SMILES,Mutagenicity,Probability(0),Probability(1),Nr Neighbors,Warnings
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O,0,0.6119585417337126,0.38804145826628744,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.5157650189402272,0.48423498105977286,8,
O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O,0,0.6420300100118642,0.3579699899881358,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC([C@H]1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C,0,0.4652024051190886,0.3347975948809114,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@@H](O)C)(C(C)C)O)[O-],0,0.392514075111411,0.044985924888589046,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.5365778625484526,0.46342213745154737,7,
C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.5365778625484526,0.46342213745154737,7,
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-],0,0.7969924812030075,0.2030075187969925,3,
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,1,0.0,1.0,4,
C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.5157650189402272,0.48423498105977286,8,
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-],0,0.6139958237998978,0.20743274762867359,3,
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,1,0.0,0.696969696969697,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(=CC)C)O)C,0,0.5072463768115942,0.4927536231884058,5,
C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,1,0.216,0.784,6,
CO[C@@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)[O-])(C(C)C)O)C,0,0.28424935594520473,0.12751534993714825,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COC(C(C(=O)OCC1=CCN2C1C(O)CC2)(C(C)C)O)C,0,0.4979850699077264,0.32019674827409195,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1=CCN2[C@H]1[C@H](O)CC2,0,0.27053403710672375,0.20315017341959207,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OCC2=CCN3C2C(CC3)OC(=O)C2(CC(C1(C)O)C)OC2C,0,0.5555555555555556,0.0,5,
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,0,0.6153846153846154,0.0,2,
CC[C@@]1(O)C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.26153582301374584,0.223312661834739,15,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@H]([C@]([C@H]1C)(C)O)C,0,0.42154209161689865,0.31758834316571005,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.470168504373376,0.19649816229329065,7,
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,0,0.470168504373376,0.19649816229329065,7,
C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)\C,0,0.4000028323797655,0.21764422644376394,6,
C/C=C\1/CC(=C)[C@](O)(CO)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],0,0.2703657120743034,0.259046052631579,4,
C/C=C/1\CC(CO)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,1,0.4068892388170508,0.4079255759977639,7,
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,1,0.38776194150821147,0.43982426538834035,10,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.3309037721433437,0.30242956118998965,6,
C/C=C\1/CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,1,0.0,0.7857142857142857,4,
CC1OCC23CC1(O)C(=O)O[C@@H]1CCN4[C@@H]1C(=CC4)COC(=O)C3(O2)C,0,0.2938975987152688,0.23943573461806447,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.47258144459964857,0.35500476229690314,3,
COC(C(C(O)(C)C)(C(=O)OCC1=CCN2C1C(O)CC2)O)C,1,0.3092783505154639,0.3573883161512027,2,
O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)[O-],0,0.45161290322580644,0.0,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.46241576873451884,0.3068150004962503,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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)CC3,0,0.34634003556896414,0.2965171072881788,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OC2CCN3C2C(=CC3)COC(=O)C(C2(C(C1=C)C)OC2)(C)O,0,0.5572362730569028,0.1324188993568903,5,
COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O)C,0,0.2626405310275851,0.09847058008352598,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2(C1C(O)CC2)[O-])O,0,0.3055555555555556,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@H](O)CC2,0,0.32372494432304366,0.17627505567695634,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,0,0.5909090909090909,0.0,2,
O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-],0,0.392514075111411,0.044985924888589046,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C1OCC2=CCN3C2C(O1)CC3,0,0.2593544538981432,0.17814554610185676,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCNC(=O)O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccc(cc1)Cl)(CC)O)[O-],0,0.2857142857142857,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2(C1[C@@H](CC2)OC(=O)Nc1ccccc1)[O-])O,0,0.19205592433045637,0.08701384311140409,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.4510846514322364,0.38224868190109695,5,
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,0,0.3558280634692595,0.18471247707128108,3,
C/C=C/1\CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,1,0.216,0.784,6,
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,0,0.40830730951836897,0.25835935714829766,5,
C/C=C/1\C[C@H](C)[C@](O)(CO)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.5157650189402272,0.48423498105977286,8,
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)[C@H](O)[C@H]2C)C,0,0.2856205450554517,0.19825042268648377,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC[C@](c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O,0,0.26322662615117837,0.1812178182932661,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(c1ccccc1)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(c1ccccc1)(CC)O)O,0,0.23611118878486842,0.1638888112151316,15,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC1CC[N+]2(C1C(=CC2)COC(=O)C(c1ccccc1)(O)C)[O-],0,0.3142857142857143,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O[C@@H]1CC[N+]2(C1C(=CC2)COC(=O)c1ccccc1)[O-],0,0.2486890024973366,0.016016879855604547,16,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)C)(O)C)[O-],0,0.3470230565727756,0.059226943427224385,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.39098125170698317,0.20901874829301678,6,
CC[C@](c1ccccc1)(C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO)O,0,0.2595968476031186,0.14949406148779057,15,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC[C@](c1ccccc1)(C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)CO)[O-])O,0,0.2702702702702703,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(c1ccccc1)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)[C@@](c1ccccc1)(CC)O)[O-])O,0,0.34285714285714286,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.5882352941176471,0.0,2,
C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C([C@@H]([C@H]1C)C)(C)C,0,0.5251060820367751,0.15346534653465346,4,
C/C=C/1\C[C@@H](C)[C@](O)(COC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.5728453007305349,0.22025814754532727,4,
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,0,0.5428571428571428,0.0,2,
C/C=C\1/CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,1,0.1667864845434939,0.5117849440279347,7,
CC=C1CC(=C)C(C)(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,1,0.1667864845434939,0.5117849440279347,7,
CC=C1CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,1,0.0,1.0,5,
COC(C(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)(C(C)C)O)C,0,0.3395225464190982,0.27586206896551724,2,
CCCCC(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)CCCC,0,0.34705286204309826,0.09739158240134618,42,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC([C@@]1(O)C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl,0,0.5161290322580645,0.0,4,
CC=C1C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],0,0.6139958237998978,0.20743274762867359,3,
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@](C(=C)C[C@]21O[C@H]2C)(C)O,1,0.0,0.5,2,
COC(C(C(O)(C)C)(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(=CC)C)[O-])O)C,0,0.3558280634692595,0.18471247707128108,3,
Clc1ccc(cc1)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc(cc1)Cl,0,0.1822271510511737,0.13595466713064452,16,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COc1c(OC)cc(cc1OC)C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC,0,0.23175295193067963,0.12824704806932039,16,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(c1ccc2c(c1)OCO2)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)c1ccc2c(c1)OCO2,0,0.19161847571240684,0.10004819095425986,23,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(Cc1ccccc1)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1,0,0.2894266259150751,0.15501781852936936,18,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C=C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)(C)O,0,0.5078636959370905,0.20642201834862384,3,
CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O,0,0.49506269245400997,0.287546003198164,17,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OC(C)C(O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1)(O)C(C)C)CC3,0,0.3832971898768875,0.25670281012311247,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C(C(C1C)C)O,0,0.27516000798754187,0.2075986127021134,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OC2CCN3C2C(=CC3)COC(=O)C(C(C1C)C)C(O)C,0,0.26745922846022285,0.21529939222943242,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O,0,0.37220465987589274,0.18335089567966278,3,
