76315880,"C[C@@H]1[C@H](C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1=C)(C)C)C","C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C([C@@H]([C@H]1C)C)(C)C",,0,T,1,F,1,0,0,1,1,0,0
62,76330453,"C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(COC(=O)C)O)C","C/C=C/1\C[C@@H](C)[C@](O)(COC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,0,T,0,F,1,0,0,1,1,1,1
63,76334042,"C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O)(C(C)(C)O)O)[O-]","C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)[O-])/C",,0,T,1,F,1,0,0,0,0,0,1
64,59827875,"C/C=C\1/CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C","C/C=C\1/CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,1,T,0,F,1,0,0,1,1,1,0
65,91554673,"CC=C1CC(=C)C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)C","CC=C1CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,1,T,0,F,1,0,0,1,1,1,0
66,31745,"CC=C1CC(=C)C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(CO)O","CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3",,1,T,0,F,1,1,0,1,1,1,1
67,33555,"CC(C)C(C(C)OC)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O","COC(C(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)C)O)C",,0,T,0,F,1,0,0,0,1,0,0
68,43040,"CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC","CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC",,0,F,0,F,0,0,0,0,0,0,0
69,72614,"C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)(C(C)Cl)O","CC([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl",,0,T,0,F,1,0,0,1,1,1,1
70,107939,"CC=C1C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O)C","CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-]",,0,T,0,F,1,0,0,1,1,1,1
71,119052,"C[C@H]1[C@@]2(O1)CC(=C)[C@@](C(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC2=O)(C)O","O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@](C(=C)C[C@]21O[C@H]2C)(C)O",,0,T,1,F,1,0,0,1,1,1,1
72,119390,"CC=C(C)C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C)OC)(C(C)(C)O)O)[O-]","COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(=CC)C)[O-])O)C",,0,T,0,F,1,0,0,0,1,0,1
73,148316,"C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC=C(C=C3)Cl)COC(=O)C4=CC=C(C=C4)Cl","Clc1ccc(cc1)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc(cc1)Cl",,0,F,0,F,0,0,0,0,0,1,0
74,148317,"COC1=CC(=CC(=C1OC)OC)C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C4=CC(=C(C(=C4)OC)OC)OC","COc1c(OC)cc(cc1OC)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC",,0,F,0,F,1,0,0,0,0,0,0
75,148318,"C1CN2CC=C([C@@H]2[C@@H]1OC(=O)C3=CC4=C(C=C3)OCO4)COC(=O)C5=CC6=C(C=C5)OCO6","O=C(c1ccc2c(c1)OCO2)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc2c(c1)OCO2",,0,F,0,F,1,0,0,1,1,1,0
76,148326,"C1CN2CC=C([C@@H]2[C@@H]1OC(=O)CC3=CC=CC=C3)COC(=O)CC4=CC=CC=C4","O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1",,0,F,0,F,1,0,0,0,0,0,0
77,153499,"CC1C(C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C1=C)(C)O)C","C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O",0,0,T,1,F,1,0,0,1,0,0,0
78,156006,"C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)O)O","CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O",,0,T,0,F,1,0,0,0,1,0,0
79,156038,"CC1C(C(=O)OCC2=CCN3C2C(CC3)OC(=O)C(CC(=O)O1)(C(C)C)O)(C(C)C)O","O=C1OC(C)C(O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1)(O)C(C)C)CC3",,0,T,0,F,1,0,0,1,1,1,1
80,156169,"CC1C(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1C)O)C","CC1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(C1C)C)O",,0,F,0,F,1,0,0,1,1,1,0
81,156170,"CC1C(C(=O)OC2CCN3C2C(=CC3)COC(=O)C1C(C)O)C","O=C1OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)C(O)C",,0,F,0,F,1,0,0,1,1,1,0
82,156778,"C[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)O","CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O",,0,T,1,F,1,0,0,0,1,0,0
83,157017,"CCC(C)(C1(C(C(=O)OC(C(C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C(C)C)O)C)O)O)O","CCC(C1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C",,0,T,0,F,1,0,0,1,1,1,1
