SMILES_rdkit_final,logP,Fup,Clint.invitro.[ml/min/10^6cell],Clint.invitro.[ml/min/kg],Clint.invivo.,MW_rdkit,HBD_rdkit,HBA_rdkit,NRB_rdkit,RF_rdkit,PSA_rdkit,logP_rdkit
[11CH3]N=C(O)[C@@H](Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12,3.5,0.11,,,,419.18,1,4,5,110.8668,45.06,4.3353
[18F-],0.15,1,,,,18,0,0,0,0,0,-2.996
[2H]/C(c1nc[nH]c1C(C)(C)C)=c1/nc(O)/c(=C/c2ccccc2)nc1O,0.74,0.021,,,,337.16,3,5,2,95.4753,94.92,1.566
[2H]C([2H])([2H])C(c1cc(-c2cccnc2O)cc(/C=C/c2ccc(NS(C)(=O)=O)cc2)c1OC)(C([2H])([2H])[2H])C([2H])([2H])[2H],4.89,,2,5.0886,,461.23,2,5,6,130.4263,88.52,5.3022
[2H]C([2H])([2H])N(C(=O)c1c(C)cccc1F)c1ccc(-c2cc(N=C(C)O)nn2C(C)C)cc1N1CC2CC2C1,5.27,0.011,,,,492.27,1,5,7,141.1263,73.96,5.91912
[2H]C([2H])([2H])N(C(=O)c1c(Cl)cccc1Cl)c1ccc(-c2cc(N=C(C)O)nn2C(C)C)cc1N1CC2CC2C1,6.13,0.004,,,,528.19,1,5,7,146.4513,73.96,6.7784
[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(=N)O)ccc2Cl)cc1OCC(F)(F)F,6.12,0.003,,,,517.07,2,3,7,122.039,73.62,6.90057
[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(=N)O)nn2C(C)C)cc1OCC(F)(F)F,5.24,0.059,,,,515.14,2,5,8,123.199,91.44,6.02457
[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(N=C(C)O)nn2C(C)C)cc1-c1ccccc1,6.83,0.004,,,,507.19,1,4,7,143.0253,70.72,7.475
[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(N=C(C)O)nn2C(C)C)cc1N1CC2CC2C1,5.61,0.014,,,,512.22,1,5,7,141.3993,73.96,6.2641
[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(N=C(C)O)nn2C(C)C)cc1N1CCCC1,5.76,0.017,,,,500.22,1,5,7,139.0363,73.96,6.4082
[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(N=C(C)O)nn2C(C)C)cc1N1CCCCC1,6.15,0.004,,,,514.23,1,5,7,143.6533,73.96,6.7983
[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(N=C(C)O)nn2C(C)C)cc1OCC(C)C,6.19,0.003,,,,503.22,1,5,9,137.9223,79.95,6.8428
[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(N=C(C)O)nn2C2CCC2)cc1N1CC2CC2C1,5.76,0.003,,,,524.22,1,5,7,143.9023,73.96,6.4082
[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(N=C(C)O)nn2C2CCCC2)cc1N1CC2CC2C1,6.15,0.002,,,,538.23,1,5,7,148.5193,73.96,6.7983
[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(N=C(C)O)nn2CC2CC2)cc1N1CC2CC2C1,5.44,0.005,,,,524.22,1,5,8,143.7383,73.96,6.0932
[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cnn(C)c2C(C)C)cc1OCC(F)(F)F,6.22,0.009,,,,486.15,0,4,7,118.4265,47.36,6.2207
[2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(N=C(C)O)nn2C(C)C)cc1N1CC2CC2C1,5.01,0.056,,,,513.21,1,6,7,139.1943,86.85,5.6591
[2H]C([2H])([2H])OC1=C(C=C2[C@H]3CC(=O)[C@@H](CN3CCC2=C1)CC(C)C)OC([2H])([2H])[2H],3.4,0.165,,,,323.24,0,4,6,90.133,38.77,3.2381
[2H]C([2H])([2H])Oc1ccc(-c2c(-c3ccnc(N=C(C)O)c3)[nH]c3cccnc23)nc1,3.65,0.24,,,,362.16,2,5,5,104.5055,96.28,4.3034
[2H]C([2H])(O)C1(C([2H])([2H])O[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(C#N)cn2)CC1,4.62,0.086,,,,539.19,2,6,8,137.4071,106.68,4.61938
[2H]C([2H])(O)C1(C([2H])([2H])O[C@]2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1,5.4,0.008,,,,548.16,2,5,8,137.7021,82.89,5.4011
[2H]C([2H])(O)C1(C([2H])([2H])O[C@]2(c3ccc(Cl)cc3)c3ccc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cc2)CC1,5.87,0.003,,,,529.17,2,4,8,139.9491,70,5.867
[2H]C([2H])(Oc1cc(F)cc(F)c1C([2H])([2H])C([2H])([2H])[2H])C(=O)N(Cc1n[nH]c(=N)o1)Cc1ccc(S(N)(=O)=O)cc1F,1.89,0.06,,,,506.16,3,7,10,109.9666,155.37,1.71707
[2H]C1(C([N+]2=CC=CC=C2C3=CC=CC=[N+]31)([2H])[2H])[2H].[Br-].[Br-],-2.29737,,,,,345.96,0,0,0,52.268,7.76,-5.0498
[3H]C([3H])([3H])O/N=C1/C=C(C#Cc2cccc(C)n2)CCC1,2.85,0.044,,,,246.15,0,3,2,72.23,34.48,2.85422
[Al](Cl)(Cl)Cl,1.65,0.02,,,2.585012326,131.89,0,0,0,23.313,0,1.6877
[B-](F)(F)(F)F.[K+],6.03,,,,,125.97,0,0,0,10.186,0,-1.696
[B-](F)(F)(F)F.[Na+],6.03,,,,,109.99,0,0,0,10.186,0,-1.696
[Be+2].O.O.O.O.[O-]S(=O)(=O)[O-],-2.02,,,,,177.01,0,4,0,30.6838,206.26,-5.0176
[C@@H]([C@@H]([C@H](C(=O)O)O)O)([C@@H](C(=O)O)O)O,-2.49,,,,,210.04,6,6,5,39.2988,155.52,-3.4008
[C@@H]([C@H](C(=O)[O-])[O-])(C(=O)[O-])[O-].[C@@H]([C@H](C(=O)[O-])[O-])(C(=O)[O-])[O-].O.O.O.[K+].[K+].[Sb+3].[Sb+3],-0.86,,,,,665.74,0,12,6,57.5294,347.26,-21.3397
[C@@H]([C@H](C(=O)O)S)(C(=O)O)S,-0.09,,,,,181.97,4,4,3,40.8196,74.6,-0.2476
[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)N)O)O,-2.45,,,,,193.06,5,6,1,38.0946,133.24,-3.7284
[C@@H]1([C@H]2[C@@H](C(O[C@@H]1C(=O)O2)O)O)O,-2.32,,,,,176.03,3,6,0,32.7734,96.22,-2.6492
[C@H]1([C@@H]2[C@@H]([C@H](C(=O)O2)O)O[C@H]1O)O,-2.33,,,,,176.03,3,6,0,32.7734,96.22,-2.6492
[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[N-]=O.O.O.[Na+].[Na+].[Fe+4],5.12,,,,,297.95,0,6,0,38.7936,221.32,-6.83985
[C-]#N.[C-]#N.[K+].[Au+],4.43,,,,,287.94,0,2,0,9.936,47.58,-2.80576
[Ca+2].[Br-].[Br-],3.21,,,,,197.8,0,0,0,5.754,0,-6.3728
[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Fe+2],6.52,,,,,186.01,0,0,0,44.07,0,2.8085
[CH-]1C=CC=C1.[CH-]1C=CC=C1.[Ni+2],6.52,,,,,188.01,0,0,0,44.07,0,2.8085
[CH-]1C=CC=C1.[CH-]1C=CC=C1.Cl[V]Cl,4.72,,,,,249.96,0,0,0,55.776,0,4.1875
[CH3-].CC1=CC2=C(C=C1C)N(C=N2)C3C(C(C(O3)CO)OP(=O)([O-])OC(C)CNC(=O)CCC\4(C(C5C6(C(C(C(=N6)/C(=C\7/C(C(C(=N7)/C=C\8/C(C(C(=N8)/C(=C4\[N-]5)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N)/C)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)C)O.[Co+3],2.22,,,,,1343.59,9,19,26,338.0152,464.92,3.76313
[Cl-].[Cl-].[Ba+2],-0.19,,,,,207.84,0,0,0,5.754,0,-6.3728
[Cl-].[Cl-].[Ca+2],-8.28,,,,,109.9,0,0,0,5.754,0,-6.3728
[Cl-].[Cl-].[Cd+2],-8.17,,,,,183.84,0,0,0,0,0,-5.9945
[H+].[B-](F)(F)(F)F,6.03,,,,,88.01,0,0,0,11.298,0,1.4125
[H+].[H+].CCOC1=CC=C(C=C1)C[C@@H](CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Gd+3],-4.3,0.9,,,0.787107236,682.11,0,14,20,116.815,219.6,-7.1231
[I-].[I-].[Hg+2],-7.95,,,,,455.78,0,0,0,0,0,-5.9945
[K+].[I-],-3.81,,,,,165.87,0,0,0,0,0,-5.992
[Li+].[Li+].[Li+].CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)[O-])C(C(=O)NCCC(=O)NCCS)O.O.O,-1.28,,,,,821.16,7,21,18,164.0573,418.05,-14.1987
[Li+].[Li+].[O-]S(=O)(=O)[O-],-2.02,,,,,109.98,0,4,0,10.4746,80.26,-7.33
[Li+].C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,1.7573,,,,,286.93,0,4,2,33.3086,82.38,-1.9367
[Li+].C(F)(F)(F)S(=O)(=O)[O-],0.433456,,,,,155.97,0,3,0,15.7522,57.2,-2.9446
[Mg+2].[Cl-].[Cl-],-0.57,0.7,,,,93.92,0,0,0,5.754,0,-6.3728
[N-]=[N+]=N[C@H]1[C@@H](CF)O[C@@H](n2cnc3c(N)nc(OC4CCCC4)nc32)[C@@H]1O,1.64,0.19,,,,378.16,2,9,5,91.4452,157.07,1.6366
[N+](=O)([O-])[O-].[K+],2.78,,,,,100.95,0,3,0,10.3614,66.2,-3.2351
[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ba+2],2.78,,,,,261.88,0,6,0,26.4768,132.4,-0.859
[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Ca+2],2.78,,,,,163.94,0,6,0,26.4768,132.4,-0.859
[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[Cr+3],-2.6,0.05,,,,237.9,0,9,0,31.0842,198.6,-0.7198
[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Mg+2],2.78,,,,,256.02,0,6,0,48.1596,321.4,-5.8072
[N+](=O)([O-])[O-].[Na+],2.78,,,,,84.98,0,3,0,10.3614,66.2,-3.2351
[N+](=O)([O-])[O-].[Tl+],2.78,,,,,266.96,0,3,0,16.1154,66.2,-0.6199
[N+](=O)(O)[O-].[N+](=O)(O)[O-].[Cd],0.06,,,,,239.89,2,4,0,17.5618,126.74,-0.6979
[Na+].[Br-],-3.84,,,,,101.91,0,0,0,0,0,-5.992
[Na+].[I-],1.28,,,,,149.89,0,0,0,0,0,-5.992
[NH2-].[NH2-].Cl[Pt+2]Cl,1.48,,,,,296.94,0,0,0,22.2748,67,2.8107
[NH4+].[N+](=O)([O-])[O-],2.78,,,,,80.02,1,3,0,16.3462,102.7,0.1371
[NH4+].[NH4+].[O-]S(=O)(=O)OOS(=O)(=O)[O-],-2.36,,,,,227.97,2,8,3,33.534,205.86,-1.3926
[NH4+].[NH4+].[O-]S(=O)(=S)[O-],-0.91,,,,,148,2,4,0,29.0318,136.19,-0.2541
[NH4+].[O-]Cl(=O)(=O)=O,-0.49,,,,,116.98,1,4,0,5.9848,128.74,-4.3798
[NH4+].NS(=O)(=O)[O-],-1.59,,,,,114.01,2,3,0,19.8694,119.72,-1.2185
[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].[K+].[K+],-0.84,,,,,293.77,0,7,2,3.831,123.63,-8.9186
[O-][Se](=O)[O-].[Na+].[Na+],-0.52,,,,,173.88,0,3,0,6.4405,63.19,-8.8696
[O-][Si](=O)O[Si]([O-])([O-])O[Si](=O)[O-].[Mg+2].[Mg+2],-2.7,0.67,,,,259.86,0,8,4,32.313,144.84,-7.0344
[O-]Br(=O)=O.[Na+],2.6,,,,,149.89,0,3,0,0,69.18,-6.563
[O-]Cl(=O)(=O)=O.[K+],-0.49,,,,,137.91,0,4,0,0,92.24,-7.752
[O-]Cl(=O)=O.[K+],2.38,,,,,121.92,0,3,0,0,69.18,-6.563
[O-]Cl(=O)=O.[Na+],2.38,,,,,105.94,0,3,0,0,69.18,-6.563
[O-]Cl.[Na+],0.03,,,,,73.95,0,1,0,5.853,23.06,-3.4955
[O-]Cl=O.[Na+],-0.259,,75.4,191.84022,,89.95,0,2,0,0,46.12,-5.374
[O-]P(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+],-2.85,,,,,265.87,0,7,2,16.298,135.61,-15.3236
[O-]S(=O)(=O)[O-].[Cr+2],-0.84,0.05,,,,147.89,0,4,0,10.4746,80.26,-1.3405
[O-]S(=O)(=O)[O-].[Fe+2],-2.02,,,,,151.89,0,4,0,10.4746,80.26,-1.3405
[O-]S(=O)(=O)[O-].[Na+].[Na+],-2.02,,,,,141.93,0,4,0,10.4746,80.26,-7.33
[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Al+3].[K+],-0.84,0.2,,,,257.85,0,8,0,26.7032,160.52,-6.0528
[O-]S(=O)(=O)OOS(=O)(=O)[O-].[K+].[K+],-2.36,,,,,269.83,0,8,3,21.5644,132.86,-8.137
[O-]S(=O)(=O)OOS(=O)(=O)[O-].[Na+].[Na+],-2.36,,,,,237.88,0,8,3,21.5644,132.86,-8.137
[O-]S(=O)(=O)SSS(=O)(=O)[O-].[K+].[K+],-0.49,,,,,301.79,0,8,3,34.5764,114.4,-6.7038
[O-2].[O-2].[O-2].[As+3].[As+3],-0.46,,,,,197.83,0,0,0,13.5675,85.5,-1.118
[OH-].[OH-].[Mg+2],-0.57,1,,,,57.99,0,2,0,9.6256,60,-0.7344
B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O,1.93,0.17,7.658,19.4842494,,384.2,4,6,9,105.0095,124.44,0.3606
B(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,4.69,,,,,242.13,0,0,3,83.982,0,2.2028
B(F)(F)F.O.O,1.79,,,,,104.03,0,0,0,16.3056,63,-0.7696
B(O)(O)O,-1.61,,,,,62.02,3,3,0,12.4104,60.69,-2.0518
B(O)(O)O[Hg]C1=CC=CC=C1,2.42,,,,,340.02,2,3,3,37.3526,49.69,-0.7045
B(OC(C)C)(OC(C)C)OC(C)C,2.74,,,,,188.16,0,3,6,54.417,27.69,2.2463
B(OCC)(OCC)OCC,2.07,,,,,146.11,0,3,6,40.632,27.69,1.0808
B1([C@H](CC[C@H](O1)CC(=O)O)NC(=O)CC2=CC=CS2)O,1.86,0.67,,,0.252592699,297.08,3,5,5,74.2863,95.86,0.4488
C#CC(=NOCC1OCCO1)C2=CC=CC=C2,2.7583,,,,,231.09,0,4,4,63.456,40.05,1.4134
C#CC[C@@H](C(O)=N[C@H](/C=C/C(=O)OCC)C[C@@H]1CCN=C1O)n1cccc(NC(=O)c2cc(C)on2)c1=O,1.09,0.66,,,,523.21,3,9,11,139.6618,168.61,2.77232
C#CC1(CCCCC1)O,1.73,,,,,124.09,1,1,0,36.8678,20.23,1.3148
C#CC1=C(C(=O)C(=C(C1=O)Cl)Cl)C#C,1.46,,,,,223.94,0,2,0,53.438,34.14,1.3904
C#CC1=CC(=CC=C1)NC2=NC=NC3=CC4=C(C=C32)OCCOCCOCCO4,,,3.55,9.032265,,391.15,1,7,2,109.8257,74.73,3.1591
C#CC1=CC=C(C=C1)C2=CC=CC=C2F,4.08,,,,,196.07,0,0,1,59.771,0,3.474
C#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1,4.24,0.004,,,,392.12,1,4,4,117.6043,72.19,4.2356
C#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(S(N)(=O)=O)c2)cc1,3.18,0.018,,,,427.1,1,5,4,122.0182,95.05,3.1848
C#CCN(C)[C@H](C[18F])Cc1ccccc1,2.13,0.168,,,,204.13,0,1,5,61.372,3.24,2.1322
C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F,2.55,0.02807,8.336,21.2092848,,354.1,0,4,2,91.068,66.92,1.9281
C#CCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,2.81,0.03,,,,456.04,3,6,6,112.9798,111.04,3.38652
C#CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(=N)O)ccc2c1,3.15,0.01,,,,362.17,3,5,4,108.3629,97.15,3.93587
C(#N)/C(=C(\C#N)/N)/N,-0.54,,,,,108.04,2,4,0,26.6268,99.62,-0.83744
C(#N)[N-]C#N.[Na+],-0.79,,,,,89,0,2,0,14.585,61.68,-2.67374
C(#N)Br,1.59,,,,,104.92,0,1,0,14.54,23.79,0.86238
C(#N)C(=C(C#N)C#N)C#N,-0.21,,,,,128.01,0,4,0,29.478,95.16,0.37732
C(#N)C(Br)Br,2.02,,,,,196.85,0,1,0,27.255,23.79,1.62588
C(#N)C(C(=O)N)(Br)Br,0.82,,,,,239.85,1,2,1,35.3924,66.88,0.48138
C(#N)C(Cl)(Cl)Cl,2.09,,,,,142.91,0,1,0,25.903,23.79,1.88018
C(#N)C(Cl)Cl,1.3,,,,,108.95,0,1,0,21.107,23.79,1.31368
C(#N)C1=C(C(=C(C(=C1Cl)Cl)Cl)C#N)Cl,2.98,0.378,0,,,263.88,0,2,0,55.912,47.58,4.04356
C(#N)C1=C(C(=C(C(=N1)Cl)Cl)Cl)Cl,3.36,,,,,239.88,0,2,0,48.992,36.68,3.56688
C(#N)N,-0.82,,,,,42.02,1,2,0,9.8004,49.81,-0.57382
C(#N)N=C(N)N,-1.15,,,,,84.04,2,2,0,21.4228,88.19,-1.25912
C(/C(=C(/CO)\Br)/Br)O,1.01,,,,,243.87,2,2,2,39.0516,40.46,0.9724
C(/C(=C\C(=O)O)/C(=O)O)C(=O)O,-0.22,,,,,174.02,3,3,4,35.6074,111.9,-0.4433
C(/C=C/C(=O)O)N,-1.77,,,,,101.05,2,2,2,25.8302,63.32,-0.4141
C(/C=C/CBr)Br,2.68,,,,,211.88,0,0,2,36.728,0,2.3324
C([C@@H](C(=O)O)N)O/C(=C/[N+]#N)/[O-],-2,,,,,173.04,2,5,4,34.7302,123.76,-1.57282
C([C@@H](C(=O)O)N)OP(=O)(O)O,-2.35,,,,,185.01,4,4,4,33.6073,130.08,-1.4924
C([C@@H](C(=O)O)N)SSC[C@@H](C(=O)O)N,-5.08,,,,,240.02,4,6,7,56.1384,126.64,-0.8084
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@]([C@H]2O)(CO)O)CO)O)O)O)O,-3.37,,,,,342.12,8,11,5,68.6414,189.53,-5.3956
C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C(=O)O)O)O)O)O)O)O,-3.07,,,,,358.11,9,11,8,71.3822,217.6,-5.6689
C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CCl)O)O)CCl)O)O)Cl)O,-0.67,,,,,396.01,5,8,5,79.544,128.84,-1.6561
C([C@@H]1[C@@H]([C@@H]([C@H](C(O1)O)N)O)O)O.Cl,-2.3,,,,,215.06,5,6,1,45.2026,116.17,-2.8332
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CO)CO)CO)CO)CO)CO)CO)O)O)O,-10.99,,,,,1296.42,24,40,8,261.0672,633.2,-17.4064
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@H](O2)[C@@H]([C@H]8O)O)CO)CO)CO)CO)CO)CO)O)O)O,-1.76,,,,,1134.37,21,35,7,228.4338,554.05,-15.2306
C([C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@H](O2)[C@@H]([C@H]7O)O)CO)CO)CO)CO)CO)O)O)O,-1.45,,,,,972.32,18,30,6,195.8004,474.9,-13.0548
C([C@@H]1[C@H]([C@@H]([C@](O1)(COP(=O)([O-])[O-])O)O)O)OP(=O)(O)[O-].[Na+].[Na+].[Na+],-1.44,,,,,405.94,4,11,6,51.1722,211.93,-13.8698
C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)O)O)O)O,-2.94,,,,,342.12,8,11,8,69.8104,197.37,-5.5546
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@]2([C@H]([C@H]([C@@H](O2)O)O)O)CO)O)O)O)O,-3.31,,,,,328.1,8,11,4,63.7744,189.53,-5.4381
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O.O.O,-3.32,,,,,378.14,8,11,4,75.847,252.53,-7.0466
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@H]([C@@H](CO)O)[C@@H]([C@H](C=O)O)O)CO)O)O)O)O,-1.61,,,,,504.17,11,16,11,102.4438,276.52,-7.7304
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)CO)O)O)CO)O)O)O)O,-3.7,,,,,342.12,8,11,5,68.6414,189.53,-5.3956
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])COS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al])OS(=O)(=O)O[Al].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al],-8.46,,,,,1981.75,0,35,29,347.315,1456.49,-39.8788
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COS(=O)[O-])OS(=O)[O-])OS(=O)[O-])COS(=O)[O-])OS(=O)[O-])OS(=O)[O-])OS(=O)[O-])OS(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+],-0.24,,,,,1029.67,0,27,21,130.9294,422.57,-30.8164
C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H](C(CO)O)O)O)O)O)O)O)O,-3.07,,,,,344.13,9,11,8,70.8322,200.53,-5.7612
C([C@@H]1[C@H]([C@@H]([C@H](C(=O)O1)O)O)O)O,-2.43,,,,,178.05,4,6,1,34.9862,107.22,-3.0132
C([C@@H]1[C@H]([C@@H]([C@H](C(O1)[S-])O)O)O)O.[Au+],-2.2,0.03,,,,392,4,6,1,41.1322,90.15,-2.6693
C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O.Cl,-2.37477,,,,,215.06,5,6,1,45.2026,116.17,-2.8332
C([C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O)Br,-0.24,,,,,305.91,4,4,5,51.6152,80.92,-0.7802
C([C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O)O.[Na+],-2.45,,,,,248.05,6,8,6,42.1268,161.51,-8.4629
C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.[Cr+3],-3.4,0.05,,,,637.09,15,21,15,108.36,423.84,-14.4859
C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O)O.O.O.[Mg+2],-3.175,0.725,,,,450.11,10,14,10,85.2216,345.56,-11.6858
C([C@H]([C@H](CO)O)O)O,-2.29,,,,,122.06,4,4,3,26.1852,80.92,-2.3072
C([C@H](C(=O)O)N)C(=O)N.O,-3.82,,,,,150.06,3,3,3,33.0364,137.91,-2.551
C([C@H](C(=O)O)N)C(=O)O,-3.89,,,,,133.04,3,3,3,27.864,100.62,-1.127
C([C@H](C(=O)O)N)O,-3.07,,,,,105.04,3,3,2,22.697,83.55,-1.6094
C([N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],0.11,,,,,195.97,0,8,4,30.7086,172.56,-1.2955
C([N+](=O)[O-])(Br)Br,1.39,,,,,216.84,0,2,1,28.6364,43.14,1.3365
C([N+](=O)[O-])(Cl)(Cl)Cl,2.09,,,,,162.9,0,2,0,27.2844,43.14,1.5908
C(=C(Cl)Cl)(C(=C(Cl)Cl)Cl)Cl,4.78,,,,,257.81,0,0,1,49.17,0,4.7574
C(=C(Cl)Cl)(Cl)Cl,3.4,0.2463,0.0548,0.13942764,,163.88,0,0,0,30.438,0,3.0682
C(=C(Cl)Cl)Cl,2.51,0.295,10.98,27.936414,,129.91,0,0,0,25.642,0,2.5017
C(=C(I)I)(I)I,2.62,,,,,531.62,0,0,0,63.106,0,3.853
C(=C/C#N)\C#N,-0.249891,,,,,78.02,0,2,0,20.366,47.58,0.58976
C(=C/C(=O)Cl)\C(=O)Cl,0.13,,,,,151.94,0,2,2,30.86,34.14,1.0734
C(=C/N=O)\NO,-1.07,,,,,88.03,2,4,2,19.8572,61.69,0.2028
C(=N)(N)[Se],-0.1,,,,,122.95,2,1,0,17.6681,49.87,-0.95163
C(=N)(N)N.C(=N)(N)N.C(=O)(O)O,-1.1,,,,,180.1,8,3,0,42.8566,209.31,-2.10046
C(=N)(N)S(=O)O,-0.51,,,,,108,3,2,0,22.6853,87.17,-0.89843
C(=N[N+](=O)[O-])(N)N,-0.89,,,,,104.03,2,2,1,22.8042,107.54,-1.5485
C(=O)([O-])[O-].[Mg+2],0.25,0.7,,,,83.97,0,3,0,11.15,63.19,-2.8278
C(=O)([O-])[O-].C(=O)([O-])[O-].C(=O)([O-])[O-].[La+3].[La+3],0.25,0.01,,,,457.77,0,9,0,16.188,189.57,-7.341
C(=O)(C(Br)(Br)Br)O,2.83,,,,,293.75,1,1,0,37.1478,37.3,1.9095
C(=O)(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,4,8.05E-09,0,,,563.96,1,1,9,58.2138,37.3,6.351
C(=O)(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,4.15,0.00284,0,,,513.97,1,1,8,53.2668,37.3,5.7157
C(=O)(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,3.54,0.000992,0,,,463.97,1,1,7,48.3198,37.3,5.0804
C(=O)(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O,2.06,0.00164,0,,,363.98,1,1,5,38.4258,37.3,3.8098
C(=O)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O,2.85,0.01676,0,,,313.98,1,1,4,33.4788,37.3,3.1745
C(=O)(C(Cl)(Cl)Br)O,1.47,,,,,205.85,1,1,1,30.9998,37.3,1.5973
C(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,4.02,,,,,261.81,0,1,0,45.587,17.07,3.2959
C(=O)(C(Cl)(Cl)Cl)Cl,2.21,,,,,179.87,0,1,0,31.15,17.07,2.122
C(=O)(C(Cl)(Cl)Cl)N,1.04,,,,,160.92,1,1,0,29.4844,43.09,0.8419
C(=O)(N)[O-].[NH4+],-1.02,,,,,78.04,2,2,0,15.5682,102.65,-1.3354
C(=O)(N)N=NC(=O)N,-1.7,,,,,116.03,2,2,0,24.0228,110.9,-0.404
C(=O)(N)NC(=O)N,-1.04,,,,,103.04,3,2,0,22.3025,98.21,-1.2666
C(=O)(N)NN.Cl,-1.61,,,,,111.02,3,2,0,24.1545,81.14,-1.0498
C(=O)(N)NNC(=O)N,-0.88,,,,,118.05,4,2,0,25.4382,110.24,-1.762
C(=O)(N)NO,-1.8,1.05E-05,,,,76.03,3,2,0,14.5056,75.35,-0.9561
C(=O)(O[Bi]=O)O[Bi]=O,-11.09,,,,,509.94,0,5,2,20.447,69.67,-0.931
C(=O)/C(=C(\C(=O)O)/Cl)/Cl,0.13,,,,,167.94,1,2,2,32.4318,54.37,0.9591
C(=O)C(Br)(Br)Br,3.02,,,,,277.76,0,1,0,35.576,17.07,2.0238
C(=O)C=O,-0.08,,,,,58.01,0,2,1,12.128,34.14,-0.6158
C(=O)N,-1.51,,,,,45.02,1,1,0,10.2514,43.09,-0.8985
C(=O)NNC=O,-1.58,,,,,88.03,2,2,3,18.3994,58.2,-1.6066
C(=O)O[Al](OC=O)OC=O,2.12,,,,,161.97,0,6,6,27.201,78.9,-1.5097
C(=S)(C(=S)N)N,0.04,,,,,119.98,2,2,0,33.5708,52.04,-0.4414
C(=S)(N)N,-1.05,,,,,76.01,2,1,0,20.9728,52.04,-0.8113
C(=S)(N)NC(=S)N,-0.3,,,,,134.99,3,2,0,36.7065,64.07,-0.9368
C(=S)(N)NN,-2.51,,,,,91.02,3,2,0,24.1085,64.07,-1.3067
C(=S)(N)NNC(=S)N,-0.16,,,,,150,4,2,0,39.8422,76.1,-1.4322
C(=S)(NN)NN,-1.05,,,,,106.03,4,3,0,27.2442,76.1,-1.8021
C(=S)=S,1.94,,,,,75.94,0,2,0,20.189,0,1.0181
C(Br)(Br)Br,2.54,,,,,249.76,0,0,0,30.569,0,2.4547
C(Br)Br,1.79,,,,,171.85,0,0,0,22.721,0,1.7337
C(C#CCO)O,-0.53,,,,,86.04,2,2,0,21.9476,40.46,-1.0256
C(C#N)Br,0.97,,,,,118.94,0,1,0,19.407,23.79,0.90488
C(C#N)C#N,-0.6,,,,,66.02,0,2,0,15.843,47.58,0.42366
C(C#N)C(=O)NN,-0.42,,,,,99.04,2,3,1,22.5601,78.91,-1.11002
C(C#N)C(=O)O,-0.76,,,,,85.02,1,2,1,17.8658,61.09,-0.01532
C(C#N)Cl,0.45,,,,,74.99,0,1,0,16.333,23.79,0.74878
C(C#N)NCC#N,-0.73,,,,,95.05,1,3,2,24.0957,59.61,-0.37684
C(C(=C(Cl)Cl)Cl)Cl,2.28576,,,,,177.89,0,0,1,35.305,0,3.1107
C(C(=O)[C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.C(C(=O)[C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Ca+2],-2.5,,,,,426.03,8,14,10,75.9944,276.24,-9.62
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Cr+3],-1.3,0.05,,,,240.94,1,7,5,29.2048,140.62,-5.2551
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Fe+3],-2.11272,,,,,244.94,1,7,5,29.2048,140.62,-5.2551
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[K+].[K+].[K+].[K+].[K+].[Bi+3],-1.3,0.1,,,,781.8,2,14,10,64.1636,281.24,-25.866
C(C(=O)[O-])O.[Na+],-1.87726,,,,,98,1,3,1,12.0928,60.36,-5.2674
C(C(=O)[O-])SC#N.[Na+],-0.03,,,,,138.97,0,4,2,23.078,63.92,-4.04542
C(C(=O)C(=O)O)C(=O)O,-0.97,,,,,132.01,2,3,3,24.8956,91.67,-0.8852
C(C(=O)C(Cl)Cl)Cl,1.55,,,,,159.92,0,1,2,31.221,17.07,1.598
C(C(=O)CCl)Cl,1.07,,,,,125.96,0,1,2,26.447,17.07,1.0331
C(C(=O)Cl)(Cl)Cl,1.43,,,,,145.91,0,1,1,26.354,17.07,1.5555
C(C(=O)Cl)Cl,1.54,,,,,111.95,0,1,1,21.58,17.07,0.9906
C(C(=O)N)(Cl)Cl,0.19,,,,,126.96,1,1,1,24.6884,43.09,0.2754
C(C(=O)N)Cl,-0.53,,,,,93,1,1,1,19.9144,43.09,-0.2895
C(C(=O)N)F,-1.05,,,,,77.03,1,1,1,15.1694,43.09,-0.5588
C(C(=O)N)I,-0.19,,,,,184.93,1,1,1,28.0814,43.09,-0.0933
C(C(=O)NCO)Cl,-1.06,,,,,123.01,2,2,2,25.9485,49.33,-0.7088
C(C(=O)O)(Br)Br,1.76,,,,,215.84,1,1,1,29.2778,37.3,1.1869
C(C(=O)O)(Cl)Br,1.18,,,,,171.89,1,1,1,26.2038,37.3,1.0308
C(C(=O)O)Br,0.41,,,,,137.93,1,1,1,21.4298,37.3,0.4659
C(C(=O)O)C(=O)O,-0.81,,,,,104.01,2,2,2,19.8886,74.6,-0.4543
C(C(=O)O)N,-3.2,,,,,75.03,2,2,1,16.6902,63.32,-0.9703
C(C(=O)O)N(CC(=O)O)CC(=O)O,-1.62,,,,,191.04,3,4,6,39.3474,115.14,-1.4578
C(C(=O)O)N(CP(=O)(O)O)CP(=O)(O)O,-1.24152,,,,,263,5,4,6,48.164,155.6,-1.3566
C(C(=O)O)NCC(=O)O,-2.02,,,,,133.04,3,3,4,28.1413,86.63,-1.2548
C(C(=O)O)O,-1.11,,,,,76.02,2,2,1,14.7216,57.53,-0.9367
C(C(=O)O)O.[NH2-].[NH2-].[Pt+2],-0.97,0.84,,,,303.02,2,2,1,25.2904,124.53,0.495
C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F,1.68,0.09194,1.791,4.5568413,,253.97,2,4,3,51.7582,85.44,1.5731
C(C(=O)O)OCC(=O)O,-0.61,,,,,134.02,2,3,4,26.0906,83.83,-0.8278
C(C(=O)O)P(=O)(O)O,-0.84,,,,,139.99,3,2,2,24.5469,94.83,-0.7513
C(C(Br)(Br)Br)(Br)Br,4.08,,,,,419.6,0,0,0,51.154,0,3.9408
C(C(Br)(Br)Br)Br,3.66,,,,,341.69,0,0,0,43.306,0,3.2198
C(C(Br)Br)(Br)Br,3.42,,,,,341.69,0,0,1,43.284,0,3.2182
C(C(C(=O)[O-])[S-])C(=O)[O-].[Na+].[Na+].[Au+],-0.11,0.125,,,0.013506258,389.92,0,5,3,25.784,80.26,-9.2027
C(C(C(=O)[O-])[S-])C(=O)[O-].O.[Na+].[Na+].[Au+],1.14,,,,,407.93,0,5,3,29.3978,111.76,-10.0274
C(C(C(=O)O)Br)Br,1.7,,,,,229.86,1,1,2,34.1448,37.3,1.2294
C(C(C(=O)O)Cl)C(=O)O,0,,,,,151.99,2,2,3,29.5296,74.6,0.1531
C(C(C(=O)O)N)SCC(=O)O,-0.76,,,,,179.03,3,4,5,40.572,100.62,-0.7839
C(C(C(=O)O)S(=O)(=O)O)C(=O)O,-0.15,,,,,197.98,3,4,4,35.2252,128.97,-1.1979
C(C(C(C(C(F)(F)Br)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,5.07,,,,,497.89,0,0,6,49.611,0,6.3482
C(C(C(C(C(F)(F)S(=O)(=O)N)(F)F)(F)F)(F)F)(C(C(C(F)(F)F)(F)F)(F)F)(F)F,5.02,0.001515,11.93,30.353499,,498.95,1,2,7,53.7912,60.16,4.2418
C(C(C(C(F)(F)F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,3.75,,,,,337.98,0,0,3,31.898,0,4.6522
C(C(C(CC(=O)O)C(=O)O)C(=O)O)C(=O)O,-0.38,,,,,234.04,4,4,7,46.7572,149.2,-0.6626
C(C(C(F)(F)F)(F)F)(C(C(F)(F)F)(F)F)(F)F,4.4,,,,,287.98,0,0,2,26.951,0,4.0169
C(C(CBr)(CBr)CBr)O,2.81,,,,,321.82,1,1,4,50.9008,20.23,2.1498
C(C(CBr)(CBr)CBr)OP(=O)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr,5.53383,,,,,1009.41,0,4,18,156.9075,44.76,8.6576
C(C(CBr)Br)Cl,2.96,,,,,233.84,0,0,2,37.229,0,2.3836
C(C(CBr)Br)O,2.01,,,,,215.88,1,1,2,33.5948,20.23,1.1371
C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br,4.29,0.00703,177,450.3411,,691.58,0,4,12,104.9895,44.76,5.6195
C(C(CCl)Cl)Cl,2.27,,,,,145.95,0,0,2,31.081,0,2.0714
C(C(CCl)Cl)O,0.78,,,,,127.98,1,1,2,27.4468,20.23,0.8249
C(C(CCl)O)Cl,0.77,,,,,127.98,1,1,2,27.4468,20.23,0.8249
C(C(CCl)O)O,-0.37,,,,,110.01,2,2,2,23.8126,40.46,-0.4216
C(C(CCl)O)S(=O)(=O)[O-].[Na+],-0.3,,,,,195.96,1,4,3,31.291,77.43,-3.8647
C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl,3.65,0.01078,5.092,12.9555756,,427.88,0,4,12,86.5455,44.76,4.6829
C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,4.14,,,,,233.81,0,0,0,40.58,0,3.7268
C(C(Cl)(Cl)Cl)(Cl)Cl,3.22,,,,,199.85,0,0,0,35.784,0,3.1603
C(C(Cl)(Cl)Cl)(F)(F)F,2.62,,,,,185.9,0,0,0,26.345,0,2.9189
C(C(Cl)(Cl)Cl)(NC(=O)NC(C(Cl)(Cl)Cl)O)O,0.57,,,,,351.85,4,3,2,64.261,81.59,1.6628
C(C(Cl)(Cl)Cl)(O)O,0.99,,,,,163.92,2,2,0,28.5156,40.46,0.6673
C(C(Cl)(Cl)Cl)Cl,2.62,,,,,165.89,0,0,0,31.01,0,2.5954
C(C(Cl)Cl)(Cl)Cl,2.5,,,,,165.89,0,0,1,30.988,0,2.5938
C(C(Cl)Cl)Cl,1.98,,,,,131.93,0,0,1,26.214,0,2.0289
C(C(CN)O)C(=O)O,-3.63,,,,,119.06,3,3,3,27.314,83.55,-1.2193
C(C(CO)([N+](=O)[O-])Br)O,-0.41,,,,,198.95,2,4,3,32.824,83.6,-0.6611
C(C(CO)(CBr)CBr)O,1.06,,,,,259.9,2,2,4,44.1926,40.46,0.7472
C(C(CO)(CO)[N+](=O)[O-])O,-1.72,,,,,151.05,3,5,4,30.9828,103.83,-2.0212
C(C(CO)(CO)CO)O,-1.69,,,,,136.07,4,4,4,30.7762,80.92,-2.058
C(C(CO)(CO)COCC(CO)(CO)CO)O,-2.34,,,,,254.14,6,7,10,58.1998,130.61,-3.0704
C(C(CO)O)O,-1.86,,,,,92.05,3,3,2,20.1784,60.69,-1.6681
C(C(CO)OP(=O)([O-])[O-])O.[Ca+2],-2.25,,,,,209.96,2,6,4,32.4051,112.88,-3.1959
C(C(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-])O[N+](=O)[O-],1.52,,,,,316.01,0,12,12,54.2186,209.48,-1.194
C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-],1.62,0.4,,,,227,0,9,8,37.7602,157.11,-1.0201
C(C(COP(=O)([O-])[O-])O)O.[K+].[K+],-2.31,,,,,247.93,2,6,4,26.6511,112.88,-8.8071
C(C(COP(=O)([O-])[O-])O)O.O.[Ca+2],-2.56896,,,,,227.97,2,6,4,36.0189,144.38,-4.0206
C(C(CS(=O)(=O)[O-])S)S.O.[Na+],0.69,,,,,227.96,2,5,3,44.805,88.7,-4.0609
C(C(CS)O)O,-1.3,,,,,108.02,3,3,2,26.9456,40.46,-0.7306
C(C(CS)S)O,0.66,,,,,124,3,3,2,33.7128,20.23,0.2069
C(C(F)(Cl)Cl)(F)(Cl)Cl,2.83,,,,,201.87,0,0,1,31.09,0,3.1882
C(C(F)(Cl)Cl)(F)(F)Cl,3.16,0.3622,0.2524,0.64218132,,185.9,0,0,1,26.345,0,2.9189
C(C(F)(F)Cl)Cl,1.97754,,,,,133.95,0,0,1,21.52,0,2.0568
C(C(F)(F)F)(C(F)(F)F)F,1.85,0.4582,5.048,12.8436264,,170,0,0,0,17.006,0,2.4491
C(C(F)(F)F)(Cl)Br,2.3,,,,,195.89,0,0,0,24.623,0,2.5085
C(C(F)(F)F)(Cl)Cl,2.18,0.5388,51.48,130.980564,,151.94,0,0,0,21.549,0,2.3524
C(C(F)(F)F)(OC(F)F)Cl,2.06,,,,,183.97,0,1,2,22.785,9.23,2.3528
C(C(F)(F)F)F,0.83,0.8572,0.101,0.2569743,,102.01,0,0,0,12.03,0,1.5182
C(C(F)(F)F)O,0.41,,,,,100.01,1,1,0,13.1408,20.23,0.541
C(C(F)(F)F)OCC(F)(F)F,1.69,,,,,182.02,0,1,2,22.929,9.23,2.1276
C(C(OC(F)F)(F)F)(F)Cl,2.1,,,,,183.97,0,1,3,22.785,9.23,2.3528
C(C[C@@H](C(=O)O)N)CN=C(N)N,-4.19,,,,,174.11,4,3,5,45.522,127.72,-1.5481
C(C[N+](=O)[O-])C(=O)O,-1.25,,,,,119.02,1,3,3,24.1142,80.44,-0.2622
C(C[Si](Cl)(Cl)Cl)C#N,2.24031,,,,,186.92,0,1,2,38.35,23.79,2.55538
C(C=O)Cl,0.54,,,,,77.99,0,1,1,16.784,17.07,0.4241
C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-].[Sr+2].[Sr+2],0.27,0.75,,,0.033183287,513.8,0,11,8,75.8105,187.55,-6.17972
C(C1=C(SC(=C1C#N)N(CC(=O)[O-])CC(=O)[O-])C(=O)[O-])C(=O)[O-].O.O.O.O.O.O.O.[Sr+2].[Sr+2],-1.62726,,,,,639.87,0,11,8,101.1071,408.05,-11.95262
C(CBr)Br,1.96,,,,,185.87,0,0,1,27.588,0,1.7762
C(CBr)CBr,2.37,,,,,199.88,0,0,2,32.205,0,2.1663
C(CBr)Cl,2.07,,,,,141.92,0,0,1,24.514,0,1.6201
C(CBr)O,0.23,,,,,123.95,1,1,1,20.8798,20.23,0.3736
C(CC#N)C#N,-0.99,,,,,80.04,0,2,1,20.46,47.58,0.81376
C(CC#N)CC(CCC#N)C#N,0.32,,,,,161.1,0,3,5,43.414,71.37,2.12384
C(CC(=O)[O-])CO.[Na+],-0.92,0.99,,,0.006158017,126.03,1,3,3,21.3268,60.36,-4.4872
C(CC(=O)Cl)CCl,0.953079,,,,,139.98,0,1,3,30.814,17.07,1.7708
C(CC(=O)N)[C@H](C(=O)O)N,-3.64,,,,,146.07,3,3,4,34.0396,106.41,-1.3362
C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,-1.72,,,,,307.08,6,6,9,71.2744,158.82,-2.2061
C(CC(=O)N[C@@H](CSSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C(=O)NCC(=O)O)[C@@H](C(=O)O)N,-2.02,,,,,612.15,10,12,21,139.7588,317.64,-3.8768
C(CC(=O)O)[C@@H](C(=O)[O-])N.O.[Na+],-3.34835,,,,,187.05,2,4,4,33.466,134.95,-5.8923
C(CC(=O)O)[C@@H](C(=O)O)NC(=O)N,-2.7,,,,,190.06,4,3,5,41.0127,129.72,-1.0273
C(CC(=O)O)C(=O)C(=O)O,-1.39,,,,,146.02,2,3,4,29.5126,91.67,-0.4951
C(CC(=O)O)C(=O)O,-0.59,,,,,118.03,2,2,3,24.5056,74.6,-0.0642
C(CC(=O)O)CBr,1.47357,,,,,165.96,1,1,3,30.6638,37.3,1.2461
C(CC(=O)O)CC(=O)O,-0.29,,,,,132.04,2,2,4,29.1226,74.6,0.3259
C(CC(=O)O)CN,-3.17,,,,,103.06,2,2,3,25.9242,63.32,-0.1901
C(CC(C(F)F)(C(=O)O)N)CN.Cl,-0.28,,,,,218.06,3,3,5,46.0946,89.34,0.1943
C(CC(CBr)(C#N)Br)C#N,1.89,,,,,263.89,0,2,3,45.912,47.58,2.34236
C(CC=O)CC=O,-0.14,,,,,100.05,0,2,4,25.979,34.14,0.5545
C(CCBr)CBr,2.94,,,,,213.9,0,0,3,36.822,0,2.5564
C(CCBr)CCBr,3.24,,,,,227.91,0,0,4,41.439,0,2.9465
C(CCBr)CCl,2.79,,,,,169.95,0,0,3,33.748,0,2.4003
C(CCC#N)CC#N,-0.32,,,,,108.07,0,2,3,29.694,47.58,1.59396
C(CCC(=O)N)CC(=O)N,-2.09,,,,,144.09,2,2,5,36.8568,86.18,-0.4826
C(CCC(=O)NN)CC(=O)NN,-0.29,0.9601,0.6018,1.53115974,,174.11,4,4,5,43.1282,110.24,-1.4734
C(CCC(=O)O)CC(=O)O,0.08,,,,,146.06,2,2,5,33.7396,74.6,0.716
C(CCC(=O)O)CCC(=O)O,0.61,,,,,160.07,2,2,6,38.3566,74.6,1.1061
C(CCC(=O)O)CCN,-2.95,0.92,,,,131.09,2,2,5,35.1582,63.32,0.5901
C(CCCBr)CCBr,3.89,,,,,241.93,0,0,5,46.056,0,3.3366
C(CCCC(=O)O)CCC(=O)O,1.17,,,,,174.09,2,2,7,42.9736,74.6,1.4962
C(CCCC(=O)O)CCCC(=O)O,1.57,,,,,188.1,2,2,8,47.5906,74.6,1.8863
C(CCCCC(=O)O)CCCC(=O)O,2.14,,,,,202.12,2,2,9,52.2076,74.6,2.2764
C(CCCCC(=O)O)CCCCC(=O)O,2.74,,,,,216.14,2,2,10,56.8246,74.6,2.6665
C(CCCCCC(=O)O)CCCCC(=O)O,3.39,,,,,230.15,2,2,11,61.4416,74.6,3.0566
C(CCCCCC(=O)O)CCCCCBr,5.1,,,,,278.09,1,1,11,67.5998,37.3,4.3669
C(CCCCCC(=O)O)CCCCCC(=O)O,3.77,,,,,244.17,2,2,12,66.0586,74.6,3.4467
C(CCCCCCBr)CCCCCO,5.33,,,,,264.11,1,1,11,67.0498,20.23,4.2746
C(CCCCl)CCCl,4.21,,,,,154.03,0,0,5,39.908,0,3.0244
C(CCCCl)CCO,1.95,,,,,136.07,1,1,5,36.2738,20.23,1.7779
C(CCCCS)CCCS,2.83,,,,,178.08,2,2,7,55.408,0,3.1866
C(CCCN)CCN,0.12,,,,,116.13,2,2,5,36.5768,52.04,0.4642
C(CCCN=C(N)N)CCC(=O)NC(C(=O)NCCCCNCCCN)O.Cl.Cl.Cl,0.33,,,,,495.23,7,6,17,128.4401,180.88,-0.2549
C(CCCN=C=O)CCN=C=O,0.11,,,,,168.09,0,4,7,44.445,58.86,1.2184
C(CCCNCCCCCCN)CCN,2.58,,,,,215.24,3,3,12,67.9145,64.07,1.6142
C(CCCO)CCO,1.09,,,,,118.1,2,2,5,32.6396,40.46,0.5314
C(CCl)C#N,0.18,,,,,89,0,1,1,20.95,23.79,1.13888
C(CCl)C(=O)O,0.41,,,,,108,1,1,2,22.9728,37.3,0.6999
C(CCl)CCl,2,,,,,111.98,0,0,2,26.057,0,1.8541
C(CCl)Cl,1.48,0.6167,21.34,54.295362,,97.97,0,0,1,21.44,0,1.464
C(CCl)N(CCCl)CCCl,1.49,,,,,203,0,1,6,48.6,3.24,2.0048
C(CCl)NC(=O)N(CCCl)N=O,1.53,0.23,,,6437.5,213.01,1,3,5,47.3397,61.77,1.157
C(CCl)NCCCl.Cl,1.16,,,,,176.99,1,1,4,41.5577,12.03,1.4754
C(CCl)O,0.03,,,,,80,1,1,1,17.8058,20.23,0.2175
C(CCl)OCCCl,1.29,,,,,142,0,1,4,32.259,9.23,1.4806
C(CCl)OCOCCCl,1.1,,,,,172.01,0,2,6,38.211,18.46,1.4547
C(CCl)OP(=O)(OCCCl)OCCCl,1.44,0.44,2.04,5.190372,,283.95,0,4,9,57.6225,44.76,2.8607
C(CCl)OP(OCCCl)OCCCl,1.34,,,,,267.96,0,3,9,56.936,27.69,2.9795
C(CCl)P(=O)(O)O,-0.22,,,,,143.97,2,1,2,27.6311,57.53,0.4029
C(CCN)C[C@@H](C(=O)O)N,-3.05,,,,,146.11,3,3,5,38.5166,89.34,-0.4727
C(CCO)CC(CO)O,-0.76,,,,,134.09,3,3,5,34.0294,60.69,-0.4978
C(CCO)CCO,-0.29,,,,,104.08,2,2,4,28.0226,40.46,0.1413
C(CCO)CO,-0.83,,,,,90.07,2,2,3,23.4056,40.46,-0.2488
C(CI)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,5.96,,,,,473.92,0,0,6,54.294,0,5.5503
C(CI)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F,5.08,,,,,373.92,0,0,4,44.4,0,4.2797
C(Cl)(Br)Br,2.2,,,,,205.81,0,0,0,27.495,0,2.2986
C(Cl)(Cl)(Br)Br,2.75,,,,,239.77,0,0,0,32.291,0,2.8651
C(Cl)(Cl)(Cl)Br,2.54,,,,,195.82,0,0,0,29.217,0,2.709
C(Cl)(Cl)(Cl)Cl,2.83,0.6105,4.281,10.8921483,,151.88,0,0,0,26.143,0,2.5529
C(Cl)(Cl)Br,2.05,,,,,161.86,0,0,0,24.421,0,2.1425
C(Cl)(Cl)Cl,1.97,0.5672,46.47,118.233621,,117.91,0,0,0,21.347,0,1.9864
C(Cl)Br,1.41,,,,,127.9,0,0,0,19.647,0,1.5776
C(CN(CC#N)CC#N)N(CC#N)CC#N,-0.71,,,,,216.11,0,6,7,55.332,101.64,-0.31528
C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+],-1.55745,,,,,503.05,0,13,16,74.355,210.37,-24.3381
C(CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O,-1.1,,,,,306.11,4,6,12,68.0402,155.68,-1.6811
C(CN(CC(=O)O)CC(=O)O)N(CCN(CC(=O)O)CC(=O)O)CC(=O)O,-1.57,1,,,0.532802076,393.14,5,8,16,87.499,196.22,-2.6846
C(CN(CCO)CCO)C#N,-0.75,,,,,158.11,2,4,6,40.8416,67.49,-0.81332
C(CN(CCO)CCO)N(CCO)CCO,-0.94,,,,,236.17,4,6,11,61.2232,87.4,-2.4404
C(CN)C#N.C(CN)C#N.C(=C/C(=O)O)\C(=O)O,-0.31,,,,,256.12,4,6,4,62.9804,174.22,-0.57064
C(CN)C(O)(P(=O)(O)O)P(=O)(O)O,-1.35,0.7,,,0.651509705,235,6,4,4,42.7094,161.31,-1.6633
C(CN)CN(CCO)CCO,-0.93,,,,,162.14,3,4,7,44.283,69.72,-1.3782
C(CN)CNCCCN,-0.29,,,,,131.14,3,3,6,40.2125,64.07,-0.7264
C(CN)CNCCSP(=O)(O)O,0.09,,,,,214.05,4,4,7,51.0432,95.58,-0.2493
C(CN)COCCOCCOCCCN,0.27,,,,,220.18,2,5,12,59.7998,79.73,-0.2662
C(CN[C@@H](CC(=O)O)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,-2.2134,,,,,292.09,6,6,11,63.3586,173.26,-1.9786
C(CNCCC#N)C#N,-1.34,,,,,123.08,1,3,4,33.3297,59.61,0.40336
C(CNCCN)N,-0.83,0.9678,2.003,5.0962329,,103.11,3,3,4,30.9785,64.07,-1.5066
C(CNCCNCCN)N,-0.37,,,,,146.15,4,4,7,43.8482,76.1,-1.917
C(CNCCNCCNCCN)N,-0.26,,,,,189.2,5,5,10,56.7179,88.13,-2.3274
C(CNCCNCCNCCNCCN)N,0.220101,,,,,232.24,6,6,13,69.5876,100.16,-2.7378
C(CNCCO)N,-1.67,,,,,104.09,3,3,4,29.0099,58.28,-1.473
C(CO)[N+](=O)[O-],-0.42,,,,,91.03,1,3,2,18.9472,63.37,-0.7446
C(CO)C#N,-0.94,,,,,71.04,1,2,1,17.3158,44.02,-0.10762
C(CO)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,5.7,,,,,464.01,1,1,8,52.3868,20.23,5.3782
C(CO)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,4.57,,,,,364.01,1,1,6,42.4928,20.23,4.1076
C(CO)C(CO)O,-1.1,,,,,106.06,3,3,3,24.7954,60.69,-1.278
C(CO)CBr,1.02,,,,,137.97,1,1,2,25.4968,20.23,0.7637
C(CO)CCl,0.5,,,,,94.02,1,1,2,22.4228,20.23,0.6076
C(CO)CO,-1.04,,,,,76.05,2,2,2,18.7886,40.46,-0.6389
C(CO)CS,0.34,,,,,92.03,2,2,2,25.5558,20.23,0.2986
C(CO)CSC[C@@H](C(=O)O)N,-1.15,,,,,179.06,3,4,6,44.639,83.55,-0.4861
C(CO)N(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO,-2.98,1,,,0.867169374,806.86,8,9,12,141.9692,199.89,-2.016
C(CO)N(CCO)C=O,-1.04,,,,,133.07,2,3,5,31.8086,60.77,-1.5706
C(CO)N(CCO)CCO,-1,,,,,149.11,3,4,6,37.6974,63.93,-1.7347
C(CO)N(CCO)N=O,-2.6,,,,,134.07,2,4,5,31.5396,73.13,-1.0456
C(CO)N1C(=O)N(C(=O)N(C1=O)CCO)CCO,-0.85,,,,,261.1,3,9,6,60.4794,126.69,-3.8514
C(CO)NCCO,-1.43,,,,,105.08,3,3,4,27.0413,52.49,-1.4394
C(CO)NCO,-1.54371,,,,,91.06,3,3,3,22.1743,52.49,-1.4819
C(CO)NN,-1.62,,,,,76.06,3,3,2,19.2759,58.28,-1.558
C(CO)O,-1.36,,,,,62.04,2,2,1,14.1716,40.46,-1.029
C(CO/C=C/[C@@H](C(=O)O)N)N.Cl,-1.77,,,,,196.06,3,4,5,47.0056,98.57,-0.6909
C(CO[N+](=O)[O-])N(CCO[N+](=O)[O-])CCO[N+](=O)[O-],-0.92,,,,,284.06,0,10,12,55.2792,160.35,-1.0867
C(COC(=O)Cl)OC(=O)Cl,-0.37,,,,,185.95,0,4,3,34.402,52.6,1.7372
C(COC(=O)Cl)OCCOC(=O)Cl,0.8,,,,,229.97,0,5,6,45.221,61.83,1.7538
C(COC(=O)CS)OC(=O)CS,-0.57,,,,,210,2,6,5,49.624,52.6,-0.0676
C(COCC#CCOCCO)O,-0.56,,,,,174.09,2,4,6,43.5856,58.92,-0.9924
C(COCCC#N)C#N,0.12,,,,,124.06,0,3,4,31.279,56.81,0.83036
C(COCCCl)OCCCl,1.07,,,,,186.02,0,2,7,43.078,18.46,1.4972
C(COCCN)N,-0.36,,,,,104.09,2,3,4,28.9278,61.27,-1.0796
C(COCCO)N,-1.1,,,,,105.08,2,3,4,26.9592,55.48,-1.046
C(COCCO)O,-1.09,0.97,,,,106.06,2,3,4,24.9906,49.69,-1.0124
C(COCCOCCC#N)C#N,0.32,,,,,168.09,0,4,7,42.098,66.04,0.84696
C(COCCOCCN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O,-0.81,,,,,380.14,4,8,17,85.0612,174.14,-2.038
C(COCCOCCN)N,-0.44,,,,,148.12,2,4,7,39.7468,70.5,-1.063
C(COCCOCCO)O,-1.75,,,,,150.09,2,4,7,35.8096,58.92,-0.9958
C(COCCOCCOCCO)O,-0.76,,,,,194.12,2,5,10,46.6286,68.15,-0.9792
C(COCCOCCOCCOCCO)O,-0.49,,,,,238.14,2,6,13,57.4476,77.38,-0.9626
C(COCCS)OCCS,1.02,,,,,182.04,2,4,7,49.344,18.46,0.8792
C(COS(=O)(=O)O)N,-1.93,,,,,141.01,2,4,3,26.555,89.62,-1.2355
C(CS(=O)(=O)[O-])CS(=O)(=O)[O-].[Na+].[Na+],-0.44,,,,,247.94,0,6,4,33.7454,114.4,-7.5251
C(CS(=O)(=O)[O-])O.[Na+],-1.55,,,,,147.98,1,4,2,21.65,77.43,-4.4721
C(CS(=O)(=O)O)N,-1.91,,,,,125.01,2,3,2,25.47,80.39,-1.1671
C(CS)C(=O)O,0.43,,,,,106.01,2,2,2,26.1058,37.3,0.3909
C(CS)C(=O)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,1.54772,,,,,488.07,4,12,16,120.149,105.2,1.4252
C(CS)O,-0.390373,,,,,78.01,2,2,1,20.9388,20.23,-0.0915
C(CSC[C@@H]1[C@@H]2[C@@H]([C@H]([C@H](O1)O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4O)O)O[C@@H]5[C@H](O[C@@H]([C@@H]([C@H]5O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6O)O)O[C@@H]7[C@H](O[C@@H]([C@@H]([C@H]7O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8O)O)O[C@@H]9[C@H](O[C@H](O2)[C@@H]([C@H]9O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)CSCCC(=O)O)O)O)C(=O)O,-5.4,1,,,,2000.41,24,48,40,441.0032,769.76,-7.6816
C(CSCCC#N)C#N,0.62,,,,,140.04,0,3,4,37.785,47.58,1.54696
C(CSCCC(=O)O)C(=O)O,0.93,,,,,178.03,2,3,6,41.8306,74.6,0.669
C(CSCCO)O,-0.63,,,,,122.04,2,3,4,31.4966,40.46,-0.2958
C(CSCCS)S,2,,,,,153.99,2,3,4,45.031,0,1.5792
C(CSCSCCO)O,0.61,,,,,168.03,2,4,6,43.9546,40.46,0.3949
C(CSSCCC(=O)O)C(=O)O,0.9,,,,,210,2,4,7,49.4216,74.6,1.3172
C(CSSCCO)O,0.9,,,,,154.01,2,4,5,39.0876,40.46,0.3524
C(F)(Cl)(Cl)Cl,2.53,,,,,135.9,0,0,0,21.398,0,2.2836
C(F)(F)(Cl)Cl,2.16,0.773,0.2524,0.64218132,,119.93,0,0,0,16.653,0,2.0143
C(F)(F)(F)Br,1.86,0.838,5.048,12.8436264,,147.91,0,0,0,14.982,0,1.9011
C(F)(F)(F)S(=O)(=O)O,0.42,,,,,149.96,1,2,0,17.6036,54.37,0.394
C(I)(I)I,2.64,,,,,393.72,0,0,0,45.848,0,2.575
C(NC(=O)N(CO)C1C(=O)N(C(=O)N1CO)CO)O,-1.81,,,,,278.09,5,7,5,56.5829,153.88,-3.6125
C(NC(=O)NC1C(=O)NC(=O)N1CO)NC(=O)NC2C(=O)NC(=O)N2CO,-0.86,,,,,388.11,8,8,6,80.7048,221.54,-4.8023
C(NC(=O)NCO)O,-1.19,,,,,120.05,4,3,2,25.839,81.59,-1.8148
C(O)(P(=O)(O)O)P(=O)(O)O.[99Tc],,0.75,,,,290.87,5,3,2,30.095,135.29,-1.3848
C(O)S(=O)(=O)[O-].[Na+],-1.09,,,,,133.96,1,4,1,16.783,77.43,-4.5146
C(OC(C(F)(F)F)C(F)(F)F)F,1.82,,,,,200.01,0,1,2,22.958,9.23,2.4232
C(OCCl)Cl,0.84,,,,,113.96,0,1,2,22.525,9.23,1.3956
C(P(=O)(O)O)P(=O)(O)O,-0.46,,,,,175.96,4,2,2,28.9552,115.06,-0.7007
C(S(=O)(=O)C(Cl)(Cl)Cl)(Cl)(Cl)Cl,3.3,,,,,297.78,0,2,0,49.4998,34.14,3.0566
C(SC#N)SC#N,2.14,,,,,129.97,0,4,2,31.275,47.58,1.37246
C(SCl)(Cl)(Cl)Cl,2.48,,,,,183.85,0,1,0,33.734,0,3.2011
C/C(=C(/C)\N=O)/NO,-0.56,,,,,116.06,2,4,2,29.0912,61.69,0.983
C/C(=C(\C#N)/C(=O)NC1=CC=C(C=C1)C(F)(F)F)/O,2.93,0.01,,,0.25223796,270.06,2,3,2,61.0155,73.12,2.99948
C/C(=C(\C1=C(C=C(C=C1)Cl)Cl)/OCCOC2=CC=C(C=C2)Cl)/N3C=CN=C3,4.77,,,,,422.04,0,4,7,110.372,36.28,6.2846
C/C(=C/C(=[OH+])C)/[O-].C/C(=C/C(=[OH+])C)/[O-].C/C(=C/C(=[OH+])C)/[O-].[Al],-5.61,,,,,327.14,0,3,3,84.8754,133.38,-0.9349
C/C(=C/C(=[OH+])C)/[O-].C/C(=C/C(=[OH+])C)/[O-].C/C(=C/C(=[OH+])C)/[O-].[Fe],0.43,,,,,356.09,0,3,3,79.1214,133.38,-0.5566
C/C(=C\1/C=CC=CC1=O)/NCC2=CC=CC=C2,3.42,,,,,225.12,1,2,3,69.2687,29.1,2.7453
C/C(=C\C(=O)N(C)C)/OP(=O)(OC)OC,0,0.8457,1.887,4.8010941,,237.08,0,5,5,55.1605,65.07,1.3959
C/C(=C\C(=O)NC)/OP(=O)(OC)OC,-0.2,0.898,1.49,3.791007,,223.06,1,5,5,50.5332,73.86,1.0537
C/C(=C\C(=O)O)/C1=C(C=C(C=C1)OC)OC,2.31,,,,,222.09,1,3,4,60.8328,55.76,2.1917
C/C(=C\C=C\C=C(/C)\C=C\C=C(\C)/C=C/C(=O)OC)/C=C/C=C(\C)/C=C/C(=O)O,5.28,,,,,394.21,1,3,10,120.3798,63.6,5.8102
C/C(=C\C=C\C=C(\C=C\C=C(\C(=O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C)/C)/C=C/C=C(/C(=O)O[C@@H]3O[C@@H]([C@H]([C@@H]([C@H]3O)O)O)CO[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)\C,-1.31,,,,,976.38,14,24,18,227.4332,391.2,-5.2252
C/C(=C\C1=CC=C(C=C1)C(=O)O)/C2=CC3=C(C=C2)C(CCC3(C)C)(C)C,6.49,,,,,348.21,1,1,3,108.6743,37.3,6.2943
C/C(=C\C1=CC=C(C=C1)OCCN2CCOCC2)/C3=CC4=C(C=C3)C(CCC4(C)C)(C)C,6.38,,0,,,433.3,0,3,6,134.469,21.7,6.3071
C/C(=C\C1=CC=CC=C1)/C=C/2\C(=O)N(C(=S)S2)CC(=O)O,2.73,,,,,319.03,1,4,4,87.7138,57.61,2.9187
C/C(=N/NC(=O)C1=CC=NC=C1)/C(=O)O,0.89,,,,,207.06,2,4,3,52.448,91.65,0.2719
C/C(=N\NC(=O)NC1=CC(=CC(=C1)F)F)/C2=C(C=CC=N2)C(=O)[O-].[Na+],2.7,,,,,356.07,2,5,4,79.2909,106.51,-1.727
C/C(=N\NC(=O)NC1=CC(=CC(=C1)F)F)/C2=C(C=CC=N2)C(=O)O,2.51,,,,,334.09,3,4,4,81.9197,103.68,2.6037
C/C(=N\O)/C1=CC=C(C=C1)OCC(=O)N2CCCCC2,1.95,,,,,276.15,1,4,4,76.3655,62.13,2.2761
C/C(=N\OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/SC,1.7,,839,2134.6677,,354.05,0,9,4,89.327,83.8,3.0792
C/C/1=C\CC[C@@]2([C@@H](O2)[C@@H]3[C@@H](CC1)C(=C)C(=O)O3)C,2.92,,,,,248.14,0,3,0,68.013,38.83,2.762
C/C/1=C\CCC(=C)[C@H]2CC([C@@H]2CC1)(C)C,5.23,,,,,204.19,0,0,0,66.743,0,4.7252
C/C=C(/C(=C/C)/C1=CC=C(C=C1)O)\C2=CC=C(C=C2)O,4,,,,,266.13,2,2,3,83.5156,40.46,4.6046
C/C=C(/C(=C/C)/C1=CC=C(C=C1)OC(=O)C)\C2=CC=C(C=C2)OC(=O)C,5.46,,,,,350.15,0,4,5,102.804,52.6,5.044
C/C=C(/CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)O)C)C)\C(C)C,8.92,,,,,426.39,1,1,5,132.7398,20.23,8.1909
C/C=C(\C)/C(=O)OCC1=CC=CC=C1,3.04,,,,,190.1,0,2,3,55.669,26.3,2.696
C/C=C(\C)/C(=O)OCCC1=CC=CC=C1,3.57,,,,,204.12,0,2,4,60.536,26.3,2.7385
C/C=C(\C)/C=O,0.88,,,,,84.06,0,1,1,25.495,17.07,1.1515
C/C=C/1\[C@@H]2CC3=C([C@]1(CC(=C2)C)N)C=CC(=O)N3,-1.51,,,,,242.14,2,2,0,72.2531,58.88,1.9975
C/C=C/C(=C)C1=C(CCCC1(C)C)C,4,,,,,190.17,0,0,2,64.286,0,4.6453
C/C=C/C/C=C/C/C=C/CC=C,5.06,,,,,162.14,0,0,6,57.142,0,4.0312
C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(O)=N[C@@H](CC)C(=O)N(C)[C@H](SCCN(C)C)C(=O)N(C)[C@@H](CC(C)(C)O)C(O)=N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C,None,0.23,,,,1320.88,6,15,19,367.5218,316.23,6.366
C/C=C/C[C@H](C)[C@@H](OC)[C@@H](C)[C@H](O)C[C@H]1OC(=O)C=C[C@H]1CC,3.5,0.13,,,,324.23,1,4,9,91.9808,55.76,3.4986
C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[Ca+2],-1.77327,,,,,262.05,0,4,4,63.676,80.26,-0.6436
C/C=C/C=C/C=O,1.66,,,,,96.06,0,1,2,30.018,17.07,1.3176
C/C=C/C=C/CCCCCCCO,4.02,,,,,182.17,1,1,8,58.7418,20.23,3.4516
C/C=C/C=C/CO,1.36,,,,,98.07,1,1,2,31.0398,20.23,1.111
C/C=C/CC=C,2.83,,,,,82.08,0,0,2,29.628,0,2.1386
C/C=C\1/C(=O)N[C@H](C(=O)O[C@H]\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C,1.08,0.07,,,10.98166539,540.21,4,8,2,140.5378,142.7,1.4296
C/C=C\1/C(=O)NC(C(=O)O[C@H]\2CC(=O)N[C@@H](C(=O)N[C@H](CSSCC/C=C2)C(=O)N1)C(C)C)C(C)C,0.48,0.07,,,,540.21,4,8,2,140.5378,142.7,1.4296
C/C=C\C/C=C/CCCCCCCCOC(=O)C,6.06642,,,,,252.21,0,2,11,77.523,26.3,4.8026
C/C=C\C1=CC(=C(C=C1)OCC2=CC=CC=C2)OC,4.02432,,,,,254.13,0,2,5,78.476,18.46,4.3073
C[As](=O)(C)O,0.74,0.9058,0.1976,0.50275368,,137.97,1,1,0,20.3873,37.3,0.111
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=N)O)CCC1CC2)(c1ccccc1)N1CCCCC1,2.03,0.362,,,,400.26,2,4,6,111.9059,73.62,3.07517
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)[NH+]=c3cco[n-]3)CCC1CC2)(c1ccccc1)N1CCCCC1,3.17,0.193,,,,467.27,1,5,6,122.6831,87.82,0.2982
C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)[NH+]=c3cco[n-]3)CCC1CC2)(c1cccs1)N1CCCCC1,3.23,0.296,,,,473.22,1,6,6,120.5601,87.82,0.3597
C[C@@](C(=O)O[C@H]1C[N+]2(CC(O)=Nc3cccc(F)c3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.32,0.004,,,,494.28,1,4,7,137.6742,62.13,4.9672
C[C@@](C(=O)O[C@H]1C[N+]2(CC(O)=Nc3cccc(F)c3)CCC1CC2)(c1cccs1)N1CCCCC1,4.38,0.008,,,,500.24,1,5,7,135.5512,62.13,5.0287
C[C@@](C(=O)O[C@H]1C[N+]2(CC(O)=Nc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.18,0.014,,,,476.29,1,4,7,137.7162,62.13,4.8281
C[C@@](C(=O)O[C@H]1C[N+]2(CC(O)=Nc3ccccc3)CCC1CC2)(c1cccs1)N1CCCCC1,4.24,0.025,,,,482.25,1,5,7,135.5932,62.13,4.8896
C[C@@](C(=O)O[C@H]1C[N+]2(CC(O)=Nc3ccccn3)CCC1CC2)(c1ccccc1)N1CCCCC1,3.57,0.117,,,,477.29,1,5,7,135.5112,75.02,4.2231
C[C@@](C(=O)O[C@H]1C[N+]2(CC(O)=Nc3ccncn3)CCC1CC2)(c1ccccc1)N1CCCCC1,2.97,0.13,,,,478.28,1,6,7,133.3062,87.91,3.6181
C[C@@](C(=O)O[C@H]1C[N+]2(CC(O)=Nc3cncc(Cl)n3)CCC1CC2)(c1cccs1)N1CCCCC1,3.68,0.029,,,,518.2,1,7,7,136.1932,87.91,4.333
C[C@@](C(=O)O[C@H]1C[N+]2(CC(O)=Nc3cnccn3)CCC1CC2)(c1ccccc1)N1CCCCC1,2.97,0.178,,,,478.28,1,6,7,133.3062,87.91,3.6181
C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)(c1cccs1)N1CCCCC1,5.46,0.023,,,,506.25,0,6,7,140.2034,55.57,5.4566
C[C@@](C(=O)O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)on3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.4,0.02,,,,500.29,0,5,7,142.3264,55.57,5.3951
C[C@@](C(=O)O[C@H]1C[N+]2(Cc3nc(-c4ccccc4)no3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.79,0.024,,,,501.29,0,6,7,140.1214,68.46,4.7901
C[C@@](C(=O)O[C@H]1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)(c1cccs1)N1CCCCC1,4.85,0.022,,,,507.24,0,7,7,137.9984,68.46,4.8516
C[C@@](C(=O)O[C@H]1C[N+]2(CCC3=CC4CCOC4C=C3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.83,0.004,,,,491.33,0,4,7,141.2374,38.77,4.8313
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3c[nH]c4ccccc34)CCC1CC2)(c1ccccc1)N1CCCCC1,5.26,0.002,,,,486.31,1,3,7,143.5531,45.33,5.2639
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccc4ccccc4c3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.94,0.003,,,,497.32,0,3,7,149.2024,29.54,5.9358
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(Br)c3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.55,0.026,,,,525.21,0,3,7,139.3964,29.54,5.5451
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.44,0.035,,,,481.26,0,3,7,136.7064,29.54,5.436
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)(c1cccs1)N1CCCCC1,5.5,0.022,,,,487.22,0,4,7,134.5834,29.54,5.4975
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(F)c3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.92,0.069,,,,465.29,0,3,7,131.6544,29.54,4.9217
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(F)c3)CCC1CC2)(c1cccs1)N1CCCCC1,4.98,0.009,,,,471.25,0,4,7,129.5314,29.54,4.9832
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.78,0.024,,,,447.3,0,3,7,131.6964,29.54,4.7826
C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccccc3F)CCC1CC2)(c1ccccc1)N1CCCCC1,4.92,0.008,,,,465.29,0,3,7,131.6544,29.54,4.9217
C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cc4ccccc4s3)CCC1CC2)(c1ccccc1)N1CCCCC1,6.39,0.003,,,,517.29,0,4,8,151.6964,29.54,6.3874
C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccc4ncsc4c3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.78,0.044,,,,518.28,0,5,8,149.4914,42.43,5.7824
C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.17,0.086,,,,461.32,0,3,8,136.3134,29.54,5.1727
C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cccnc3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.57,0.2,,,,462.31,0,4,8,134.1084,42.43,4.5677
C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)(c1cccs1)N1CCCCC1,4.63,0.179,,,,468.27,0,5,8,131.9854,42.43,4.6292
C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cncnc3)CCC1CC2)(c1ccccc1)N1CCCCC1,3.96,0.776,,,,463.31,0,5,8,131.9034,55.32,3.9627
C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.31,0.132,,,,502.31,0,5,8,143.8804,55.57,5.3139
C[C@@](C(=O)O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.56,0.02,,,,475.33,0,3,9,140.9304,29.54,5.5628