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,0,0.2970008297595263,0.21912820249853818,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(CC31O[C@H]3C)OC2)(C)O,0,0.2919588889222006,0.24137444441113268,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(c1ccc(cc1)[N+](=O)[O-])OCC1=CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-],1,0.060501816305425664,0.2994981836945743,156,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1(O)C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)C([C@@H](C1C)C)(C)O,0,0.470014854872899,0.12257773771969355,5,
CCC12C(=O)OC3CC[N+]4(C3(O)C(=CC4)COC(=O)C(C2C)(OC1=O)C)C,1,0.0,0.47058823529411764,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(CC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C,0,0.2753152048448804,0.18622325669358114,17,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,1,0.26941436423212584,0.3112307970581968,6,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC1CC(=C)C(C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)O)C,1,0.0,0.3783783783783784,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)OC1CC[N+]2(C1C(=CC2)COOC(=O)C1=C(C)OC(=O)C1C)[O-])C,0,0.2558139534883721,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(C1C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C1O)(C)O)C,0,0.5714285714285714,0.0,2,
O=C(CC(O)(C)C)OC1CCN2C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O,0,0.6923076923076923,0.0,2,
O=C1OC2CC[N+]3(C2(O)C(=CC3)COC(=O)C(C(CC21OC2C)C)(C)O)C,1,0.0800732771099204,0.46538126834462507,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC[C@H]1C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.5517241379310345,0.0,4,
CC[C@@]1(O)C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.5517241379310345,0.0,4,
OC1CCN2C1C(=CC2)COC(=O)C1(C)C(C)OC(=O)C1C,0,0.2835393632226243,0.19794211825885713,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCNC(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC,0,0.19630040992363024,0.15369959007636977,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)NCC,0,0.18817766548595752,0.1451556678473758,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCNC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2,0,0.30064119690088165,0.19935880309911833,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(C(C(=O)OCC1=CCN2C1C(CC2)OC(=O)C(C(O)C)(O)C)(O)C)O,0,0.6521739130434783,0.0,2,
CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C)(OC(=O)C)C,0,0.27288029478785203,0.22711970521214794,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)OC1CCN2C1C(=CC2)COC(=O)C(C(OC(=O)C)C)(C(C)C)OC(=O)C,0,0.3054498355688126,0.23301170289272585,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@](C1)(C)C[C@H]2C)C,0,0.2793022544253616,0.22069774557463848,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C([C@H]1O)C(C)C)CC3,0,0.5517241379310345,0.0,2,
O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)C)[O-],0,0.36363636363636365,0.0,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)OC1(C)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)OC(=O)C)C)CC3,0,0.34634003556896414,0.2965171072881788,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC[N+]12CCC(C2C(=CC1)CO)O,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
O=C1OC2CC[N+]3(C2C(=CC3)COC(=O)C(C(C1C)(C)O)(C)O)C,0,0.28417505246690555,0.1674378507589009,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C=CC[N+]12CCC3C2C(=CC1)COC(=O)C(C(C(C(=O)O3)C)(C)O)(C)O,0,0.28706532856047046,0.15043467143952952,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1=CC[N+]2(C1C(O)CC2)CC,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)C,0,0.2858085989830005,0.10704854387414238,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)[C@]([C@H](O)C)(C(C)C)O,0,0.4573180462692192,0.23833412764382428,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.5072463768115942,0.4927536231884058,5,
CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C1(O)C(C)OC(=O)C1C)C,0,0.4000028323797655,0.21764422644376394,6,
CC=C(C(=O)OC1CCN2C1C(=CC2)COC(=O)C(=CC)CO)C,0,0.4600179694519317,0.3018867924528302,2,
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,0,0.31163946307178975,0.22682207538974866,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(C)C)(O)C,0,0.7619047619047619,0.0,4,
CC(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@H]1C,0,0.34237387091484667,0.22905470051372476,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/C,0,0.33297009743619843,0.28607752161142064,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(C(C)(C)C)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C(C)(C)C,0,0.2642454235194777,0.21575457648052232,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1=CC[N@+]2([C@H]1[C@H](O)CC2)[O-],0,0.26666666666666666,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC[C@@](c1ccc(cc1)Cl)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])O,0,0.2894736842105263,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC1(C)C(=O)OC2CCN3[C@@H]2C(=CC3)COC(=O)C(C1(C)O)(C)O,0,0.37427310058030805,0.26858404227683486,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@H]1O)(O)C(C)C)CC3,0,0.35809418024776685,0.2572904351368486,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COCC1=CCN2C1C(O)CC2,0,0.39959522580346796,0.24326191705367492,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC=C1C=C(C)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,1,0.0,0.6551724137931034,4,
COC(C(C(=O)OCC1=CCN2C1C(O)CC2)C(C)C)C,0,0.32459307480192967,0.23540692519807033,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1(O)C(=O)OCC2=CCN3C2C(OC(=O)C(C1(C)O)C(C)C)CC3,0,0.3650728407490377,0.27778430210810523,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C(=C/C)/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)CO,0,0.6666666666666666,0.3333333333333333,2,
C/C=C(/C(=O)OCC1=CCN2C1[C@H](O)CC2)\C,0,0.33297009743619843,0.28607752161142064,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OC2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@]([C@H]1C)(C)O)(C)O,0,0.6119585417337126,0.38804145826628744,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)\C,0,0.470168504373376,0.19649816229329065,7,
C/C=C/1\CC(C)C(O)C(=O)OCC2=CCN3C2[C@H](OC1=O)CC3,1,0.2787177674853848,0.3998536610860438,8,
OCC1(O)C(=O)OCC2=CCN3C2[C@H](OC(=O)C([C@@H](C1C)C)(C)O)CC3,0,0.470014854872899,0.12257773771969355,5,
OC/C(=C/C(=O)OC1CCN2C1C(=CC2)COC(=O)/C(=C\C)/CO)/C,0,0.310265885414069,0.289734114585931,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,1,0.0,0.6363636363636364,2,
C/C=C\1/CC(=C)[C@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,1,0.216,0.784,6,
C/C=C/1\CC(=C)C(O)(CO)C(=O)OCC2=CCN3C2C(OC1=O)CC3,1,0.0,1.0,5,
C/C=C/1\CC(C)C(C)(O)C(=O)OCC2=CC[N+]3(C2C(OC1=O)CC3)[O-],0,0.6139958237998978,0.20743274762867359,3,
C/C=C/1\C=C(/C)\C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,1,0.0,0.6551724137931034,4,
CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)O)C,0,0.5072463768115942,0.4927536231884058,5,
COCC1=CCN2C1[C@H](OC)CC2,0,0.2535659620740241,0.1839340379259759,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O,0,0.26282193490882283,0.18162250953562162,17,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(C)C)O,0,0.23778721906814937,0.17600588438012643,16,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)OCC1=CCN2C1[C@@H](CC2)OC(=O)C)C,0,0.3090400088160377,0.20947850970248072,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1=CCN2C1[C@@H](CC2)OC(=O)C,0,0.3533886906255498,0.20911130937445022,17,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)/C,1,0.3478933127174333,0.4333566872825667,4,
CCC(C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)O)C,0,0.2557002335133923,0.19591266971241408,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C/1\C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2[C@H](OC1=O)CC3)[O-],0,0.7969924812030075,0.2030075187969925,3,
C/C=C/1\CC(C)C(O)(CO)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,0,0.47258144459964857,0.35500476229690314,3,
C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CC[N+]3(C2(C(OC1=O)CC3)O)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
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,1,0.4534377766432428,0.5465622233567572,11,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)C)(C(C)C)O)[O-])\C,0,0.6060606060606061,0.0,2,
O=C1/C=C(\C)/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,0,0.5126179076584049,0.14255450613469856,4,
C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C\C)/CO)\C,0,0.4600179694519317,0.3018867924528302,2,
C/C=C\1/CC2(OC2)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,0,0.43035119178738923,0.2593039806264039,5,
O=C(OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1,0,0.24222944016888615,0.1577705598311139,20,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(OC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C/c1ccc(cc1)O,0,0.3654137863591521,0.2345862136408479,24,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])/C,0,0.41935483870967744,0.0,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,1,0.0,0.6363636363636364,2,