84,158192,"C[C@H]1C2(O1)C[C@]3(CO3)[C@@](C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)(C)O","O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(CC31O[C@H]3C)OC2)(C)O",,0,T,0,F,1,0,0,1,1,1,1
85,162662,"C1CN2CC=C(C2C1OC(=O)C3=CC=C(C=C3)[N+](=O)[O-])COC(=O)C4=CC=C(C=C4)[N+](=O)[O-]","O=C(c1ccc(cc1)[N+](=O)[O-])OCC1=CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-]",,1,F,0,F,1,1,1,1,1,0,0
86,165417,"C[C@@H]1C(C(C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C1(C)O)(CO)O)C","OCC1(O)C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C([C@@H](C1C)C)(C)O",,0,T,0,F,1,0,0,1,1,1,1
87,165551,"CCC12C(C(C(=O)OCC3=CC[N+]4(C3(C(CC4)OC1=O)O)C)(OC2=O)C)C","CCC12C(=O)OC3CC[N+]4(C3(O)C(=CC4)COC(=O)C(C2C)(OC1=O)C)C",,1,F,0,F,1,0,0,1,1,1,1
88,167211,"CC(C)CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C","CC(CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C",,0,F,0,F,0,0,0,0,1,0,0
89,169196,"C[C@H]1[C@H](C(=O)O[C@@H]2CC[N@+]3([C@@]2(C(=CC3)COC(=O)[C@]1(C)O)O)C)C(C)C","CC([C@H]1C(=O)O[C@@H]2CC[N@+]3([C@]2(O)C(=CC3)COC(=O)[C@]([C@H]1C)(C)O)C)C",,0,T,0,F,1,0,0,1,1,1,1
90,169779,"CCC1CC(=C)C(C(=O)OCC2=CC[N+]3(C2([C@@H](CC3)OC1=O)O)C)(C)O","CCC1CC(=C)C(C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)O)C",,1,F,1,F,1,0,0,1,1,1,1
91,179107,"CCC(C)C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C3=C(OC(=O)C3C)C)[O-]","CCC(C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C1=C(C)OC(=O)C1C)[O-])C",,0,F,1,F,1,0,0,0,0,0,0
92,180203,"CC(C)C1C(C(C(=O)OCC2=CCN3C2C(CC3)OC1=O)(C)O)O","CC(C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1O)(C)O)C",,0,T,0,F,1,0,0,1,1,1,1
93,180509,"CC(C)C(C(C)O)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)CC(C)(C)O)O","O=C(CC(O)(C)C)OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O",,0,T,0,F,1,0,0,0,1,0,0
94,181267,"CC1CC2(C(O2)C)C(=O)OC3CC[N+]4(C3(C(=CC4)COC(=O)C1(C)O)O)C","O=C1OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(CC21OC2C)C)(C)O)C",,1,T,1,F,1,0,0,1,1,1,1
95,181871,"CC[C@H]1C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C","CC[C@H]1C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,0,T,0,F,1,0,0,1,1,1,0
96,181990,"CC[C@]1(C[C@H]([C@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C)O","CC[C@@]1(O)C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,0,T,0,F,1,0,0,1,1,1,1
97,182761,"CC1C(=O)OC(C1(C)C(=O)OCC2=CCN3C2C(CC3)O)C","OC1CCN2C1C(=CC2)COC(=O)C1(C)C(C)OC(=O)C1C",,0,F,0,F,1,0,0,0,0,0,0
98,186182,"CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC","CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC",,0,F,0,F,1,0,0,0,0,0,0
99,186973,"CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC","COCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC",,0,F,0,F,1,0,0,0,0,0,0
100,186974,"CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O","CCNC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2",,0,T,0,F,1,0,0,0,0,0,0
101,186977,"CC(C(C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C)(C(C)O)O)O)O","CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C(O)C)(O)C)(O)C)O",,0,T,0,F,1,0,0,0,1,0,0
102,186980,"CCC(C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)OC(=O)C","CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(OC(=O)C)C",,0,T,0,F,0,0,0,0,0,0,0
103,187805,"CC(C)C(C(C)OC(=O)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C)OC(=O)C","CC(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(OC(=O)C)C)(C(C)C)OC(=O)C",,0,T,0,F,0,0,0,0,0,0,0
104,188435,"C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CCN4[C@@H]3C(=CC4)COC(=O)[C@@]1(O2)C)C","O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@](C1)(C)C[C@H]2C)C",,0,T,1,F,0,0,0,1,1,1,0
105,189677,"CCC1([C@@H](C(C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O","CCC1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C([C@H]1O)C(C)C)CC3",,0,T,0,F,1,0,0,1,1,1,1
106,190233,"CC1C(=O)OCC2=CC[N+]3(C2C(CC3)OC(=O)C(C1(C)O)C)[O-]","O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)C)[O-]",,0,F,0,F,1,0,0,1,1,1,1
107,213104,"CC1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1(C)OC(=O)C)(C)OC(=O)C","CC(=O)OC1(C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)OC(=O)C)C)CC3",,0,T,1,F,1,0,0,1,1,1,0