C[C@@](C(=O)O[C@H]1C[N+]2(CCCCc3ccccc3)CCC1CC2)(c1cccs1)N1CCCCC1,5.62,0.021,,,,481.29,0,4,9,138.8074,29.54,5.6243
C[C@@](C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.15,0.031,,,,495.3,0,4,9,138.0624,38.77,5.1481
C[C@@](C(=O)O[C@H]1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)(c1cccs1)N1CCCCC1,5.21,0.019,,,,501.26,0,5,9,135.9394,38.77,5.2096
C[C@@](C(=O)O[C@H]1C[N+]2(CCOc3ccc(Cl)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.27,0.008,,,,497.26,0,4,8,138.4974,38.77,5.2723
C[C@@](C(=O)O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.62,0.044,,,,463.3,0,4,8,133.4874,38.77,4.6189
C[C@@](C(=O)O[C@H]1C[N+]2(CCOCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.76,0.016,,,,477.31,0,4,9,137.6484,38.77,4.7567
C[C@@](C(=O)O[C@H]1C[N+]2(CCOCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.8,0.025,,,,491.33,0,4,10,142.5154,38.77,4.7992
C[C@@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1.[Br-],3.92,0.42,,,,409.16,0,2,4,96.7084,26.3,0.9205
C[C@@](C[C@H]1CN(c2ccc(C#CC3CC3)cc2)C(=O)O1)(C(O)=NO)S(C)(=O)=O,1.47,0.14,,,,406.12,2,6,5,103.3751,116.5,2.3124
C[C@@](C1=CC=CC=C1)(C2=CC=C(C=C2)Cl)OCC[C@H]3CCCN3C.C(=C/C(=O)O)\C(=O)O,4.1,,,,,459.18,2,4,8,124.9806,87.07,4.8162
C[C@@](CCc1cc(-c2ccccc2)no1)(C(O)=NO)S(C)(=O)=O,1.58,0.013,,,,338.09,2,6,6,85.3591,112.99,2.4232
C[C@@](CCc1cc(-c2ccccc2)on1)(C(O)=NO)S(C)(=O)=O,1.58,0.016,,,,338.09,2,6,6,85.3591,112.99,2.4232
C[C@@](CCc1ccc(-c2ccccc2)cc1)(C(O)=NO)S(C)(=O)=O,2.59,0.0215,,,,347.12,2,4,6,95.2981,86.96,3.4352
C[C@@](CCn1cc(-c2ccccc2)cn1)(C(O)=NO)S(C)(=O)=O,1.25,0.048,,,,337.11,2,6,6,87.3791,104.78,2.0892
C[C@@](CCn1ccc(-c2ccc(-n3nccn3)cc2)cc1=O)(C(O)=NO)S(C)(=O)=O,0.79,0.25,,,,431.13,2,9,7,110.7711,139.67,1.6351
C[C@@](CCn1ccc(-c2ccccc2)cc1=O)(C(O)=NO)S(C)(=O)=O,1.21,0.14,,,,364.11,2,6,6,95.8541,108.96,2.0544
C[C@@]1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3,2.75,0.02436,17.74,45.135882,,311.11,1,4,3,91.6547,44.7,3.4901
C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C,2.88,0.07,,,1.680500351,583.28,3,6,4,157.3662,118.21,2.0811
C[C@@]1(C(O)=N[C@@H](Cc2ccc(-c3ccccc3C#N)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1,4.89,0.005,,,,585.09,2,5,8,149.7774,131.06,5.72768
C[C@@]1(C(O)=Nc2ccc(F)nc2)CCCN1c1nc(=Nc2cc(C3CC3)[nH]n2)c2cccn2[nH]1,3.61,0.041,,,,461.21,3,7,5,124.2322,122.85,3.6765
C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN[C@@H](CCCCN)C(=O)O)N(C)C)O,-0.69,,,,,602.26,9,12,10,151.3916,242.98,-0.6108
C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O,0.02,0.5,,,,527.23,6,10,4,134.7337,170.87,0.3132
C[C@@]1(C2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCN5CCCC5)N(C)C)O.Cl,0.93,,,,,563.2,6,10,4,141.9817,170.87,0.735
C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(O)=Nc2ncccc21,3.95,0.106,,,,571.24,3,5,4,152.7432,106.92,4.5965
C[C@@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(=N)N1,2.73,0.34,,,,362.09,3,4,3,92.6336,87.1,2.93867
C[C@@]1(c2ccc(F)cc2F)C[C@@H](c2cncnc2)SC(=N)N1,3.16,0.37,,,,320.09,2,4,2,81.5534,61.66,3.37257
C[C@@]1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COCC(=N)N1,2.59,0.43,,,,344.1,3,4,3,92.6756,87.1,2.79957
C[C@@]1(c2nc(O)c(O)c(C(O)=NCc3ccc(F)cc3)n2)CCCN1,1.14,0.21,,,,346.14,4,6,4,89.2201,110.86,2.1303
C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC[C@H](O3)CNC)N)N)N)O.OS(=O)(=O)O,-1.13,,,,,561.27,10,14,7,129.5134,274.33,-4.3688
C[C@@]1(CO[C@@H]([C@@H]([C@H]1NC)O)O[C@H]2[C@@H](C[C@@H]([C@H]([C@@H]2O)O[C@@H]3[C@@H](CC=C(O3)CNCCO)N)N)NC(=O)[C@H](CCN)O)O,-6.1,0.84,,,0.490413483,592.34,11,15,13,144.6763,269.29,-5.3611
C[C@@]1(N)C[C@@H](C(=O)N2CCC(c3ncnn3-c3ccc(F)c(Cl)c3)CC2)[C@H](c2ccc(F)cc2F)C1,4.96,0.21,,,,517.19,1,5,4,129.2974,77.04,4.9552
C[C@@]1(NCCc2ccccc2)COCCCCOC[C@@H](C(=O)O)N=C(O)[C@@H]2CCCN2C(=O)CN=C1O.Cl,0.08,1,,,,554.25,4,7,5,145.8271,153.28,2.1834
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)[C@H](NC6=O)O)NC)OC,3.45,0.0022,,,,482.2,3,7,2,136.9037,89.68,3.8449
C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)N(C)C(=O)C9=CC=CC=C9)OC,5.89,0.002,,,,570.23,1,6,3,165.1237,77.73,5.9068
C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)O,3.2,,,,,439.15,3,6,1,124.0388,88.65,3.4744
C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O,0.24,0.24,0,,,346.14,3,5,1,85.1734,104.06,1.0271
C[C@@]12C[C@@]3([C@@H]4C[C@@]1([C@@]4([C@H](O2)O3)COC(=O)C5=CC=CC=C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O,,0.77,,,,480.16,5,11,6,108.7775,164.37,-1.3575
C[C@@]12C3=CC=CC=C3C[C@@H](N1)C4=CC=CC=C24.C(=C\C(=O)O)\C(=O)O,3.54,,,,,337.13,3,3,2,93.3303,86.63,2.8623
C[C@@]12CC[C@@H](C1(C)C)C[C@@]2(C3=CC=CC=C3)OCCN(C)C,5.76,0.05,,,,301.24,0,2,5,91.855,12.47,4.3063
C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)C=C,4.17,,,,,208.15,0,2,2,59.306,26.3,2.9304
C[C@@]12CC[C@@H](C1(C)C)C[C@H]2OC(=O)CSC#N,3.09,,,,,253.11,0,4,3,67.18,50.09,2.95868
C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@H]1O2,5.09,,,,,220.18,0,1,0,66.264,12.53,3.9364
C[C@@]12CC[C@]3(CCC(C[C@H]3[C@H]1C(=O)C=C4[C@]2(CC[C@@H]5[C@@]4(C=C(C(=O)C5(C)C)C#N)C)C)(C)C)C(=O)OC,4.72,,,,,505.32,0,5,1,140.914,84.23,6.37898
C[C@@]12CC[C@H]([C@@]([C@H]1CCC(=C)[C@H]2C/C=C/3\[C@@H](COC3=O)O)(C)CO)O,2.2,,,,,350.21,3,5,3,93.5604,86.99,1.9626
C[C@@]12CC[C@H]3[C@]([C@@]14[C@H](O4)C(=O)O[C@H]2C5=COC=C5)(C(=O)C[C@@H]6[C@@]37COC(=O)C[C@@H]7OC6(C)C)C,1.05,,,,,470.19,0,8,1,114.158,104.57,3.1374
C[C@@]12CCC[C@@]([C@H]1CC[C@]34[C@H]2CC[C@](C3)(C(=C)C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)(C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O,-0.9,,,,,966.43,14,23,12,219.0292,374.13,-5.1139
C[C@@]12CCC[C@H]1[C@@H]3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC2)C)O,4.96,,,,,276.25,1,1,0,82.3508,20.23,4.7801
C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C,1.37,0.64,1.64,4.172652,,275.16,1,4,1,78.3157,44.81,1.7739
C[C@@H]([C@@H]([C@H]1CNC2=C(N1)C(=O)N=C(N2)N)O)O.Cl.Cl,-2.04,,,,,313.07,6,7,2,77.3541,136.29,-0.8566
C[C@@H]([C@@H](C1=CC(=C(C=C1)O)O)O)N,-1.48,,,,,183.09,4,4,2,48.3808,86.71,0.4784
C[C@@H]([C@@H](C1=CC(=CC=C1)O)O)N.[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O,-0.28,,,,,317.11,7,7,5,74.0012,181.54,-1.3498
C[C@@H]([C@@H](C1=CC=CC=C1)O)N(C)C,1.7,,,,,179.13,1,2,3,54.5508,23.47,1.6701
C[C@@H]([C@@H](C1=CC=CC=C1)O)NC.Cl,-2.44774,,,,,201.09,2,2,3,57.1715,32.26,1.7497
C[C@@H]([C@@H](C1=CC=CC=C1)O)NCCC(=O)C2=CC(=CC=C2)OC.Cl,2.21,,,,,349.14,2,4,8,98.056,58.56,3.4015
C[C@@H]([C@@H]1CC[C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@@H]([C@H]([C@H]2O)N(C)C(=O)CN)OC)O)N)N)N,-1.14,,,,,405.26,6,10,6,100.7912,192.54,-3.5854
C[C@@H]([C@H](C1=CC=C(C=C1)O)O)N2CCC(CC2)(C3=CC=CC=C3)O,3.26,0.63,,,,327.18,3,4,4,93.6744,63.93,2.7977
C[C@@H]([C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C)OCCC(C)(C)O,4.21,,,,,418.31,3,4,6,121.0544,69.92,4.6935
C[C@@H](C(=O)N)NCC1=CC=C(C=C1)OCC2=CC(=CC=C2)F,2.48,0.11,,,0.935446468,302.14,2,3,7,82.6701,64.35,2.3681
C[C@@H](C(=O)N[C@@H](C)C(=O)NC1[C@H]2[C@@H]1CN(C2)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F)N.CS(=O)(=O)O,2.85,,,,,654.17,5,10,7,154.0237,214.02,0.4079
C[C@@H](C(=O)N[C@@H](C)P(=O)(O)O)N,-2.5,,,,,196.06,4,3,3,43.2982,112.65,-1.0265
C[C@@H](C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)O)O)NC(=O)C[C@@H]([C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)O,0.57,,,,,685.46,8,8,22,182.2519,223.26,1.4672
C[C@@H](C(=O)N1CC2=CC(=C(C=C2C[C@H]1C(=O)O)OC)OC)N[C@@H](CCC3=CC=CC=C3)C(=O)O,2.33,,,,,470.21,3,6,10,124.0083,125.4,2.1058
C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)N[C@H](CCC2=CC=CC=C2)C(=O)O,-0.73,0.62,,,,348.17,3,4,8,91.1553,106.94,1.1261
C[C@@H](C(=O)NC1=C(C(=C(C(=C1I)C(=O)NC(CO)CO)I)C(=O)NC(CO)CO)I)O,-2.42,1,,,0.726396277,776.85,8,8,10,135.7551,188.45,-1.0143
C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC,0.76,,,,,911.5,12,12,25,237.245,357.55,-2.5102
C[C@@H](C(=O)OC(C)C)N[P@](=O)(OC[C@@H]1[C@H]([C@@]([C@@H](O1)N2C=CC(=O)NC2=O)(C)F)O)OC3=CC=CC=C3,1.66,0.297666667,,,,529.16,3,10,10,125.2067,158.18,1.6565
C[C@@H](C[C@@]1(C2CC2)N=C(O)N=C1O)C(=O)N1CCN(c2ccc(F)c(F)c2)[C@@H](C)C1,2.02,0.33,,,,420.2,2,4,5,109.1096,88.73,3.061
C[C@@H](C1=C(C(=O)C2=C(O1)C=CC(=C2)F)C3=CC(=CC=C3)F)N4C5=NC=NC(=C5C(=N4)C6=CC(=C(C=C6)OC(C)C)F)N,7.24,0.003,,,519.8126633,571.18,1,8,6,152.5424,109.06,6.6627
C[C@@H](C1=CC=C(C=C1)C2=C(C=C(C=C2)F)F)N3CC[C@](OC3=O)(CCO)C4=CC=C(C=C4)F,2.77,0.008,3.72,9.464796,,455.17,1,3,6,117.7938,49.77,5.9521
C[C@@H](C1=CC=CC=C1)NC2=CC(=O)N(C(=O)N2)C(C)C,2.21,0.025,,,89.16139241,273.15,2,4,4,80.1874,66.89,2.2906
C[C@@H](C1=CC=CC=C1F)SC2=NC3=C(C(=N2)N[C@H](CC(C)C)CO)SC(=N3)N,,,30.9,78.61887,,421.14,3,8,8,114.2459,96.95,4.4798
C[C@@H](C1=CC2=C(C(=CC=C2)Cl)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5,4.55,0.02,,,33.4344355,416.12,2,6,4,118.2764,88.49,4.4835
C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=NC=N3)(C4=C(C=CC(=C4)F)F)O,4.08,0.01,,,21.27990289,437.11,1,7,6,110.9568,87.62,4.24298
C[C@@H](C1=NC=C(C=C1)F)NC2=NC(=CN=C2C#N)NC3=NNC(=C3)C4CC4,,,7.94,20.201742,,364.16,3,7,6,96.8251,115.2,3.39958
C[C@@H](C1=NC=NC=C1F)[C@](CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)O,2.09,0.42,,,11.4547331,349.12,1,6,5,80.6818,76.72,2.1769
C[C@@H](c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21,2.71,0.22,,,,354.08,1,7,5,84.2944,91.74,2.7101
C[C@@H](c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CC[C@](CC(C)(C)O)(c2ccccc2)OC1=O,5.01,0.084,,,,460.24,1,5,6,132.3728,71.77,5.0121
C[C@@H](c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2,7.75,0.0066,,,,543.22,1,3,5,128.8028,49.77,7.7471
C[C@@H](c1nnc(-c2ccccc2)o1)N1CC(C)(C)[C@@H](Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O,5,0.018,,,,470.16,0,6,5,114.218,92.25,5.00408
C[C@@H](CC1=CC=CC=C1)N(C)C,3.17,,,,,163.14,0,1,3,53.295,3.24,2.1792
C[C@@H](CC1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3.C[C@@H](C(=O)O)O,6.02,,,,,419.25,3,3,9,126.2713,69.56,4.8812
C[C@@H](CCCC(=C)C)CCO,3.71,,,,,156.15,1,1,6,49.5318,20.23,2.7513
C[C@@H](CN[C@@H]1COC2=CC=CC=C2SC1)CSC3=CC=CC=C3OC,,,51.29,130.497147,,375.13,1,5,7,107.3337,30.49,4.5663
C[C@@H](CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(Cl)cc1)C(=O)O,4.88,0.015,23,58.5189,,382.14,2,2,4,108.2655,56.33,4.878
C[C@@H](CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)NC(=O)C3=NNC(=C3)C(C)O,1.904,0.08,,,7.81836084,398.13,3,6,6,103.5377,119.62,2.67008
C[C@@H](CN1CCC(n2c(O)nc3cc(Br)ccc32)CC1)N=C(O)[C@H]1C[C@@H]1c1ccccc1,4.04,0.02,,,,496.15,2,5,6,130.6246,73.88,5.29
C[C@@H](CN1CCC2(CC1)C(O)=NC[C@H]2c1ccc(F)cc1)N=C(O)c1cc2ccccc2[nH]1,3.42,0.00136,,,,448.23,3,3,5,129.1053,84.21,4.8362
C[C@@H](CN1CCC2(CC1)C(O)=NC[C@H]2c1ccc(F)cc1)N=C(O)c1ccc2ccccc2c1,4.09,0.00045,,,,459.23,2,3,5,134.7546,68.42,5.5081
C[C@@H](Cn1ncnn1)N=c1nc2c(c[nH]1)cc(Oc1ccc(F)cc1F)c(=O)n2C,1.89,0.967,,,,414.14,1,9,5,100.6087,115.87,1.308
C[C@@H](CNC1=NC=CC(=N1)C2=CN(N=C2C3=C(C(=CC(=C3)Cl)NS(=O)(=O)C)F)C(C)C)NC(=O)OC,2.65,0.14,,,0.346793338,539.15,3,9,9,136.0009,140.13,3.9084
C[C@@H](CO)N=C(O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12,2.28,0.008,,,,384.11,3,6,4,104.3203,112.21,2.8504
C[C@@H](CO)N1C[C@@H](C)[C@H](CN(C)C(O)=NC2CCCCC2)Oc2cc(C#Cc3cccc(F)c3)ccc2S1(=O)=O,3.97,0.005,,,,571.25,2,5,5,152.4084,102.67,4.1726
C[C@@H](CO)NC(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C,1.52,,,,,325.18,3,3,3,94.5782,68.36,1.5346
C[C@@H](CO)Nc1ncc2c(n1)CN(C(O)=N[C@H](C)c1ccc(C(F)(F)F)c(F)c1)CC2,3.26,0.013,,,,441.18,3,5,5,106.1973,93.87,3.4605
C[C@@H](CO)Nc1ncc2c(n1)CN(C(O)=N[C@H](C)c1ccc(Cl)c(Cl)c1)CC2,3.41,0.03,,,,423.12,3,5,5,111.2573,93.87,3.6094
C[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.08,,0.7,1.78101,,541.11,1,5,7,135.3596,100.98,5.0797
C[C@@H](N)[C@H](NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(O)=NO,1.04,0.081,,,,337.14,4,4,4,95.6179,107.94,1.8777
C[C@@H](N=C(O)[C@H]1CN(C2CCCCC2)CC[C@@H]1N=C(O)c1cc(-c2ccc(F)cc2F)on1)c1ccccc1,5.25,0.016,,,,536.26,2,5,7,146.2826,94.45,6.6653
C[C@@H](N=C(O)[C@H]1CN(C2CCCCC2)CC[C@@H]1N=C(O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1,4.65,0.069,,,,537.26,2,6,7,144.0776,107.34,6.0603
C[C@@H](N=C(O)N1CCc2cnc(Nc3ccnn3C)nc2C1)c1ccc(Cl)c(Cl)c1,4.09,0.01,,,,445.12,2,6,4,117.5775,91.46,4.2938
C[C@@H](N=C(O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(Cl)c(F)c1,3.69,0.095,,,,433.17,2,5,4,113.4985,82.87,3.8933
C[C@@H](N=C(O)N1CCc2cnc(Nc3cnn(C)c3)nc2C1)c1ccc(Cl)c(Cl)c1,4.09,0.018,,,,445.12,2,6,4,117.5775,91.46,4.2938
C[C@@H](N=c1[nH]c2c(cnn2C(C)(C)C)c(=O)n1Cc1ccc(F)cc1)c1ccc(Cl)cc1,5.36,0.001,,,,453.17,1,5,4,124.2717,67.97,4.7838
C[C@@H](N=c1nc(O)c2cnn(C3CCCC3)c2[nH]1)C(=O)N1CC[C@H](F)C1,1.61,0.24,,,,362.19,2,6,3,92.1665,99.4,1.4397
C[C@@H](NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)O,2.51,0.973,,,,326.14,2,3,3,89.843,62.22,2.5097
C[C@@H](NC(=O)c1ccc(C#N)cc1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12,4.2,0.06,,,,406.16,1,4,4,106.4752,70.71,4.20178
C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)c1cccc(Cl)c1,4.96,0.029,,,,437.13,1,3,4,117.9677,62.3,4.9581
C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)OC1CC1,3.76,0.094,,,,383.16,1,4,4,101.6882,71.53,3.7633
C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1ccnc(C(F)(F)F)n1,4.6,0.05,,,,445.15,1,5,4,108.8792,71.01,4.6048
C[C@@H](Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,4.3,0.06,12,30.5316,,473.15,1,6,5,126.9812,75.02,4.297
C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,3.78,0.19,4,10.1772,,457.18,1,6,5,121.9292,75.02,3.7827
C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.68,0.12,11,27.9873,,457.19,1,7,5,120.9072,79.18,2.6842
C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCN(C)CC2)cn2c(=O)cc(N3CCOCC3)nc12,2.37,,6,15.2658,,512.23,1,8,5,136.2902,82.42,2.37
C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCOCC2)cn2c(=O)cc(N3CCOCC3)nc12,2.45,,6,15.2658,,499.2,1,8,5,129.6122,88.41,2.4548
C[C@@H](Nc1cc(F)cc(F)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,3.92,0.27,,,,475.17,1,6,5,121.8872,75.02,3.9218
C[C@@H](Nc1ccc(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,3.78,0.27,,,,457.18,1,6,5,121.9292,75.02,3.7827
C[C@@H](Nc1cccc(Cl)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,4.3,0.15,,,,473.15,1,6,5,126.9812,75.02,4.297
C[C@@H](Nc1nc(-c2cccc(C(=O)O)c2)cnc1N)c1ccccc1,3.6,0.01,,,,334.14,3,5,5,97.3194,101.13,3.5971
C[C@@H](NCC(CN[C@H](/C(=N/O)/C)C)(C)C)/C(=N/O)/C,0.91,,,,,272.22,4,6,8,78.5014,89.24,1.669
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C[C@@H](OC(=O)N1CCC(OC2CCC(Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1)C(F)(F)F,3.14,0.025,,,,495.17,0,8,6,109.4918,107.92,3.1385
C[C@@H](Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,3.75,,7,17.8101,,458.17,0,6,5,118.9345,72.22,3.7496
C[C@@H](Oc1cc(-n2cnc3ccc(OC[C@H](O)CN4CCCC4)cc32)sc1C(N)=O)c1ccccc1Cl,4.81,0.038,,,,540.16,2,8,10,145.1357,102.84,4.8148
C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,5.82,0.052,,,,544.18,1,7,7,139.0989,82.61,5.8177
C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl,5.45,0.085,,,,510.15,1,7,7,139.1069,82.61,5.4523
C[C@@H](Oc1cc(-n2cnc3ccc(OC4CCNCC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,5.48,0.034,,,,530.16,2,7,7,134.4716,91.4,5.4755
C[C@@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,6.07,0.023,,,,558.19,1,7,8,143.6679,82.61,6.0653
C[C@@H](Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl,5.7,0.021,,,,524.16,1,7,8,143.6759,82.61,5.6999
C[C@@H](Oc1cc(-n2cnc3ccc(OCCCN(C)C)cc32)sc1C(N)=O)c1ccccc1Cl,5.31,0.026,,,,498.15,1,7,10,136.6259,82.61,5.3098
C[C@@H](Oc1cc2c(cc1Cl)N(CCC(=O)O)C(=O)CO2)c1ccccn1.NC(CO)(CO)CO,3.08,0.075,,,,497.16,5,9,9,123.0086,175.67,0.7359
C[C@@H](Oc1cc2cnn(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO,3.7,0.099,,,,466.16,5,9,9,118.4516,163.95,1.3602
C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccc(Cl)cn1.NC(CO)(CO)CO,3.91,0.01,,,,517.1,5,10,9,124.2026,181.27,1.5718
C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1cccnn1,2.65,0.319,,,,363.06,1,7,6,88.8118,107.45,2.6526
C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccc(Cl)cn1.NC(CO)(CO)CO,4.69,0.002,,,,501.11,5,9,9,121.4416,172.16,2.3476
C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO,4.03,0.022,,,,467.15,5,9,9,116.4316,172.16,1.6942
C[C@@H](OC1CCC2(CC1)COC(C)(C)C2)c1nc(-c2cc(F)c(CS(C)(=O)=O)c(F)c2)no1,4.76,0.035,,,,484.18,0,7,6,117.0348,91.52,4.7649
C[C@@H](Oc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)=N2)C(=N)O,2.46,0.002,,,,514.13,4,8,7,130.5778,154.07,3.31907
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N(C)C,4.02,0.87,,,,467.21,1,8,7,134.6767,98.06,4.0219
C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N1CCOCC1,3.85,0.78,33,83.9619,,515.17,1,10,7,141.2587,107.29,3.854
C[C@@H](Oc1ccccc1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12,1.74,0.26,,,,452.21,1,8,7,124.0253,96.61,1.7354
C[C@@H]\1C/C(=C/C[C@@H]2C[C@@H](C[C@@]3(O2)C/C(=N/OC)/[C@@H]([C@H](O3)/C(=C/C(C)C)/C)C)OC(=O)[C@@H]4C=C([C@H]([C@@H]5[C@]4(/C(=C/C=C1)/CO5)O)O)C)/C,5.81,,,,,639.38,2,9,3,175.7326,116.04,5.7289
C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N(CC(=O)N([C@H](C(=O)O1)C(C)C)C)C)C(C)C)NC(=O)C3=C4C(=C(C=C3)C)OC5=C(C(=O)C(=C(C5=N4)C(=O)N[C@H]6[C@H](OC(=O)[C@@H](N(C(=O)CN(C(=O)[C@@H]7CCCN7C(=O)[C@H](NC6=O)C(C)C)C)C)C(C)C)C)N)C,2.41,,,,,1254.63,5,18,8,325.4772,359.98,0.72564
C[C@@H]1[C@@H](C[C@@H](C(=O)N1CC(F)(F)F)NC(=O)C2=CC3=C(C[C@@]4(C3)C5=C(NC4=O)N=CC=C5)N=C2)C6=C(C=CC(=C6F)F)F,3.5,0.047,,,42.76692827,603.17,2,5,4,138.3479,104.29,3.9479
C[C@@H]1[C@@H](C[C@@H](C(=O)N1CC(F)(F)F)NC(=O)C2=CC3=C(C[C@@]4(C3)C5=C(NC4=O)N=CC=C5)N=C2)C6=CC=CC=C6,3.07,0.13,,,,549.2,2,5,4,138.4739,104.29,3.5306
C[C@@H]1[C@@H](OC(=N1)N)C2=CC=CC=C2,0.23,,,,,176.09,1,3,1,51.3524,47.61,1.4611
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)N(C)C)C(=O)O)[C@@H](C)O,0.73,0.87,,,1.91784688,383.15,3,6,5,96.1113,110.18,-0.308
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)C(=O)NC4=CC=CC(=C4)C(=O)O)C(=O)O)[C@@H](C)O,1.11,0.1,,,3.039112051,475.14,5,7,7,119.4483,156.27,0.9407
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1S[C@H]3C[C@H](NC3)CNS(=O)(=O)N)C(=O)O)[C@@H](C)O,-0.84,0.92,,,1.460364106,420.11,5,7,7,98.5272,162.06,-1.6031
C[C@@H]1[C@@H]2[C@H](C(=O)N2C(=C1SC3CN4C=NC=[N+]4C3)C(=O)[O-])[C@@H](C)O,0.27,0.92,,,1.073145604,350.1,1,7,4,80.8028,102.37,-1.895
C[C@@H]1[C@@H]2CC3=C([C@]1(CCN2CC4CC4)C)C=C(C=C3)O,3.76868,,,,,271.19,1,2,2,81.0288,23.47,3.3264
C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)C[C@]12N=C(O)[C@H]1C[C@@H]1C#N,0.65,0.0037,,,,426.19,3,9,7,109.4573,135.48,1.48898
C[C@@H]1[C@@H]2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)C[C@]12N=C(O)C1CC1,0.9,0.0031,,,,401.2,3,8,7,104.9713,111.69,1.7393
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C[C@@H]1CC[C@@H]2[C@]13CC[C@@]([C@H](C3)C2(C)C)(C)O,4.16484,,,,,222.2,1,1,0,66.0668,20.23,3.6098
C[C@@H]1CC[C@@H]2[C@]13CC=C(C(C3)C2(C)C)C,4.92,,,,,204.19,0,0,0,64.583,0,4.415
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C)C(C)C,4.00163,,,,,198.16,0,2,2,56.897,26.3,3.0103
C[C@@H]1CC[C@H]([C@@H](C1)OC(=O)C2=CC=CC=C2O)C(C)C,4.6,,,,,276.17,1,3,3,78.6533,46.53,4.0098
C[C@@H]1CC[C@H](C2=C(C[C@H]([C@H]12)O)C)/C=C(\C)/C(=O)O,2.93,,,,,250.16,2,2,2,70.0946,57.53,2.7607
C[C@@H]1CC[C@H](C2=C(CC[C@H]12)C)/C=C(\C)/C(=O)O,4.42,,,,,234.16,1,1,2,68.7048,37.3,3.7899
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC(=O)CCC(=O)O)C,2.33,0.25,,,5922.5,384.18,1,7,4,89.7898,100.52,2.6024
C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C)OC)C,3.53,,,,,298.18,0,5,1,73.837,46.15,2.8408
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC,3.09,0.08,50.12,127.520316,14.53972755,913.56,3,13,6,245.1374,195.43,6.1806
C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)OCCO)C)/C)O)OC)C)C)/C)OC,3.82,0.26,,,,957.58,3,14,9,255.9564,204.66,6.1972
C[C@@H]1CC2(C3C(O3)(C(O2)O)C)OC4C1[C@]5(CC[C@@]67C[C@@]68CCC(C([C@@H]8CC=C7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C,2.71,,,,,616.36,4,9,2,156.6312,130.37,3.4071
C[C@@H]1CC2=C(C=C(C(=C2C(=O)O1)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)Cl,4.74,0.0002,,,,403.08,3,5,5,100.7343,112.93,2.5727
C[C@@H]1CC2=C(CCC(=O)C2)[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C#C)O,3.07,0.04,,,,312.21,1,2,0,90.4928,37.3,3.8826
C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@@H]3[C@@H]1[C@@H]4CC[C@]([C@]4(CC3)C)(C)O,3.19,,,,,302.22,1,2,0,87.2638,37.3,4.1252
C[C@@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@@]1(C)O)OC)OC)OC)OC)OCO3,1.68,,,,,416.18,1,7,4,111.4048,75.61,3.6024
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F,5.8,0.0028,,,,456.2,2,2,5,122.8395,56.33,5.8021
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@](C)(c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F,5.98,0.0005,,,,517.27,1,3,8,137.5697,31.5,5.9844
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F,5.63,0.0026,,,,442.19,2,2,5,118.2285,56.33,5.628
C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F,5.81,0.0023,,,,503.26,1,3,8,132.9587,31.5,5.8103
C[C@@H]1Cc2c(c(F)cc3n[nH]cc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,4.45,0.19,,,,494.22,2,5,7,122.5014,60.08,4.451
C[C@@H]1Cc2c(cc(F)c3[nH]ncc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,4.45,0.14,,,,494.22,2,5,7,122.5014,60.08,4.451
C[C@@H]1Cc2c(ccc3[nH]ccc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,4.92,0.073,,,,475.24,2,4,7,124.7484,47.19,4.9169
C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@@H](c2ccc(NC3CN(CCCF)C3)c(F)n2)N1CC(F)(F)F,4.59,0.068,,,,512.21,2,5,7,122.4594,60.08,4.5901
C[C@@H]1Cc2c(ccc3[nH]nc(F)c23)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)F,4.59,0.054,,,,512.21,2,5,7,122.4594,60.08,4.5901
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F,5.2,0.0033,,,,457.2,2,3,5,120.6345,69.22,5.1971
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@](C)(c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F,5.1,0.0027,,,,461.17,2,3,5,116.0685,69.22,5.1042
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@](C)(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F,4.19,0.1,,,,472.26,2,5,8,127.1034,60.08,4.1888
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F,5.02,0.0058,,,,443.18,2,3,5,116.0235,69.22,5.023
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(F)F,4.93,0.011,,,,447.16,2,3,5,111.4575,69.22,4.9301
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F,5.21,0.008,,,,504.25,1,4,8,130.7537,44.39,5.2053
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1CC(C)(C)F,4.74,0.0087,,,,407.2,2,3,5,116.1075,69.22,4.7448
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(N(C)[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F,4.73,0.057,,,,504.26,1,5,7,131.9407,51.29,4.7263
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(N(C)C3CN(CCCF)C3)cn2)N1CC(F)(F)F,4.34,0.15,,,,490.25,1,5,7,127.3237,51.29,4.3362
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(N[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F,4.7,0.18,,,,490.25,2,5,7,127.1604,60.08,4.702
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(NC3CN(CCCF)C3)c(F)n2)N1CC(F)(F)F,4.45,0.16,,,,494.22,2,5,7,122.5014,60.08,4.451
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(C)(C)F,4.5,0.1,,,,468.28,2,5,8,131.6754,60.08,4.4977
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(C)(F)F,4.4,0.24,,,,472.26,2,5,8,127.1094,60.08,4.4048
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)CO,3.38,0.64,,,,488.25,3,6,9,128.5212,80.31,3.3772
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,4.31,0.23,,,,476.23,2,5,7,122.5434,60.08,4.3119
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F,4.01,0.4,,,,458.24,2,5,8,122.4924,60.08,4.0147
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC1(F)CC1,4.25,0.26,,,,466.27,2,5,8,129.5614,60.08,4.2517
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(NCCNCCCF)cn2)N1CC(F)(F)F,4.22,0.16,,,,464.23,3,5,9,120.0521,68.87,4.2173
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(O[C@H]3CCN(CCCF)C3)cn2)N1CC(F)(F)F,4.67,0.15,,,,491.23,1,5,7,124.1657,57.28,4.6689
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cn2)N1CC(F)(F)F,4.14,0.22,,,,477.22,1,5,7,119.5007,57.28,4.1363
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cn2)N1CC(F)F,3.84,0.49,,,,459.22,1,5,8,119.4497,57.28,3.8391
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(OCCN3CC(CF)C3)cn2)N1CC1(F)CC1,4.08,0.34,,,,467.25,1,5,8,126.5187,57.28,4.0761
C[C@@H]1Cc2c(ccc3n[nH]cc23)[C@@H](c2ncc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)F,4.45,0.16,,,,494.22,2,5,7,122.5014,60.08,4.451
C[C@@H]1Cc2cc(O)ccc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F,4.85,0.023,78,198.4554,,419.17,2,3,5,108.0366,60.77,4.8523
C[C@@H]1Cc2cc(O)ccc2[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1c1ccc(OC(F)(F)F)cc1,5.93,0.009,9,22.8987,,469.15,2,4,5,121.8316,70,5.9292
C[C@@H]1CCC(=C(C)C)C(=O)C1,3.08,,,,,152.12,0,1,0,46.396,17.07,2.7119
C[C@@H]1CCC(O)=NCC(C(O)=NCCS(=O)(=O)O)N=C(O)CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@@H](O)C[C@@H]5C[C@@H](CC[C@]5(C)[C@H]4CC[C@@]32C)OCc2cn(nn2)[C@@H]2CC[C@@]3(C)[C@H](C[C@H](O)[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@H]13)C2,,0.01,,,,1022.65,6,11,4,277.7746,232.54,9.9359
C[C@@H]1CCC[C@@H](N1CC2=CC=C(C=C2)C[C@H](C(=O)N(C)C(C)C)NC(=O)C[C@H](C3=CC4=C(C=C3)OCO4)NS(=O)(=O)C5=CC6=C(C=C5)C=C(C=C6)OC)C.Cl,5.52,,,,,792.33,2,8,14,216.2932,126.51,6.7658
C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C,5.27,,,,,204.19,0,0,1,66.743,0,4.7252
C[C@@H]1CCCN1CCCOc1ccc(C2=NN=C(O)C(C)(C)C2)cc1,3.19,0.74,,,,343.23,1,4,6,101.8218,57.42,4.0303
C[C@@H]1CCCN1CCCOc1ccc(-c2ccc(O)nn2)cc1.Cl,2.69,0.56,,,,349.16,1,5,6,96.7618,58.48,3.5242
C[C@@H]1CCCN1CCCOc1ccc(-c2cnn(-c3ccccn3)c(=O)c2)cc1,3.55,0.56,,,,390.21,0,6,7,113.446,60.25,3.5477
C[C@@H]1CCCN1CCCOc1ccc(-c2cnnc(O)c2)cc1,2.69,0.8,,,,313.18,1,5,6,89.5138,58.48,3.1024
C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NC[C@@H](C3)C,-0.82,0.46,,,,508.25,5,6,9,133.3548,180.21,0.7029
C[C@@H]1CCN([C@H](C1)C(=O)O)C(=O)[C@H](CCCN=C(N)N)NS(=O)(=O)C2=CC=CC3=C2NC[C@@H](C3)C.O,1.2422,,,,,526.26,5,6,9,136.9686,211.71,-0.1218
C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N,0.89,0.6,,,,312.17,1,5,3,86.6707,88.91,1.54478
C[C@@H]1CCN(CCN1C(=O)C2=C(C=CC(=C2)C)N3N=CC=N3)C4=NC5=C(O4)C=CC(=C5)Cl,3.37,0.05,,,,450.16,0,7,3,122.4435,80.29,4.11132
C[C@@H]1CCn2cnnc2-c2cccc(n2)N=C(O)c2ccccc2OC1,3.01,0.012,,,,349.15,1,6,0,97.7968,85.42,3.395
C[C@@H]1CCO[C@@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O,2.2,0.18,,,7.603084604,419.13,2,6,3,99.8835,100.87,1.3528
C[C@@H]1CCO[C@H]2Cn3cc(C(O)=NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N21.[Na+],1.35,0.007,,,,441.11,1,6,3,99.3643,107.19,-1.7004
C[C@@H]1CCOc2cc(F)c(-c3cnn(CCN(C)C)c3)cc2C(O)=Nc2cccc(n2)-c2nncn2C1,3.58,0.015,,,,504.24,1,9,4,137.5298,106.48,3.9592
C[C@@H]1CCOc2cc(F)ccc2C(O)=Nc2cccc(n2)-c2nncn2C1,3.15,0.003,,,,367.14,1,6,0,97.7548,85.42,3.5341
C[C@@H]1CN(C[C@@H](C1(C2=CC=CC=C2)O)C)C(=O)[C@@H]3CN(C[C@H]3C4=C(C=C(C=C4)F)F)C(C)(C)C,,,25.12,63.912816,,470.27,1,3,3,129.1618,43.78,4.7809
C[C@@H]1CN(C[C@@H](N1)C)C(=O)N[C@H](CC2=CC=C(C=C2)F)C(=O)N3CCC(CC3)(C4CCCCC4)C(=O)NC(C)(C)C,,,10.72,27.274896,,571.39,3,4,6,158.7741,93.78,4.2324
C[C@@H]1CN(C[C@@H](N1)C)C2=C(C3=C(C(=C2F)F)C(=O)C(=CN3C4CC4)C(=O)O)F,1.36,,,,,395.15,2,5,3,97.585,74.57,2.6385
C[C@@H]1CN(C[C@@H](N1)C)CCCN2C3=CC=CC=C3C4=CC=CC=C42.Cl.Cl,3.96,,,,,393.17,1,3,4,117.0567,20.2,4.7104
C[C@@H]1CN(C[C@@H](N1C2=NC(=NC=C2)[C@@H](C)O)C)C3=NC(=NC(=N3)C)C,2.51,,,,,343.21,1,8,3,95.5828,91.16,1.43534
C[C@@H]1CN(C[C@@H](O1)C)CC(C)CC2=CC=C(C=C2)C(C)(C)C,4.93,,,,,303.26,0,2,4,94.459,12.47,4.2719
C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN(C)c4cc(F)cc(F)c4)c3o2)CCO1,3.63,,5,12.7215,,471.2,0,6,5,126.5935,66.23,3.6345
C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5c(F)cc(F)cc54)c3o2)CCO1,3.4,,8,20.3544,,499.19,0,7,4,131.0315,75.46,3.3971
C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5ccc(F)cc54)c3o2)CCO1,3.26,,15,38.1645,,481.2,0,7,4,131.0735,75.46,3.258
C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N4CCOCC4)cc(CN4CCOc5ccc(F)cc54)c3o2)CCO1,3.03,,4,10.1772,,523.21,0,8,4,139.7785,84.69,3.0286
C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1,2.4,0.01,,,,543.23,2,8,5,140.3218,115.73,2.4037
C[C@@H]1CN(c2ccc3c(n2)N=C(O)CO3)[C@H](c2ccccc2)CO1,2.38,0.15,,,,325.14,1,5,2,91.3988,67.18,3.0284
C[C@@H]1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3n2)CCO1,6.31,0.039,,,,496.18,2,6,5,144.9174,78.96,6.309
C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1,2.86,0.006,,,,530.14,0,10,7,119.6328,114.55,2.8562
C[C@@H]1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccncc2C#N)cn1,2.44,0.01,,,,446.14,0,10,5,103.637,117.09,2.43918
C[C@@H]1CN(c2noc(C(F)(F)F)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1,2.44,0.007,,,,446.14,0,10,5,103.637,117.09,2.43918
C[C@@H]1CN(CCN1[C@H](COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C.C(=C\C(=O)O)\C(=O)O,4.19,,,,,649.31,2,8,8,163.2621,136.4,4.21254
C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)C4=CC5=C(C=C4)C(=NN5C)C,2.9,0.28,7.41,18.853263,,462.27,1,6,4,130.0077,94.26,2.8976
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C[C@H](C1=NC2=C(C=CC=N2)C(=O)N1C3=CC=C(C=C3)Cl)N(CC4CCS(=O)(=O)CC4)C(=O)CC5=CC(=C(C=C5)C(F)(F)F)F,,,5.13,13.052259,,650.14,0,7,7,156.7568,102.23,5.5491
C[C@H](c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1,3.81,0.12,,,,471.2,0,6,5,126.7095,66.23,3.807
C[C@H](c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1,3.17,0.17,,,,501.21,1,7,7,132.7383,86.46,3.1695
C[C@H](c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1,3.7,0.17,,,,527.22,1,7,5,139.8363,86.46,3.7021
C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3ccc(C(F)(F)F)cc3[nH]2)C1=O,5.9,0.002,,,,497.14,1,4,5,121.0617,75.29,5.8988
C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3ccc(-c4cc[nH]n4)cc3[nH]2)C1=O,5.27,0.04,,,,495.17,2,5,6,133.6414,103.97,5.2701
C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3ccc(-c4cccnc4)cc3[nH]2)C1=O,5.94,0.002,,,,506.18,1,5,6,139.2907,88.18,5.942
C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3ccc(Cl)cc3[nH]2)C1=O,5.53,0.002,,,,463.11,1,4,5,121.0697,75.29,5.5334
C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3ccc(N4CCOCC4)cc3[nH]2)C1=O,4.72,0.093,,,,514.2,1,6,6,139.0917,87.76,4.7166
C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3ccc(NS(C)(=O)=O)cc3[nH]2)C1=O,4.25,0.034,,,,522.14,2,6,7,134.5262,121.46,4.2515
C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cccc(C(F)(F)F)c3[nH]2)C1=O,5.9,0.002,,,,497.14,1,4,5,121.0617,75.29,5.8988
C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3cccc(NS(C)(=O)=O)c3[nH]2)C1=O,4.25,0.058,,,,522.14,2,6,7,134.5262,121.46,4.2515
C[C@H](c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccccc2)C1,2.3,0.23,,,,395.2,1,8,5,106.9238,85.53,2.7076
C[C@H](c1nnc2c(F)cc(-c3cnn(C)c3)cn12)n1ccc2ncccc2c1=O,2.59,0.478,,,,389.14,0,8,3,104.963,82.9,2.5881
C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C,5.94,,,,,416.33,3,3,6,124.0384,60.69,5.7047
C[C@H](CC1=CC(=CC=C1)CC(=O)NC23CC4CC(C2)CC(C4)C3)NC[C@@H](C5=CC(=C(C=C5)O)CO)O,,,21.9,55.72017,,492.3,5,5,10,139.3498,101.82,3.7662
C[C@H](CC1=CC2=C(C(=C1)C(=O)N)N(CC2)CCCO)NCCOC3=CC=CC=C3OCC(F)(F)F,3.4,0.05,,,31.13898276,495.23,3,6,13,127.2354,97.05,3.0711
C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.[Na+],3.49,,,,,414.27,2,4,4,106.0186,80.59,0.1472
C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C,1.65,,,,,465.31,5,5,6,123.0469,127.09,2.5649
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(C(=O)C[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CCC(=O)C4)C)C,3.1,,,,,402.24,1,4,4,107.0378,88.51,4.0733
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C,3.01,,,,,392.29,3,3,4,108.6474,77.76,4.4779
C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C,4.27,,,,,376.3,2,2,4,107.2576,57.53,5.5071
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](C[C@@H](C3=C)O)O)C,6.47,,,,118.4891266,416.33,3,3,6,124.0384,60.69,5.7047
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C,8.13,,,,,400.33,2,2,6,122.6486,40.46,6.7339
C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,7.92,,,,,402.35,2,2,5,120.5126,40.46,6.5036
C[C@H](CCCC(C)C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O,7.8,,,,,400.33,1,2,5,119.5128,37.3,6.7118
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C/C=C/3\C[C@H](C[C@@H](C3=C)O)O)C,8.15,,,,,400.33,2,2,6,122.5786,40.46,6.5898
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@H](CCC3=C)O)C,8.37,0.35,,,0.024634265,384.34,1,1,6,121.1888,20.23,7.619
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,8.26,,,,,386.35,1,1,5,119.0528,20.23,7.3887
C[C@H](CCOC(=O)C1=CC=CC=C1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C,8.49712,,,,,418.31,0,4,10,122.713,52.6,6.925
C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1,4.43,0.026,100,254.43,,383.19,2,3,6,108.0726,60.77,4.4316
C[C@H](CF)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2C[C@H]1C,4.71,0.009,170,432.531,,419.17,2,3,6,107.9886,60.77,4.7098
C[C@H](CF)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C,5.1,0.002,39,99.2277,,433.19,2,3,6,112.6056,60.77,5.0999
C[C@H](CF)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C,4.82,0.01,14,35.6202,,397.21,2,3,6,112.6896,60.77,4.8217
C[C@H](CN1C=NC2=C(N=CN=C21)N)OC[P@@](=O)(N[C@@H](C)C(=O)OC(C)C)OC3=CC=CC=C3,1.6,0.2,,,87.85038629,476.19,2,10,11,123.6516,143.48,2.9729
C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(O)O,-0.44,0.93,,,0.789239708,287.08,3,7,5,67.1935,136.38,-0.0512
C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C,1.25,0.928,,,0.512923898,519.17,1,15,13,120.0639,185.44,3.0356
C[C@H](CN1C=NC2=C(N=CN=C21)N)OCP(=O)(OCOC(=O)OC(C)C)OCOC(=O)OC(C)C.C(=CC(=O)O)C(=O)O,0.53,,,,,635.18,3,17,15,144.4755,260.04,2.7474
C[C@H](CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C.C[C@H](CN1C2=CC=CC=C2SC3=CC=CC=C31)CN(C)C.[C@@H]([C@@H](C(=O)O)O)(C(=O)O)O,4.71,,,,,746.32,4,10,11,210.7472,128.02,6.8514
C[C@H](CN1CCCC1)C(=O)C2=CC=C(C=C2)C(F)(F)F,3.29,,,,,285.13,0,2,4,70.6125,20.31,3.62
C[C@H](CN1CCOCC1)C(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N4CCCC4.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O,3.61,,,,,542.26,4,7,9,143.1862,147.84,1.4408
C[C@H](CO)C1=CC2=C(C=C1)C=C(C=C2)OC,2.78,,,,,216.12,1,2,3,66.0008,29.46,2.9442
C[C@H](CO)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(/C=C/C(=O)O)cc1,4.23,0.046,26,66.1518,,404.21,3,3,6,119.3753,76.56,4.2301
C[C@H](CO)CON=C(O)c1ncc2cncn2c1Nc1ccc(I)cc1F,2.51,0.14,,,,485.04,3,7,7,106.7543,104.27,3.0812
C[C@H](CO)N=c1cc(C(=O)O)nc(SCc2ccccc2)[nH]1,2.26,0.01,,,,319.1,3,5,6,83.6608,98.57,1.6817
C[C@H](CO)N=c1cc(C(O)=NS(C)(=O)=O)nc(SCc2ccccc2)[nH]1,1.25,0.07,,,,396.09,3,6,7,100.7111,128,1.2477
C[C@H](CO)NC1=NC(=NC2=C1C=NN2)SCC3=C(C(=CC=C3)F)F,,,17.78,45.237654,,351.1,3,6,6,87.7732,86.72,2.7161
C[C@H](CO)NC1=NC(=NC2=C1N=CC(=O)N2)SCC3=C(C(=CC=C3)F)F,2.08,0.012,23.22,59.078646,,379.09,3,7,6,94.0432,103.79,2.0763
C[C@H](CO)NC1=NC(=NC2=C1SC(=N2)N)SCC3=C(C(=CC=C3)F)F,3.03,0.026,7.59,19.311237,,383.07,3,8,6,95.7119,96.95,3.0317
C[C@H](CO)NC1=NC(=NC2=C1SC(=N2)N)SCC3=CC=CC=C3F,,,5.75,14.629725,,365.08,3,8,6,95.7539,96.95,2.8926
C[C@H](CO)NC1=NC(=NC2=C1SC(=O)N2)SCC3=C(C(=CC=C3)Cl)F,3.26,0.0008,19.91,50.657013,,400.02,3,7,6,99.1772,90.9,3.2571
C[C@H](CO)NC1=NC(=NC2=C1SC(=O)N2)SCC3=CC=CC=C3,2.46,0.0027,19.45,49.486635,,348.07,3,7,6,94.2092,90.9,2.4646
C[C@H](CO)NC1=NC(=NC2=C1SC(=O)N2)SCC3=CC=CC=C3F,2.6,0.0016,30.12,76.634316,,366.06,3,7,6,94.1672,90.9,2.6037
C[C@H](CO)NC1=NC(=NC2=C1SC(=O)N2)SCC3=CC=CO3,2.06,0.018,27.3,69.45939,,338.05,3,8,6,86.4752,104.04,2.0576
C[C@H](CO)Nc1cc(NS(=O)(=O)c2cn(C)cn2)nc(SCc2cccc(Cl)c2F)n1,2.89,0.019,,,,486.07,3,9,9,117.19,122.03,2.8884
C[C@H](CO)Nc1cc(NS(=O)(=O)c2cn(C)cn2)nc(SCc2cccc(F)c2F)n1,2.37,0.021,,,,470.1,3,9,9,112.138,122.03,2.3741
C[C@H](CO)Nc1cc(NS(=O)(=O)N(C)C)nc(SCc2ccccc2)n1,1.78,0.019,,,,397.12,3,7,9,104.435,107.45,1.7799
C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(Cl)c2F)n1,2.72,,2.4,6.10632,,461.08,3,7,9,111.906,107.45,2.7165
C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1,2.2,0.01,3.1,7.88733,,445.11,3,7,9,106.854,107.45,2.2022
C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCCC2)nc(SCc2cccc(F)c2F)n1,2.59,0.006,12,30.5316,,459.12,3,7,9,111.471,107.45,2.5923
C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCCCC2)nc(SCc2cccc(F)c2F)n1,2.98,0.014,30,76.329,,473.14,3,7,9,116.088,107.45,2.9824
C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCNCC2)nc(SCc2cccc(Cl)c2F)n1,1.92,0.037,,,,490.1,4,8,9,120.1587,119.48,1.916
C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(Cl)c2F)n1,2.34,0.015,8,20.3544,,491.09,3,8,9,118.108,116.68,2.343
C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(F)c2F)n1,1.83,0.03,4.6,11.70378,,475.12,3,8,9,113.056,116.68,1.8287
C[C@H](CO)Nc1cc(NS(C)(=O)=O)nc(SCc2ccccc2)n1,1.93,0.019,,,,368.1,3,7,8,96.672,104.21,1.9331
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)[nH]c2nc(=N)[nH]c1-2,2.3,0.023,,,,366.11,5,6,6,89.2996,113.47,2.08027
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)[nH]c2nc(=N)cnc1-2,2.37,0.052,,,,378.11,4,7,6,92.7439,110.57,2.14717
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)[nH]c2nc(=O)c(C#N)cc1-2,2.55,0.017,,,,403.09,3,7,6,100.0792,114.69,2.50458
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NS(C)(=O)=O)sc12,2.82,0.011,,,,461.05,3,9,8,109.766,117.1,2.821
C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(O)sc12,2.74,0.00295,15,38.1645,,384.05,3,8,6,92.9643,91.16,3.1551
C[C@H](CO)Nc1nc(SCc2ccccc2)[nH]c2nc(=N)sc1-2,2.75,0.055,,,,347.09,4,7,6,92.9099,97.68,2.53547
C[C@H](CO)Nc1nc(SCc2ccco2)[nH]c2nc(=N)sc1-2,2.35,0.12,,,,337.07,4,8,6,85.1759,110.82,2.12847
C[C@H](CS(C)(=O)=O)N=c1[nH][nH]c2nc(Oc3ccc(F)cc3F)ncc12,,0.187,,,,383.09,2,6,5,89.4072,113.09,1.6903
C[C@H](CS(C)(=O)=O)N=c1nc2c(c[nH]1)cc(Oc1ccc(F)cc1F)c(=O)n2C,2.24,0.96,,,,424.1,1,7,5,102.5025,106.41,1.6659
C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,0.34,0.73,57.11,145.304973,13.5805385,217.08,2,3,3,55.3878,57.61,0.6279
C[C@H](CSC(=O)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)O,2.16,,,,,406.16,2,5,8,106.7505,103.78,1.7053
C[C@H](N)[C@@H]1CCN(c2c(F)cc3cc(C(=O)O)c(=O)n4c3c2OC[C@@H]4C)C1,1.97,0.8,,,,375.16,2,6,3,99.3007,97.79,1.9657
C[C@H](N)CNc1nc(-c2ccncc2)cc2cnccc12,2.45,0.42,,,,279.15,2,5,4,84.9081,76.72,2.4509
C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](N=C(O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O,1.6,0.707,,,,578.24,5,6,13,143.0025,165.55,2.4385
C[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O,2.62,0.32,,,,410.18,3,4,8,110.9043,106.94,2.0886
C[C@H](N=C(O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1,5.35,0.0001,,,,457.14,1,4,6,116.4198,59.64,6.192
C[C@H](N=C(O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1,3.24,0.011,,,,528.2,2,9,4,153.7132,128.62,3.8147
C[C@H](N=C(O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C#N,2.5,0.066,,,,297.16,2,4,4,83.8855,97.95,3.07818
C[C@H](N=C(O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O,1.72,0.116,,,,288.16,3,4,4,80.7893,94.39,2.2993
C[C@H](N=C(O)CN=C(O)c1cccc(Cl)c1)c1ccccc1,2.95,0.1,,,,316.1,2,2,5,90.4056,65.18,4.3623
C[C@H](N=C(O)CO)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(S(C)(=O)=O)cc1,3.19,0.04,,,,497.14,2,7,8,130.5604,114.01,4.0255
C[C@H](N=c1[nH]c(=N)[nH]c(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1,4.91,0.0114,,,,509.18,4,6,4,138.5585,139.08,4.16315
C[C@H](N=c1ccc2ncn(-c3cc(C4CC4)[nH]n3)c2[nH]1)c1ncc(F)cn1,3.12,0.16,,,,364.16,2,6,4,95.5094,100.43,2.5451
C[C@H](N=c1nc(C(=O)N2CCCC2)c2sccc2[nH]1)c1cccnc1,3.5,0.15,,,,353.13,1,5,3,97.3232,74.24,2.9173
C[C@H](N=S1(=O)N=C(O)c2ccccc21)c1ccccc1,2.93,0.0515,,,,286.08,1,2,2,79.3012,62.02,3.5079
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C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1,-0.68,,,,,1033.55,13,22,11,244.3023,337.86,-2.6973
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/[C@H]([C@H](/C=C/C=C/4\CO[C@H]\5[C@@]4([C@@H](C=C(/C5=N/O)C)C(=O)O3)O)C)O[C@H]6C[C@@H]([C@H]([C@@H](O6)C)O)OC)\C)O[C@@H]1C7CCCCC7,2.67,,,,,769.44,3,12,4,203.1121,154.73,6.0698
C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@@H](CN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)OC)COC,5.11,0.005,,,153.7433155,882.41,4,10,11,242.5598,193.1,7.7315
C[C@H]1Cc2[nH]nc(-c3ccccc3)c2CN1C(O)=Nc1cccc(Cl)c1,4.71,0.007,,,,366.12,2,2,2,103.9085,64.51,4.7224
C[C@H]1Cc2[nH]nc(-c3cccs3)c2CN1C(O)=Nc1cccc(Cl)c1,4.77,0.005,,,,372.08,2,3,2,101.7855,64.51,4.7839
C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cccc(C(F)(F)F)c1F,2.94,0.25,,,,424.11,0,6,2,91.3485,76.8,2.9413
C[C@H]1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1F,2.34,0.53,,,,425.1,0,7,2,89.1435,89.69,2.3363
C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](OC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C,3.79,0.22,,,,507.27,2,8,2,135.8746,109.25,4.47752
C[C@H]1CCC[C@@H](CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O,3.19,,,,,322.18,3,5,0,86.6789,86.99,3.2908
C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1,3.75,,209,531.7587,,318.15,2,5,0,86.3921,83.83,3.5796
C[C@H]1CCCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)N[C@@H](C)C(F)(F)F)c(Cl)c1Cl,4.86,0.009,,,,644.09,3,7,8,146.389,128.7,4.8613
C[C@H]1CCCCO[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@H](C)CN([C@@H](C)CN(C)C)C(=O)c2cc(NC(O)=Nc3ccccc3)ccc2O1,6.16,0.01,,,,711.35,2,7,9,194.3438,124.01,6.1688
C[C@H]1CCCn2cnnc2-c2cccc(n2)N=C(O)c2ccccc2O1,3.15,0.031,,,,349.15,1,6,0,97.8448,85.42,3.5375
C[C@H]1CCCOc2cc(F)ccc2C(O)=Nc2cccc(n2)-c2nncn21,3.47,0.037,,,,367.14,1,6,0,97.9188,85.42,3.8491
C[C@H]1CCCOc2nn(C)cc2C(O)=Nc2cccc(n2)-c2nncn21,2.06,29,,,,353.16,1,8,0,94.7268,103.24,2.4435
C[C@H]1CCN1c1nc(N2C[C@H]3C(CC(=O)O)[C@H]3C2)cc(C(F)(F)F)n1,2.25,0.08,,,,356.15,1,5,4,83.3948,69.56,2.2509
C[C@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H](C)C1(O)c1ccc(F)cc1.Cl,4.92,0.07,,,,524.24,1,3,3,136.3678,43.78,5.3418
C[C@H]1CN(C(=O)[C@@H]2CN(C(C)(C)C)C[C@H]2c2ccc(F)cc2F)C[C@@H](C)C1(O)c1ccccc1.Cl,4.78,0.13,,,,506.25,1,3,3,136.4098,43.78,5.2027
C[C@H]1CN(C(=O)CC[C@@]2(C)N=C(O)N=C2O)CCN1c1ccc(Cl)c(Cl)c1,2.41,0.18,,,,412.11,2,4,4,107.6166,88.73,3.4535
C[C@H]1CN(C(=O)CC[C@@]2(C3CC3)N=C(O)N=C2O)CCN1c1cc(F)cc(F)c1,1.77,0.07,,,,406.18,2,4,5,104.5626,88.73,2.815
C[C@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc([C@@H](C)Nc4cc(F)cc(F)c4)c3o2)CCO1,4.17,0.14,,,,471.2,1,6,5,126.5242,75.02,4.1712
C[C@H]1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc(O)c4c(n3)N(C)CCC4)CC2)C[C@@H](C)O1,2.42,0.003,,,,510.28,1,8,2,140.4448,85.27,2.8319
C[C@H]1CN(CC[C@@]1(C)C2=CC(=CC=C2)O)C[C@H](CC3=CC=CC=C3)C(=O)NCC(=O)O,3.47,0.2,,,18.39780325,424.24,3,4,8,119.9613,89.87,3.0514
C[C@H]1CN(Cc2cc(Cl)cc(N=C(O)CC(CCC(=O)O)c3ccccc3)c2Cl)CCN1C(=O)C1CCCC1,6.19,0.003,,,,573.22,2,4,10,155.2656,93.44,6.843
C[C@H]1CN(Cc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)C[C@@H](C)O1,3.81,0.01,,,,399.14,1,5,4,108.8179,68.45,3.8105
C[C@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(N=C(O)c5cc6ccccn6n5)CC4)c3)cc2)C[C@@H](C)N1,5.98,0.045,,,,675.33,3,8,9,191.3517,116.38,6.5557
C[C@H]1CN(CCN1C(=O)CC2=CC=C(C=C2)Cl)CC3=C(C=CC(=C3)Cl)CC(=O)O,,,13.5,34.34805,,434.12,1,3,6,114.3998,60.85,3.8959
C[C@H]1CN(CCN1C(=O)CC2=CC=C(C=C2)Cl)CC3=C(C=CC(=C3)Cl)O[C@@H](C)C(=O)O,,,4.7,11.95821,,464.13,1,4,7,120.7858,70.08,4.1207
C[C@H]1CN(CCN1C2=NC(=O)N(C3=NC(=C(C=C32)F)C4=C(C=CC=C4F)O)C5=C(C=CN=C5C(C)C)C)C(=O)C=C,4.48,0.09,,,28.18458706,560.23,1,8,5,152.3578,104.45,4.48142
C[C@H]1CN(CCN1S(=O)(=O)CC2=CC=CC=C2)CC3=C(C=CC(=C3)Cl)CC(=O)O,,,8.7,22.13541,,436.12,1,4,7,113.3026,77.92,3.0032
C[C@H]1Cn2c(nnc2C(C)(F)F)CN1C(=O)c1cccc(C(F)(F)c2nnc(O)c3ccccc23)c1,3.81,0.089,1.2,3.05316,,500.16,1,7,4,119.5663,97.03,4.2232
C[C@H]1Cn2c(nnc2-c2cc(F)ccn2)CN1C(=O)c1cccc(Cl)c1Cl,3.83,0.254,,,,405.06,0,5,2,99.0085,63.91,3.8305
C[C@H]1Cn2c(nnc2-c2cc[nH]n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl,3.38,0.08,,,,410.09,1,5,3,93.3932,79.7,3.3849
C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl,4.8,0.131,,,,438.09,0,4,2,101.2055,51.02,4.8009
C[C@H]1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(Cl)c1Cl,4.44,0.115,,,,404.06,0,4,2,101.2135,51.02,4.4355
C[C@H]1Cn2c(nnc2-c2ccccn2)CN1C(=O)c1cccc(Cl)c1Cl,3.69,0.51,,,,387.07,0,5,2,99.0505,63.91,3.6914
C[C@H]1Cn2c(nnc2-c2cccnc2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl,4.06,0.22,,,,421.09,0,5,3,99.0425,63.91,4.0568
C[C@H]1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl,3.45,0.13,,,,422.09,0,6,3,96.8375,76.8,3.4518
C[C@H]1Cn2c(nnc2-c2cnccn2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl,3.45,0.302,,,,422.09,0,6,2,96.8375,76.8,3.4518
C[C@H]1Cn2c(nnc2-c2ncccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl,3.45,0.21,,,,422.09,0,6,3,96.8375,76.8,3.4518
C[C@H]1CNCCC2=C1C=C(C=C2)Cl,2.49,0.3,,,,195.08,1,1,0,56.4407,12.03,2.5892
C[C@H]1CNCCCN1S(=O)(=O)C2=CC=CC3=CN=CC(=C32)F,0.88,0.424,,,,323.11,1,4,2,82.5415,62.3,1.7464
C[C@H]1CO[C@@H]2Cn3cc(C(O)=NCc4ccc(F)nc4F)c(=O)c(O)c3C(=O)N12,0.36,0.001,,,,406.11,2,7,3,94.7611,117.25,0.9325
C[C@H]1CO[C@@H]2Cn3cc(C(O)=NCc4ccc5nonc5c4)c(=O)c(O)c3C(=O)N12,0.22,0.001,,,,411.12,2,9,3,102.4121,143.28,0.7955
C[C@H]1CO[C@H]2N1C(=O)C3=C(C(=O)C(=CN3C2)C(=O)NCC4=C(C=C(C=C4)F)F)O,1.36,0.002,6.294,16.0138242,,405.11,2,6,3,95.2665,100.87,0.9627
C[C@H]1COC2=C3N1C=C(C(=O)C3=CC(=C2C4(CC4)N)F)C(=O)O,1.57,0.79,,,,318.1,2,5,2,80.4307,94.55,1.74
C[C@H]1COc2c(N3C[C@H]4CC(F)(F)C[C@@H](N)[C@H]4C3)c(F)cc3cc(C(=O)O)c(=O)n1c23,2.6,0.18,,,,437.16,2,6,2,106.6807,97.79,2.601