C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],1,0.16554988231205098,0.334450117687949,7,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCNC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/C,0,0.2839393149017563,0.2760606850982438,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC([C@@H]1C(=O)O[C@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@]1(C)O)(C)O)C,0,0.4652024051190886,0.3347975948809114,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC[C@]1(O)C(=O)OCC2=CCN3C2[C@H](OC(=O)C(=CC)C[C@H]1C)CC3,1,0.3934297165760091,0.4279988548525622,7,
CC=C1CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,1,0.216,0.784,6,
C/C=C/1\C=C(\C)/[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,1,0.0,0.6551724137931034,4,
OCC1=CC[N+]2([C@H]1[C@H](O)CC2)Cc1ccccc1,0,0.23809523809523808,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H](C1)C)C,0,0.17399973530703225,0.13034809077992432,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC[C@@]1(O)CC(=C)CC(=C)C(=O)O[C@H]2C3C(=CCN3CC2)COC1=O,1,0.1406876950512706,0.4218123049487294,4,
C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(OC)C)(C(C)C)O)/C,0,0.5185387426993256,0.25565480568777127,7,
O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(C)(C)C)([C@@H](OC(=O)C)C)O,0,0.281686954964051,0.21831304503594895,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(C)(C)C)([C@@H](O)C)O,0,0.5172413793103449,0.0,2,
C/C=C(\C(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(O)(C)C)(C(OC(=O)C)C)O)[O-])/C,0,0.5135135135135135,0.0,2,
COC(C(C(OC(=O)C)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,0,0.29642801092094767,0.20357198907905238,9,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@@H]1[C@@H](C)[C@@]2(O[C@@]1(C)CC(=O)O[C@@H]1CCN3[C@@H]1C(=CC3)COC2=O)C,0,0.24850337678356096,0.220246623216439,15,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]2(O[C@](C1)(C)C[C@]2(C)O)C,0,0.3179610384298207,0.23376309950121377,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@@H]2CCN3[C@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1,0,0.26577778306247324,0.18876767148298126,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
SCCCSC(=O)C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(OCc1ccc(cc1)OC)C)C,0,0.2129818101606198,0.15543924247095917,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COc1ccc(cc1)CO[C@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C[C@H]1C)CC3,0,0.2507068328343664,0.16595983383230034,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)C,1,0.20793225826536332,0.39206774173463665,9,
COc1ccc(cc1)CO[C@@]([C@@H](C=C1SCCCS1)C)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,0,0.20730968809316078,0.15380142301795033,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)C,1,0.20793225826536332,0.39206774173463665,9,
O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]([C@@H](C=C1SCCCS1)C)(OCc1ccccc1)C,0,0.22734801324787487,0.16659138069151905,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)/C,0,0.28856817858666284,0.288354898336414,6,
SCCCSC(=O)C[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(OCc1ccccc1)C)C,0,0.23230377116892487,0.16769622883107516,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CSCO[C@]([C@@H](C/C(=C/C)/C(=O)O)C)(C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,0,0.5,0.0,2,
[O-]S(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C)/C,0,0.3309278383697404,0.3212460746737379,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC[C@H]1C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],0,0.23118067692050606,0.1372403757110729,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(C(=C)[C@@H]([C@H]([C@](C(=O)OCC[Si](C)(C)C)(O[Si](C(C)(C)C)(C)C)C)C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,0,0.30199786900537084,0.23854267153516973,12,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COC(=O)C1=CCN2[C@H]1[C@H](O)CC2,0,0.2805949966193374,0.05273833671399595,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,0,0.3479429877905031,0.1814687769153793,12,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1=CCN2[C@H]1[C@H](O)CC2.CCCC[Sn]CCCC,0,0.47127271758869166,0.21622728241130834,12,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CSCO[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C/C)/C[C@H]1C)CC3,0,0.5710722525588149,0.18754843709635755,4,
CC[C@H]1C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.2581949383342319,0.21055506166576807,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C,0,0.37463533648343406,0.22536466351656592,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCOC(=O)C1=CCN2[C@H]1[C@H](CC2)OC(C)(C)C,0,0.14419667916849546,0.11896121556834663,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(C[C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@@H](O)C)O)C,0,0.47722259944728646,0.2955046732799862,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC([C@@]1(O)[C@@H](C)O[C@@H]2CCN3[C@@H]2C(=CC3)COC1=O)C,0,0.42465832887592736,0.3026143983968,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COC(=O)C1=CCN2[C@H]1[C@@H](CC2)O[C@H](c1c(cc(cc1C(C)C)C(C)C)C(C)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
CSCO[C@@]1(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)/C(=C\C)/C[C@H]1C)CC3,0,0.5710722525588149,0.18754843709635755,4,
CO/C(=N\S(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1)/[O-],,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
COC(=O)NS(=O)(=O)OC12C(OCc3ccccc3)CC[N+]2(C)CC=C1COCc1ccccc1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O)[O-],0,0.3045558803665262,0.07779706080994434,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@H](O)C)O,0,0.47691473925281025,0.2187374346602332,3,
CC(=O)O[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,0,0.2577465399800425,0.15250987027636773,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C[C@@H](C)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.5365778625484526,0.46342213745154737,7,
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,0,0.4510846514322364,0.38224868190109695,5,
C/C(=C\C)/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO,0,0.6666666666666666,0.3333333333333333,2,
C/C=C\1/CC(=C)[C@@](C)(O)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],1,0.16554988231205098,0.334450117687949,7,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@]1(O)[C@H](C)OC(=O)[C@@H]1C)/C,0,0.4000028323797655,0.21764422644376394,6,
C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)\C,0,0.33297009743619843,0.28607752161142064,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC1CCN2C1C(=CC2)COC(=O)c1ccccc1,0,0.3741354982004716,0.12586450179952835,30,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC[C@@]1(O)C(=O)OCC2=CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@]([C@@H](C(=O)O[C@@H]1C)O)(O)C(C)C,0,0.30891053907393556,0.2083308402364093,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.6328929442701896,0.181921870544625,4,
CCC([C@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](OC(=O)[C@@H]1O)C)(O)CC)C,0,0.24885604185212967,0.20568941269332486,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC([C@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](OC(=O)[C@@H]1O)C)(O)C(C)C)C,0,0.3171399654329913,0.23458417249804317,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C1)(O)C(C)C)CC3,0,0.3832971898768875,0.25670281012311247,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC([C@@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C,0,0.27403114071592194,0.19471885928407806,16,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C,0,0.49179626481264177,0.2908124308395321,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](O)C)O)C,1,0.2702702702702703,0.31796502384737674,2,
OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C,0,0.5714285714285714,0.0,2,
CC(=CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)C,0,0.4059328324537868,0.28637485985390543,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OC2CCN3C2C(=CC3)COC(=O)CC(C1)(C)O,0,0.3075743954199271,0.25242560458007296,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1=CC[N+]2(C1C(O)CC2)[O-],0,0.26666666666666666,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O)\C,1,0.3478933127174333,0.4333566872825667,4,
CC(=CC(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)C,0,0.2739950482964099,0.22600495170359003,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,0,0.34338363007888356,0.334035724759826,11,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCCC[Sn]1(CCCC)OCC2=CCN3[C@H]2[C@H](O1)CC3,0,0.21850950519765908,0.13149049480234096,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OC2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O)[O-],0,0.45161290322580644,0.0,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,1,0.11847465466010867,0.1254277843642816,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CO[C@@H](C(C(=O)OCC1=CC[N+]2([C@H]1[C@@H](O)CC2)C)(C(C)C)O)C,0,0.16903446097204422,0.1535461841892461,8,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C[C@@H](CO)[C@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,1,0.4068892388170508,0.4079255759977639,7,
CCC1(C)CO[C@@H]2CC[N+]3(C2(O)C(=CC3)COCC(C1=C)(C)O)C,1,0.0,0.28205128205128205,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1=CC[N+]2([C@H]1[C@H](O)CC2)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