108,427386,"CCC[N+]12CCC(C1C(=CC2)CO)O","CCC[N+]12CCC(C2C(=CC1)CO)O",,,,1,F,1,0,0,0,1,0,0
109,427628,"CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)C","O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)C",,0,F,1,F,1,0,0,1,1,1,1
110,427631,"CC1C(=O)OC2CC[N+]3(C2C(=CC3)COC(=O)C(C1(C)O)(C)O)CC=C","C=CC[N+]12CCC3C2C(=CC1)COC(=O)C(C(C(C(=O)O3)C)(C)O)(C)O",,0,F,0,F,1,0,0,1,1,1,1
111,427636,"CC[N+]12CCC(C1C(=CC2)CO)O","OCC1=CC[N+]2(C1C(O)CC2)CC",,,,1,F,1,0,0,1,1,1,0
112,428743,"CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2(C1C(CC2)O)C)O","OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)C",,0,F,1,F,1,0,0,0,1,0,0
113,442740,"C[C@H]([C@](C(C)C)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O)O","OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@]([C@H](O)C)(C(C)C)O",,0,T,0,F,1,0,0,0,1,0,0
114,442742,"CC=C(C)C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC)(C(C)(C)O)O","CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(=CC)C)O)C",,1,T,0,F,1,0,0,0,1,0,1
115,494923,"CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C3(C(C(=O)OC3C)C)O","CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)C",,0,T,0,F,1,0,0,0,1,1,1
116,522876,"CC=C(C)C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO","CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO)C",,0,T,0,F,1,0,0,0,0,0,0
117,610955,"CC(C)C(C(C)O[Si](C)(C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C","CC(C(C(O[Si](C)(C)C)C)(C(=O)OCC1=CCN2C1C(CC2)O[Si](C)(C)C)O[Si](C)(C)C)C",,0,T,0,F,0,0,0,0,0,0,0
118,636922,"CC(C)[C@@](C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O","O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(C)C)(O)C",,0,T,0,F,1,0,0,0,0,0,0
119,638871,"C[C@@H]1C(=O)O[C@H]([C@]1(C(=O)OCC2=CCN3[C@@H]2[C@@H](CC3)OC(=O)C)O)C","CC(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@H]1C",,0,T,0,F,1,0,0,1,1,1,0
120,638872,"C/C=C(/C)\C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O","C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/C",,0,T,0,F,1,0,0,0,0,0,0
121,3033169,"CC(C)(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C","O=C(C(C)(C)C)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C",,0,F,0,F,0,0,0,0,0,0,0
122,3038510,"C1C[N@+]2(CC=C([C@@H]2[C@@H]1O)CO)[O-]","OCC1=CC[N@+]2([C@H]1[C@H](O)CC2)[O-]",,0,F,1,F,1,0,1,0,0,0,0
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146,6429355,"CCC(C)C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C","CCC(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)C",,0,T,0,F,0,0,0,0,0,0,0
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148,6431047,"C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)OC(=O)C)(C(C)(C)O)O","C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)/C",,0,T,0,F,1,0,0,0,1,0,1
149,6431048,"CCC(C)C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)O)O","CCC(C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O)C",,0,F,0,F,1,0,0,0,1,0,0
150,6433648,"C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CC[N+]3(C2[C@@H](CC3)OC1=O)[O-])(CO)O)C","C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2[C@H](OC1=O)CC3)[O-]",,0,T,0,F,1,0,0,1,1,1,1
151,6433995,"C/C=C/1\CC(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(CO)O)C","C/C=C/1\CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C",,0,T,0,F,1,0,0,1,1,1,1
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153,6437851,"C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CC[N+]3([C@]2([C@@H](CC3)OC1=O)O)C)(C)O)C","C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@]2([C@H](OC1=O)CC3)O)C",,1,T,0,F,1,0,0,1,1,1,1
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155,6440559,"C[C@@H]1C/C(=C/C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)/C","O=C1/C=C(\C)/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3",,0,T,0,F,1,0,0,1,1,1,1
156,6440796,"C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO","C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO)\C",,0,T,0,F,1,0,0,0,0,0,0