C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23,2.11,0.76,,,,387.16,2,6,3,101.8037,97.79,2.1098
C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.Cl,1.54,0.784,,,,397.12,1,6,2,102.2893,75.01,1.9658
C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2ccc(NC(O)=NC3CC3)cc2)n1,2.93,,50,127.215,,473.21,2,7,6,129.6733,117.01,3.1367
C[C@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2ccc(NC(O)=NC3CC3)cc2)n1,2.69,,37.8,96.17454,,471.19,2,7,6,127.5593,117.01,2.8907
C[C@H]1COCCN1c1nc(-c2ccc(NC(O)=NCCO)cc2)nc2c1COC2(C)C,2.25,0.28,,,,427.22,3,7,5,118.5493,112.33,2.4522
C[C@H]1COCCN1c1nc(-c2ccc(Nc3cccc(O)n3)cc2)nc2c1COC2(C)C,3.57,0.02,,,,433.21,2,8,4,122.0945,92.63,3.9782
C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4ncnc(O)c4c3)nc2n1,2.38,,176.4,448.81452,,473.22,1,10,3,132.7838,109.62,2.7908
C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)C(=O)N(C)C)N5CCOC[C@@H]5C,2.85,,4.27,10.864161,,506.26,0,9,5,142.5925,93.15,2.8524
C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=C(C=C4)OC)C(C)O)N5CCOC[C@@H]5C,3.2,,38.02,96.734286,,479.25,1,9,5,135.2088,93.07,3.2039
C[C@H]1COCCN1C2=NC(=NC3=C2C=CC(=N3)C4=CC(=CC=C4)C(=O)NCCO)N5CCOC[C@@H]5C,,,10,25.443,,492.25,2,9,6,137.442,112.94,1.8641
C[C@H]1N=C(O)c2cc(-c3cccc4c(=O)n(C)c(=NC(C)(C)C)[nH]c34)[nH]c21,2.94,0.079,,,,365.19,3,4,1,106.2232,98.53,2.9401
C[C@H]1N=C(O)c2cc(-c3cccc4c(=O)n(C5(C)CC5)c(=NC5(C)CC5)[nH]c34)[nH]c21,3.67,0.039,,,,403.2,3,4,3,116.0102,98.53,3.6661
C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CC45CC5)nc32)[C@H](O)[C@@H]1O,0.23,0.25,,,,347.16,3,9,4,86.602,128.54,0.2265
C[C@H]1O[C@@H](n2cnc3c(N)nc(OCC4CC45CC5)nc32)[C@H](O)[C@H]1Cl,1.47,0.04,,,,365.13,2,8,4,90.2362,108.31,1.473
C[C@H]1SC(=N)N[C@](C)(c2cc(N=C(O)c3cnc(OCF)cn3)ccc2F)[C@H]1F,3.18,0.083,,,,425.11,3,6,5,104.0242,103.48,3.77077
C[N@+]12CCCC[C@@H]1CCC(=C(C3=CC=CS3)C4=CC=CS4)C2.[Br-],4.87,,,,,409.05,0,2,2,97.4514,0,2.4084
C[N+](=CCl)C.[Cl-],0.49,,,,,127,0,0,0,24.0254,3.01,-2.4704
C[N+](C)(C)CC(=O)O.[Cl-],0.4,,,,,153.06,1,1,2,30.5352,37.3,-3.2188
C[N+](C)(C)CC(CC(=O)[O-])O.Cl,-0.22,,,,,197.08,1,3,4,45.7782,60.36,-1.3847
C[N+](C)(C)CC(CCl)O.[Cl-],0.3,,,,,187.05,1,1,3,39.6262,20.23,-2.7037
C[N+](C)(C)CC1CO1.[Cl-],0.24,0.518,0,,,151.08,0,1,2,32.6394,12.53,-2.9046
C[N+](C)(C)CCCC(=O)OC.[Cl-],-1.51034,,,,,195.1,0,2,4,44.1494,26.3,-2.3502
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-],2.75,,,,,416.14,0,0,11,82.7348,0,-2.4724
C[N+](C)(C)CCCl.[Cl-],0.54,,,,,157.04,0,0,2,33.6194,0,-2.0646
C[N+](C)(C)CCO.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,1.77,,,,,384.02,1,5,4,63.2938,102.61,0.7442
C[N+](C)(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)O.[I-],2.66,,,,,441.08,1,3,6,89.7412,46.53,-0.8241
C[N+](C)(C)CCOC(=O)C=C.[Cl-],0.8,,,,,193.09,0,2,4,44.0554,26.3,-2.5742
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C.[Cl-].[Cl-],0.72,,,,,360.16,0,4,9,76.9508,52.6,-5.7266
C[N+](C)(C)CCOC(=O)N.[Cl-],0.08,,,,,182.08,1,2,3,38.4348,52.32,-3.2081
C[N+](C)(C)CCOP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=NC2=O)N)O)O.[Na+],-1.3,,,,,510.09,3,14,10,99.9344,218.55,-5.8585
C[N+](C)(CC=C)CC=C.[Cl-],1.4,,,,,161.1,0,0,4,42.2364,0,-1.5612
C[N+](C)(CCCCCC[N+](C)(C)C1C2=CC=CC=C2C3=CC=CC=C13)C4C5=CC=CC=C5C6=CC=CC=C46.[Br-].[Br-],5.83,,,,,660.17,0,0,9,159.8608,0,2.2476
C[N+](C)(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)[O-],3.96,,,,,296.19,0,2,4,92.2574,26.3,3.8876
C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CS2.[I-],3.63,,,,,389.03,0,2,6,76.9354,9.23,0.4075
C[N+](CCCl)(CCCl)[O-],1.14,,,,,171.02,0,1,4,40.7254,23.06,1.4084
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)[O-].Br,0.95,,,,,399.07,1,5,4,91.4932,82.12,1.5086
C[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-],1.67,,,,,397.09,1,4,4,83.7282,59.06,-1.9333
C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCF.[Br-],3.67,,,,,477.13,1,3,6,108.8332,46.53,0.5792
C[N+]1(C)[C@H]2CC(OC(=O)C(O)(c3cccs3)c3cccs3)C[C@@H]1[C@H]1O[C@@H]21.O.[Br-],2.35,0.52,,,,489.03,1,6,4,102.71,90.56,-1.475
C[N+]1(CC(CC(=C(C2=CC=CS2)C3=CC=CS3)C1)OC)C.[Br-],3.45,,,,,399.03,0,3,3,91.9164,9.23,1.1106
C[N+]1(CC2=C(C1)C(=C(C(=C2Cl)Cl)Cl)Cl)CC[N+](C)(C)C.[Cl-].[Cl-],2.17,,,,,425.98,0,0,3,87.8408,0,-1.5254
C[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)CC1)C.COS(=O)(=O)[O-],4.21,,,,,389.17,0,4,3,106.6886,66.43,3.4517
C[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.[Br-],2.85,,,,,419.11,1,3,4,96.8392,46.53,-0.2915
C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)[O-],0.41,0.78,,,1.095807346,480.12,2,10,7,117.1475,150.04,-1.2799
C[N+]1(CCCC1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N\OC)/C4=CSC(=N4)N)SC2)C(=O)O.O.Cl.[Cl-],1.16,,,,,570.09,3,9,7,130.6381,178.71,-3.3441
C[N+]1(CCCC1)CCCCC[N+]2(CCCC2)C.[C@@H]([C@@H](C(=O)[O-])O)(C(=O)O)O.[C@@H]([C@@H](C(=O)[O-])O)(C(=O)O)O,0.72,,,,,538.27,6,10,12,123.2026,235.78,-4.2771
C[N+]1(CCCCC1)C.[Cl-],0.83,,,,,149.1,0,0,0,35.6934,0,-1.7493
C[N+]1(CCCCC1)CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N.[Br-],3.71,,,,,416.15,1,1,6,102.1118,43.09,0.4826
C[N+]1(CCCCC1COC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.COS(=O)(=O)[O-],3.61,,,,,465.18,1,7,6,118.1624,112.96,2.1876
C[N+]1(CCN(CC1)CC(C2CCCCC2)(C3=CC=CC=C3)O)C.COS(=O)(=O)[O-],4.69,,,,,428.23,1,6,5,111.9024,89.9,1.9395
C[N+]1(CCOCC1)[O-],-0.15,,,,,117.08,0,2,0,30.1044,32.29,-0.039
C[N+]1=C2C(=C3C=CC4=C(C3=C1)OCO4)C=CC5=CC6=C(C=C52)OCO6,3.15,,,,,332.09,0,4,0,92.382,40.8,3.4281
C[N+]1=CC=C(C=C1)C2=CC=[N+](C=C2)C,3.24166,,,,,186.11,0,0,1,54.23,7.76,1.0026
C[N+]1=CN(C=C1)CC=C.[Cl-],1.32,,,,,158.06,0,1,2,35.805,8.81,-2.4974
C[N+]1=CN(C=C1)CC2=CC=CC=C2.[Cl-],2.28,,,,,208.08,0,1,2,51.152,8.81,-1.6351
C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2,4,0.27,,,,330.24,0,2,3,95.3644,26.3,3.9953
C[N+]12CCC(CC1)C(C2)OC(=O)C(C3=CC=CC=C3)(C4=CC=CC=C4)O.[Br-],2.74,,,,,431.11,1,3,4,99.2722,46.53,-0.2915
C[NH+](C)CCC(C1=CC=CC=C1)C2=CC=CC=[NH+]2.C(=C\C(=O)[O-])\C(=O)[O-],3.29,,,,,356.17,1,4,7,92.7314,98.84,-1.7904
C[S+](C)CCC(C(=O)O)N.[Cl-],-0.35,,,,,199.04,2,2,4,44.3082,63.32,-3.3297
C[S+](CC[C@@H](C(=O)O)N)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Cl-],0.04,,,,,434.11,5,10,7,98.9102,182.63,-4.9182
C[Si](C)(C=C)Cl,2.84,,,,,120.02,0,0,1,33.532,0,2.1555
C[Si](C)(C=C)O[Si](C)(C)C=C,4.84,,,,,186.09,0,1,4,56.443,9.23,2.8636
C[Si](C)O[Si](C)(C)O[Si](C)(C)O[Si](C)C,6.9,,,,,280.08,0,3,6,73.183,27.69,2.942
C[Si](C)O[Si](C)C,2.46,,,,,132.04,0,1,2,36.049,9.23,1.5052
C[Si](C1=CC=CC=C1)(C2=CC=CC=C2)Cl,4.57,,,,,232.05,0,0,2,69.623,0,2.6149
C[Si](CCl)(Cl)Cl,2.48859,,,,,161.92,0,0,1,34.044,0,2.314
C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,3.7,0.02893,6.959,17.7057837,,315.1,0,3,4,83.708,30.71,1.9885
C[Si](NC1CCCCC1)(NC2CCCCC2)NC3CCCCC3,5.06,,,,,337.29,3,3,6,101.6441,36.09,4.322
C[Si](O[Si](C)(C)C)O[Si](C)(C)C,6.27,,,,,221.08,0,2,4,60.48,18.46,2.8074
C[Si]1(N[Si](N[Si](N[Si](N1)(C)C)(C)C)(C)C)C,7.71539,,,,,292.14,4,4,0,82.4708,48.12,1.1656
C[Si]1(N[Si](N[Si](N1)(C)C)(C)C)C,4.56,,,,,219.1,3,3,0,61.8531,36.09,0.8742
C[Si]1(O[Si](O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)(C)C)C,8.03,,0,,,370.09,0,5,0,92.835,46.15,3.592
C[Si]1(O[Si](O[Si](O[Si](O1)(C)C)(C)C)(C)C)C,6.74,,,,,296.08,0,4,0,74.268,36.92,2.8736
C[Si]1(O[Si](O[Si](O[Si](O1)(C)C=C)(C)C=C)(C)C=C)C=C,7.7,,,,,344.08,0,4,4,91.6,36.92,3.2552
C[Si]1(O[Si](O[Si](O1)(C)C)(C)C)C,4.91,,,,,222.06,0,3,0,55.701,27.69,2.1552
C=C(/C=C/c1ccc([N+](=O)[O-])cc1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,8.69,0.6812,,,,589.38,2,4,5,169.068,100.67,8.6912
C=C(/C=C/c1cccc(Cl)c1)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,9.44,0.7897,,,,578.35,2,2,4,167.4236,57.53,9.4364
C=C(C#N)Cl,1.08822,,,,,86.99,0,1,0,20.606,23.79,1.26248
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CC(C)(C)C(=O)O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,8.14,0.977,,,,584.41,2,4,6,162.5186,100.9,8.1413
C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6sc(=N)[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,7.48,0.042,,,,510.33,3,3,2,144.8442,76.94,7.31157
C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1O,5.85,0.1,,,,314.22,2,2,6,97.0366,40.46,5.8465
C=C(CCC#N)C#N,0.24,,,,,106.05,0,2,2,29.6,47.58,1.36996
C=C(CCl)Cl,1.99,,,,,109.97,0,0,1,25.713,0,1.9777
C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N,4.73,0.017,,,,603.25,0,8,7,165.083,88.83,4.73298
C=C(F)COc1ccc(Cl)cc1[C@H]1C[C@@H]1CN.Cl,3.26,0.32,,,,291.06,1,2,5,74.3454,35.25,3.686
C=C[C@@H]1C[C@]1(N=C(O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](C(C)C)N[C@H](C)CCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(O)=NS(=O)(=O)C1CC1,3.68,0.106,,,,711.37,3,7,7,191.8101,161.2,5.3576
C=C[C@@H]1C[C@]1(N=C(O)[C@@H]1C[C@@H]2CN1C(=O)[C@H](C(C)C)N[C@H](C(F)(F)F)CCCCCCc1cccc3c1CN(C3)C(=O)O2)C(O)=NS(=O)(=O)C1CC1,3.83,0.019,,,,751.32,3,7,7,187.5741,161.2,5.5099
C=C[C@H]1CN2CCC1C[C@@H]2[C@H](C3=CC=NC4=CC=CC=C34)O,3.14,,,,,294.17,1,3,3,88.4748,36.36,3.1646
C=C1[C@H](C[C@@H]([C@H]1CO)O)N2C=NC3=C2NC(=NC3=O)N,-0.6,0.87,,,1.360646389,277.12,4,7,2,71.9377,130.05,-0.8278
C=C1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC6CC6)O,2.68,0.65,,,15.86206897,339.18,2,4,2,93.9306,52.93,2.5125
C=C1COC2(CN(c3ncc(C(=O)O)s3)CC[C@H]2N=C(O)c2[nH]c(C)c(Cl)c2Cl)OC1,3.09,0.006,,,,486.05,3,7,4,118.1818,120.27,3.66742
C=CC(=O)N,-0.67,,,,,71.04,1,1,1,19.3914,43.09,-0.3423
C=CC(=O)N1C[C@@H]2C[C@H]1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1,3.74,0.0046,,,,456.18,1,6,7,127.2359,97.99,3.7406
C=CC(=O)N1CC(N=C(O)Cn2c(C3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1,4.2,0.04,,,,560.22,1,5,7,155.7273,87.37,5.04092
C=CC(=O)N1CCC(CC1)[C@@H]2CCNC3=C(C(=NN23)C4=CC=C(C=C4)OC5=CC=CC=C5)C(=O)N,4.22,0.058,,,,471.23,2,6,6,134.3416,102.48,4.2226
C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(=N)[nH]nc(O)c32)C1,3.51,0.025,,,,456.19,3,7,5,126.3982,120.12,3.75327
C=CC(=O)N1CCC[C@@H](n2nc(-c3cn(-c4ccc(C(C)=O)cc4)nn3)c3c(N)ncnc32)C1,2.21,0.04,,,,457.2,1,10,5,125.1409,137.71,2.2083
C=CC(=O)N1CCC[C@H](C1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N,3.05,0.03,,,0.988611851,440.2,1,7,5,126.7354,99.16,4.2173
C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)C[C@@H]1CC#N,3.78,0.05,,,,551.3,0,8,7,160.022,88.83,3.78238
C=CC(=O)N1CN(CN(C1)C(=O)C=C)C(=O)C=C,-0.490664,,,,,249.11,0,3,3,65.73,60.93,-0.0837
C=CC(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4,3.53,,,,,485.16,2,7,9,130.4284,88.61,4.3915
C=CC(=O)NC1=CC=C(C=C1)F,1.46,,3,7.6329,,165.06,1,1,2,45.2267,29.1,1.9502
C=CC(=O)NC1=CC=CC=C1,1.44,,30.9,78.61887,,147.07,1,1,2,45.2687,29.1,1.8111
C=CC(=O)OCC(CBr)Br,2.03,,,,,269.89,0,2,4,47.665,26.3,1.874
C=CC(=O)OCC(COC1=CC=CC=C1)O,2.15,,,,,222.09,1,4,6,59.0998,55.76,1.1555
C=CC(=O)OCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br,5.41581,,,,,551.62,0,2,3,84.935,26.3,5.7283
C=CC(=O)OCC1CCC2C1C3CC(C2C3)COC(=O)C=C,4.28,,,,,304.17,0,4,6,81.72,52.6,2.7432
C=CC(=O)OCCN1C(=O)N(C(=O)N(C1=O)CCOC(=O)C=C)CCOC(=O)C=C,0.846634,,,,,423.13,0,12,12,102.69,144.9,-1.6407
C=CC(=O)OCCOC1=CC=CC=C1,2.54,,,,,192.08,0,3,5,53.093,35.53,1.7946
C=CC(=O)OCCOC1C2CCC1C3C2CC=C3,2.63,,,,,248.14,0,3,5,67.847,35.53,2.3329
C=CC(CCC(=O)O)N,-2.16,1,,,0.629378284,129.08,2,2,4,35.0422,63.32,0.3645
C=CC(CCl)Cl,2,,,,,123.98,0,0,2,30.558,0,2.0186
C=CC(O)=N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)C[C@H]1F,0.68,0.27,,,,415.19,2,10,6,110.5045,118.51,1.5182
C=CC(O)=N[C@H]1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4C[C@H](C)O[C@H](C)C4)cc3)n2)C1,2.42,0.03,,,,464.25,3,7,7,135.5804,116.31,3.2589
C=CC(O)=N[C@H]1COC[C@H]1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1,1.83,0.354,,,,436.16,2,8,9,108.1045,107.32,2.6728
C=CC(O)=Nc1cc(N=c2nc(-c3cn(C)c4ccccc34)c(C#N)c[nH]2)c(OC)cc1N(C)CCN(C)C,4.38,0.089,10,25.443,,524.26,2,8,9,155.1775,118.06,4.45288
C=CC(O)=Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.82,0.075,5.6,14.24808,,513.29,2,8,10,156.7035,91.04,5.46772
C=CC(O)=Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,5.15,0.036,,,,519.21,3,7,10,152.3562,101.9,5.8023
C=CC(O)=Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,5.16,0.023,10,25.443,,533.23,2,8,10,156.9765,91.04,5.8127
C=CC(O)=Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.32,0.032,14,35.6202,,520.21,2,9,10,149.2495,103.41,4.9687
C=CC(O)=Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1,4.07,0.025,5.2,13.23036,,518.19,2,9,8,147.1135,103.41,4.7211
C=CC(O)=Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1,4.46,0.027,,,,532.21,2,9,8,151.7305,103.41,5.1112
C=CC(O)=Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.5,0.075,,,,485.25,3,7,10,147.3462,101.9,5.1489
C=CC(O)=Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.51,1.2645,3.4,8.65062,,499.27,2,8,10,151.9665,91.04,5.1593
C=CC(O)=Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC,4.17,0.039,,,,485.25,3,8,10,147.3392,99.83,4.8171
C=CC(O)=Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cn1,0.45,0.96,,,,364.12,1,5,5,92.2206,103.17,1.0985
C=CC(O)=Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1,3.91,0.54,,,,514.23,2,9,10,150.1185,114.1,4.55572
C=CC(O)=NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3cc(C(F)(F)F)nn3C)c(Cl)c2)n1,4.46,,,,,534.11,3,10,8,128.9249,149.5,5.2979
C=CC[N@@+]12[C@@H]3[C@]4(C5=CC=CC=C5N/6[C@H]4/C(=C\N7[C@H]8/C(=C6)/[C@@H]9/C(=C\CO)/C[N@+]4([C@H]([C@]8(C5=CC=CC=C75)CC4)C9)CC=C)/[C@@H](C3)/C(=C\CO)/C1)CC2,4.71,,,,,666.39,2,4,6,198.4184,46.94,5.4756
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)/C(=N\O)/C3=CSC(=N3)N)SC1)C(=O)O,-0.23,0.35,,,,395.04,4,9,5,94.7314,158.21,-0.1718
C=CC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)C(=NOCC(=O)O)C3=CSC(=N3)N)SC1)C(=O)O,0.12,0.31,,,,453.04,4,10,8,106.5327,184.51,-0.5448
C=CC1=CC=C(C=C1)C=C,3.32,,,,,130.08,0,0,2,46.624,0,2.9726
C=CC1=CC=C(C=C1)S(=O)(=O)[O-].[Na+],0.92,,,,,206,0,3,2,44.4962,57.2,-1.7623
C=CC1=CC=CC=C1,2.95,0.1801,42.99,109.379457,,104.06,0,0,1,36.533,0,2.3296
C=CC1=CC=CC=N1,1.54,,,,,105.06,0,1,1,34.328,12.89,1.7246
C=CC1=CC=NC=C1,1.29,,,,,105.06,0,1,1,34.328,12.89,1.7246
C=CC1CC2CC1C=C2,3.89669,,,,,120.09,0,0,1,39.041,0,2.3846
C=CC1CCC=CC1,3.93,,,,,108.09,0,0,1,36.678,0,2.5287
C=CCC1=C(C=CC(=C1)S(=O)(=O)C2=CC(=C(C=C2)O)CC=C)O,2.84,,,,,330.09,2,4,6,89.4674,74.6,3.3876
C=CCC1=CC=CC=C1O,2.39,,,,,134.07,1,1,2,42.0078,20.23,2.1207
C=CCC1=CC2=C(C=C1)OCO2,2.06,0.01789,14.12,35.925516,,162.07,0,2,2,46.466,18.46,2.1438
C=CCN(C1=C(C=CC=C1Cl)Cl)C2=NCCN2,2.53,0.4,,,,269.05,1,3,3,74.3097,27.63,2.945
C=CCN=C(O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1,3.87,0.03,,,,397.16,2,6,7,115.3165,92.4,4.078
C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)[C@](C)(O)CC2,2.81,0.47,,,,512.26,2,10,6,148.4435,104.34,2.8123
C=CCN1C(=O)N(C(=O)N(C1=O)CC=C)CC=C,0.39,,,,,249.11,0,6,6,69.813,66,-0.2703
C=CCN1C2=C(NC(=NC2=O)N)N(C1=O)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O,-1.25,,,,,339.12,5,10,4,82.2325,168.62,-2.734
C=CCN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O.Cl,1.86,,,,,347.13,2,4,2,93.9646,52.93,2.1761
C=CCN1CC[C@]23CCCC[C@H]2[C@H]1CC4=C3C=C(C=C4)O,3.48,,,,,283.19,1,2,2,85.6218,23.47,3.6366
C=CCN1CCC2=C(CC1)SC(=N2)N,1.48,,,,,209.1,1,4,2,60.5714,42.15,1.3119
C=CCNC(=S)N,-0.57,,,,,116.04,2,1,2,34.9851,38.05,0.0056
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C1[C@H](ON=C1Cl)[C@@H](C(=O)O)N,-0.7,,,,,178.01,2,4,2,38.3892,84.91,-0.2605
C1[C@H](S/C(=C(\C#N)/N2C=CN=C2)/S1)C3=C(C=C(C=C3)Cl)Cl,3.41,0.01,,,,352.96,0,5,2,90.308,41.61,5.06088
C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)O)NC(=O)N2,0.64,,,,,244.09,3,3,5,61.5932,78.43,0.7968
C1=C(C(=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])Cl)C(F)(F)F,2.27,,,,,303.93,0,4,2,54.7728,86.28,3.8286
C1=C(C(=C(C(=C1Br)Br)Br)Br)OC2=CC(=C(C(=C2Br)Br)Br)Br,8.39,,,,,793.36,0,1,2,114.558,9.23,9.5789
C1=C(C(=C(C(=C1Cl)Cl)[N+](=O)[O-])Cl)Cl,4.37,,,,,258.88,0,2,1,53.1364,43.14,4.2084
C1=C(C(=C(C(=C1Cl)Cl)CC2=C(C(=CC(=C2Cl)Cl)Cl)O)O)Cl,7.54,8.62E-09,0,,,403.85,2,2,2,89.0796,40.46,6.609
C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)[N+](=O)[O-],3.94,,,,,258.88,0,2,1,53.1364,43.14,4.2084
C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,5.17,,16.4,41.72652,,247.85,0,0,0,51.492,0,4.9536
C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)O,4.21,,,,,229.89,1,1,0,48.1468,20.23,4.0058
C1=C(C(=C(C(=C1Cl)Cl)Cl)O)Cl,4.44,,0,,,229.89,1,1,0,48.1468,20.23,4.0058
C1=C(C(=C(C(=C1Cl)Cl)O)Cl)Cl,3.89,,,,,229.89,1,1,0,48.1468,20.23,4.0058
C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I,2.89,,,,,1139.51,4,4,9,178.832,132.8,6.8482
C1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I,2.16,,,,,1287.59,4,8,19,212.874,169.72,6.1344
C1=C(C(=C(C(=C1I)NC(=O)COCCOCCOCC(=O)NC2=C(C=C(C(=C2I)C(=O)O)I)I)I)C(=O)O)I,2,,,,,1215.53,4,7,14,192.821,160.49,5.3376
C1=C(C(=C(C(=N1)Cl)Cl)Cl)Cl,3.71029,,,,,214.89,0,1,0,44.277,12.89,3.6952
C1=C(C(=CC(=C1Br)Br)Br)OC2=CC(=C(C=C2Br)Br)Br,7.9,,,,,637.54,0,1,2,99.158,9.23,8.0539
C1=C(C(=CC(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O,1.1,,,,,254.01,4,4,4,54.2792,149.2,0.4794
C1=C(C(=CC(=C1Cl)[N+](=O)[O-])O)N,2.06,,,,,188,2,4,1,44.1836,89.39,1.536
C1=C(C(=CC(=C1Cl)Cl)Cl)[N+](=O)[O-],3.48,,,,,224.92,0,2,1,48.1264,43.14,3.555
C1=C(C(=CC(=C1Cl)Cl)Cl)C2=C(C(=CC(=C2Cl)Cl)Cl)Cl,7,,,,,391.81,0,0,1,86.948,0,7.9274
C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl,6.56,,2.72E-06,6.9205E-06,,357.84,0,0,1,81.938,0,7.274
C1=C(C(=CC(=C1Cl)Cl)Cl)Cl,4.62,0.000993,8.842,22.4967006,,213.89,0,0,0,46.482,0,4.3002
C1=C(C(=CC(=C1Cl)Cl)Cl)OCC#CI,5.39,,,,,359.84,0,1,2,68.763,9.23,4.4215
C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)O,3.31,0.0127,0,,,253.93,1,2,3,54.6028,46.53,3.1102
C1=C(C(=CC(=C1Cl)Cl)Cl)S(=O)(=O)O,2.76,,,,,259.89,1,2,1,51.2866,54.37,2.8935
C1=C(C(=CC(=C1Cl)N)Cl)C2=CC(=C(C=C2Cl)N)Cl,4.12,,,,,319.94,2,2,1,80.7428,52.04,5.1316
C1=C(C(=CC(=C1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl,0.22,,,,,378.9,3,5,3,78.0798,146.34,0.9061
C1=C(C(=CC(=C1O)Cl)Cl)O,2.79,,,,,177.96,2,2,0,39.7916,40.46,2.4046
C1=C(C(=CC(=C1O)O)O)CCN.Cl,-1.35,,,,,205.05,4,4,2,51.4428,86.71,0.7264
C1=C(C(=CNC1=O)Cl)O,0.24,,,,,144.99,2,2,0,33.7375,53.09,0.7339
C1=C(C(=NC(=C1Cl)Cl)Cl)Cl,3.32,,,,,214.89,0,1,0,44.277,12.89,3.6952
C1=C(C(=NC(=C1Cl)Cl)OCC(=O)O)Cl,2.52,0.02237,0,,,254.93,1,3,3,52.3978,59.42,2.5052
C1=C(C(=NC(=O)N1[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)F)N)I,-0.58,,,,,370.98,3,7,2,67.525,110.6,-0.9812
C1=C(C(=O)NC(=C1Cl)Cl)Cl,3.21,,,,,196.92,1,1,0,42.0927,32.86,2.3351
C1=C(C(=O)NC(=O)N1)F,-0.89,0.64,,,2313.476563,130.02,2,2,0,27.6414,65.72,-0.7977
C1=C(C(=O)NC(=O)N1)N(CCCl)CCCl,0.01,,,,,251.02,2,3,5,61.3364,68.96,0.3472
C1=C(C(=O)NC(=O)N1)S(=O)(=O)Cl,0.327884,,,,,209.95,2,4,1,40.7222,99.86,-1.0093
C1=C(C(=O)NC(=O)N1[C@@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)/C=C\Br,-0.82,,,,,348,4,7,3,72.2931,124.78,-1.4863
C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C(F)(F)F,2.5,,,,,269.97,0,4,2,49.7628,86.28,3.1752
C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)[N+](=O)[O-],1.81,,,,,260.94,1,5,2,51.8632,112.3,1.8477
C1=C(C=C(C(=C1[N+](=O)[O-])N)Cl)Cl,2.63,,,,,205.96,1,3,1,47.5288,69.16,2.4838
C1=C(C=C(C(=C1Br)N)Br)[N+](=O)[O-],2.88,,,,,293.86,1,3,1,52.9088,69.16,2.702
C1=C(C=C(C(=C1Br)N)Br)Br,3.89997,,,,,326.79,1,1,0,53.9544,26.02,3.5563
C1=C(C=C(C(=C1Br)O)Br)Br,4.13,,,,,327.77,1,1,0,51.2068,20.23,3.6797
C1=C(C=C(C(=C1Br)O)Br)C#N,2.63,0.5001,7.866,20.0134638,,274.86,1,2,0,48.2218,44.02,2.78888
C1=C(C=C(C(=C1Br)O)Br)C(=O)O,3.04,,,,,293.85,2,2,1,50.4661,57.53,2.6154
C1=C(C=C(C(=C1Br)OC2=NC(=NC(=N2)OC3=C(C=C(C=C3Br)Br)Br)OC4=C(C=C(C=C4Br)Br)Br)Br)Br,6.43169,,,,,1058.31,0,6,6,168.675,66.36,12.111
C1=C(C=C(C(=C1C(=O)O)Cl)[N+](=O)[O-])Cl,1.96,,,,,234.94,1,3,2,50.0757,80.44,2.5998
C1=C(C=C(C(=C1C(=O)O)Cl)N)Cl,0.91,,0,,,204.97,2,2,1,47.8337,63.32,2.2738
C1=C(C=C(C(=C1C(=O)O)I)I)I,3.78,,,,,499.73,1,1,1,71.5523,37.3,3.1986
C1=C(C=C(C(=C1C(=O)O)O)Cl)Cl,2.74,,,,,205.95,2,2,1,45.0861,57.53,2.3972
C1=C(C=C(C(=C1C(=O)O)O)S(=O)(=O)O)N,-1.74,,,,,233,4,5,2,49.2931,137.92,-0.0807
C1=C(C=C(C(=C1Cl)[N+](=O)[O-])Cl)Cl,3.69,,,,,224.92,0,2,1,48.1264,43.14,3.555
C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl,7.28,,9.24E-06,2.35093E-05,,357.84,0,0,1,81.938,0,7.274
C1=C(C=C(C(=C1Cl)Cl)Cl)[N+](=O)[O-],3.56,,,,,224.92,0,2,1,48.1264,43.14,3.555
C1=C(C=C(C(=C1Cl)Cl)Cl)Cl,4.61,,,,,213.89,0,0,0,46.482,0,4.3002
C1=C(C=C(C(=C1Cl)Cl)Cl)O,4.01,,,,,195.92,1,1,0,43.1368,20.23,3.3524
C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.8,,4.434,11.2814262,,205.96,1,3,1,47.5288,69.16,2.4838
C1=C(C=C(C(=C1Cl)N)Cl)Cl,3.52,,,,,194.94,1,1,0,45.8844,26.02,3.229
C1=C(C=C(C(=C1Cl)N)Cl)N,1.9,,,,,175.99,2,2,0,45.2868,52.04,2.1578
C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F,4,0.0461,1.367,3.4780581,,435.94,1,5,2,80.1768,84.7,4.27918
C1=C(C=C(C(=C1Cl)O)Cl)Cl,3.69,0.01512,18.76,47.731068,,195.92,1,1,0,43.1368,20.23,3.3524
C1=C(C=C(C(=C1Cl)O)Cl)N,1.97,,,,,176.97,2,2,0,42.5392,46.25,2.2812
C1=C(C=C(C(=C1I)O)I)[N+](=O)[O-],3.6,,,,,390.82,1,3,1,60.1952,63.37,2.5096
C1=C(C=C(C(=C1I)O)I)C#N,3.43,,,,,370.83,1,2,0,58.2558,44.02,2.47308
C1=C(C=C(C(=C1I)O)I)C[C@@H](C(=O)O)N,0.7,,,,,432.87,3,3,3,72.856,83.55,1.5558
C1=C(C=C(C(=C1I)O)I)I,4.5,,,,,471.73,1,1,0,66.2578,20.23,3.206
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)C[C@@H](C(=O)O)N,4.93,2.42E-08,0,,,776.69,3,4,5,124.806,92.78,4.5573
C1=C(C=C(C(=C1I)OC2=CC(=C(C(=C2)I)O)I)I)CC(=O)O,6.57,,,,,747.66,2,3,4,116.8306,66.76,5.23
C1=C(C=C(C(=C1N)O)[N+](=O)[O-])[N+](=O)[O-],0.93,,,,,199.02,2,6,2,45.828,132.53,0.7908
C1=C(C=C(C(=C1N)O)Cl)[N+](=O)[O-],1.53,,,,,188,2,4,1,44.1836,89.39,1.536
C1=C(C=C(C(=C1N)O)S(=O)(=O)O)Cl,-1,,,,,222.97,3,4,1,47.3438,100.62,0.8745
C1=C(C=C(C(=C1NC(=O)C(=O)O)Cl)NC(=O)C(=O)O)C#N,0,,,,,310.99,4,5,2,68.698,156.59,0.25788
C1=C(C=C(C(=C1O)Cl)Cl)Cl,3.84,,,,,195.92,1,1,0,43.1368,20.23,3.3524
C1=C(C=C(C(=C1O)O)O)C(=O)O,0.7,,,,,170.02,4,4,1,38.3957,97.99,0.5016
C1=C(C=C(C(=C1O)O)O)C=C(C#N)C#N,-0.62,,,,,202.04,3,5,1,50.6394,108.27,1.23396
C1=C(C=C(C(=C1O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],-0.48,,,,,313.91,2,8,2,45.698,154.86,-7.086
C1=C(C=C(C(=C1S(=O)(=O)N)Cl)Cl)S(=O)(=O)N,0.87,,,,,303.91,2,4,2,59.2084,120.32,0.2882
C1=C(C=C(C(=C1S(=O)C2=C(C(=CC(=C2)Cl)Cl)O)O)Cl)Cl,3.75,,,,,369.88,2,3,2,80.928,57.53,4.8781
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)N,0.83,,,,,211.02,1,5,3,48.2687,129.37,0.6019
C1=C(C=C(C=C1Br)Br)Br,4.51,,0,,,311.78,0,0,0,49.542,0,3.9741
C1=C(C=C(C=C1C(=O)Cl)C(=O)Cl)C(=O)Cl,2.1,,,,,263.91,0,3,3,56.9925,51.21,2.8236
C1=C(C=C(C=C1C(=O)O)[N+](=O)[O-])C(=O)O,1.13,,,,,211.01,2,4,3,47.015,117.74,0.9912
C1=C(C=C(C=C1C(=O)O)C(=O)O)C(=O)O,0.99,,,,,210.02,3,3,3,47.3199,111.9,0.7812
C1=C(C=C(C=C1Cl)Cl)C(=O)Cl,3.52,,,,,207.92,0,1,1,46.6455,17.07,3.3724
C1=C(C=C(C=C1Cl)Cl)C(=O)O,3,,,,,189.96,1,1,1,43.4213,37.3,2.6916
C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl,6.72,,3.33E-05,8.47252E-05,,289.92,0,0,1,71.918,0,5.9672
C1=C(C=C(C=C1Cl)Cl)Cl,4.19,,,,,179.93,0,0,0,41.472,0,3.6468
C1=C(C=C(C=C1Cl)Cl)N,2.9,0.0522,86.1,219.06423,,160.98,1,1,0,40.8744,26.02,2.5756
C1=C(C=C(C=C1Cl)Cl)O,3.62,,,,,161.96,1,1,0,38.1268,20.23,2.699
C1=C(C=C(C=C1N)N)C(=O)O,-0.09,,,,,152.06,3,3,1,42.2261,89.34,0.5492
C1=C(C=C(C=C1O)O)O.O.O,0.16,,,,,162.05,3,3,0,38.664,123.69,-0.846
C1=C(C=C2C(=C1O)O[Bi]O2)C(=O)O.O,2.47,0.1,,,3.785642935,395,2,4,1,45.6899,107.49,-0.4289
C1=C(C=NC(=C1Cl)Cl)C(Cl)(Cl)Cl,3.69,,,,,262.86,0,1,0,53.494,12.89,4.2151
C1=C(C=NC(=C1Cl)NC2=C(C=C(C(=C2[N+](=O)[O-])Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F,4.01,0.004357,24.76,62.996868,,463.95,1,6,4,87.2945,111.2,5.986
C1=C(C=NC(=O)C1Cl)Cl,1.38194,,,,,162.96,0,1,0,37.076,29.43,1.3275
C1=C(N=C(C(=O)N1)C(=O)N)F,0.25,0.46,,,0.554579562,157.03,2,3,1,33.3336,88.84,-0.9921
C1=C(N=C(N=C1Cl)Cl)Cl,2.21,,,,,181.92,0,2,0,37.062,25.78,2.4368
C1=C(N=C(N=C1Cl)N)Cl,0.93,,,,,162.97,1,3,0,36.4644,51.8,1.3656
C1=C(N=C(S1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N,-1.73,0.47,,,2.001747613,260.05,4,7,3,57.3453,125.9,-1.604
C1=C(N=C(S1)N)CC(=O)O,-0.53,,,,,158.01,2,4,2,37.8662,76.21,0.3524
C1=C(N=C(S1)N=C(N)N)CSCCC(=NS(=O)(=O)N)N,-0.64,0.84,0,,4.005192503,337.04,4,6,7,83.0924,175.83,-0.768
C1=C(N=CS1)C#N,0.96,,,,,109.99,0,3,0,26.829,36.68,1.01478
C1=C(NC(=NC1=O)N)N,-0.58,,,,,126.05,3,4,0,33.6825,97.79,-1.0657
C1=C(NC(=O)N=C1)N,-1.73,,,,,111.04,2,3,0,29.2701,71.77,-0.6479
C1=C(NC(=O)NC1=O)C(=O)O,-0.83,,,,,156.02,3,3,1,34.6427,103.02,-1.2386
C1=C(NC=N1)/C=C/C(=O)O,-0.02,,,,,138.04,2,2,2,35.2575,65.98,0.5075
C1=C(NC=N1)C[C@@H](C(=O)O)[N-]C(=O)CCN.[Zn],-0.93,,,,,289.03,3,4,6,55.7529,123.17,-0.348
C1=C(NC=N1)C[C@@H](C(=O)O)N.Cl,-3.31,,,,,191.05,3,3,3,45.1509,92,-0.2141
C1=C(NC=N1)CCN,-0.7,,,,,111.08,2,2,2,31.3461,54.7,-0.0891
C1=C(NN=C1)CCN.Cl,-0.49,,,,,147.06,2,2,2,38.5941,54.7,0.3327
C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)C2=C(C(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])O,2.93,,,,,365.02,2,10,6,81.8382,204.25,1.4737
C1=C(OC(=C1)[N+](=O)[O-])/C=N/NC(=O)N,0.23,0.856,0,,,198.04,2,5,3,45.6755,123.76,0.19
C1=C(OC(=C1)[N+](=O)[O-])C=CC(=NN=C(N)N)C=CC2=CC=C(O2)[N+](=O)[O-],2.96,,,,,360.08,2,8,7,92.0376,189.32,2.045
C1=C(OC(=C1)[N+](=O)[O-])C=NNC(=O)C(=O)N,0.03,,,,,226.03,2,6,3,50.2935,140.83,-0.8768
C1=C(OC(=C1)[N+](=O)[O-])C=NO,0.3,,,,,156.02,1,5,2,34.7429,88.87,0.9959
C1=C(OC(=C1)[N+](=O)[O-])C2=NN=C(O2)N,0.767025,,,,,196.02,1,7,2,43.0668,121.22,0.82
C1=C(OC(=C1)[N+](=O)[O-])C2=NNC(=O)O2,0.99,,,,,197.01,1,6,2,41.4801,115.17,0.5311
C1=C(OC(=C1)C(=O)NCC(=O)O)CO,0.16,,,,,199.05,3,4,4,44.5998,99.77,-0.4137
C1=C(OC(=C1)C(=O)O)CO,0.36,,,,,142.03,2,3,2,31.5901,70.67,0.4701
C1=C(OC(=C1)C=O)CO,-0.01,,,,,126.03,1,3,2,30.0183,50.44,0.5844
C1=C(OC=C(C1=O)O)CO,-0.64,,,,,142.03,2,4,1,32.5656,70.67,-0.1623
C1=C(SC(=N1)N)[N+](=O)[O-],0.83,,,,,144.99,1,5,1,33.1808,82.05,0.6335
C1=C/C(=C/2\N/C(=C\3/C=CC=CC3=O)/N(N2)C4=CC=C(C=C4)C(=O)O)/C(=O)C=C1,4.13,0.004,,,,373.11,3,6,2,102.7777,98.74,2.1124
C1=C/C(=C/2\NN=CO2)/C(=O)C=C1,1.55,,,,,162.04,1,4,0,43.0257,50.69,0.4562
C1=C/C(=C\NNC(=O)C2=CC=NC=C2)/C(=O)C=C1,2.16,,,,,241.09,2,4,3,66.2089,71.09,0.895
C1=C[N+](=CC=C1[N+](=O)[O-])[O-],-0.55,,,,,140.02,0,3,1,32.0564,70.08,0.2282
C1=C[N+](=CC=C1Cl)[O-],-0.44,,,,,129,0,1,0,30.412,26.94,0.9734
C1=C2C(=C(C(=C1Br)O)Br)OC3=C(C(=C(C=C3C24C5=C(C(=C(C(=C5Cl)Cl)Cl)Cl)C(=O)O4)Br)O)Br,8.34,,,,,779.55,2,5,0,138.8671,75.99,9.3294
C1=C2C(=C3C=C(C(=O)C(=C3OC2=C(C(=C1I)[O-])I)I)I)C4=C(C(=C(C(=C4Cl)Cl)Cl)Cl)C(=O)[O-].[Na+].[Na+],7.21,,,,,1015.46,0,5,2,159.2265,93.4,1.0419
C1=C2C(=CC(=C1Cl)Cl)OC3=CC(=C(C=C3O2)Cl)Cl,6.61,,,,,319.9,0,2,0,73.072,18.46,6.1982
C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2,-0.24,,,,,294.95,2,5,1,62.1257,118.69,0.1299
C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)NC(N2)C(Cl)Cl,0.62,,,,,378.9,3,5,2,76.0514,118.36,0.821
C1=C2C(=CC3=C1C(=O)OC3=O)C(=O)OC2=O,-0.49,,,,,217.99,0,6,0,53.438,94.56,-0.5046
C1=C2C(=NC(=O)NC2=O)NN1,-1.43,,,,,152.03,3,3,0,36.4511,94.4,-1.1089
C1=C2C(=NC=NC2=O)NN1,-0.5,0.97,,,,136.04,2,3,0,33.6254,74.43,-0.4022
C1=C2C(C(=O)N(C2=CC(=C1F)Cl)C(=O)N)C(=O)C3=CC(=CS3)Cl,2.59,,,,,371.95,1,4,2,84.8799,80.47,3.5858
C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O,1.1,,,,,302.01,4,8,0,73.8772,141.34,1.3128
C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl,3.17,,,,,255.98,1,2,2,62.9031,58.93,3.8967
C1=CC(=C(C(=C1)Cl)C#N)Cl,2.74,0.06222,7.036,17.9016948,,170.96,0,1,0,41.177,23.79,2.86508
C1=CC(=C(C(=C1)Cl)C(=O)Cl)Cl,3.44,,,,,207.92,0,1,1,46.6455,17.07,3.3724
C1=CC(=C(C(=C1)Cl)C(=O)N)Cl,0.77,,,,,188.97,1,1,1,44.9799,43.09,2.0923
C1=CC(=C(C(=C1)Cl)C(=O)NCC2=C(C=C(C=N2)C(F)(F)F)Cl)Cl,3.41,,,,,381.97,1,2,3,81.8812,41.99,4.9906
C1=CC(=C(C(=C1)Cl)C(=O)O)Cl,2.24,,,,,189.96,1,1,1,43.4213,37.3,2.6916
C1=CC(=C(C(=C1)Cl)C(=S)N)Cl,1.84,,,,,204.95,1,1,1,52.3494,26.02,2.6276
C1=CC(=C(C(=C1)Cl)C=NN=C(N)N)Cl,1.5,,,,,230.01,2,2,2,59.8658,76.76,1.6007
C1=CC(=C(C(=C1)Cl)C=O)Cl,2.85,,,,,173.96,0,1,1,41.8495,17.07,2.8059
C1=CC(=C(C(=C1)Cl)CCl)F,3.69,,,,,177.98,0,0,1,40.967,0,3.2179
C1=CC(=C(C(=C1)Cl)Cl)[N+](=O)[O-],3.05,,,,,190.95,0,2,1,43.1164,43.14,2.9016
C1=CC(=C(C(=C1)Cl)Cl)C(=O)O,2.89,,,,,189.96,1,1,1,43.4213,37.3,2.6916
C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N,2.57,0.45,1.4,3.56202,0.554895998,255.01,2,5,1,64.1078,90.71,2.0098
C1=CC(=C(C(=C1)Cl)Cl)Cl,4.08,0.01567,6.984,17.7693912,,179.93,0,0,0,41.472,0,3.6468
C1=CC(=C(C(=C1)Cl)Cl)O,2.84,,,,,161.96,1,1,0,38.1268,20.23,2.699
C1=CC(=C(C(=C1)Cl)CN2C=NC3=C(N=CN=C32)N)F,2.46,,,,,277.05,1,5,2,70.2474,69.62,2.2493
C1=CC(=C(C(=C1)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl,4.26,,,,,413.99,0,3,6,102.681,27.05,6.4548
C1=CC(=C(C(=C1)Cl)COCCOCCCCCCNC[C@@H](C2=CC(=C(C=C2)O)CO)O)Cl,4.23,0.06,,,,485.17,4,6,16,127.2641,91.18,4.6081
C1=CC(=C(C(=C1)Cl)O)Cl,2.75,,,,,161.96,1,1,0,38.1268,20.23,2.699
C1=CC(=C(C(=C1)Cl)S(=O)(=O)Cl)Cl,2.84,,,,,243.89,0,2,1,49.5008,34.14,2.9209
C1=CC(=C(C(=C1)Cl)SC(CCC2=CC=C(C=C2)Cl)CN3C=CN=C3)Cl.[N+](=O)(O)[O-],4.69,,,,,473.01,1,5,7,116.8879,81.19,6.2893
C1=CC(=C(C(=C1)F)C#N)F,2.3,,,,,139.02,0,1,0,31.073,23.79,1.83648
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=C(C=C(C=C2)OC3=C(C=C(C=C3)C(F)(F)F)Cl)F)F,5.72,,,,,488.04,2,3,4,105.7709,67.43,6.5303
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC(C(F)F)(F)F)Cl)F,5.68,,,,,459.98,2,3,5,90.8839,67.43,5.4702
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)Cl)F,5.8,,,,,538.96,2,4,4,113.6279,80.32,7.093
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C(=C2F)Cl)F)Cl)F,4.56,,,,,379.97,2,2,2,79.2209,58.2,4.5117
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)Cl)OC3=C(C=C(C=N3)C(F)(F)F)Cl)F,5.1,,,,,505,2,4,4,108.6179,80.32,6.4396
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F,5.27,,2.873,7.3097739,,492.01,2,4,6,91.9059,76.66,5.3837
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F,5.12,,,,,509.98,2,3,5,95.8309,67.43,6.1055
C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC=C(C=C2)Cl)F,3.88,0.0308,0,,,310.03,2,2,2,74.2949,58.2,3.5801
C1=CC(=C(C(=C1)F)CN2C=C(N=N2)C(=O)N)F,1.33,,,,,238.07,1,4,3,53.9999,73.8,0.7035
C1=CC(=C(C(=C1)O)O)O,0.86,,,,,126.03,3,3,0,31.4364,60.69,0.8034
C1=CC(=C(C(=C1[N+](=O)[O-])Cl)Cl)Cl,3.61,,,,,224.92,0,2,1,48.1264,43.14,3.555
C1=CC(=C(C(=C1C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O,1.16,1.93E-08,28.1,71.49483,,278.04,6,7,2,66.3053,138.45,1.1512
C1=CC(=C(C(=C1C=O)O)O)O,0.61,,,,,154.03,3,4,1,36.8239,77.76,0.6159
C1=CC(=C(C(=C1Cl)C(=O)O)Cl)Cl,3.54,,,,,223.92,1,1,1,48.4313,37.3,3.345
C1=CC(=C(C(=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl,7.12,,0.00027,0.000686961,,357.84,0,0,1,81.938,0,7.274
C1=CC(=C(C(=C1Cl)CC(=O)O)Cl)Cl,3.2,,,,,237.94,1,1,2,52.8118,37.3,3.2739
C1=CC(=C(C(=C1Cl)Cl)Cl)Cl,4.58,,32.4,82.43532,,213.89,0,0,0,46.482,0,4.3002
C1=CC(=C(C(=C1Cl)O)Cl)Cl,3.77,,,,,195.92,1,1,0,43.1368,20.23,3.3524
C1=CC(=C(C(=C1O)Cl)Cl)Cl,3.8,,,,,195.92,1,1,0,43.1368,20.23,3.3524
C1=CC(=C(C=C1/C=C/C(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)/C=C/C2=CC(=C(C=C2)O)O)C(=O)O)O)O,2.29,,,,,474.08,6,10,9,112.6428,208.12,1.2284
C1=CC(=C(C=C1[As](=O)(O)O)[N+](=O)[O-])O,1.17,,,,,262.94,3,4,2,45.2733,120.9,-1.1386
C1=CC(=C(C=C1[C@@H]([C@@H](C(=O)O)N)O)O)O,-0.98,,,,,213.06,5,5,3,50.3426,124.01,-0.4569
C1=CC(=C(C=C1[C@H](CN)O)O)O.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O.O,,,,,,337.1,8,8,5,74.6848,233.27,-2.8574
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl,2.17,,,,,201.98,0,4,2,44.7608,86.28,2.1564
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])F,1.69,,,,,186.01,0,4,2,39.7088,86.28,1.6421
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N,1.41,,,,,183.03,1,5,2,44.1632,112.3,1.0852
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O,1.67,0.02723,0,,,184.01,1,5,2,41.4156,106.51,1.2086
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])ONC=C2C=C(C(=O)C(=C2)Br)Br,3.3,,,,,458.87,1,7,5,90.6245,124.61,3.4106
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O.O.O,-1.57091,,,,,284,1,6,3,56.793,203.65,-0.8997
C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC#N,0.82,,,,,224.98,0,6,3,51.2208,110.07,2.07618
C1=CC(=C(C=C1[N+](=O)[O-])C#N)N,0.59,,,,,163.04,1,4,1,42.2238,92.95,1.04868
C1=CC(=C(C=C1[N+](=O)[O-])Cl)C(=O)N,0.34,,,,,200,1,3,2,46.6243,86.23,1.3471
C1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl,3.12,1.21E-07,387,984.6441,,190.95,0,2,1,43.1164,43.14,2.9016
C1=CC(=C(C=C1[N+](=O)[O-])Cl)F,2.69,,,,,174.98,0,2,1,38.0644,43.14,2.3873
C1=CC(=C(C=C1[N+](=O)[O-])Cl)N,2.14,,,,,172,1,3,1,42.5188,69.16,1.8304
C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O,3.75,,12,30.5316,,325.99,2,4,3,79.1764,92.47,3.8595
C1=CC(=C(C=C1[N+](=O)[O-])N)C(=O)O,1.91,,,,,182.03,2,4,2,44.4681,106.46,0.8752
C1=CC(=C(C=C1[N+](=O)[O-])N)Cl,2.23,,,,,172,1,3,1,42.5188,69.16,1.8304
C1=CC(=C(C=C1[N+](=O)[O-])N)N,0.88,,,,,153.05,2,4,1,41.9212,95.18,0.7592
C1=CC(=C(C=C1[N+](=O)[O-])N)O,1.26,,,,,154.04,2,4,1,39.1736,89.39,0.8826
C1=CC(=C(C=C1[N+](=O)[O-])O)N,1.34,,,,,154.04,2,4,1,39.1736,89.39,0.8826
C1=CC(=C(C=C1[N+](=O)[O-])OCCO)NCCO,1.31,,,,,242.09,3,6,7,61.2527,104.86,0.3701
C1=CC(=C(C=C1[N+](=O)[O-])S(=O)(=O)[O-])C=CC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],1.02,,,,,473.94,0,10,6,91.0472,200.68,-4.5104
C1=CC(=C(C=C1Br)Br)Br,4.59,,,,,311.78,0,0,0,49.542,0,3.9741
C1=CC(=C(C=C1Br)Br)O,3.22186,,,,,249.86,1,1,0,43.5068,20.23,2.9172
C1=CC(=C(C=C1Br)Br)OC2=C(C=C(C=C2)Br)Br,6.81,,,,,481.72,0,1,2,83.758,9.23,6.5289
C1=CC(=C(C=C1Br)Br)OC2=CC(=C(C=C2Br)Br)Br,7.32,,,,,559.63,0,1,2,91.458,9.23,7.2914
C1=CC(=C(C=C1Br)F)CBr,3.94,,,,,265.87,0,0,1,46.731,0,3.4831
C1=CC(=C(C=C1C(=N)N)Br)OCCCOC2=C(C=C(C=C2)C(=N)N)Br.Cl.Cl,3.35,,,,,539.93,4,4,8,120.4192,118.2,4.47124
C1=CC(=C(C=C1C(=O)C2=C(C=C(C=C2)O)O)O)O,2.49,,,,,246.05,4,5,2,62.9757,97.99,1.74
C1=CC(=C(C=C1C(=O)Cl)Cl)F,2.7,,,,,191.95,0,1,1,41.5935,17.07,2.8581
C1=CC(=C(C=C1C(=O)O)C(=O)O)C(=O)O,0.99,,,,,210.02,3,3,3,47.3199,111.9,0.7812
C1=CC(=C(C=C1C(=O)O)Cl)Cl,3.24,,,,,189.96,1,1,1,43.4213,37.3,2.6916
C1=CC(=C(C=C1C(=O)O)N)Cl,1.36,,,,,171.01,2,2,1,42.8237,63.32,1.6204
C1=CC(=C(C=C1C(=O)O)O)O,0.86,,,,,154.03,3,3,1,36.7309,77.76,0.796
C1=CC(=C(C=C1C(Cl)(Cl)Cl)Cl)Cl,4.69,,,,,261.87,0,0,0,55.699,0,4.8201
C1=CC(=C(C=C1C(CNCCCCCCNCC(C2=CC(=C(C=C2)O)O)O)O)O)O.OS(=O)(=O)O,-0.68,,,,,518.19,10,10,13,127.8476,220.04,1.3628
C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])Cl,2.84,,,,,224.98,0,2,1,43.1084,43.14,3.267
C1=CC(=C(C=C1C(F)(F)F)Cl)Cl,3.95,,,,,213.96,0,0,0,41.464,0,4.0122
C1=CC(=C(C=C1C(F)(F)F)N)S.Cl,1.99,,,,,228.99,2,2,0,50.3564,26.02,2.9981
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)I)OC2=CC(=C(C(=C2)I)O)I,3.7,,,,,650.79,3,4,5,112.089,92.78,3.9527
C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)O,-2.39,0.76,,,1948.190789,197.07,4,4,3,49.0868,103.78,0.0522
C1=CC(=C(C=C1C=C(C#N)C#N)O)O,0.46,,,,,186.04,2,4,1,48.9746,88.04,1.52836
C1=CC(=C(C=C1C=CC(=O)O)O)O,1.15,,,,,180.04,3,3,2,46.4414,77.76,1.1956
C1=CC(=C(C=C1C=O)[N+](=O)[O-])Cl,1.68,,,,,184.99,0,3,2,43.4939,60.21,2.0607
C1=CC(=C(C=C1C=O)Br)F,2.58,,,,,201.94,0,1,1,39.4875,17.07,2.4007
C1=CC(=C(C=C1C=O)Cl)Cl,2.8,,,,,173.96,0,1,1,41.8495,17.07,2.8059
C1=CC(=C(C=C1C2(C3=C(C(=C(C(=C3Br)Br)Br)Br)C(=O)O2)C4=CC(=C(C=C4)O)S(=O)(=O)[O-])S(=O)(=O)[O-])O.[Na+].[Na+],0.69,,,,,833.61,2,10,4,134.6795,181.16,-1.5737
C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O,4.44,0.0016,3.037,7.7270391,,250.04,2,2,2,60.4181,57.53,3.0356
C1=CC(=C(C=C1C2=C(SC(=N2)N)C3=CC=NC=C3)Cl)Cl,2.29,,19.05,48.468915,,320.99,1,4,2,85.2134,51.8,4.7611
C1=CC(=C(C=C1C2=CC(=C(C=C2)Cl)Cl)Cl)Cl,6.62,,6.83E-05,0.000173776,,289.92,0,0,1,71.918,0,5.9672
C1=CC(=C(C=C1CC2=CC(=C(C=C2)N)Cl)Cl)N,3.91,,,,,266.04,2,2,2,74.5348,52.04,3.7486
C1=CC(=C(C=C1Cl)[N+](=O)[O-])Cl,3.09,,,,,190.95,0,2,1,43.1164,43.14,2.9016
C1=CC(=C(C=C1Cl)[N+](=O)[O-])N,2.71,,,,,172,1,3,1,42.5188,69.16,1.8304
C1=CC(=C(C=C1Cl)C(=O)O)C(=O)[O-].[Na+],-1.45368,,,,,221.97,1,3,2,42.7418,77.43,-2.5943
C1=CC(=C(C=C1Cl)C(=O)O)Cl,2.82,,,,,189.96,1,1,1,43.4213,37.3,2.6916
C1=CC(=C(C=C1Cl)C2=C(NN=C2)N)OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=CSC=N4)F,5.15,0.0007575,5.62,14.298966,,498.97,3,7,6,117.8526,122.99,5.1544
C1=CC(=C(C=C1Cl)C2=NC(=NC(=N2)N)N)Cl.C(=C\C(=O)O)\C(=O)O,1.97,,,,,371.02,4,7,3,88.5194,165.31,1.7216
C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O,4.26,0.0045,13.2,33.58476,,268.01,2,2,2,69.0396,40.46,3.9954
C1=CC(=C(C=C1Cl)Cl)/C(=C/N2C=NC=N2)/Cl.Cl,2.45,,,,,308.94,0,3,2,73.752,30.71,4.2011
C1=CC(=C(C=C1Cl)Cl)[N+](=O)[O-],3.07,,,,,190.95,0,2,1,43.1164,43.14,2.9016
C1=CC(=C(C=C1Cl)Cl)C(=O)CCl,2.88,,,,,221.94,0,1,2,51.5125,17.07,3.4149
C1=CC(=C(C=C1Cl)Cl)C(=O)Cl,3.55,,,,,207.92,0,1,1,46.6455,17.07,3.3724
C1=CC(=C(C=C1Cl)Cl)C(=O)O,2.86,,,,,189.96,1,1,1,43.4213,37.3,2.6916
C1=CC(=C(C=C1Cl)Cl)C(=O)OOC(=O)C2=C(C=C(C=C2)Cl)Cl,4.22556,,,,,377.9,0,4,2,83.755,52.6,5.229
C1=CC(=C(C=C1Cl)Cl)C(Cl)(Cl)Cl,4.3,,,,,261.87,0,0,0,55.699,0,4.8201
C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl,3.87,,,,,385.98,0,4,6,95.548,27.05,5.8629
C1=CC(=C(C=C1Cl)Cl)C(CN2C=NC=N2)COC(C(F)F)(F)F,3.56,0.02484,0,,,371.02,0,4,7,76.128,39.94,4.2432
C1=CC(=C(C=C1Cl)Cl)C(F)(F)F,3.95,,,,,213.96,0,0,0,41.464,0,4.0122
C1=CC(=C(C=C1Cl)Cl)C=O,2.95,,,,,173.96,0,1,1,41.8495,17.07,2.8059
C1=CC(=C(C=C1Cl)Cl)CC#N,2.37,,,,,184.98,0,1,1,45.779,23.79,3.05948
C1=CC(=C(C=C1Cl)Cl)CC(=O)O,2.55,,,,,203.97,1,1,2,47.8018,37.3,2.6205
C1=CC(=C(C=C1Cl)Cl)CCl,3.82,,,,,193.95,0,0,1,46.019,0,3.7322
C1=CC(=C(C=C1Cl)Cl)Cl,3.99,5.27E-07,,,,179.93,0,0,0,41.472,0,3.6468
C1=CC(=C(C=C1Cl)Cl)CO,2.45,,,,,175.98,1,1,1,42.3848,20.23,2.4857
C1=CC(=C(C=C1Cl)Cl)CO/N=C(\CN2C=CN=C2)/C3=C(C=C(C=C3)Cl)Cl.[N+](=O)(O)[O-],4.1,,,,,489.98,1,6,6,115.2579,102.78,5.7701
C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl,4.28,0.08,,,,413.99,0,3,6,102.681,27.05,6.4548
C1=CC(=C(C=C1Cl)Cl)N,2.78,,,,,160.98,1,1,0,40.8744,26.02,2.5756
C1=CC(=C(C=C1Cl)Cl)O,3.06,0.23,,,,161.96,1,1,0,38.1268,20.23,2.699
C1=CC(=C(C=C1Cl)N)Cl,2.75,,,,,160.98,1,1,0,40.8744,26.02,2.5756
C1=CC(=C(C=C1Cl)N)N,1.28,0.373,31.6,80.39988,,142.03,2,2,0,40.2768,52.04,1.5044
C1=CC(=C(C=C1Cl)N)O,1.81,,,,,143.01,2,2,0,37.5292,46.25,1.6278
C1=CC(=C(C=C1Cl)O)Cl,3.06,,,,,161.96,1,1,0,38.1268,20.23,2.699
C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl,4.76,0.00428,27.8,70.73154,,287.95,1,2,2,69.6528,29.46,5.1447
C1=CC(=C(C=C1Cl)SC2=C(C=CC(=C2)Cl)O)O,4.02,,,,,285.96,2,3,2,70.3566,40.46,4.5558
C1=CC(=C(C=C1F)F)[N+](=O)[O-],1.95,,,,,159.01,0,2,1,33.0124,43.14,1.873
C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O,0.5,0.7109,1.832,4.6611576,0.026992834,306.1,1,7,5,70.2988,81.65,0.7358
C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)OP(=O)(O)O,0.35,0.042,,,,386.07,2,8,7,81.2091,128.18,0.8528
C1=CC(=C(C=C1F)F)N,1.54,,,,,129.04,1,1,0,30.7704,26.02,1.547
C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOC[C@@H](CO)O,3,,3.744,9.5258592,,482,4,5,7,95.2685,90.82,2.4667
C1=CC(=C(C=C1N(CC(=O)N)CC(F)(F)F)C(F)(F)F)C#N,2.82,,,,,325.06,1,3,4,63.6214,70.12,2.43108
C1=CC(=C(C=C1N(CCO)CCO)[N+](=O)[O-])NCCO,1.7,,,,,285.13,4,7,9,75.0565,119.1,-0.21
C1=CC(=C(C=C1N)[N+](=O)[O-])Cl,2.06,,,,,172,1,3,1,42.5188,69.16,1.8304
C1=CC(=C(C=C1N)[N+](=O)[O-])F,1.58,,,,,156.03,1,3,1,37.4668,69.16,1.3161
C1=CC(=C(C=C1N)[N+](=O)[O-])N,0.53,,,,,153.05,2,4,1,41.9212,95.18,0.7592
C1=CC(=C(C=C1N)[N+](=O)[O-])NCCO,0.11,,,,,197.08,3,5,4,53.0843,101.42,0.5812
C1=CC(=C(C=C1N)[N+](=O)[O-])O,0.96,,,,,154.04,2,4,1,39.1736,89.39,0.8826
C1=CC(=C(C=C1N)C(=O)O)O,0.81,0.39,,,,153.04,3,3,1,39.4785,83.55,0.6726
C1=CC(=C(C=C1N)C(F)(F)F)[N+](=O)[O-],2.08,,,,,206.03,1,3,1,42.5108,69.16,2.1958
C1=CC(=C(C=C1N)Cl)Cl,2.69,,,,,160.98,1,1,0,40.8744,26.02,2.5756
C1=CC(=C(C=C1N)Cl)N.OS(=O)(=O)O,0.98,,,,,240,4,4,0,54.4542,126.64,0.8516
C1=CC(=C(C=C1N)N)[N+](=O)[O-],0.78,,,,,153.05,2,4,1,41.9212,95.18,0.7592
C1=CC(=C(C=C1N)N)Cl,0.85,,,,,142.03,2,2,0,40.2768,52.04,1.5044
C1=CC(=C(C=C1N)N)O.Cl.Cl,0.42,,,,,196.02,3,3,0,51.4276,72.27,1.4002
C1=CC(=C(C=C1N)N)S(=O)(=O)O,-4.64,,,,,188.03,3,4,1,45.0814,106.41,0.0977
C1=CC(=C(C=C1N)O)C(=O)[O-].[Na+],0.89,,,,,175.02,2,4,1,36.8497,86.38,-3.6581
C1=CC(=C(C=C1N)S(=O)(=O)O)C=CC2=C(C=C(C=C2)N)S(=O)(=O)O,-1.7,,,,,370.03,4,6,4,90.266,160.78,1.5148
C1=CC(=C(C=C1N=C=O)Cl)Cl,2.33,,,,,186.96,0,2,1,44.2435,29.43,2.9607
C1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)Cl)Cl)O)Cl)Cl,5.11,9.31E-09,0,,,348.92,2,2,2,82.542,49.33,5.2581
C1=CC(=C(C=C1NC(=O)N)Cl)Cl,2.65,,,,,203.99,2,1,1,49.6681,55.12,2.484
C1=CC(=C(C=C1O)C(F)(F)F)[N+](=O)[O-],2.35,,,,,207.01,1,3,1,39.7632,63.37,2.3192
C1=CC(=C(C=C1O)C=O)Br,2.33,,,,,199.95,1,2,1,41.1943,37.3,1.9672
C1=CC(=C(C=C1O)Cl)Cl,3.33,,,,,161.96,1,1,0,38.1268,20.23,2.699
C1=CC(=C(C=C1O)O)C(=O)C2=C(C=C(C=C2)O)O,2.6,0.0354,19.2,48.85056,,246.05,4,5,2,62.9757,97.99,1.74
C1=CC(=C(C=C1O)O)C(=O)O,1.63,,,,,154.03,3,3,1,36.7309,77.76,0.796
C1=CC(=C(C=C1O)O)C=O,1.02932,,,,,138.03,2,3,1,35.1591,57.53,0.9103
C1=CC(=C(C=C1O)O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O.O.O,1.54,5.73E-08,0,,,338.06,5,7,1,83.4716,194.36,0.3386
C1=CC(=C(C=C1O)O)Cl,1.79586,,,,,144,2,2,0,34.7816,40.46,1.7512
C1=CC(=C(C=C1OC2=C(C=C(C=C2I)CC(=O)O)I)I)O,4.82,,,,,621.76,2,3,4,104.1136,66.76,4.6254
C1=CC(=C(C=C1S(=O)(=O)N)S(=O)(=O)N)Cl,-0.39,,,,,269.95,2,4,2,54.1984,120.32,-0.3652
C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)C(=O)O,-0.69,,,,,245.98,3,4,3,50.1752,128.97,0.3297
C1=CC(=C(C=C1S(=O)(=O)O)N)O,-2.31,,,,,189.01,3,4,1,42.3338,100.62,0.2211
C1=CC(=C(C=C1S(=O)(=O)O)N)S(=O)(=O)O,-0.63,,,,,252.97,3,5,2,50.4836,134.76,-0.2378
C1=CC(=C(C=C1SC#N)[N+](=O)[O-])N,0.53,,,,,195.01,1,5,2,48.9788,92.95,1.75018
C1=CC(=C(C2=C1C(=O)C3=C(C=CC(=C3C2=O)O)O)O)O,1.85981,,,,,272.03,4,6,0,66.4082,115.06,1.2844
C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl,2.77,0.02799,0,,,240.97,1,2,1,58.7223,50.19,3.2398
C1=CC(=C(N=C1)C(=O)O)C(=O)O,0.26,,,,,167.02,2,3,2,38.1556,87.49,0.478
C1=CC(=C(N=C1)CO)O.Cl,-2.10872,,,,,161.02,2,3,1,39.0726,53.35,0.7013
C1=CC(=C(N=C1)N)N,-0.33,,,,,109.06,2,3,0,33.0618,64.93,0.246
C1=CC(=C[N+](=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N,-0.07,,,,,663.11,7,18,11,137.1583,321.09,-3.6479
C1=CC(=C[N+](=C1)[O-])C(=O)O,-0.31,,,,,139.03,1,2,1,32.3613,64.24,0.0182
C1=CC(=C[N+](=C1)[O-])CO,0.02,,,,,125.05,1,2,1,31.3248,47.17,-0.1877
C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,4.12,0.003583,37.05,94.266315,,248.04,1,3,1,57.1467,58.04,2.87488
C1=CC(=C2C(=C1[N+](=O)[O-])C(=O)C3=C(C=CC(=C3C2=O)O)[N+](=O)[O-])O,2.37,,,,,330.01,2,8,2,76.3874,160.88,1.6896
C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-],1.49,0.391,0,,,168.02,0,4,2,39.7508,86.28,1.503
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)Cl,2.03,,,,,184.99,0,3,2,43.2799,60.21,1.9738
C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)N,0.77,,,,,166.04,1,3,2,41.6143,86.23,0.6937
C1=CC(=CC(=C1)[N+](=O)[O-])C(F)(F)F,2.62,,,,,191.02,0,2,1,38.0984,43.14,2.6136
C1=CC(=CC(=C1)[N+](=O)[O-])C=O,1.47,,,,,151.03,0,3,2,38.4839,60.21,1.4073
C1=CC(=CC(=C1)[N+](=O)[O-])CCl,2.73,,,,,171.01,0,2,2,42.6534,43.14,2.3336
C1=CC(=CC(=C1)[N+](=O)[O-])N,1.37,,,,,138.04,1,3,1,37.5088,69.16,1.177
C1=CC(=CC(=C1)Br)C=O,2.38,,,,,183.95,0,1,1,39.5295,17.07,2.2616
C1=CC(=CC(=C1)Br)COC2=CC=C(C=C2)CCC(=O)O,,,128.82,327.756726,,334.02,1,2,6,80.8728,46.53,4.0453
C1=CC(=CC(=C1)C#N)C#N,0.8,,,,,128.04,0,2,0,35.872,47.58,1.42996
C1=CC(=CC(=C1)C(=O)Cl)C(=O)Cl,2.29,,,,,201.96,0,2,2,46.809,34.14,2.4446
C1=CC(=CC(=C1)C(=O)NN)C(=O)NN,-0.43,,,,,194.08,4,4,2,49.7492,110.24,-1.1064
C1=CC(=CC(=C1)C(=O)O)C(=O)O,1.65,,,,,166.03,2,2,2,40.3606,74.6,1.083
C1=CC(=CC(=C1)C(F)(F)F)/C(=N\OCCCCC(=O)O)/C2=CN=CC=C2,3.11,0.033,,,11.63832986,366.12,1,4,8,88.7588,71.78,4.1243
C1=CC(=CC(=C1)C(F)(F)F)C(=NNC(=O)NC2=CC=C(C=C2)OC(F)(F)F)CC3=CC=C(C=C3)C#N,6.23,,,,,506.12,2,4,6,118.1214,86.51,6.24418
C1=CC(=CC(=C1)C(F)(F)F)C(=O)CC2=CC=C(C=C2)C#N,3.63,,,,,289.07,0,2,3,70.6355,40.86,4.00248
C1=CC(=CC(=C1)C(F)(F)F)C(=O)O,2.95,,,,,190.02,1,1,1,38.4033,37.3,2.4036
C1=CC(=CC(=C1)C(F)(F)F)CC#N,2.31,,,,,185.05,0,1,1,40.761,23.79,2.77148
C1=CC(=CC(=C1)C2=C(C=CC(=C2)CCCCCCC3=CC(=C(C=C3)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=CC(=C5)CC(=O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)CC(=O)O,2.13,,,,,862.34,10,14,19,221.102,273.36,1.9778
C1=CC(=CC(=C1)C2=CC(=CC=C2)C(=O)O)C#N,,,8.13,20.685159,,223.06,1,2,2,63.5523,61.09,2.92348
C1=CC(=CC(=C1)C2=N[N-]C(=N2)C(=O)N)C3=C(C=CC(=C3)F)OCC(C(F)(F)F)(F)F.O.[K+],3.08,,,,,486.05,1,4,6,94.8107,123.7,-0.2385
C1=CC(=CC(=C1)Cl)[N+](=O)[O-],2.47,,,,,156.99,0,2,1,38.1064,43.14,2.2482
C1=CC(=CC(=C1)Cl)C(=O)O,2.68,,,,,156,1,1,1,38.4113,37.3,2.0382
C1=CC(=CC(=C1)Cl)C(C2=CC3=C(C=C2)N=CN3)N4C=CN=C4.Cl,3.81,,,,,344.06,1,3,3,94.2617,46.5,4.4723
C1=CC(=CC(=C1)Cl)C(F)(F)F,3.69,,,,,180,0,0,0,36.454,0,3.3588
C1=CC(=CC(=C1)Cl)CCl,3.48,,,,,159.98,0,0,1,41.009,0,3.0788
C1=CC(=CC(=C1)Cl)Cl,3.53,,200,508.86,,145.97,0,0,0,36.462,0,2.9934
C1=CC(=CC(=C1)Cl)N,1.88,,,,,127.02,1,1,0,35.8644,26.02,1.9222
C1=CC(=CC(=C1)Cl)N(CCO)CCO,1.54,,,,,215.07,2,3,5,57.8366,43.7,1.131
C1=CC(=CC(=C1)Cl)NC(=O)OCC#CCCl,3.01,,,,,257,1,2,2,64.9187,38.33,3.1307
C1=CC(=CC(=C1)Cl)NN=C(C#N)C#N,3.38,,,,,204.02,1,4,2,53.7357,71.97,2.15506
C1=CC(=CC(=C1)Cl)O,2.5,,,,,128,1,1,0,33.1168,20.23,2.0456
C1=CC(=CC(=C1)CNCCC2=C(C=CC=C2Cl)Cl)CCNC[C@@H](C3=C4C(=C(C=C3)O)NC(=O)S4)O,,,5.17,13.154031,,531.12,5,6,11,143.9587,97.38,4.8
C1=CC(=CC(=C1)F)CN2C3=C(C=C(C=C3)F)C=C2C(=O)NC4=CC5=C(C=C4)NC=C5,5.19,,,,,401.13,2,2,4,113.6499,49.82,5.7014
C1=CC(=CC(=C1)I)[N+](=O)[O-],2.94,,,,,248.93,0,2,1,45.8134,43.14,2.1994
C1=CC(=CC(=C1)I)CN=C(N)N.C1=CC(=CC(=C1)I)CN=C(N)N.OS(=O)(=O)O,1.86,,,,,647.95,6,4,4,131.523,203.4,1.4764