O=C1/C=C(/C)\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,0,0.5126179076584049,0.14255450613469856,4,
C/C=C/1\C(=O)O[C@@H]2CC[N+]3(C2([O-])C(=CC3)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C)C,1,0.20906548214178486,0.2119871494371625,9,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COCCOCO[C@@H]1CCN2[C@@H]1C(=CC2)COCc1ccccc1,0,0.24066484517304193,0.051001821493624776,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
c1ccc(cc1)COCC1=CCN2[C@@H]1[C@@H](OCc1ccccc1)CC2,0,0.2129352674561182,0.15548578517546074,15,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1CN(CC(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3)C(=O)OC(C)(C)C,0,0.24432245991859575,0.2039534021503698,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1CNCC(=O)OCC2=CCN3[C@H]2[C@H](O1)CC3,0,0.2642454235194777,0.21575457648052232,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC(=O)CCC(=O)N1CC(=O)O[C@@H]2CC[NH+]3[C@@H]2C(=CC3)COC(=O)C1,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)CC(C1)CC1(C)SCCCS1)CC3,0,0.21039226158121335,0.17670451261233497,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC(=O)CO/N=C(\CC1CC(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C1)CC3)/C,0,0.1970034598588387,0.16663290377752493,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C/1\CC2(OC2)C(C)(O)C(=O)OCC2=CCN3C2C(OC1=O)CC3,0,0.43035119178738923,0.2593039806264039,5,
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,1,0.38776194150821147,0.43982426538834035,10,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H](C1)C)C,0,0.17399973530703225,0.13034809077992432,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC1CCN2C1C(=CC2)COC(=O)C(C(C)C)(C(C)C)O,0,0.49117232918354925,0.3088276708164508,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O)C,0,0.2858085989830005,0.10704854387414238,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OCC2=CC[N+]3([C@H]2[C@H](OC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)CC3)[O-],0,0.45161290322580644,0.0,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(Cc1ccccc1)OCC1=CC[N+]2(C1[C@H](O)CC2)[O-],0,0.3333333333333333,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C1(O)C(=O)OC2CCN3C2C(=CC3)COC(=O)C(C(OC(=O)C1O)C)(O)C(C)C)(O)C,0,0.2970008297595263,0.21912820249853818,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OCC2=CCN3C2C(OC(=O)C(C(C1C)(C)O)(C)O)CC3,0,0.6119585417337126,0.38804145826628744,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O[C@H]1CCN2[C@@H]1C(=CC2)C(=O)O,0,0.375,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)OCC1=CCN2C1C(O)CC2)(OC(=O)C)C,0,0.28291151998813185,0.2170884800118682,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-],0,0.35592425004189704,0.055840455840455834,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],0,0.4411764705882353,0.0,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.4222557152261496,0.046494284773850494,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C,1,0.2933677279304834,0.496105956280043,9,
CC(=O)OCC1=CCN2C1C(O)CC2,0,0.5714285714285714,0.0,2,
CC(=O)OCC1=CCN2C1C(CC2)OC(=O)C,0,0.273001914078861,0.22699808592113901,19,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCCCCCC(=O)OCC1=CCN2C1C(CC2)OC(=O)CCCCCC,0,0.35450788985611154,0.07406353871531701,53,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(CC1(O)OC(=O)C(C1C)C)OCC1=CCN2C1C(O)CC2,0,0.2756972847172672,0.18858842956844707,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.6153846153846154,0.0,5,
C/C=C(/C(=O)OC1CCN2C1C(=CC2)COC(=O)C)\C,1,0.23820928820371465,0.4436088936144671,9,
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@]2(C[C@]31O[C@H]3C)OC2)(C)O,0,0.2919588889222006,0.24137444441113268,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/CC2(COC(=O)C)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@@H](OC1=O)CC3,0,0.45195895522388063,0.14179104477611942,4,
C/C=C\1/C[C@@H](COC(=O)C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.5853241162010566,0.17329657345411578,4,
C/C=C/1\CC2(CO)OC2(C)C(=O)OCC2=CCN3[C@@H]2[C@H](OC1=O)CC3,0,0.3309037721433437,0.30242956118998965,6,
CC[C@@H]([C@@H](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)O)C,0,0.3452467670076878,0.2380865663256456,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC([C@@]1(O)CC(=C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)Cl,1,0.2391512416153578,0.2456972432331271,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC([C@H]1C[C@](O)([C@H](O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3)C,0,0.6153846153846154,0.0,2,
OCC1=CCN2C1[C@@H](CC2)OC(=O)[C@@H](C(C)C)O,0,0.2855875110751974,0.18809669945111834,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)C)([C@H](O)C)O)C,0,0.3946212602619312,0.2592248935842227,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)C=C(C)C,0,0.18837668306921343,0.17828998359745324,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)[C@](C(O)(C)C)([C@@H](OC(=O)C)C)O,0,0.28796400449943754,0.28346456692913385,2,
CC(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C([C@@H](OC(=O)C)C)(C(C)C)O,0,0.38733852936217034,0.27932813730449635,17,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)([C@H](O)C)O)C,0,0.5087741023658944,0.3094077158159239,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)C(C(O)C)(CO)O)\C,1,0.31380777800044796,0.3313535123221327,8,
C/C=C(\C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)C)(CO)O)/C,1,0.31380777800044796,0.3313535123221327,8,
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,0,0.26680424866373026,0.19986241800293644,15,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.26364930150630905,0.24986421200720438,17,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.2846244959622793,0.19813412472737593,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.3294497922068696,0.22610576334868596,5,
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,0,0.3294497922068696,0.22610576334868596,5,
CC(=CC(=O)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)C,0,0.4008811601724486,0.29142653213524367,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.3829982655649631,0.2598588772921799,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1C(=CC2)COC(=O)C(C(O)C)O)\C,0,0.28856817858666284,0.288354898336414,6,
CCC(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C)C,1,0.20793225826536332,0.39206774173463665,9,
C/C=C(/C(=O)O[C@@H]1CCN2C1C(=CC2)COC(=O)C(C(O)(C)C)O)\C,1,0.3078078078078078,0.3171921921921922,6,
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,0,0.5361217969615961,0.24959248875268958,6,
CCCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2,0,0.40475686902503516,0.07524313097496478,53,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=C)CC(=O)OCC1=CCN2C1[C@H](O)CC2,0,0.27748619769588245,0.22251380230411755,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@]1(C)C(=O)OCC2=CCN3C2[C@@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3,0,0.6227513227513227,0.16296296296296298,4,
O=C1O[C@H]2CCN3C2C(=CC3)COC(=O)[C@@]([C@@](C1(C)C)(C)O)(C)O,0,0.40478516280280624,0.28752252950488605,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.28556268231718496,0.24777065101614837,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.39098125170698317,0.20901874829301678,6,
O=C(c1ccccc1)O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C,0,0.4189101615279506,0.2733975307797418,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(O[C@@H]([C@](C(=O)OCC1=CCN2[C@@H]1[C@@H](O)CC2)(C(C)C)O)C)/C=C\c1ccccc1,0,0.3954739326683505,0.24738321018879242,22,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(O[C@H]([C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)(C(C)C)O)C)CCc1ccccc1,0,0.393325639529822,0.2733410271368446,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O,0,0.46320035455553865,0.2867996454444613,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=CC(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)C,0,0.2739950482964099,0.22600495170359003,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/CC2(C)O[C@@]2(C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,1,0.30684169085187846,0.34833072294122497,7,
OC1CCN2C1C(=CC2)COc1ccc[nH]1,0,0.3274699880611445,0.1725300119388555,12,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COCC1=CCN2C1C(CC2)OC(=O)c1c[nH]cc1,0,0.1709639656906891,0.13338386039626743,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCCCCC(=O)OCC1=CCN2C1[C@H](O)CC2,0,0.40475686902503516,0.07524313097496478,53,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)OC1(C)C(C)C(=O)OC2CCN3C2C(=CC3)COC(=O)C1(C)O)C,0,0.4442701517926623,0.29647058894807843,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC([C@@H]1C(=O)O[C@@H]2CCN3C2C(=CC3)COC(=O)[C@]([C@]21CO2)(C)O)C,0,0.3486716679560542,0.2584711891868029,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)O[C@H]1CCN2[C@H]1C(=CC2)COC(=O)C=C(C)C)/C,1,0.3147682757486529,0.33740563729482537,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C=CC[N+]12CC[C@H]([C@@H]2C(=CC1)CO)O,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