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161,6442559,"C/C=C\1/C(C(C(C(=O)OCC2=CC[N+]3(C2(C(CC3)OC1=O)O)C)(C)OC(=O)C)C)OC(=O)C","C/C=C/1\C(=O)OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(C1OC(=O)C)C)(C)OC(=O)C)C",,1,T,0,F,1,0,0,1,1,1,0
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232,20056173,"C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CC[N@+]4([C@@H]3C(=CC4)COC(=O)[C@]1(O2)C)CCl)C","ClC[N@@+]12CC[C@@H]3[C@H]2C(=CC1)COC(=O)[C@]1(O[C@](CC(=O)O3)(C)C[C@H]1C)C",,1,F,1,F,1,0,0,1,1,1,0
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244,21762361,"CC1(SCCCS1)CC2CC(=O)OCC3=CCN4[C@H]3[C@@H](CC4)OC(=O)C2","O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)CC(C1)CC1(C)SCCCS1)CC3",,0,F,1,F,0,0,0,1,1,1,0
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252,44374956,"C1C[N+]2(CC=C(C2[C@@H]1O)COC(=O)CC3=CC=CC=C3)[O-]","O=C(Cc1ccccc1)OCC1=CC[N+]2(C1[C@H](O)CC2)[O-]",,0,F,0,F,1,0,0,0,0,0,0
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256,71440312,"CCC(C)(C(=O)OCC1=CCN2C1C(CC2)O)OC(=O)C","CCC(C(=O)OCC1=CCN2C1C(O)CC2)(OC(=O)C)C",,0,T,0,F,1,0,0,0,0,0,0
257,72701752,"CC(C(C)(C(C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)O)O","O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-]",,0,F,0,F,1,0,0,0,1,1,0
258,72702799,"C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C)[O-])O)O","CC(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-]",,0,F,0,F,1,0,0,0,0,0,0
259,72702800,"CC(C)C(C(C)O)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C(C(C)C)(C(C)O)O)[O-])O","CC(C(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)C(C(O)C)(C(C)C)O)[O-])(C(O)C)O)C",,0,F,0,F,1,0,0,0,0,0,0
260,73759932,"C/C=C(\C)/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C","C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C",,0,T,0,F,1,0,0,0,0,0,0
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265,78358487,"C[C@@H]1C[C@@](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]1(C)O)([C@@H](C)O)O","C[C@H]([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)O",,0,T,0,F,1,0,0,1,1,1,1
266,91735634,"C/C=C(\C)/C(=O)OC1CCN2C1C(=CC2)COC(=O)C","C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C)\C",,1,T,0,F,1,0,0,0,1,0,0
267,91746708,"C[C@H]1[C@@]2(O1)C[C@]3(CO3)[C@@](C(=O)OCC4=CCN5[C@H]4[C@@H](CC5)OC2=O)(C)O","O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(C[C@]31O[C@H]3C)OC2)(C)O",,0,T,0,F,1,0,0,1,1,1,1
268,91746994,"C/C=C\1/CC2(C(O2)(C(=O)OCC3=CCN4[C@@H]3[C@H](CC4)OC1=O)C)COC(=O)C","C/C=C\1/CC2(COC(=O)C)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@@H](OC1=O)CC3",,0,T,0,F,1,0,0,1,1,1,1
269,91746995,"C/C=C\1/C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)COC(=O)C","C/C=C\1/C[C@@H](COC(=O)C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,0,T,0,F,1,0,0,1,1,1,1
270,91746999,"C/C=C/1\CC2(C(O2)(C(=O)OCC3=CCN4[C@@H]3[C@@H](CC4)OC1=O)C)CO","C/C=C/1\CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3",,0,T,0,F,1,0,0,1,1,1,1
271,91747008,"CC[C@H](C)[C@@H](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O","CC[C@@H]([C@@H](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O)C",,0,T,0,F,1,0,0,0,0,0,0
272,91747009,"CC([C@]1(CC(=C)[C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)O)Cl","CC([C@@]1(O)CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl",,0,F,0,F,1,0,0,1,1,1,1
273,91747010,"C[C@H]([C@]1(C[C@@H](C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C(C)C)O)O","CC([C@H]1C[C@](O)([C@H](O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C",,0,T,0,F,1,0,0,1,1,1,1
274,91747011,"CC(C)[C@H](C(=O)O[C@@H]1CCN2C1C(=CC2)CO)O","OCC1=CCN2C1[C@@H](CC2)OC(=O)[C@@H](C(C)C)O",,0,F,0,F,1,0,0,0,0,0,0
275,91747348,"CCC(C)[C@@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)O","CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)([C@H](O)C)O)C",,0,T,0,F,1,0,0,0,1,0,0
276,91747349,"CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)C","CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C=C(C)C",,0,F,0,F,1,0,0,0,1,0,0
277,91747351,"C[C@@H]([C@](C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)(C(C)(C)O)O)OC(=O)C","CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O",,0,T,0,F,0,0,0,0,1,1,0
