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Canonical SMILES,Experimental,Prediction,p-inactive,p-active,Max Simimilarity,Nr. Neighbors
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,,0,1.0,0.0,1.0,2
C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4648450527368263,0.5351549472631738,1.0,7
O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O,,0,0.6641118430278771,0.33588815697212293,1.0,17
CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C,,0,0.8000000000000002,0.0,0.8,2
O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O)[O-],,0,0.392514075111411,0.044985924888589046,0.4375,6
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.6687883435582822,0.3312116564417178,1.0,5
C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.6687883435582822,0.3312116564417178,1.0,5
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-],,0,1.0,0.0,1.0,2
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.0,1.0,1.0,5
C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4648450527368263,0.5351549472631738,1.0,7
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-],,0,0.6139958237998977,0.20743274762867356,0.8214285714285714,3
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,,1,0.0,0.696969696969697,0.696969696969697,2
COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C)O)C,,1,0.41149575440888314,0.5885042455911169,1.0,4
C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.0,1.0,1.0,4
CO[C@@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)[O-])(C(C)C)O)C,,0,0.3155362565930731,0.09622844928927979,0.4117647058823529,6
COC(C(C(=O)OCC1=CCN2C1C(O)CC2)(C(C)C)O)C,,0,0.5079330070957923,0.310248811086026,0.8181818181818182,16
OCC1=CCN2[C@H]1[C@H](O)CC2,,0,0.2855863820436472,0.18809782848266848,0.47368421052631576,13
O=C1OCC2=CCN3C2C(CC3)OC(=O)C2(CC(C1(C)O)C)OC2C,,0,0.5555555555555556,0.0,0.5555555555555556,4
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,,0,0.39959235906647145,0.21579225631814403,0.6153846153846154,15
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,,0,0.2799153239448391,0.20493316090364574,0.48484848484848486,16
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@H]1C)(C)O)C,,0,0.7391304347826085,0.0,0.7391304347826086,2
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,,0,0.470168504373376,0.19649816229329065,0.6666666666666666,7
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,,0,0.470168504373376,0.19649816229329065,0.6666666666666666,7
C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)\C,,0,0.3605059732958538,0.2571410855276756,0.6176470588235294,5
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.5294117647058824,0.0,0.5294117647058824,2
C/C=C/1\CC(CO)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,1,0.40688923881705075,0.4079255759977639,0.8148148148148148,7
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,,1,0.38776194150821147,0.4398242653883403,0.8275862068965517,10
C/C=C\1/CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,0,0.3309037721433437,0.3024295611899896,0.6333333333333333,6
C/C=C\1/CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.0,0.7857142857142857,0.7857142857142857,4
CC1OCC23CC1(O)C(=O)O[C@@H]1CCN4[C@@H]1C(=CC4)COC(=O)C3(O2)C,,0,0.5333333333333333,0.0,0.5333333333333333,2
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,,0,0.47258144459964857,0.3550047622969032,0.8275862068965517,3
COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(O)CC2)O)C,,1,0.3092783505154639,0.3573883161512027,0.6666666666666666,2
O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)[O-],,0,0.45161290322580644,0.0,0.45161290322580644,4
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,,0,0.7692307692307693,0.0,0.7692307692307693,2
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,,0,0.6428571428571429,0.0,0.6428571428571429,2
O=C1OC2CCN3C2C(=CC3)COC(=O)C(C2(C(C1=C)C)OC2)(C)O,,0,0.5770711883934554,0.11258398402033776,0.6896551724137931,6
COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O)C,,0,0.24396547058505172,0.11714564052605943,0.3611111111111111,3
CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O,,0,0.3055555555555556,0.0,0.3055555555555556,2
O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@H](O)CC2,,0,0.3344938788700805,0.16550612112991953,0.5,17
CC(CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,,0,0.38271624786503133,0.20819284304405963,0.5909090909090909,18
O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-],,0,0.392514075111411,0.044985924888589046,0.4375,6
C1OCC2=CCN3C2C(O1)CC3,,0,0.27188832815485264,0.16561167184514736,0.4375,14
CCNC(=O)O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccc(cc1)Cl)(CC)O)[O-],,0,0.2857142857142857,0.0,0.2857142857142857,2
CCC(c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2(C1[C@@H](CC2)OC(=O)Nc1ccccc1)[O-])O,,0,0.19205592433045637,0.08701384311140409,0.27906976744186046,3
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,,0,0.4510846514322364,0.38224868190109695,0.8333333333333334,5
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,,0,0.3558280634692595,0.18471247707128108,0.5405405405405406,3
C/C=C/1\CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.0,1.0,1.0,4
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,,0,0.4083073095183689,0.25835935714829766,0.6666666666666666,5
C/C=C/1\C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.4648450527368263,0.5351549472631738,1.0,7
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)[C@H](O)[C@H]2C)C,,0,0.30464219326243935,0.1792287744794961,0.4838709677419355,14
CC[C@](c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O,,0,0.2679647513495789,0.1764796930948655,0.4444444444444444,14
CCC(c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(c1ccccc1)(CC)O)O,,0,0.24891094932493332,0.15108905067506664,0.4,16
OC1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccccc1)(O)C)[O-],,0,0.3142857142857143,0.0,0.3142857142857143,2
O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)c1ccccc1)[O-],,0,0.2441008826079933,0.02060499974494786,0.2647058823529412,12
O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)C)(O)C)[O-],,0,0.3377910055812432,0.0684589944187568,0.40625,4
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,,0,0.3540059932743499,0.24599400672564997,0.6,5
CC[C@](c1ccccc1)(C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO)O,,0,0.27020534983925876,0.13888555925165041,0.4090909090909091,16
CC[C@](c1ccccc1)(C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O,,0,0.2702702702702703,0.0,0.2702702702702703,2
CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)[C@@](c1ccccc1)(CC)O)[O-])O,,0,0.34285714285714286,0.0,0.34285714285714286,2
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,,0,0.5882352941176471,0.0,0.5882352941176471,2
C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C([C@@H]([C@H]1C)C)(C)C,,0,0.6785714285714286,0.0,0.6785714285714286,3
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,,0,0.5728453007305349,0.22025814754532727,0.7931034482758621,4
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,,0,0.5428571428571428,0.0,0.5428571428571428,2
C/C=C\1/CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.18932674755717813,0.48924468101425045,0.6785714285714286,6
CC=C1CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,,1,0.18932674755717813,0.48924468101425045,0.6785714285714286,6
CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,,1,0.0,1.0,1.0,5
COC(C(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)C)O)C,,0,0.3851028629788561,0.23028175240575927,0.6153846153846154,18
CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC,,0,0.34579190042669705,0.09865254401774737,0.4444444444444444,40
CC([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl,,0,0.5161290322580645,0.0,0.5161290322580645,3
CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],,0,0.6139958237998977,0.20743274762867356,0.8214285714285714,3
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@](C(=C)C[C@]21O[C@H]2C)(C)O,,0,0.2584617012409094,0.24153829875909066,0.5,14
COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(=CC)C)[O-])O)C,,0,0.3558280634692595,0.18471247707128108,0.5405405405405406,3
Clc1ccc(cc1)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc(cc1)Cl,,0,0.17857145141155928,0.13961036677025887,0.3181818181818182,15
COc1c(OC)cc(cc1OC)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC,,0,0.2395981499973146,0.12040185000268534,0.36,17
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