CO[C@@H]([C@@](C(=O)OCC1=CC[N+]2([C@@H]1[C@H](O)CC2)[O-])(C(C)C)O)C,0,0.28424935594520473,0.12751534993714825,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O[C@@H]1CCN2[C@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O,0,0.6420300100118642,0.3579699899881358,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@]([C@H](O)C)(C(C)C)O)[O-],0,0.392514075111411,0.044985924888589046,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],0,0.392514075111411,0.044985924888589046,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-],0,0.45161290322580644,0.0,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-],0,0.45161290322580644,0.0,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)[O-],0,0.45161290322580644,0.0,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)[O-],0,0.45161290322580644,0.0,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.3558280634692595,0.18471247707128108,3,
O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C,0,0.28417505246690555,0.1674378507589009,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C,0,0.28417505246690555,0.1674378507589009,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)C,0,0.28417505246690555,0.1674378507589009,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@H]2CC[N+]3([C@@H]2C(=CC3)COC(=O)[C@@]([C@@]([C@H]1C)(C)O)(C)O)C,0,0.28417505246690555,0.1674378507589009,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1=CC[N+]2([C@@H]1[C@H](O)CC2)CC,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]([C@@]2([C@@H](C1=C)C)OC2)(C)O,0,0.5572362730569028,0.1324188993568903,5,
O=C1OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)CC3,0,0.6119585417337126,0.38804145826628744,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC[C@H]1C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.2581949383342319,0.21055506166576807,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C=C1C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H](C1C)C)(C)O[Si](C(C)(C)C)(C)C,0,0.7333333333333333,0.0,3,
C=C(C([C@H]([C@](C(=O)OC([Si](C)(C)C)C)(O[Si](C(C)(C)C)(C)C)C)C)C)C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO[Si](C(C)(C)C)(C)C,0,0.30199786900537084,0.23854267153516973,12,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(=C)C([C@H]([C@](C(=O)OC([Si](C)(C)C)C)(O[Si](C(C)(C)C)(C)C)C)C)C,0,0.32089193176664055,0.2196486087739,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)C(C[C@]1(C)O)C(C)C)CC3,0,0.31842264657952585,0.2482440200871408,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC[C@@](C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)([C@@H](O)C)O,0,0.4513052980342165,0.27596742923851075,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)CO)(C(O)C)O,0,0.31946594285038354,0.18053405714961643,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1=CC[N@@+]2([C@@]1(O)[C@H](O)CC2)C,1,0.09022556390977443,0.20977443609022556,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(OCC1=CCN2[C@H]1[C@H](O)CC2)CCCC(=O)OCC(Cl)(Cl)Cl,0,0.2646120104692787,0.1969264510691829,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C/1\C[C@@H](C)[C@@H](OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.34442475024170155,0.3107476635514019,6,
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,0,0.4510846514322364,0.38224868190109695,5,
CC(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],0,0.4411764705882353,0.0,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(O)(C)C)(C(O)C)O)[O-],0,0.3325831237552128,0.05630576513367613,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.6060606060606061,0.0,2,
OCC1=CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],0,0.38235294117647056,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C/1\C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)CC3,0,0.5007619047619047,0.2849523809523809,5,
OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(CC)C)(C(O)C)O,0,0.36047155432505107,0.21645152259802586,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.36872763229926314,0.21747926425246095,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.6060606060606061,0.0,2,
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,0,0.4276345483308861,0.0580797373833996,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC[C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])([C@@H](O)C)O,0,0.4375,0.0,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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-],0,0.4411764705882353,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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-],0,0.45714285714285713,0.0,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@]1(C)CC(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)C1,0,0.24238820416710913,0.22189751011860517,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.31163946307178975,0.22682207538974866,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.4444444444444444,0.0,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.35828503836477194,0.1774292473495137,3,
O=C(CC(O)(C)C)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@@](C(O)(C)C)([C@@H](OC(=O)C)C)O,0,0.2585261700040395,0.257602862254025,2,
OC/C(=C/C(=O)O[C@@H]1CC[N+]2([C@@H]1C(=CC2)COC(=O)[C@](C(O)(C)C)(C(O)C)O)[O-])/C,0,0.3245803727731439,0.0856760374832664,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)OCC1=CCN2[C@H]1[C@H](O)CC2)/CO,0,0.5263157894736842,0.0,2,
C/C=C(/C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)/C(=C/C)/CO)\C,0,0.4600179694519317,0.3018867924528302,2,
C/C=C/1\CO[C@@H]2CCN3[C@@H]2C(=CC3)COC[C@H]([C@@H]1C)C,0,0.1821136513708816,0.12823117621532532,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)O)C,0,0.4482758620689655,0.3642241379310345,3,
CO[C@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2C1[C@H](CC2)OC(=O)C)O)C,1,0.2984014209591474,0.37901793387956223,2,
CO[C@H]([C@@](C(OC(=O)C)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)OC(=O)/C(=C\C)/C)[O-])O)C,0,0.29642801092094767,0.20357198907905238,9,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
ClC[C@@]1(O)C(=O)O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@@H]([C@H]1C)C)(C)O,0,0.5517241379310345,0.0,4,
C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CC[N+]3(C2([C@H](OC1=O)CC3)[O-])C,0,0.37075791855203627,0.18806561085972853,3,
CC(=O)O[C@H]([C@@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])(C(C)C)O)C,0,0.4,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@]([C@H](C1)C)(C)O,0,0.5366608796296296,0.09296875000000002,6,
O=C1O[C@@H]2CCN3[C@@H]2C(=CC3)COC(=O)[C@@]2(O[C@@](C1)(C)C[C@]2(C)O)C,0,0.3179610384298207,0.23376309950121377,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COC(C(C(=O)OCC1=CC[N+]2(C1[C@@H](O)CC2)Cc1ccn2c1[C@@H](O)CC2)(C(C)C)O)C,0,0.16974317817014445,0.08025682182985554,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)OCC([C@@H]([C@H](C(=O)OCC1=CC[N+]2([C@H]1[C@H](O)CC2)[O-])C)O)C)\C,0,0.31650371015514567,0.12794073428929878,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CO[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1[C@@H](O)CC2)(C(C)C)OC(=O)C)C,0,0.35124975470976044,0.264134860674855,17,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C/1\CC(=C)[C@@](C)(OC(=O)C)C(=O)OCC2=CC[N+]3([C@H]2[C@H](OC1=O)CC3)[O-],1,0.17002243048386723,0.302199791738355,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1C(=CC2)COC(=O)[C@](C(OC(=O)C)(C)C)([C@@H](O)C)O)/C,1,0.3155487804878048,0.3609218077474893,4,
CC(C(C(=O)OCC1=CC[N+]2(C1C(CC2)OC(=O)C(C(O)C)(C(C)C)O)[O-])(C(O)C)O)C,0,0.4222557152261496,0.046494284773850494,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@@H]1CC[N+]2([C@H]1C(=CC2)COC(=O)[C@@]([C@H](O)C)(C(C)C)O)[O-],0,0.4411764705882353,0.0,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC1CC[N+]2(C1C(=CC2)COC(=O)C(C(C(O)C)(O)C)(O)C)[O-],0,0.35592425004189704,0.055840455840455834,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC[C@]1(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC(=O)[C@@](C[C@H]1C)(O)[C@H](Cl)C)CC3,0,0.30223709756905887,0.22901290243094108,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)OCC1=CC[N+]23[C@H]1[C@H](CC2)OC3)/C,0,0.20203723035226837,0.09208041670655515,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC([C@@](C(=O)OCC1=CCN2[C@H]1[C@@H](CC2)OC(=O)C1(C)OC1C)([C@H](O)C)O)C,0,0.72,0.0,2,
O=C1O[C@H](C)[C@@](O)(C(C)C)C(=O)OCC2=CCN3C2C(OC(=O)[C@@](C1)(O)C(C)C)CC3,0,0.3832971898768875,0.25670281012311247,16,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CO[C@@H]([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)O)C,0,0.3002580382535076,0.25974196174649244,13,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC([C@@](C(=O)OCC1=CCN2[C@H]1CCC2)([C@@H](O)C)O)C,0,0.45723804957921194,0.2700346776935153,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(C(C(=O)OCC1=CC[N@+]2(C1CCC2)[O-])([C@@H](O)C)O)C,0,0.39285714285714285,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(C(=O)OCC1=CCN2C1CCC2)(C(O)C)O)C,0,0.3632205557908417,0.2367794442091583,15,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@@H]([C@](C(=O)OCC1=CCN2[C@H]1CCC2)(C(C)C)OC(=O)C)C,0,0.23907205265690826,0.1894993759145203,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)OCC1=CCN2C1CC(C2)OC(=O)/C(=C/C)/C)\C,1,0.22867535329846694,0.24958551626675052,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COC(C(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])(C(C)C)O)C,0,0.2511265219056322,0.09173062095151062,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C/C(=O)OCC1=CCN2[C@H]1CCC2,1,0.13989019998060295,0.1401098000193971,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC([C@]([C@H](O[Si](C)(C)C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O[Si](C)(C)C)C,0,0.2406018040208614,0.1879696245505671,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CCN2[C@H]1CCC2)O)C,1,0.2658518367081154,0.3147933245822072,12,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CO[C@@H]([C@@](C(O)(C)C)(C(=O)OCC1=CC[N+]2([C@H]1CCC2)[O-])O)C,0,0.21976108026145938,0.13159027108989202,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3[C@H]2[C@H](OC1=O)[C@H](O)C3,0,0.5761532596263821,0.173846740373618,4,