278,91747352,"C[C@@H](C(C(C)C)(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)O)OC(=O)C","CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C([C@@H](OC(=O)C)C)(C(C)C)O",,0,T,0,F,1,0,0,0,0,1,0
279,91747355,"CCC(C)[C@@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O)O","CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@H](O)C)O)C",,0,T,0,F,1,0,0,0,1,0,0
280,91747358,"C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(CO)(C(C)O)O","C/C=C(/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(C(O)C)(CO)O)\C",,0,T,0,F,1,0,0,0,1,0,1
281,91747359,"C/C=C(/C)\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(CO)(C(C)O)O","C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)(CO)O)/C",,0,T,0,F,1,0,0,0,1,0,1
282,91747605,"C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)OC(=O)CC(C)C","CC(CC(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C)C)C",,0,F,0,F,0,0,0,0,1,0,0
283,91747606,"C/C=C(\C)/C(=O)O[C@@H](C)[C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C","C/C=C(/C(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C)C)\C",,0,T,0,F,0,0,0,0,1,0,0
284,91747608,"C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)O[Si](C)(C)C)O[Si](C)(C)C","CC(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C",,0,F,0,F,0,0,0,0,0,0,0
285,91747609,"C/C=C(/C)\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C","C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)/C",,1,T,0,F,0,0,0,0,0,0,0
286,91747611,"C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)O[Si](C)(C)C)(C(C)C)O[Si](C)(C)C","C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)\C",,1,T,0,F,0,0,0,0,0,0,0
287,91748008,"C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C=C(C)C","CC(=CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)C",,0,T,0,F,1,0,0,0,0,0,0
288,91748009,"C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C(\C)/CO)O)O","OC/C(=C/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)/C",,0,T,0,F,1,0,0,0,1,0,0
289,91748011,"C/C=C(\C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(C)O)O","C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)\C",,0,T,0,F,1,0,0,0,1,1,0
290,91748012,"CCC(C)C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C","CCC(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C)C",,0,T,0,F,1,0,0,0,0,0,0
291,91749686,"C/C=C(\C)/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)(C)O)O","C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)O)\C",,1,T,0,F,1,0,0,1,1,0,0
292,91749687,"C/C=C\1/C[C@@H]([C@](C(=O)OCC2=CCN3C2[C@H](CC3)OC1=O)(C)OC(=O)/C(=C\C)/C)C","C/C=C(\C(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)/C(=C\C)/C[C@@H]1C)CC3)/C",,0,T,0,F,1,0,0,1,1,1,0
293,91749688,"CCCCCCC(=O)OCC1=CCN2C1[C@@H](CC2)O","CCCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2",,0,F,0,F,0,0,0,0,0,0,0
294,91749690,"CC(=C)CC(=O)OCC1=CCN2C1[C@@H](CC2)O","CC(=C)CC(=O)OCC1=CCN2C1[C@H](O)CC2",,0,T,0,F,1,0,0,0,0,0,0
295,91749691,"C[C@H]1[C@H]([C@](C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C1=C)(C)OC(=O)C)C","CC(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3",,0,T,0,F,1,0,0,1,1,1,0
296,91749692,"C[C@]1(C(=O)OCC2=CCN3C2[C@H](CC3)OC(=O)C([C@]1(C)O)(C)C)O","O=C1O[C@H]2CCN3C2C(=CC3)COC(=O)[C@@]([C@@](C1(C)C)(C)O)(C)O",,0,T,1,F,1,0,0,1,1,1,1
297,91751310,"C[C@@H]([C@@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)O)OC(=O)C","CC(=O)O[C@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)(C(C)C)O)C",,0,T,0,F,1,0,0,0,0,0,0
298,91751311,"C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](C)OC(=O)C)(C(C)C)O","C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](OC(=O)C)C)(C(C)C)O)\C",,0,T,0,F,1,0,0,0,1,0,0
299,91751312,"C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O)O)OC(=O)C3=CC=CC=C3","O=C(c1ccccc1)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C",,0,T,1,F,1,0,0,0,0,0,0
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318,92245891,"C[C@@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]","O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-]",,0,F,1,F,1,0,0,1,1,1,1