C1=CC(=CC(=C1)I)O,2.92986,,,,,219.94,1,1,0,40.8238,20.23,1.9968
C1=CC(=CC(=C1)N(CC2=CN=CC=C2)C3=CC(=C(C=C3)OC(F)F)OC(F)F)C(=O)O,5.01,0.0142,7.69,19.565667,,436.1,1,5,9,103.1873,71.89,5.3209
C1=CC(=CC(=C1)N)C(F)(F)F,2.28,,,,,161.05,1,1,0,35.8564,26.02,2.2876
C1=CC(=CC(=C1)N=C=O)C(F)(F)F,1.59,,,,,187.02,0,2,1,39.2255,29.43,2.6727
C1=CC(=CC(=C1)N2C(=O)C=CC2=O)N3C(=O)C=CC3=O,1.21,,,,,268.05,0,4,2,69.708,74.76,0.5454
C1=CC(=CC(=C1)NC(=O)C(=O)O)C2=NNN=N2,0.69,,,,,233.05,3,5,2,55.8792,120.86,-0.1102
C1=CC(=CC(=C1)NC(=O)C2=C(C(=CC(=C2)Br)Br)O)C(F)(F)F,4.79,,,,,436.89,2,2,2,82.904,49.33,5.1883
C1=CC(=CC(=C1)NC2=C(C=CC=N2)C(=O)O)C(F)(F)F,4.43,,,,,282.06,2,3,3,65.923,62.22,3.5422
C1=CC(=CC(=C1)O)[N+](=O)[O-],2,,,,,139.03,1,3,1,34.7612,63.37,1.3004
C1=CC(=CC(=C1)O)C(=O)O,1.5,,,,,138.03,2,2,1,35.0661,57.53,1.0904
C1=CC(=CC(=C1)O)C(CN)O.Cl,-0.91,,,,,189.06,3,3,2,49.369,66.48,0.8061
C1=CC(=CC(=C1)O)C(F)(F)F,2.94825,,,,,162.03,1,1,0,33.1088,20.23,2.411
C1=CC(=CC(=C1)O)C[C@@H](CO)[C@@H](CC2=CC(=CC=C2)O)CO,2.62,,,,,302.15,4,4,7,84.7732,80.92,2.1
C1=CC(=CC(=C1)O)N,0.21,,,,,109.05,2,2,0,32.5192,46.25,0.9744
C1=CC(=CC(=C1)O)O,0.8,0.7448,14.48,36.841464,,110.04,2,2,0,29.7716,40.46,1.0978
C1=CC(=CC(=C1)OC2=C(C=CC=N2)C(=O)NC3=C(C=C(C=C3)F)F)C(F)(F)F,4.9,,,,,394.07,1,3,4,90.0662,51.22,5.4232
C1=CC(=CC(=C1)OC2=CC=C(C=C2)N)OC3=CC=C(C=C3)N,3.56,,,,,292.12,2,4,4,88.2988,70.5,4.4356
C1=CC(=CC(=C1)OCCO)OCCO,1.01,,,,,198.09,2,4,6,51.6036,58.92,0.4288
C1=CC(=CC(=C1)S(=O)(=O)[O-])[N+](=O)[O-].[Na+],0.64,,,,,224.97,0,5,2,41.0596,100.34,-2.4971
C1=CC(=CC(=C1)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],-0.5,,,,,281.92,0,6,2,42.3684,114.4,-6.4972
C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N,1.08,,,,,248.06,2,4,2,67.1606,86.18,1.6838
C1=CC(=CC(=C1)S(=O)(=O)NCCNS(=O)(=O)C2=CC=CC(=C2)[N+](=O)[O-])[N+](=O)[O-],1.27,,,,,430.03,2,8,9,96.5698,178.62,0.7598
C1=CC(=CC(=C1)S(=O)(=O)O)N,-1.99,,,,,173.01,2,3,1,40.669,80.39,0.5155
C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O,3.24,3.08E-08,112,284.9616,,308.1,2,4,6,88.9126,74.6,3.3527
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O,3.3,5.86E-08,62.9,160.03647,,228.08,3,3,2,66.8064,60.69,2.9738
C1=CC(=CC=C1[C@@H](C(=O)O)N)O,-0.34,,,,,167.06,3,3,2,42.671,83.55,0.4766
C1=CC(=CC=C1[C@@H]2[C@H](C(=O)N2C3=CC=C(C=C3)F)CC[C@@H](C4=CC=C(C=C4)F)O)O,4.03,0.1,,,,409.15,2,3,6,108.8176,60.77,4.8883
C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-],1.14,0.34,0.723,1.8395289,,322.01,3,5,6,72.5667,112.7,0.909
C1=CC(=CC=C1[N+](=O)[O-])[As](=O)(O)O,1.42,,,,,246.95,2,3,2,43.6085,100.67,-0.8442
C1=CC(=CC=C1[N+](=O)[O-])[N+](=O)[O-],1.47,,,,,168.02,0,4,2,39.7508,86.28,1.503
C1=CC(=CC=C1[N+](=O)[O-])Cl,2.39,,400,1017.72,,156.99,0,2,1,38.1064,43.14,2.2482
C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)C(F)(F)F)[N+](=O)[O-],3.65,,,,,328.03,0,5,4,71.2688,95.51,4.3141
C1=CC(=CC=C1[N+](=O)[O-])OC2=C(C=C(C=C2)Cl)Cl,4.64,,,,,282.98,0,3,3,69.6324,52.37,4.6939
C1=CC(=CC=C1[N+](=O)[O-])OC2=CC=C(C=C2)[N+](=O)[O-],3.36,,,,,260.04,0,5,4,66.2668,95.51,3.2953
C1=CC(=CC=C1Br)Br,3.79,,,,,233.87,0,0,0,41.842,0,3.2116
C1=CC(=CC=C1C#N)C(=O)O,1.56,,,,,147.03,1,2,1,38.1163,61.09,1.25648
C1=CC(=CC=C1C#N)C(C2=CC=C(C=C2)C#N)N3C=NC=N3,2.18,0.41,,,0.31974362,285.1,0,5,3,79.577,78.29,2.65916
C1=CC(=CC=C1C#N)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C4=C5C(=NC=C4)N=CN5,,,67.61,172.020123,,430.15,3,4,4,128.5591,106.49,5.80758
C1=CC(=CC=C1C#N)Cl,2.47,,,,,137,0,1,0,36.167,23.79,2.21168
C1=CC(=CC=C1C#N)O,1.6,,,,,119.04,1,2,0,32.8218,44.02,1.26388
C1=CC(=CC=C1C(/C=C/C(=O)[O-])O)Cl.O.[Na+],1.42,,,,,252.02,1,3,3,54.1726,91.86,-3.1412
C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl,6.73,1.62E-06,199,506.3157,,315.94,0,0,2,80.632,0,6.1879
C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)O)O,4.42,,,,,280.01,2,2,2,73.9416,40.46,4.2923
C1=CC(=CC=C1C(=N)N)OCCCOC2=CC=C(C=C2)C(=N)N,2.29,,,,,312.16,4,4,8,90.5232,118.2,2.10264
C1=CC(=CC=C1C(=O)C(=O)C2=CC=C(C=C2)Br)Br,4.02,,,,,365.89,0,2,3,76.945,34.14,4.2772
C1=CC(=CC=C1C(=O)C2=C(C(=C(C=C2)O)O)O)O,2.35,,,,,246.05,4,5,2,62.9757,97.99,1.74
C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2)O)O)O,2.71,0.0196,21.1,53.68473,,230.06,3,4,2,61.3109,77.76,2.0344
C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)Cl,4.36,,,,,250,0,1,2,66.3365,17.07,4.2244
C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)Cl)O,3.45,,,,,232.03,1,2,2,62.9913,37.3,3.2766
C1=CC(=CC=C1C(=O)C2=CC=C(C=C2)O)O,2.89,,,,,214.06,2,3,2,59.6461,57.53,2.3288
C1=CC(=CC=C1C(=O)CBr)O,2.57,,,,,213.96,1,2,2,46.2313,37.3,1.9698
C1=CC(=CC=C1C(=O)CCCCl)F,2.76,,,,,200.04,0,1,4,50.6845,17.07,3.0274
C1=CC(=CC=C1C(=O)CCl)OC2=CC=C(C=C2)C(=O)CCl,4.07,,,,,322.02,0,3,6,83.059,43.37,4.3219
C1=CC(=CC=C1C(=O)Cl)[N+](=O)[O-],1.83,,,,,184.99,0,3,2,43.2799,60.21,1.9738
C1=CC(=CC=C1C(=O)Cl)C(=O)Cl,2.06,,,,,201.96,0,2,2,46.809,34.14,2.4446
C1=CC(=CC=C1C(=O)Cl)Cl,3,,,,,173.96,0,1,1,41.6355,17.07,2.719
C1=CC(=CC=C1C(=O)N)[N+](=O)[O-],0.81,,,,,166.04,1,3,2,41.6143,86.23,0.6937
C1=CC(=CC=C1C(=O)N)N,-0.4,,,,,136.06,2,2,1,39.3723,69.11,0.3677
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=NC(=N3)N)N,-0.05,0.75,0,,,440.16,6,10,9,113.4813,219.33,0.2441
C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)N=C(N3)N,-0.03,0.0436,0,,,441.14,6,9,9,111.8946,213.28,-0.0448
C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N)N,2.3,,,,,227.11,3,3,2,69.662,81.14,2.1033
C1=CC(=CC=C1C(=O)NCC(=O)O)[N+](=O)[O-],0.55,,,,,224.04,2,4,4,53.0654,109.54,0.4092
C1=CC(=CC=C1C(=O)NCC(=O)O)N,-0.89,,,,,194.07,3,3,3,50.8234,92.42,0.0832
C1=CC(=CC=C1C(=O)NCCC(=O)O)N/N=C\2/C=CC(=O)C(=C2)C(=O)O,-0.1,,,,,357.1,4,6,7,91.9515,145.16,0.8089
C1=CC(=CC=C1C(=O)NN=CC2=CC=C(O2)[N+](=O)[O-])O,1.09,,,,,275.05,2,6,4,68.5294,117.97,1.6573
C1=CC(=CC=C1C(=O)NP(=O)(N)N)F,0.5,,,,,217.04,3,2,2,49.8475,98.21,0.581
C1=CC(=CC=C1C(=O)O)[Hg]Cl,4.06,,,,,357.97,1,1,2,38.8883,37.3,1.2464
C1=CC(=CC=C1C(=O)O)[N+](=O)[O-],1.88,,,,,167.02,1,3,2,40.0557,80.44,1.293
C1=CC(=CC=C1C(=O)O)Cl,2.65,,,,,156,1,1,1,38.4113,37.3,2.0382
C1=CC(=CC=C1C(=O)O)N,0.82,0.766,0,,,137.05,2,2,1,37.8137,63.32,0.967
C1=CC(=CC=C1C(=O)O)O,1.58,,,,,138.03,2,2,1,35.0661,57.53,1.0904
C1=CC(=CC=C1C(=O)O)OCCCOC2=CC=C(C=C2)C(=O)O,2.67,,,,,316.09,2,4,8,82.4096,93.06,2.9309
C1=CC(=CC=C1C(=O)O)OCCN2C=CN=C2,1.73,,,,,232.08,1,4,5,61.1233,64.35,1.6603
C1=CC(=CC=C1C(=O)O)S(=O)(=O)N,0.5,,,,,201.01,2,3,2,44.7745,97.46,0.0322
C1=CC(=CC=C1C(=O)O)S(=O)(=O)N(Cl)Cl,1.4,,,,,268.93,1,3,3,54.1321,74.68,1.6831
C1=CC(=CC=C1C(=O)OCC(CO)O)N,-0.77,,,,,211.08,3,5,4,54.2295,92.78,-0.2212
C1=CC(=CC=C1C(=O)OCCCOC(=O)C2=CC=C(C=C2)N)N,3.1,,,,,314.13,2,6,6,86.8908,104.64,2.2549
C1=CC(=CC=C1C(=O)OCCO)C(=O)OCCO,0.821336,,,,,254.08,2,6,6,61.1786,93.06,-0.0152
C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl,3.22,,,,,405.98,1,5,3,99.3827,91.54,3.53648
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl,5.02,1.57E-08,27.8,70.73154,,367.91,1,1,2,86.1928,20.23,5.5995
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(=O)O)Cl,4.64,,,,,280.01,1,1,3,72.3828,37.3,4.2099
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,6.91,3.60E-08,12.5,31.80375,,351.91,0,0,2,85.037,0,6.4955
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,6.13,0.03115,0,,,317.95,0,0,3,80.241,0,5.929
C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O,4.02,0.00685,125,318.0375,,336.06,2,2,2,69.1036,40.46,4.5085
C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl)O,4.62,,136.5,347.29695,,315.98,2,2,2,78.3466,40.46,4.5999
C1=CC(=CC=C1C(CC(=O)O)CN)Cl,-0.95,0.69,,,0.576257289,213.06,2,2,4,55.5002,63.32,1.857
C1=CC(=CC=C1C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,4.62,,,,,309.84,0,0,0,64.916,0,5.34
C1=CC(=CC=C1C(Cl)(Cl)Cl)Cl,4,,,,,227.91,0,0,0,50.689,0,4.1667
C1=CC(=CC=C1C(CO)C2=CC=C(C=C2)Cl)Cl,4.21,,,,,266.03,1,1,3,71.8328,20.23,4.1176
C1=CC(=CC=C1C(F)(F)F)Cl,3.66,,,,,180,0,0,0,36.454,0,3.3588
C1=CC(=CC=C1C(F)(F)F)NS(=O)(=O)C2=CC3=C(C=C2)SC(=N3)CO,,,15.49,39.411207,,388.02,2,5,4,87.7953,79.29,3.6082
C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl,-0.51,0.14,,,,304.07,2,3,8,79.4102,66.56,1.925
C1=CC(=CC=C1C[C@@H](C(=O)O)N)O,-2.25,,,,,181.07,3,3,3,47.422,83.55,0.3466
C1=CC(=CC=C1C=CC(=O)O)C=CC(=O)O,1.99,,,,,218.06,2,2,4,59.7816,74.6,1.8822
C1=CC(=CC=C1C=NN/C(=N/N=CC2=CC=C(C=C2)Cl)/N)Cl,2.8,,,,,333.05,2,3,4,92.8501,75.13,3.2657
C1=CC(=CC=C1C=O)[N+](=O)[O-],1.56,,,,,151.03,0,3,2,38.4839,60.21,1.4073
C1=CC(=CC=C1C=O)C(=O)O,1.76,,,,,150.03,1,2,2,38.7888,54.37,1.1973
C1=CC(=CC=C1C=O)Cl,2.1,,,,,140,0,1,1,36.8395,17.07,2.1525
C1=CC(=CC=C1C=O)F,1.54,,,,,124.03,0,1,1,31.7875,17.07,1.6382
C1=CC(=CC=C1C2=C(C(=C(N2)C(F)(F)F)Br)C#N)Cl,4.38,,,,,347.93,1,1,1,68.6557,39.58,4.98808
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O,2.16,,,,,286.05,4,6,1,74.5792,111.13,2.2824
C1=CC(=CC=C1C2=C(N3C=CSC3=N2)/C=N/OCC4=CC(=C(C=C4)Cl)Cl)Cl,3.81644,,,,,434.98,0,5,5,112.36,38.89,6.5737
C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)C(=O)O)C(F)(F)F)C(F)(F)F,,,9.33,23.738319,,400.06,1,3,3,85.9633,55.12,5.2751
C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)C(F)(F)F,,,18.2,46.30626,,435.05,1,4,3,90.3772,77.98,4.2243
C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O,3.02,9.57E-05,138,351.1134,,270.05,3,5,1,72.9144,90.9,2.5768
C1=CC(=CC=C1C2=CC=C(C=C2)F)N,3.08,,,,,187.08,1,1,1,56.2484,26.02,3.0749
C1=CC(=CC=C1C2=CC=C(C=C2)O)O,3.11,,,,,186.07,2,2,1,55.2076,40.46,2.7648
C1=CC(=CC=C1C2=CN=C(C=C2)C([C@](CN3C=NN=N3)(C4=C(C=C(C=C4)F)F)O)(F)F)OCC(F)(F)F,4.69,0.004,,,,527.12,1,7,8,113.1888,85.95,4.6342
C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O,3.24,0.0553,15.4,39.18222,,254.06,2,4,1,71.2496,70.67,2.8712
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O,2.96,0.02426,18.69,47.552967,,270.05,3,5,1,72.9144,90.9,2.5768
C1=CC(=CC=C1C2=CSC(=N2)N)[N+](=O)[O-],2.38,,,,,221.03,1,5,2,58.6168,82.05,2.3005
C1=CC(=CC=C1C2=CSC(=N2)NN)[N+](=O)[O-],1.61,,,,,236.04,2,6,3,62.0145,94.08,2.0039
C1=CC(=CC=C1C2=CSC(=N2)NN)N,1.3,,,,,206.06,3,5,2,59.7725,76.96,1.6779
C1=CC(=CC=C1C2=NC(=CS2)CC(=O)O)Cl,3.26,,,,,253,1,3,3,63.8998,50.19,3.0906
C1=CC(=CC=C1CBr)[N+](=O)[O-],2.82,,,,,214.96,0,2,2,45.7274,43.14,2.4897
C1=CC(=CC=C1CBr)Br,4.01,,,,,247.88,0,0,1,46.773,0,3.344
C1=CC(=CC=C1CC#N)Br,2.44082,,,,,194.97,0,1,1,43.459,23.79,2.51518
C1=CC(=CC=C1CC#N)Cl,2.47,,,,,151.02,0,1,1,40.769,23.79,2.40608
C1=CC(=CC=C1CC(C(=O)O)N)Cl,-0.47,,,,,199.04,2,2,3,50.7672,63.32,1.2944
C1=CC(=CC=C1CC(C(=O)O)N)F,-1.89,,,,,183.07,2,2,3,45.7152,63.32,0.7801
C1=CC(=CC=C1CC2=CC=C(C=C2)N3C(=O)C=CC3=O)N4C(=O)C=CC4=O,3.72,,,,,358.1,0,4,4,98.956,74.76,2.1362
C1=CC(=CC=C1CC2=CC=C(C=C2)O)O,2.91,,25.5,64.87965,,200.08,2,2,2,59.0196,40.46,2.6886
C1=CC(=CC=C1CCC(=O)C2=C(C=C(C=C2O)O)O)O,2.85,,,,,274.08,4,5,4,72.1947,97.99,2.3245
C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl,1.71,0.01,,,,303.08,1,2,9,80.6688,40.54,3.3779
C1=CC(=CC=C1CCl)[N+](=O)[O-],2.71,,,,,171.01,0,2,2,42.6534,43.14,2.3336
C1=CC(=CC=C1CCl)Cl,3.18212,,,,,159.98,0,0,1,41.009,0,3.0788
C1=CC(=CC=C1CCNS(=O)(=O)C2=CC=C(C=C2)Cl)CC(=O)O,3.23,,,,,353.05,2,3,7,88.1263,83.47,2.4881
C1=CC(=CC=C1CCO)[N+](=O)[O-],1.12,,,,,167.06,1,3,3,43.8862,63.37,1.1296
C1=CC(=CC=C1CCO)NC2=C3C(=C(C=C2)O)C(=O)C4=C(C=CC(=C4C3=O)[N+](=O)[O-])O,3.46,,,,,420.1,4,8,5,110.2475,150,3.0598
C1=CC(=CC=C1CCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O,-0.67,,,,,300.12,5,7,5,71.53,119.61,-1.2488
C1=CC(=CC=C1Cl)Cl,3.44,0.02291,130,330.759,,145.97,0,0,0,36.462,0,2.9934
C1=CC(=CC=C1CN)S(=O)(=O)N.Cl,-0.03,,,,,222.02,2,3,2,52.9546,86.18,0.2145
C1=CC(=CC=C1CN2C=CN=C2)/C=C/C(=O)O.Cl,1.27,,,,,264.07,1,3,4,71.6888,55.12,2.451
C1=CC(=CC=C1CO)[N+](=O)[O-],1.26,,,,,153.04,1,3,2,39.0192,63.37,1.0871
C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-],4.2,0.00553,6.02,15.316686,,443.02,1,5,6,106.4519,90.42,5.4537
C1=CC(=CC=C1CSC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-],4.25,,,,,459,1,5,6,112.9579,81.19,6.1703
C1=CC(=CC=C1F)Br,3.08,,,,,173.95,0,0,0,34.1,0,2.5882
C1=CC(=CC=C1N)[As](=O)(O)[O-].[Na+],0.61,,,,,238.95,2,3,1,39.1477,86.38,-4.7982
C1=CC(=CC=C1N)[As](=O)(O)O,0.61,,,,,216.97,3,2,1,41.3665,83.55,-1.1702
C1=CC(=CC=C1N)[N+](=O)[O-],1.39,1.82E-06,23.6,60.04548,,138.04,1,3,1,37.5088,69.16,1.177
C1=CC(=CC=C1N)Br,2.26,,,,,170.97,1,1,0,38.5544,26.02,2.0313
C1=CC(=CC=C1N)F,1.15,,,,,111.05,1,1,0,30.8124,26.02,1.4079
C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N,2.41,,,,,212.11,2,4,2,65.8848,76.76,3.2664
C1=CC(=CC=C1N)O,0.04,,,,,109.05,2,2,0,32.5192,46.25,0.9744
C1=CC(=CC=C1N)OC2=CC(=C(C=C2)N)N,1.92,,,,,215.11,3,4,2,66.1952,87.29,2.2255
C1=CC(=CC=C1N)OC2=CC=C(C=C2)Cl,3.96,,,,,219.05,1,2,2,62.3804,35.25,3.7145
C1=CC(=CC=C1N)OC2=CC=C(C=C2)N,1.36,0.3284,0,,,200.09,2,3,2,61.7828,61.27,2.6433
C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)N,0.97,0.295,0,,,248.06,2,4,2,67.1606,86.18,1.6838
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C1=CC=C(C(=C1)C(=O)O)C(=O)OCCCC(=O)O,1.91042,,,,,252.06,2,4,6,60.5536,100.9,1.4064
C1=CC=C(C(=C1)C(=O)O)Cl,2.05,,,,,156,1,1,1,38.4113,37.3,2.0382
C1=CC=C(C(=C1)C(=O)O)N,1.21,,,,,137.05,2,2,1,37.8137,63.32,0.967
C1=CC=C(C(=C1)C(=O)O)N2C=C(C(=O)C3=CC(=C(C=C32)Cl)NC4=C(C=C(C=C4Cl)F)F)C(=O)O,4.27,,,,,504.01,3,5,5,123.1243,108.63,5.7157
C1=CC=C(C(=C1)C(=O)O)NC2=CC=CC(=C2)C(F)(F)F,5.24,,,,,281.07,2,2,3,68.128,49.33,4.1472
C1=CC=C(C(=C1)C(=O)O)OP(=O)(O)O,0.27,,,,,218,3,3,3,46.0734,104.06,0.8563
C1=CC=C(C(=C1)C(=O)O)S,2.39,,,,,154.01,2,2,1,40.6533,37.3,1.6735
C1=CC=C(C(=C1)C(=O)OC2=CC=CC=C2C(=O)O)O,2.88,,,,,258.05,2,4,3,66.4666,83.83,2.3096
C1=CC=C(C(=C1)C(=O)OCC(CO)O)N,-1.03,,,,,211.08,3,5,4,54.2295,92.78,-0.2212
C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC(=CC3=NC=C2)Cl.Cl,2.58,,,,,408.06,3,6,6,107.1008,91.68,3.5636
C1=CC=C(C(=C1)C(=O)OCC(CO)O)NC2=C3C=CC=C(C3=NC=C2)C(F)(F)F,1.72,,,,,406.11,3,6,6,99.8448,91.68,3.5072
C1=CC=C(C(=C1)C(=O)OCCO)O,1.25,,,,,182.06,2,4,3,45.4751,66.76,0.5413
C1=CC=C(C(=C1)C(=O)OCCOCCO)NC2=CC=CC(=C2)C(F)(F)F,3.37,,,,,369.12,2,5,8,89.356,67.79,3.6147
C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,3.59,0.03671,3.788,9.6378084,,330.03,1,3,3,87.0368,46.01,4.0676
C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,6.92,1.59E-08,15.3,38.92779,,351.91,0,0,2,85.037,0,6.4955
C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl,6.77,,,,,317.95,0,0,3,80.241,0,5.929
C1=CC=C(C(=C1)C(C2=CC=C(C=C2)F)(C3=CN=CN=C3)O)Cl,3.18,,,,,314.06,1,3,3,81.9848,46.01,3.5533
C1=CC=C(C(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C(=O)O,2.61,0.00918,1.85,4.706955,,320.1,3,3,4,90.5599,77.76,3.9762
C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F,2.29,,,,,301.1,1,4,4,75.8208,50.94,2.4924
C1=CC=C(C(=C1)C(F)(F)F)[N+](=O)[O-],2.58,,,,,191.02,0,2,1,38.0984,43.14,2.6136
C1=CC=C(C(=C1)C(F)(F)F)Cl,3.53,,,,,180,0,0,0,36.454,0,3.3588
C1=CC=C(C(=C1)C(F)(F)F)N2C=CN=C2,2.43,,,,,212.06,0,2,1,48.566,17.82,2.8911
C1=CC=C(C(=C1)C(F)(F)F)NNC2=C3C(=CC(=CC3=O)S(=O)(=O)[O-])C=CC2=N.[Na+],3.57,,,,,433.03,3,7,4,92.9653,122.18,-0.59223
C1=CC=C(C(=C1)C=CC2=CC=C(C=C2)C3=CC=C(C=C3)C=CC4=CC=CC=C4S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],5.6,,,,,562.05,0,6,7,138.5444,114.4,-0.4894
C1=CC=C(C(=C1)C=O)[N+](=O)[O-],1.74,,,,,151.03,0,3,2,38.4839,60.21,1.4073
C1=CC=C(C(=C1)C=O)C=O,0.97,,,,,134.04,0,2,2,37.217,34.14,1.3116
C1=CC=C(C(=C1)C=O)Cl,2.33,,,,,140,0,1,1,36.8395,17.07,2.1525
C1=CC=C(C(=C1)C=O)O,1.81,,,,,122.04,1,2,1,33.4943,37.3,1.2047
C1=CC=C(C(=C1)C=O)S(=O)(=O)[O-].[Na+],0.59,,,,,207.98,0,4,2,39.7927,74.27,-2.5928
C1=CC=C(C(=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)O,3.57,,,,,266.06,1,1,2,63.8393,37.3,4.0706
C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl,2.96,0.03201,17.28,43.965504,,342.03,1,2,3,94.0882,41.99,5.3077
C1=CC=C(C(=C1)C2=CC=CC=C2Cl)Cl,4.95,,,,,222,0,0,1,61.898,0,4.6604
C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC(=CC=C3)C(=O)O)F,2.93,,,,,284.06,1,4,3,72.0873,76.22,3.2409
C1=CC=C(C(=C1)C2=NC(=NO2)C3=CC=NC=C3)Cl,3.43,,,,,257.04,0,4,2,67.975,51.81,3.452
C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl,2.39,0.09,0.7399,1.88252757,18.65212528,320.01,2,3,1,83.1795,61.69,3.1013
C1=CC=C(C(=C1)C2=NN=C(N=N2)C3=CC=CC=C3Cl)Cl,3.1,,0,,,302.01,0,4,2,78.514,51.56,3.9074
C1=CC=C(C(=C1)C2C(O2)(CN3C=NC=N3)C4=CC=C(C=C4)F)Cl,3.072,0.0575,0,,,329.07,0,4,4,83.378,43.24,3.7376
C1=CC=C(C(=C1)CC#N)[N+](=O)[O-],1.3,,,,,162.04,0,3,2,42.4134,66.93,1.66088
C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl,3.71,0.017,0.0066,0.01679238,,311.01,3,3,4,79.1913,69.56,4.0697
C1=CC=C(C(=C1)CC(=O)O)OC2=C(C=C(C=C2)Cl)Cl,4.8,,,,,296,1,2,4,74.3178,46.53,4.4128
C1=CC=C(C(=C1)CC(=O)OCC(=O)O)NC2=C(C=CC=C2Cl)Cl,3.51,0.01,,,43.85831096,353.02,2,4,6,88.4855,75.63,3.9073
C1=CC=C(C(=C1)CC2=CC=C(C=C2)O)O,3.15,0.0426,56.8,144.51624,,200.08,2,2,2,59.0196,40.46,2.6886
C1=CC=C(C(=C1)CC2=CC=CC=C2O)O,3.4,0.041,83.5,212.44905,,200.08,2,2,2,59.0196,40.46,2.6886
C1=CC=C(C(=C1)CCl)[N+](=O)[O-],2.55,,,,,171.01,0,2,2,42.6534,43.14,2.3336
C1=CC=C(C(=C1)CCl)CCl,3.1,,,,,174,0,0,2,45.556,0,3.1642
C1=CC=C(C(=C1)CCl)Cl,3.56,,,,,159.98,0,0,1,41.009,0,3.0788
C1=CC=C(C(=C1)CCO)[N+](=O)[O-],1.32,,,,,167.06,1,3,3,43.8862,63.37,1.1296
C1=CC=C(C(=C1)Cl)Cl,3.43,,,,,145.97,0,0,0,36.462,0,2.9934
C1=CC=C(C(=C1)CN)SC2=CC=CC=C2CO,2.39,,,,,245.09,2,3,4,70.8212,46.25,2.7888
C1=CC=C(C(=C1)CO)O,0.73,,,,,124.05,2,2,1,34.0296,40.46,0.8845
C1=CC=C(C(=C1)N)[N+](=O)[O-],1.85,,,,,138.04,1,3,1,37.5088,69.16,1.177
C1=CC=C(C(=C1)N)Cl,1.9,,,,,127.02,1,1,0,35.8644,26.02,1.9222
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3,2.03,,0.7,1.78101,,376.15,3,5,6,106.5113,106.34,3.3425
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC3=NC=CC(=N3)C4=CN=CC=C4,3.47,,7.5,19.08225,,396.17,3,6,6,117.8393,105.82,3.9852
C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)N,2.3,,,,,227.11,3,3,2,69.662,81.14,2.1033
C1=CC=C(C(=C1)N)O,0.62,,,,,109.05,2,2,0,32.5192,46.25,0.9744
C1=CC=C(C(=C1)N)S,1.43132,,,,,125.03,2,2,0,38.1064,26.02,1.5575
C1=CC=C(C(=C1)N)S(=O)(=O)O,-2.06,,,,,173.01,2,3,1,40.669,80.39,0.5155
C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,3.88,,22.5,57.24675,,273.96,1,4,2,64.5817,50.7,3.5754
C1=CC=C(C(=C1)O)[Hg]Cl,3.9,,,,,329.97,1,1,1,33.5938,20.23,1.2538
C1=CC=C(C(=C1)O)Br,2.35,,,,,171.95,1,1,0,35.8068,20.23,2.1547
C1=CC=C(C(=C1)O)Cl,2.15,,,,,128,1,1,0,33.1168,20.23,2.0456
C1=CC=C(C(=C1)O)F,1.71,,,,,112.03,1,1,0,28.0648,20.23,1.5313
C1=CC=C(C(=C1)O)I,2.65185,,,,,219.94,1,1,0,40.8238,20.23,1.9968
C1=CC=C(C(=C1)O)O,0.88,0.0268,42.3,107.62389,,110.04,2,2,0,29.7716,40.46,1.0978
C1=CC=C(C(=C1)OC(F)(F)F)S(=O)(=O)N,1.27,,,,,241,1,3,2,44.4982,69.39,1.2326
C1=CC=C(C(=C1)S(=O)(=O)N)Cl,0.74,,,,,190.98,1,2,1,42.8252,60.16,0.9874
C1=CC=C(C(=C1)S)Cl,3.03,,,,,143.98,1,1,0,38.704,0,2.6287
C1=CC=C(C(=O)C=C1)O,0.53,,,,,122.04,1,2,0,34.3768,37.3,0.7524
C1=CC=C(C=C1)/C(=C(/C2=CC=CC=C2)\C3=CC=C(C=C3)OCCO)/CCCl,5.56,0.01,,,84.64579583,378.14,1,2,8,113.1598,29.46,5.6457
C1=CC=C(C=C1)/C(=C\CCCCC(=O)O)/C2=CN=CC=C2,4.39,,,,,281.14,1,2,7,83.8618,50.19,4.1583
C1=CC=C(C=C1)/C=C/C(=O)O,2.13,0.0499,,,,148.05,1,1,2,43.1118,37.3,1.7844
C1=CC=C(C=C1)/C=C/S(=O)(=O)[N-]C(=O)C2=C(C=C(C=C2)F)Cl.[Na+],3.55,,,,,361,0,3,4,83.4953,65.31,0.9977
C1=CC=C(C=C1)[As]=O,3.87,,,,,167.96,0,1,1,32.5165,17.07,0.3616
C1=CC=C(C=C1)[Bi](C2=CC=CC=C2)(C3=CC=CC=C3)(Cl)Cl,7.63,,,,,510.04,0,0,3,95.688,0,3.5818
C1=CC=C(C=C1)[Bi](C2=CC=CC=C2)C3=CC=CC=C3,9.27,,,,,440.1,0,0,3,83.982,0,2.2028
C1=CC=C(C=C1)[C@H](C(=O)O)O,0.62,,,,,152.05,2,2,2,39.0376,57.53,0.8046
C1=CC=C(C=C1)[C@H](CNC2=CC=C(C=C2)CCNC[C@@H](C3=CC(=C(C=C3)O)NC=O)O)O,1.26,,3,7.6329,,435.22,6,6,12,125.6605,113.85,2.9717
C1=CC=C(C=C1)[C@H](CNCCC2=CC=C(C=C2)NC(=O)CC3=CSC(=N3)N)O,2.89,0.29,,,25.39630278,396.16,4,6,9,113.2776,100.27,2.7722
C1=CC=C(C=C1)[C@H](CNCCOC2=CC=C(C=C2)CC(=O)O)O.Cl,2.03,,,,,351.12,3,4,9,94.7963,78.79,2.4375
C1=CC=C(C=C1)[Hg]C2=CC=CC=C2,5.61,,,,,356.05,0,0,2,52.152,0,1.7199
C1=CC=C(C=C1)[Hg]Cl,4.3,,,,,313.98,0,0,1,31.929,0,1.5482
C1=CC=C(C=C1)[N+](=O)[O-],1.85,0.3844,8.168,20.7818424,,123.03,0,2,1,33.0964,43.14,1.5948
C1=CC=C(C=C1)[P+](=O)O,0.67,,,,,141.01,1,1,1,35.9013,37.3,1.0466
C1=CC=C(C=C1)[P+](CCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-],4.12,,,,,442.07,1,1,8,111.5018,37.3,1.2394
C1=CC=C(C=C1)[Sb](C2=CC=CC=C2)C3=CC=CC=C3,8.99,,,,,352.02,0,0,3,83.982,0,2.2028
C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(C3=CC=CC=C3)O,4.7,,,,,276.1,1,1,3,86.2008,20.23,1.6458
C1=CC=C(C=C1)[Si](C2=CC=CC=C2)(Cl)Cl,4.76,,,,,251.99,0,0,2,69.612,0,2.7206
C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)Cl,6.82,,,,,385.99,0,0,3,89.835,0,2.8923
C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)(C3=CC=CC=C3)F,6.74,,,,,370.02,0,0,3,85.09,0,2.623
C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O,5.13,,7.749,19.7157807,,369.03,0,0,3,87.5958,31.5,1.3781
C1=CC=C(C=C1)Br,2.99,,,,,155.96,0,0,0,34.142,0,2.4491
C1=CC=C(C=C1)C#N,1.56,,,,,103.04,0,1,0,31.157,23.79,1.55828
C1=CC=C(C=C1)C(=CC=O)C2=CC=CC=C2,3.28,,,,,208.09,0,1,3,66.027,17.07,3.3172
C1=CC=C(C=C1)C(=N)N.Cl,0.79,,,,,156.05,2,1,1,44.7061,49.87,1.39247
C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)[N+](=O)[O-],3.41,,,,,253.07,0,3,4,72.9029,60.21,3.4909
C1=CC=C(C=C1)C(=O)C(=O)C2=CC=CC=C2,3.38,,,,,210.07,0,2,3,61.545,34.14,2.7522
C1=CC=C(C=C1)C(=O)C(Cl)Cl,2.49,,,,,187.98,0,1,2,46.2665,17.07,2.673
C1=CC=C(C=C1)C(=O)C=O,0.85,,,,,134.04,0,2,2,36.8365,34.14,1.0682
C1=CC=C(C=C1)C(=O)C2=C(C(=C(C=C2)O)O)O,2.83,0.0185,94.1,239.41863,,230.06,3,4,2,61.3109,77.76,2.0344
C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)O)O,2.6,0.0113,39.3,99.99099,,214.06,2,3,2,59.6461,57.53,2.3288
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)N,3.24,,,,,231.05,1,2,2,65.7389,43.09,3.1532
C1=CC=C(C=C1)C(=O)C2=C(C=CC(=C2)Cl)O,3.44,,,,,232.03,1,2,2,62.9913,37.3,3.2766
C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)O,3.15,,,,,198.07,1,2,2,57.9813,37.3,2.6232
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,3.36,,,,,216.03,0,1,2,61.3265,17.07,3.571
C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)O,3.07,,,,,198.07,1,2,2,57.9813,37.3,2.6232
C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)[O-].[Na+],3.49,,,,,277.07,1,4,4,69.4399,83.22,-2.2038
C1=CC=C(C=C1)C(=O)C2=CC=CC(=C2N)CC(=O)N,2.53,,,,,254.11,2,3,4,73.6273,86.18,1.5276
C1=CC=C(C=C1)C(=O)C2=CC=CC=C2O,3.52,,,,,198.07,1,2,2,57.9813,37.3,2.6232
C1=CC=C(C=C1)C(=O)CBr,2.19,,,,,197.97,0,1,2,44.5665,17.07,2.2642
C1=CC=C(C=C1)C(=O)CC(=O)C(F)(F)F,2.64,,,,,216.04,0,2,3,46.4515,34.14,2.3908
C1=CC=C(C=C1)C(=O)CC(=O)C2=CC=CC=C2,3.05,,,,,224.08,0,2,4,66.162,34.14,3.1423
C1=CC=C(C=C1)C(=O)CCl,2.39,,,,,154.02,0,1,2,41.4925,17.07,2.1081
C1=CC=C(C=C1)C(=O)Cl,2.24,,,,,140,0,1,1,36.6255,17.07,2.0656
C1=CC=C(C=C1)C(=O)N,0.64,,,,,121.05,1,1,1,34.9599,43.09,0.7855
C1=CC=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)NC3=CC=C(C=C3)C(=O)[O-].[Na+],2.8,,,,,426.12,3,5,7,108.9092,118.56,-1.2605
C1=CC=C(C=C1)C(=O)NC2=CC(=C(C=C2)C(=O)O)O,3.04,,,,,257.07,3,3,3,69.4613,86.63,2.3427
C1=CC=C(C=C1)C(=O)NC2=CC=CC=C2SSC3=CC=CC=C3NC(=O)C4=CC=CC=C4,5.67,,,,,456.1,2,4,7,133.3884,58.2,6.9906
C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)C(=O)C(=NNC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)[O-])C(=C3)S(=O)(=O)[O-].[Na+].[Na+],2.89,4.05E-05,1.492,3.7960956,,675.05,2,12,8,158.9228,209.68,-1.1831
C1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3S2,3.45,,77.62,197.488566,,254.05,1,3,2,74.0152,41.99,3.5486
C1=CC=C(C=C1)C(=O)NCC(=O)O,0.31,,,,,179.06,2,2,3,46.411,66.4,0.501
C1=CC=C(C=C1)C(=O)NCCC(=O)O,1.06,0.17,,,33.82352941,193.07,2,2,4,51.028,66.4,0.8911
C1=CC=C(C=C1)C(=O)NN,0.19,,,,,136.06,2,2,1,38.0956,55.12,0.2901
C1=CC=C(C=C1)C(=O)NO,0.26,,,,,137.05,2,2,1,35.6947,49.33,0.8056
C1=CC=C(C=C1)C(=O)NOCC(=O)O,-0.27,,,,,195.05,2,3,4,47.496,75.63,0.4326
C1=CC=C(C=C1)C(=O)NS(=O)(=O)C2=CC=C(C=C2)N,1.41,,,,,276.06,2,4,3,71.9484,89.26,1.3875
C1=CC=C(C=C1)C(=O)O[C@H]([C@H](C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O,2.29,,,,,358.07,2,6,7,86.5626,127.2,1.6068
C1=CC=C(C=C1)C(=O)OC(=O)C2=CC=CC=C2,2.26,,,,,226.06,0,3,2,62.63,43.37,2.6838
C1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)O,3.28799,,,,,214.06,1,3,2,59.5073,46.53,2.6114
C1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)O,3.29672,,,,,214.06,1,3,2,59.5073,46.53,2.6114
C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2,3.59,,,,,198.07,0,2,2,57.8425,26.3,2.9058
C1=CC=C(C=C1)C(=O)OC2=CC=CC3=C2N=CC=C3,3.99,,,,,249.08,0,3,2,73.1435,39.19,3.454
C1=CC=C(C=C1)C(=O)OCC(COC(=O)C2=CC=CC=C2)(COC(=O)C3=CC=CC=C3)COC(=O)C4=CC=CC=C4,5.32,,,,,552.18,0,8,12,149.331,105.2,5.4008
C1=CC=C(C=C1)C(=O)OCCCCCCOC(=O)C2=CC=CC=C2,3.87,,,,,326.15,0,4,9,91.917,52.6,4.2608
C1=CC=C(C=C1)C(=O)OCCCCCOC(=O)C2=CC=CC=C2,4.07,,,,,312.14,0,4,8,87.3,52.6,3.8707
C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2,2.72,,843,2144.8449,,314.12,0,5,8,84.268,61.83,2.717
C1=CC=C(C=C1)C(=O)OCCOCCOCCOC(=O)C2=CC=CC=C2,2.83,,,,,358.14,0,6,11,95.087,71.06,2.7336
C1=CC=C(C=C1)C(=O)OOC(=O)C2=CC=CC=C2,3.46,,,,,242.06,0,4,2,63.715,52.6,2.6154
C1=CC=C(C=C1)C(=O)SCC(=O)NCC(=O)NCC(=O)NCC(=O)O,-0.44,,,,,367.08,4,6,9,89.8954,141.67,-1.0068
C1=CC=C(C=C1)C(C#N)C2=CC=CC=C2,3,,,,,193.09,0,1,2,60.34,23.79,3.34208
C1=CC=C(C=C1)C(C#N)O,0.77,,,,,133.05,1,2,1,37.0148,44.02,1.24358
C1=CC=C(C=C1)C(C(=O)C2=CC=CC=C2)O,2.13,,,,,212.08,1,2,3,62.1743,37.3,2.6029
C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O,4.06,2.44E-08,0,,,374.07,0,3,4,103.337,51.21,4.7364
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)Cl,5.25,,,,,278.09,0,0,3,85.061,0,5.2173
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4,4.8,0.00953,77.1,196.16553,,344.11,0,2,4,101.843,17.82,5.3767
C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)C3C(=O)C4=CC=CC=C4C3=O,4.27,,,,,340.11,0,3,4,98.327,51.21,4.083
C1=CC=C(C=C1)C(C2=CC=CC=C2)O,2.67026,,,,,184.09,1,1,2,56.9458,20.23,2.7683
C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)N,2.4,,,,,273.08,1,2,5,76.9308,60.16,2.01
C1=CC=C(C=C1)C(C2=CC=CC=C2)S(=O)CC(=O)NO,2.35,,,,,289.08,2,3,5,77.6656,66.4,2.0301
C1=CC=C(C=C1)C(CBr)Br,3.57,,,,,261.9,0,0,2,51.904,0,3.5175
C1=CC=C(C=C1)C(CC(C2=CC=C(C=C2)C3=CC=C(C=C3)Br)O)C4=C(C5=CC=CC=C5OC4=O)O,6.53,,,,,526.08,2,4,6,141.5886,70.67,7.1837
C1=CC=C(C=C1)C(CC2=CC(=C(C(=C2)I)O)I)C(=O)O,3.67,,,,,493.89,2,2,4,94.0636,57.53,4.0123
C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,3.23,0.0188,21.7,55.21131,,336.11,0,4,6,93.528,54.5,4.02588
C1=CC=C(C=C1)C(Cl)(Cl)Cl,4.1,,,,,193.95,0,0,0,45.679,0,3.5133
C1=CC=C(C=C1)C(Cl)Cl,3.66,1.03E-07,,,,159.98,0,0,1,40.889,0,3.1628
C1=CC=C(C=C1)C(CO)O,0.84,,,,,138.07,2,2,2,38.4876,40.46,0.7123
C1=CC=C(C=C1)C(COC(=O)N)COC(=O)N,0.85,0.72,,,0.213444582,238.1,2,4,5,60.2538,104.64,0.9608
C1=CC=C(C=C1)C(F)(F)F,3.01,,,,,146.03,0,0,0,31.444,0,2.7054
C1=CC=C(C=C1)C[C@H](COC(=O)N)N,0.86,0.8365,,,0.130430334,194.11,2,3,4,53.6568,78.34,0.6517
C1=CC=C(C=C1)C[N+]2=CC=CC3=CC=CC=C32.[Cl-],3.16,0.599,7.31,18.598833,,255.08,0,0,2,69.687,3.88,0.1796
C1=CC=C(C=C1)C[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-],7.69,,,,,388.11,0,0,5,115.294,0,2.1847
C1=CC=C(C=C1)C=C(C2=CC=CC=C2)C3=CC=CC=C3,5.75,,,,,256.13,0,0,3,86.299,0,5.2755
C1=CC=C(C=C1)C=CC(=O)NCCO,1.13,,,,,191.09,2,2,4,55.5715,49.33,0.8083
C1=CC=C(C=C1)C=CC=C2C(=O)NC(=O)S2,,,10.47,26.638821,,231.04,1,3,2,64.6887,46.17,2.5667
C1=CC=C(C=C1)C=CC2=CC=NC=C2,2.75,,,,,181.09,0,1,2,59.607,12.89,3.252
C1=CC=C(C=C1)C=CCO,1.95,,,,,134.07,1,1,2,42.5618,20.23,1.6921
C1=CC=C(C=C1)C=CCOC(=O)C=CC2=CC=CC=C2,4.45,,,,,264.12,0,2,5,81.911,26.3,3.9564
C1=CC=C(C=C1)C=CCOC(=O)C2=CC=CC=C2N,2.29,,,,,253.11,1,3,4,76.6129,52.32,3.139
C1=CC=C(C=C1)C=O,1.47,,,,,106.04,0,1,1,31.8295,17.07,1.4991
C1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)COP(=O)(O)O)C3=CC=CC=C3,2.09,0.05,,,,362.07,3,4,5,87.0378,116.17,1.5488
C1=CC=C(C=C1)C2=C(C(=NC(=N2)Cl)C3=CC=CC=C3)N,,,46.77,118.996911,,281.07,1,3,2,82.3264,51.8,4.0462
C1=CC=C(C=C1)C2=C(C(=O)N=C(N2)N)Br,0.33,,,,,264.99,2,3,1,62.4061,71.77,1.7816
C1=CC=C(C=C1)C2=C(C=C(C=C2)Cl)COC3=CC=C(C=C3)CCC(=O)O,,,21.38,54.397134,,366.1,1,2,7,103.6188,46.53,5.6032
C1=CC=C(C=C1)C2=C(C=C(C=C2)O)Cl,3.52,1.17E-08,49.2,125.17956,,204.03,1,1,1,58.5528,20.23,3.7126
C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3,3.51,,,,,206.07,0,1,2,65.956,17.07,3.2564
C1=CC=C(C=C1)C2=C(N=C(S2)N)N,1.49,,,,,191.05,2,4,1,56.3748,64.93,1.9745
C1=CC=C(C=C1)C2=C(N=CN2)C3=CC=CC=C3,3.16,,,,,220.1,1,1,2,69.4597,28.68,3.7437
C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3,4.19,0.00039,4.673,11.8895139,,293.11,1,3,5,83.3318,63.33,4.0258
C1=CC=C(C=C1)C2=CC(=CC=C2)Br,4.85,,,,,231.99,0,0,1,59.578,0,4.1161
C1=CC=C(C=C1)C2=CC(=CC=C2)C3=CC=CC=C3,5.91,,,,,230.11,0,0,2,77.314,0,5.0206
C1=CC=C(C=C1)C2=CC(=CC=C2)O,3.23,,,,,170.07,1,1,1,53.5428,20.23,3.0592
C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,3.52,0.00263,204,519.0372,,254.06,2,4,1,71.2496,70.67,2.8712
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=CC4=CC=CC=C43,4.78,,,,,272.08,0,2,1,85.426,30.21,4.6132
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C4=CC=CC=C4C=C3,4.77908,,,,,272.08,0,2,1,85.426,30.21,4.6132
C1=CC=C(C=C1)C2=CC(=O)C3=CC=CC=C3O2,3.56,,,,,222.07,0,2,1,67.92,30.21,3.46
C1=CC=C(C=C1)C2=CC=C(C=C2)Br,4.96,,,,,231.99,0,0,1,59.578,0,4.1161
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)CCC(=O)O,3.2,,,,,254.09,1,2,5,73.0783,54.37,3.4011
C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O,3.74,,,,,198.07,1,1,2,58.8373,37.3,3.0518
C1=CC=C(C=C1)C2=CC=C(C=C2)C(C3=CC=CC=C3)N4C=CN=C4,4.77,,,,,310.15,0,2,4,97.788,17.82,5.1878
C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=CC=C3,6.03,,,,,230.11,0,0,2,77.314,0,5.0206
C1=CC=C(C=C1)C2=CC=C(C=C2)CC(=O)O,3.21,,,,,212.08,1,1,3,63.2178,37.3,2.9807
C1=CC=C(C=C1)C2=CC=C(C=C2)Cl,4.61,,,,,188.04,0,0,1,56.888,0,4.007
C1=CC=C(C=C1)C2=CC=C(C=C2)O,3.2,,,,,170.07,1,1,1,53.5428,20.23,3.0592
C1=CC=C(C=C1)C2=CC=CC=C2,4.01,0.01557,14.18,36.078174,,154.08,0,0,1,51.878,0,3.3536
C1=CC=C(C=C1)C2=CC=CC=C2[N+](=O)[O-],3.77,,,,,199.06,0,2,2,58.5324,43.14,3.2618
C1=CC=C(C=C1)C2=CC=CC=C2Br,4.59,,,,,231.99,0,0,1,59.578,0,4.1161
C1=CC=C(C=C1)C2=CC=CC=C2C3=CC=CC=C3,5.72,,,,,230.11,0,0,2,77.314,0,5.0206
C1=CC=C(C=C1)C2=CC=CC=C2F,4.26,,,,,172.07,0,0,1,51.836,0,3.4927
C1=CC=C(C=C1)C2=CC=CC=C2N,2.84,,,,,169.09,1,1,1,56.2904,26.02,2.9358
C1=CC=C(C=C1)C2=CSC(=N2)N.O.Br,2.43,,,,,273.98,1,3,1,65.8982,70.41,2.1455
C1=CC=C(C=C1)C2=CSC(=N2)NN,2.01,,,,,191.05,2,4,2,55.3601,50.94,2.0957
C1=CC=C(C=C1)C2=NC(=C(S2)CC(=O)O)C3=CC=C(C=C3)Cl,5.19,,,,,329.03,1,3,4,89.3358,50.19,4.7576
C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N,1.36,0.343,1.18,3.002274,,187.09,2,5,1,54.0878,90.71,0.703
C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,2.24,0.04,3.271,8.3224053,10.08450255,286.05,2,3,1,78.1695,61.69,2.4479
C1=CC=C(C=C1)C2=NC3=C(N=C(N=C3N=C2N)N)N,0.98,0.333,0,,3525.297619,253.11,3,7,1,73.8012,129.62,0.8334
C1=CC=C(C=C1)C2=NC3=C(N2)C=C(C=C3)S(=O)(=O)O,1.97,,,,,274.04,2,3,2,71.3443,83.05,2.4766
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)O,3.55,,,,,249.08,1,2,2,74.1383,50.19,3.6
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2O)C(=O)O,4.43,,,,,265.07,2,3,2,75.8031,70.42,3.3056
C1=CC=C(C=C1)C2=NC3=CC=CC=C3N2,3.24,,,,,194.08,1,1,1,61.5297,28.68,3.2299
C1=CC=C(C=C1)C2=NNN=N2,1.65,,,,,146.06,1,3,1,39.6137,54.46,0.8667
C1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O,2.9,,,,,222.07,0,2,1,64.286,34.14,2.8494
C1=CC=C(C=C1)C2C(=O)N=C(O2)N,-0.47,,,,,176.06,1,3,1,46.8974,64.68,0.5992
C1=CC=C(C=C1)CBr,2.92,,,,,169.97,0,0,1,39.073,0,2.5815
C1=CC=C(C=C1)CC#N,1.56,,,,,117.06,0,1,1,35.759,23.79,1.75268
C1=CC=C(C=C1)CC(=O)C(=O)O,1.69,,,,,164.05,1,2,3,42.7888,54.37,0.8828
C1=CC=C(C=C1)CC(=O)C2=CC=CC=C2,3.18,,,,,196.09,0,1,3,60.9185,17.07,3.112
C1=CC=C(C=C1)CC(=O)NC(=O)N,0.87,,,,,178.07,2,2,2,47.8721,72.19,0.424
C1=CC=C(C=C1)CC(=O)O,1.42,,,,,136.05,1,1,2,37.7818,37.3,1.3137
C1=CC=C(C=C1)CC(=O)OCC2=CC=CC=C2,3.71,,,,,226.1,0,2,4,66.384,26.3,2.9725
C1=CC=C(C=C1)CC=O,1.78,,,,,120.06,0,1,2,36.21,17.07,1.428
C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O,3.6,3.25E-06,4.53,11.525679,,218.05,1,1,2,62.3648,20.23,3.6364
C1=CC=C(C=C1)CC2=CC=C(C=C2)O,3.47,,,,,184.09,1,1,2,57.3548,20.23,2.983
C1=CC=C(C=C1)CC2=CC=C(C=C2)OC(=O)N,2.85,,,,,227.09,1,2,3,65.9014,52.32,2.7349
C1=CC=C(C=C1)CC2=CC=CC=C2,4.14,,,,,168.09,0,0,2,55.69,0,3.2774
C1=CC=C(C=C1)CC2NC3=C(C=C(C(=C3)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N2,1.54,,,,,421.04,3,5,3,90.6954,118.36,1.6254
C1=CC=C(C=C1)CC2NC3=CC(=C(C=C3S(=O)(=O)N2)S(=O)(=O)N)Cl,0.93,,,,,387.01,3,5,3,90.7034,118.36,1.26
C1=CC=C(C=C1)CCBr,3.09,,,,,183.99,0,0,2,43.94,0,2.624
C1=CC=C(C=C1)CCC(=O)O,1.84,0.095,,,,150.07,1,1,3,42.3988,37.3,1.7038
C1=CC=C(C=C1)CCC=O,1.84,,,,,134.07,0,1,3,40.827,17.07,1.8181
C1=CC=C(C=C1)CCC2=CC=CC=C2,4.79,,,,,182.11,0,0,3,60.292,0,3.4718
C1=CC=C(C=C1)CCCC(=O)[O-].[Na+],2.42,,,,,186.07,0,2,4,44.387,40.13,-2.2368
C1=CC=C(C=C1)CCCC2=CC=CC=N2,3.5,,,,,197.12,0,1,4,62.704,12.89,3.2569
C1=CC=C(C=C1)CCCC2=CC=NC=C2,3.25,,,,,197.12,0,1,4,62.704,12.89,3.2569
C1=CC=C(C=C1)CCCCCCC(=O)N[C@@H](CCC(=O)O)CC2=CC=C(C=C2)OCC3=CC=CC=C3,,,17.38,44.219934,,487.27,2,3,16,142.9515,75.63,6.3509
C1=CC=C(C=C1)CCCCOC2=CC=C(C=C2)C(=O)NC3=CC=CC4=C3OC(=CC4=O)C5=NNN=N5,1.92,,,,,481.18,2,7,9,134.9259,123,4.6271
C1=CC=C(C=C1)CCCOC(=O)C=CC2=CC=CC=C2,3.94,,,,,266.13,0,2,6,81.198,26.3,3.8758
C1=CC=C(C=C1)CCCOC(=O)N,1.96,,,,,179.09,1,2,4,50.2984,52.32,1.7145
C1=CC=C(C=C1)CCI,3.44,,,,,231.97,0,0,2,49.033,0,2.6641
C1=CC=C(C=C1)CCl,2.3,,,,,126.02,0,0,1,35.999,0,2.4254
C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl,-0.83,,,,,241.11,3,1,3,69.6932,102.78,0.239
C1=CC=C(C=C1)CCN=C=S,3.47,,,,,163.05,0,2,3,50.039,12.36,2.3319
C1=CC=C(C=C1)CCNC(=O)CCCl,2.3,,,,,211.08,1,1,5,58.4927,29.1,1.9742
C1=CC=C(C=C1)CCNC2=CC=CC=C2C(=O)O,2.84,,,,,241.11,2,2,5,72.037,49.33,3.0394
C1=CC=C(C=C1)CCNC2=NC(=CS2)C3=CC=CC=C3,4.48,,,,,280.1,1,3,5,86.1857,24.92,4.4647
C1=CC=C(C=C1)CCNCCCCCCNCCC2=CC(=C(C=C2)O)O,3.58,,,,,356.25,4,4,13,107.829,64.52,3.6226
C1=CC=C(C=C1)CCNN.OS(=O)(=O)O,0.86,,,,,234.07,4,4,3,56.5135,112.65,0.0396
C1=CC=C(C=C1)CCO,1.36,,,,,122.07,1,1,2,37.2318,20.23,1.2214
C1=CC=C(C=C1)CCOC(=O)C=CC2=CC=CC=C2,3.85,,,,,252.12,0,2,5,76.581,26.3,3.4857
C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2,4.01,,,,,226.1,0,2,4,66.8705,26.3,3.0861
C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2N,2.26,,,,,241.11,1,3,4,71.2829,52.32,2.6683
C1=CC=C(C=C1)CCOC(=O)C2=CC=CC=C2O,3.04014,,,,,242.09,1,3,4,68.5353,46.53,2.7917
C1=CC=C(C=C1)CCOC(=O)CC2=CC=CC=C2,3.6,,57.48,146.246364,,240.12,0,2,5,71.251,26.3,3.015
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C1=CC=C(C=C1)OC2=CC=CC(=C2)C(=O)O,3.91,0.00716,0,,,214.06,1,2,3,59.9173,46.53,3.1771
C1=CC=C(C=C1)OC2=CC=CC(=C2)C=O,3.38,,,,,198.07,0,2,3,58.3455,26.3,3.2914
C1=CC=C(C=C1)OC2=CC=CC(=C2)CBr,4.63,,,,,262,0,1,3,65.589,9.23,4.3738
C1=CC=C(C=C1)OC2=CC=CC(=C2)CO,2.95,,,,,200.08,1,2,3,58.8808,29.46,2.9712
C1=CC=C(C=C1)OC2=CC=CC=C2,4.13,,,,,170.07,0,1,2,52.958,9.23,3.4789
C1=CC=C(C=C1)OC2=NC=CC(=N2)C3=C(N=CN3C(CO)CO)C4=CC=C(C=C4)F,2.03,,,,,406.14,2,7,7,108.3716,93.29,3.4642
C1=CC=C(C=C1)OCC(=O)O,1.34,,,,,152.05,1,2,3,39.5728,46.53,1.15
C1=CC=C(C=C1)OCCBr,2.99,,,,,199.98,0,1,3,45.731,9.23,2.4603
C1=CC=C(C=C1)OCCO,1.16,0.2957,17.89,45.517527,,138.07,1,2,3,39.0228,29.46,1.0577
C1=CC=C(C=C1)OCCOC2=CC=CC=C2,3.81,,18.51,47.094993,,214.1,0,2,5,63.874,18.46,3.1444
C1=CC=C(C=C1)OP(=O)(Cl)Cl,3.49633,,,,,209.94,0,2,2,46.3825,26.3,3.6511
C1=CC=C(C=C1)OP(=O)(O)O,0.52,,,,,174.01,2,2,2,39.1141,66.76,1.1581
C1=CC=C(C=C1)OP(=O)(O)OC2=CC=CC=C2,2.19,,,,,250.04,1,3,4,63.9653,55.76,3.2448
C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)Cl,3.33,,,,,268.01,0,3,4,67.5995,35.53,4.4913
C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,4.59,0.002852,26.44,67.271292,,326.07,0,4,6,88.8165,44.76,5.3315
C1=CC=C(C=C1)OP(OC2=CC=CC=C2)OC3=CC=CC=C3,4.08,,,,,310.08,0,3,6,88.13,27.69,5.4503
C1=CC=C(C=C1)P(=O)(C2=CC=CC=C2)C3=CC=CC=C3,2.84,0.101,0,,,278.09,0,1,3,85.8345,17.07,3.326
C1=CC=C(C=C1)P(=O)(CC(=O)NN)C2=CC=CC=C2,1.36,,,,,274.09,2,3,4,76.9556,72.19,0.9904
C1=CC=C(C=C1)P(=O)(Cl)Cl,3.14,,,,,193.95,0,1,1,45.3885,17.07,2.9826
C1=CC=C(C=C1)P(=O)(O)O,0.54,,,,,158.01,2,1,1,38.1201,57.53,0.4896
C1=CC=C(C=C1)P(C2=CC=CC=C2)C3=CC=CC=C3,5.69,,,,,262.09,0,0,3,85.148,0,3.4448
C1=CC=C(C=C1)P(Cl)Cl,3.82,,,,,177.95,0,0,1,44.702,0,3.1014
C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)Cl,2.19,,,,,252,0,2,2,63.3458,34.14,3.1728
C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2,2.4,,,,,218.04,0,2,2,58.3358,34.14,2.5194
C1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2N,2.11,,,,,233.05,1,3,2,62.7482,60.16,2.1016
C1=CC=C(C=C1)S(=O)(=O)Cl,0.95,,,,,175.97,0,2,1,39.4808,34.14,1.6141
C1=CC=C(C=C1)S(=O)(=O)N(CC(F)(F)F)C2=CC=C(C=C2)C(C(F)(F)F)(C(F)(F)F)O,5.41,,5.37,13.662891,,481.04,1,3,5,89.4776,57.61,4.7564
C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=C(S2)OCC(=O)O,2.82,,,,,341.04,2,5,8,82.7843,92.7,1.7325
C1=CC=C(C=C1)S(=O)(=O)O,1.2,,,,,158,1,2,1,36.2566,54.37,0.9333
C1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)Cl)Cl,4.23,,,,,301.96,0,3,3,70.7178,43.37,3.7611
C1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)Cl,3.64,,,,,268,0,3,3,65.7078,43.37,3.1077
C1=CC=C(C=C1)SC2=CC=C(C=C2)COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl,5.19,,,,,454.07,0,4,8,123.226,27.05,7.2992
C1=CC=C(C=C1)SC2=CC=CC=C2,4.45,,,,,186.05,0,1,2,57.007,0,3.8378
C1=CC=C(C=C1)SCCO,2.18,,,,,154.05,1,2,3,44.2518,20.23,1.771
C1=CC=C(C=C1)SCCSC2=CC=CC=C2,5.19,,,,,246.05,0,2,5,74.332,0,4.571
C1=CC=C\2C(=C1)C=CC(=O)/C2=N/NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)[O-].[Na+],3.95051,,,,,400.05,1,6,3,102.5539,98.66,0.16
C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O,2.07,,,,,336.06,2,6,2,91.1036,100.88,2.9014
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2Br)Br,6.29,,,,,333.9,0,0,0,76.854,0,5.518
C1=CC=C2C(=C1)C(=C3C=CC=CC3=C2Cl)C=O,3.34,,,,,240.03,0,1,1,71.8515,17.07,4.4589
C1=CC=C2C(=C1)C(=C3C=CC=CC3=N2)N.O.Cl,2.74,,,,,248.07,1,2,0,74.5232,70.41,2.5673
C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=CC=C(C=C3)C4=CC=C(C=C4)N=NC5=C(C6=CC=CC=C6C(=C5)S(=O)(=O)[O-])N)S(=O)(=O)[O-].[Na+].[Na+],3.14,,,,,696.08,2,12,7,172.8772,215.88,1.4714
C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O,2.16,,,,,204.04,3,3,1,54.2369,77.76,1.9492
C1=CC=C2C(=C1)C(=CC(=O)N2)CC(C(=O)O)NC(=O)C3=CC=C(C=C3)Cl,2.7,,,,,370.07,3,3,5,98.6147,99.26,2.6072
C1=CC=C2C(=C1)C(=CC=C2N)N,1.32,,,,,158.08,2,2,0,52.7728,52.04,2.0042
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C\3/C=C(C4=CC=CC=C4C3=O)S(=O)(=O)[O-].[Na+].[Na+],2.75434,,,,,501.99,1,9,4,111.4156,155.86,-3.6976
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)[O-])N/N=C\3/C4=C(C=C(C=C4)S(=O)(=O)[O-])C=C(C3=O)S(=O)(=O)[O-].[Na+].[Na+].[Na+],0.73,,,,,603.93,1,12,5,119.1573,213.06,-8.055
C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)O,1.52,,,,,203.06,2,2,3,54.6455,70.16,1.3641
C1=CC=C2C(=C1)C(=CN2)CC(=O)O,1.41,,,,,175.06,2,1,2,49.6385,53.09,1.795
C1=CC=C2C(=C1)C(=CN2)CCCC(=O)O,2.3,,,,,203.09,2,1,4,58.8725,53.09,2.5752
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C3=CN=CC=C3,2.18,,,,,265.12,2,2,4,78.5729,57.78,2.5354
C1=CC=C2C(=C1)C(=CN2)CO,2.31,,,,,147.07,2,1,1,44.2215,36.02,1.6602
C1=CC=C2C(=C1)C(=NC2=N)N,0.7,,,,,145.06,2,2,0,43.9951,62.23,0.73087
C1=CC=C2C(=C1)C(=NC3=CC=CC=C3S2)N,,,7.94,20.201742,,226.06,1,3,0,67.3914,38.38,3.1882
C1=CC=C2C(=C1)C(=NN(C2=O)CC3=C(C=C(C=C3)Br)F)CC(=O)O,2.31,,,,,390,1,4,4,90.5448,72.19,2.9735
C1=CC=C2C(=C1)C(=NN=C2Cl)Cl,2.08,,,,,197.98,0,2,0,49.558,25.78,2.9366
C1=CC=C2C(=C1)C(=NN=C2NN)CC3=CC=NC=C3,2.29,,,,,251.12,2,5,3,74.3911,76.72,1.9012
C1=CC=C2C(=C1)C(=NN=C2NN)NN,1.25,,,,,190.1,4,6,2,55.1582,101.88,0.201
C1=CC=C2C(=C1)C(=NN2CC3=C(C=C(C=C3)Cl)Cl)C(=O)O,3.51,,,,,320.01,1,3,3,82.2563,55.12,4.0896
C1=CC=C2C(=C1)C(=NO2)CS(=O)(=O)N,0.48,0.6,,,0.16128621,212.03,1,4,2,50.8202,86.19,0.6163
C1=CC=C2C(=C1)C(=O)/C(=C\3/C(=O)C4=CC=CC=C4N3)/N2,3.72,,,,,262.07,2,4,0,75.8164,58.2,2.8148
C1=CC=C2C(=C1)C(=O)C(=C(C2=O)Cl)Cl,2.15,,,,,225.96,0,2,0,53.835,34.14,2.7548
C1=CC=C2C(=C1)C(=O)C(=O)N2,0.83,,,,,147.03,1,2,0,39.4022,46.17,0.8214
C1=CC=C2C(=C1)C(=O)C(C2=O)(O)O,0.67,,,,,178.03,2,4,0,42.2716,74.6,-0.2535
C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)Br,3.76,,,,,299.98,0,2,1,71.986,34.14,3.6119
C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)Cl,3.61,,,,,256.03,0,2,1,69.296,34.14,3.5028
C1=CC=C2C(=C1)C(=O)C(C2=O)C3=CC=C(C=C3)F,3.49,,,,,240.06,0,2,1,64.244,34.14,2.9885
C1=CC=C2C(=C1)C(=O)C(C2=O)C3=NC4=CC=CC=C4C(=C3O)Br,3.64,,,,,366.98,1,4,1,88.9518,67.26,3.8657
C1=CC=C2C(=C1)C(=O)C=C(O2)C(=O)O,1.63,,,,,190.03,1,3,1,49.4433,67.51,1.4912
C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)S(=O)(=O)[O-])Br.[Na+],0.713023,,,,,402.91,1,6,1,79.8246,117.36,-1.2852
C1=CC=C2C(=C1)C(=O)C3=C(C=C(C(=C3C2=O)N)S(=O)(=O)O)Br,1.62,,,,,380.93,2,5,1,81.676,114.53,2.0534
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)N)N,3,,,,,238.07,2,4,0,68.5738,86.18,1.6264
C1=CC=C2C(=C1)C(=O)C3=C(C=CC(=C3C2=O)O)O,3.03,,,,,240.04,2,4,0,63.0786,74.6,1.8732
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3)O)O,3.04,,,,,240.04,2,4,0,63.0786,74.6,1.8732
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3Br)Br)N,3.57,,,,,378.88,1,3,0,79.5614,60.16,3.5692
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O,2.54,,,,,256.04,3,5,0,64.7434,94.83,1.5788
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)[N+](=O)[O-],3.33045,,,,,253.04,0,4,1,66.4034,77.28,2.3702
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=CC=C3)Cl,3.32,,,,,242.01,0,2,0,64.759,34.14,3.1154
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)Cl,3.38,,,,,242.01,0,2,0,64.759,34.14,3.1154
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N,3.31,0.0305,30.8,78.36444,,223.06,1,3,0,64.1614,60.16,2.0442
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)O,3.37,,,,,224.05,1,3,0,61.4138,54.37,2.1676
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)S(=O)(=O)[O-].[Na+],2.31,,,,,309.99,0,5,1,67.7122,91.34,-1.6299
C1=CC=C2C(=C1)C(=O)C3=C(C2=O)SC(=C(S3)C#N)C#N,2.84,,,,,295.97,0,6,0,76.972,81.72,2.15134
C1=CC=C2C(=C1)C(=O)C3=CC(=C4C(=C3C2=O)NC5=C(C=C6C(=C5N4)C(=O)C7=CC=CC=C7C6=O)Cl)Cl,4.06,1,,,,510.02,2,4,0,146.4654,99.86,5.4474
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3C2=O,3.39,,,,,208.05,0,2,0,59.749,34.14,2.462
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3N2CC(=O)O,2.58,,,,,253.07,1,3,2,73.3498,59.3,2.2393
C1=CC=C2C(=C1)C(=O)C3=CC=CC=C3O2,3.39,,,,,196.05,0,2,0,59.99,30.21,2.9462
C1=CC=C2C(=C1)C(=O)N(C(=O)N2)CCCl,0.66,,,,,224.04,1,3,2,59.5487,54.86,0.9286
C1=CC=C2C(=C1)C(=O)N(C2=O)CCl,1.09,,,,,195.01,0,2,1,47.662,37.38,1.4789
C1=CC=C2C(=C1)C(=O)N(C2=O)CO,0.44,,,,,177.04,1,3,1,44.0278,57.61,0.2324
C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl,2.85,2.99E-06,,,,294.9,0,3,1,64.823,37.38,3.2585
C1=CC=C2C(=C1)C(=O)N(N=N2)CCl,1.2,,,,,195.02,0,4,1,49.651,47.78,0.9878
C1=CC=C2C(=C1)C(=O)N=CN2,0.77,,,,,146.05,1,2,0,42.3637,45.75,0.9231
C1=CC=C2C(=C1)C(=O)N=NN2,0.83,,,,,147.04,1,3,0,40.1587,58.64,0.3181
C1=CC=C2C(=C1)C(=O)NC(=O)O2,1.08,,,,,163.03,1,3,0,43.1047,63.07,0.4813
C1=CC=C2C(=C1)C(=O)NC2(C3=CC(=C(C=C3)Cl)S(=O)(=O)N)O,0.85,0.24,,,,338.01,3,4,2,79.7322,109.49,0.9242
C1=CC=C2C(=C1)C(=O)NC3=C(O2)C=CC(=C3)Cl,4.06,,,,,245.02,1,2,0,65.9212,38.33,3.698
C1=CC=C2C(=C1)C(=O)NN2,1,,,,,134.05,2,1,0,38.9194,48.65,0.8562
C1=CC=C2C(=C1)C(=O)NS2,0.8,,34.74,88.388982,,151.01,1,2,0,42.4457,32.86,1.5896
C1=CC=C2C(=C1)C(=O)O[Bi]O2.O,1.91,0.1,,,,363.01,0,3,0,41.8533,67.03,-0.0547
C1=CC=C2C(=C1)C(=O)OC(=O)N2,-0.08,,,,,163.03,1,3,0,43.1047,63.07,0.4813
C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,2.89,0.03116,47.4,120.59982,,318.09,2,4,2,87.9531,66.76,3.5601
C1=CC=C2C(=C1)C(=O)OC2=O,1.6,,,,,148.02,0,3,0,36.188,43.37,0.9972
C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)Br)OC5=C3C=CC(=C5Br)O,3.73,,,,,487.89,2,5,0,103.4271,75.99,5.1908
C1=CC=C2C(=C1)C(=O)OC23C4=CC(=C(C=C4OC5=C(C(=C(C=C35)Br)[O-])[Hg])[O-])Br.O.[Na+].[Na+],6.53,,,,,750.83,0,5,0,102.2373,113.15,-3.7178
C1=CC=C2C(=C1)C(=O)OC23C4C=C(C(=O)C=C4OC5=C3C=C(C(=C5)O)CN(CC(=O)O)CC(=O)O)CN(CC(=O)O)CC(=O)O,1.73,,,,,622.14,5,11,12,148.2955,228.51,0.6502
C1=CC=C2C(=C1)C(C(=O)N2)(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,3.34,0.0266,0,,,317.11,3,3,2,91.1673,69.56,3.3843
C1=CC=C2C(=C1)C(OC2=O)OC(=O)C3=C(N=CC=C3)NC4=CC=CC(=C4)C(F)(F)F,3.47,,,,,414.08,1,6,4,98.9777,77.52,4.87
C1=CC=C2C(=C1)C(OS2(=O)=O)(C3=CC(=C(C(=C3)Br)O)Br)C4=CC(=C(C(=C4)Br)O)Br,4.78,,0,,,665.7,2,5,2,121.6084,83.83,6.1586
C1=CC=C2C(=C1)C=C(C(=C2CC3=C(C(=CC4=CC=CC=C43)C(=O)O)O)O)C(=O)O,3.27,,,,,388.09,4,4,4,107.9502,115.06,4.3914
C1=CC=C2C(=C1)C=C(C(=N2)C(=O)O)C(=O)O,1.19,,,,,217.04,2,3,2,55.6616,87.49,1.6312
C1=CC=C2C(=C1)C=C(C=C2[N+](=O)[O-])[N+](=O)[O-],2.83,,,,,218.03,0,4,2,57.2568,86.28,2.6562
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)Br,5.01,,,,,255.99,0,0,0,69.154,0,4.7555
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)C#N,4.59,,,,,203.07,0,1,0,66.169,23.79,3.86468
C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O,3.91,0.005435,20.98,53.379414,,194.07,1,1,0,63.1188,20.23,3.6986
C1=CC=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=CS3)C4=CC=CC=C4Cl,3.28,,,,,411.04,2,5,5,110.087,84.22,4.7551
C1=CC=C2C(=C1)C=C(N2CC3=CC(=C(C=C3)Cl)Cl)C4=NNN=N4,,,12.88,32.770584,,343.04,1,4,3,90.6737,59.39,4.1765
C1=CC=C2C(=C1)C=C(O2)C=O,2.31,,,,,146.04,0,2,1,41.6015,30.21,2.2453