C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN3C[C@@H](OC1=O)[C@@H](O)C23,0,0.5978205519910379,0.17995722578674,4,
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,1,0.0,0.7931034482758621,2,
CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,1,0.3889164086872393,0.6110835913127607,10,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC1=CCN(C)CC[C@H](C1=O)O,1,0.0,0.3103448275862069,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CN1CC[C@H]2OC(=O)/C(=C/COC(=O)C)/C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,1,0.0,0.7419354838709677,2,
CN1CCC2OC(=O)[C@](O)(C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,1,0.0,0.65625,2,
C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,1,0.0,0.7096774193548387,2,
OC/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,1,0.0,0.65625,2,
CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@@H](C(C(=O)OCC(=CC1)C2=O)(C)C)C,1,0.1190439711965681,0.6050939598379146,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CN1CC[C@H]2OC(=O)[C@]3(O[C@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C,1,0.3889164086872393,0.6110835913127607,10,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,1,0.42308336309620165,0.5769166369037984,9,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CN1CCC2OC(=O)C(O)(CC(C(C(=O)OCC(=CC1)C2=O)(C)O)C)C(O)C,1,0.3819576898969174,0.40375659581736834,10,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C=CC1=CC(C)(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,1,0.0,0.5714285714285714,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@H](Cl)C,1,0.0,0.6060606060606061,2,
C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,1,0.07591480671690658,0.4955137647116648,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C=C/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,1,0.07591480671690658,0.4955137647116648,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C[C@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@H](OC1=O)C2=O)C,1,0.42308336309620165,0.5769166369037984,9,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CN1CC[C@H]2OC(=O)[C@@]3(O[C@@H]3C)C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,1,0.0,0.7931034482758621,2,
C/C=C/1\C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,1,0.42308336309620165,0.5769166369037984,9,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC/C/1=C/[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,1,0.21786405016534735,0.418499586198289,6,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C[C@@H](C)[C@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,1,0.42308336309620165,0.5769166369037984,9,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CN1CC[C@H]2OC(=O)C3(O[C@@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,1,0.0,0.7931034482758621,2,
CN1CC[C@H]2OC(=O)C(O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,1,0.0,0.65625,2,
CN1CC[C@H]2OC(=O)[C@@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C)C(Cl)C,1,0.2545152517001154,0.46962267933436735,7,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CN1CC[C@@H](OC(=O)C)C(=O)C(=CC1)COC(=O)C,1,0.0,0.5357142857142857,2,
CN1CCC(OCc2ccccc2)C(=O)C(=CC1)COCc1ccccc1,1,0.08058326937835762,0.19214400334891507,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CN1CC[C@H]2OC(=O)C(C(C)C)C(C(C(=O)OCC(=CC1)C2=O)(C)O)C,1,0.3041307390263351,0.35104167476676834,9,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[N+](CC[C@@H](OC1=O)C2=O)([O-])C,0,0.26284961838309945,0.2093726038391228,9,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C/1\C(=O)O[C@@H]2CCN(C)CC=C(C2=O)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C,1,0.26106202866120537,0.5453895842420204,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(O)C,1,0.0,0.65625,2,
CO[C@@H]1CCN(C)CC=C(C1=O)COC(=O)C([C@H](C[C@@]1(CO)OC1C)C)(C)C,1,0.0,0.3684210526315789,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CN1CC[C@@H]2OC(=O)[C@@]3(O[C@H]3C)C[C@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C,1,0.0,0.7931034482758621,2,
CN1CC[C@@H]2OC(=O)[C@@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)C(OC(=O)C)C,1,0.0,0.65625,2,
CN1CC[C@@H]2OC(=O)[C@@](O)(C[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)[C@@H](O)C,1,0.0,0.65625,2,
CN1CC[C@@H]2OC(=O)C(C)C(C(C(=O)OCC(=CC1)C2=O)(C)O)C,1,0.3126346196306351,0.3425377941624682,9,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CN1CC[C@@H]2OC(=O)C3C(=O)OC(C(=O)OCC(=CC1)C2=O)(C3C)C,1,0.0,0.5806451612903226,2,
C/C=C/1\C[C@H](C)[C@@](C)(O)C(=O)OCC2=CCN(CC[C@H](OC1=O)C2=O)C,1,0.0,0.7931034482758621,2,
CCC12C(=O)O[C@H]3CCN(C)CC=C(C3=O)COC(=O)C([C@@H]2C)(OC1=O)C,1,0.0,0.5454545454545454,2,
CN1CC[C@H]2OC(=O)/C(=C/[C@@H]([C@](C(=O)OCC(=CC1)C2=O)(C)OC(=O)C)C)/C(O)C,1,0.2063849513981651,0.3936150486018349,6,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C(=O)O[C@H]2CCN(C)CC=C(C2=O)COC(=O)[C@@]([C@H]([C@@H]1OC(=O)C)C)(C)OC(=O)C,1,0.26106202866120537,0.5453895842420204,14,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C=C/C/1=C/C(C)C(C)(OC(=O)C)C(=O)OCC2=CCN(CCC(OC1=O)C2=O)C,1,0.07591480671690658,0.4955137647116648,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C/1\CC(C)C(O)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,1,0.2490185116825092,0.39614277864007147,11,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCC2=CCN(CC[C@@H](OC1=O)C2=O)C,1,0.42308336309620165,0.5769166369037984,9,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CN1CC[C@H]2OC(=O)[C@H](C(C)C)[C@]3([C@@](C(=O)OCC(=CC1)C2=O)(C)O)OC3,1,0.2500714365581245,0.31242856344187553,7,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CN1CC[C@H]2OC(=O)[C@](O)(C[C@H]([C@@](C(=O)OCC(=CC1)C2=O)(C)O)C)[C@H](O)C,1,0.3819576898969174,0.40375659581736834,10,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CN1CCC2OC(=O)[C@]3(C)C(=O)C[C@H]([C@@]3(C(=O)OCC(=CC1)C2=O)C)C,1,0.0,0.42857142857142855,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COC(=O)[C@]1(C[C@H]([C@](C(=O)OCC2=CCN(C)CC[C@H](C2=O)O)(O)C)C)O[C@@H]1C,1,0.35919898044968407,0.433904467826178,6,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@@H]2CCn3c2c(COC(=O)[C@]([C@]([C@H]1C)(C)O)(C)O)cc3,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2,0,0.5161290322580645,0.0,2,
C/C=C(\C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)/C(=C\C)/CO)/C,1,0.16605264064301972,0.2185627439723649,10,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C[C@@H](C)[C@@](C)(OC(=O)C)C(=O)OCc2c3[C@@H](OC1=O)CC(=O)n3cc2,0,0.20501847806025436,0.17959690655513025,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C[C@@H](C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,0,0.23143198923416577,0.15745689965472315,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)[C@H](O)Cn3cc2,0,0.2258705811002067,0.13524053001090441,8,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OC2CCN3C2C2(COC(=O)C(C(C1C)(C)O)(C)O)OC2C3,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
OCC1CCN2C1C(CC2)OC(=O)[C@]([C@@H](O)C)(C(C)C)O,0,0.5652173913043478,0.0,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)OC1CC[N+]2(C1C(COC(=O)/C(=C/C)/CO)CC2)[O-])\C,0,0.22847451767692595,0.0473875512885913,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
O=C(c1ccc2c(c1)OCO2)OC[C@@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)c1ccc2c(c1)OCO2,0,0.2446167799203678,0.028110492806904946,28,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COc1c(OC)cc(cc1OC)C(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)c1cc(OC)c(c(c1)OC)OC,0,0.3868883393382813,0.047894269357370865,8,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(CC(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)CC(C)C)C,0,0.35294117647058826,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(Cc1ccccc1)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)Cc1ccccc1,0,0.4444444444444444,0.0,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)OC[C@H]1CCN2[C@@H]1[C@H](CC2)OC(=O)C,0,0.20012147816749695,0.1042263479194596,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OC2CCN3C2C(CC3)COC(=O)C(C(C1C)(C)O)C,0,0.3,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(c1ccc(cc1)[N+](=O)[O-])OCC1CCN2C1C(CC2)OC(=O)c1ccc(cc1)[N+](=O)[O-],1,0.09220004834058007,0.342582560355072,202,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)nc1OC1CCn2c1c(CO)cc2,0,0.3325804063739723,0.08677443233570513,34,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1C=C(C)C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,0,0.2164706657239685,0.11686266760936483,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=CC(=O)OCc1ccn2c1[C@@H](CC2)OC(=O)C=C(C)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