319,92245892,"C[C@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)[O-]","O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-]",,0,F,1,F,1,0,0,1,1,1,1
320,92254804,"C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)OC)(C(C)(C)O)O)[O-]","CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C",,0,T,0,F,1,0,0,0,1,0,1
321,92258314,"C[C@@H]1C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C","O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C",,0,F,1,F,1,0,0,1,1,1,1
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323,92258316,"C[C@@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C","O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C",,0,F,1,F,1,0,0,1,1,1,1
324,92258317,"C[C@H]1C(=O)O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]1(C)O)(C)O)C","O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C",,0,F,1,F,1,0,0,1,1,1,1
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335,101286187,"C[N@+]12CC[C@H]([C@]1(C(=CC2)CO)O)O","OCC1=CC[N@@+]2([C@@]1(O)[C@H](O)CC2)C",,1,F,1,F,0,0,0,1,1,0,0
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337,101289784,"C/C=C/1\C[C@H]([C@H](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)C","C/C=C/1\C[C@@H](C)[C@@H](OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,0,T,0,F,1,0,0,1,1,1,0
338,101339003,"C/C=C(\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@H](C)O)(C(C)(C)O)O","C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O)\C",,0,T,0,F,1,0,0,0,1,0,1
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340,101339005,"CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C)[O-])(C(C)(C)O)O)O","CC(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)(C)C)(C(O)C)O)[O-]",,0,F,0,F,1,0,0,0,0,0,0
341,101339006,"C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O)[O-]","C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])/C",,0,T,0,F,1,0,0,0,0,0,0
342,101360987,"C[C@@H]([C@@](C(C)C)(C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O)O","OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-]",,0,F,0,F,1,0,0,0,0,0,0
343,101526911,"C/C=C/1\C[C@H]([C@@](C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC1=O)(C)OC(=O)C)C","C/C=C/1\C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3",,0,T,0,F,1,0,0,1,1,1,0
344,101602684,"CCC(C)C(C(C)O)(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)O","OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(CC)C)(C(O)C)O",,0,T,0,F,1,0,0,0,1,0,0
345,101605596,"CC[C@]([C@@H](C)O)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@](CC(=O)OC)(C(C)C)O)O","COC(=O)C[C@@](C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(CC)O)(C(C)C)O",,0,T,0,F,1,0,0,0,1,0,0
346,101609673,"C/C=C(\C)/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](C)O)(C(C)C)O)[O-]","C/C=C(/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])\C",,0,T,0,F,1,0,0,0,0,0,0
347,101609674,"C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)C=C(C)C)[O-])O)O","CC(=CC(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-])C",,0,F,0,F,1,0,0,0,0,0,0
348,101613210,"CC[C@]([C@H](C)O)(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](CC2)O)[O-])O","CC[C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])([C@@H](O)C)O",,0,F,0,F,1,0,0,0,0,0,0
349,101613211,"C[C@@H]1[C@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@](CC(=O)O1)(C(C)C)O)[O-])(C(C)C)O","O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3)[O-]",,0,F,0,F,1,0,0,1,1,1,1
350,101616166,"CC[C@@]1([C@@H](OC(=O)C[C@@](C(=O)O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC1=O)[O-])(C(C)C)O)C)O","CC[C@@]1(O)C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC(=O)[C@@](CC(=O)O[C@H]1C)(O)C(C)C)[O-]",,0,F,0,F,1,0,0,1,1,1,1
351,101635998,"CC(=O)O[C@]1(CC(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)C1)C","CC(=O)O[C@]1(C)CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C1",,0,F,0,F,1,0,0,1,1,1,0
352,101648301,"C[C@@H]([C@](C(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C","CC([C@@]([C@@H](O[Si](C)(C)C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)O[Si](C)(C)C)O[Si](C)(C)C)C",,0,T,0,F,0,0,0,0,0,0,0