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2[N+](=O)[O-],4.78,,,,,223.06,0,2,1,68.1084,43.14,3.9012
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2Br,5.37,,,,,255.99,0,0,0,69.154,0,4.7555
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C#N,4.26,,,,,203.07,0,1,0,66.169,23.79,3.86468
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2C(=O)O,3.85,,,,,222.07,1,1,1,68.4133,37.3,3.6912
C1=CC=C2C(=C1)C=C3C=CC=CC3=C2CO,3.04,,,,,208.09,1,1,1,67.3768,20.23,3.4853
C1=CC=C2C(=C1)C=CC(=C2S(=O)(=O)O)N,-1.15,,,,,223.03,2,3,1,58.175,80.39,1.6687
C1=CC=C2C(=C1)C=CC(=O)C2=NNC3=CC=C(C=C3)S(=O)(=O)[O-].[Na+],3.33,,,,,350.03,1,6,3,85.0479,98.66,-0.9932
C1=CC=C2C(=C1)C=CC=C2[N+](=O)[O-],3.17,,,,,173.05,0,2,1,50.6024,43.14,2.748
C1=CC=C2C(=C1)C=CC=C2CC(=O)N,0.98,,,,,185.08,1,1,2,56.8464,43.09,1.8676
C1=CC=C2C(=C1)C=CC=C2CCOCCSCCCNC[C@@H](C3=C4C(=C(C=C3)O)NC(=O)S4)O,,,14.78,37.604754,,498.16,4,7,13,142.353,94.58,4.454
C1=CC=C2C(=C1)C=CC=C2Cl,4.04,,,,,162.02,0,0,0,48.958,0,3.4932
C1=CC=C2C(=C1)C=CC=C2N,2.25,,,,,143.07,1,1,0,48.3604,26.02,2.422
C1=CC=C2C(=C1)C=CC=C2N=C=S,4.34,,,,,185.03,0,2,1,58.634,12.36,3.5741
C1=CC=C2C(=C1)C=CC=C2NC(=O)C3=CC=CC=C3C(=O)O,3.07,,,,,291.09,2,2,3,85.3025,66.4,3.7903
C1=CC=C2C(=C1)C=CC=C2NC(=S)N,1.65,,,,,202.06,2,1,1,64.3561,38.05,2.4953
C1=CC=C2C(=C1)C=CC=C2NCCN.Cl.Cl,1.79,,,,,258.07,2,2,3,75.9881,38.05,3.054
C1=CC=C2C(=C1)C=CC=C2O,2.85,0.0682,0,,,144.06,1,1,0,45.6128,20.23,2.5454
C1=CC=C2C(=C1)C=CC=C2S(=O)(=O)[O-].[Na+],0.44,,,,,230,0,3,1,51.9112,57.2,-1.2521
C1=CC=C2C(=C1)C=CC=N2,2.03,0.2036,38.6,98.20998,,129.06,0,1,0,41.743,12.89,2.2348
C1=CC=C2C(=C1)C=CC3=C2C(=O)C4=CC=CC=C4C3=O,4.39915,,,,,258.07,0,2,0,77.255,34.14,3.6152
C1=CC=C2C(=C1)C=CC3=C2C=CC=N3,3.43,,,,,179.07,0,1,0,59.249,12.89,3.388
C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43,5.81,,,,,228.09,0,0,0,78.96,0,5.1462
C1=CC=C2C(=C1)C=CC3=CC=CC=C32,4.47,7.60E-06,,,,178.08,0,0,0,61.454,0,3.993
C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,2.45,0.5141,2.375,6.0427125,0.560822409,236.09,1,1,0,73.5344,46.33,3.3872
C1=CC=C2C(=C1)C=CC3=CC4=C(C=CC5=CC=CC=C54)C=C32,6.72,,,,,278.11,0,0,0,96.466,0,6.2994
C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32,5.6,0.01121,18.27,46.484361,,228.09,0,0,0,78.96,0,5.1462
C1=CC=C2C(=C1)C=CN2,2.14,,,,,117.06,1,0,0,38.2987,15.79,2.1679
C1=CC=C2C(=C1)C=CO2,2.67,,,,,118.04,0,1,0,36.214,13.14,2.4328
C1=CC=C2C(=C1)C=NNC2=O,0.75,,,,,146.05,1,2,0,42.3637,45.75,0.9231
C1=CC=C2C(=C1)C3=C(N2)C=NC=C3,3.17,,,,,168.07,1,1,0,53.5997,28.68,2.7161
C1=CC=C2C(=C1)C3=C4C2=CC=CC4=C(C=C3)N,4.2,,,,,217.09,1,1,0,72.7904,26.02,4.0694
C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3,6.76,,,,,276.09,0,0,0,94.576,0,6.2314
C1=CC=C2C(=C1)C3=CC=CC=C3[P+](=O)O2,2.04,,,,,215.03,0,2,0,61.3265,30.21,4.3284
C1=CC=C2C(=C1)C3=CC=CC=C3C2(C4=CC=C(C=C4)O)C5=CC=C(C=C5)O,3.67,1.24E-08,22.4,56.99232,,350.13,2,2,2,107.0756,40.46,5.4609
C1=CC=C2C(=C1)C3=CC=CC=C3C2=O,3.58,,,,,180.06,0,1,0,55.3105,17.07,2.898
C1=CC=C2C(=C1)C3=CC=CC=C3N2,3.6,,,,,167.07,1,0,0,55.8047,15.79,3.3211
C1=CC=C2C(=C1)C3=CC=CC=C3O2,4.12,,8.3,21.11769,,168.06,0,1,0,53.72,13.14,3.586
C1=CC=C2C(=C1)C3=CC=CC=C3S2,4.44,,,,,184.03,0,1,0,59.331,0,4.0545
C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4,5.16,0.01409,8.064,20.5172352,,202.08,0,0,0,68.378,0,4.4872
C1=CC=C2C(=C1)C3=CC=CC4=C3C5=C(C=CC=C25)C=C4,6.43,,,,,252.09,0,0,0,87.652,0,5.7372
C1=CC=C2C(=C1)C3=NNC4=CC=CC(=C43)C2=O,1.97,,,,,220.06,1,2,0,64.9622,45.75,2.7743
C1=CC=C2C(=C1)N(C=C[N+]2=O)[O-],1.67,,,,,162.04,0,3,0,44.07,50.96,0.9017
C1=CC=C2C(=C1)N=C(C(=N2)Cl)Cl,2.6,,,,,197.98,0,2,0,49.558,25.78,2.9366
C1=CC=C2C(=C1)N=C(C3=C(C=CC=C3S2)F)N,,,13.18,33.533874,,244.05,1,3,0,67.3494,38.38,3.3273
C1=CC=C2C(=C1)N=C(N2CC3=CC=C(C=C3)F)N,3.05,,,,,241.1,1,3,2,69.6474,43.84,2.8059
C1=CC=C2C(=C1)N=C(S2)Br,3.33,,,,,212.92,0,2,0,47.32,12.89,3.0588
C1=CC=C2C(=C1)N=C(S2)Cl,3.06,,,,,168.98,0,2,0,44.63,12.89,2.9497
C1=CC=C2C(=C1)N=C(S2)N,1.91,,,,,150.03,1,3,0,44.0324,38.91,1.8785
C1=CC=C2C(=C1)N=C(S2)SCSC#N,3.3,0.331,29.6,75.31128,,237.97,0,5,3,63.548,36.68,3.56018
C1=CC=C2C(=C1)N=C(S2)SSC3=NC4=CC=CC=C4S3,4.37,,,,,331.96,0,6,3,90.954,25.78,5.7054
C1=CC=C2C(=C1)N=C3C(=CC(=O)C4=C3C(=O)C=C(N4)C(=O)[O-])O2.[Na+],1.71,,,,,330.03,1,6,1,79.3582,116.09,-2.4982
C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)N,1.68,0.0037,0,,,300.07,2,5,3,81.2009,97.97,2.0128
C1=CC=C2C(=C1)N=CC=N2,1.32,,,,,130.05,0,2,0,39.538,25.78,1.6298
C1=CC=C2C(=C1)N=CS2,2.01,,18.9,48.08727,,135.01,0,2,0,39.62,12.89,2.2963
C1=CC=C2C(=C1)N=NN2O,0.69,,,,,135.04,1,4,0,34.7125,50.94,0.6686
C1=CC=C2C(=C1)NC(=N2)C3=CC=CO3,2.67,,,,,184.06,1,2,1,53.7957,41.82,2.8229
C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3,2.47,0.1382,0,,,201.04,1,3,1,57.2017,41.57,2.6864
C1=CC=C2C(=C1)NC(=N2)CCC(=O)O,1.57,,,,,190.07,2,2,3,52.0505,65.98,1.5801
C1=CC=C2C(=C1)NC(=N2)N,0.91,,,,,133.06,2,2,0,40.5061,54.7,1.1451
C1=CC=C2C(=C1)NC(=N2)NC(=O)N,1.13,,,,,176.07,3,2,1,49.2998,83.8,1.0535
C1=CC=C2C(=C1)NC(=O)O2,1.16,,,,,135.03,1,2,0,36.8347,46,1.1211
C1=CC=C2C(=C1)NC(=O)S2,1.76175,,,,,151.01,1,2,0,42.4457,32.86,1.5896
C1=CC=C2C(=C1)NC(=S)N2,1.66,0.4,0,,,150.03,2,1,0,43.4834,31.58,2.22549
C1=CC=C2C(=C1)NC=N2,1.32,,,,,118.05,1,1,0,36.0937,28.68,1.5629
C1=CC=C2C(=C1)NC3=C(S2)C=CC(=C3)Cl,5.15,,,,,233.01,1,2,0,65.2997,12.03,4.5482
C1=CC=C2C(=C1)NC3=CC=CC=C3S2,4.15,0.0043,0,,,199.05,1,2,0,60.2897,12.03,3.8948
C1=CC=C2C(=C1)OC3=CC=CC=C3O2,4.34,,,,,184.05,0,2,0,53.032,18.46,3.5846
C1=CC=C2C(=C1)OC3=CC=CC=C3S2,4.54,,,,,200.03,0,2,0,57.081,9.23,3.9435
C1=CC=C2C(=O)C=CC(=O)C2=C1,1.71,,,,,158.04,0,2,0,44.243,34.14,1.6218
C1=CC=C2C=C(C(=CC2=C1)C(=O)NC3=CC(=CC=C3)[N+](=O)[O-])O,3.56,,,,,308.08,2,4,3,86.6624,92.47,3.7059
C1=CC=C2C=C(C(=CC2=C1)C(=O)O)O,3.05,,,,,188.05,2,2,1,52.5721,57.53,2.2436
C1=CC=C2C=C(C(=CC2=C1)O)O,2.24,,,,,160.05,2,2,0,47.2776,40.46,2.251
C1=CC=C2C=C(C=CC2=C1)Cl,4.02,,,,,162.02,0,0,0,48.958,0,3.4932
C1=CC=C2C=C(C=CC2=C1)N,2.28,0.1099,18.5,47.06955,,143.07,1,1,0,48.3604,26.02,2.422
C1=CC=C2C=C(C=CC2=C1)NC(=O)C3=C(C=C(C=C3)Cl)Cl,3.66091,,,,,315.02,1,1,2,88.3632,29.1,5.3989
C1=CC=C2C=C(C=CC2=C1)NC3=CC=C(C=C3)NC4=CC5=CC=CC=C5C=C4,7.45,,,,,360.16,2,2,4,120.9034,24.06,7.4802
C1=CC=C2C=C(C=CC2=C1)O,2.7,6.98E-07,,,,144.06,1,1,0,45.6128,20.23,2.5454
C1=CC=C2C=C(C=CC2=C1)OC(=O)C3=CC=CC=C3N,3.48,0.00653,846,2152.4778,,263.09,1,3,2,79.7609,52.32,3.6412
C1=CC=C2C=C(C=CC2=C1)OCC(=O)O,2.53,,,,,202.06,1,2,3,57.0788,46.53,2.3032
C1=CC=C2C=C3C(=CC2=C1)C(=NC3=N)N,1.37,,,,,195.08,2,2,0,61.5011,62.23,1.88407
C1=CC=C2C=C3C=C(C=CC3=CC2=C1)Cl,5.18,,,,,212.04,0,0,0,66.464,0,4.6464
C1=CC=C2C=C3C=C(C=CC3=CC2=C1)N,3.7,,,,,193.09,1,1,0,65.8664,26.02,3.5752
C1=CC=C2C=C3C=CC=CC3=CC2=C1,4.45,0.0252,13.33,33.915519,,178.08,0,0,0,61.454,0,3.993
C1=CC=C2C=C3C4=CC=CC=C4C5=CC=CC=C5C3=CC2=C1,6.43,,,,,278.11,0,0,0,96.466,0,6.2994
C1=CC=C2C=C3C4=CC=CC5=C4C(=CC=C5)C3=CC2=C1,6.11,,,,,252.09,0,0,0,85.884,0,5.6404
C1=CC=C2C=NC=CC2=C1,2.08,,,,,129.06,0,1,0,41.743,12.89,2.2348
C1=CC=C2C=NN=CC2=C1,0.57,,,,,130.05,0,2,0,39.538,25.78,1.6298
C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1,5.78,0.01059,5.564,14.1564852,,252.09,0,0,0,85.884,0,5.6404
C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,6.13,0.3826,3.713,9.4469859,,252.09,0,0,0,87.652,0,5.7372
C1=CC=NC(=C1)Br,1.42,,,,,156.95,0,1,0,31.937,12.89,1.8441
C1=CC=NC(=C1)C#N,0.45,,,,,104.04,0,2,0,28.952,36.68,0.95328
C1=CC=NC(=C1)C(C2=CC=C(C=C2)OS(=O)(=O)[O-])C3=CC=C(C=C3)OS(=O)(=O)[O-].[Na+].[Na+],2.14,,,,,480.99,0,9,7,98.7164,145.75,-4.0522
C1=CC=NC(=C1)C2=CC=CC=N2,1.5,,,,,156.07,0,2,1,47.468,25.78,2.1436
C1=CC=NC(=C1)CCl.Cl,1.36,,,,,163,0,1,1,41.042,12.89,2.2422
C1=CC=NC(=C1)Cl,1.22,,,,,113,0,1,0,29.247,12.89,1.735
C1=CC=NC(=C1)CO,0.06,,,,,109.05,1,2,1,30.1598,33.12,0.5739
C1=CC=NC(=C1)N,0.48,,,,,94.05,1,2,0,28.6494,38.91,0.6638
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N,0.35,,,,,249.06,2,4,3,65.8999,85.08,1.4646
C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N/N=C\3/C=CC(=O)C(=C3)C(=O)O,2.43,0.004,5.16,13.128588,,398.07,3,7,6,102.411,137.82,1.8002
C1=CC2=C(C(=C(C=C2Br)Br)O)N=C1,2.44,,,,,300.87,1,2,0,58.8078,33.12,3.4654
C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1,2.5,,5.798,14.7518514,,212.97,1,2,0,53.4278,33.12,3.2472
C1=CC2=C(C(=C(C=C2Cl)I)O)N=C1,2.34,,4.458,11.3424894,,304.91,1,2,0,61.1348,33.12,3.1984
C1=CC2=C(C(=C(C=C2I)I)O)N=C1,3.54,,,,,396.85,1,2,0,68.8418,33.12,3.1496
C1=CC2=C(C(=C(C=C2S(=O)(=O)O)I)O)N=C1,2.17,,,,,350.91,2,4,1,65.9394,87.49,1.7917
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=CC=C2)[N+](=O)[O-],2.52,,,,,218.03,0,4,2,57.2568,86.28,2.6562
C1=CC2=C(C(=C1)[N+](=O)[O-])N=CC=C2,1.4,,,,,174.04,0,3,1,48.3974,56.03,2.143
C1=CC2=C(C(=C1)Cl)N=C(S2)N,1.77,,,,,183.99,1,3,0,49.0424,38.91,2.5319
C1=CC2=C(C(=C1)Cl)SC=C2COC(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl.[N+](=O)(O)[O-],4.75,,,,,498.99,1,6,6,121.8349,90.42,6.6684
C1=CC2=C(C(=C1)N)C(=O)NNC2=O,0.79,,,,,177.05,3,3,0,49.6018,91.74,-0.2014
C1=CC2=C(C(=C1)NS(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)N)NC=C2Cl,1.08,0.001,,,,385,3,4,4,91.9324,122.12,2.2695
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)C(=O)O,2.54,0.01,,,11.76350245,284.03,3,5,1,70.0379,111.9,1.5714
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=C(C=C3O)CO,2.19,,,,,270.05,3,5,1,69.0014,94.83,1.3655
C1=CC2=C(C(=C1)O)C(=O)C3=C(C2=O)C=CC=C3O,2.94,,,,,240.04,2,4,0,63.0786,74.6,1.8732
C1=CC2=C(C(=C1)O)N=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,-1.67,,,,,337.08,5,6,5,80.499,165.25,0.6919
C1=CC2=C(C(=C1)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C(=O)C4=C([C@@H]2[C@@H]5C6=C(C(=CC=C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)C8=C5C=C(C=C8O)C(=O)O)C=C(C=C4O)C(=O)O,1.13,,,,,862.2,12,18,9,202.3576,347.96,-1.0956
C1=CC2=C(C(=O)C(=O)C3=C2C=CC=N3)N=C1,2.12,,,,,210.04,0,4,0,56.129,59.92,1.5226
C1=CC2=C(C=C(C(=C2N=C1)O)C(=O)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC(=O)C5=CC(=C6C=CC=NC6=C5O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O,5.51,,,,,872.01,8,14,10,203.7924,341.92,3.856
C1=CC2=C(C=C(C=C2C=C1N)S(=O)(=O)O)O,0.57,,,,,239.03,3,4,1,59.8398,100.62,1.3743
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)C(=O)N2,0.47,,,,,192.02,1,4,1,46.0566,89.31,0.7296
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)NC2=O,0.58,,,,,192.02,1,4,1,44.8931,89.31,0.4784
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)NNC2=O,0.36,,,,,207.03,2,4,1,51.8438,108.86,0.1246
C1=CC2=C(C=C1[N+](=O)[O-])C(=O)OC2=O,-1.75,,,,,193,0,5,1,42.8424,86.51,0.9054
C1=CC2=C(C=C1[N+](=O)[O-])C=NN2,2.03,,,,,163.04,1,3,1,42.7481,71.82,1.4711
C1=CC2=C(C=C1[N+](=O)[O-])NC(=S)N2,2.31751,,,,,195.01,2,3,1,50.1378,74.72,2.13369
C1=CC2=C(C=C1[N+](=O)[O-])NC=N2,1.5,,,,,163.04,1,3,1,42.7481,71.82,1.4711
C1=CC2=C(C=C1[N+](=O)[O-])SC(=N2)N,1.41,,,,,195.01,1,5,1,50.6868,82.05,1.7867
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C1=NC2=C(N1COCCO)NC(=NC2=O)N,-1.03,0.85,,,2.483915441,225.09,3,7,4,55.5989,119.05,-1.3318
C1=NC2=NC=NC(=C2N1)N,-0.09,,,,,135.05,2,4,0,36.0961,80.48,-0.0649
C1=NC2C(N1)C(=S)NC=N2.O,-0.46,,,,,172.04,2,4,0,47.0432,80.28,-1.5532
C1=NN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O,-1.83,,,,,244.08,4,9,2,53.7138,143.72,-3.168
C1=NN=CN1N,-0.25,,,,,84.04,1,4,0,20.1724,56.73,-1.0081
C1=NN=NN1CC(=O)O,-1.01,,,,,128.03,1,5,2,25.4528,80.9,-1.2423
C1=NNC(=N1)N,-0.92,,,,,84.04,2,3,0,20.7951,67.59,-0.6131
C12(C(C(C(C(C1(F)F)(F)F)(F)F)(F)F)(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)F,8.35,,,,,461.97,0,0,0,47.254,0,5.5126
C12(C3(C(C(C(C1(C(C(C(C2(F)F)(F)F)(F)F)(F)F)F)(F)F)(F)F)(C(C(C(C3(F)F)(F)F)(F)F)(F)F)F)F)F,8.53,,,,,623.96,0,0,0,64.826,0,7.2134
C12(C3(C4(C5(C3(C(C1(C5(C2(C4(Cl)Cl)Cl)Cl)Cl)(Cl)Cl)Cl)Cl)Cl)Cl)Cl,6.89,0.01508,0,,,539.63,0,0,0,97.546,0,6.223
C12=C(C(=C(C(=C1Br)Br)Br)Br)C(=O)OC2=O,3.1,,,,,459.66,0,3,0,66.988,43.37,4.0472
C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OC2=O,2.66,,,,,283.86,0,3,0,56.228,43.37,3.6108
C12=C(C(=C(C(=C1Cl)Cl)Cl)Cl)OC3=C(O2)C(=C(C(=C3Cl)Cl)Cl)Cl,8.70845,,,,,455.74,0,2,0,93.112,18.46,8.8118
C12C(C(=O)OC1=O)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,2.83,,,,,367.81,0,3,0,68.416,43.37,3.1477
C12C(C(C3C1O3)Cl)C4(C(=C(C2(C4(Cl)Cl)Cl)Cl)Cl)Cl,4.98,0.01068,0,,,385.82,0,1,0,75.619,12.53,4.4527
C12C(NC(=O)N1)NC(=O)N2,-1.34,,,,,142.05,4,2,0,30.9108,82.26,-1.7358
C1C(=C(N2[C@@H](S1)[C@@H](C2=O)NC(=O)[C@H](C3=CC=CC=C3)S(=O)(=O)[O-])C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N.[Na+],-0.76,,,,,554.05,2,9,8,121.0908,193.71,-5.2326
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)CSC4=NNN=C4,-0.27,0.4,,,,462.08,5,9,7,111.8264,174.53,0.041
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl,0.8,,,,,367.04,3,5,4,88.9079,112.73,0.6213
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3CN)C(=O)O)CSC4=NN=NN4CC(=O)O,-0.35,0.19,,,,519.1,4,11,10,123.8987,193.63,-0.7102
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=C(C=C4)C(=O)N,-0.59,,,,,458.07,2,7,7,110.2336,136.51,-1.2189
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CS3)C(=O)[O-])C[N+]4=CC=CC=C4,-1.62,0.8,,,,415.07,1,6,6,101.7157,93.42,-0.3178
C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CN3C=NN=N3)C(=O)[O-])CSC4=NN=CS4.[Na+],-0.67,,,,,462,1,13,7,95.5057,158.92,-5.2752
C1C(=O)CC2=CC=CC=C21,2.27,,,,,132.06,0,1,0,38.857,17.07,1.3543
C1C(=O)N=C2C=CC(=CC2=C(N1O)C3=CC=CC=C3)Cl,1.49,,,,,286.05,1,3,1,74.6845,52.9,1.3475
C1C(=O)NC(=NC1=O)N,-0.960145,,,,,127.04,2,3,0,29.3891,84.55,-1.6524
C1C(=O)NC(=O)N1,-1.68835,,,,,100.03,2,2,0,21.5414,58.2,-1.1742
C1C(=O)NC(=O)NC1=O,-1.47,,,,,128.02,2,3,0,26.2984,75.27,-1.2575
C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3,2.19,0.13,,,,281.08,1,4,2,78.6741,84.6,2.3843
C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl,2.41,0.21,15,38.1645,1.772383877,315.04,1,4,2,83.6841,84.6,3.0377
C1C(=O)NC2=C(C=C(C=C2)Br)C(=N1)C3=CC=CC=N3,1.87,0.48,,,0.988220993,315,1,3,1,77.5147,54.35,2.6336
C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3,2.93,0.03,,,,270.06,1,2,1,77.0297,41.46,3.1295
C1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3Cl,3.15,0.051,,,,304.02,1,2,1,82.0397,41.46,3.7829
C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl,3.36,,,,,311.01,0,1,2,67.648,20.31,3.5144
C1C(C(CS1(=O)=O)(Cl)Cl)(Cl)Cl,2.87,,,,,255.87,0,2,0,47.5278,34.14,1.7626
C1C(C2(C(=C(C1(C2(Cl)Cl)Cl)Cl)Cl)Cl)CBr,5.9,,,,,389.77,0,0,1,72.238,0,5.2331
C1C(CC(=O)NC1=O)C2=CC=C(C=C2)Cl,1.97,,,,,223.04,1,2,1,56.5767,46.17,1.8602
C1C(CC1(F)F)CN2C(C3=CC=CC=C3C2=O)C(=O)NCC4=CC=C(C=C4)OC(F)(F)F,,,10,25.443,,454.13,1,3,6,102.8622,58.64,4.4438
C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br,7.34,,,,,538.06,1,3,3,148.6848,37.3,8.2585
C1C(CN(C1=O)CC(=O)N)O,-2.12,,,,,158.07,2,3,2,36.3982,83.63,-1.9351
C1C(CN1C2=C(C=C3C(=C2Cl)N(C=C(C3=O)C(=O)O)C4=C(C=C(C(=N4)N)F)F)F)O,0.13,0.16,,,5.693830191,440.05,3,7,3,101.8155,121.68,1.9177
C1C(COC(O1)C(Cl)(Cl)Cl)(CO)CO,1.21,,,,,263.97,2,4,2,52.5866,58.92,0.7005
C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)Br,3.24,,,,,374.95,0,4,3,81.446,39.94,3.6642
C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O,3.13473,,,,,242.09,2,3,1,68.1536,49.69,2.8165
C1C(COCO1)([N+](=O)[O-])Br,0.01,,,,,210.95,0,4,1,35.4234,61.6,0.3586
C1C(COCO1)(CO)CO,-0.63,,,,,148.07,2,4,2,33.3756,58.92,-1.0383
C1C(N(C(S1)C2=CC=CC=C2Cl)C(=O)C3=CC=C(C=C3)Cl)C(=O)O,,,15.49,39.411207,,381,1,3,3,95.6963,57.61,4.3344
C1C(O[C@H](O1)CO)N2C=CC(=NC2=O)N,-1.53,,,,,213.07,2,7,2,49.8572,99.6,-1.3107
C1C(O1)C(=O)N,-0.53,0.98,,,,87.03,1,2,1,18.9344,55.62,-1.1295
C1C(O1)C2=CC=CC=C2,1.61,,,,,120.06,0,1,1,35.135,12.53,1.7579
C1C(O1)CBr,0.85,,,,,135.95,0,1,1,23.534,12.53,0.7801
C1C(O1)CCl,0.45,,,,,92,0,1,1,20.46,12.53,0.624
C1C(O1)CN(CC2CO2)C3=CC=C(C=C3)CC4=CC=C(C=C4)N(CC5CO5)CC6CO6,2.82,,,,,422.22,0,6,12,119.076,56.6,2.4854
C1C(O1)CN(CC2CO2)C3=CC=C(C=C3)OCC4CO4,1.5,,,,,277.13,0,5,8,73.37,50.06,1.0682
C1C(O1)CN2C(=O)N(C(=O)N(C2=O)CC3CO3)CC4CO4,-0.2,0.402,180,457.974,,297.1,0,9,6,68.442,103.59,-2.6319
C1C(O1)CO,-0.95,,,,,74.04,1,2,1,16.8258,32.76,-0.6225
C1C(O1)COC2=CC(=CC=C2)OCC3CO3,1.7,,,,,222.09,0,4,6,56.912,43.52,1.2418
C1C(O1)COC2=CC=C(C=C2)C(C3=CC=C(C=C3)OCC4CO4)C(C5=CC=C(C=C5)OCC6CO6)C7=CC=C(C=C7)OCC8CO8,5.4307,,,,,622.26,0,8,17,170.394,87.04,5.761
C1C(O1)COC2=CC=C(C=C2)C(C3=CC=C(C=C3)OCC4CO4)C5=CC=C(C=C5)OCC6CO6,4.11,,,,,460.19,0,6,12,125.976,65.28,4.1996
C1C(O1)COC2=CC=C(C=C2)CC3=CC=C(C=C3)OCC4CO4,3.38,,,,,312.14,0,4,8,86.16,43.52,2.8326
C1C(O1)COC2=CC=CC=C2,1.91,,,,,150.07,0,2,3,41.677,21.76,1.4642
C1C(O1)COCCCCOCC2CO2,0.6,,,,,202.12,0,4,9,50.352,43.52,0.5974
C1C(O1)COCCOCC2CO2,-0.07,,,,,174.09,0,4,7,41.118,43.52,-0.1828
C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O,2.52352,,,,,272.07,3,5,1,70.1949,86.99,2.5099
C1C(OC2=CC=CC=C2O1)C(=O)NC3=CC=C(C=C3)C4=CNN=C4,3.29,,14.19,36.103617,,321.11,2,4,3,89.0064,76.24,2.8552
C1C(OC2=CC=CC=C2O1)CN=C(N)N,0.02,,,,,207.1,2,3,2,57.0298,82.86,0.0998
C1C(OC2=CC=CC=C2O1)CN3C4=C(C(=O)N(C3=O)O)SC=C4,,,134.9,343.22607,,332.05,1,8,2,83.8825,82.69,1.302
C1C(S/C(=C(/C#N)\N2C=CN=C2)/S1)C3=CC=CC=C3Cl,3.17,,,,,319,0,5,2,85.298,41.61,4.40748
C1C[C@@H]([C@@H]([C@@H]2[C@@H]1CN3CCC4=C([C@@H]3C2)NC5=CC=CC=C45)C(=O)O)O.O,0.75,,,,,358.19,3,3,1,97.8941,108.06,1.734
C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)NC(=O)N4CC[C@@H](C4)O)C5=C(C=CC(=C5)F)F,2.44,0.3,,,,428.18,2,6,3,109.8815,86,2.9475
C1C[C@@H](N[C@@H]1CC2=CC=C(C=C2)NC(=O)[C@@H]3CCC4=NC=CC(=O)N34)[C@@H](C5=CC=CC=C5)O,2.38,0.4955,,,,444.22,3,6,6,125.9782,96.25,2.766
C1C[C@@H](O[C@@H]1CO)N2C=CC(=NC2=O)N,-0.63,0.96,,,1.833152116,211.1,2,6,2,53.1392,90.37,-0.5046
C1C[C@@H](O[C@@H]1CO)N2C=NC3=C(N=CN=C32)N,-0.25,,,,,235.11,2,7,2,59.9652,99.08,0.0784
C1C[C@@H](O[C@@H]1CO)N2C=NC3=C2NC=NC3=O,-1.24,0.951,0,,8.579761259,236.09,2,6,2,58.3785,93.03,-0.2105
C1C[C@@H]2C[C@H]1N3[C@H](O2)CN4C=C(C(=O)C(=C4C3=O)O)C(=O)NCC5=C(C=C(C=C5F)F)F,1.36,0.01,,,,449.12,2,6,3,102.3225,100.87,1.6344
C1C[C@H]([C@@H](NC1)CC(=O)CN2C=NC3=CC(=C(C=C3C2=O)Cl)Br)O.Cl,2.32,,,,,448.99,2,6,4,102.6165,84.22,2.3063
C1C[C@H]([C@@H]2[C@@H]([C@@H](CN2C1)O)O)O,-1.02,,,,,173.11,3,4,0,42.6154,63.93,-1.4529
C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N)N)N,-1.66,,,,,451.26,9,13,6,106.9812,247.94,-5.2666
C1C[C@H]([C@H](O[C@@H]1CN)O[C@@H]2[C@H](C[C@H]([C@@H]([C@H]2O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)NC(=O)[C@H](CCN)O)N)N.OS(=O)(=O)O,-1.69,,,,,650.28,13,17,10,144.7921,371.87,-7.0522
C1C[C@H](C2=C(C=CC=N2)[C@H]([C@@H]1C3=C(C(=CC=C3)F)F)N)OC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6,3.73,0.014,3.424,8.7116832,,534.22,2,7,3,138.9181,119.13,4.49
C1C[C@H](CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N,2.47,0.4,,,9.682308038,320.16,2,4,3,94.4326,72.94,2.5914
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N,1.04,,,,,1055.43,13,16,19,268.5167,425.55,-4.3291
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)NC(=O)CNC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N,1.05,,,,,1226.5,16,19,25,307.5458,512.85,-6.9805
C1C[C@H](N(C1)C(=O)[C@@H]2CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=CC=C4)N)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N,1.04,,,,,1039.44,12,15,19,266.8519,405.32,-4.0347
C1C[C@H](N(C1)C(=O)[C@@H]2CSSCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CC(=O)N)CCC(=O)N)CC3=CC=CC=C3)CC4=CC=C(C=C4)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N,-1.59,,,,,1068.43,13,15,19,272.1637,437.91,-4.3417
C1C[C@H](N(C1)C(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCC(=O)N3)C(=O)N,-2.46,,,,,362.17,4,5,6,89.3165,150.28,-1.8081
C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)N,-3.6,0.93,,,1.236884188,265.04,2,5,3,52.579,130.24,-1.5253
C1C[C@H](N2C[C@@H]1N(C2=O)OS(=O)(=O)O)C(=O)NC3CCNCC3,-3.1,0.78,,,0.933847843,348.11,3,6,4,77.419,128.28,-1.1424
C1C[C@H]2[C@@H](C[C@@H]1N2)C3=CN=C(C=C3)Cl.Cl,1.95,,,,,244.05,1,2,1,63.7987,24.92,2.7647
C1C[C@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1,4.38,,,,,136.13,0,0,0,41.662,0,2.8326
C1C[C@H]2C(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CC3=CNC4=CC=CC=C43)CC(=O)O)CCCCN=C(N)N)C(=O)N,-1.84,0.75,,,0.444046616,831.32,10,11,10,212.9782,326.39,-2.0544
C1C[C@H]2C[C@@H]1[C@H]3[C@@H]2C(=O)N(C3=O)CCCCN4CCN(CC4)C5=NC=CC=N5,2.07,,,,,383.23,0,6,6,104.45,69.64,1.4099
C1C[N+]2(CCC1(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)CCOCC5=CC=CC=C5,5.03,0.11,,,,428.26,1,2,8,127.9932,29.46,5.14
C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5,3.57,,64,162.8352,,484.16,1,6,9,130.5232,55.76,4.6668
c1c[nH]c(=Nc2ccnc3cc(-c4cnc(N5CCCCCC5)nc4)ccc23)cn1,4.61,0.01,,,,397.2,1,6,3,117.2607,82.95,4.0277
c1c[nH]c2n[nH]c(=Nc3ccc4c(C5CC5)nsc4c3)c-2n1,3.58,0.012,,,,308.08,2,5,2,84.1734,82.61,2.9571
c1c[nH]c2n[nH]c(=Nc3ccc4c(C5CCCC5)noc4c3)c-2n1,3.9,0.013,,,,320.14,2,5,2,87.7964,95.75,3.2688
C1C=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)/C(=C\CC(=O)O)/C3=CSC(=N3)N)C(=O)O,-0.78,,,,,410.04,4,8,6,97.4977,162.92,-0.0482
C1C=CC=[C-]1.[CH-]1C=CC=C1.Cl[Zr+2]Cl,5.17,,,,,289.92,0,0,0,55.311,0,4.08769
C1C=CC=[C-]1.C1C=CC=[C-]1.[Cl-].[Cl-].[Ti+4],-1.5,,,,,247.96,0,0,0,43.14,0,-3.38312
C1C=CC=C1,2.39,,,,,66.05,0,0,0,22.897,0,1.5025
C1C=CC2=CC=CC=C21,2.92,,,,,116.06,0,0,0,39.18,0,2.2559
C1C=CC2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,5.50593,,,,,335.86,0,0,0,71.074,0,5.0242
C1C=CC2C1C3CC2C=C3,3.71,,,,,132.09,0,0,0,41.474,0,2.3846
C1C=CCC2C1C(=O)N(C2=O)SC(C(Cl)Cl)(Cl)Cl,3.8,,0,,,346.91,0,3,3,74.729,37.38,3.5209
C1C=CCC2C1C(=O)N(C2=O)SC(Cl)(Cl)Cl,2.52,,,,,298.93,0,3,1,65.088,37.38,2.9135
C1C=CCC2C1C(=O)OC2=O,0.25,,,,,152.05,0,3,0,36.453,43.37,0.6522
C1C=CCC2C1CC=C2,3.79,,,,,120.09,0,0,0,39.111,0,2.5287
C1C=CCS1(=O)=O,-0.43,,,,,118.01,0,2,0,27.7938,34.14,-0.029
C1C2=C(C(=CC=C2)O)C(=O)C3=C1C=CC=C3O,3.19,,,,,226.06,2,3,0,62.4521,57.53,2.233
C1C2=C(C=C(C=C2)O)C3=CC=CC=C31,3.19,0.02488,20.56,52.310808,,182.07,1,1,0,56.3488,20.23,2.9634
C1C2=C(C=CC(=C2)Cl)NC1=O,2.14,,,,,167.01,1,1,0,43.7857,29.1,1.8346
C1C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)N,1.52,,61.66,156.881538,,196.1,2,2,0,63.5088,52.04,2.4222
C1C2=C(C=CC(=C2)N)N=C3N1C(=O)C4=CC=CC=C43,0.81,,,,,249.09,1,3,0,73.3669,58.69,2.3165
C1C2=C(C=CC(=C2Cl)Cl)NC3=NC(=CN31)O.Cl,1.79,,,,,290.97,2,4,0,69.9865,50.08,3.4226
C1C2=CC(=C(C=C2[C@@H]3[C@]1(COC4=C3C=CC(=C4O)O)O)O)O,1.41,,,,,302.08,5,6,0,75.535,110.38,1.3205
C1C2=CC=CC=C2C(=O)C3=C(O1)C=CC(=C3)CC(=O)O,3.54,,,,,268.07,1,3,2,71.9883,63.6,2.4371
C1C2=CC=CC=C2C(=O)C3=CC=CC=C31,3.66,,,,,194.07,0,1,0,59.1225,17.07,2.8218
C1C2=CC=CC=C2C(=O)N3N1C(=O)C4=CC=CC=C4C3,2.32,,,,,264.09,0,2,0,72.631,40.62,2.2134
C1C2=CC=CC=C2C(=O)O1,0.8,,,,,134.04,0,2,0,35.5615,26.3,1.357
C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-],3.38,1,9.537,24.2649891,,211.06,0,2,1,61.3384,43.14,3.166
C1C2=CC=CC=C2C3=C1C=C(C=C3)N,3.14,,,,,181.09,1,1,0,59.0964,26.02,2.84
C1C2=CC=CC=C2C3=C1C=C(C=C3)NC(=O)C(F)(F)F,4.37,,,,,277.07,1,1,1,69.3687,29.1,3.7586
C1C2=CC=CC=C2C3=C1C=C(C=C3)O,3.19,,,,,182.07,1,1,0,56.3488,20.23,2.9634
C1C2=CC=CC=C2C3=CC=CC=C31,4.18,0.01567,12.08,30.735144,,166.08,0,0,0,54.684,0,3.2578
C1C2=CC=CC=C2N(C1=O)C3=C(C=CC=C3Cl)Cl,4.88,,,,,277.01,0,1,1,73.754,20.31,4.2142
C1C2=CC=CC=C2N(C3=CC=CC=C3C1=O)C(=O)N,2.17,0.6,,,498.5447304,252.09,1,2,0,72.6409,63.4,2.6422
C1C2=CC=CC3=C2C4=C(C=CC=C41)C=C3,4.92,,,,,190.08,0,0,0,64.26,0,3.8972
C1C2=CN=C(N2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4F)CO,1.85,0.1,,,,341.07,1,4,2,90.2398,50.41,3.5081
C1C2=NN=CN2C3=C(C=C(C=C3)Cl)C(=N1)C4=CC=CC=C4,2.5,,,,,294.07,0,4,1,82.154,43.07,3.2717
C1C2C(C(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,4.35132,,,,,353.83,0,2,0,68.276,26.3,3.6211
C1C2C(C3=C1C=C(C=C3)Cl)(N=C(S2)C4=CC=CC=C4)O,3.38,,,,,301.03,1,3,1,83.4108,32.59,3.6034
C1C2C(COS(=O)(=O)O1)C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl,3.66,,,,,419.81,0,4,0,78.1408,52.6,3.3559
C1C2C=CC1C3C2C(=O)OC3=O,0.94,,,,,164.05,0,3,0,38.816,43.37,0.5081
C1C2C3CC4C(C3C1C5C2O5)O4,1.93,,,,,164.08,0,2,0,40.516,25.06,0.807
C1C2CC(C1C=C2)C3NC4=CC(=C(C=C4S(=O)(=O)N3)S(=O)(=O)N)Cl,1.95,,,,,389.03,3,5,2,89.4014,118.36,1.2295
C1C2CC3CC(C2)(CC1C3=O)O,1.15,,,,,166.1,1,2,0,43.5118,37.3,1.1265
C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=CC(=C4)N5C(=O)NC(=O)C=N5)Cl,,,37,94.1391,,414.15,2,5,4,108.4029,96.85,2.5204
C1C2CC3CC1CC(C2)(C3)N,2.44,0.33,,,6.57518582,151.14,1,1,0,45.0904,26.02,1.9139
C1C2CC3CC1CC(C2)(C3)NCCOC(=O)COC4=CC=C(C=C4)Cl,4.92,,,,,363.16,1,4,7,96.8117,47.56,3.8204
C1C2CN(CC1CN(C2)C(=O)C3=CC=C(C=C3)N)CC4=CC=CC=C4,2.78,,,,,335.2,1,3,3,100.0739,49.57,2.8629
C1C2N1C(=O)N=C2N,-1.02,,,,,111.04,1,2,0,27.5124,58.46,-0.8386
C1CC(=C(N2[C@H]1[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)Cl.O,0.88,,,,,367.09,3,4,4,89.2977,144.23,-0.1139
C1CC(=CC2=CC=CS2)C(=O)C(=CC3=CC=CS3)C1,4.56,,,,,286.05,0,3,2,83.45,17.07,5.0296
C1CC(=N)N(C1)CC2=C(C(=O)NC(=O)N2)Cl,1.11,0.92,,,,242.06,3,3,2,60.0641,92.81,0.28967
C1CC(=O)CC(=O)C1,0.16,,,,,112.05,0,2,0,28.482,34.14,0.6986
C1CC(=O)N([C@@H]1C(=O)N(C2=CC(=CN=C2)F)[C@@H](C3=CC=CC=C3Cl)C(=O)NC4CC(C4)(F)F)C5=NC=CC(=C5)C#N,3.01,0.06,,,8.247274814,582.14,1,6,7,141.4457,119.29,4.32458
C1CC(=O)N(C1)CC(=O)N,-1.54,1,,,0.447901393,142.07,1,2,2,35.0084,63.4,-0.9059
C1CC(=O)N(C1)CCO,-0.7,1,0.1559,0.39665637,,129.08,1,2,2,32.8998,40.54,-0.3989
C1CC(=O)N(C1=O)Cl,-0.23,,,,,132.99,0,2,0,26.94,37.38,0.2892
C1CC(=O)N(C1=O)CO,-0.6,,,,,129.04,1,3,1,28.1728,57.61,-0.9148
C1CC(=O)N[C@@H]1C(=O)N[C@H]2C[C@@H]2C3=CC=CC=C3,1.4,,,,,244.12,2,2,3,66.8954,58.2,0.9373
C1CC(=O)N[C@@H]1C(=O)N2CSC[C@H]2C(=O)O,-0.4,0.96,,,,244.05,2,4,2,56.7595,86.71,-0.7489
C1CC(=O)N[C@@H]1C(=O)O,-2.08,,,,,129.04,2,2,1,28.8005,66.4,-0.6504
C1CC(=O)NC(=O)C1N2C(=O)C3=C(C2=O)C(=CC=C3)N,-0.16,0.72,,,1.081749497,273.07,2,5,1,67.5261,109.57,-0.33
C1CC(=O)NC(=O)C1N2C(=O)C3=CC=CC=C3C2=O,0.33,0.4,,,2.49947837,258.06,1,4,1,63.1137,83.55,0.0878
C1CC(=O)NC(=O)C1N2CC3=C(C2=O)C=CC=C3N,0.01,0.7,,,2.886983706,259.1,2,4,1,66.8996,92.5,0.0298
C1CC(=O)NC1,-0.85,,,,,85.05,1,1,0,22.2437,29.1,-0.1036
C1CC(=O)NC1=O,-0.67,,,,,99.03,1,2,0,22.3837,46.17,-0.577
C1CC(=O)NC2=C1C=CC(=C2)OCCCCN3CCN(CC3)C4=C(C(=CC=C4)Cl)Cl,5.52,0.01,,,28.89447236,447.15,1,4,7,123.2367,44.81,4.8593
C1CC(=O)NN=C1C2=CC=C(C=C2)N3C=CN=C3,0.96,,,,,240.1,1,4,2,67.4777,59.28,1.4864
C1CC(=O)OC(=O)C1,-0.25,,,,,114.03,0,3,0,24.95,43.37,0.2401
C1CC(=O)OC1,-0.64,,,,,86.04,0,2,0,20.193,26.3,0.3234
C1CC(=O)OC1=O,-1.04,,,,,100.02,0,3,0,20.333,43.37,-0.15
C1CC(C(C(C1)(COC(=O)C2=CN=CC=C2)COC(=O)C3=CN=CC=C3)O)(COC(=O)C4=CN=CC=C4)COC(=O)C5=CN=CC=C5,3.1,,,,,640.22,1,13,12,162.8018,176.99,3.512
C1CC(C(CC1C(CBr)Br)Br)Br,5.15,,,,,423.77,0,0,2,69.28,0,4.4719
C1CC(C(CCC(C(CCC(C1Br)Br)Br)Br)Br)Br,5.92,,,,,635.65,0,0,0,103.992,0,6.9216
C1CC(C1)(C(=O)O)C(=O)O.[NH2-].[NH2-].[Pt+2],0.1,1,,,,371.04,2,2,2,42.1244,141.6,1.7576
C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=N3)C=CN5C4=NNC5=O)C6=CC=CC=C6)N,3.98,,,,,407.17,2,5,3,121.7021,89.07,4.2427
C1CC(C1)(C2=CC=C(C=C2)C3=C(C=CC4=CC=NN43)C5=CC=CC=C5)N,,,10.23,26.028189,,339.17,1,3,3,105.7804,43.32,5.0062
C1CC(C1)(C2=CC=C(C=C2)C3=C(C=CN4C3=NC=C4)C5=CC=CC=C5)N,,,9.12,23.204016,,339.17,1,3,3,105.7804,43.32,5.0062
C1CC(C1)(C2=CC=C(C=C2)C3=C(N4C=CC(=CC4=N3)C(=O)N)C5=CC=CC=C5)N,,,3.72,9.464796,,382.18,2,4,4,114.2983,86.41,4.1051
C1CC(C1)(C2=CC=C(C=C2)C3=C(N4C=CC=CC4=N3)C5=CC=CC=C5)N,5.01,,18.2,46.30626,,339.17,1,3,3,105.7804,43.32,5.0062
C1CC(C1)(C2=CC=C(C=C2)C3=NC=C4C=CC=NC4=C3C5=CC=CC=C5)N,,,19.5,49.61385,,351.17,1,3,3,110.1264,51.8,5.3017
C1CC(C1)(C2=CC=C(C=C2)C3=NC4=CC=CC=C4C=C3C5=CC=CC=C5)N,5.91,,13.49,34.322607,,350.18,1,2,3,112.3314,38.91,5.9067
C1CC(C1)(C2=CC=C(C=C2)C3=NN4C=CN=C4C=C3C5=CC=CC=C5)N,4.4,,7.76,19.743768,,340.17,1,4,3,103.5754,56.21,4.4012
C1CC(C1)C(=O)C2=CC=CC=C2,2.77,,,,,160.09,0,1,2,48.1135,17.07,2.6694
C1CC(C1)C(=O)O,0.67,,,,,100.05,1,1,1,24.9768,37.3,0.8711
C1CC(C1)CN2CC[C@]34[C@@H]5[C@H](CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O)O,1.72,0.5,,,2961.25,357.19,3,5,2,95.4144,73.16,1.7073
C1CC(C2=C(C3=CC=CC=C3N=C2C1)N)O.C(=C\C(=O)O)\C(=O)O,1.63,,,,,330.12,4,5,2,88.4648,133.74,1.8985
C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O,2.94,,,,,292.11,1,3,1,85.3718,50.44,3.9668
C1CC(C2=CC=CC=C2C1)C3=NCCN3.Cl,0.72,,,,,236.11,1,2,1,69.6737,24.39,2.53
C1CC(C2=CC=CC=C2C1)O,1.98,,,,,148.09,1,1,0,44.3398,20.23,2.0563
c1cc(-c2ccc3ncnc(N=c4cc[nH]cc4)c3c2)cc(N2CCOCC2)c1,4.27,0.012,,,,383.17,1,5,3,114.0217,66.4,3.6939
c1cc(-c2ccc3ncnc(N=c4cc[nH]cc4)c3c2)nc(N2CCOCC2)n1,3.06,0.03,,,,385.17,1,7,3,109.6117,92.18,2.4839
c1cc(-c2ccc3ncnc(N=c4cccn[nH]4)c3c2)cc(N2CCOCC2)c1,3.67,0.017,,,,384.17,1,6,3,111.8167,79.29,3.0889
c1cc(-c2ccc3ncnc(N=c4cncc[nH]4)c3c2)cc(N2CCOCC2)c1,3.67,0.032,,,,384.17,1,6,3,111.8167,79.29,3.0889
C1CC(CC=C1)C=O,0.88,,,,,110.07,0,1,1,32.545,17.07,1.5416
C1CC(CC=C1)C2=CC=CC=C2,4.36,,,,,158.11,0,0,1,52.174,0,3.5103
C1CC(CC=C1)CO,1.26,,,,,112.09,1,1,1,33.5668,20.23,1.335
C1CC(CCC1=O)(C#N)C2=CC=C(C=C2)F,2.65,,,,,217.09,0,2,1,57.166,40.86,2.73018
C1CC(CCC1C2=CC=C(C=C2)Cl)C3=C(C4=CC=CC=C4C(=O)C3=O)O,5.11,0.001,,,51.96023912,366.1,1,3,2,101.4793,54.37,5.3485
C1CC(CCC1CN)C(=O)O,-2.11,0.97,,,0.626726573,157.11,2,2,2,42.1382,63.32,0.8361
C1CC(CCC1CN)C(=O)OC2=CC=C(C=C2)CCC(=O)O.Cl,2.71,,,,,341.14,2,4,6,89.7842,89.62,2.7961
C1CC(CCC1COCC2CO2)COCC3CO3,1.88,,,,,256.17,0,4,8,66.566,43.52,1.6236
C1CC(CCC1NC2=NC=NC3=C2C=NN3)OC[C@@H](C4=CC=CC=C4F)F,2.61,,,,,373.17,2,5,6,97.5514,75.72,3.9425
C1CC(CCC1NCC2=C(C(=CC(=C2)Br)Br)N)O.Cl,3.64,,,,,411.96,3,3,3,88.6049,58.28,3.6087
C1CC(CCC1OP(=O)([O-])OCC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-])(C2=CC=CC=C2)C3=CC=CC=C3.O.[Na+].[Na+].[Na+].[Gd+3],None,0.15,,,0.254820184,976.11,0,17,23,167.4533,300.46,-15.3717
c1cc(N2CCOCC2)nc(-c2ccc3ncnc(N=c4cc[nH]cc4)c3c2)n1,3.06,0.03,,,,385.17,1,7,3,109.6117,92.18,2.4839
C1CC(NC1)C(=O)O,-2.54,,,,,115.06,2,2,1,28.6605,49.33,-0.177
C1CC(OC1)N2C=C(C(=O)NC2=O)F.C1=CNC(=O)NC1=O,0.024,0.48,,,1.242234212,312.09,3,6,1,73.1871,129.81,-0.9521
C1CC[C@@H]2[C@@H](C1)CCCN2S(=O)(=O)C3=CC4=C(C=C3)NCCC4,3.99391,,,,,334.17,1,3,2,92.1245,49.41,3.388
C1CC[C@H]([C@@H](C1)[NH-])[NH-].C(=O)(C(=O)O)O.[Pt+2],0.55,0.13,,,,397.06,2,2,0,49.959,122.2,1.5551
C1CC[C@H]([C@@H](C1)C(=O)NC2(CC2)C#N)C(=O)N3CCN(CC3)C4=NC5=C(S4)C=NC=C5,,,4.9,12.46707,,438.18,1,7,4,117.3767,102.22,2.31868
C1CC[C@H]([C@@H](C1)CN2CCN(CC2)C3=NSC4=CC=CC=C43)CN5C(=O)[C@H]6[C@@H]7CC[C@@H](C7)[C@H]6C5=O,4.56,0.01,,,,492.26,0,6,5,138.252,56.75,4.2558
C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].C1CC[C@H]2CN(C[C@H]2C1)C(=O)C[C@H](CC3=CC=CC=C3)C(=O)[O-].O.O.[Ca+2],3.13,,,,,704.33,0,6,10,183.5576,183.88,1.2376
C1CC=CC(=O)C1,0.61,,,,,96.06,0,1,0,27.998,17.07,1.2956
C1CC=CC1,2.63,,,,,68.06,0,0,0,22.991,0,1.7265
C1CC=COC1,0.69,,,,,84.06,0,1,0,24.326,9.23,1.3105
C1CC1(C(=O)NC2=C(C=C(C=C2)Cl)Cl)C(=O)O,2.68,0.984,0.3364,0.85590252,,273,2,2,3,64.3945,66.4,2.7967
C1CC1(C(CC2=CC=CC=C2Cl)(CN3C(=S)N=CN3)O)Cl,2.12,,,,,343.03,2,4,5,85.3355,53.84,3.33929
C1CC1(C(CC2=CC=CC=C2Cl)(CN3C=NC=N3)O)Cl,3.08,,,,,311.06,1,4,5,77.9458,50.94,2.6767
C1CC1(C2=CC(=C(C=C2)C3=CC(=C(C=C3)Cl)Cl)F)C(=O)O,4.76,,38.9,98.97327,,324.01,1,1,3,80.4038,37.3,4.9157
C1CC1[C@@]2(C3=C(C=CC(=C3)Cl)NC(=O)N2)C#CC4=CC=CC=N4,3.13,1,0,,,323.08,2,2,1,89.1234,54.02,3.5271
C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F,3.87,0.0254,8.51,21.651993,,315.03,1,2,0,69.7887,38.33,4.0731
C1CC1C(=O)N2CCN(CC2)C(=O)C3=C(C=CC(=C3)CC4=NNC(=O)C5=CC=CC=C54)F,1.96,0.18,,,2.205170868,434.18,1,4,4,116.7772,86.37,2.3474
C1CC1C(=O)NC2=CC(=C(C=C2)Cl)Cl,3.73,,,,,229.01,1,1,2,57.8157,29.1,3.3419
C1CC1C(C2CC2)NC3=NCCO3,0.65,0.9,,,,180.13,1,3,3,50.6257,33.62,1.1508
C1CC1C=O,0.6,,,,,70.04,0,1,1,18.788,17.07,0.5953
C1CC1C2=C(C=NN2C3=CC=CC4=C3C=CC=N4)C(=O)N=C(N)N,1.85,0.34,,,,320.14,2,4,3,90.9803,112.18,1.7115
C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)C(=O)O)Cl,4.44,0.005,2.221,5.6508903,,556,2,6,7,136.305,97.11,6.1428
C1CC1C2=CC=CC=C2OCC3=NCCN3,1.96,,,,,216.13,1,3,4,64.2167,33.62,1.9445
C1CC1CN[C@@H](C2=CC(=C(C=C2)F)NC(=O)C3=CC(=NN3C4=CC=CC(=C4)CN)C(F)(F)F)C5=CC=CC(=C5)C#N,5.58,0.01,,,,562.21,3,6,9,144.5373,108.76,5.70188
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C1CN(CCN1)C(=O)C2=CC=CO2,0.22,,,,,180.09,1,3,1,47.4812,45.48,0.325
C1CN(CCN1)C(=S)S,0.48,,,,,162.03,2,2,0,46.0267,15.27,0.1063
C1CN(CCN1)C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,2.71,,,,,288.14,1,2,3,79.0857,15.27,2.9594
C1CN(CCN1)C2=C3C(=CC=C2)OCCO3.Cl,0.99,,,,,256.1,1,4,1,69.7627,33.73,1.2892
C1CN(CCN1)C2=CC(=CC=C2)Cl,2.11,,,,,196.08,1,2,1,56.5347,15.27,1.7496
C1CN(CCN1)C2=CC=CC=C2,1.1,,,,,162.12,1,2,1,51.5247,15.27,1.0962
C1CN(CCN1)C2=CC=CC=C2Cl,2.13,,,,,196.08,1,2,1,56.5347,15.27,1.7496
C1CN(CCN1)C2=NC3=CC=CC=C3C=C2.C(=C\C(=O)O)\C(=O)O,2.04,,,,,329.14,3,5,3,91.2373,102.76,1.3562
C1CN(CCN1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl,3.6,,,,,313.1,1,4,0,88.6077,36.86,3.4292
C1CN(CCN1)CC2=CC(=C(C=C2)Cl)C(=O)NCC34CC5CC(C3)CC(C5)C4,,,4.46,11.347578,,401.22,2,3,5,112.5369,44.37,3.6914
C1CN(CCN1)CCN,-0.7,,,,,129.13,2,3,2,38.3641,41.29,-1.1497
C1CN(CCN1)CCO,-0.74,,,,,130.11,2,3,2,36.3955,35.5,-1.1161
C1CN(CCN1)N=O,0.18,,,,,115.07,1,3,1,30.2377,44.7,-0.427
C1CN(CCN1)S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)F)Cl)Cl,0.16,,3,7.6329,,462.03,4,5,4,108.7967,110.77,3.076
C1CN(CCN1C(=O)CCBr)C(=O)CCBr,0.42,,,,,353.96,0,2,4,69.982,40.62,1.2272
C1CN(CCN1C(C(Cl)(Cl)Cl)NC=O)C(C(Cl)(Cl)Cl)NC=O,2.2,,,,,431.92,2,4,6,89.7014,64.68,1.4886
C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F,5.78,,,,,404.21,0,2,6,118.132,6.48,5.3852
C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4,5.77,,,,,368.23,0,2,6,118.216,6.48,5.107
C1CN(CCN1C[C@H](COC2=CC=CC3=C2C=CC=N3)O)C4C5=CC=CC=C5[C@H]6[C@H](C6(F)F)C7=CC=CC=C47.Cl.Cl.Cl,5.48,,,,,635.17,1,5,6,168.1578,48.83,6.4768
C1CN(CCN1CC(CO)O)C2=CC=CC=C2,1.47,,,,,236.15,2,4,4,68.1876,46.94,0.1618
C1CN(CCN1CC/C=C\2/C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO,4.51,0.01,,,179.8425367,434.16,1,4,5,113.6708,26.71,4.6017
C1CN(CCN1CC2=CC=C(C=C2)C3=C(C=C(C=C3)C(C(F)(F)F)(C(F)(F)F)O)F)CC4=CC=NC=C4,,,8.71,22.160853,,527.18,1,4,6,122.6338,39.6,5.5177
C1CN(CCN1CC2=CC=CC=C2)C(=O)C3=CC4=CC=CC=C4O3,2.47,,,,,320.15,0,3,3,93.8365,36.69,3.3908
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C(=O)COC4=CC=C(C=C4)Cl.Cl,3.19,,,,,424.1,0,5,5,108.617,51.24,3.2137
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)C4=NC=CC=N4,1.66,,,,,298.14,0,6,3,82.087,50.72,1.5275
C1CN(CCN1CC2=CC3=C(C=C2)OCO3)CC(=O)N4C5=CC=CC=C5SC6=CC=CC=C64,3.9,,,,,459.16,0,6,4,128.435,45.25,4.3624
C1CN(CCN1CCC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO,3.23,,,,,451.15,1,5,5,113.7378,47.02,3.8347
C1CN(CCN1CCC2=C(C=C3C(=C2)CC(=O)N3)Cl)C4=NSC5=CC=CC=C54,3.76,0.0012,,,408.3806818,412.11,1,5,4,115.7627,48.47,3.809
C1CN(CCN1CCC2=CC(=O)N(C3=C2C=CC(=C3)F)CC(=O)N)C4=NC=CC5=C4C=CS5,2.73,0.0607,7.06,17.962758,,465.16,1,7,6,129.3374,84.46,2.6003
C1CN(CCN1CCCC(=O)C2=CC=C(C=C2)F)C3=CC=CC=N3,3.3,,,,,327.17,0,4,6,92.8545,36.44,3.0058
C1CN(CCN1CCCC(=O)NC2C3=CC=CC=C3CSC4=CC=CC=C24)C5=CC=C(C=C5)F,5.14,,,,,475.21,1,4,6,136.7177,35.58,5.2394
C1CN(CCN1CCCCC2=CNC3=C2C=C(C=C3)C#N)C4=CC5=C(C=C4)OC(=C5)C(=O)N,3.5,0.03,,,127.0836789,441.22,2,5,7,129.3366,102.29,4.02958
C1CN(CCN1CCCCl)C2=CC(=CC=C2)Cl.Cl,0.14,,,,,308.06,0,2,4,82.69,6.48,3.5127
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4,2.03,,,,,401.15,0,7,6,104.5833,86.71,1.2235
C1CN(CCN1CCCCOC2=CC3=C(C=C2)C=CC(=O)N3)C4=C5C=CSC5=CC=C4,5.36,0.002,,,15812.5,433.18,1,5,7,129.7757,48.57,4.724
C1CN(CCN1CCCN)CCCN,-1.43,,,,,200.2,2,4,6,60.2228,58.52,-0.6984
C1CN(CCN1CCCN2C3=CC=CC=C3C=CC4=CC=CC=C42)CCO.Cl.Cl,3.33,,,,,435.18,1,4,6,127.8968,29.95,4.1521
C1CN(CCN1CCCN2C3=CC=CC=C3NC2=O)C(C4=CC=CC=C4)C5=CC=CC=C5,4.4,,,,,426.24,1,4,7,129.9157,44.27,4.1269
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO,4.36,0.04,7.399,18.8252757,158.4517045,437.17,1,5,6,113.5978,29.95,4.3081
C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)CCO,4.2,0.07,,,,403.15,1,5,6,113.6058,29.95,3.9427
C1CN(CCN1CCCN2C3=CC=CC4=C3C(=CC=C4)S2(=O)=O)C5=CC=C(C=C5)F,4.17,,,,,425.16,0,4,5,118.1498,43.86,3.6999
C1CN(CCN1CCCN2CCN(CC2)C3=C4C=CC(=CC4=NC=C3)Cl)C5=C6C=CC(=CC6=NC=C5)Cl,5.27,0.01,,,6598.360656,534.21,0,6,6,155.429,38.74,5.4241
C1CN(CCN1CCO)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O.Cl,1.04,,,,,391.05,1,6,4,98.4488,65.78,1.2747
C1CN(CCN1CCO)CCO,-0.64,,,,,174.14,2,4,4,47.0516,46.94,-1.4114
C1CN(CCN1CCO)CCS(=O)(=O)[O-].[Na+],-0.83,,,,,260.08,1,6,5,54.53,83.91,-4.8545
C1CN(CCN1CCOCC(=O)N)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl.Cl,2.45,,,,,459.12,1,4,8,122.2594,58.8,3.3925
C1CN(CCN1N=O)N=O,-0.85,,,,,144.06,0,4,2,34.736,65.34,-0.0332
C1CN(NC1=O)C2=CC=CC=C2,0.89,,,,,162.08,1,2,1,46.5477,32.34,0.9279
C1CN(P(=O)(OC1)NCCCl)CCCl,0.86,1,,,,260.02,1,2,5,59.1912,41.57,1.884
C1CN[C@@H](C[C@@H]1CP(=O)(O)O)C(=O)O,0.29,,,,,223.06,4,3,3,49.0616,106.86,-0.3831
C1CN=C(N1)C2=CC3=CC=CC=C3C=C2.C(=O)(C(=O)O)O,2.64,,,,,286.1,3,4,1,78.6263,98.99,1.3452
C1CN=C(N1)C2COC3=CC=CC=C3O2,1.63,,,,,204.09,1,4,1,56.6577,42.85,0.8281
C1CN=C(N1)CC2=CC=CC=C2.Cl,2.65,,,,,196.08,1,2,2,57.6987,24.39,1.6526
C1CN=C(N1)CN(CC2=CC=CC=C2)C3=CC=CC=C3.Cl,2.88,,,,,301.13,1,3,5,91.4867,27.63,3.1167
C1CN=C(N1)NC2=C(C=C(C=C2Cl)N)Cl.Cl,1.96,,,,,280,3,4,1,72.0498,62.44,2.3685
C1CN=C(N1)NC2=C(C=CC3=NSN=C32)Cl,2.13,0.7,,,,253.02,2,6,1,66.3524,62.2,1.7158
C1CN=C(N1)NC2=C(C3=NC=CN=C3C=C2)Br,2.22,,,,,291.01,2,5,1,71.1654,62.2,1.7634
C1CN1CCC(=O)OCC(CO)(COC(=O)CCN2CC2)COC(=O)CCN3CC3,-0.7,,,,,427.23,1,10,16,105.5668,108.16,-1.2882
C1CN1P(=S)(N2CC2)N3CC3,0.53,0.9,,,,189.05,0,1,3,49.004,9.03,0.1577
C1CN1P2(=NP(=NP(=N2)(N3CC3)N4CCOCC4)(N5CC5)N6CC6)N7CC7,1.54,,,,,431.16,0,10,6,108.301,64.6,1.7488
C1CN2C(=O)[C@@H](N=C(C3=CC(=CC1=C32)N)C4=CC=CC=C4)NC(=O)C5=CN=CC=C5,2.3,0.198,,,,397.15,2,5,3,114.4836,100.68,2.16
C1CN2CC3=CCO[C@H]4CC(=O)N5[C@H]6[C@H]4[C@H]3C[C@H]2[C@@]61C7=CC=CC=C75.C1=CC=C(C=C1)CCl,1.43,,,,,460.19,0,3,1,129.408,32.78,4.5179
C1CN2CCC1/C(=C(/COC3=CC4=C(C=C3)C5=CC=CC=C5N4)\F)/C2.Cl,4.33,,,,,372.14,1,2,3,105.8457,28.26,5.0709
C1CN2CCC1[C@H](C2)NC(=O)C3=CC4=C(C=C3)OCCO4,1.84,1,3.688,9.3833784,,288.15,1,4,2,77.8502,50.8,1.2818
C1CN2CCC1[C@H](C2)NC(=O)C3=NC=C4C(=C3)C=CO4,0.93,0.9917,,,,271.13,1,4,2,74.4272,58.37,1.6518
C1CN2CCC1C(C2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O,3.4,,,,,293.18,1,2,3,88.5368,23.47,3.2643
C1CN2CCC1C(C2)OC(=O)C3=CC=CC=C3,2.36,,,,,231.13,0,3,2,64.8095,29.54,1.9376
C1CN2CCC1N(CC2)C(=O)OC3=CC=C(C=C3)Br,3.28,,,,,324.05,0,3,1,76.334,32.78,2.7279
C1CNC(=O)N1,-1.1,,,,,86.05,2,1,0,21.4014,41.13,-0.7008
C1CNC(=S)N1,-0.66,,,,,102.03,2,1,0,28.6034,24.06,-0.5359
C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4,3.37,0.06,,,,329.14,1,4,4,88.1777,39.72,3.3265
C1CNC2=CC=CC=C21,2.05657,,,,,119.07,1,1,0,38.6357,12.03,1.6546
c1cnc2c(=Nc3ccc4c(C5CC5)n[nH]c4c3)[nH][nH]c2c1,3.46,0.031,,,,290.13,3,3,2,83.7361,85.51,2.8771
c1cnc2c(=Nc3ccc4c(C5CC5)nsc4c3)[nH][nH]c2c1,4.19,0.009,,,,307.09,2,4,2,87.2624,69.72,3.6105
c1cnc2c(=Nc3ccc4c(C5CCC5)noc4c3)[nH][nH]c2c1,4.11,0.026,,,,305.13,2,4,2,86.2684,82.86,3.5321
c1cnc2c(=Nc3ccc4c(C5CCCC5)noc4c3)[nH][nH]c2c1,4.5,0.01,,,,319.14,2,4,2,90.8854,82.86,3.9222
C1CNCC(C2=CC(=C(C(=C21)Cl)O)O)C3=CC=C(C=C3)O,2.39,0.12,,,,305.08,4,4,1,81.3051,72.72,2.7344
C1CNCC2=C1C(=O)NO2,-0.36,,,,,140.06,2,3,0,34.7394,58.03,-0.3864
C1CNCC2=CC=CC=C21,1.93,,,,,133.09,1,1,0,41.8527,12.03,1.3323
C1CNCCC1(C2=CC=C(C=C2)Cl)O,2.23,,,,,211.08,2,2,1,57.4525,32.26,1.911
C1CNCCC1(C2=CC=CC=C2)O,0.84,,,,,177.12,2,2,1,52.4425,32.26,1.2576
C1CNCCC1C(C2=CC=CC=C2)(C3=CC=CC=C3)O,2.86,,,,,267.16,2,2,3,81.4765,32.26,2.9221
C1CNCCC1CCC2=CNC3=CC=CC=C32.Cl,2.47,,,,,264.14,2,1,3,79.4614,27.82,3.5219
C1CNCCC1N2C3=C(C=C(C=C3)Cl)NC2=O,2.09,,,,,251.08,2,3,1,68.7094,49.82,1.9075
C1CNCCC1N2C3=CC=CC=C3NC2=O,1.14,,,,,217.12,2,3,1,63.6994,49.82,1.2541
C1CNCCC1SC2=NC(=CC=C2)Cl,3.18,,,,,228.05,1,3,2,60.9957,24.92,2.5791
C1CNCCNCCCN(CCNC1)CC2=CC=C(C=C2)CN3CCCNCCNCCCNCC3,-0.43,0.42,,,0.245585196,502.45,6,8,4,152.6822,78.66,0.4158
c1cnn2ncc(-c3cc[nH]c(=NCCCN4CCOCC4)n3)c2c1,1.32,0.6,,,,339.18,1,7,5,92.8747,83.7,0.7424
c1cnn2ncc(-c3ccnc(N=c4cc[nH]cc4)n3)c2c1,2.32,0.59,,,,289.11,1,6,2,80.0287,84.12,1.7468
C1CO[C@@H]([C@H](O1)Cl)Cl,1.26,,,,,155.97,0,2,0,31.186,18.46,1.163
C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-],-0.04,,,,,225.04,0,6,3,51.0104,98.18,0.9739
C1COC(=O)O1,-0.75,,,,,88.02,0,3,0,17.3,35.53,0.1532
C1COC(C(O1)O)O,-1.47,,,,,120.04,2,4,0,23.9176,58.92,-1.33
c1coc(CN=c2[nH]cnc3[nH]ccc23)c1,2.16,0.871,,,,214.09,2,3,2,58.4194,69.97,1.5849
c1coc(CN=c2[nH]cnc3cc[nH]c23)c1,2.16,0.871,,,,214.09,2,3,2,58.4194,69.97,1.5849
c1coc(CN=c2[nH]cnc3ccsc23)c1,2.9,0.871,,,,231.05,1,4,2,61.9457,54.18,2.3183
c1coc(CNc2nccc3nc[nH]c23)c1,2.16,0.871,,,,214.09,2,4,3,59.9234,66.74,2.163
c1coc(CNc2ncnc3c[nH]nc23)c1,1.56,0.871,,,,215.08,2,5,3,57.7184,79.63,1.558
C1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,2.32,,,,,299.02,0,5,3,70.066,49.17,2.4847
C1COC(O1)CON=C(C2=CC=C(C=C2)Cl)C(F)(F)F,2.9,,,,,309.04,0,4,4,65.688,40.05,2.9959
C1COC[C@H]1OC2=CC=C(C=C2)CC3=C(C=CC(=C3)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)Cl,1.66,0.138,,,7.231901144,450.14,4,7,6,113.2722,108.61,1.6134
C1COC1=O,-0.72,,,,,72.02,0,2,0,15.576,26.3,-0.0667
C1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl,3.2,,,,,348.04,1,3,1,89.8387,41.57,3.4788
C1COC2=C([C@]13C(=O)NC(=O)N3)C=C(C=C2)F,0.78,,,,,236.06,2,3,0,54.8644,67.43,0.6429
C1COCC(=O)N1C2=CC=C(C=C2)N3C[C@@H](OC3=O)CNC(=O)C4=CC=C(S4)Cl,1.97,0.06,,,8.935231228,435.07,1,6,5,108.8912,88.18,2.5199
C1COCCC1(C(=O)NO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)F,2.38,0.145,2.27,5.775561,,410.09,3,6,6,95.9507,113.96,1.9509
C1COCCC1C(=O)NC2=NC=CC(=C2)C3=CC(=NC=C3)NC4=CC=C(C=C4)F,,,14.79,37.630197,,392.16,2,5,5,109.3234,76.14,4.3914
C1COCCC1C(=O)NC2=NC=CC(=C2)C3=CC(=NC=C3)NC4=CC=CC=C4,,,16.22,41.268546,,374.17,2,5,5,109.3654,76.14,4.2523
C1COCCN1[N+]2=NOC(=C2)N.[Cl-],-0.52,,,,,206.06,1,5,1,39.8804,68.4,-4.4835
C1COCCN1C(=N)N=C(N)N.Cl,-0.37,,,,,207.09,3,2,0,53.1765,100.72,-1.05143
C1COCCN1C(=O)NCCNCC(COC2=CC=C(C=C2)O)O,-0.1,0.97,,,,339.18,4,6,8,88.269,103.29,-0.2367
C1COCCN1C=O,-1.06,0.9528,0.4016,1.02179088,,115.06,0,2,1,28.456,29.54,-0.525
C1COCCN1C2=CC(=O)N3C=CN(C3=N2)CC4=C(C(=CC=C4)Cl)Cl,,,24.55,62.462565,,378.07,0,6,3,98.048,51.77,2.6877
C1COCCN1C2=CC3=C(C=C2C(F)(F)F)NC(=O)C(=O)N3CP(=O)(O)O,1.31,,,,,409.07,3,6,3,88.9068,124.86,0.6804
C1COCCN1C2=NC(=NC(=C2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4,2.42,,3,7.6329,,410.17,1,8,3,100.7414,89.63,1.8128
C1COCCN1CC(=O)NC2=C(C=C(C=C2)C3=CC=CC4=C3OC(=CC4=O)N5CCOCC5)O,,,18.62,47.374866,,465.19,2,8,5,128.5055,104.48,2.2729
C1COCCN1CC2=C(C=CC(=C2)Br)OCC3=CC=C(C=C3)Cl,3.35,,54.95,139.809285,,395.03,0,3,5,96.022,21.7,4.5137
C1COCCN1CC2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-].Cl,0.03,,,,,360.08,0,8,5,84.4384,110.65,1.0965
C1COCCN1CCCC2=CC=C(C=C2)COC3=CC=CC=C3,3.68,,,,,311.19,0,3,7,92.796,21.7,3.5304
C1COCCN1CCCl.Cl,0.55,,,,,185.04,0,2,2,45.227,12.47,0.9792
C1COCCN1CCCN,0.37,,,,,144.13,1,3,3,40.9304,38.49,-0.3326
C1COCCN1CCCNC(=O)C2=CC=C(C=C2)Cl,1.8,,,,,282.11,1,3,5,75.6612,41.57,1.7921
C1COCCN1CCCS(=O)(=O)O,-0.68,,,,,209.07,1,4,4,48.2916,66.84,-0.4035
C1COCCN1CCN,-0.35,,,,,130.11,1,3,2,36.3134,38.49,-0.7227
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CC(=CCOC(=O)C1=CC=CC=C1)C,3.24,,,,,190.1,0,2,3,56.1555,26.3,2.8096
CC(=CCOC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)C,2.3,,,,,270.09,0,4,3,77.182,52.58,3.8842
CC(=CCOC1=CC=C(C=C1)/C=C/C(=O)C2=C(C=C(C=C2)OCC=C(C)C)OCC(=O)O)C,6.31,,,,,450.2,1,5,12,129.2313,82.06,5.7361
CC(=NC#N)N(C)CC1=CN=C(C=C1)Cl,1.83,0.5732,0,,,222.07,0,3,2,59.436,52.28,2.06628
CC(=NNC(=S)N)C,-0.3,,,,,131.05,2,2,1,38.7041,50.41,0.2154
CC(=NOC(=O)NC)SC,0.6,0.716,2.05,5.215815,,162.05,1,4,1,42.1647,50.69,1.0388
CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,3.474,0.0072,466,1185.6438,,408.13,0,6,7,100.448,69.48,4.1697
CC(=O)/C=C/C=C\1/C2CCC(C2)C1(C)C,3.94,,,,,204.15,0,1,2,62.516,17.07,3.5141
CC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@H]34)C)OC(=O)C,3.64,0.05,,,,370.21,0,4,2,101.794,60.44,4.1852
CC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=CC=CC=C4C3=O)O)O[C@H]5C[C@@H]([C@@H](CO5)O)O)N,2.64,0.1635,,,,483.15,5,10,3,119.1956,176.61,0.6318
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)OC(=O)C,2.97,,,,,406.22,1,5,2,103.6268,80.67,3.4721
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3([C@H]2CCC4=CC(=O)CC[C@@]43C)F)O)C)O,2.33,,,,,364.2,2,4,1,94.0796,74.6,2.9013
CC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H](C3=C4CCC(=O)C=C4CC[C@@H]23)C5=CC=C(C=C5)N(C)C)C)O,4.18,0.06,,,907.2978304,433.26,1,4,3,126.6628,57.61,4.9722
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)O,3.01,,,,,374.16,1,3,1,99.4058,54.37,4.0368
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)[C@@H]5C[C@@H]5[C@]34C)Cl)C)OC(=O)C,3.41,0.0584,4.46,11.347578,,416.18,0,4,2,108.953,60.44,4.6076
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)O,2.99,,,,,362.16,1,3,1,97.0428,54.37,4.1809
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)CC[C@]34C)Cl)C)OC(=O)C,3.14,,,,,404.18,0,4,2,106.59,60.44,4.7517
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O,3.17,0.0828,,,,330.22,1,3,1,92.3408,54.37,3.8384
CC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)C#N,2.58,,,,,341.24,1,3,1,96.3668,61.09,4.26498
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C,3.07,,,,,332.24,1,3,1,92.2948,54.37,3.7742
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C=CC4=CC(=O)CC[C@@]34C)C,3.66,,,,,312.21,0,2,1,90.787,34.14,4.4995
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@](C4)(C)O)C)C,4.28,,,,,332.27,1,2,1,96.5218,37.3,4.9853