CC=C(C(=O)OC1CC[N+]2(C1C(COC(=O)C(=CC)CO)CC2)[O-])C,0,0.22847451767692595,0.0473875512885913,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC=C(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=CC)CO)C,1,0.16605264064301972,0.2185627439723649,10,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OC2CC[N+]3(C2C2(COC(=O)C(C(C1C)(C)O)(C)O)OC2C3)C(=O)C(F)(F)F,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@@]2(O[C@](C1)(C)CC2C)C,0,0.3,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OC[C@H]2CCN3[C@H]2[C@@H](CC3)OC(=O)[C@@](CC(=O)O[C@@H]([C@H](C1)C(C)C)C)(O)C(C)C,0,0.3414355991903345,0.08713582938109406,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COC(=O)C1C(O)C(=O)N2C1C(CC2)OC(=O)c1ccccc1,0,0.26400646304488845,0.021707822669397227,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1C=C(C)CC(C)C(C)(O)C(=O)OCC2C3C(O1)CCN3CC2,0,0.2164706657239685,0.11686266760936483,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC=C1CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2,0,0.20501847806025436,0.17959690655513025,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C=C(C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
COC1CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2,0,0.2849614971954748,0.059866089011421826,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,1,0.04979253112033195,0.43505595372815287,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.2956624439019729,0.18918604094651198,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)C=C(C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
O=C1O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]([C@H]([C@H]1C)C)(C)O,0,0.37037037037037035,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)\C,1,0.16605264064301972,0.2185627439723649,10,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)OC1CCN2C1C(CC2)COC(=O)/C(=C/C)/CO)/C,1,0.16605264064301972,0.2185627439723649,10,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C/1\CC(C)C(C)(O)C(=O)OCC2C3C(OC1=O)CCN3CC2O,0,0.2956624439019729,0.18918604094651198,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/CC(C)C(C)(OC(=O)C)C(=O)OCc2c3C(OC1=O)CC(=O)n3cc2,0,0.20501847806025436,0.17959690655513025,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)\C,0,0.20996235474672145,0.16503764525327858,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C,1,0.15561935367881702,0.21938064632118298,10,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C,1,0.15561935367881702,0.21938064632118298,10,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)/C(=C\C)/CO)\C,1,0.16605264064301972,0.2185627439723649,10,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C\C)/C)O,1,0.121453875584526,0.178546124415474,10,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)/C,1,0.13436751238719005,0.1870610590413814,10,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OCC(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)O,1,0.121453875584526,0.178546124415474,10,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(=C)O)\C,1,0.13436751238719005,0.1870610590413814,10,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C=C/c1ccccc1)/C=C/c1ccccc1,0,0.2756359252561784,0.10531645569620254,11,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,0,0.23238781506425973,0.1390407563643117,8,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.2697481321688669,0.20084010312525077,11,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)/COC(=O)/C(=C/C)/C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
C/C=C(/C(=O)OCc1ccn2c1[C@H](OC(=O)/C(=C/C)/C)C[C@@H]2OC(=O)C)\COC(=O)/C(=C/C)/C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
CO[C@H]([C@@](C(O)(C)C)(C(=O)OCc1ccn2c1[C@H](CC2)OC(=O)/C(=C/C)/C)O)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
C/C=C/1\C[C@@H](C)[C@@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](OC1=O)CCN3CC2,0,0.5161290322580645,0.0,2,
COC(=O)[C@H]1CC(=O)N2[C@@H]1[C@@H](CC2)OC(=O)c1ccccc1,0,0.25133022345846706,0.048669776541532914,17,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COC(=O)[C@H]1[C@@H]2[C@H](CCN2C(=O)[C@@H]1OC(=O)[C@H](c1ccccc1)OC)OC(=O)c1ccccc1,0,0.2222222222222222,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)/C(=C\C)/C)/COC(=O)CC(O)(C)C,1,0.11189976099080175,0.22143357234253153,9,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1/C=C(/C)\C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,0,0.2164706657239685,0.11686266760936483,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
O=C1O[C@@H]2CCN3[C@@H]2C(CC3)COC(=O)[C@]([C@H](C1)C)(C)OCc1ccccc1,0,0.2903225806451613,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.17068965517241377,0.10431034482758621,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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)CC3,0,0.19889351056148236,0.07383376216579036,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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-],1,0.11370864447097162,0.1188494950639121,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.19051333846174523,0.07777934446508404,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
c1ccc(cc1)COC[C@H]1CCN2[C@H]1[C@H](OCc1ccccc1)CC2,1,0.07434944237918216,0.2197682046796414,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O[C@H]1CN2[C@H]([C@H]1C(=O)O)[C@H](CC2)OC1CCCCO1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
CCOC(=O)[C@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC(C)(C)C,0,0.20559716232340877,0.0324980757718293,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C/1\CC(=C)[C@](O)(CO)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,1,0.0,0.3888888888888889,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@H]2[C@H]3[C@]1(CO[Si](C(C)(C)C)(C)C)[C@H](CN3CC2)c1ccccc1,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
O=C(c1ccccc1)OC[C@@]12C(=O)O[C@H]3[C@@H]1N(C[C@@H]2c1ccccc1)CC3,0,0.23242768630512753,0.040299586422145164,20,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.22847451767692595,0.0473875512885913,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COCO[C@H]1CN2[C@H]([C@@H]1OCOC)[C@H]([C@@H]([C@H]2C(=O)OCC)C(=O)OC)C(=O)OC,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
COC(=O)C1(CCN2C1C(CC2)OCc1ccccc1[NH+](O)[O-])[Se]c1ccccc1,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
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+]3CC2,0,0.1861101861101861,0.0703000703000703,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C[Si](CCOCOC[C@H]1CCN2[C@@H]1[C@@H](OCOCC[Si](C)(C)C)CC2)(C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
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,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
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,1,0.04979253112033195,0.43505595372815287,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.2697481321688669,0.20084010312525077,11,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)OCc1ccn2c1C(OC(=O)/C(=C/C)/C)CC2OC(=O)C)\COC(=O)/C(=C/C)/C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
C/C=C\1/CC(C)C(C)(O)C(=O)OCC2C3(C(OC1=O)CCN3CC2)C,0,0.5,0.0,2,
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+]3CC2,0,0.17579124542645133,0.08736664931039075,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CC[NH+]3CC2)C,0,0.2716908989497883,0.1568805296216402,8,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC=C1C[C@@H](C)[C@](C)(O)C(=O)OC[C@H]2[C@]3([C@H](OC1=O)CCN3CC2)C,0,0.5,0.0,2,
O=C1C/C=C\C(=O)OCC2C3C(O1)CCN3CC2,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
CC=C(C(=O)OCc1ccn2c1C(OC(=O)C(=CC)C)CC2OC(=O)C)COC(=O)C(=CC)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
OC/C(=C/C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)/C(=C/C)/C)/C,1,0.15223687574988687,0.24062026710725598,9,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.25,0.0,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OC[C@@H]2CCN3C2[C@H](CC3)OC(=O)[C@](CC(=O)O[C@@H]([C@@H](C1)C(C)C)C)(O)C(C)C,0,0.3414355991903345,0.08713582938109406,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)/C,0,0.22528309084527148,0.1080502424880618,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)O[C@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@@]([C@@H](O[Si](C)(C)C)C)(C(C)C)O[Si](C)(C)C)\C,0,0.22528309084527148,0.1080502424880618,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C=C(C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