353,101664189,"CCC(C)[C@]1(CC(=O)O[C@@H]([C@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(CC)O)C)O","CCC([C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-])C",,0,F,0,F,1,0,0,1,1,1,0
354,101674026,"C[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)(C)O)(C(C)(C)O)O)O","O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](O)C)O",,0,T,0,F,0,0,0,0,1,0,0
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481,6429060,"C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O","OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C)O",,1,F,0,F,1,0,0,0,1,0,0
482,6429061,"C/C=C(/C)\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O","C/C=C(\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)/C",,1,F,0,F,1,0,0,0,0,0,0
483,6429062,"C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(CO)O","OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)O",,1,F,0,F,1,0,0,0,1,0,0
484,6429063,"C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O","C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)\C",,1,F,0,F,1,0,0,0,0,0,0
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491,6912281,"C/C=C/1\C[C@H]([C@@](C(=O)OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC1=O)(C)O)C","C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2",,0,T,0,F,1,0,0,1,1,1,0
492,10086314,"COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)C3=CC=CC=C3","COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)c1ccccc1",,0,F,0,F,1,0,0,0,1,1,0
493,10344513,"CO[C@@H](C1=CC=CC=C1)C(=O)O[C@@H]2[C@H]([C@@H]3[C@H](CCN3C2=O)OC(=O)C4=CC=CC=C4)C(=O)OC","COC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1OC(=O)[C@H](c1ccccc1)OC)OC(=O)c1ccccc1",,0,F,0,F,1,0,0,0,1,1,0
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495,10497165,"C[C@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)/C","O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2",,0,F,0,F,1,0,0,1,1,1,0
496,10502318,"C[C@@H]1C[C@@]2(CC(=O)O[C@@H]3CC[N@+]4([C@@H]3[C@H](CC4)COC(=O)[C@]1(O2)C)CCl)C","ClC[N@+]12CC[C@H]3[C@@H]2[C@@H](CC1)OC(=O)C[C@@]1(O[C@@](C(=O)OC3)(C)[C@@H](C1)C)C",,,,1,F,1,0,0,1,1,1,0
497,10572291,"C[C@H]1CC(=O)O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]1(C)OCC4=CC=CC=C4","O=C1O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1",,0,F,0,F,0,0,0,1,1,0,0
498,10717096,"C[C@@H]1C/C(=C\C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@H](CC3)COC(=O)[C@]1(C)O)CCl)/C","ClC[N+]12CC[C@H]3[C@@H]2[C@@H](CC1)OC(=O)/C=C(/C)\C[C@H]([C@@](C(=O)OC3)(C)O)C",,0,F,0,F,1,0,0,1,1,1,0
499,10738499,"C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)/C","CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CCN3[C@H]2[C@H](OC(=O)/C=C(\C[C@H]1C)/C)CC3",,0,F,0,F,1,0,0,1,1,1,0
500,10739462,"C[C@@H]1C/C(=C\C(=O)O[C@@H]2CC[N+]3([C@@H]2[C@H](CC3)COC(=O)[C@]1(C)OC(=O)C)[O-])/C","CC(=O)O[C@@]1(C)C(=O)OC[C@H]2CC[N+]3([C@H]2[C@H](OC(=O)/C=C(\C[C@H]1C)/C)CC3)[O-]",,0,F,0,F,1,0,0,1,1,1,0
501,10787656,"C[C@@H]1C/C(=C\C(=O)O[C@@H]2CCN3[C@@H]2[C@H](C[C@@H]3CC(=O)OC)COC(=O)[C@]1(C)O)/C","COC(=O)C[C@H]1C[C@H]2[C@H]3N1CC[C@H]3OC(=O)/C=C(\C[C@H]([C@@](C(=O)OC2)(C)O)C)/C",,0,F,0,F,1,0,0,1,1,1,0
502,11233017,"C1CN2CC[C@H]([C@H]2[C@H]1COCC3=CC=CC=C3)OCC4=CC=CC=C4","c1ccc(cc1)COC[C@H]1CCN2[C@H]1[C@H](OCc1ccccc1)CC2",,1,F,0,F,1,0,0,0,1,1,0
503,11303112,"C1CCOC(C1)O[C@H]2CCN3[C@@H]2[C@H]([C@H](C3)O)C(=O)O","O[C@H]1CN2[C@H]([C@H]1C(=O)O)[C@H](CC2)OC1CCCCO1",,,,0,F,1,0,0,0,0,0,0
504,11369281,"CCOC(=O)[C@H]1[C@H](CN2[C@H]1[C@H](CC2)OC(C)(C)C)O","CCOC(=O)[C@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC(C)(C)C",,0,F,0,F,1,0,0,1,1,0,0
505,14287858,"C/C=C/1\CC(=C)[C@@](C(=O)OCC2=C3[C@@H](CCN3C=C2)OC1=O)(CO)O","C/C=C/1\CC(=C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2",,1,F,0,F,0,0,0,1,1,1,1
506,14589311,"CC(C)(C)[Si](C)(C)OC[C@]12[C@H](CN3[C@H]1[C@@H](CC3)OC2=O)C4=CC=CC=C4","O=C1O[C@H]2[C@H]3[C@]1(CO[Si](C(C)(C)C)(C)C)[C@H](CN3CC2)c1ccccc1",,,,0,F,0,0,0,0,1,0,0