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C,4.22,,,,,316.24,1,2,1,91.8808,37.3,4.5153
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C,4.4,,,,,358.25,0,3,2,101.428,43.37,5.0861
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,3.87,0.02311,33.7,85.74291,,314.22,0,2,1,90.881,34.14,4.7235
CC(=O)C,-0.24,,,,,58.04,0,1,0,16.355,17.07,0.5953
CC(=O)C(=O)C,-1.34,,,,,86.04,0,2,1,21.362,34.14,0.1644
CC(=O)C(=O)OC,-0.13,,,,,102.03,0,3,1,22.697,43.37,-0.2516
CC(=O)C(CC(=O)OC)C(=O)OC,0.33,,,,,188.07,0,5,4,42.82,69.67,-0.0723
CC(=O)C=C,0.9,,,,,70.04,0,1,1,20.878,17.07,0.7614
CC(=O)C=CC1=CC=CO1,1.35,,,,,136.05,0,2,2,38.423,30.21,1.8818
CC(=O)C=CC1=CC2=C(C=C1)OCO2,1.82,,,,,190.06,0,3,2,52.28,35.53,2.0175
CC(=O)C1=C(C(=C(C=C1)Cl)Cl)Cl,3.7,,,,,221.94,0,1,1,51.4765,17.07,3.8494
CC(=O)C1=C(C=C(C=C1)O)Br,2.58875,,,,,213.96,1,2,1,45.8113,37.3,2.3573
CC(=O)C1=C2CCC(C2=CC(=C1)C(C)(C)C)(C)C,5.37,,,,,244.18,0,1,1,76.4935,17.07,4.4105
CC(=O)C1=CC(=C(C=C1)O)C(=O)N,0.57,,,,,179.06,2,3,2,46.6292,80.39,0.6937
CC(=O)C1=CC(=C(C=C1)OCCCN2CCC(CC2)C3=NOC4=C3C=CC(=C4)F)OC,4.38,0.05,,,860.8822347,426.2,0,6,8,115.4925,64.8,4.8266
CC(=O)C1=CC(=CC=C1)[N+](=O)[O-],1.42,,,,,165.04,0,3,2,43.1009,60.21,1.7974
CC(=O)C1=CC(=CC=C1)N,0.832615,,,,,135.07,1,2,1,40.8589,43.09,1.4714
CC(=O)C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C,4.02,,,,,356.24,0,3,2,101.404,43.37,5.0062
CC(=O)C1=CC=C(C=C1)[N+](=O)[O-],1.53,,,,,165.04,0,3,2,43.1009,60.21,1.7974
CC(=O)C1=CC=C(C=C1)C(=O)C,1.34,,,,,162.07,0,2,2,46.451,34.14,2.0918
CC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)NCCCCN3CCN(CC3)C4=CC=CC=C4OC,5.1,,,,,485.27,1,5,10,145.0967,61.88,4.897
CC(=O)C1=CC=C(C=C1)C2=CC=CC=C2,3.38,,,,,196.09,0,1,2,61.8825,17.07,3.5562
CC(=O)C1=CC=C(C=C1)Cl,2.3218,,,,,154.02,0,1,1,41.4565,17.07,2.5426
CC(=O)C1=CC=C(C=C1)N,0.832603,,,,,135.07,1,2,1,40.8589,43.09,1.4714
CC(=O)C1=CC=C(C=C1)O,1.35,,,,,136.05,1,2,1,38.1113,37.3,1.5948
CC(=O)C1=CC=C(C=C1)OC,1.74,,,,,150.07,0,2,2,42.9985,26.3,1.8978
CC(=O)C1=CC=C(C=C1)OC(=O)C,1.29,,,,,178.06,0,3,2,47.7555,43.37,1.8145
CC(=O)C1=CC=C(C=C1)OCC(=O)N2CCCCC2,2.32,,,,,261.14,0,3,4,72.3725,46.61,2.2805
CC(=O)C1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2CCCCC2,2.44,0.25,,,,324.11,2,4,4,82.1727,92.34,2.2098
CC(=O)C1=CC=CC=C1,1.58,0.326,0,,,120.06,0,1,1,36.4465,17.07,1.8892
CC(=O)C1=CC=CC=C1[N+](=O)[O-],1.28,,,,,165.04,0,3,2,43.1009,60.21,1.7974
CC(=O)C1=CC=CC=C1N,1.63,,,,,135.07,1,2,1,40.8589,43.09,1.4714
CC(=O)C1=CC=CC=C1O,1.92,,,,,136.05,1,2,1,38.1113,37.3,1.5948
CC(=O)C1=CC=CC=N1,0.85,,,,,121.05,0,2,1,34.2415,29.96,1.2842
CC(=O)C1=CC=CC2=CC=CC=C21,3.05533,,,,,170.07,0,1,1,53.9525,17.07,3.0424
CC(=O)C1=CC=CN1,0.92,,,,,109.05,1,1,1,30.7972,32.86,1.2173
CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3C2,3.47,,,,,208.09,0,1,1,64.6885,17.07,3.4604
CC(=O)C1=CC2=C(C=C1)OC([C@@H]([C@H]2NC(=O)C3=CC=C(C=C3)F)O)(C)C,3.2,0.187,0,,,357.14,2,4,3,93.7675,75.63,3.0313
CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C.C(=C\C(=O)O)\C(=O)O,4.7,,,,,442.16,2,6,7,121.6001,98.15,4.1554
CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCC(CC4)CCO,4.54,,,,,410.2,1,5,7,119.5013,43.78,4.9764
CC(=O)C1=CC2=C(C=CC3=CC=CC=C32)C=C1,4.98,,,,,220.09,0,1,1,71.4585,17.07,4.1956
CC(=O)C1=CC2=C(CCCC2)C=C1,2.73,,,,,174.1,0,1,1,53.0885,17.07,2.768
CC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO)C=C1.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O,2.62,,,,,643.22,5,10,11,167.4235,196.22,2.9155
CC(=O)C1=CC2=CC=CC=C2C=C1,3.05,,,,,170.07,0,1,1,53.9525,17.07,3.0424
CC(=O)C1=CC2=CC=CC=C2S1,2.91,,,,,176.03,0,2,1,51.8295,17.07,3.1039
CC(=O)C1=CN=CC=C1,0.43,,,,,121.05,0,2,1,34.2415,29.96,1.2842
CC(=O)C1=NC=CN=C1,0.2,,,,,122.05,0,3,1,32.0365,42.85,0.6792
CC(=O)C1=NC=CS1,1.21,,,,,127.01,0,3,1,32.1185,29.96,1.3457
CC(=O)C1=NN(c2cc(C)ccc2F)C[C@@]1(CCCN(C)C)c1ccccc1,4.18,0.04,,,,381.22,0,4,7,112.507,35.91,4.17892
CC(=O)c1sc(NC(O)=N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C,,0.031,,,,486.25,2,5,7,135.556,77.82,5.63262
CC(=O)CC(=O)C1=CC=CC=C1,1.57,,,,,162.07,0,2,3,46.0705,34.14,1.8484
CC(=O)CC(=O)N,-0.67,,,,,101.05,1,2,2,24.4924,60.16,-0.5492
CC(=O)CC(=O)NC,-0.947661,,,,,115.06,1,2,2,29.3647,46.17,-0.2885
CC(=O)CC(=O)NC1=C(C=CC(=C1)OC)OC,1.76,,,,,237.1,1,4,5,63.4737,64.63,1.6214
CC(=O)CC(=O)NC1=CC(=C(C=C1OC)Cl)OC,1.87,,,,,271.06,1,4,5,68.4837,64.63,2.2748
CC(=O)CC(=O)NC1=CC=C(C=C1)Cl,1.40847,,,,,211.04,1,2,3,55.3797,46.17,2.2576
CC(=O)CC(=O)NC1=CC=C(C=C1)OC,1.23,,,,,207.09,1,3,4,56.9217,55.4,1.6128
CC(=O)CC(=O)NC1=CC=C(C=C1)S(=O)(=O)[O-].[K+],0.81,,,,,294.99,1,5,4,58.3329,103.37,-2.4877
CC(=O)CC(=O)NC1=CC=CC=C1,1.18,,,,,177.08,1,2,3,50.3697,46.17,1.6042
CC(=O)CC(=O)NC1=CC=CC=C1OC,1.29,,,,,207.09,1,3,4,56.9217,55.4,1.6128
CC(=O)CC(=O)NC1=CC2=C(C=C1)NC(=O)N2,0.67,,,,,233.08,3,3,3,62.8471,94.82,0.7738
CC(=O)CC(=O)OC,0.19,,,,,116.05,0,3,2,27.314,43.37,0.1385
CC(=O)CC(C)(C)NC(=O)C=C,0.8,,,,,169.11,1,2,4,47.7167,46.17,1.0463
CC(=O)CC(C)(C)OC,1.5,,,,,130.1,0,2,3,36.386,26.3,1.3905
CC(=O)CC(C1=CC=C(C=C1)Cl)C2=C(C3=CC=CC=C3OC2=O)O,2.64,,,,,342.07,1,4,4,92.7418,67.51,4.263
CC(=O)CC[C@H]1C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O[C@H](/C(C)=C/C=C/C(=O)N2CCCCO2)C/C=C/C=C/[C@H](O)[C@H](C)[C@H]1O,2.88,0.28,,,,849.45,6,12,9,229.3787,231.12,4.5642
CC(=O)CCC(=O)C,-0.27,0.93,,,,114.07,0,2,3,30.596,34.14,0.9446
CC(=O)CCC1=CC(=C(C=C1)O)OC,1.85,,,,,194.09,1,3,4,53.6608,46.53,1.9224
CC(=O)CCC1=CC=C(C=C1)O,1.65,,29.1,74.03913,,164.08,1,2,3,47.1088,37.3,1.9138
CC(=O)CCC1=CC=C(C=C1)OC,2.77,,,,,178.1,0,2,4,51.996,26.3,2.2168
CC(=O)CCC1=CC=C(C=C1)OC(=O)C,2.48,,,,,206.09,0,3,4,56.753,43.37,2.1335
CC(=O)CCC1=CC=CC=C1,2.38,,,,,148.09,0,1,3,45.444,17.07,2.2082
CC(=O)CCC1=CC=CO1,1.88256,,,,,138.07,0,2,3,37.71,30.21,1.8012
CC(=O)CCC1=CC2=C(C=C1)C=C(C=C2)OC,3.08,0.01,,,12.61850421,228.12,0,2,4,69.502,26.3,3.37
CC(=O)CCC1=CC2=C(C=C1)OCO2,2.09,,,,,192.08,0,3,3,51.567,35.53,1.9369
CC(=O)CCCCC[C@H](N=C(O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1,5.27,0.04,,,,460.28,2,4,10,138.3215,81.58,6.1088
CC(=O)CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C,0.29,0.51,,,,278.14,0,7,5,74.747,78.89,0.193
CC(=O)CN(CC(=O)C)N=O,-1.1,,,,,158.07,0,4,5,38.73,66.81,0.1478
CC(=O)N,-1.17,,,,,59.04,1,1,0,14.8684,43.09,-0.5084
CC(=O)N(C)C=C,-0.269991,,,,,99.07,0,1,1,28.641,20.31,0.6082
CC(=O)N(C)C1=C(C(=C(C(=C1I)C(=O)NCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NCCO)I)I)C(=O)NC)I,1.12,,,,,1268.57,6,7,10,209.0014,194.24,3.4453
CC(=O)N(C)c1nc(C(O)=NCc2ccc(F)cc2)c(O)c2ncccc12,2.39,0.044,,,,368.13,2,5,4,99.5566,98.91,2.962
CC(=O)N(C)CCc1cc(Br)c(OCCCN=c2ncn(C)c3[nH]cnc23)c(Br)c1,3.74,0.0735,,,,538.03,1,6,8,122.2587,88.4,3.212
CC(=O)N(C)CCN(C)c1nc(C(O)=NCc2ccc(F)cc2)c(O)c2ncccc12,2.32,0.017,,,,425.19,2,6,7,117.0536,102.15,2.8938
CC(=O)N(CC(=O)N(C)C)C1=CC=CC=C1,1.01,,,,,220.12,0,2,3,63.163,40.62,1.1277
CC(=O)N(CC(CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)C)O)C2=C(C(=C(C(=C2I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I,-1.83,1,,,,1549.71,13,15,22,272.95,339.09,-1.5869
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CC(=O)N(CC(CO)O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCCO)I,-2.52,1,,,0.029885655,790.87,7,8,11,140.5574,179.66,-0.9884
CC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCN=C(O)c2c(C)cc(Cl)nc2C)CC1,4.43,0.55,,,,476.2,1,5,8,131.9708,69.03,5.00964
CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O.CS(=O)(=O)O,-0.03,,,,,656.34,7,11,23,158.7399,260.21,0.4261
CC(=O)N/N=C/C1=CC=C(O1)[N+](=O)[O-],0.63,,,,,197.04,1,5,3,46.7731,97.74,0.6578
CC(=O)N[C@@H](CC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O,-1.77,,,,,304.09,5,5,9,66.2938,170.1,-1.6
CC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O,1.32,,,,,223.08,3,3,4,57.0513,86.63,0.524
CC(=O)N[C@@H](CCC(=O)O)C(=O)O,-1.55,,,,,189.06,3,3,5,42.1103,103.7,-0.5595
CC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O,-1.11,,,,,487.23,7,8,14,116.0809,228.46,-2.8677
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CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N4CCCCC4)C)CC[C@]5([C@H]3C[C@@H]([C@@H]5OC(=O)C)[N+]6(CCCCC6)C)C.[Br-],6.23,0.25,,,,636.35,0,5,4,156.3704,55.84,2.9699
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC=C4C5=CN=CC=C5)C)C,5.94,,,,,391.25,0,3,2,114.854,39.19,5.9694
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CCC4=O)C)C,4.08,,,,,330.22,0,3,1,92.264,43.37,4.45
CC(=O)O[C@H]1CC[C@@H]2[C@@]1(C=CC3=C4CCC(=O)C=C4CC[C@@H]23)C,3.74,,,,,312.17,0,3,1,87.599,43.37,3.9001
CC(=O)O[C@H]1CC[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=C1)CC[C@]4(C#C)OC(=O)C)C,4.04,,,,,384.23,0,4,2,105.97,52.6,4.4259
CC(=O)O[C@H]1CC2=CC=CC=C2N(C3=CC=CC=C13)C(=O)N,8.8,0.6,,,,296.12,1,3,1,82.8174,72.63,3.0637
CC(=O)O[Hg]C1=CC=CC=C1,3.07,,,,,338.02,0,2,2,37.842,26.3,0.8725
CC(=O)O[Pb](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,6.24,,,,,498.11,0,2,4,95.748,26.3,2.2166
CC(=O)O[Si](C)(OC(=O)C)OC(=O)C,1.09,,,,,220.04,0,6,3,46.916,78.9,0.2444
CC(=O)O[Si](C=C)(OC(=O)C)OC(=O)C,1.3,1,,,,232.04,0,6,4,51.249,78.9,0.3398
CC(=O)O[Sn](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3,5.59,,,,,410.03,0,2,4,95.748,26.3,2.2166
CC(=O)OC,0.18,,,,,74.04,0,2,0,17.69,26.3,0.1793
CC(=O)OC(=O)C,0.23,,,,,102.03,0,3,0,22.447,43.37,0.096
CC(=O)OC(C)(C)CC1=CC=CC=C1,3.47,,,,,192.12,0,2,3,55.991,26.3,2.5708
CC(=O)OC(C)(C)CCCC(=C)C=C,4.06,,,,,196.15,0,2,6,59.033,26.3,3.2406
CC(=O)OC(C1=CC=C(O1)[N+](=O)[O-])OC(=O)C,1.06,,,,,243.04,0,7,4,51.6354,108.88,1.3126
CC(=O)OC(C1=CC=CC=C1)C(=O)C2=CC=CC=C2,3.04,,,,,254.09,0,3,4,71.7215,43.37,3.1737
CC(=O)OC(C1=CC=CC=C1)C(Cl)(Cl)Cl,3.85,,,,,265.97,0,2,2,61.239,26.3,3.661
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)OC(=O)C3=CC=CC=C3C(=O)O)O)COC(=O)C)O)OC(=O)C4=CC=CC=C4C(=O)O)O,0.9,,,,,722.17,6,17,12,160.9098,288.41,-1.1298
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@]2([C@H]([C@@H]([C@H](O2)COC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C,0.99,,194,493.5942,,678.2,0,19,13,145.019,238.09,-0.8292
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C(=O)NC(=O)C=N2)OC(=O)C)OC(=O)C,-0.2,,,,,371.1,1,11,5,80.7687,155.88,-1.7445
CC(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)OC(=O)C)OC(=O)C)OC(=O)C,0.86,,,,,318.1,0,9,5,68.168,114.43,-0.2991
CC(=O)OC=C,0.73,,,,,86.04,0,2,1,21.963,26.3,0.693
CC(=O)OC1(CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3,3.29,,,,,323.19,0,3,5,95.706,29.54,3.7835
CC(=O)OC1=C(C=C(C=C1)[N+](=O)[O-])CCl,1.6,,,,,229.01,0,4,3,53.9624,69.44,2.2589
CC(=O)OC1=C(C=C(C=C1)CC=C)OC,2.98091,,,,,206.09,0,3,4,58.204,35.53,2.349
CC(=O)OC1=C(C=CC(=C1)C(F)(F)F)C(=O)O,2.41,0.01,,,,248.03,1,3,2,49.7123,63.6,2.3289
CC(=O)OC1=CC=C(C=C1)C(=C2CCCCC2)C3=CC=C(C=C3)OC(=O)C,5.63,,,,,364.17,0,4,4,104.609,52.6,5.3032
CC(=O)OC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC(=O)C)C3=CC=CC=N3,3.93,,,,,361.13,0,5,5,100.684,65.49,4.1124
CC(=O)OC1=CC=C(C=C1)C=C,2.13,,,,,162.07,0,2,2,47.842,26.3,2.2549
CC(=O)OC1=CC=C(C=C1)C2(C(=O)NC3=CC=CC=C3O2)C4=CC=C(C=C4)OC(=O)C,4.49,,,,,417.12,1,6,4,111.9817,90.93,3.8119
CC(=O)OC1=CC=C(C=C1)C2(C3=CC=CC=C3NC2=O)C4=CC=C(C=C4)OC(=O)C,4.95,,,,,401.13,1,5,4,110.4557,81.7,3.8237
CC(=O)OC1=CC=CC(=C1)O,1.23,,,,,152.05,1,3,1,39.4158,46.53,1.3175
CC(=O)OC1=CC=CC(=C1OC(=O)C)C(=O)O,1.18,,,,,238.05,1,5,3,56.0193,89.9,1.2354
CC(=O)OC1=CC=CC=C1C(=O)NC2=NC=C(S2)[N+](=O)[O-],1.57,0.01,,,,307.03,1,7,4,74.4726,111.43,2.2289
CC(=O)OC1=CC=CC=C1C(=O)O,1.19,0.532,8.57,21.804651,14.57910751,180.04,1,3,2,44.7103,63.6,1.3101
CC(=O)OC1=CC=CC2=C1C(=O)C3=C(C2=O)C=C(C=C3OC(=O)C)C(=O)O,3.52,0.01,,,11.76350245,368.05,1,7,3,89.3263,124.04,2.0108
CC(=O)OC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4O)C,4.48,,,,,314.19,1,3,1,88.3748,46.53,3.8289
CC(=O)OC1C(C2CCC1(C2)C)(C)C,4.18,,,,,196.15,0,2,1,54.783,26.3,2.7643
CC(=O)OC1CCC(CC1)C(C)(C)C,4.8,,,,,198.16,0,2,1,56.967,26.3,3.1544
CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)C=C[C@@]54C)F)F)O)C)OC(O2)(C)C,3.19,,,,,494.21,1,7,3,118.4248,99.13,2.9376
CC(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@]4([C@H]3CCC5=CC(=O)C=C[C@@]54C)F)O)C)OC6(O2)CCCC6,3.74,,,,,502.24,1,7,3,125.2658,99.13,3.5238
CC(=O)OCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)OC(=O)C)O,1.92,,,,,478.2,2,8,4,115.8816,127.2,1.7621
CC(=O)OCC(=O)[C@]1(C(=C)CC2[C@@]1(C[C@@H]([C@]3(C2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O,2.51,,,,,432.19,2,6,3,109.4676,100.9,2.3866
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)O,2.2,,,,,420.19,2,6,3,104.9446,100.9,2.2205
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)O,2.4,,,,,402.2,2,6,3,104.5956,100.9,2.1284
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O,2.1,,,,,402.2,1,6,3,103.6898,97.74,2.5606
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC=C3[C@H]2CCC4=CC(=O)CC[C@@]43C)C)O,2.58,,,,,386.21,1,5,3,103.2758,80.67,3.3017
CC(=O)OCC(=O)[C@]1(CCC2[C@@]1(C[C@@H](C3C2CCC4=CC(=O)CC[C@]34C)O)C)O,2.19,,,,,404.22,2,6,3,104.6896,100.9,2.3524
CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)O)C)C,2.5,,,,,390.24,1,5,3,103.2538,80.67,3.3174
CC(=O)OCC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,3.08,,,,,372.23,0,4,3,101.84,60.44,4.2667
CC(=O)OCC(=O)NC1=CC(=CC(=C1Cl)NC(=O)COC(=O)C)C#N,1.17,,,,,367.06,2,7,6,86.6924,134.59,1.21488
CC(=O)OCC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2.Cl,2.98,,,,,384.18,1,5,9,102.5727,67.87,2.5425
CC(=O)OCC(CCN1C=NC2=CN=C(N=C21)N)COC(=O)C,-0.16,0.775,,,6.742858241,321.14,1,9,7,81.1084,122.22,0.541
CC(=O)OCC(COC(=O)C)OC(=O)C,0.25,5.77E-05,393,999.9099,,218.08,0,6,5,48.82,78.9,0.0443
CC(=O)OCC[N+](C)(C)C.[Cl-],0.08,,,,,181.09,0,2,3,39.5324,26.3,-2.7403
CC(=O)OCC=C,0.97,,,,,100.05,0,2,2,26.83,26.3,0.7355
CC(=O)OCC=CC1=CC=CC=C1,2.66,,,,,176.08,0,2,3,52.109,26.3,2.2629
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)N)SC1)C(=O)O,-0.53,,,,,272.05,2,6,3,62.3622,109.93,-0.8694
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CC=C3)SC1)C(=O)O,0.2,,,,,390.09,2,6,6,96.4635,113.01,0.5308
CC(=O)OCC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)CC3=CC=CS3)SC1)C(=O)O,-0.41,0.22,,,,396.04,2,7,6,94.3405,113.01,0.5923
CC(=O)OCC1=CC=C(C=C1)OC,2.08,,,,,180.08,0,3,3,48.464,35.53,1.7583
CC(=O)OCC1=CC=CC=C1,1.96,,,,,150.07,0,2,2,41.912,26.3,1.7497
CC(=O)OCC1=CC=CO1,1.72,,,,,140.05,0,3,2,34.178,39.44,1.3427
CC(=O)OCC1=CC2=C(C=C1)OCO2,1.65,,,,,194.06,0,4,2,48.035,44.76,1.4784
CC(=O)OCCCC1=CC=CC=C1,2.95,,,,,178.1,0,2,4,51.396,26.3,2.1823
CC(=O)OCCCCCCCCC=C,4.25,,,,,198.16,0,2,9,59.149,26.3,3.4662
CC(=O)OCCN(CCOC(=O)C)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N,2.42,,,,,439.15,0,10,10,113.9084,147.49,3.81448
CC(=O)OCCOC,0.241066,,,,,118.06,0,3,3,28.509,35.53,0.1959
CC(=O)OCCOC(=O)C,0.42,,,,,146.06,0,4,3,33.266,52.6,0.1126
CC(=O)OCCOCCOCCOC(=O)C,0.54,0.895,206,524.1258,,234.11,0,6,9,54.904,71.06,0.1458
CC(=O)SC[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)OCC2=CC=CC=C2,3.61,,,,,385.13,1,5,9,106.0227,72.47,2.9846
CC(=O)SCC1=CC=CO1,2.12,,,,,156.02,0,3,2,40.684,30.21,2.0593
CC(=S)N,-0.26,,,,,75.01,1,1,0,22.4594,26.02,0.2924
CC(C#C)N(C)C(=O)NC1=CC=C(C=C1)Cl,3,,,,,236.07,1,1,2,66.5287,32.34,2.8254
CC(C#CC(C)O)O,0.17,,,,,114.07,2,2,0,31.1376,40.46,-0.2486
CC(C#N)O,-0.94,,,,,71.04,1,2,0,17.2938,44.02,-0.10922
CC(C(=O)[O-])O.CC(C(=O)[O-])O.O.O.O.O.O.[Ca+2],-1.43378,,,,,308.06,2,6,2,57.1986,278.22,-8.2701
CC(C(=O)C)O,-0.16,,,,,88.05,1,2,1,22.3618,37.3,-0.0438
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C,1.83,,16.98,43.202214,,239.11,1,2,3,68.1332,29.1,3.2993
CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C.Cl,3.2,,,,,275.08,1,2,3,75.3812,29.1,3.7211
CC(C(=O)C1=CC=CC=C1)N(C)C,2.26,,,,,177.12,0,2,3,53.9215,20.31,1.8194
CC(C(=O)N1C(CN(C1=O)C)C(=O)O)NC(CCC2=CC=CC=C2)C(=O)O,1.65,,,,,377.16,3,5,8,95.0803,127.25,0.3977
CC(C(=O)NCC(=O)O)S,-1.38,0.45,,,,163.03,3,3,3,39.0935,66.4,-0.4945
CC(C(=O)O)Br,0.92,,,,,151.95,1,1,1,26.0248,37.3,0.8544
CC(C(=O)O)Cl,0.44,,,,,108,1,1,1,22.9508,37.3,0.6983
CC(C(=O)O)OC1=C(C=CC(=C1)Cl)Cl,2.98,,,,,233.99,1,2,3,54.1878,46.53,2.8453
CC(C(=O)O)OC1=CC(=C(C=C1Cl)Cl)Cl,3.8,,,,,267.95,1,2,3,59.1978,46.53,3.4987
CC(C(=O)O)OC1=CC(=CC=C1)Cl,2.54,0.02239,0,,,200.02,1,2,3,49.1778,46.53,2.1919
CC(C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl,3.99,,,,,361.03,1,4,5,78.4908,68.65,4.398
CC(C(=O)O[C@@H]1CC[N+](C)(C)C1)(c1ccccc1)C1CCCC1.[Br-],3.53,0.23,,,,395.15,0,2,4,92.0914,26.3,0.5304
CC(C(=O)O[Hg]C1=CC=CC=C1)O,2.55,,,,,368.03,1,3,3,43.8488,46.53,0.2334
CC(C(=O)OC(C)(C)CC1=CC=C(C=C1)Cl)N,2.05,,,,,255.1,1,3,4,68.9764,52.32,2.5515
CC(C(=O)OC)O,-0.41,,,,,104.05,1,3,1,23.6968,46.53,-0.4598
CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl,4.71,,6.449,16.4081907,,340.03,0,4,5,85.084,44.76,4.726
CC(C(=O)OCC[N+](C)(C)C)OC(=O)C.CC(C(=O)OCC[N+](C)(C)C)OC(=O)C.C1=CC2=C(C=CC=C2S(=O)(=O)[O-])C(=C1)S(=O)(=O)[O-],-0.87,,,,,722.24,0,14,12,170.0472,219.6,1.0228
CC(C(C)Cl)Cl,2.63,,,,,126,0,0,1,30.63,0,2.241
CC(C(C)O)O,-0.92,,,,,90.07,2,2,1,23.3616,40.46,-0.252
CC(C(C)S)S,1.58,,,,,122.02,2,2,1,36.896,0,1.623
CC(C(C1=C(C=CC(=C1)OC)OC)O)N.Cl,1.01,,,,,247.1,2,4,4,65.4032,64.71,1.5062
CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3,3.86,,56.72,144.312696,,325.2,2,3,5,96.9716,43.7,3.7688
CC(C(C1=CC=C(C=C1)O)O)NC.Cl,0.04,,,,,217.09,3,3,3,58.8363,52.49,1.4553
CC(C(C1=CC=CC=C1)O)N(C)C/C=C/C2=CC=CC=C2,2.91,,,,,281.18,1,2,6,88.9698,23.47,3.7537
CC(C(C1=CC=CC=C1)O)N(C)CCOC(C2=CC=CC=C2)C3=CC=CC=C3,4.19,,,,,375.22,1,3,9,114.1728,32.7,4.8465
CC(C(Cl)Cl)Cl,2.4,,,,,145.95,0,0,1,30.809,0,2.4174
CC(C(CO)C(C)O)O,-0.83,,,,,134.09,3,3,3,33.9374,60.69,-0.6435
CC(C)(/C=N/OC(=O)NC)S(=O)(=O)C,-0.57,0.948,0,,,222.07,1,5,3,52.9555,84.83,0.1514
CC(C)(/C=N/OC(=O)NC)S(=O)C,0.49,,,,,206.07,1,4,3,52.1781,67.76,0.4853
CC(C)([C@H](C(=O)O)N)S,-1.78,0.12,,,,149.05,3,3,2,38.6762,63.32,0.1067
CC(C)([N+](=O)[O-])Cl,1,,,,,123.01,0,2,1,26.9264,43.14,1.238
CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl,3.43,0.06756,5.4,13.73922,,255.02,1,1,2,66.8402,29.1,3.135
CC(C)(C#C)O,0.28,,,,,84.06,1,1,0,25.1308,20.23,0.3905
CC(C)(C#CC(C)(C)O)O,0.99,,,,,142.1,2,2,0,40.3716,40.46,0.5316
CC(C)(C#CC1=NC(=C(C=C1)C2=C3C(=C(C=C2)Cl)C(=NN3CC(F)(F)F)NS(=O)(=O)C)[C@H](CC4=CC(=CC(=C4)F)F)NC(=O)CN5C6=C([C@H]7C[C@H]7C6(F)F)C(=N5)C(F)(F)F)S(=O)(=O)C,6.4,0.002,,,156.137482,967.14,2,10,11,211.213,157.94,7.6628
CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(C)C#N,2.68,0.6,,,,293.16,0,5,4,82.844,78.29,2.92876
CC(C)(C#N)N,-0.73,,,,,84.07,1,2,0,23.8794,49.81,0.24728
CC(C)(C#N)NC1=NC(=NC(=N1)NC2CC2)Cl,1.99,,,,,252.09,2,6,4,64.7964,86.52,1.81338
CC(C)(C#N)O,-1.93,,,,,85.05,1,2,0,21.9108,44.02,0.28088
CC(C)(C(=O)C1=CC=C(C=C1)OCCO)O,1.43,,,,,224.1,2,4,5,59.6511,66.76,1.0113
CC(C)(C(=O)C1=CC=C(C=C1)SC)N2CCOCC2,3.47,,,,,279.13,0,4,4,79.0245,29.54,2.702
CC(C)(C(=O)C1=CC=CC=C1)O,2.19,,,,,164.08,1,2,2,47.0703,37.3,1.6402
CC(C)(C(=O)N[C@@H](CS)C(=O)O)S,1.01,,,,,223.03,4,4,4,56.4845,66.4,0.194
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CC(C)(C(=O)O)O/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4(CCCC4)CCNC(=O)C5=C(C(=C(C=C5)O)O)Cl)C(=O)[O-],-2.265,0.5,,,0.910744863,751.15,6,14,13,178.9961,256.9,-0.1817
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CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CC2(Cl)Cl,3.69,,,,,288.03,1,2,4,70.5798,46.53,3.5898
CC(C)(C(=O)O)OC1=CC=C(C=C1)C2CCCC3=CC=CC=C23,6.09,,,,,310.16,1,2,4,90.0078,46.53,4.3968
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CC(C)(C(=O)O)OC1=CC=C(C=C1)Cl,2.57,,,,,214.04,1,2,3,53.7948,46.53,2.582
CC(C)(C(=O)OCC=C)OC(=O)C1=C(C=CC(=C1)N2C(=O)C=C(N(C2=O)C)C(F)(F)F)Cl,4.15,,,,,474.08,0,8,6,107.9425,96.6,2.873
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CC(C)(C(=O)OCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)OC3=CC=C(C=C3)Cl,2.89,,,,,420.12,0,9,6,107.333,97.35,1.4879
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CC(C)(C)[C@@H](C(=O)N1CCN(CC1)CC2=CC3=C(C=C2)OCO3)NC(=O)[C@H](CC4CCCC4)CN(C=O)O,2.67,0.2,,,,530.31,2,7,10,140.4292,111.65,2.6345
CC(C)(C)[C@@H](CO)N=C(O)c1nn(-c2c[n+]([O-])ccn2)c2c1C[C@@H]1C[C@H]21,0.7,0.1,,,,357.18,2,6,4,94.3656,110.47,1.2719
CC(C)(C)[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,7.16,,4.6,11.70378,,595.19,1,4,7,156.9916,91.75,7.1596
CC(C)(C)[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.11,,2.1,5.34303,,583.16,1,5,7,149.1406,100.98,6.1059
CC(C)(C)[C@@H](CS(=O)(=O)N1CCC(F)(F)C1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.62,,6.7,17.04681,,644.17,1,4,8,158.3756,94.99,6.6171
CC(C)(C)[C@@H](CS(=O)(=O)N1CCc2cc(F)ccc21)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,7.48,,5,12.7215,,674.18,1,4,8,174.6886,94.99,7.4779
CC(C)(C)[C@@H](CS(=O)(=O)N1CCc2ccccc21)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,7.34,,3,7.6329,,656.19,1,4,8,174.7306,94.99,7.3388
CC(C)(C)[C@@H](CS(=O)(=O)N1CCCC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.37,,4.9,12.46707,,608.19,1,4,8,158.0456,94.99,6.3719
CC(C)(C)[C@@H](CS(=O)(=O)N1CCNCC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.18,,11,27.9873,,623.2,2,5,8,161.6813,107.02,5.1813
CC(C)(C)[C@@H](CS(=O)(=O)N1CCS(=O)(=O)CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.01,,22,55.9746,,672.15,1,6,8,167.4654,129.13,5.0065
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CC(C)(C)[C@@H]1N=C(O)O[C@@H]2CCC[C@H]2OC/C=C/C(F)(F)c2nc3ccccc3nc2O[C@@H]2C[C@@H](C(O)=N[C@]3(C(O)=NS(=O)(=O)C4(C)CC4)C[C@H]3C(F)F)N(C2)C1=O,3.86,0.025,,,,838.3,3,10,6,202.4052,205.69,5.7418
CC(C)(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O.Cl,5.2,,,,,397.22,1,2,0,117.3358,23.47,5.2666
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CC(C)(C)C1=CC=C(C=C1)OC(=O)C2=CC=CC=C2O,3.98,,,,,270.13,1,3,2,78.2073,46.53,3.9089
CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2O,4.89,,,,,248.18,1,2,2,74.0328,29.46,3.6664
CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C,5,0.0133,24,61.0632,,350.16,0,4,6,95.8264,44.76,3.9192
CC(C)(C)C1=CC=C(C=C1)OCC2CO2,3.16,,,,,206.13,0,2,3,60.377,21.76,2.7617
CC(C)(C)C1=CC=C(C=C1)S,3.85,,,,,166.08,1,1,0,52.394,0,3.2728
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NC(=N2)C3=NC=CC=N3)OCCO)OC4=CC=CC=C4OC,3.98,0.02,2.336,5.9434848,17.33180612,551.18,2,10,10,144.6573,145.65,4.2039
CC(C)(C)C1=CC=CC=C1,4.11,,,,,134.11,0,0,0,45.142,0,2.9841
CC(C)(C)C1=CC2=C(C=C1)C(=C(C=C2)C(C)(C)C)S(=O)(=O)[O-].[Na+],4.95,,,,,342.13,0,3,1,89.3112,57.2,1.3429
CC(C)(C)C1=CSC(=N1)C2=CC3=C(O2)C=CC(=C3)OCC4=CC=CC=C4CC(=O)O,6.39,,,,,421.13,1,5,6,118.1358,72.56,6.0599
CC(C)(C)C1=NC(=C(S1)C2=NC(=NC=C2)N)C3=C(C(=CC=C3)NS(=O)(=O)C4=C(C=CC=C4F)F)F,5.25,0.003,,,582.3443904,519.1,2,7,5,128.8129,110.86,5.3649
CC(C)(C)C1=NN(C(=C1)NC(=O)NCC2=CC=CC=C2SC3=CN4C(=NN=C4C5=CC=CC=C5SCCO)C=C3)C6=CC(=C(C=C6)O)Cl,4.27,,25.12,63.912816,,699.19,4,10,10,191.595,129.6,7.7958
CC(C)(C)C1=NN=C(N(C1=O)N)SC,1.7,0.4787,1.067,2.7147681,,214.09,1,6,1,56.9234,73.8,0.3715
CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC,1.79,0.4172,5.282,13.4389926,,228.1,1,4,1,61.4677,58.12,1.6112
CC(C)(C)C1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N,2.18,,,,,312.07,2,6,3,80.2719,97.97,2.2186
CC(C)(C)C1=NN=C(S1)NS(=O)(=O)C2=CC=CC=C2,2.66,,,,,297.06,1,5,3,75.8595,71.95,2.6364
CC(C)(C)C1=NNC(=NC1=O)SC,1.76,,,,,199.08,1,4,1,53.1337,58.64,1.1843
CC(C)(C)C1=NNC(=O)N(C1=O)N,0.34,,,,,184.1,2,5,0,47.9681,93.77,-1.0571
CC(C)(C)C1=NNC(=S)N(C1=O)N,1.32,,,,,200.07,2,5,0,52.5321,76.7,0.31219
CC(C)(C)c1cc(=NC(O)=NC23CC4CC(CC(C4)C2)C3)[nH]o1,4.06,0.002,,,,317.21,2,2,1,88.2885,73.88,3.6887
CC(C)(C)c1cc(=NC(O)=NC2C3CC4CC(C3)CC2C4)[nH]o1,3.92,0.048,,,,317.21,2,2,1,88.2185,73.88,3.5446
CC(C)(C)c1cc(C(O)=Nc2nc(CN)cs2)n(Cc2ccccc2)n1,3.4,0.06,,,,369.16,2,6,5,105.3022,89.32,3.7804
CC(C)(C)C1CCC(CC1)CC2=C(C3=CC=CC=C3C(=O)C2=O)O,4.47,,,,,326.19,1,3,2,94.8483,54.37,4.9637
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2ncc[nH]c2=NCCO)cc1,4.3,0.016,,,,460.13,3,5,6,122.5,107.44,3.7214
CC(C)(C)c1ncc2c(n1)-c1sc(N=C(O)N3CC[C@@H]4C[C@@]43C(=N)O)nc1CC2,2.48,0.087,,,,412.17,3,6,2,111.4883,118.58,3.54137
CC(C)(C)CC(C)(C)C1=CC(=C(C(=C1)N2N=C3C=CC=CC3=N2)O)CC4=C(C(=CC(=C4)C(C)(C)CC(C)(C)C)N5N=C6C=CC=CC6=N5)O,9.12,,,,,658.4,2,8,8,198.0616,101.88,9.584
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)CC2=C(C=C(C=C2)Cl)Cl,6.99,,,,,364.14,1,1,4,104.4728,20.23,7.0036
CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2,4.02,0.0223,5.87,14.935041,,323.2,1,4,3,97.6278,50.94,4.8399
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)NC2=CC=C(C=C2)C(C)(C)CC(C)(C)C,9.902,,,,,393.34,1,1,6,130.3627,12.03,8.8578
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O,4.87,0.01902,26.98,68.645214,,206.17,1,1,2,65.2048,20.23,4.106
CC(C)(C)CC(C)(C)C1=CC=C(C=C1)OCCOCC[N+](C)(C)CC2=CC=CC=C2.[Cl-],5.94,,,,,447.29,0,2,11,126.9754,18.46,3.0764
CC(C)(C)Cc1cnc(C(C)(O)Cc2ccc(-c3ccc(F)cn3)cc2)[nH]1,4.65,0.001,,,,367.21,2,3,5,104.6525,61.8,4.6496
CC(C)(C)Cc1cnc(CC(C)(O)c2ccc(-c3ccc(F)cn3)cc2)[nH]1,4.65,0.004,,,,367.21,2,3,5,104.6525,61.8,4.6496
CC(C)(C)Cc1cnc(CC(C)(O)c2ccc(-n3cccn3)cc2)[nH]1,3.63,0.068,,,,338.21,2,4,5,98.5855,66.73,3.6342
CC(C)(C)Cc1noc2cc(N=c3[nH][nH]c4cccnc34)ccc12,4.43,0.016,,,,321.16,2,4,2,92.8354,82.86,3.8532
CC(C)(C)Cc1noc2cc(N=c3[nH]nc4[nH]ccnc3-4)ccc12,3.83,0.023,,,,322.15,2,5,2,89.7464,95.75,3.1998
CC(C)(C)Cc1nsc2cc(N=c3[nH][nH]c4cccnc34)cnc12,4.29,0.006,,,,338.13,2,5,2,96.2414,82.61,3.7167
CC(C)(C)Cc1nsc2cc(N=c3[nH]nc4[nH]ccnc3-4)cnc12,3.69,0.013,,,,339.13,2,6,2,93.1524,95.5,3.0633
CC(C)(C)CCC1(C(=O)c2ccc3n[nH]cc3c2)CCCN1,3.69,0.5,,,,299.2,2,3,4,89.0809,57.78,3.6941
CC(C)(C)CN1CCC(c2ccccc2Oc2ncccc2N=C(O)Nc2ccc(OC(F)(F)F)cc2)CC1,7.64,0.001,,,,542.25,2,5,7,145.0945,79.21,7.6556
CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1N=C(O)Nc1nc3ccc(Cl)nc3s1)c1c(O)ccc(Cl)c12,7.88,0.007,,,,610.17,3,7,4,169.1433,97.11,7.8927
CC(C)(C)CN1CCc2c(cccc2Oc2ncccc2N=C(O)Nc2ccc(OC(F)(F)F)cc2)C1,6.82,,,,,514.22,2,5,6,135.6605,79.21,6.8343
CC(C)(C)CNCC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C,-2.2,0.8,,,0.959629615,556.29,6,10,6,149.7333,176.66,1.1657
CC(C)(C)N(C(=O)C1=CC=CC=C1)NC(=O)C2=CC=C(C=C2)Cl,3.23,,,,,330.11,1,2,2,91.2827,49.41,3.9257
CC(C)(C)N=C(O)[C@@H](c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,5.27,0.033,,,,433.24,1,4,5,127.4543,78.93,6.1152
CC(C)(C)N=C(O)c1c[nH]c2ncc(-c3ncn4c3CCCC4)nc12,2.69,0.04,,,,338.19,2,5,2,96.9665,91.98,3.2608
CC(C)(C)N=C(O)c1c[nH]c2ncc(-c3nn(C4CCNCC4)c4cc(F)ccc34)nc12,3.57,0.0095,,,,435.22,3,6,3,122.6332,104.01,4.1413
CC(C)(C)N=C(O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4cc(F)ccc34)nc12,2.39,0.012,,,,440.2,4,7,6,119.2021,132.44,2.9601
CC(C)(C)N=C(O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4ccc(OC(F)F)cc34)nc12,2.85,0.007,,,,488.2,4,8,8,125.8761,141.67,3.4224
CC(C)(C)N=C(O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4ccc(OC(F)F)cc34)nc12,3.54,0.007,,,,520.17,2,8,8,132.4943,135.35,4.1138
CC(C)(C)N1C[C@@H](C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)[C@H](c2ccc(F)cc2F)C1,6.16,0.18,,,,544.22,0,4,4,141.002,41.37,6.1631
CC(C)(C)N1C[C@@H](C(=O)N2CCC(c3nnnn3-c3ccc(Cl)cc3)CC2)[C@H](c2ccc(F)cc2F)C1,4.81,0.32,,,,528.22,0,6,4,136.634,67.15,4.814
CC(C)(C)n1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(=N)O)c1N,3.68,0.18,,,,364.19,3,5,4,107.6849,97.15,4.46507
CC(C)(C)n1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(=N)O)c1N,3.08,0.88,,,,365.19,3,6,4,105.4799,110.04,3.86007
CC(C)(C)n1nc(-c2cnc3cc(OC4CC4)ccc3c2)c(C(=N)O)c1N,3.08,0.84,,,,365.19,3,6,4,105.4799,110.04,3.86007
CC(C)(C)NC(=O)C=C,1.08,,,,,127.1,1,1,1,38.0927,29.1,1.0871
CC(C)(C)NC(=O)C1=CC(=C(C=C1)OC2=C(C=C(C(=C2)F)CC(=O)O)Cl)NS(=O)(=O)C3=C(C=C(C=C3)C4CC4)Cl,6.81,,6,15.2658,,608.1,3,5,9,150.7205,121.8,6.7584
CC(C)(C)NC(=O)N,0.49,,,,,116.09,2,1,0,32.4721,55.12,0.4532
CC(C)(C)NC(=O)NCCN1CC(C1)NC(=O)C2=CC(=CC(=C2)Cl)Cl,,,3.31,8.421633,,386.13,3,3,5,100.4436,73.47,2.5051
CC(C)(C)NC(=O)NCCN1CCC(CC1)(CNC(=O)C2=CC(=CC(=C2)Cl)Cl)CO,2.9,0.18,7.08,18.013644,,458.19,4,4,7,120.2754,93.7,2.8954
CC(C)(C)NC(=O)NCCN1CCN(CC1)CC(=O)NC23CC4CC(C2)CC(C4)C3,,,33.88,86.200884,,419.33,3,4,6,118.2131,76.71,1.7867
CC(C)(C)NC(=O)OC1=CC=CC(=C1)NC(=O)N(C)C,3.54,,,,,279.16,2,3,2,78.0604,70.67,2.667
CC(C)(C)NC[C@@H](C1=C(C=C(C=C1)O)Cl)O,2.3,,,,,243.1,3,3,3,65.8323,52.49,2.4671
CC(C)(C)NC[C@@H](COC1=CC=CC2=C1CCCC2=O)O.Cl,2.4,,,,,327.16,2,4,5,90.216,58.56,2.7552
CC(C)(C)NC1=NC(=NC(=N1)NC2CC2)SC,3.68,,,,,253.14,2,6,4,71.6284,62.73,2.3782
CC(C)(C)NCC(=O)NC1=CC(=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C1O)O)O)O)C(=O)N)N(C)C)N(C)C,-0.2,0.2,,,,585.28,7,11,6,154.957,205.76,0.3566
CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)C(F)(F)F)O.Cl,3.32,,,,,346.08,3,3,3,80.8299,58.28,3.7843
CC(C)(C)NCC(C1=CC(=C(C(=C1)Cl)N)Cl)O,1.11,,,,,276.08,3,3,3,73.5899,58.28,2.9971
CC(C)(C)NCC(C1=CC(=C(C=C1)O)CO)O,1,0.92,0,,4.723837209,239.15,4,4,4,66.7451,72.72,1.306
CC(C)(C)NCC(C1=CC=CC=C1Cl)O.Cl,1.68,,,,,263.08,2,2,3,71.4155,32.26,3.1833
CC(C)(C)NCC(C1=NC(=C(C=C1)O)CO)O.Cl,-0.6,,,,,276.12,4,5,4,71.7881,85.61,1.1228
CC(C)(C)NCC(COC1=CC=C(C=C1)NC(=O)NC2CCCCC2)O,3.74,0.39,,,5.715473872,363.25,4,4,7,104.7269,82.62,3.2686
CC(C)(C)NCC(COC1=CC=CC=C1OCC2CCCO2)O,2.97,,,,,323.21,2,5,8,90.1685,59.95,2.3722
CC(C)(C)NCC(COC1=CC=CC2=C1CCC(=O)N2)O.Cl,1.24,,,,,328.16,3,4,5,89.8982,70.59,2.1209
CC(C)(C)NCC(CSC1=NC(=CS1)C2=CC=C(S2)C(=O)N)O.Cl,1.6,,,,,407.06,3,7,7,105.6794,88.24,3.2334
CC(C)(C)NS(=O)(=O)C1=CN=CC(=C1)C2=CN3C(=NC(=N3)NC(=O)NCC(=O)N4CCCC4)C=C2,,,4.79,12.187197,,500.2,3,8,6,129.1279,150.69,1.612
CC(C)(C)NS(=O)(=O)C1=CN=CC(=C1)C2=CN3C(=NC(=N3)NC(=O)NCC(=O)N4CCOCC4)C=C2,,,3.39,8.625177,,516.19,3,9,6,130.7129,159.92,0.8484
CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(=N)[nH]cc(C(O)=NCCN4CCOCC4)c3s2)cc1,2.68,0.101,,,,517.18,4,7,7,138.8327,130.87,3.08947
CC(C)(C)NSC1=NC2=CC=CC=C2S1,4.67,,,,,238.06,1,4,2,68.3657,24.92,3.6915
CC(C)(C)OC,0.94,0.905,4.64,11.805552,,88.09,0,1,0,26.762,9.23,1.4313
CC(C)(C)OC(=O)C=C,1.93,,,,,128.08,0,2,1,36.042,26.3,1.5141
CC(C)(C)OC(=O)C1=C2[C@@H]3CCCN3C(=O)C4=C(N2C=N1)C=CC=C4Br,2.92,,,,,417.07,0,5,1,99.444,64.43,3.8808
CC(C)(C)OC(=O)C1=CC(=CC=C1)N,2.35,,,,,193.11,1,3,1,56.0229,52.32,2.2241
CC(C)(C)OC(=O)C1=CC=C(C=C1)O,2.84,,,,,194.09,1,3,1,53.2753,46.53,2.3475
CC(C)(C)OC(=O)C1=CC=CC=C1C(=O)O,1.84,,,,,222.09,1,3,2,58.5698,63.6,2.3401
CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)O)F,1.78,,,,,233.11,1,3,1,53.8768,66.84,1.4185
CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1,4.28,0.01,,,,484.23,1,8,3,136.5997,112.49,3.7044
CC(C)(C)OC(=O)NCCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N,2.1,,,,,767.33,8,9,20,203.1714,250.91,1.5202
CC(C)(C)OC(O)=NCC1CCC(CN=C(O)c2cc(-c3cccc(CN)c3)nc3ccccc23)CC1,5.42,0.014,,,,502.29,3,5,7,150.32,113.32,6.2006
CC(C)(C)OC(O)=NCC1CCC(CN=C(O)c2cc(-c3ccccc3)nc3ccccc23)CC1,5.96,0.001,,,,473.27,2,4,6,142.4286,87.3,6.7419
CC(C)(C)OC(O)=NCC1CCC(CN=C(O)c2cc(N3CCC(CCN4CC(O)C4)CC3)nc3ccccc23)CC1,4.58,0.033,,,,579.38,3,7,9,168.9934,114.01,5.3579
CC(C)(C)OC(O)=NCCN=c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)c[nH]1,4.16,0.04,,,,458.22,3,7,5,129.3342,136.79,3.2102
CC(C)(C)OOC(=O)C1=CC=CC=C1,3.24,,,,,194.09,0,3,2,52.6955,35.53,2.5735
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.52,,16,40.7088,,579.16,1,4,8,150.2606,91.75,6.5235
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1,7.52,,7.8,19.84554,,674.18,1,5,9,172.8661,104.64,7.5238
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ccc(CC(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,7.31,,3.4,8.65062,,670.2,1,5,10,177.2886,104.64,7.3136
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2cnc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.78,,25,63.6075,,657.18,1,6,9,170.7031,117.53,6.7797
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2n[nH]c(CC(=O)O)n2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.04,,10,25.443,,660.19,2,6,10,169.4343,133.32,6.0367
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nc(C(=O)O)cs2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,7.45,,1.8,4.57974,,662.14,1,6,9,170.7851,104.64,7.4462
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nc(CC(=O)O)cs2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,7.38,,5.3,13.48479,,676.16,1,6,10,175.1656,104.64,7.3751
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)CO)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.92,,47,119.5821,,676.16,1,7,10,175.2421,104.64,6.923
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1,6.92,,14,35.6202,,675.17,1,6,9,170.6611,117.53,6.9188
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.78,,10,25.443,,657.18,1,6,9,170.7031,117.53,6.7797
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1,7.59,,10,25.443,,680.13,1,6,9,170.7431,104.64,7.5853
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,7.45,,8.7,22.13541,,662.14,1,6,9,170.7851,104.64,7.4462
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C(F)(F)C(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1,8.06,,4.7,11.95821,,730.13,1,6,10,175.3136,104.64,8.0635
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(C3(C(=O)O)CC3)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,7.86,,7.7,19.59111,,702.18,1,6,10,182.3736,104.64,7.8642
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)O)[nH]2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.64,,5,12.7215,,659.2,2,5,10,171.6393,120.43,6.6417
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)O)o2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1,7.05,,4.3,10.94049,,678.17,1,6,10,169.5126,117.78,7.0457
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2ncc(CC(=O)O)s2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,7.38,,5.8,14.75694,,676.16,1,6,10,175.1656,104.64,7.3751
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cc2nccs2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)c(F)c1,7.89,,14,35.6202,,636.15,0,5,8,163.7838,67.34,7.8871
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(Cn2cc(C(=O)O)cn2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.64,,2.8,7.12404,,645.18,1,6,9,167.1941,109.57,6.6437
CC(C)(C)S(=O)(=O)C[C@H](C1CCC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.91,,12,30.5316,,593.18,1,4,8,154.8776,91.75,6.9136
CC(C)(C)S(=O)(=O)C[C@H](CC(F)(F)F)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,7.07,,26,66.1518,,621.13,1,4,8,148.2086,91.75,7.0659
CC(C)(C)S(=O)(=O)C[C@H](CC(F)(F)F)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.01,,4.7,11.95821,,609.1,1,5,8,140.3576,100.98,6.0122
CC(C)(C)S(=O)(=O)C[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@H](CC3CCCCC3)[C@@H]([C@@H](C4CC4)O)O,,0.05581,,,164.1951239,630.35,5,7,15,169.2585,161.48,3.0962
CC(C)(C)S(=O)(=O)NC1CCC(CC1)C(=O)NC2=NC=C(C=C2)C(F)(F)F,,,5.75,14.629725,,407.15,2,4,4,95.4232,88.16,3.3156
CC(C)(C[C@@H](C(=O)NC1(CC1)C#N)N[C@@H](C2=CC=C(C=C2)C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F)F,3.33,0.025,,,2.670071976,525.17,2,5,9,126.2322,99.06,4.62928
CC(C)(C[C@H]1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1)C(=O)O,6.57,0.044,,,,603.12,1,5,8,134.8936,93.14,6.5701
CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.CC(C)(C[N+]#[C-])OC.[Tc],-1.3,0.99,,,,775.41,0,6,12,195.342,81.54,7.98164
CC(C)(C=C)O,0.81,,,,,86.07,1,1,1,26.4948,20.23,0.9433
CC(C)(C=NO)SC,2.09,,,,,133.06,1,3,2,37.8725,32.59,1.588
CC(C)(C=NOC(=O)NC)SC,1.13,0.4809,0.7456,1.89703008,,190.08,1,4,3,51.6267,50.69,1.4698
CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br,6.66,0.00107,50.5,128.48715,,539.76,2,2,2,99.1416,40.46,6.4737
CC(C)(C1=CC(=C(C(=C1)Br)OCC(CBr)Br)Br)C2=CC(=C(C(=C2)Br)OCC(CBr)Br)Br,8.99,,,,,935.49,0,2,10,159.82,18.46,10.1369
CC(C)(C1=CC(=C(C(=C1)Br)OCC=C)Br)C2=CC(=C(C(=C2)Br)OCC=C)Br,7.51,,,,,619.82,0,2,8,127.196,18.46,8.1921
CC(C)(C1=CC(=C(C(=C1)Br)OCCO)Br)C2=CC(=C(C(=C2)Br)OCCO)Br,5.69,,,,,627.81,2,4,8,120.9736,58.92,5.8047
CC(C)(C1=CC(=C(C(=C1)Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl,7.15,0.00598,18.7,47.57841,,363.96,2,2,2,88.3816,40.46,6.0373
CC(C)(C1=CC(=C(C=C1)O)C2=CC=CC=C2)C3=CC(=C(C=C3)O)C4=CC=CC=C4,6.88,2.40E-08,,,,380.18,2,2,4,119.2136,40.46,6.7577
CC(C)(C1=CC(=CC=C1)C(C)(C)N=C=O)N=C=O,2.46,,,,,244.12,0,4,4,68.737,58.86,2.8284
CC(C)(C1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)O)C3=CC=C(C=C3)O,6.10983,,,,,346.19,2,2,4,106.9116,40.46,5.7496
CC(C)(C1=CC=C(C=C1)C(C)(C)O)O,2.8,,,,,194.13,2,2,2,56.9316,40.46,2.1414
CC(C)(C1=CC=C(C=C1)CNC(=O)C2=C(N=CC=C2)OC3=CC=C(C=C3)F)O,2.64,,,,,380.15,2,4,6,103.568,71.45,4.1704
CC(C)(C1=CC=C(C=C1)CNC(=O)C2=C(N=CC=C2)OC3=CC4=NON=C4C=C3)O,2.96,,,,,404.15,2,7,6,108.972,110.37,3.5675
CC(C)(C1=CC=C(C=C1)OC2=CC=C(C=C2)N)C3=CC=C(C=C3)OC4=CC=C(C=C4)N,6.36,2.48E-08,0,,,410.2,2,4,6,126.8688,70.5,6.7615
CC(C)(C1=CC=C(C=C1)OC2=CC3=C(C=C2)C(=O)OC3=O)C4=CC=C(C=C4)OC5=CC6=C(C=C5)C(=O)OC6=O,4.88,,,,,520.12,0,8,6,137.536,105.2,6.2183
CC(C)(C1=CC=C(C=C1)OCC2CO2)C3=CC=C(C=C3)OCC4CO4,3.36,,,,,340.17,0,4,8,95.482,43.52,3.5677
CC(C)(C1=CC=CC=C1)C2=CC(=C(C(=C2)N3N=C4C=CC=CC4=N3)O)C(C)(C)C5=CC=CC=C5,6.18,5.21E-06,,,,447.23,1,4,5,137.6698,50.94,6.7779
CC(C)(C1=CC=CC=C1)C2=CC(=C(C=C2)O)C(C)(C)C3=CC=CC=C3,6.07,,128,325.6704,,330.2,1,1,4,105.2468,20.23,6.044
CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)NC3=CC=C(C=C3)C(C)(C)C4=CC=CC=C4,9.25,3.09E-08,0,,,405.25,1,1,6,133.3067,12.03,8.082
CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)O,3.69,0.0231,27.2,69.20496,,212.12,1,1,2,66.6768,20.23,3.7181
CC(C)(C1=CC=CC=C1)C2=CC=CC=C2,5.21,,,,,196.13,0,0,2,65.012,0,4.0125
CC(C)(C1=CC=CC=C1)O,2.33,,,,,136.09,1,1,1,41.6868,20.23,1.914
CC(C)(C1=CC=CC=C1)OO,2.44,,,,,152.08,1,2,2,43.1818,29.46,2.4113
CC(C)(C1=CC=CC=C1)OOC(C)(C)C2=CC=CC=C2,5.5,,,,,270.16,0,2,5,81.106,18.46,4.8052
CC(C)(C1=CN=CC=C1)C(=O)C2=CN=CC=C2,2.54,,,,,226.11,0,3,3,65.8305,42.85,2.6371
CC(C)(C1=COC(=C1)S(=O)(=O)NC(=O)NC2=C3CCCC3=CC4=C2CCC4)O,1.66,,,,,404.14,3,5,4,103.785,108.64,2.9948
CC(C)(C1=NC2=NC=C(N2N=C1)C3=CC(=C(C=C3)F)C4=C(C=CC=C4F)C#N)O,2.97,,,,,391.12,1,6,3,101.5298,87.1,3.83558
CC(C)(CC(=O)N[C@@H]1CCC2=CC=CC=C2N(C1=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N,0.88,0.06,,,,509.25,3,6,7,145.8168,129.89,3.6253
CC(C)(CC(=O)OC)C=C,2.71,,,,,142.1,0,2,3,40.611,26.3,1.7617
CC(C)(CC1=CC=C(C=C1)Cl)N.Cl,2.6,,,,,219.06,1,1,2,60.6704,26.02,3.0416
CC(C)(CC1=CC=C(C=C1)OC)NC[C@@H](C2=C3C(=CC(=C2)O)NC(=O)CO3)O,1.19,0.4,,,16.746875,386.18,4,6,7,105.971,100.05,2.376
CC(C)(CC1=CC=CC=C1)N,1.9,0.825,,,0.979904612,149.12,1,1,2,48.4124,26.02,1.9664
CC(C)(CC1=CC=CC=C1)N(C)C(=O)CN(CCO)CC(=O)N(C)C(C)(C)CC2=CC=CC=C2,4.22,,,,,467.31,1,4,12,137.5158,64.09,3.2401
CC(C)(CC1=CC=CC=C1)NC.CC(C)(CC1=CC=CC=C1)NC.OS(=O)(=O)O,2.47,,,,,424.24,4,4,6,120.7468,98.66,3.8014
CC(C)(CC1=CC=CC=C1)O,2.98,,,,,150.1,1,1,2,46.4438,20.23,2
CC(C)(CC1=CC=CC=C1Cl)N,2.35,,,,,183.08,1,1,2,53.4224,26.02,2.6198
CC(C)(CC1=CNC2=CC=CC=C21)NCC(COC3=CC=CC=C3C#N)O,2.26,,,,,363.19,3,4,8,106.7432,81.07,3.39018
CC(C)(CCC(C(=N)O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)c(Cl)cc2Cl)C1,5.79,,107,272.2401,,512.16,3,4,9,141.4483,76.78,6.84237
CC(C)(CCC(C(=N)O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)cc(Cl)c2)C1,5.14,,116,295.1388,,478.2,3,4,9,136.4383,76.78,6.18897
CC(C)(CCC(C(=N)O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)ccc2F)C1,4.62,,159,404.5437,,462.23,3,4,9,131.3863,76.78,5.67467
CC(C)(CCC(C(=N)O)(c1ccccc1)c1ccccc1)N1CC(Oc2ccc(Cl)c(O)c2)C1,5.14,,159,404.5437,,478.2,3,4,9,136.4383,76.78,6.18897
CC(C)(CCC(C(=N)O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2F)C1,4.62,,68,173.0124,,462.23,3,4,9,131.3863,76.78,5.67467
CC(C)(CCC(C(=N)O)(c1ccccc1)c1ccccc1)N1CC(Oc2ccccc2O)C1,4.49,,64,162.8352,,444.24,3,4,9,131.4283,76.78,5.53557
CC(C)(CCC(C(=N)O)(c1ccccc1)c1ccccc1)N1CC(OCc2cccc(O)c2)C1,4.62,,34,86.5062,,458.26,3,4,10,135.5893,76.78,5.67337
CC(C)(CCC(C(=N)O)(c1ccccc1)c1ccccc1)N1CC[C@@H](Oc2cc(O)cc(F)c2)C1,5.01,,114,290.0502,,476.25,3,4,9,136.0033,76.78,6.06477
CC(C)(CCC(C(=N)O)(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2ccc(Cl)c(O)c2)C1,5.53,,107,272.2401,,492.22,3,4,9,141.0553,76.78,6.57907
CC(C)(CCC(C(=N)O)(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2ccccc2)C1,5.17,,23,58.5189,,442.26,2,3,9,134.3805,56.55,6.22007
CC(C)(CCC(C(=N)O)(c1ccccc1)c1ccccc1)N1CC[C@H](Oc2ccccc2O)C1,4.88,,30,76.329,,458.26,3,4,9,136.0453,76.78,5.92567
CC(C)(CCC(C(=N)O)(c1ccccc1)c1ccccc1)N1CCC(Oc2cccc(O)c2)CC1,5.27,,15,38.1645,,472.27,3,4,9,140.6623,76.78,6.31577
CC(C)(CCC(C)(C)O)O,1.59,,,,,146.13,2,2,3,41.8296,40.46,1.3084
CC(C)(CCC1=CC=CC=C1)O,3.29,,,,,164.12,1,1,3,51.0608,20.23,2.3901
CC(C)(CCCC1=CCC(CC1)C=O)O,3.1,,,,,210.16,1,2,5,61.6368,37.3,2.853
CC(C)(CCCCCC(CCCCCC(C)(C)C(=O)O)O)C(=O)O,5.3,0.01,,,5.598831548,344.26,3,3,14,95.0104,94.83,4.4699
CC(C)(CCl)C1=CC=CC=C1,4.32,,,,,168.07,0,0,2,50.188,0,3.203
CC(C)(CCO)OC,0.73,,,,,118.1,1,2,3,32.7908,29.46,0.7938
CC(C)(CN=c1ccc(-c2cccc(C(=N)O)c2)n[nH]1)c1ccc(F)cc1,3.77,0.92,,,,364.17,3,3,5,103.3372,85.12,3.97767
CC(C)(CN=c1cnc(-c2cccc(C(=N)O)c2)c[nH]1)c1ccc(F)cc1,3.77,0.98,,,,364.17,3,3,5,103.3372,85.12,3.97767
CC(C)(CN=c1nc(-c2cccc(C(=N)O)c2)[nH]s1)c1ccc(F)cc1,3.83,0.98,,,,370.13,3,4,5,101.2142,85.12,4.03917
CC(C)(CNC1=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NC3=CC(=NC=C3)C(F)(F)F)O,4.59,0.015,,,4.113495746,473.14,3,8,6,105.3692,108.74,4.2926
CC(C)(CNC1=NC=C2C(=CC(=O)N(C2=N1)C)OC3=C(C=C(C=C3)F)F)O.Cl,0.46,,,,,412.11,2,7,5,103.2465,89.27,3.0036
CC(C)(CNc1ccc(-c2cccc(C(=N)O)c2)cn1)c1ccc(F)cc1,4.38,0.99,,,,363.17,3,3,6,107.0462,69,5.16077
CC(C)(CNc1ncc(-c2cccc(C(=N)O)c2)cn1)c1ccc(F)cc1,3.77,0.98,,,,364.17,3,4,6,104.8412,81.89,4.55577
CC(C)(CO)[C@H](C(=O)NCCCC(=O)[O-])O.CC(C)(CO)[C@H](C(=O)NCCCC(=O)[O-])O.[Ca+2],-1.38,,,,,504.2,6,10,14,114.0026,219.38,-4.3566
CC(C)(CO)C(C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(C(C)(C)CO)O)O,-1.31,,,,,554.24,8,10,19,139.936,197.32,-1.6284
CC(C)(CO)C1=CC2=CC(=C(C=C2N1C[C@H](CO)O)F)NC(=O)C3(CC3)C4=CC5=C(C=C4)OC(O5)(F)F,99,0.01,,,10.99570828,520.18,4,7,8,127.2871,113.18,3.3953
CC(C)(CO)Cn1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(=N)O)c1N,2.94,0.001,,,,394.2,4,6,7,113.5557,117.38,3.72857
CC(C)(CO)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(=N)O)c1N,2.34,0.09,,,,395.2,4,7,7,111.3507,130.27,3.12357
CC(C)(CO)CNCc1c(C(O)=N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1,3.5,0.361,,,,469.22,4,6,8,116.9431,111.11,4.0766
CC(C)(CO)N,-0.92,,,,,89.08,2,2,1,25.3522,46.25,-0.284
CC(C)(CO)N(C)C,0.29,,,,,117.12,1,2,2,34.8518,23.47,0.3189
CC(C)(CO)N=C(O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4cc(F)ccc34)nc12,2.05,0.065,,,,488.16,3,8,8,127.2321,146.35,2.6239
CC(C)(CO)n1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(=N)O)c1N,2.05,0.05,,,,381.18,4,7,6,106.8917,130.27,2.83247
CC(C)(CO)NC1=NC(=NC2=C1SC(=N2)N)SCC3=C(C(=CC=C3)F)F,3.42,0.016,5.88,14.960484,,397.08,3,8,6,100.3289,96.95,3.4218
CC(C)(CO)Oc1ccc(C(=N)O)c(O[C@@H]2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C[C@@H]2F)c1,3.39,,25,63.6075,,528.19,3,6,9,125.0303,112.31,4.17877
CC(C)(COC(=O)C1=CC=CC=C1)COC(=O)C2=CC=CC=C2,3.97,0.7388,,,,312.14,0,4,6,87.23,52.6,3.7266
CC(C)(COC(=O)N1CCN(CC1)C2=NC3=C(C(=C(C=C3C(=N2)N)OC)OC)OC)O,2.11,,,,,435.21,2,10,6,115.0382,132.5,1.2673
CC(C)(COC1=CN2C(=C(C=N2)C#N)C(=C1)C3=CN=C(C=C3)N4CC5CC(C4)N5CC6=CN=C(C=C6)OC)O,3.14,0.03,,,17.76006919,525.25,1,10,8,145.6688,112.04,3.28438
CC(C)(COCC1CO1)COCC2CO2,0.96,,,,,216.14,0,4,8,54.899,43.52,0.8434
CC(C)(F)CN1[C@@H]2C=CC[C@@]1(c1c(F)cc(/C=C/C(=O)O)cc1F)c1[nH]c3ccccc3c1C2,5.72,0.003,,,,466.19,2,2,5,125.2485,56.33,5.7222
CC(C)(F)CN1[C@@H]2CCC[C@@]1(c1c(F)cc(/C=C/C(=O)O)cc1F)c1[nH]c3ccccc3c1C2,5.95,0.0045,,,,468.2,2,2,5,125.3425,56.33,5.9462
CC(C)(F)CN1[C@@H]2CCC[C@@]1(c1c(F)cc(OCCN3CC(CF)C3)cc1F)c1[nH]c3ccccc3c1C2,6.13,0.0017,,,,529.27,1,3,8,140.0727,31.5,6.1285
CC(C)(F)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C,4.96,0.007,19,48.3417,,397.21,2,3,5,112.7376,60.77,4.9642
CC(C)(N)[C@H](N[C@H]1CCc2cc(C#Cc3ccc(Cn4ccnc4CO)cc3)ccc21)C(O)=NO,2.01,0.06,,,,473.24,5,7,7,134.2182,128.92,2.852
CC(C)(N=C(O)[C@H]1CN(C2CCCCC2)CC[C@@H]1N=C(O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1,4.82,0.071,,,,551.27,2,6,7,148.6886,107.34,6.2344
CC(C)(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12,5.37,0.004,,,,429.14,1,3,4,111.3872,46.92,5.3736
CC(C)(NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(=N)O,2.82,0.25,,,,391.16,3,5,7,97.9432,105.68,3.87015
CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(NC(=N)N)c2c1)C(=O)O,0.93,0.033,,,,385.06,5,5,5,94.3261,158.26,1.33507
CC(C)(O)[C@H](F)CN1Cc2cc(N=C(O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O,1.88,0.276,,,,482.21,2,8,6,127.2211,115.79,2.267
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(C(=N)O)CC1)c1ccc(Cl)cc1,4.89,0.023,,,,557.13,3,5,8,140.9718,106.74,5.94407
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)[C@@]2(OCC1(O)CC1)c1ccc(Cl)cc1,5.15,0.013,,,,530.12,2,5,7,133.1331,82.89,5.1535
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)[C@@]2(OCC1(CO)CC1)c1ccc(Cl)cc1,5.87,0.002,,,,525.15,2,4,8,139.9491,70,5.867
CC(C)(O)CCO[C@]1(c2ccc(Cl)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cc1,6.26,0.004,,,,527.16,2,4,8,142.1111,70,6.2555
CC(C)(O/N=C(\C([O-])=N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CN=C(O)OCc1cc(=O)c([O-])cn1O)c1csc(=N)[nH]1)C(=O)O.[Na+].[Na+],-2.16,0.51,,,,677.04,6,16,11,134.3191,315.74,-9.10803
CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N(C(O)=NS(=O)(=O)N2C[C@@H](NC(O)=NCc3cc(=O)c(O)cn3O)CC2=O)C1(C)C)c1csc(=N)[nH]1)C(=O)O,-2.43,0.23,,,,756.16,9,15,11,174.1944,345.55,-1.34643
CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1Cn1cc(COCc2cc(=O)c(O)cn2O)nn1)c1csc(=N)[nH]1)C(=O)O,-2.08,0.5,,,,671.11,7,17,13,147.9619,308.2,-1.40863
CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(=O)c1cc(-c2cc(=O)c(O)cn2O)no1)c1csc(=N)[nH]1)C(=O)O,-2,0.46,,,,670.07,8,16,11,147.2771,323.39,-1.33213
CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1CNC(O)=NCc1cc(=O)c(O)cn1O)c1csc(=N)[nH]1)C(=O)O,-2.59,1,,,,632.1,9,14,11,141.2174,312.88,-1.71333
CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COC(=O)c1cc(-c2cc(=O)c(O)cn2O)no1)c1csc(=N)[nH]1)C(=O)O,-1.58,0.32,,,,671.06,7,17,11,145.2264,320.59,-0.90513
CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N(S(=O)(=O)O)[C@@H]1COC(=O)CN=C(O)c1cc(=O)c(O)cn1O)c1csc(=N)[nH]1)C(=O)O,-3.11,0.57,,,,661.07,8,16,12,144.4387,327.15,-1.86913
CC(C)(O/N=C(\C(O)=N[C@H]1CN2CC(C(O)=NCCN3C(=O)c4cc(O)c(O)cc4C3=O)=C(C(=O)O)N2C1=O)c1[nH]c(=N)sc1Cl)C(=O)O,-1.32,0.06,,,,720.1,8,14,11,165.8732,302.4,0.19347
CC(C)(O/N=C(\C(O)=NC1CN(C(O)=NS(=O)(=O)N2CCN(N=C(O)c3cc(=O)c(O)c[nH]3)C2=O)C1=O)c1csc(=N)[nH]1)C(=O)O,-2.93,0.29,,,,684.1,8,13,10,155.1109,327.39,-1.48303
CC(C)(OC)OC,0.75,,,,,104.08,0,2,2,28.097,18.46,1.0153
CC(C)/C=C/CCCCC(=O)NCC1=CC(=C(C=C1)O)OC,3.35,,,,,305.2,2,3,9,88.9515,58.56,3.7896
CC(C)[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)CC4=CC=CC=C4)NC(=O)[C@@H]5C[C@H]6[C@@H](CC7=CNC8=CC=CC6=C78)N(C5)C,3.02,0.32,,,,611.31,3,6,5,166.5302,118.21,2.7172
CC(C)[C@@]1(CC[C@H](C1)[NH2+][C@H]2CCOC[C@H]2OC)C(=O)N3CCC4=C(C3)C=C(C=N4)C(F)(F)F.C(CC(=O)[O-])C(=O)O,4.29,,,,,587.28,2,7,8,137.0932,145.7,1.1484
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)N,0.99,,,,,679.37,11,10,22,175.0518,327.67,-2.4009
CC(C)[C@@H](C(=O)N[C@H]1CC2=CC=CC=C2[C@H]3CCC[C@H](N3C1=O)C(=O)O)SC(=O)C,2.47,0.319,5.55,14.120865,,432.17,2,5,5,113.8365,103.78,2.5386
CC(C)[C@@H](C(=O)N1CCC[C@H]1C(=O)NC2=CC=C(C=C2)[C@@H]3CC[C@H](N3C4=CC=C(C=C4)C(C)(C)C)C5=CC=C(C=C5)NC(=O)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC,7.69,0.001,,,,893.51,4,9,13,250.2838,178.72,7.6871
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC=C(C=C3)C4=CC=C(C=C4)C5=CN=C(N5)[C@@H]6CCCN6C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC,4.18,0.01,,,36.48477157,738.39,4,8,11,202.7508,174.64,6.222
CC(C)[C@@H](C(=O)N1CCC[C@H]1C2=NC=C(N2)C3=CC4=C(C=C3)N5[C@@H](OC6=C(C5=C4)C=CC(=C6)C7=CN=C(N7)[C@@H]8CCCN8C(=O)[C@H](C(C)C)NC(=O)OC)C9=CC=CC=C9)NC(=O)OC,6.14,0.001,,,,881.42,4,10,11,243.4558,188.8,8.116
CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1N=C(NC2=O)N)N,-0.3,0.843,,,2.737280677,324.15,3,9,7,82.2855,151.14,-0.7976
CC(C)[C@@H](C(=O)OCCOCN1C=NC2=C1NC(=NC2=O)N)N.Cl,0.59,,,,,360.13,3,9,7,89.5335,151.14,-0.3758
CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=NC=CS2,,,12.02,30.582486,,294.06,1,3,4,79.7747,41.99,4.1748
CC(C)[C@@H](C1=CC=C(C=C1)OC(F)F)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3,6.2,,,,,451.16,0,5,9,118.057,68.55,6.62798
CC(C)[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.98,,7.3,18.57339,,594.17,1,4,10,153.4066,94.99,5.9802
CC(C)[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.77,,7.9,20.09997,,581.18,1,4,8,152.3746,91.75,6.7695
CC(C)[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.72,,1.7,4.32531,,569.14,1,5,8,144.5236,100.98,5.7158
CC(C)[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.38,,6.3,16.02909,,567.16,1,4,9,147.7576,91.75,6.3794
CC(C)[C@@H](CS(=O)(=O)N1CCCC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.98,,10,25.443,,594.17,1,4,9,153.4286,94.99,5.9818
CC(C)[C@@H](CS(C)(=O)=O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.6,,11,27.9873,,539.13,1,4,8,138.5456,91.75,5.6008
CC(C)[C@@H](N=C(O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1,3.94,0.113,,,,588.21,2,5,5,144.4775,122.2,4.5098
CC(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)Cc6sc(=N)[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12,7.56,0.015,,,,512.34,3,3,2,144.8682,76.94,7.39147
CC(C)[C@@H]1N=C(O)C(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)N=C1O,3.03,0.18,,,,549.3,3,7,1,155.1513,136.71,4.7137
CC(C)[C@@H]1N=C(O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)N=C1O,3.03,0.19,,,,549.3,3,7,1,155.1513,136.71,4.7137
CC(C)[C@@H]1N=C(O)C/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)N=C1O,2.4,0.32,,,,521.26,3,7,1,145.9873,136.71,4.0776
CC(C)[C@@H]1N=C(O)C/C=C/c2ccc3ccc(cc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)N=C1O,3,0.05,,,,520.27,3,6,1,148.1923,123.82,4.6826
CC(C)[C@@H]1N=C(O)C/C=C/c2ccc3ccc(nc3c2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)N=C1O,2.4,0.4,,,,521.26,3,7,1,145.9873,136.71,4.0776
CC(C)[C@@H]1N=C(O)CC/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)N=C1O,2.79,0.12,,,,535.28,3,7,1,150.6043,136.71,4.4677
CC(C)[C@@H]1OC(=O)C(C)(C)/C=C/c2cc3cc(ccc3cn2)[C@@H](C)N=C(O)[C@@H]2CCCN(N2)C(=O)[C@H](C)N=C1O,3.03,0.23,,,,549.3,3,7,1,155.1513,136.71,4.7137
CC(C)[C@@H]1OC(=O)C(C)(C)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)N=C(O)[C@@H]2CCCN(N2)C(=O)[C@H](C)N=C1O,3.03,0.096,,,,549.3,3,7,1,155.1513,136.71,4.7137
CC(C)[C@@H]1OC(=O)C(CO)(CO)/C=C/c2ccc3ccc(nc3c2)[C@@H](C)N=C(O)[C@@H]2CCCN(N2)C(=O)[C@H](C)N=C1O,0.98,0.66,,,,581.28,5,9,3,157.9749,177.17,2.6585
CC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)N=C(O)[C@@H]3CCCN(N3)C(=O)[C@H](C)N=C1O)CCOCC2,2.8,0.28,,,,591.31,3,8,1,163.8563,145.94,4.4843
CC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)N=C(O)[C@@H]3CCCN(N3)C(=O)[C@H](C)N=C1O)CCS(=O)(=O)CC2,2.2,0.51,,,,639.27,3,9,1,171.6911,170.85,3.8825
CC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)N=C(O)[C@@H]3CCCN(N3)C(=O)[C@H](C)N=C1O)COCCOC2,2.04,0.52,,,,607.3,3,9,1,165.4413,155.17,3.7207
CC(C)[C@@H]1OC(=O)C2(/C=C/c3ccc4ccc(nc4c3)[C@@H](C)N=C(O)[C@@H]3CCCN(N3)C(=O)[C@H](C)N=C1O)COCOC2,2,0.41,,,,593.28,3,9,1,160.5743,155.17,3.6782
CC(C)[C@]1(C)CC(=O)N(Cc2cc(F)cc(C(O)=N[C@@H](C)c3ccccc3)c2)C(=N)N1,3.99,0.058,,,,424.23,3,3,6,119.6952,88.78,4.56287
CC(C)[C@]1(C)SC(=N[C@H]2C[C@@H]3CC[C@H]2C3)N=C1O,2.81,0.15,,,,266.15,1,2,2,77.5688,44.95,3.649
CC(C)[C@H](C(=O)O)N,-2.26,,,,,117.08,2,2,2,30.4492,63.32,0.0543
CC(C)[C@H](C[C@@H]1OC(=O)N=C1O)c1ccc(-c2ccc3cccc(F)c3c2)nc1O,4.1,0.0032,,,,408.15,2,4,5,111.3306,92.01,5.3515
CC(C)[C@H](CO)NCc1c(C(O)=N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1,3.5,0.256,,,,469.22,4,6,8,116.9211,111.11,4.075
CC(C)[C@H](N=C(O)c1ccc2ccccc2c1)C(=O)N1C2CCC(O)(CC2)[C@H]1C(O)=N[C@H]1CC(=O)OC1O,1.23,0.12,,,,523.23,4,7,6,140.1472,152.25,2.6439
CC(C)[N+](C)(C)CC(COC1=CC=CC2=CC=CC=C21)O.[Cl-],2.53,,,,,323.17,1,2,6,87.5612,29.46,0.0683
CC(C)[N+](C)(CCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)N)C(C)C,4.19,,,,,353.26,1,1,8,108.7988,43.09,4.1115
CC(C)[N+](C)(CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13)C(C)C.[Br-],4.76,,,,,447.14,0,3,6,107.0834,35.53,1.7348
CC(C)=CCC/C(C)=C/CNCCNC1C2CC3CC(C2)CC1C3,4.68,0.94,,,,330.3,2,2,9,104.1274,24.06,4.683
CC(C)C(/C=C1\OC(=O)N=C1O)c1ccc(-c2ccc3cccc(F)c3c2)nc1O,4.22,0.0008,,,,406.13,2,4,4,111.0086,92.01,5.4767
CC(C)C(=O)C,0.84,,,,,86.07,0,1,1,25.519,17.07,1.2314
CC(C)C(=O)C1=CC=CC=C1,2.73,,,,,148.09,0,1,2,45.6105,17.07,2.5253
CC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)[C@H]1CCNC1,3.99,,8.8,22.38984,,348.06,1,2,4,88.1347,32.34,3.9933
CC(C)C(=O)N(Cc1ccc(Cl)cc1Cl)[C@H]1CCNC1,3.34,,4.8,12.21264,,314.1,1,2,4,83.1247,32.34,3.3399
CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)[C@H]1CCNC1,3.34,,2.7,6.86961,,314.1,1,2,4,83.1247,32.34,3.3399
CC(C)C(=O)N1CCC(N=C(O)Nc2ccc(C(F)(F)F)cc2)CC1,3.47,0.15,,,,357.17,2,2,3,89.5705,64.93,3.6783
CC(C)C(=O)N1CCC(N=C(O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1,3.49,0.013,,,,391.15,2,3,4,91.2095,74.16,3.6972
CC(C)C(=O)N1CCC(N=C(O)Nc2ccc(OC(F)(F)F)cc2)CC1,3.35,0.11,,,,373.16,2,3,4,91.2515,74.16,3.5581
CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F,3.35,0.03758,30.38,77.295834,,276.07,1,3,3,61.5661,72.24,3.2081
CC(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F,2.94,,,,,231.09,1,1,2,54.9117,29.1,3.2999
CC(C)C(=O)NC1=CC=CC(=C1)C2CN3CCSC3=N2,2.33,,,,,289.12,1,4,3,84.1167,44.7,2.7406
CC(C)C(=O)OC(C)(CCC=C(C)C)C=C,4.98,,,,,224.18,0,2,6,68.197,26.3,3.8767
CC(C)C(=O)OC(C)OC(=O)NCC1(CCCCC1)CC(=O)O,2.76,0.97,,,,329.18,2,5,7,82.6465,101.93,2.683
CC(C)C(=O)OC1=C(C=C(C=C1)C=O)OC,2.24,,,,,222.09,0,4,4,58.8545,52.6,2.0691
CC(C)C(=O)OC1=C(C=C(C=C1)CO)[C@H](CCN(C(C)C)C(C)C)C2=CC=CC=C2,5.7,0.5,,,2.853598015,411.28,1,4,10,122.7178,49.77,5.3811
CC(C)C(=O)OCC(=O)[C@@]12[C@@H](C[C@@H]3[C@@]1(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)O[C@H](O2)C6CCCCC6,4.97,0.01,,,,540.31,1,7,5,143.2448,99.13,4.7039
CC(C)C(=O)OCC=CC1=CC=CC=C1,3.58,,,,,204.12,0,2,4,61.273,26.3,2.899
CC(C)C(=O)OCC1=CC(=CC=C1)OC(=O)[C@H]2C(S[C@H]3N2C(=O)[C@H]3NC(=O)CC4=CC=CC=C4)(C)C,3.54,,,,,510.18,1,7,8,134.8797,102.01,3.081
CC(C)C(=O)OCC1=CC=CC=C1,3.11,,,,,178.1,0,2,3,51.076,26.3,2.3858
CC(C)C(=O)OCCC(C)CCC=C(C)C,5.32,,,,,226.19,0,2,7,68.243,26.3,3.9582
CC(C)C(=O)OCCC1=CC=CC=C1,3.47,,,,,192.12,0,2,4,55.943,26.3,2.4283
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CC(C)C(C(=O)NC(=O)N)Br,1.14,,,,,222,2,2,2,45.2791,72.19,0.6008
CC(C)C(C(C)(C)CO)O,1.24,,,,,146.13,2,2,3,41.7116,40.46,1.0218
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CC(C)C(O)=Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1,5.39,,,,,336.18,1,3,3,102.7068,58.62,6.0363
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CC(C)C[C@H](C(=O)O)NC(=O)[C@H]([C@@H](CC1=CC=CC=C1)N)O.Cl,-1.67,,,,,344.15,4,4,8,90.3977,112.65,0.9546
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CC(C)C[C@H](CO)NC1=NC(=NC2=C1SC(=O)N2)SCC3=CC=CC=C3,,,13.49,34.322607,,390.12,3,7,8,107.9902,90.9,3.4908
CC(C)C[C@H]1C(=O)N[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCN)C(C)C)CC4=CC=CC=C4)CC(C)C)CCCN)C(C)C)CC5=CC=CC=C5,3.83,,,,,1140.71,10,12,16,310.3704,325.46,1.2278
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CC(C)C1(C(=O)NC(=N1)C2=C(C=C(C=N2)COC)C(=O)O)C,0.73,0.4548,0,,,305.14,2,5,5,79.832,100.88,1.2173
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CC(C)C1=C(C(=CC=C1)C(C)C)N,3.18,,,,,177.15,1,1,2,59.0324,26.02,3.5156
CC(C)C1=C(C(=CC=C1)C(C)C)N=C=NC2=C(C=CC=C2C(C)C)C(C)C,6.16685,,,,,362.27,0,2,6,118.423,24.72,8.3173
CC(C)C1=C(C(=CC=C1)C(C)C)N=C=O,3.30707,,,,,203.13,0,2,3,62.4015,29.43,3.9007
CC(C)C1=C(C(=CC=C1)C(C)C)N2C(=O)C3=C(C2=O)C=C(C=C3)O,4.28,0.0415,47,119.5821,,323.15,1,3,3,93.8668,57.61,4.4396
CC(C)C1=C(C(=CC=C1)C(C)C)NC(=O)[N-]S(=O)(=O)C2=CC(=CO2)C(C)(C)O.[Na+],3.35,,,,,430.15,2,5,6,108.1363,110.71,2.0523
CC(C)C1=C(C(=CC=C1)C(C)C)O,3.79,0.016,107,272.2401,92539.0625,178.14,1,1,2,56.2848,20.23,3.639
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CC(C)C1=C(N(N(C1=O)C2=CC=CC=C2)C)CN(C)C(C)CC3=CC=CC=C3,4.36,,,,,377.25,0,4,7,116.174,30.17,4.3624
CC(C)C1=C2C(=CC(=C1)OC)S(=O)(=O)N(C2=O)COC3=CC(=O)N4C=CC=C(C4=N3)OCCN5CCCCC5,3.02,,,,,556.2,0,10,9,143.1813,119.75,2.8722
CC(C)C1=CC(=C(C=C1)O)C(C)C,3.9,,,,,178.14,1,1,2,56.2848,20.23,3.639
CC(C)C1=CC(=C(C=C1O)O)C(=O)N2CC3=C(C2)C=C(C=C3)CN4CCN(CC4)C,1.91,0.36,23.44,59.638392,,409.24,2,5,4,116.6541,67.25,3.1246
CC(C)C1=CC(=CC(=C1)C(C)C)C(C)C,6.28,,,,,204.19,0,0,3,68.709,0,5.0568
CC(C)C1=CC(=CC=C1)C(C)C,4.12,0.01237,7.788,19.8150084,,162.14,0,0,2,54.62,0,3.9334
CC(C)C1=CC(=CC=C1)O,3.01,0.14,19.9,50.63157,,136.09,1,1,1,42.1958,20.23,2.5156
CC(C)C1=CC(=CC=C1)OC(=O)NC,2.63,,,,,193.11,1,2,2,55.6147,38.33,2.5282
CC(C)C1=CC=C(C=C1)C#N,2.44,,,,,145.09,0,1,1,45.246,23.79,2.68168
CC(C)C1=CC=C(C=C1)C(C)C,4.26,,,,,162.14,0,0,2,54.62,0,3.9334
CC(C)C1=CC=C(C=C1)C=O,2.7,,,,,148.09,0,1,2,45.9185,17.07,2.6225
CC(C)C1=CC=C(C=C1)CC(C)C=O,3.68,,,,,190.14,0,1,4,59.463,17.07,3.1875
CC(C)C1=CC=C(C=C1)CC=C,4.39365,,,,,160.13,0,0,3,54.432,0,3.5385
CC(C)C1=CC=C(C=C1)CO,2.52,,,,,150.1,1,1,2,46.4538,20.23,2.3023
CC(C)C1=CC=C(C=C1)NC(=O)N(C)C,2.69,0.258,0,,,206.14,1,1,2,63.2367,32.34,2.9035
CC(C)C1=CC=CC=C1,3.66,,,,,120.09,0,0,1,40.531,0,2.81
CC(C)C1=CC=CC=C1N,2.12,,,,,135.1,1,1,1,44.9434,26.02,2.3922
CC(C)C1=CC=CC=C1O,2.88,,,,,136.09,1,1,1,42.1958,20.23,2.5156
CC(C)C1=CC=CC=C1OC(=O)NC,2.31,,,,,193.11,1,2,2,55.6147,38.33,2.5282
CC(C)C1=CC2=C(C=C1)C=C(C=C2)C(C)C,5.93,,,,,212.16,0,0,2,72.126,0,5.0866
CC(C)C1=CC2=C(C=C1)N=CC=C2,3.42,,,,,171.1,0,1,1,55.832,12.89,3.3582
CC(C)C1=CC2=C(C=C1)OC3=NC(=C(C=C3C2=O)C(=O)O)N,2.9,,,,,298.1,2,5,2,83.2457,106.42,2.745
CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3C2=O,5.25,,,,,254.08,0,2,1,79.69,17.07,4.5381
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)[O-])C.[Na+],3.92,,,,,324.21,0,2,2,86.907,40.13,0.8755
CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)OC)C,5.79,,,,,316.24,0,2,2,93.916,26.3,5.2946
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CC(C)C1=NN=C2N1C=C(C=C2)C3=C(N=CO3)C4=C(C=CC(=C4)F)F,2.65,,,,,340.11,0,5,3,87.925,56.22,4.4529
CC(C)C1=NN2C=CC=CC2=C1C(=O)C(C)C,2.08,,,,,230.14,0,3,3,68.4495,34.37,3.2964
CC(C)c1c(-c2cn[nH]c2)nc2c(C#N)c[nH]n2c1=O,1.41,0.026,,,,268.11,2,5,2,72.1984,102.63,1.40778
CC(C)c1c(-c2cnn(C(C)(C)C)c2)nc2c(C#N)c[nH]n2c1=O,2.64,0.012,,,,324.17,1,6,2,90.8337,91.77,2.63618
CC(C)c1c(-c2cnn(C(C)C)c2)nc2c(C#N)c[nH]n2c1=O,2.46,0.013,,,,310.15,1,6,3,86.2227,91.77,2.46208
CC(C)c1c(-c2cnn(C)c2)nc2c(C#N)c[nH]n2c1=O,1.42,0.011,,,,282.12,1,6,2,76.8187,91.77,1.41818
CC(C)c1c(-c2cnn(C3CC3)c2)nc2c(C#N)c[nH]n2c1=O,2.22,0.008,,,,308.14,1,6,3,84.1087,91.77,2.21608
CC(C)c1c(-c2cnn(C3CCC3)c2)nc2c(C#N)c[nH]n2c1=O,2.61,0.004,,,,322.15,1,6,3,88.7257,91.77,2.60618
CC(C)c1c(-c2cnn(-c3ccccc3)c2)nc2c(C#N)c[nH]n2c1=O,2.87,0.001,,,,344.14,1,6,3,97.1747,91.77,2.87038
CC(C)c1c(-c2cnn(C3COC3)c2)nc2c(C#N)c[nH]n2c1=O,1.45,0.04,,,,324.13,1,7,3,85.6937,101,1.45248
CC(C)c1c(-c2cnn(CCC#N)c2)nc2c(C#N)c[nH]n2c1=O,1.79,0.066,,,,321.13,1,7,4,86.0677,115.56,1.79486
CC(C)c1cc(C(=O)N2CC[C@@H](N=C(O)C3CC3)C2)n[nH]1,1.27,0.56,,,,290.17,2,3,4,79.773,81.58,2.1141
CC(C)c1cc(-c2cn3c(-c4ccc5n[nH]cc5c4F)c(C4CC4)nc3cn2)ccc1F,6.22,,,,,429.18,1,4,4,119.4907,58.87,6.2186
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CC(C)c1cc(N=c2[nH]c(N3CCC[C@H](N)C3)ncc2C(=N)O)cc(C(C)C)n1,2.89,0.11,,,,397.26,4,6,5,115.1056,127.27,3.09477
CC(C)c1cc(N2CC[C@@H](N)C2)nc(=N)[nH]1,0.72,0.81,,,,221.16,3,4,2,63.3368,81.79,0.54997
CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl,4.21,0.0132,101,256.9743,,333.16,1,4,5,91.1798,50.94,3.5875
CC(C)C1CCC(CC1)C(=O)N[C@H](CC2=CC=CC=C2)C(=O)O,3.78,0.029,,,,317.2,2,2,6,89.9985,66.4,3.2609
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CC(C)c1cnn2c(NCc3ccccc3)cc(N[C@@H](CO)[C@H](O)CO)nc12,,0.057,,,,385.21,5,8,9,108.4338,114.94,1.5908
CC(C)c1csc(N=C(O)C2c3ccccc3Oc3ccccc32)n1,5.14,0.001,,,,350.11,1,4,3,100.7278,54.71,5.7923
CC(C)C1N(CCO1)CCOC(=O)NCCCCCCNC(=O)OCCN2CCOC2C(C)C,2.36,,0.5757,1.46475351,,486.34,2,8,15,129.4714,101.6,2.6278
CC(C)c1n[nH]c(=NC(O)=NC2C3CC4CC(C3)CC2C4)o1,3.14,0.02,,,,304.19,2,3,2,81.4025,86.77,2.7655
CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)no1,2.54,0.013,,,,420.2,0,10,6,112.724,117.09,2.54378
CC(C)c1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)cn2c1-c1ccc2n[nH]cc2c1F,6.36,,,,,457.13,1,4,3,112.5177,58.87,6.36
CC(C)c1nc2cnc(-c3cccc(C(F)(F)F)c3)cn2c1-c1ccc2n[nH]cc2c1F,6.22,,,,,439.14,1,4,3,112.5597,58.87,6.2209
CC(C)c1ncc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1,5.1,0.01,,,,410.27,2,5,11,118.9515,88,5.1046
CC(C)c1nnc(N=C(O)NC23CC4CC(CC(C4)C2)C3)o1,3.28,0.007,,,,304.19,2,4,3,82.1495,83.54,3.2969
CC(C)c1nnc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)o1,2.54,0.071,,,,420.2,0,10,6,112.724,117.09,2.54378
CC(C)c1noc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)[C@H](C)C2)n1,2.54,0.018,,,,420.2,0,10,6,112.724,117.09,2.54378
CC(C)C1SC(=Nc2ccccc2C(F)(F)F)N=C1O,3.77,0.002,,,,302.07,1,2,2,74.8198,44.95,4.4208
CC(C)CC(=NO)C,-0.13,,,,,115.1,1,2,2,34.3505,32.59,1.8826
CC(C)CC(=O)C,1.31,,,,,100.09,0,1,2,30.136,17.07,1.6215
CC(C)CC(=O)C(=O)C,0.87,,,,,128.08,0,2,3,35.143,34.14,1.1906
CC(C)CC(=O)C1C(=O)C2=CC=CC=C2C1=O,3.26,,,,,230.09,0,3,3,63.055,51.21,2.297
CC(C)CC(=O)OC(C)(CCC=C(C)C)C=C,5.32,,,,,238.19,0,2,7,72.814,26.3,4.2668
CC(C)CC(=O)OCC=C,2.56,,,,,142.1,0,2,4,40.611,26.3,1.7617
CC(C)CC(=O)OCC1=CC=CC=C1,3.26,,,,,192.12,0,2,4,55.693,26.3,2.7759
CC(C)CC(C)(C#C)O,1.78,,,,,126.1,1,1,2,38.9118,20.23,1.4167
CC(C)CC(C)(C#CC(C)(CC(C)C)O)O,3.34,,,,,226.19,2,2,4,67.9336,40.46,2.584
CC(C)CC(C)(C#N)N,0.44,,,,,126.12,1,2,2,37.6604,49.81,1.27348
CC(C)CC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,3.92,,,,,270.16,2,2,4,82.1226,40.46,4.4499
CC(C)CC(C)CC(=O)CC(C)C,4.57,,,,,184.18,0,1,6,57.698,17.07,3.6739
CC(C)CC(C)CC(CC(C)C)O,4.69,,,,,186.2,1,1,6,58.6978,20.23,3.4657
CC(C)CC(C)N(C1=CC=CC=C1)C2=CC=C(C=C2)N,5.07,,,,,268.19,1,2,5,88.3524,29.26,4.8415
CC(C)CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2,3.94,,,,,268.19,2,2,6,88.7064,24.06,5.2767
CC(C)CC(CC(C)C)O,3.26,,,,,144.15,1,1,4,44.9168,20.23,2.4395
CC(C)CC(CC1=CC=CC=C1)O,4.01,,,,,178.14,1,1,4,55.6078,20.23,2.6361
CC(C)CC(O)=Nc1cccc(N=C(O)c2ccccc2Br)c1,4.69,0.07,,,,374.06,2,2,5,98.5886,65.18,5.7195
CC(C)CC=C(C=O)C1=CC=CC=C1,3.03,,,,,188.12,0,1,4,59.938,17.07,3.315
CC(C)CC1(C(=O)c2ccc3n[nH]cc3c2)CCCN1,2.91,0.8,,,,271.17,2,3,4,79.8469,57.78,2.9139
CC(C)CC1(C(=O)NC(=O)NC1=O)CC=C,1.87,0.55,,,,224.12,2,3,4,58.3834,75.27,0.961
CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2,3.89,0.01139,41.5,105.58845,,396.09,0,5,5,87.9395,51.55,4.5165
CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC,4.75,,13.25,33.711975,,401.05,0,5,5,88.429,47.03,5.2429
CC(C)CC1=CC(=C(C(=C1)OC)OC)OC.Cl,1.21,,,,,260.12,0,3,5,71.888,27.69,3.3327
CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC2=CC=CC=N2,4.23,,,,,297.17,0,3,6,87.432,39.19,4.127
CC(C)CC1=CC=C(C=C1)CC(=O)O,3.35,,,,,192.12,1,1,4,56.3238,37.3,2.5122
CC(C)CC1=CC=CC=C1,4.44,,,,,134.11,0,0,2,44.984,0,2.8851
CC(C)CC1=NC=CN=C1OC,1.89,,,,,166.11,0,3,3,47.126,35.01,1.6837
CC(C)CC1=NC=CS1,2.48,,,,,141.06,0,2,2,40.656,12.89,2.3416
CC(C)CC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)OC,2.71,,,,,327.07,1,6,6,82.2535,81.18,2.546
CC(C)CC1C(=O)N(C(=S)N1)CC=C,0.68,,,,,212.1,1,2,4,60.8867,32.34,1.3038
CC(C)Cc1ccc(-c2cn(C)c3cc(C(O)=NS(C)(=O)=O)ccc23)cc1,3.73,0.001,,,,384.15,1,3,5,110.9066,71.66,4.308
CC(C)Cc1sc(=N)[nH]c1-c1ccc(P(=O)(O)O)o1,1.99,0.07,,,,302.05,4,4,4,72.4465,110.31,1.81717
CC(C)CCC(=O)C,1.88,,,,,114.1,0,1,3,34.753,17.07,2.0116
CC(C)CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,6.7,,,,,386.28,0,3,4,110.662,43.37,5.8663
CC(C)CCCC(C)C/C=C/C(=C/C(=O)OCC#C)/C,5.81761,,,,,276.21,0,2,9,85.159,26.3,4.5178
CC(C)CCCC(C)CCCC(C)CCCC(C)(C=C)O,8.06,,,,,296.31,1,1,13,95.5398,20.23,6.3625
CC(C)CCCCCCCCC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C3C=C4C=C2OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C9=C(C=CC(=C9)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H]1C2=C(C(=CC(=C2)OC2=C(C=CC(=C2)[C@@H](C(=O)N[C@H](CC2=CC=C(O3)C=C2)C(=O)N1)NC)O)O)Cl)O)C(=O)NCCCN(C)C)O)Cl)C(=O)O)O)O,,0.07,,,0.060622506,1814.61,21,29,22,452.0689,572.51,4.168
CC(C)CCOC(=O)C,2.25,,,,,130.1,0,2,3,36.088,26.3,1.5956
CC(C)CCOC(=O)C=CC1=CC=C(C=C1)OC,4.34,,,,,248.14,0,3,6,72.442,35.53,3.2977
CC(C)CCOC(=O)C=CC1=CC=CC=C1,3.87,,,,,218.13,0,2,5,65.89,26.3,3.2891
CC(C)CCOC(=O)C1=CC=C(C=C1)N(C)C,3.47,,,,,235.16,0,3,5,70.5065,29.54,2.9555
CC(C)CCOC(=O)C1=CC=CC=C1,4.14,,,,,192.12,0,2,4,56.1795,26.3,2.8895
CC(C)CCOCC(=O)OCC=C,1.56,,,,,186.13,0,3,7,51.43,35.53,1.7783
CC(C)CCOCC(CN1CCOCC1)OC(=O)C2=CC(=C(C(=C2)OC)OC)OC,0.9,,,,,425.24,0,8,12,112.8345,75.69,2.6327
CC(C)CCOCC1=CC=CC=C1,2.94,,,,,178.14,0,1,5,55.553,9.23,3.2493
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N,1.89,,,,,505.22,3,7,11,133.2327,131.19,2.4028
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)OP(=O)([O-])[O-])S(=O)(=O)C3=CC=C(C=C3)N.[Ca+2],2.8,,,,,623.14,2,10,13,145.4594,183.38,0.875
CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)N,2.53,0.05,,,87.08902844,547.24,3,8,11,141.5957,140.42,2.3753
CC(C)CN=C(O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1,3.77,0.34,,,,350.22,1,2,6,96.1898,35.83,4.6088
CC(C)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(/C=C/C(=O)O)cc1,5.26,0.0051,40,101.772,,388.22,2,2,5,117.9635,56.33,5.2577
CC(C)CN1[C@H](C)Cc2c(ccc3n[nH]cc23)[C@H]1c1ccc(/C=C/C(=O)O)cc1,4.65,0.022,,,,389.21,2,3,5,115.7585,69.22,4.6527
CC(C)CN1[C@H](C)Cc2c(ccc3n[nH]cc23)[C@H]1c1ccc(OCCN2CC(CF)C2)cc1,4.84,0.11,,,,450.28,1,4,8,130.4887,44.39,4.835
CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1,4.66,0.015,18,45.7974,,379.21,2,3,5,112.3826,60.77,4.6561
CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1,4.48,0.07,33,83.9619,,365.2,2,3,5,107.7716,60.77,4.482
CC(C)CN1[C@H](C)Cc2ccccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1,4.78,0.021,45,114.4935,,349.2,1,2,5,106.1068,40.54,4.7764
CC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C,5.15,0.005,33,83.9619,,415.2,2,3,5,112.3046,60.77,5.1503
CC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc3n[nH]cc3c2C[C@H]1C,4.93,0.0048,,,,425.19,2,3,5,115.6745,69.22,4.9309
CC(C)CN1[C@H](c2c(F)cc(OCCN3CC(CF)C3)cc2F)c2ccc3n[nH]cc3c2C[C@H]1C,5.11,0.004,,,,486.26,1,4,8,130.4047,44.39,5.1132
CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C,4.87,0.035,6,15.2658,,379.21,2,3,5,112.3886,60.77,4.8721
CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc3n[nH]cc3c2CC1(C)C,5.04,0.036,,,,403.23,2,3,5,120.3755,69.22,5.0428
CC(C)CN1[C@H](c2ccc(OCCN3CC(CF)C3)cn2)c2ccc3n[nH]cc3c2C[C@H]1C,4.23,0.19,,,,451.27,1,5,8,128.2837,57.28,4.23
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ccccc34)sc21,2.7,,6,15.2658,,480.18,2,7,5,133.796,100.33,2.6966
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21,3.23,,17,43.2531,,509.16,1,7,5,126.9413,84.54,3.2341
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Oc3cccc4ccccc34)sc21,3.57,0.01,,,,493.17,1,8,5,136.7133,93.77,3.57
CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)[C@@H]3CC[C@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21,3.71,,31,78.8733,,544.13,1,8,6,131.2456,98.37,3.7144
CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)N3CC[C@@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21,2.78,,82,208.6326,,545.13,1,8,6,129.7966,101.61,2.7826
CC(C)Cn1c(=O)n(C)c(=O)c2c(S[C@@H]3CCC[C@H]3O)c(Cc3ccccc3C(F)(F)F)sc21,5.03,,11,27.9873,,512.14,1,7,6,129.9168,64.23,5.0328
CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3C[C@H](O)[C@H](O)C3)c(Cc3ccccc3C(F)(F)F)sc21,4,,82,208.6326,,528.14,2,8,6,131.3066,84.46,4.0036
CC(C)CN1C=NC2=C1C(=O)N(C(=O)N2C)C,0.63,,,,,236.13,0,6,2,65.053,61.82,0.0897
CC(C)CN1C=NC2=C1C3=CC=CC=C3N=C2N,2.87,,,,,240.14,1,4,2,74.2844,56.73,2.8227
CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)[C@@H]4CCCN4)cc3)ccc21,4.65,0.0033,,,,402.21,2,5,6,117.6614,79.08,4.65178
CC(C)CN1CCC(S(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1,3.99,0.2,,,,439.19,1,5,7,122.3296,75.44,3.9858
CC(C)CN1CCc2c(ccc3[nH]ccc23)C1c1ccc(/C=C/C(=O)O)cc1,4.87,0.033,,,,374.2,2,2,5,113.3685,56.33,4.8692
CC(C)CN1CCc2c(ccc3n[nH]cc23)[C@H]1c1ccc(/C=C/C(=O)O)cc1,4.26,0.07,,,,375.19,2,3,5,111.1635,69.22,4.2642
CC(C)CN1CCc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1,4.27,0.009,40,101.772,,365.2,2,3,5,107.7876,60.77,4.2676
CC(C)CN1CCc2cccc3[nH]cc(c23)C1c1ccc(/C=C/C(=O)O)cc1,4.87,0.11,,,,374.2,2,2,5,113.3685,56.33,4.8692
CC(C)CNCc1c(C(O)=N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1,4.14,0.177,,,,439.21,3,5,7,110.9143,90.88,4.7141
CC(C)COC(=O)C,1.77,,,,,116.08,0,2,2,31.471,26.3,1.2055
CC(C)COC(=O)C(=C)C,2.66,,,,,142.1,0,2,3,40.611,26.3,1.7617
CC(C)COC(=O)C=C,2.22,,,,,128.08,0,2,3,35.994,26.3,1.3716
CC(C)COC(=O)C=CC1=CC=CC=C1,3.41,,,,,204.12,0,2,4,61.273,26.3,2.899
CC(C)COC(=O)C1=CC=C(C=C1)N,2.77,,,,,193.11,1,3,3,55.9749,52.32,2.0816
CC(C)COC(=O)C1=CC=C(C=C1)O,3.01,,,,,194.09,1,3,3,53.2273,46.53,2.205
CC(C)COC(=O)C1=CC=CC=C1,3.3,,,,,178.1,0,2,3,51.5625,26.3,2.4994
CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C,4.11,0.000435,345,877.7835,,278.15,0,4,6,76.683,52.6,3.3122
CC(C)COC(=O)C1=CC=CC=C1O,3.41,,,,,194.09,1,3,3,53.2273,46.53,2.205
CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)[O-].[Na+],2.46,,,,,332.09,0,7,8,69.6962,109.8,-2.3073
CC(C)COC(=O)COC1=C(C=C(C=C1)Cl)Cl,3.97,,,,,276.03,0,3,5,67.754,35.53,3.5714
CC(C)COC(=O)COC1=CC(=C(C=C1Cl)Cl)Cl,4.49,,,,,309.99,0,3,5,72.764,35.53,4.2248
CC(C)COC(=O)OCN1C(=O)CN(CC1=O)CCN2CC(=O)N(C(=O)C2)COC(=O)OCC(C)C,1.72,,,,,514.23,0,12,11,120.862,152.3,-0.1386
CC(C)COC=C,1.68,,,,,100.09,0,1,3,30.987,9.23,1.8025
CC(C)COC1=CC2=CC=CC=C2C=C1,4.18218,,,,,200.12,0,1,3,64.281,9.23,3.8746
CC(C)COc1ccc(-c2cn(C)c3cc(C(O)=NS(=O)(=O)C4CC4)c(F)cc23)cn1,3.64,0.024,,,,445.15,1,5,7,117.5486,93.78,4.211
CC(C)COc1ccc(-c2cn(C)c3cc(C(O)=NS(C)(=O)=O)c(F)cc23)cn1,3.1,0.008,,,,419.13,1,5,6,110.4506,93.78,3.6784
CC(C)COc1ncc(-c2cn(C)c3cc(C(O)=NS(C)(=O)=O)c(F)cc23)cc1Cl,3.76,0.001,,,,453.09,1,5,6,115.4606,93.78,4.3318
CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3,5.24,0.001,2,5.0886,,366.27,0,3,10,114.186,15.71,4.8302
CC(C)COCNC(=O)C=C,0.29,,,,,157.11,1,2,5,43.9967,38.33,0.9187
CC(C)CP(=S)(CC(C)C)[S-].[Na+],4.43,,,,,232.05,0,2,4,61.06,0,0.2438
CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl,4.6,,2.891,7.3555713,,303,0,2,4,74.55,20.31,4.8439
CC(C)N(C(C)C)C(=O)SCC(=CCl)Cl,4.49,,,,,269.04,0,2,4,69.754,20.31,4.2774
CC(C)N(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@@H]23)cc1,7.15,0.14,,,,501.36,1,3,3,152.3788,40.54,7.1471
CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F,3.2,0.1375,29,73.7847,,363.07,0,5,5,79.428,55.32,3.5164
CC(C)N(C1=CC=CC=C1)C(=O)CCl,2.18,0.345,69.7,177.33771,,211.08,0,1,3,59.784,20.31,2.6668
CC(C)N(C1=CC=CC=C1)C(C)C,3.85,,,,,177.15,0,1,3,59.193,3.24,3.3098
CC(C)N(CC[C@H](C1=CC=CC=C1)C2=C(C=CC(=C2)CO)O)C(C)C,4.34,0.5,,,,341.24,2,3,8,103.9096,43.7,4.5253
CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C,3,0.2267,9.846,25.0511778,,233.18,0,1,3,71.583,20.31,3.4697
CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C,2.58,0.16,0.456,1.1602008,,339.23,1,3,8,102.2484,59.22,3.3619
CC(C)N(CCC1=CNC2=C1C=C(C=C2)OC)C(C)C.Cl,4.11,,,,,310.18,1,2,6,92.7807,28.26,4.2596
CC(C)N(CCCCOCC(=O)NS(=O)(=O)C)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3,3.76,0.01,,,484.3328841,496.21,1,7,12,138.4255,101.49,3.898
CC(C)N(CCCl)C(C)C.Cl,2.67,,,,,199.09,0,1,4,54.946,3.24,2.7658
CC(C)N=C(N)/N=C(\N)/NC1=CC=C(C=C1)Cl.Cl,2.53,,,,,289.09,3,1,2,80.7035,88.79,2.2115
CC(C)N=C(O)c1cc(-c2ccc(N=C(O)[C@H](O)c3cc(F)cc(F)c3)cc2Cl)cnc1N,4.07,0.003,,,,474.13,4,5,6,124.4388,124.32,5.297
CC(C)N=C(O)c1cc(F)ccc1CN=C(O)c1nc(C(C)(C)C)n(C)c(=O)c1O,1.99,0.01,,,,418.2,3,6,5,113.4144,120.3,3.1403
CC(C)N=C1C=C2C(=NC3=CC=CC=C3N2C4=CC=C(C=C4)Cl)C=C1NC5=CC=C(C=C5)Cl,7.11,,,,,472.12,1,4,4,138.1357,42.21,7.4898
CC(C)N1C(=CC=N1)C2=C(C=CC=N2)COC3=CC=CC(=C3C=O)O,2.85,0.002,,,300.0763335,337.14,1,6,6,93.6693,77.24,3.6231
CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,4.3,0.0003605,18.47,46.993221,,305.16,0,3,2,90.938,35.91,4.1822
CC(C)N1C(=O)C2=CC=CC=C2C1=O,1.12,,,,,189.08,0,2,1,52.078,37.38,1.691
CC(C)N1C(=O)C2=CC=CC=C2NS1(=O)=O,2.34,0.02147,0,,,240.06,1,3,1,60.29,66.48,1.2075
CC(C)N1C2=NC=NC(=C2/C(=C/3\C=C4C=C(C=CC4=N3)O)/N1)N,1.78,,,,,308.14,3,7,1,87.4679,99.66,0.2799
CC(C)N1CC[C@H](N=C(O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(O)=NC2(c3ncccn3)CC2)C1,3.04,0.269,,,,510.22,2,7,7,132.6326,120.23,4.4591
CC(C)N1Cc2cc(C(F)(F)F)ncc2C2=CNC(=NCc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23,3.51,0.02,,,,528.19,1,5,3,130.6827,82.42,3.5064
CC(C)N1CCC(CC1)N(C2=CC=C(C=C2)Cl)C(=O)CC3=CC=CC=C3,4.85,0.15,34.66,88.185438,163.1205674,370.18,0,2,5,108.815,23.55,4.7885
CC(C)N1CCC(CC1)NC(=O)C2=CC3=CC(=NC=C3N2CC(=O)NC4=NC=C(C=C4)Cl)OCCOC.CC(=O)O,3.04,,,,,588.25,3,9,10,155.4877,147.91,3.4421
CC(C)N1CCC[C@H]1CN=C(O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C,4.21,0.146,,,,434.27,1,5,5,131.0868,62.76,4.7857
CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1.O=C(O)/C=C\C(=O)O,1.68,0.876,,,,447.24,2,6,6,119.5621,110.62,1.3968
CC(C)N1CCN(CC1)C2=CC=C(C=C2)OC[C@H]3CO[C@](O3)(CN4C=NC=N4)C5=C(C=C(C=C5)Cl)Cl,3.56,,,,,531.18,0,8,8,139.846,64.88,4.4627
CC(C)n1cnnc1-c1cccc(N=C(O)c2ccccc2F)n1,3.31,0.223,,,,325.13,1,5,4,88.8638,76.19,3.6964
CC(C)n1cnnc1-c1cccc(N=C(O)c2cnn(C)c2)n1,1.91,70,,,,311.15,1,7,4,85.6718,94.01,2.2908
CC(C)n1nc(-c2c[nH]c(=N)nc2-c2ccccc2)ccc1=O,2.53,0.228,10,25.443,,307.14,2,5,3,87.7544,87.42,2.36077
CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1[C@H]2CN(C3COC3)C[C@@H]12,3.05,0.16,,,,423.19,1,7,5,102.8394,78.43,3.0508
CC(C)n1ncc(C(O)=N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(O)=NC2(C#N)CC2)n1,2.92,0.0826,,,,484.12,2,7,8,112.8416,128.91,4.33958
CC(C)NC(=O)C=C,0.49,,,,,113.08,1,1,2,33.4757,29.1,0.697
CC(C)NC(=O)C1=CC=C(C=C1)C=O,2.03,,,,,191.09,1,2,3,54.4317,46.17,1.6373
CC(C)NC(=O)C1=CC=CC=C1N,0.81,,,,,178.11,2,2,2,53.4566,55.12,1.407
CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl,3,,11.7,29.76831,,329.03,1,3,2,79.7177,69.72,2.88
CC(C)NC(C)CC1=CC=C(C=C1)I.Cl,3.29,,,,,339.03,1,1,4,77.8447,12.03,3.642
CC(C)NC1=C(N=CC=C1)N2CCN(CC2)C(=O)C3=CC4=C(N3)C=CC(=C4)NS(=O)(=O)C,2.62,,,,,456.19,3,6,6,127.8774,110.43,2.7171
CC(C)NC1=C2C(=C(C=C1)NC(C)C)C(=O)C3=CC=CC=C3C2=O,3.46,0.00728,0,,,322.17,2,4,4,97.2664,58.2,4.1026
CC(C)NC1=CC=C(C=C1)NC2=CC=CC=C2,3.23,,,,,226.15,2,2,4,74.9254,24.06,4.2505
CC(C)NC1=CC=CC=C1,2.73,,,,,135.1,1,1,2,45.2007,12.03,2.5069
CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C,2.93,0.03651,14.6,37.14678,,229.11,2,5,4,62.3544,62.73,2.1656
CC(C)NC1=NC(=NC(=N1)N)Cl,1.51,0.486,0,,,187.06,2,5,2,48.0081,76.72,0.9275
CC(C)NC1=NC(=NC(=N1)OC)NC(C)C,2.99,0.0289,8.17,20.786931,,225.16,2,6,5,63.8964,71.96,1.5208
CC(C)NC1=NC(=NC(=N1)SC)N=[N+]=[N-],3,,,,,225.08,1,6,4,59.1727,99.46,2.3556
CC(C)NC1=NC(=NC(=N1)SC)NC(C)C,3.51,,35.78,91.035054,,241.14,2,6,5,69.1254,62.73,2.2341
CC(C)NC1=NC2=CC(=C(C=C2N1[C@@H]3[C@H]([C@H]([C@@H](O3)CO)O)O)Cl)Cl,1.84,0.02,,,12.18003032,375.08,4,7,4,91.5211,99.77,1.7749
CC(C)NCC(C1=CC(=C(C=C1)N)C#N)O,-0.04,,,,,219.14,3,4,4,63.6679,82.07,1.17188
CC(C)NCC(C1=CC=C(C=C1)[N+](=O)[O-])O,1.28,,,,,224.12,2,4,5,61.1949,75.4,1.6262
CC(C)NCC(C1=CC=CC=C1Cl)O.Cl,1.77,,,,,249.07,2,2,4,66.7985,32.26,2.7932
CC(C)NCC(C1=CC2=CC=CC=C2C=C1)O,3,,,,,229.15,2,2,4,72.0465,32.26,2.8712
CC(C)NCC(COC1=CC=C(C=C1)NC(=O)C)O,0.79,0.93,,,,266.16,3,4,7,75.3862,70.59,1.3827
CC(C)NCC(COC1=CC=CC=C1CC=C)O,3.1,1,22.98,58.468014,,249.17,2,3,8,74.9835,41.49,2.1528
CC(C)NCC(COC1=CC=CC=C1N2C=CC=C2)O,2.88,,,,,274.17,2,4,7,80.4095,46.42,2.215
CC(C)NCc1c(C(O)=N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1,3.89,0.25,,,,425.19,3,5,6,106.3453,90.88,4.4665
CC(C)NCC1CCC2=CC(=C(C=C2N1)[N+](=O)[O-])CO,2.24,,,,,279.16,3,5,5,77.8896,87.43,1.8118
CC(C)NCCCC1(C2=CC=CC=C2C3=CC=CC=C31)C(=O)N,3.11,,,,,308.19,2,2,6,94.2251,55.12,3.2166
CC(C)NCCN(C1=CC2=NC(=CN=C2C=C1)C3=CN(N=C3)C)C4=CC(=CC(=C4)OC)OC,3.52,0.002,,,15.02619026,446.24,1,8,9,131.4307,77.33,4.1836
CC(C)NNC(=O)C1=CC=NC=C1.OS(=O)(=O)O,0.37,,,,,277.07,4,5,3,64.1523,128.62,0.0716
CC(C)O.CC(C)O.C(CO)N(CCO)CCO.C(CO)N(CCO)CCO.[Ti],0.63,,,,,466.27,8,10,12,110.1044,168.32,-2.6977
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](F)(Br)[C@@H]1O)Oc1ccccc1,1.99,0.43,,,,593.06,3,11,10,127.2988,158.44,2.4013
CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1,2.26,0.113,,,,609.03,3,11,10,132.0438,158.44,2.6706
CC(C)OC(=O)C,1.22,,,,,102.07,0,2,1,26.902,26.3,0.9579
CC(C)OC(=O)C(=C)C,2.25,,,,,128.08,0,2,2,36.042,26.3,1.5141
CC(C)OC(=O)C(=C1SC=CS1)C(=O)OC(C)C,3.75,,,,,288.05,0,6,4,73.804,52.6,3.0524
CC(C)OC(=O)C(C)(C)NP(=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@](Cl)(Br)[C@@H]1O)Oc1ccccc1,2.65,0.193,,,,623.04,3,11,10,136.6608,158.44,3.0607
CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,4.94,0.00815,563,1432.4409,9.210449674,360.11,0,4,6,97.2615,52.6,4.68
CC(C)OC(=O)C(C)N(C1=CC(=C(C=C1)F)Cl)C(=O)C2=CC=CC=C2,3.69,,,,,363.1,0,3,5,95.3515,46.61,4.466
CC(C)OC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O,4.87,,,,,338.05,1,3,4,87.1308,46.53,4.1809
CC(C)OC(=O)C(CC(=O)O)(CC(=O)O)O,-0.08,,,,,234.07,3,5,6,50.6834,121.13,-0.3815
CC(C)OC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC(C)C,2.76,,,,,295.11,0,6,5,74.1994,95.74,2.7252
CC(C)OC(=O)C1=CC=CC=C1,3.17,,,,,164.08,0,2,2,46.9935,26.3,2.2518
CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)C,2.83,,,,,250.12,0,4,4,67.545,52.6,2.817
CC(C)OC(=O)C1=CC=CC=C1OP(=S)(N)OC,2.7,,,,,289.05,1,5,5,73.1029,70.78,2.4602
CC(C)OC(=O)C1=CC2=C(N1)C=CC=C2OCC(CNC(C)(C)C)O,1.75,,,,,348.2,3,5,7,98.1077,83.58,2.8609
CC(C)OC(=O)C1=CN=C(N=C1C2=CN(C3=CC=CC=C32)C)NC4=C(C=C(C(=C4)NC(=O)C=C)N(C)CCN(C)C)OC,5.26,0.007,,,,585.31,2,10,12,171.4239,113.85,5.075
CC(C)OC(=O)CC1=CC=CC=C1,2.81139,,,,,178.1,0,2,3,51.374,26.3,2.1807
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](COC2=CC=CC(=C2)C(F)(F)F)O)O)O,4.6,0.2,,,,500.24,3,6,12,124.5324,96.22,4.4274
CC(C)OC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1CC[C@H](CCC2=CC=CC=C2)O)O)O,4.36,0.1,,,36.72445255,432.29,3,5,13,122.4504,86.99,4.1864
CC(C)OC(=O)COC1=C(C=C(C=C1)Cl)Cl,3.96,,,,,262.02,0,3,4,63.185,35.53,3.3238
CC(C)OC(=O)N1CCN(c2ccc(N=C(O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1,4,,24.2,61.57206,,510.22,1,8,5,126.0348,107.53,4.382
CC(C)OC(=O)NC1=CC(=CC=C1)Cl,3.51,0.0833,78.1,198.70983,,213.06,1,2,2,56.6917,38.33,3.2969
CC(C)OC(=O)NC1=CC=CC=C1,2.6,,,,,179.09,1,2,2,51.6817,38.33,2.6435
CC(C)OC(=O)NC1=CC2=C(C=C1)N=C(N2)C3=CSC=N3,2.59,,,,,302.08,2,5,3,82.4414,79.9,3.6433
CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC,3.17,0.836,41.15,104.697945,,300.15,2,4,5,86.8054,59.59,3.8237
CC(C)OC(=O)OC(C)OC(=O)C1=C(CS[C@H]2N1C(=O)[C@H]2NC(=O)/C(=N\OC)/C3=CSC(=N3)N)COC,0.63,,,,,557.13,2,14,10,132.2531,180.97,0.827
CC(C)OC(=S)[S-].[Na+],0.53,,,,,157.98,0,3,1,36.184,9.23,-1.7528
CC(C)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl,4.8,0.00364,0,,,344.07,0,5,3,86.584,57.26,4.217
CC(C)OC1=C(C=C(C=C1)C2=NC(=NO2)C3=C4CC[C@@H](C4=CC=C3)NCCO)C#N,3.73,0.02,,,,404.18,2,7,7,111.7995,104.2,3.63168
CC(C)OC1=C(C=CC(=C1)C2=CC=CC3=C2OC(=CC3=O)N4CCOCC4)NC(=O)CN5CCOCC5,,,87.1,221.60853,,507.24,1,8,7,142.6047,93.48,3.3545
CC(C)OC1=C(SC2=C1C=C(C=C2)OC)C(=O)NC3=NN=N[N-]3.[Na+],1.78,,,,,355.07,1,7,5,85.2412,100.33,-0.9044
CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCCC5,4.75,,0.9947,2.53081521,,562.33,1,8,10,161.5037,92.29,5.0345
CC(C)OC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)O,2.56589,,,,,292.08,1,4,4,75.7646,63.6,3.0122
CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,3.7,0.01882,14.17,36.052731,,323.11,1,2,4,81.6032,38.33,4.7449
CC(C)OC1=CC=CC=C1N2CCN(CC2)CC3=CC(=CC=C3)C(=O)N4CCCCC4,4.16,0.011,,,277.4627729,421.27,0,4,6,125.8925,36.02,4.4221
CC(C)OC1=CC=CC=C1O,2.09,,,,,152.08,1,2,2,43.8708,29.46,2.1794
CC(C)OC1=CC=CC=C1OC(=O)NC,1.52,0.2159,6.899,17.5531257,,209.11,1,3,3,57.2897,47.56,2.192
CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3,4.41,,,,,280.11,0,3,3,83.684,39.44,4.2472
CC(C)Oc1cc(-c2cn3c(-c4ccc5n[nH]cc5c4F)c(C(F)(F)F)nc3cn2)ccc1F,6.02,0.0008,,,,473.13,1,5,4,114.1927,68.1,6.0238
CC(C)Oc1cc(N=c2[nH]c(N[C@@H](C)c3ccc(F)cn3)ncc2Cl)[nH]n1,4.09,0.069,,,,391.13,3,6,6,99.4051,103.87,3.513
CC(C)Oc1cc(N=c2[nH]c3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)[nH]n1,2.94,0.058,,,,415.16,3,7,6,103.0362,117,2.362
CC(C)Oc1cc(-n2cnc3ccc(=N[C@@H](C)c4ccc(F)cn4)[nH]c32)[nH]n1,3.64,0.06,,,,381.17,2,6,5,101.5034,96.77,3.0599
CC(C)Oc1cc(-n2cnc3ccc(=N[C@@H](CO)c4ccc(F)cn4)[nH]c32)[nH]n1,2.61,0.081,,,,397.17,3,7,6,102.9152,117,2.0323
CC(C)Oc1cc(-n2cnc3cnc(N[C@@H](C)c4ncc(F)cn4)nc32)[nH]n1,2.43,0.31,,,,383.16,2,9,6,98.5974,119.32,2.428
CC(C)Oc1cc2c(OC[C@@H]3CCC(O)=N3)nccc2cc1C(=N)O,1.78,0.29,,,,343.15,3,5,6,95.5453,108.02,3.40307
CC(C)OP(=O)(C)OC(C)C,1.03,0.9727,0,,,180.09,0,3,4,45.9725,35.53,2.6593
CC(C)OP(=O)(OC(C)C)F,1.17,,,,,184.07,0,3,4,41.1565,35.53,2.914
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1,4.21,0.006078,250.3,636.83829,,397.06,1,6,10,100.8155,64.63,3.7726
CC(C)OS(=O)(=O)C,0.92,,,,,138.04,0,3,2,31.0648,43.37,0.371
CC(C)S(=O)(=O)C[C@@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C,6.77,,6.3,16.02909,,581.18,1,4,8,152.3746,91.75,6.7695
CC(C)S(=O)(=O)C[C@H](C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.74,,4.1,10.43163,,539.13,1,4,8,138.5936,91.75,5.7433
CC(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.13,,20,50.886,,565.15,1,4,9,145.6436,91.75,6.1334
CC(C)S(=O)(=O)C[C@H](C1CCC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.52,,20,50.886,,579.16,1,4,9,150.2606,91.75,6.5235
CC(C)S(=O)(=O)N[C@H]1Cc2ccc(-c3ccc(F)nc3)cc2C1,2.68,0.092,,,,334.12,1,3,4,88.0185,59.06,2.6827
CC(C)S(=O)(=O)NC[C@H]1CC[C@H](N=C(O)Cn2ccc3cc(Cl)ccc32)CC1,3.3,0.004,,,,425.15,2,4,7,114.8163,83.69,4.1378
CC(C)SCC(O/N=C(\C(O)=N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(=N)[nH]1)c1cc(=O)c(O)cn1O,0.27,0.0021,,,,606.09,6,14,11,139.4431,240.19,0.94417
CC(C)SCC1=CC=CO1,3.96,,,,,156.06,0,2,3,45.139,13.14,2.9212
CC(C[N+](C)(C)C)OC(=O)C.[Cl-],0.88,,,,,195.1,0,2,3,44.1274,26.3,-2.3518
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CC(C1=CC=CC=C1)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O,3.71,,,,,290.13,2,2,3,88.2116,40.46,4.4521
CC(C1=CC=CC=C1)(C2=CC=CC=N2)OCCN(C)C.C(CC(=O)O)C(=O)O,3.61,,,,,388.2,2,5,9,106.1446,99.96,2.8591
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CC(C1=CC=CC=C1)NCCC(C2=CC=CC=C2)C3=CC=CC=C3.Cl,5.3,,,,,351.18,1,1,7,109.4517,12.03,5.9812
CC(C1=CC=CC=C1)NN.OS(=O)(=O)O,0.86,,,,,234.07,4,4,2,56.3575,112.65,0.5581
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CC(C1=CC2=C(C=C1)C3=C(N2)C=CC(=C3)Cl)C(=O)O,4.84,0.001,,,,273.06,2,1,2,76.8655,53.09,4.1626
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CC(CC1=CC=CC=C1)(C2=CC=CC=C2)NC(=O)CN.Cl,2.01,,,,,304.13,2,2,5,88.3851,55.12,2.6412
CC(CC1=CC=CC=C1)NC=O,1.19,,,,,163.1,1,1,4,48.8077,29.1,1.3636
CC(CC1=CC=CC=C1)NCC2=CC=CC=C2Cl.Cl,4.13,,,,,295.09,1,1,5,85.1477,12.03,4.4826
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CC(CC1C2=CC=CC=C2CCC3=CC=CC=C13)CN(C)C,5.42,,,,,293.21,0,1,4,94.47,3.24,4.5049
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CC(CCC=C(C)C)C=O,3.14,,,,,140.12,0,1,4,43.893,17.07,2.5678
CC(CCC=C(C)C)CC(=O)O,3.35,,,,,170.13,1,1,5,50.0818,37.3,2.8436
CC(CCC=C(C)C)CC(=O)OC,4.15,,,,,184.15,0,2,5,54.462,26.3,2.932
CC(CCC=C(C)C)CCOC=O,4.18,,,,,184.15,0,2,7,54.462,26.3,2.932
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CC(CCC=C(C)C)NC.Cl,2.4,,,,,177.13,1,1,4,54.4347,12.03,2.7625
CC(CCC=C(C)C)O,2.25,,,,,128.12,1,1,3,40.3458,20.23,2.1136
CC(CCC1=CC=C(C=C1)O)NCC(C2=CC=C(C=C2)O)O.Cl,2.88,,,,,337.14,4,4,7,94.2071,72.72,3.1639
CC(CCC1=CC=C(C=C1)O)NCCC2=CC(=C(C=C2)O)O,3.01,,,,,301.17,4,4,7,87.3681,72.72,2.9568
CC(CCC1=CC=CC=C1)CC=O,2.81386,,,,,176.12,0,1,5,54.608,17.07,2.8443
CC(CCC1=CC=CC=C1)CCO,4.04,,,,,178.14,1,1,5,55.6298,20.23,2.6377
CC(CCC1=CC=CC=C1)NC(C)C(C2=CC=C(C=C2)O)O,3.14,,,,,299.19,3,3,7,89.8893,52.49,3.425
CC(CCC1=CC2=C(C=C1)OCO2)NN.Cl,2,,,,,244.1,2,4,4,64.9191,56.51,1.6215
CC(CCCC(C)(C)O)C=C,3.06,,,,,156.15,1,1,5,49.5098,20.23,2.7497
CC(CCCC(C)(C)O)CC(OC)OC,2.62,,,,,218.19,1,3,8,61.7358,38.69,2.5727
CC(CCCC(C)(C)O)CC=O,3.06,,,,,172.15,1,2,6,49.9938,37.3,2.1527
CC(CCCC(C)(C)O)CCO,2.91,,,,,174.16,2,2,6,51.0156,40.46,1.9461
CC(CCCC(C)(C)O)N.Cl,0.65,,,,,181.12,2,2,4,51.0462,46.25,1.6966
CC(CCCC(C)(C)OC)CC=O,3.78,,,,,186.16,0,2,7,54.784,26.3,2.8068
CC(CCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C)O,0.68,,,,,280.15,1,7,5,75.7468,82.05,-0.0152
CC(CCCN)CN,0.11,,,,,116.13,2,2,4,36.5068,52.04,0.3201
CC(CCCNC1=C2C(=CC(=C1)OC)C=CC=N2)N,3.23,,,,,259.17,2,4,6,79.6681,60.17,2.7827
CC(CCl)Cl,1.99,0.5441,57.19,145.508517,,111.98,0,0,1,26.035,0,1.8525
CC(CCNCC12CC3CC(CC(C3)C1)C2)N=c1c(F)c[nH]c2cc(Cl)ccc12,6.02,,8.9,22.64427,,415.22,2,2,6,116.3834,40.18,5.4457
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CC(CCO)O,-0.5,,,,,90.07,2,2,2,23.3836,40.46,-0.2504
CC(CCO)OC,0.28,,,,,104.08,1,2,3,28.1738,29.46,0.4037
CC(CCOC(=O)C(=C)C)OC(=O)C(=C)C,2.3,,,,,226.12,0,4,6,60.758,52.6,2.0036
CC(CCOC(=O)C)CC(C)(C)C,4.07,,,,,186.16,0,2,4,54.486,26.3,3.0119
CC(CCOC(=O)C=C)OC(=O)C=C,1.2732,,,,,198.09,0,4,6,51.524,52.6,1.2234
CC(CN(C)C)C(C)(CC1=CC=C(C=C1)Cl)O.Cl,2.78,,,,,291.12,1,2,5,80.7458,23.47,3.253
CC(CN(C)C)Cl.Cl,1.41,,,,,157.04,0,1,2,41.117,3.24,1.5971
CC(CN(C1=C(C=C(C(=C1I)N)I)I)C(=O)C)C(=O)O,1.84,,,,,613.81,2,3,4,103.8322,83.63,3.1562
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CC(CN(CCCN(C)C)CCCN(C)C)O,1.52,,,,,245.25,1,4,10,74.4628,29.95,0.5726
CC(CN(CCN(CC(C)O)CC(C)O)CC(C)O)O,0.26,,0,,,292.24,4,6,11,79.6032,87.4,-0.8864
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CC(CN)O,-0.96,,,,,75.07,2,2,1,20.7352,46.25,-0.6741
CC(CN/C=C/1\C=CC=CC1=O)N/C=C/2\C=CC=CC2=O,3.07,,59.17,150.546231,,282.14,2,4,5,83.3404,58.2,1.7121
CC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O,-0.77,,,,,238.11,1,7,2,61.8958,82.05,-1.1855
CC(CN1C2=CC=CC=C2S(=O)(=O)C3=CC=CC=C31)CN(C)C.Cl,2.51,,,,,366.12,0,4,4,100.3078,40.62,3.5904
CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F)CN(C)C.C(=CC(=O)O)C(=O)O,4.57,,,,,482.15,2,5,6,121.1446,81.08,5.2176
CC(CN1C2=CC=CC=C2SC3=C1C=C(C=C3)S(=O)(=O)N(C)C)N(C)C,3.29,,,,,391.14,0,5,5,108.0348,43.86,3.4897
CC(CN1C2=CC=CC=C2SC3=C1N=CC=C3)N(C)C.Cl,2.45,,,,,321.11,0,4,3,92.205,19.37,4.0562
CC(CN1CCN(CCN(CCN(CC1)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])O.[Gd+3],-0.49,,,,,559.13,1,11,8,92.4618,153.58,-6.1615
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CC(CO)C1=CC=CC=C1,2.16,,,,,136.09,1,1,2,41.9428,20.23,1.7824
CC(CO)O,-0.92,,,,,76.05,2,2,1,18.7666,40.46,-0.6405
CC(CO)OC1=CC=CC=C1,1.61,,,,,152.08,1,2,3,43.6178,29.46,1.4462
CC(COC(=O)C(=C)C)O,0.97,,,,,144.08,1,3,3,37.4538,46.53,0.4865
CC(COC(=O)C)OC(=O)C,0.89,,,,,160.07,0,4,3,37.861,52.6,0.5011
CC(COC(=O)C1=CC=CC=C1)OC(=O)C2=CC=CC=C2,3.25,,,,,284.1,0,4,5,78.044,52.6,3.0889
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CC(COC)OC(=O)C,0.56,,,,,132.08,0,3,3,33.104,35.53,0.5844
CC(COC1=CC=C(C=C1)C(C)(C)C)OS(=O)OCCCl,4.21,,,,,334.1,0,4,8,85.9984,44.76,3.6021
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CC(F)(F)COc1ncncc1CN=c1[nH]cc(C#N)c(=N[C@@H]2CC[C@H](O)C(C)(C)C2)[nH]1,3.14,0.16,,,,447.22,3,7,6,110.2632,135.33,1.97968
CC(N=C(O)c1ccc(C(F)(F)F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCC(F)(F)CC1.Cl,3.56,0.12,,,,634.13,1,7,6,139.8106,103.92,4.5568
CC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(c3ccnc4ccc(F)cc34)C[C@@H]12,5.59,0.01,,,,408.14,1,2,4,112.5262,41.99,5.5854
CC(Nc1cccc(Cl)c1F)c1cc(C(O)=NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.79,0.033,,,,516.21,2,8,8,140.5285,94.7,3.3629
CC(O)(Cc1ncc(CC2(C(F)(F)F)CC2)[nH]1)c1ccc(-n2cccn2)cc1,3.93,0.032,,,,390.17,2,4,6,96.8525,66.73,3.9306
CC(O)=N[C@@H](C)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CS)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CC(C)C)C(O)=N[C@H](C(O)=N[C@@H](CC(=N)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CS)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=NCC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(O)=N[C@H](C(O)=N[C@@H](CS)C(=O)O)[C@@H](C)O)C(C)C,,0.646,,,,2035.94,28,27,56,549.1581,795.06,7.90934
CC(O)=N[C@@H]1C[C@H](NC(C)(C)C)CC[C@@H]1N1CC[C@H](Nc2ncnc3cc(C(C)(C)C)nn23)C1=O,2.25,0.71,,,,484.33,3,8,5,137.0642,120.04,3.0888
CC(O)=NC(O)=NCc1ccccc1,1.03,0.77,,,,192.09,2,1,2,55.9476,65.18,2.077
CC(O)=NC[C@H]1CN(c2cc(F)c(N3CC[Si](C)(C)CC3)c(F)c2)C(=O)O1,,0.004,,,,397.16,1,4,4,103.8868,65.37,3.7948
CC(O)=NC[C@H]1CN(c2ccc(N3CC[Si](C)(C)CC3)c(F)c2)C(=O)O1,,0.0567,,,,379.17,1,4,4,103.9288,65.37,3.6557
CC(O)=Nc1cc(-c2[nH]c3cccnc3c2-c2cccc(C(F)F)n2)ccn1,4.58,0.09,,,,379.12,2,4,4,102.9105,87.05,5.2324
CC(O)=Nc1cc(-c2c(-c3ccc(F)cc3)nc(S(C)=O)n2C)ccn1,2.98,0.74675,,,,372.11,1,5,4,99.5632,80.37,3.6335
CC(O)=Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CC4CC4C3)c2)n(C(C)C)n1,5.61,0.009,,,,509.2,1,5,6,141.3993,73.96,6.2641
CC(O)=Nc1cc(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)n(C(C)C)n1,5.54,0.076,,,,512.21,1,6,6,141.4483,86.85,6.1933
CC(O)=Nc1cc(Nc2cc(N=c3ccn(C)[nH]3)n3ncc(C#N)c3n2)ccc1C,3.09,0.12,,,,401.17,3,8,4,112.5482,131.68,3.1599
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c(F)cc1C,3.32,0.13,,,,379.16,3,7,5,104.1642,110.63,3.9743
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c(F)cc1C1CC1,3.89,0.096,,,,405.17,3,7,6,111.4022,110.63,4.54328
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C,3.19,0.09,,,,361.17,3,7,5,104.2062,110.63,3.8352
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C(C)C,4,0.04,,,,389.2,3,7,6,113.5582,110.63,4.65018
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C1CC1,3.75,0.02,,,,387.18,3,7,6,111.4442,110.63,4.40418
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1Cl,3.53,0.03,,,,381.11,3,7,5,104.4792,110.63,4.18018
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCCN(C)C,3.27,0.22,,,,461.27,3,9,10,135.9102,117.11,3.91468
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN,2.27,0.39,,,,419.22,4,9,8,121.7936,139.89,2.92168
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN(C)C,2.88,0.26,,,,447.25,3,9,9,131.2932,117.11,3.52458
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN1CC(F)(F)C1,3.26,0.02,,,,495.23,3,9,9,134.1262,117.11,3.91388
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN1CCOCC1,2.65,0.18,,,,489.26,3,10,9,139.9982,126.34,3.29518
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CC[C@H](N(C)C)C1,3.02,0.29,,,,459.25,3,9,7,133.7742,117.11,3.66708
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCC[C@@H](N(C)C)C1,3.41,0.11,,,,473.27,3,9,7,138.3912,117.11,4.05718
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCN(C)CC1,2.63,0.18,,,,445.23,3,9,6,129.1792,117.11,3.27858