CC(=O)O[C@@H]1CCN2[C@@H]1[C@@H](COC(=O)C=C(C)C)CC2,0,0.20689655172413793,0.0,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC[C@@H]1CCN2C1[C@H](CC2)OC(=O)Cc1ccccc1,0,0.3888888888888889,0.0,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(Cc1ccccc1)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](O)C)(O)C,0,0.42857142857142855,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(O)C)C,0,0.3225806451612903,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(OC(=O)C)C)C,0,0.32,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(O)C)C)C,0,0.29411764705882354,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)c1ccccc1O)(O)C)C,0,0.19008368427942438,0.09563060143486131,9,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@@]([C@@H](OC(=O)C)C)(C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)c1ccccc1O)C,0,0.17590836780146357,0.09075829886520309,9,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](O)C)(O)C)C,0,0.42857142857142855,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(O)C)C,0,0.3225806451612903,0.0,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C)C)(OC(=O)C)C)C,0,0.28125,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@@H](OC(=O)C(CC)C)C)(O)C)C,0,0.3448275862068966,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)[C@]([C@@H](O)C)(O)C,0,0.4,0.0,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C,0,0.17100780442813016,0.1623255289052032,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@@H]([C@@](C(=O)OC[C@H]1CCN2C1[C@@H](CC2)OC(=O)Cc1ccccc1)(OC(=O)C)C)C,0,0.32,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(c1ccccc1O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)[C@]([C@H](O)C)(O)C,0,0.294962786717139,0.09213398747640944,8,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)O[C@@H]1CCN2C1[C@@H](CO)CC2)C,0,0.23076923076923078,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C)\C,1,0.16176876908943816,0.18033649406845656,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)O[C@@H]1CCN2C1[C@H](CC2)COC(=O)C(C(O)C)(O)C)\C,0,0.24464432075527873,0.16914878269299713,11,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC[C@H]1C(O)CN2[C@H]1[C@@H](CC2)OC(=O)C(C(=O)C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
CCNC(=O)OCc1ccn2c1C(CC2)OC(=O)NCC,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
CCOC(=O)C1C(OC(=O)C)CN2C1C(CC2)OC(=O)C,0,0.24453212463106472,0.13046787536893528,20,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.22847451767692595,0.0473875512885913,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1O[C@@H]2CC[N+]3([C@@H]2[C@]2(COC(=O)[C@@]([C@@]([C@@H]1C)(C)O)(C)O)O[C@@H]2C3)C(=O)C(F)(F)F,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
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,0,0.22847451767692595,0.0473875512885913,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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,0,0.2956624439019729,0.18918604094651198,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCOCc1ccn2c1[C@H](OCC)CC2,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
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,0,0.22847451767692595,0.0473875512885913,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
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)CC3,0,0.19889351056148236,0.07383376216579036,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1C=C(C)C[C@H](C)[C@](C)(O)C(=O)OC[C@@H]2[C@@H]3[C@H](O1)CCN3CC2,0,0.2164706657239685,0.11686266760936483,7,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O[C@H]1CN2[C@@H]3[C@@H]1COC(=O)[C@](C)(O)[C@]([C@H](C(=O)O[C@@H]3CC2)C(C)C)(C)O,0,0.35294117647058826,0.0,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@@]1(C)C(=O)OCc2ccn3c2[C@H](OC(=O)C(=C)[C@H]([C@H]1C)C)CC3=O,0,0.1424698795180723,0.13253012048192772,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OC[C@H]2[C@@H]3[C@H](OC1=O)CC[N+]3([O-])CC2,0,0.27973583066676294,0.14883559790466563,8,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C\1/C[C@@H](C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CC(=O)n3cc2,0,0.2258705811002067,0.13524053001090441,8,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C/1\CC(=C)[C@@](C)(O)C(=O)OCc2c3[C@H](OC1=O)CCn3cc2,1,0.0,0.37142857142857144,4,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C1OC2CCN3[C@@H]2C(CC3)COC(=O)[C@@]2([C@H](C1(O)C[C@@H]2C)C)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
CC([C@@H]1C(=O)O[C@@H]2CCn3c2c(COC(=O)[C@]([C@@]1(C)O)(C)O)cc3)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
CCC(C(=O)O[C@@H]1CCN2[C@@H]1[C@H](CC2)COC(=O)[C@]([C@H](O)C)(O)C)C,0,0.42857142857142855,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
OC[C@H]1CCN2[C@H]1[C@@H](CC2)OC(=O)C(C(OC(=O)/C(=C/C)/C)C)(O)C,0,0.17100780442813016,0.1623255289052032,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCOC(=O)[C@@H]1[C@@H](O)C(=O)N2[C@H]1[C@H](CC2)OC1CCCCO1,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
CCOC(=O)[C@@H]1[C@@H](O)CN2[C@H]1[C@H](CC2)OC1CCCCO1,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
CC[C@@]1(C)C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3)O,0,0.1280695686545778,0.11517367458866544,2,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC[C@@]1(C)C(=O)O[C@@H]2CCN3C2[C@H](COC(=O)[C@H]([C@]1(C)O)C)[C@H](C3=O)O,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
OCC1CC[N+]2([C@H]1[C@@H](CC2)OC(=O)[C@@]([C@@H](O)C)(C(C)C)O)[O-],0,0.32142857142857145,0.0,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)OC[C@H]1[C@H](OC(=O)C)CN2[C@@H]1[C@H](OC(=O)C)[C@H](C2)OC(=O)C,0,0.16615744978424138,0.1005092168824253,13,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@@H]1CN2[C@@H]([C@H]1COC(=O)C(C)(C)C)[C@@H]([C@H](C2)OC(C)(C)C)OC(C)(C)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
OC[C@H]1[C@H](CN2[C@H]1CCC2)OC(=O)/C(=C\C)/C,1,0.08423688778849711,0.2234554199038106,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC[C@H]([C@H](C(=O)OC[C@H]1CCN2[C@H]1CCC2)O)C,0,0.45792605184870383,0.042073948151296225,10,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)O[C@@H]([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O)C,0,0.6349160536992448,0.07936966058646965,6,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC([C@](C(=O)OC[C@H]1CC[N+]2([C@H]1CCC2)[O-])(C(O)C)O)C,0,0.4583333333333333,0.0,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC([C@](C(=O)OC[C@H]1CCN2[C@H]1CCC2)(C(O)C)O)C,0,0.8938775510204082,0.10612244897959185,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(C(=O)OCC1CCN2C1CCC2)(C(O)C)O)C,0,0.7324151996138876,0.06758480038611257,9,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC([C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)([C@@H](O)C)O)C,0,0.8938775510204082,0.10612244897959185,4,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(C(=O)OCC1CCN2C1CCC2)O)(O)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
CC=C(C(=O)OCC1C(O)CN2C1CCC2)C,0,0.21922215622964272,0.0400371030296165,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(C(=O)OCC1CCN2C1CCC2)(CC(C)C)O)O,0,0.5652173913043478,0.0,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C[C@@H]([C@](C(O)(C)C)(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)O)O,0,0.5248226950354609,0.14184397163120566,3,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)OC[C@@H]1CCN2[C@H]1CCC2,0,0.3115085497569233,0.16217566076939247,14,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)C,0,0.3715712228357753,0.03751968625513387,12,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC[C@]([C@H](C(=O)OC[C@@H]1CC[N+]2([C@@H]1CCC2)[O-])O)(O)C,,,,,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Could not find similar substances with experimental data in the training dataset.
CCCC(=O)OCC1CCN2C1CCC2,0,0.398147868908281,0.030423559663147526,37,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)OC[C@@H]1CCN2[C@H]1CCC2)/C,0,0.23704601690285682,0.054620649763809904,20,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)OC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O[Si](C)(C)C)C)/C,0,0.31464778340411287,0.13362807866485268,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)OC([C@@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(C(C)C)O[Si](C)(C)C)C)\C,0,0.31464778340411287,0.13362807866485268,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
O=C(C(O)C)OC[C@@H]1CCN2[C@H]1CCC2,0,0.3020114004469779,0.1265600281244507,5,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)OC[C@@H]1CCN2[C@H]1CCC2)\C,0,0.23704601690285682,0.054620649763809904,20,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C=C[C@](C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C,,,,1,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
CCC(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C,,,,1,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.,Cannot create prediction: Only one similar compound in the training set.
CCC(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C,0,0.3529411764705882,0.14705882352941177,2,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CCC(C(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C)C,0,0.3578347578347578,0.10370370370370371,3,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(/C(=O)OC(C(C(=O)OC[C@@H]1CCN2[C@H]1CCC2)(O)C)C)\C,0,0.31315514013986895,0.13128930430457542,10,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
COC(=O)[C@](CC(=O)OC[C@@H]1CCN2[C@H]1CCC2)(CC(C)C)O,0,0.4280902140950444,0.0719097859049556,7,Cannot create prediction: Only one similar compound in the training set.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
CC(=O)OC[C@H]1CC(=O)N2[C@H]1CCC2,0,0.12611924371622865,0.1238807562837713,8,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.
C/C=C(\C(=O)OC[C@H]1[C@@H](O)CN2C1CCC2)/C,0,0.21922215622964272,0.0400371030296165,6,Could not find similar substances with experimental data in the training dataset.,Lowering similarity threshold to 0.2.,Similarity threshold 0.2 < 0.5, prediction may be out of applicability domain.