507,14589313,"C1CN2C[C@@H]([C@]3([C@@H]2[C@@H]1OC3=O)COC(=O)C4=CC=CC=C4)C5=CC=CC=C5","O=C(c1ccccc1)OC[C@@]12C(=O)O[C@H]3[C@@H]1N(C[C@@H]2c1ccccc1)CC3",,0,F,1,F,1,0,1,0,1,0,0
508,14659818,"C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](CC2)COC(=O)/C(=C/C)/CO)[O-]","C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](COC(=O)/C(=C/C)/CO)CC2)[O-])/C",,0,F,0,F,1,0,0,0,0,0,0
509,16082455,"CCOC(=O)[C@@H]1[C@H]([C@@H]([C@@H]2N1C[C@@H]([C@H]2OCOC)OCOC)C(=O)OC)C(=O)OC","COCO[C@H]1CN2[C@H]([C@@H]1OCOC)[C@H]([C@@H]([C@H]2C(=O)OCC)C(=O)OC)C(=O)OC",,,,0,F,1,0,0,0,0,1,0
510,21144858,"COC(=O)C1(CCN2C1C(CC2)OCC3=CC=CC=C3[NH+](O)[O-])[Se]C4=CC=CC=C4","COC(=O)C1(CCN2C1C(CC2)OCc1ccccc1[NH+](O)[O-])[Se]c1ccccc1",,,,0,F,0,0,0,0,0,0,0
511,21581303,"C[C@H]1C/C(=C\C(=O)O[C@@H]2CC[NH+]3[C@@H]2[C@H](CC3)COC(=O)[C@@]1(C)O)/C","O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CC[NH+]3CC2",,0,F,0,F,1,0,0,1,1,1,0
512,21626760,"C[Si](C)(C)CCOCOC[C@H]1CCN2[C@@H]1[C@H](CC2)OCOCC[Si](C)(C)C","C[Si](CCOCOC[C@H]1CCN2[C@@H]1[C@@H](OCOCC[Si](C)(C)C)CC2)(C)C",,,,0,F,0,0,0,0,0,0,0
513,21670206,"CC(C)(C)O[C@@H]1CN2[C@@H]([C@H]1OC(C)(C)C)[C@@H]([C@H](C2=O)O)C(=O)OC","COC(=O)[C@@H]1[C@@H](O)C(=O)N2[C@H]1[C@@H](OC(C)(C)C)[C@@H](C2)OC(C)(C)C",,,,0,F,1,0,0,0,1,0,0
514,22524559,"C/C=C/1\CC(=C)[C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)O)(C)O","C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2O",,1,F,0,F,1,0,0,1,1,1,1
515,23305279,"C/C=C/1\C[C@H]([C@@](C(=O)OC[C@H]2[C@@H](CN3[C@H]2[C@@H](CC3)OC1=O)OC(=O)C)(C)O)C","C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3C[C@H]2OC(=O)C",,0,F,0,F,1,0,0,1,1,1,1
516,44148183,"C/C=C(\C)/C(=O)OC/C(=C\C)/C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)/C(=C/C)/C","C/C=C(/C(=O)OCc1ccn2c1C(OC(=O)/C(=C/C)/C)CC2OC(=O)C)\COC(=O)/C(=C/C)/C",,,,0,F,1,0,0,0,0,1,0
517,46861355,"C/C=C\1/CC(C(C(=O)OCC2CCN3C2(C(CC3)OC1=O)C)(C)O)C","C/C=C\1/CC(C)C(C)(O)C(=O)OCC2C3(C(OC1=O)CCN3CC2)C",,0,T,0,F,1,0,0,1,1,1,0
518,51413602,"C/C=C/1\C[C@@H]([C@@H](C(=O)OC[C@H]2CC[NH+]3[C@H]2[C@@H](CC3)OC1=O)C)C","C/C=C/1\C[C@H](C)[C@H](C)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CC[NH+]3CC2",,0,F,0,F,1,0,0,1,1,1,0
519,52340564,"CC=C1C[C@H]([C@](C(=O)OC[C@@H]2CC[NH+]3[C@@]2([C@@H](CC3)OC1=O)C)(C)O)C","CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CC[NH+]3CC2)C",,0,F,0,F,1,0,0,1,1,1,0
520,52340565,"CC=C1C[C@H]([C@](C(=O)OC[C@@H]2CCN3[C@@]2([C@@H](CC3)OC1=O)C)(C)O)C","CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CCN3CC2)C",,0,T,0,F,1,0,0,1,1,1,0
521,68380175,"C1CN2CCC3C2C1COC(=O)/C=C\CC(=O)O3","O=C1C/C=C\C(=O)OCC2C3C(O1)CCN3CC2",,,,0,F,1,0,0,1,1,1,0
522,74934296,"CC=C(C)C(=O)OCC(=CC)C(=O)OCC1=C2C(CC(N2C=C1)OC(=O)C)OC(=O)C(=CC)C","CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C(=CC)C",,,,0,F,1,0,0,0,0,1,0
523,91746536,"C/C=C(\C)/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C=C(\C)/CO","OC/C(=C/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)/C",,1,F,0,F,1,0,0,0,0,0,0
524,91746606,"C[C@H]1C(CC(=O)O[C@H]2CCN3[C@H]2[C@@H](COC(=O)[C@@]1(C)O)[C@H](C3)OC)C","CO[C@H]1CN2[C@H]3[C@H]1COC(=O)[C@@](C)(O)[C@@H](C)C(CC(=O)O[C@H]3CC2)C",,0,F,0,F,1,0,0,1,1,1,0
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554,92263446,"C/C=C/1\C[C@@H]([C@@](C(=O)OC[C@@H]2[C@@H](CN3[C@@H]2[C@@H](CC3)OC1=O)O)(C)O)C","C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@H]3[C@H](OC1=O)CCN3C[C@H]2O",,0,F,0,F,1,0,0,1,1,1,1
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556,98567771,"C/C=C(/C)\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@@H](CC2)COC(=O)/C(=C\C)/CO)[O-]","C/C=C(\C(=O)O[C@@H]1CC[N+]2([C@@H]1[C@H](COC(=O)/C(=C\C)/CO)CC2)[O-])/C",,0,F,0,F,1,0,0,0,0,0,0
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564,101793685,"C[C@H]1CC2([C@@H]([C@]1(C(=O)OCC3CCN4[C@H]3C(CC4)OC2=O)C)C)O","O=C1OC2CCN3[C@@H]2C(CC3)COC(=O)[C@@]2([C@H](C1(O)C[C@@H]2C)C)C",,,,0,F,1,0,0,1,1,1,0
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575,6440436,"C/C=C(/C)\C(=O)O[C@H]1CN2CCC[C@H]2[C@H]1CO","OC[C@H]1[C@H](CN2[C@H]1CCC2)OC(=O)/C(=C\C)/C",,0,F,0,F,0,0,0,0,0,0,0
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