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1NCCCO,2.67,0.07,,,,420.2,5,9,9,119.6617,142.89,3.32108
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cnc1C,2.58,0.15,,,,362.16,3,8,5,102.0012,123.52,3.2302
CC(O)=Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ncc1C,2.58,0.12,,,,362.16,3,8,5,102.0012,123.52,3.2302
CC(O)=Nc1cc(Nc2cc(NC3CCC3)n3ncc(C#N)c3n2)c(F)cc1C,3.71,0.043,,,,393.17,3,7,5,108.7812,110.63,4.3644
CC(O)=Nc1cc(Nc2cc(NC3CCC3)n3ncc(C#N)c3n2)ccc1C,3.58,0.024,,,,375.18,3,7,5,108.8232,110.63,4.2253
CC(O)=Nc1cc(Nc2cc(Nc3cn(C)cn3)n3ncc(C#N)c3n2)ccc1C,3.09,0.21,,,,401.17,3,9,5,114.0522,128.45,3.738
CC(O)=Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)c(F)cc1C,2.56,0.26,,,,395.15,3,8,5,105.7492,119.86,3.2107
CC(O)=Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)c(F)cc1C1CC1,3.13,0.21,,,,421.17,3,8,6,112.9872,119.86,3.77968
CC(O)=Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)ccc1C,2.42,0.28,,,,377.16,3,8,5,105.7912,119.86,3.0716
CC(O)=Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)ccc1C1CC1,2.99,0.2,,,,403.18,3,8,6,113.0292,119.86,3.64058
CC(O)=Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)ccc1Cl,2.77,0.12,,,,397.11,3,8,5,106.0642,119.86,3.41658
CC(O)=Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.65,,6.1,15.52023,,448.16,2,5,6,117.4886,74.52,4.2964
CC(O)=Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2,3.13,,9.3,23.66199,,432.19,2,5,6,112.4366,74.52,3.7821
CC(O)=Nc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1,3.15,0.09,,,,327.07,2,5,4,90.0517,97.8,3.7954
CC(O)=Nc1ccc2ccn(-c3cc(NC4COC4)n4ncc(C#N)c4n3)c2c1,2.31,0.124,,,,387.14,2,8,4,108.1625,112.76,2.96348
CC(O)=Nc1ccc2ccn(-c3cc(NCCCCO)n4ncc(C#N)c4n3)c2c1,2.69,0.041,,,,403.18,3,8,7,114.7423,123.76,3.33718
CC(O)=Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1,2.87,0.1,,,,416.21,2,8,7,121.5935,106.77,3.51638
CC(O)=Nc1ccc2ccn(-c3cc(NCCCN4CCCC4)n4ncc(C#N)c4n3)c2c1,3.4,0.067,,,,442.22,2,8,7,128.7135,106.77,4.05058
CC(O)=Nc1ccc2ccn(-c3cc(NCCN4CCCC4)n4ncc(C#N)c4n3)c2c1,3.01,0.056,,,,428.21,2,8,6,124.0965,106.77,3.66048
CC(O)=Nc1ccc2ccn(-c3cc(NCCN4CCOCC4)n4ncc(C#N)c4n3)c2c1,2.25,0.11,,,,444.2,2,9,6,125.6815,116,2.89688
CC(O)=Nc1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1,2.88,0.05,,,,347.15,3,7,5,99.4692,110.63,3.52678
CC(O)=Nc1ccccc1C(=O)N1CCCC[C@H]1c1cc2nc(C)c(C)c(=O)n2[nH]1,2.97,0.17,,,,407.2,2,5,3,114.755,103.06,3.61474
CC(O)=Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.51,,2.5,6.36075,,430.17,2,5,6,117.5306,74.52,4.1573
CC(O)=Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2,2.99,,11,27.9873,,414.2,2,5,6,112.4786,74.52,3.643
CC(O)=Nc1cccnc1Nc1ncnc2ccc(-c3cccc(N4CCOCC4)c3)cc12,4.23,0.009,,,,440.2,2,7,5,130.9235,95.76,4.8799
CC(O)=Nc1nc(C(C)C)c(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)s1,6.35,0.003,,,,529.17,1,6,6,145.0393,81.92,6.9958
CC(O)=Nc1nc(C)c(-c2cc3c(c(NS(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1,3.2,0.01,3.4,8.65062,,448.12,2,6,6,118.2108,111.96,3.85222
CC(O)=Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1,3.23,0.12,0.4,1.01772,,433.11,1,6,5,112.8541,99.93,3.88422
CC(O)=NCc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1,3.05,0.133,,,,437.13,2,6,4,119.9457,113.93,3.8948
CC(O)=NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(O)cccc32)c1,3.94,,,,,490.05,3,7,7,126.5211,116.81,4.7823
CC(O)=NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,1.77,0.044,,,,400.03,4,7,6,88.6117,128.16,2.4166
CC(O)=NOCCc1ccccc1,1.3,0.64,,,,179.09,1,2,4,51.8358,41.82,2.1371
CC(O)=NS(=O)(=O)c1cccc(-n2c(/C=C/c3ccc(C#N)cc3)nc3ccccc3c2=O)c1,3.25,0.008,,,,470.1,1,6,5,130.3486,125.41,4.09288
CC(O/N=C(\C(O)=N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1[nH]c(=N)sc1Cl)c1cc(=O)c(O)cn1O,-0.19,0.002,,,,566.03,6,13,8,122.5331,240.19,0.47587
CC(O/N=C(\C(O)=N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(=N)[nH]1)c1cc(=O)c(O)cn1O,-0.85,0.0041,,,,532.07,6,13,8,117.5231,240.19,-0.17753
CC(O/N=C(\C(O)=N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1nc(=N)s[nH]1)c1cc(=O)c(O)cn1O,-1.45,0.0037,,,,533.06,6,14,8,115.3181,253.08,-0.78253
CC(OC(=O)C)OC(=O)C,0.64,,,,,146.06,0,4,2,32.994,52.6,0.4586
CC(OC)(OC)OC,0.8,,,,,120.08,0,3,3,29.432,27.69,0.5993
CC(OC)OC,0.39,,,,,90.07,0,2,2,23.48,18.46,0.6252
CC/C(=C(/CC)\C1=CC=C(C=C1)OC(=O)CC)/C2=CC=C(C=C2)OC(=O)CC,5.57,,,,,380.2,0,4,8,112.132,52.6,6.0482
CC/C(=C(/CC)\C1=CC=C(C=C1)OP(=O)(O)O)/C2=CC=C(C=C2)OP(=O)(O)O,2.73,,,,,428.08,4,4,8,105.6242,133.52,4.3604
CC/C(=C(\C1=CC=C(C=C1)/C=C/C(=O)O)/C2=CC=C(C=C2)O)/C3=CC=CC=C3,,,54.95,139.809285,,370.16,2,2,6,113.8676,57.53,5.8591
CC/C(=C/CCC(C)(C=C)O)/C,3.28,,,,,168.15,1,1,5,54.1028,20.23,3.0599
CC/C(=C\C(=N/O)\C(=O)N)/C(C)[N+](=O)[O-],0.11,3.07E-06,21.2,53.93916,,215.09,2,5,5,53.2463,118.82,0.3035
CC/C(=N/O[Si](O/N=C(/CC)\C)(O/N=C(/CC)\C)C)/C,3.64,,,,,301.18,0,6,9,85.073,64.77,3.9626
CC/C=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)OCOC(=O)C(C)(C)C.Cl,1.48,,,,,603.12,3,12,9,146.1325,193.24,1.7798
CC/C=C/1\C2=CC=CC=C2C(=O)O1,1.68,,,,,174.07,0,2,1,50.1255,26.3,2.6079
CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)OCC,7.01,,,,,306.26,0,2,14,95.897,26.3,6.139
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O,7.98,,,,,328.24,1,1,14,105.0858,37.3,6.5489
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,7.11,,,,,302.22,1,1,13,95.9458,37.3,5.9927
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)O,6.46,,,,,278.22,1,1,13,86.8998,37.3,5.6605
CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)OC,6.29,,,,,292.24,0,2,13,91.28,26.3,5.7489
CC/C=C\CC/C=C/C(OCC)OCC,4.42,,,,,212.18,0,2,9,64.845,18.46,3.6881
CC/C=C\CC/C=C/CO,3.01,,,,,140.12,1,1,5,44.8908,20.23,2.2813
CC/C=C\CC1=C(CCC1=O)C,2.84,,,,,164.12,0,1,3,50.989,17.07,3.0221
CC/C=C\CCCCC=O,3.18928,,,,,140.12,0,1,6,43.963,17.07,2.7119
CC/C=C\CCCCCO,3.13,,,,,142.14,1,1,6,44.9848,20.23,2.5053
CC/C=C\CCCCO,2.32,,,,,128.12,1,1,5,40.3678,20.23,2.1152
CC/C=C\CCOC(=O)/C(=C/C)/C,3.56,,,,,182.13,0,2,5,54.438,26.3,2.8521
CC/C=C\CCOC(=O)C,2.58,,,,,142.1,0,2,4,40.681,26.3,1.9058
CC/C=C\CCOC(=O)C(C)C,3.54,,,,,170.13,0,2,5,49.845,26.3,2.5419
CC/C=C\CCOC(=O)C(C)CC,3.99769,,,,,184.15,0,2,6,54.462,26.3,2.932
CC/C=C\CCOC(=O)C1=CC=CC=C1,3.35,,,,,204.12,0,2,5,60.7725,26.3,3.1997
CC/C=C\CCOC(=O)C1=CC=CC=C1O,2.83,,,,,220.11,1,3,5,62.4373,46.53,2.9053
CC/C=C\CCOC(=O)CC,2.9,,,,,156.12,0,2,5,45.298,26.3,2.2959
CC/C=C\CCOC(=O)CC(C)C,4.00156,,,,,184.15,0,2,6,54.462,26.3,2.932
CC/C=C\CCOC(C)OCC,2.59,,,,,172.15,0,2,7,51.088,18.46,2.7418
CC[C@@]1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2,1.69,,1.4,3.56202,,218.11,1,2,2,59.7127,49.41,1.4735
CC[C@@]1(C[C@@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C=O)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O,4.05,0.4,,,1.921791444,824.4,3,12,8,220.5683,171.17,3.5175
CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC)O.OS(=O)(=O)O,3.95,,,,,908.39,5,14,7,234.6057,228.7,3.3381
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=C(C5=CC=CC=C5N=C4C3=C2)/C=N/OC(C)(C)C)O,2.05,,,,,447.18,1,8,3,122.9568,103.01,3.2286
CC[C@@]1(C2=C(COC1=O)C(=O)N3CC4=CC5=C(C=CC=C5[N+](=O)[O-])N=C4C3=C2)O,1.91,,,,,393.1,1,8,2,101.1792,124.56,1.9878
CC[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CCCC[C@H]34)C)O,4.9,,,,,288.25,1,1,1,86.9438,20.23,5.0903
CC[C@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=CC(=C(C=C45)[C@]6(C[C@@H]7C[C@H](CN(C7)CC8=C6NC9=CC=CC=C89)C(C)(F)F)C(=O)OC)OC)C,4.65,0.328,,,18.67329336,816.39,2,11,7,214.4315,133.87,5.0787
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4[C@](C2)(C(=O)OC)O,2.73,,,,,354.19,1,5,2,98.7398,54.7,2.9525
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC,4.65,0.02,0.000936,0.002381465,,350.2,0,4,3,102.82,34.47,4.1483
CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=O)C2,3.68,,,,,294.17,0,3,1,87.1575,25.24,3.7746
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CC[C@@H](N=C(O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(Cl)c(Cl)c1,3.8,0.025,,,,437.14,3,5,6,115.8743,93.87,3.9995
CC[C@@H](N=C(O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(F)c(F)c1,2.77,0.226,,,,405.2,3,5,6,105.7703,93.87,2.9709
CC[C@@H](N=C(O)N1CCc2cnc(N[C@@H](C)CO)nc2C1)c1ccc(OC)c(Cl)c1,3.15,0.081,,,,433.19,3,6,7,117.4163,103.1,3.3547
CC[C@@H](N=c1[nH]ccn(-c2cc(C(O)=NC3CC3)ccc2C)c1=O)c1ccccc1,4,0.13,,,,402.21,2,4,6,118.3515,82.74,3.99302
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CC[C@@H](NC(=O)c1ccc(C#N)cc1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12,4.59,0.034,,,,420.18,1,4,5,111.0922,70.71,4.59188
CC[C@@H](NC(=O)c1ccc(C#N)cc1)C1[C@H]2CC(n3cnc4ccc(C#N)cc43)C[C@@H]12,4.19,0.031,,,,409.19,1,5,5,115.8912,94.5,4.18536
CC[C@@H](NC(=O)c1ccc(C#N)cc1)C1[C@H]2CC(n3cnc4ccc(Cl)cc43)C[C@@H]12,4.97,0.015,,,,418.16,1,4,5,116.1862,70.71,4.96708
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CC[C@H]1CC[C@@H]([C@@H](N1)C2=CC=CC=C2)NCC3=CC4=C(C=C3OC)[C@H]5C[C@H]5C(=O)N4C,4.82,,,,,419.26,2,4,6,123.5114,53.6,4.1366
CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC/C=C/c2cnc3ccccc3c2)C[C@@H](C)N=C(O)[C@H](C)[C@@H](O)[C@]1(C)O,None,0.4,,,,1132.55,7,18,18,305.1819,273.06,6.9302
CC[Ge](CC)(CC)Cl,5.1,,,,,196.01,0,0,3,43.05,0,3.2304
CC[Hg]SC1=CC=CC=C1C(=O)[O-].[Na+],4.91,0.03,,,,405.99,0,3,4,47.1105,40.13,-1.4181
CC[N+](C)(C)CC1=CC=CC=C1Br.CC1=CC=C(C=C1)S(=O)(=O)[O-],2.6,,,,,413.07,0,3,4,99.6376,57.2,3.94452
CC[N+](C)(CC)CC.[Cl-],0.79,,,,,151.11,0,0,3,37.8074,0,-1.5033
CC[N+](C)(CC)CCOC(=O)C1C2=CC=CC=C2OC3=CC=CC=C13.[Br-],3.13,,,,,419.11,0,3,6,97.8934,35.53,0.9578
CC[N+](CC)(CC)CC1=CC=CC=C1.[Cl-],2.61,,,,,227.14,0,0,5,62.0294,0,0.0671
CC[N+](CC)(CC)CCC(C1CCCCC1)(C2=CC=CC=C2)O.[Cl-],5.57,,,,,353.25,1,1,8,98.2812,20.23,1.7251
CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C2CCCC2.[Br-],5.23,,,,,403.21,0,2,9,95.1154,26.3,1.4067
CC[N+](CC)(CC)CCOC1=C(C(=CC=C1)OCC[N+](CC)(CC)CC)OCC[N+](CC)(CC)CC.[I-].[I-].[I-],4.96,,,,,891.18,0,3,21,153.1782,27.69,-3.5355
CC[N+](CC)(CC)CCOC1=CC=C(C=C1)/C=C/C2=CC=CC=C2.[I-],5.31,,,,,451.14,0,1,9,104.0574,9.23,2.1163
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)CC1=CC=CC=C1Cl)CC2=CC=CC=C2Cl.[Cl-].[Cl-],4.17,,,,,606.21,2,2,14,148.7502,58.2,-1.3528
CC[N+]1(CCC(=C(C2=CC=CC=C2)C3=CC=CC=C3)C1C)CC.[Br-],5.2,,,,,385.14,0,0,4,99.1944,0,2.1413
CC[N+]1(CCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)CC.[Br-],3.41,,,,,433.13,1,3,6,101.4562,46.53,0.0986
CC[N+]1(CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O)C.[Br-],3.61,,,,,433.13,1,3,5,101.4562,46.53,0.0986
CC[N+]1(CCCC1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,394.05,0,4,3,69.002,82.38,2.306
CC[N+]1(CCCCC1)CCOC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O.[Br-],3.64,,,,,447.14,1,3,7,106.0952,46.53,0.4903
CC[N+]1=C2C=C(C=CC2=C3C=CC(=CC3=C1C4=CC=CC=C4)N)N.[Br-],3.12,,,,,393.08,2,2,2,101.5838,55.92,1.1358
CC[NH+]=C1C=CC(=C(C2=CC=C(C=C2)N(CC)CC)C3=CC=C(C=C3)N(CC)CC)C4=CC=CC=C14.[Cl-],6.55,1.56E-08,3.21,8.167203,,513.29,1,2,9,157.1167,20.45,2.8015
CC[S+](C)CC.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,384.99,0,4,4,67.6796,82.38,2.3336
CC[S+](CC)CC.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,399.01,0,4,5,72.2966,82.38,2.7237
CC[Si](CC)(CC)c1ccc(N2[C@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](N=C(O)OC)C(C)C)cc3)CC[C@H]2c2ccc(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](N=C(O)OC)C(C)C)cc2)cc1,,0.0001,,,,951.53,4,9,17,271.479,185.7,8.5139
CC[Si](OC(=O)C)(OC(=O)C)OC(=O)C,1.14,,,,,234.06,0,6,4,51.533,78.9,0.6345
CC[Sn](CC)(CC)Br,5.81,,,,,285.94,0,0,3,46.124,0,3.3865
CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O,3.29,,,,,372.08,1,3,4,98.6696,71.44,4.0316
CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O,3.42,0.069,2,5.0886,,356.09,1,2,4,97.8922,54.37,4.3655
CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)SC)C=CC(=C2)F)CC(=O)O,3.82,,,,,340.09,1,2,4,97.3408,37.3,5.35
CC=C(C)C(=O)C,1.08,,,,,98.07,0,1,1,30.112,17.07,1.5416
CC=C1CC2CC1C=C2,3.82,,,,,120.09,0,0,0,39.111,0,2.5287
CC=CC(=O)C1=C(C=CCC1(C)C)C,3.49,,,,,190.14,0,1,2,60.059,17.07,3.4342
CC=CC=NNC(=O)C1=CC=NC=C1,1.53,,,,,189.09,1,3,3,55.0092,54.35,1.3733
CC=CC1=CC(=C(C=C1)OC(=O)C)OC,3.09975,,,,,206.09,0,3,3,59.011,35.53,2.6536
CC=CC1=CC(=C(C=C1)OC)OC,2.41,,,,,178.1,0,2,3,54.254,18.46,2.7369
CC=CC1=CC2=C(C=C1)OCO2,2.04,,,,,162.07,0,2,1,47.273,18.46,2.4484
CC1([C@@H]([C@@H]1C(=O)OCC2=COC(=C2)CC3=CC=CC=C3)/C=C/4\CCSC4=O)C,5.37,,,,,396.14,0,5,6,108.678,56.51,4.7757
CC1([C@@H]([C@H]1C(=O)OCC2=C(C(=CC(=C2F)F)F)F)C=C(Cl)Cl)C,5.46,,,,,370.02,0,2,4,76.62,26.3,4.8774
CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C,0.25,0.62,3,7.6329,3.789934864,233.04,1,4,1,49.6736,91.75,-0.795
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N)C(=O)O)C,-1.38,,,,,216.06,2,4,1,51.7032,83.63,-0.5394
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)O)C,1.1,0.9,,,,325.15,1,4,3,86.0488,73.21,1.4062
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N=CN3CCCCCC3)C(=O)OCOC(=O)C(C)(C)C)C.Cl,3.6,,,,,475.19,0,7,5,122.167,88.51,2.8334
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)N3C(=O)C(NC3(C)C)C4=CC=CC=C4)C(=O)[O-])C.[K+],1.97,,,,,427.1,1,6,3,98.1307,92.78,-2.9196
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C,0.87,0.85,3,7.6329,1.603701826,365.1,4,6,4,90.6937,132.96,0.0237
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)NC(=O)[C@@H](CC(=O)NC)N)C(=O)O)C,-0.95883,,,,,493.16,6,8,8,121.3081,191.16,-1.3554
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C,1.35,0.85,,,1.322707854,349.11,3,5,4,89.0289,112.73,0.3181
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)O)C.O.O.O,0.951661,,,,,403.14,3,5,4,99.8703,207.23,-2.156
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C,0.67,,,,,463.18,2,8,6,117.8991,128.03,1.3235
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N=C)C(=O)[O-])C.[Na+],1.4,,,,,383.09,1,6,5,91.7617,101.9,-3.2707
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)NC(=O)N4CCN(C4=O)S(=O)(=O)C)C(=O)O)C,-0.19,0.7,,,1.159274194,539.11,3,8,6,127.025,173.5,-0.2338
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC5=C(CCC5)C=C4)C(=O)O)C,3.77,,,,,494.15,2,6,6,128.9435,113.01,2.4962
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)N)C(=O)OC4C5=CC=CC=C5C(=O)O4)C.Cl,1.23,,,,,517.11,2,8,5,129.3316,128.03,2.0677
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C3(CCCCC3)N)C(=O)O)C,1.31,,,,,341.14,3,5,3,85.6619,112.73,0.2797
CC1([C@@H]2[C@H]1[C@H](N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)NC(C)(C)C)C(=O)NC(CC3CCC3)C(=O)C(=O)N)C,1.78,0.25,,,,519.34,4,5,8,139.0155,150.7,1.7112
CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)C#N)N3CCCC3=O)O)C,2.31,,,,,286.13,1,4,1,75.5588,73.56,1.75368
CC1([C@H]([C@H]1C(=O)O[C@H](C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C=C(Br)Br)C,6.2,0.01,,,,502.97,0,4,6,114.102,59.32,6.49018
CC1(C(=C)N(C2=CC=CC=C21)C)C,3.39553,,,,,173.12,0,1,0,57.011,3.24,2.9277
CC1(C(=O)C(C1=O)(C)C)C,1.32,,,,,140.08,0,2,0,37.576,34.14,1.1906
CC1(C(=O)C=C(O1)C(=O)O)C2=CC=CC=C2,2.71,,,,,218.06,1,3,2,55.6048,63.6,1.4696
CC1(C(=O)N(C(=O)N1)C2=CC(=C(C=C2)[N+](=O)[O-])C(F)(F)F)C,3.11,0.167,0,,,317.06,1,4,2,68.1951,92.55,2.4484
CC1(C(=O)N(C(=O)N1Br)Br)C,1.94,,,,,283.88,0,2,0,46.014,40.62,1.649
CC1(C(=O)N(C(=O)N1Br)Cl)C,1.93,,,,,239.93,0,2,0,42.94,40.62,1.4929
CC1(C(=O)N(C(=O)N1Cl)Br)C,1.93,,,,,239.93,0,2,0,42.94,40.62,1.4929
CC1(C(=O)N(C(=O)N1Cl)Cl)C,1.72,,,,,195.98,0,2,0,39.866,40.62,1.3368
CC1(C(=O)N(C(=O)N1CO)CO)C,-0.69,,,,,188.08,2,4,2,42.3316,81.08,-1.0712
CC1(C(=O)N(C(=O)O1)C)C,0.24,0.89,,,,143.06,0,3,0,33.33,46.61,0.3736
CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C,3.1,0.5936,18.34,46.662462,,285,0,3,2,69.031,46.61,3.4213
CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,4.65,0.0097,16.4,41.72652,,374.13,1,5,5,103.7017,67.87,4.7
CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)NC)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C,4.16,0.025,,,1.863857374,464.09,1,4,3,112.5912,76.44,3.99248
CC1(C(=O)N(C2=C(O1)C=CC(=N2)NC3=NC(=NC=C3F)NC4=CC(=C(C(=C4)OC)OC)OC)COP(=O)(O)O)C,3.09,0.015,,,110.390109,580.15,4,12,10,139.0795,186.72,3.0945
CC1(C(=O)NC(=O)N(C1=O)C)C2=CCCCC2,1.98,0.53,0,,2.665230669,236.12,1,3,1,60.9667,66.48,1.2013
CC1(C(=O)NC(=O)N1)C,-0.48,,,,,128.06,2,2,0,30.7534,58.2,-0.3956
CC1(C(=O)NC(=O)N1CO)C,-0.02,0.921,13.1,33.33033,,158.07,2,3,1,36.5425,69.64,-0.7334
CC1(C(=O)NC(=O)NC1=O)C,-0.44,,,,,156.05,2,3,0,35.4624,75.27,-0.6214
CC1(C(=O)NC(=O)O1)C,-0.66,,,,,129.04,1,3,0,28.7027,55.4,0.0314
CC1(C(C(C1O)(C)C)O)C,1.63,,,,,144.12,2,2,0,39.5756,40.46,0.7742
CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,5.7,0.00458,19.7,50.12271,,349.17,0,4,5,98.456,59.32,5.26898
CC1(C(N2C(S1(=O)=O)CC2=O)C(=O)OCOC(=O)C(C)(C)C)C,1.56,,,,,347.1,0,7,3,78.5438,107.05,0.2104
CC1(C)[C@H](N=C(O)/C(=N\OC(c2cc(=O)c(O)cn2O)C2CC2)c2csc(=N)[nH]2)C(=O)N1OS(=O)(=O)O,-0.46,0.0039,,,,558.08,6,13,9,124.5731,240.19,0.21257
CC1(C)[C@H](N=C(O)/C(=N\OC(CO)c2cc(=O)c(O)cn2O)c2csc(=N)[nH]2)C(=O)N1OS(=O)(=O)O,-1.88,0.0059,,,,548.06,7,14,9,118.9349,260.42,-1.20513
CC1(C)[C@H](N=C(O)/C(=N\OC(CS(C)(=O)=O)c2cc(=O)c(O)cn2O)c2csc(=N)[nH]2)C(=O)N1OS(=O)(=O)O,-1.82,0.0064,,,,610.05,6,15,10,131.5599,274.33,-1.15283
CC1(C)[C@H](N=C(O)/C(=N\OCc2cc(=O)c(O)cn2O)c2csc(=N)[nH]2)C(=O)N1OS(=O)(=O)O,-1.41,0.0047,,,,518.05,6,13,8,112.8121,240.19,-0.73853
CC1(C)[C@H]2CC=C(CN3CCC(N=C(O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)[C@@H]1C2,6.3,0.001,,,,489.22,2,2,4,117.6725,47.86,6.5069
CC1(C)[C@H]2CC=C(CN3CCC(N=c4nc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[nH]s4)CC3)[C@@H]1C2,7.11,0.003,,,,530.19,1,4,4,125.0077,44.28,6.5333
CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6sc(=N)[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1,7.63,0.011,,,,510.33,3,3,1,144.9142,76.94,7.45567
CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1,7.08,0.008,,,,518.11,3,4,4,128.5946,79.04,7.0836
CC1(C)Cc2c(c(C(O)=Nc3cc(C(F)(F)F)ccc3F)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1,7.22,0.0004,,,,536.1,3,4,4,129.4252,82.53,7.6067
CC1(C)Cc2c(c(C(O)=Nc3cc(C(F)F)ccc3F)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1,7.14,0.0018,,,,518.11,3,4,5,129.3802,82.53,7.5255
CC1(C)Cc2c(c(C(O)=Nc3ccc(C(F)(F)F)cn3)cc3[nH]c(Nc4c(Cl)cccc4Cl)nc23)O1,6.99,0.0004,,,,535.08,3,5,4,132.3142,95.42,7.3769
CC1(C)Cc2c(c(C(O)=Nc3ccc(F)c(C(F)(F)F)c3)cc3[nH]c(Nc4c(F)cccc4Cl)nc23)O1,7.22,0.0054,,,,536.1,3,4,4,129.4252,82.53,7.6067
CC1(C)Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,4.7,0.14,,,,490.25,2,5,7,127.1604,60.08,4.702
CC1(C)Cc2c(ccc3n[nH]cc23)[C@@H](c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F,4.4,0.22,,,,472.26,2,5,8,127.1094,60.08,4.4048
CC1(C)Cc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(=N)O)C(C)(C)N1.Cl,4.3,0.035,,,,442.1,5,4,3,119.0626,97.24,5.51007
CC1(C)CCc2c(C(=O)Nc3cnn([C@H](c4ccccc4)C4CCS(=O)CC4)c3)n[nH]c2C1,4.12,0.06,,,,465.22,2,5,5,129.7553,92.67,4.1215
CC1(C)CN(Cc2nnc(-c3ccccc3)o2)C(=O)[C@@H]1Oc1ccc(C#N)c(C(F)(F)F)c1,4.44,0.013,,,,456.14,0,6,5,109.507,92.25,4.44308
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(=N[C@H](CO)c4ccccc4)[nH]3)cc21,4.56,0.032,,,,567.26,3,10,7,153.8467,141.76,3.9804
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnc(C56CCN(CC5)CC6)o4)c(=N[C@H](CO)c4ccccc4)[nH]3)cc21,4.56,0.06,,,,567.26,3,10,7,153.8467,141.76,3.9804
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnc(C5CC5)o4)c(=N[C@H](CO)c4ccccc4)[nH]3)cc21,4.7,0.008,,,,498.2,3,9,7,133.8527,138.52,4.1205
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnco4)c(=N[C@H](CO)c4ccccc4)[nH]3)cc21,3.82,0.026,,,,458.17,3,9,6,121.8777,138.52,3.2431
CC1(C)OCCn2c1nc(C(O)=NCc1ccc(F)cc1)c(O)c2=O,1.28,0.024,,,,347.13,2,6,3,88.4096,96.94,1.8581
CC1(C2=C(C=C(C=C2)OC)C(=O)N(C1=O)CCC3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4CCCCC4)C,1.09,0.0050175,,,,527.21,2,6,7,137.9357,121.88,3.5185
CC1(C2=C(C=CC(=C2)Br)NC(=O)O1)C,1.34,,,,,254.99,1,2,0,57.2717,38.33,3.2463
CC1(C2=C(C=CC(=C2)S(=O)(=O)[O-])[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=C(N4CCCCS(=O)(=O)O)C=CC(=C5)S(=O)(=O)O)(C)C)/CCC3)OC6=CC=C(C=C6)C[C@@H](C(=O)O)NC(=O)C7=CC=C(C=C7)NCC8=CN=C9C(=N8)C(=O)NC(=N9)N)CCCCS(=O)(=O)O)C,2.26,0.063,,,55.92898227,1325.35,8,19,25,337.1352,411.77,6.8774
CC1(C2=CC=CC=C2C(=CCCN(C)C)C3=CC=CC=C31)C.Cl,5.25,,,,,327.18,0,1,3,102.51,3.24,5.1311
CC1(C2=CC=CC=C2N(C1=CC=O)C)C,2.43741,,,,,201.12,0,2,1,62.018,20.31,2.4968
CC1(C2=CC=CC=C2N(C3=CC=CC=C31)CCCN(C)C)C,4.85,,,,,294.21,0,2,4,95.189,6.48,4.4157
CC1(C2=CC=CN2C3=CC=CC=C3CO1)CN4CCC(CC4)N5C6=CC=CC=C6NC5=O,3.4,,,,,428.22,1,5,3,125.1797,55.19,4.2028
CC1(C2CC1C3(C(C2)O3)C)C,4.18283,,,,,152.12,0,1,0,43.273,12.53,2.2099
CC1(C2CCC(C1C2)CCOCC[N+]3(CCOCC3)CC4=CC(=C(C=C4Br)OC)OC)C.[Br-],5.23,,,,,589.14,0,4,10,130.1684,36.92,2.2963
CC1(C2CCC(C2)(C1=O)C)C,3.52,,,,,152.12,0,1,0,44.236,17.07,2.4017
CC1(C2CCC(C2)C1(C)NC)C,3.36,,,,,167.17,1,1,1,52.0767,12.03,2.4206
CC1(C2CCC(O1)(CC2)C)C,2.62,,,,,154.14,0,1,0,45.527,9.23,2.7441
CC1(C2CCC1(C(=O)C2=O)C)C,2.7,,,,,166.1,0,2,0,44.626,34.14,1.5807
CC1(C2CCC1(C[N+](C2)(C)CCC[N+](C)(C)C)C)C.COS(=O)(=O)[O-].COS(=O)(=O)[O-],2.73,,,,,490.24,0,8,6,116.3262,132.86,1.1714
CC1(c2nc(O)c(O)c(C(O)=NCc3ccc(F)cc3)n2)CCCCN1,1.53,0.29,,,,360.16,4,6,4,93.8371,110.86,2.5204
CC1(CC(=O)C2=CC=CC=C2C1=O)S(=O)(=O)[O-].[Na+],-0.36,,,,,276.01,0,5,1,57.8222,91.34,-2.2364
CC1(CC(=O)CC(N1)(C)C)C,0.71,,,,,155.13,1,2,0,45.5347,29.1,1.4961
CC1(CC(=O)CC(N1[O])(C)C)C,0.12,,,,,170.12,0,2,0,44.9245,40.21,1.554
CC1(CC(=O)N(C1=O)C)C2=CC=CC=C2,2.08,,,,,203.09,0,2,1,56.188,37.38,1.333
CC1(CC(CC(C1)(C)CN)N)C,2.01,,,,,170.18,2,2,1,52.7688,52.04,1.4888
CC1(CC(CC(C1)(C)CN=C=O)N=C=O)C,1.87,,,,,222.14,0,4,3,60.637,58.86,2.243
CC1(CC(CC(N1)(C)C)N)C,1.49,,,,,156.16,2,2,0,48.5031,38.05,1.2543
CC1(CC(CC(N1)(C)C)O)C,0.72,,,,,157.15,2,2,0,46.5345,32.26,1.2879
CC1(CC(CC(N1)(C)C)OC(=O)CCCCCCCCC(=O)OC2CC(NC(C2)(C)C)(C)C)C,5.94,,,,,480.39,2,6,11,137.7514,76.66,5.812
CC1(CC(CC(N1C)(C)C)O)C,2.48,,,,,171.16,1,2,0,51.1618,23.47,1.6301
CC1(CC1)CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3,1.31,,3,7.6329,,276.11,2,4,4,74.0044,95.93,1.2924
CC1(CC2=C(O1)C(=CC=C2)N)C,2.52,,,,,163.1,1,2,0,49.2654,35.25,1.9823
CC1(CC2=C(O1)C(=CC=C2)O)C,2.08,0.364,0,,,164.08,1,2,0,46.5178,29.46,2.1057
CC1(CC2=C(O1)C(=CC=C2)OC(=O)NC)C,1.97,0.4213,0,,,221.11,1,3,1,59.9367,47.56,2.1183
CC1(CCC(=CC2=CC=C(C=C2)Cl)C1(CN3C=NC=N3)O)C,3.29,0.1373,6.118,15.5660274,,317.13,1,4,3,87.4158,50.94,3.5662
CC1(CCC(=O)[C@H]2[C@@]13CC[C@H](C3)C2(C)C)C,4.26,,,,,220.18,0,1,0,65.067,17.07,3.818
CC1(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)N=C(O)N=C1O,1.37,0.07,,,,364.13,2,4,4,98.0116,88.73,2.4116
CC1(CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl)C,3.85,,,,,319.15,1,4,4,86.6328,50.94,3.3415
CC1(CCC(C2=C1C=C(C(=C2)/C=C/C3=CC=C(C=C3)C(=O)O)CN4C=CC=N4)(C)C)C,6.75,0.01,,,213.3521032,414.23,1,3,5,125.3863,55.12,6.149
CC1(CCC(C2=C1C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)(C)C)C,3.65,,,,,351.18,2,2,3,103.0825,66.4,4.9861
CC1(CCC(C2=C1C=CC(=C2)NC(=O)C3=CC=C(C=C3)C(=O)O)(C)C)C,3.81,,,,,351.18,2,2,3,103.0825,66.4,4.9861
CC1(CCC(CC1)C(C)(C)N)N,2.1,,,,,170.18,2,2,1,52.8168,52.04,1.6313
CC1(CCC(CC1)C(C)(C)O)O,2.75,,,,,172.15,2,2,1,48.8796,40.46,1.6985
CC1(CCC(CC1)NC(=O)[C@H](CCC(=O)O)N)C,-1.76,,,,,256.18,3,3,5,69.0249,92.42,1.2635
CC1(CCC(CC1)OC2=C(C=C(C(=C2)OC)CNC(=O)[C@@H]3CCCN3)F)C,3.48,,3.151,8.0170893,,378.23,2,4,6,102.4884,59.59,3.5501
CC1(CCC=C2[C@@]13CC[C@@H](C3)C2(C)C)C,4.85,,,,,204.19,0,0,0,64.653,0,4.5591
CC1(CCC2CC(CC1N2C)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)C,3.7,,,,,405.14,1,6,4,109.1048,49.77,4.2401
CC1(CCCC(N1C)(C)C)C.[C@H]([C@@H](C(=O)O)O)(C(=O)O)O,3.19,,,,,305.18,4,5,3,77.0572,118.3,0.5367
CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,3.51,0.05719,35.27,89.737461,,301.06,2,2,2,77.9485,49.33,4.6079
CC1(CCCCC1)COC2=CC=C(C=C2)CC3C(=O)NC(=O)S3,3.82,,,,,333.14,1,4,5,91.7507,55.4,3.9299
CC1(CCCO1)CN(C)S(=O)(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N,1.54,,,,,382.04,1,5,5,86.232,106.77,1.177
CC1(CN(NC1=O)C2=CC=CC=C2)CO,0.94,,,,,206.11,2,3,2,57.1235,52.57,0.5364
CC1(CN=C(NC1)NN=C(/C=C/C2=CC=C(C=C2)C(F)(F)F)/C=C/C3=CC=C(C=C3)C(F)(F)F)C,2.31,1.37E-08,4.38,11.144034,,494.19,2,4,5,125.6124,48.78,6.3818
CC1(CN2CC[C@H](N=C(O)c3cc(-c4ccc(F)cc4F)on3)[C@@H](C(O)=NC3(c4ncccn4)CC3)C2)CC1,3.44,0.043,,,,536.23,2,7,8,139.7046,120.23,4.8508
CC1(CO[C@H](CN1)CC(=O)O)C,-2.01,,,,,173.11,2,3,2,44.0745,58.56,0.2281
CC1(COC1)COC2=C(C=CC(=C2)C3=CC=CC4=C3OC(=CC4=O)N5CCOCC5)NC(=O)CN6CCOCC6,,,95.5,242.98065,,549.25,1,9,8,151.2617,102.71,2.9826
CC1(COCN1)C,0.76,,,,,101.08,1,2,0,28.0337,21.26,0.3423
CC1(CON(C1=O)CC2=CC=CC=C2Cl)C,2.5,0.1734,3.038,7.7295834,,239.07,0,2,2,61.735,29.54,2.64
CC1(COP(OC1)OC2=CC=CC=C2)C,2.84,,,,,226.08,0,3,2,59.675,27.69,3.3653
CC1(CSC(CS1)(C)O)O,1.41,,,,,180.03,2,4,0,46.1636,40.46,0.8834
CC1(N=C(N=C(N1C2=CC=C(C=C2)Cl)N)N)C.Cl,1.16,,,,,287.07,2,5,1,78.5028,80,1.9473
CC1(N=C(O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6)cc5)n3)CN(C3CCC3)CC4)c2)CC1,5.24,0.007,,,,549.29,3,7,9,159.7252,111.55,6.0757
CC1(O)CC(c2cc(C(F)(F)F)ccn2)([C@H](O)c2ccccn2)C1,3.01,0.89,,,,338.12,2,4,3,79.9716,66.24,3.0116
CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(=N)nc[nH]n23)C1.Cl,4.36,0.027,,,,476.15,3,6,3,129.1702,102.95,4.60837
CC1(O[C@@H]2CO[C@@]3([C@H]([C@@H]2O1)OC(O3)(C)C)COS(=O)(=O)N)C,0.26,0.72,,,0.066091954,339.1,1,8,3,71.6042,115.54,-0.3954
CC1(OC(=O)N2CCC3(CC2)C[C@@H]3CN=C(O)N2Cc3ccncc3C2)COC1,2.13,0.44,,,,400.21,1,5,3,105.4668,87.49,2.3388
CC1(OC[C@H](O1)COC(=O)CCC2=CC=C(C=C2)OC[C@H](CNCCNC(=O)N3CCOCC3)O)C.Cl,0.29,,,,,545.25,3,9,13,138.0362,127.82,1.1068
CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C,1.7,0.1971,21.66,55.109538,,223.08,1,4,1,56.8607,56.79,1.9121
CC1(SC(SC(S1)(C)C)(C)C)C,5.55,,,,,222.06,0,3,0,65.01,0,4.4079
Cc1[nH]c(=N)ccc1CN=C(O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F,3.44,0.11,,,,454.17,4,5,8,116.5919,120.94,4.11147
Cc1[nH]c(=N)ccc1CN=C(O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O,1.7,0.22,,,,455.16,4,6,8,123.2797,140.4,2.37131
Cc1[nH]c(=N)ccc1CN=C(O)Cn1c(C2CC2)ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O,2.92,0.06,,,,515.14,4,6,9,135.5277,140.4,3.59369
Cc1[nH]c(C(O)=N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2C)c(Cl)c1Cl,3.43,0.023,,,,416.05,3,5,4,103.5708,101.81,4.00422
Cc1[nH]c(C(O)=N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2Cl)c(Cl)c1Cl,3.4,0.008,,,,435.99,3,5,4,104.0478,101.81,3.97552
Cc1[nH]c(C(O)=N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2N=[N+]=[N-])c(Cl)c1Cl,3.47,0.038,,,,443.03,3,6,5,107.3408,150.57,4.04702
Cc1[nH]c(C(O)=N[C@@H]2CCN(c3ncc(C(=O)O)s3)C[C@@H]2S(C)(=O)=O)c(Cl)c1Cl,2.21,0.13,,,,480.01,3,7,5,113.0386,135.95,2.78132
Cc1[nH]c(C(O)=N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCC(C)(C)CO3)c(Cl)c1Cl,3.56,0.02,,,,502.08,3,7,4,122.8228,120.27,4.13742
Cc1[nH]c(C(O)=N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCC2(CC2)CO3)c(Cl)c1Cl,3.32,0.012,,,,500.07,3,7,4,120.7088,120.27,3.89142
Cc1[nH]c(C(O)=N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCCCO3)c(Cl)c1Cl,2.93,0.03,,,,474.05,3,7,4,113.6588,120.27,3.50132
Cc1[nH]c(C(O)=N[C@@H]2CCN(c3ncc(C(=O)O)s3)CC23OCCO3)c(Cl)c1Cl,2.54,0.075,,,,460.04,3,7,4,109.0418,120.27,3.11122
CC1=[N+](C2=CC=CC=C2C(=C1)N)CCCCCCCCCC[N+]3=C(C=C(C4=CC=CC=C43)N)C.[Cl-].[Cl-],6.96,,,,,526.26,2,2,11,143.5208,59.8,0.17824
CC1=C([C@@H](C(=C(N1)C)C(=O)O[C@H]2CCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl,4.16,,,,,527.18,1,8,7,139.8531,111.01,4.2421
CC1=C([C@H](C(=C(N1)C)C(=O)O[C@@H]2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl,4.49,,,,,541.2,1,8,7,144.4701,111.01,4.6322
CC1=C([C@H](C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC,,,125.89,320.301927,,371.15,1,8,4,96.3247,103.55,2.5822
CC1=C([C@H](C(=C(N1)C)C(=O)OCCCN2CCC(CC2)(C3=CC=CC=C3)C4=CC=CC=C4)C5=CC(=CC=C5)[N+](=O)[O-])C(=O)OC,5.26,,,,,609.28,1,8,10,171.3031,111.01,6.018
CC1=C([N+](=O)C2=CC=CC=C2N1[O-])C(=O)NCCO,0.58,,,,,263.09,2,5,3,68.226,100.29,-0.06778
CC1=C(C(=[N+](C(=C1Cl)C)[O-])Cl)C2=NOC(=N2)C3=CC(=C(C(=C3)O)O)[N+](=O)[O-],3.05,0.01,,,243.4939945,412,2,8,3,93.608,149.46,3.28004
CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)[N+](=O)[O-],3.85,,,,,297.1,0,6,3,74.5792,129.42,3.32554
CC1=C(C(=C(C(=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C)C(=O)C,4.3,,,,,294.12,0,5,3,77.9293,103.35,3.61994
CC1=C(C(=C(C(=C1C)[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-])C,4.51,,,,,266.13,0,4,2,72.6618,86.28,3.72576
CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)/C=C(/C(F)(F)F)\Cl)F)F,6.5,,24.81,63.124083,,418.06,0,2,4,81.559,26.3,5.55182
CC1=C(C(=C(C=C1)C)O)C,2.67,0.0908,106,269.6958,,136.09,1,1,0,42.3178,20.23,2.31746
CC1=C(C(=C(C=C1)Cl)N)Cl,2.16,,,,,175,1,1,0,45.6114,26.02,2.88402
CC1=C(C(=C(C=C1/C(=C\2/C=C(C(=O)C(=C2C)Br)Br)/C3=CC=CC=C3S(=O)(=O)[O-])Br)O)Br.[Na+],1.581,0.00511,0,,,715.71,1,5,3,132.315,94.5,3.46602
CC1=C(C(=C(C=C1Br)Br)OC)Br,4.48,,,,,355.8,0,1,1,60.831,9.23,4.29112
CC1=C(C(=C(C=C1C2(C3=CC=CC=C3S(=O)(=O)O2)C4=CC(=C(C(=C4C)Br)O)Br)Br)O)Br,5.93,0.00183,,,,693.73,2,5,2,131.0824,83.83,6.77544
CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)C3=CN=CC=C3)C,9.56,,,,,535.4,0,4,14,161.9215,48.42,9.74886
CC1=C(C(=C(C2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)C)OC(=O)CCC(=O)O)C,9.51,,,,,530.4,1,4,16,155.2308,72.83,8.90486
CC1=C(C(=C2C(=C1O)C3(C(=CC(=O)C(C3=O)C(=O)C)O2)C)C(=O)C)O,2.87803,,,,,344.09,2,7,2,84.7611,117.97,1.49982
CC1=C(C(=CC=C1)[N+](=O)[O-])[N+](=O)[O-],1.89,0.337,,,,182.03,0,4,2,44.4878,86.28,1.81142
CC1=C(C(=CC=C1)[N+](=O)[O-])C,2.83,3.21E-08,523,1330.6689,,151.06,0,2,1,42.5704,43.14,2.21164
CC1=C(C(=CC=C1)[N+](=O)[O-])C(=O)O,1.87,,,,,181.04,1,3,2,44.7927,80.44,1.60142
CC1=C(C(=CC=C1)C(=O)O)[N+](=O)[O-],1.86,,,,,181.04,1,3,2,44.7927,80.44,1.60142
CC1=C(C(=CC=C1)C(=O)O)O,2.86,,,,,152.05,2,2,1,39.8031,57.53,1.39882
CC1=C(C(=CC=C1)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C,3.56,0.3292,14.47,36.816021,,492.1,2,10,7,107.5627,152.71,1.48412
CC1=C(C(=CC=C1)C(C)(C)C)O,3.48,,,,,164.12,1,1,0,51.5438,20.23,2.99812
CC1=C(C(=CC=C1)C)[N+](=O)[O-],2.95,,,,,151.06,0,2,1,42.5704,43.14,2.21164
CC1=C(C(=CC=C1)C)C,3.63,,,,,120.09,0,0,0,40.653,0,2.61186
CC1=C(C(=CC=C1)C)N,1.84,0.4311,8.96,22.796928,,121.09,1,1,0,40.3284,26.02,1.88564
CC1=C(C(=CC=C1)C)N(C(=O)COC)N2CCOC2=O,0.8,,,,,278.13,0,4,4,73.332,59.08,1.65004
CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)C2=CC=CO2,2.61,,,,,301.13,0,4,4,82.9115,59.75,3.10474
CC1=C(C(=CC=C1)C)N(C(C)C(=O)OC)C(=O)CC2=CC=CC=C2,3.4,,,,,325.17,0,3,5,95.026,46.61,3.44064
CC1=C(C(=CC=C1)C)N(CCCC2=CN=CC=C2)C(=O)C(C)N.Cl.Cl,2.47,,,,,383.15,1,3,6,108.9724,59.22,3.85504
CC1=C(C(=CC=C1)C)NC(=O)C2=CC(=C(C=C2O)Cl)S(=O)(=O)N,2.19,,,,,354.04,3,4,3,88.3592,109.49,2.56214
CC1=C(C(=CC=C1)C)NC(=O)C2=CC=C(C=C2)N,1.78,,,,,240.13,2,2,2,74.7236,55.12,3.13794
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CC1=CC(=CC(=C1O)C)C(C)(C)C2=CC(=C(C(=C2)C)O)C,3.93,,,,,284.18,2,2,2,87.2896,40.46,4.65738
CC1=CC(=CC(=C1OC2=C3CCCC3=C(C=C2)O)C)NC(=O)C(=O)O,3.34,0.0126,0,,,341.13,3,4,3,92.3873,95.86,3.31314
CC1=CC(=CC(=C1OC2=NC(=NC(=C2Br)N)NC3=CC=C(C=C3)C#N)C)C#N,5.54,0.001,,,,434.05,2,7,4,109.2891,120.64,4.7174
CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(F)(F)F,4.48,0.0013,,,,381.13,0,6,6,89.266,74.18,4.68026
CC1=CC(=CC(=C1SC)C)OC(=O)NC,2.92,,,,,225.08,1,3,2,62.7807,38.33,2.74354
CC1=CC(=CC=C1)[N+](=O)[O-],2.45,0.07728,16.82,42.795126,,137.05,0,2,1,37.8334,43.14,1.90322
CC1=CC(=CC=C1)Br,3.41,,,,,169.97,0,0,0,38.879,0,2.75752
CC1=CC(=CC=C1)C,3.2,,,,,106.08,0,0,0,35.916,0,2.30344
CC1=CC(=CC=C1)C#N,1.76,,,,,117.06,0,1,0,35.894,23.79,1.8667
CC1=CC(=CC=C1)C(=O)O,2.36,,,,,136.05,1,1,1,38.1383,37.3,1.69322
CC1=CC(=CC=C1)C=C,3.66,,,,,118.08,0,0,1,41.27,0,2.63802
CC1=CC(=CC=C1)C2=CC=C(C=C2)CNC(=O)CCCC3=NC4=C(C=CC=N4)C=C3,,,60.26,153.319518,,395.2,1,3,7,120.9377,54.88,5.24432
CC1=CC(=CC=C1)Cl,3.25,,,,,126.02,0,0,0,36.189,0,2.64842
CC1=CC(=CC=C1)CN2CCN(CC2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl.Cl,5.53,,,,,462.14,0,2,5,132.262,6.48,6.39922
CC1=CC(=CC=C1)N(C)C,2.8,,,,,135.1,0,1,1,45.506,3.24,2.06102
CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=C(C=C2)C4CCC3C4,5.36,,,,,323.13,0,2,2,98.583,12.47,5.15982
CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=C(CCC3)C=C2,4.21,,,,,297.12,0,2,2,91.275,12.47,4.28382
CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2,4.2,,,,,307.1,0,2,2,96.756,12.47,4.94832
CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C,3.57,,,,,239.14,0,3,3,76.124,27.96,4.47642
CC1=CC(=CC=C1)NC(=O)C,1.67,,,,,149.08,1,1,1,45.4827,29.1,1.95342
CC1=CC(=CC=C1)NC(=O)OC2=CC=CC(=C2)NC(=O)OC,3.59,,,,,300.11,2,4,3,83.2954,76.66,3.78422
CC1=CC(=CC=C1)NC(=S)N(C)C,1.66,,,,,194.09,1,1,1,61.0867,15.27,2.25342
CC1=CC(=CC=C1)NC2=C(C=NC=C2)S(=O)(=O)NC(=O)NC(C)C,3.37,0.01,,,,348.13,3,5,5,92.6879,100.19,2.52992
CC1=CC(=CC=C1)NC2=CC=CC=C2,3.37,,,,,183.1,1,1,2,60.9037,12.03,3.73862
CC1=CC(=CC=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=O)C=C,,,15.49,39.411207,,304.13,2,4,4,92.8264,66.91,3.80632
CC1=CC(=CC=C1)O,1.96,0.363,,,,108.06,1,1,0,32.8438,20.23,1.70062
CC1=CC(=CC=C1)OC,2.66034,,,,,122.07,0,1,1,37.731,9.23,2.00362
CC1=CC(=CC=C1)OC(=O)C,2.09,,,,,150.07,0,2,1,42.488,26.3,1.92032
CC1=CC(=CC=C1)OC2=CC=CC=C2,3.86,,,,,184.09,0,1,2,57.695,9.23,3.78732
CC1=CC(=CC=C1)OCCOC2=CC=CC(=C2)C,4.2,,,,,242.13,0,2,5,73.348,18.46,3.76124
CC1=CC(=CC=C1)OP(=O)(OC2=CC=CC(=C2)C)OC3=CC=CC(=C3)C,5.14,,,,,368.12,0,4,6,103.0275,44.76,6.25676
CC1=CC(=CC2=C(C(=CN=C12)C(=O)N)NC3=CC(=CC=C3)OC)S(=O)(=O)C4=CC=CC(=C4)C(=O)N(C)C,3.54,0.243,20.05,51.013215,,518.16,2,7,7,141.1859,131.69,3.92892
CC1=CC(=CC2=C1NC(=O)CC2(C)C)CCN3CCN(CC3)C4=NSC5=CC=CC=C54.CS(=O)(=O)O,4.35,,,,,530.2,2,7,4,146.9013,102.84,4.09322
CC1=CC(=CC2=C1O[C@](CC2)(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O,9.48,,,,,402.35,1,2,12,124.9168,29.46,8.22342
CC1=CC(=CN=C1)C,1.78,,,,,107.07,0,1,0,33.711,12.89,1.69844
CC1=CC(=CN=C1)CN2CCC(=C3C4=C(CCC5=C3N=CC=C5)C=C(C=C4)Cl)CC2,0.8,0.0125,,,,415.18,0,3,2,122.604,29.02,5.63492
CC1=CC(=CN=C1NC)C2=C(C3=C(C=C2)C(=O)C(=CN3C4CC4)C(=O)O)C,2.54,0.175,,,,363.16,2,5,4,105.69,84.22,3.75514
CC1=CC(=NC(=N1)C)NS(=O)(=O)C2=CC=C(C=C2)N,-0.32,,,,,278.08,2,5,3,73.1689,97.97,1.47644
CC1=CC(=NC(=N1)N)C,-0.0783936,,,,,123.08,1,3,0,35.9184,51.8,0.67564
CC1=CC(=NC(=N1)N2C(=CC(=N2)C)OC)OC,1.26,,,,,234.11,0,6,3,61.732,62.06,1.29634
CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C,1.2,,,,,364.08,2,7,4,88.6277,127.35,1.39044
CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C,1.1,0.06084,3.107,7.9051401,,406.09,2,8,5,97.3107,136.58,1.15944
CC1=CC(=NC(=N1)NC2=CC=CC(=C2)C(F)(F)F)C,,,36.31,92.383533,,267.1,1,3,2,66.2327,37.81,3.85584
CC1=CC(=NC(=N1)NC2=CC=CC=C2)C,2.84,0.01673,43.89,111.669327,,199.11,1,3,2,61.2307,37.81,2.83704
CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3,4,0.002141,37.77,96.098211,,225.13,1,3,3,68.4687,37.81,3.40602
CC1=CC(=NC(=N1)NS(=O)(=O)C2=CC=C(C=C2)N)C,0.19,0.175,0,,,278.08,2,5,3,73.1689,97.97,1.47644
CC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)C,0.54,0.01,,,19.35683912,378.16,1,5,7,104.2308,81.54,3.51564
CC1=CC(=NC(=O)N1)C.C1=CC(=CC=C1NC(=O)NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-],2.85,,,,,426.13,3,7,4,113.1659,173.16,3.53374
CC1=CC(=NC=C1)N,0.57,,,,,108.07,1,2,0,33.3864,38.91,0.97222
CC1=CC(=NC2=C1C(=C(C=C2NC(C)CCCN)OC)OC3=CC=CC(=C3)C(F)(F)F)OC,4.97,0.005,,,106.5604151,463.21,2,6,9,122.4751,78.63,5.91082
CC1=CC(=NN=C1NCCN2CCOCC2)C3=CC=CC=C3.Cl.Cl,2.03,,,,,370.13,1,5,5,102.4497,50.28,3.03972
CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)N5CCN(CC5)C,3.6,,29,73.7847,,464.21,3,8,7,130.2681,102.07,3.50322
CC1=CC(=NN1C(=O)N(C)C)OC(=O)N(C)C,0.33,,,,,240.12,0,5,1,61.156,67.67,0.78162
CC1=CC(=NN1CO)C,0.33,,,,,126.08,1,3,1,33.9198,38.05,0.44974
CC1=CC(=NN2C1=NC(=C2)C)C3=CC(=O)N4C=C(C=CC4=N3)N5CCNC6(C5)CC6,1.96,0.11,,,,401.2,1,8,2,115.0977,79.83,1.96324
CC1=CC(=NO1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NN3CCCCCC3,0.93,,,,,449.17,3,7,7,112.6134,133.64,1.73442
CC1=CC(=NO1)C(=O)NNCC2=CC=CC=C2,1.49,,,,,231.1,2,4,4,61.9879,67.16,1.41762
CC1=CC(=NO1)N,-0.390426,,,,,98.05,1,3,0,25.6524,52.05,0.56522
CC1=CC(=NO1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O,2.83,0.035,,,,335.06,2,6,2,80.8093,112.74,1.48242
CC1=CC(=NO1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C=C(C(=CC4=NC=C3)OC)OC)Cl,4.31,0.01,,,6.254350853,454.1,2,7,6,120.2544,107.74,5.63812
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)N,0.89,0.23,,,0.273140608,253.05,2,5,3,62.9029,98.22,1.36602
CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C,0.6,,,,,295.06,2,5,4,72.7942,101.3,1.74222
CC1=CC(=O)/C(=C(/C)\[O-])/C(=O)O1.[Na+],0.96,0.062,0,,,190.02,0,4,0,37.556,66.43,-3.3456
CC1=CC(=O)[C@H]2C[C@@H]1C2(C)C,2.23,,,,,150.1,0,1,0,44.142,17.07,2.1777
CC1=CC(=O)[N-]S(=O)(=O)O1.[K+],0.12,,,,,200.95,0,4,0,32.1278,74.54,-2.9305
CC1=CC(=O)C(=CN1)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O,1.11,0.03,,,,612.12,5,12,9,149.3202,212.5,-0.08558
CC1=CC(=O)C(C(=O)O1)C(=O)C,0.96,,,,,168.04,0,4,1,39.027,60.44,0.2213
CC1=CC(=O)C(CC1)C(C)C,2.84885,,,,,152.12,0,1,1,46.326,17.07,2.5678
CC1=CC(=O)C2=C(C3=C(C(=C2O1)OC)OC=C3)OC,2.55,,,,,260.07,0,5,2,70.097,61.81,2.86482
CC1=CC(=O)C2=CC=CC=C2C1=O,2.2,,,,,172.05,0,2,0,48.86,34.14,2.0119
CC1=CC(=O)CC(C1(/C=C/C(=C\C(=O)O)/C)O)(C)C,1.69,,,,,264.14,2,3,3,72.6446,74.6,2.2499
CC1=CC(=O)CC(C1)(C)C,1.71,,18.7,47.57841,,138.1,0,1,0,41.779,17.07,2.3218
CC1=CC(=O)CC(C1=O)(C)C,2.05,,,,,152.08,0,2,0,42.169,34.14,1.5008
CC1=CC(=O)N(C(=C1)C2CCCCC2)O.C(CO)N,3.37,,,,,268.18,3,5,2,74.5897,88.48,1.37912
CC1=CC(=O)N(C(=C1)CC(C)CC(C)(C)C)O.C(CN)CO,3.72,,,,,312.24,3,5,5,90.3207,88.48,2.33632
CC1=CC(=O)N=C(N1)C(C)C,0.55,,,,,152.09,1,2,1,43.6837,45.75,1.20172
CC1=CC(=O)NC(=O)N1,-0.77,,,,,126.04,2,2,0,32.4204,65.72,-0.62838
CC1=CC(=O)NC(=S)N1,-0.53,,0,,,142.02,2,2,0,36.9844,48.65,0.74091
CC1=CC(=O)NO1,0.46,,,,,99.03,1,2,0,24.0657,46,0.27632
CC1=CC(=O)OC2=C1C=C3C=C(OC3=C2C)C,3.14,,,,,228.08,0,3,0,66.467,43.35,3.46446
CC1=CC(=O)OC2=C1C=CC(=C2)N(C)C,1.96,,,,,203.09,0,3,1,61.548,33.45,2.16742
CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H](CS3)O)O)O,0.31,,,,,324.07,3,7,2,82.1154,100.13,0.63582
CC1=CC(=O)OC2=C1C=CC(=C2)OCC#C,2.39,,,,,214.06,0,3,2,61.549,39.44,2.11342
CC1=CC(=O)OC2=CC(=CC(=C12)O)O,1.48,,,,,192.04,2,4,0,50.5506,70.67,1.51262
CC1=CC(CC(C1)(C)C)O,2.91,,,,,140.12,1,1,0,42.7788,20.23,2.1136
CC1=CC(NC2=CC=CC=C12)(C)C,2.78,,,,,173.12,1,1,0,57.7947,12.03,3.294
CC1=CC[C@@H](C1(C)C)CC=O,2.7,,,,,152.12,0,1,2,46.326,17.07,2.5678
CC1=CC=C(C=C1)/C(=C\CN2CCCC2)/C3=CC=CC(=N3)/C=C/C(=O)O,3.71,0.5,,,2.341994382,348.18,1,3,6,104.8388,53.43,4.01532
CC1=CC=C(C=C1)/C=N/N2C(=CSC2=S)C3=CC=CC=C3,4.1,,,,,310.06,0,4,3,92.75,17.29,5.13671
CC1=CC=C(C=C1)[N+](=O)[O-],2.37,0.2659,19.32,49.155876,,137.05,0,2,1,37.8334,43.14,1.90322
CC1=CC=C(C=C1)Br,3.42,,,,,169.97,0,0,0,38.879,0,2.75752
CC1=CC=C(C=C1)C,3.15,,,,,106.08,0,0,0,35.916,0,2.30344
CC1=CC=C(C=C1)C#N,1.74,,,,,117.06,0,1,0,35.894,23.79,1.8667
CC1=CC=C(C=C1)C(=O)C,2.1,,,,,134.07,0,1,1,41.1835,17.07,2.19762
CC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2.Cl,3.65,,,,,281.15,0,2,4,82.2125,20.31,3.72152
CC1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)O,2.98,,,,,242.09,1,3,3,69.2703,46.53,2.94022
CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-],2.8,0.0133,22,55.9746,605.3302305,273.06,2,5,3,71.0375,100.67,2.54542
CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,3.31,0.0188,118,300.2274,,196.09,0,1,2,61.0535,17.07,3.22602
CC1=CC=C(C=C1)C(=O)CC(CSC(=O)C)C(=O)O,2.99,,,,,280.08,1,4,6,74.3913,71.44,2.54832
CC1=CC=C(C=C1)C(=O)Cl,2.37,,,,,154.02,0,1,1,41.3625,17.07,2.37402
CC1=CC=C(C=C1)C(=O)OC,2.7,,,,,150.07,0,2,1,42.5185,26.3,1.78162
CC1=CC=C(C=C1)C(=O)OC2=C(C=C(C=C2)C(CNC(C)(C)C)O)OC(=O)C3=CC=C(C=C3)C,4.71,,,,,461.22,2,6,7,131.4325,84.86,5.16334
CC1=CC=C(C=C1)C(C)(C)C,5.17,,,,,148.13,0,0,0,49.879,0,3.29252
CC1=CC=C(C=C1)C(C)(C)C2=CC=C(C=C2)C,5.25,,,,,224.16,0,0,2,74.486,0,4.62934
CC1=CC=C(C=C1)C(C)C,4.11,,,,,134.11,0,0,1,45.268,0,3.11842
CC1=CC=C(C=C1)C(C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)C,2.64,,,,,320.21,2,3,6,91.1154,67.43,3.33142
CC1=CC=C(C=C1)C(C)OC(=O)C2(CCC(C2(C)C)C(=O)O)C.C(CO)NCCO,4.4,,,,,423.26,4,6,8,114.9751,116.09,2.68692
CC1=CC=C(C=C1)C=C,3.66,,,,,118.08,0,0,1,41.27,0,2.63802
CC1=CC=C(C=C1)C=C2C3CCC(C2=O)C3(C)C,6.07,,,,,240.15,0,1,1,74.158,17.07,4.01352
CC1=CC=C(C=C1)C=O,1.88,,,,,120.06,0,1,1,36.5665,17.07,1.80752
CC1=CC=C(C=C1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)O.OS(=O)(=O)O,3.88,,,,,453.16,3,5,6,114.8917,115.14,3.42782
CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl,0.85,0.051,10,25.443,,324.04,0,5,3,80.1298,78.99,2.0381
CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C,3.45,0.08,3.271,8.3224053,23.55659299,307.17,0,3,3,92.5,37.61,3.24884
CC1=CC=C(C=C1)C2=CC(=CC=C2)C3=NNN=N3,,,52.48,133.524864,,236.11,1,3,2,69.7867,54.46,2.84212
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)C(=O)O)C(F)(F)F,,,10.72,27.274896,,346.09,1,3,3,85.6983,55.12,4.56472
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)CC(=O)O)C(F)(F)F,,,4.79,12.187197,,360.11,1,3,4,90.0788,55.12,4.49362
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)C)C(F)(F)F,,,17.38,44.219934,,380.08,0,4,3,91.8488,51.96,4.27002
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F,3.57,0.003,25.7,65.38851,112.026643,381.08,1,4,3,90.1122,77.98,3.51392
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4,4.74,,13.49,34.322607,,389.12,1,4,4,110.5462,77.98,4.16212
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)C)C(F)(F)F,,,14.79,37.630197,,364.09,0,3,3,91.0714,34.89,4.60392
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CC1=CC=C(C=C1)C2=CC=CC=C2C#N,3.29,,,,,193.09,0,1,1,61.33,23.79,3.5337
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CC1=CNN=C1.Cl,0.07,,,,,118.03,1,1,0,30.5727,28.68,1.13992
CC1=COC2=CC=CC=C2C1=O,2.45,,,,,160.05,0,2,0,47.221,30.21,2.10142
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CC1=CSC=N1,0.97,,,,,99.01,0,2,0,26.851,12.89,1.45152
CC1=N[C@@]2([C@H](O1)C[C@@H]3[C@@]2(C[C@@H]([C@H]4[C@H]3CCC5=CC(=O)C=C[C@]45C)O)C)C(=O)COC(=O)C,2.34,0.6,,,,441.22,1,7,3,115.7418,102.26,2.5632
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CC1=NC(=CN1C2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-],1.98,,,,,248.05,0,6,3,61.6098,104.1,1.99712
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CC1=NC(=NC(=N1)N)N,-0.26,,,,,125.07,2,5,0,33.3888,90.71,-0.65558
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CC1=NC(=NC(=N1)OC)N(C)C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC,1.86,,,,,395.09,1,9,5,93.018,140.68,0.50992
CC1=NC(=NC(=N1)OC)NC(=O)[N-]S(=O)(=O)C2=C(C=CC(=C2)I)C(=O)OC.[Na+],1.88,0.006681,5.691,14.4796113,,528.95,1,9,5,101.178,151.54,-1.12168
CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=C(SC=C2)C(=O)OC,1.56,,,,,387.03,2,10,5,86.1147,149.47,0.54712
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CC1=NC=C(C(=C1O)CN)COP(=O)(O)O,0.16,,,,,248.06,4,5,4,55.3633,125.9,0.16362
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CC1=NC=C(C(=N1)N)CN(/C(=C(\SS/C(=C(\N(C=O)CC2=CN=C(N=C2N)C)/C)/CCOC(=O)C3=CC=CC=C3)/CCOC(=O)C4=CC=CC=C4)/C)C=O,5.02,,,,,770.27,2,14,19,208.8418,196.82,6.00344
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C(\CCO)/SSCCC(CCCCC(=O)OC)SC(=O)C)/C,2.04,,,,,544.18,2,11,17,144.4012,135.71,4.09272
CC1=NC=C(C(=N1)N)CN(C=O)/C(=C\2/CCOC(=O)S2)/C,-0.15,,,,,308.09,1,7,4,79.0444,98.41,1.83062
CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCO)SSC(=C(C)N(CC2=CN=C(N=C2N)C)C=O)CCO)C,0.31,,,,,562.21,4,12,15,149.5644,184.68,2.27404
CC1=NC=C(C(=N1)N)CN(C=O)C(=C(CCOP(=O)(O)O)SC(=O)C2=CC=CC=C2)C,1.2,,,,,466.11,3,8,10,116.465,155.94,2.63012
CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O,0.39,,,,,272.08,2,6,5,66.6381,113.57,0.79902
CC1=NC=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C,2.61,0.081,,,,358.05,0,4,3,95.7608,59.92,4.17592
CC1=NC=C(C=C1)CCN2C3=C(CN(CC3)C)C4=C2C=CC(=C4)Cl,3.18,,,,,339.15,0,3,3,99.664,21.06,4.22872
CC1=NC=C(C=C1)O,0.12,,,,,109.05,1,2,0,30.6388,33.12,1.09562
CC1=NC=C(N1C)[N+](=O)[O-],0.31,,,,,141.05,0,4,1,34.5994,60.96,0.63672
CC1=NC=C(N1CC(C)O)[N+](=O)[O-],0.22,0.95,,,0.111799256,185.08,1,5,3,45.2992,81.19,0.48052
CC1=NC=C(N1CC(CCl)O)[N+](=O)[O-],0.6,0.88,,,,219.04,1,5,4,50.3452,81.19,0.69942
CC1=NC=C(N1CCO)[N+](=O)[O-],-0.02,0.96,3,7.6329,,171.06,1,5,3,40.7042,81.19,0.09202
CC1=NC=CN=C1,0.21,,,,,94.05,0,2,0,26.769,25.78,0.78502
CC1=NC=CN1,0.24,,,,,82.05,1,1,0,23.3247,28.68,0.71812
CC1=NC=CN1C2=CC=C(C=C2)SC3=CC=CC(=C3)C4(CCOCC4)C(=O)N.CS(=O)(=O)O,3.62,0.0645,2.79,7.098597,,489.14,2,7,5,127.264,124.51,3.36942
CC1=NC=CN1CCC(C2=CC=CC=C2)(C3=CC=CC=C3)C(=O)N,2.86,0.12,,,19.31535848,319.17,1,3,6,94.4394,60.91,3.05322
CC1=NC2(C3=C(CC24CCC(CC4)OC)C=CC(=C3)OCC(C)C)N=C1N,,,7.24,18.420732,,369.24,1,5,4,108.5864,69.2,3.8374
CC1=NC2=C(C=C1)C(=CC(=C2O)Br)Br,2.85,,,,,314.89,1,2,0,63.5448,33.12,3.77382
CC1=NC2=C(C=C1)C(=CC(=C2O)Cl)Cl,2.95,,9.844,25.0460892,,226.99,1,2,0,58.1648,33.12,3.55562
CC1=NC2=C(C=C1)C=CC(=C2)Cl,2.82,,,,,177.03,0,1,0,51.49,12.89,3.19662
CC1=NC2=C(C1(C)C)C3=CC=CC=C3C=C2,3.83,,,,,209.12,0,1,0,69.743,12.36,4.2234
CC1=NC2=C(CC3=C(O2)C=CC(=C3)C(C)C(=O)OCC(=O)N(C)C)C=C1,2.73,,,,,354.16,0,5,4,96.364,68.73,2.82142
CC1=NC2=C(N1)C(=O)N(C(=O)N2CC3=CC=CO3)C,0.32,,,,,260.09,1,6,2,68.1417,85.82,0.37302
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CC1=NC2=C(N1)CCN(C3=CC=CC=C32)C(=O)C4=CC=C(C=C4)NC(=O)C5=CC=CC=C5C6=CC=CC=C6,5.88,0.01,,,,498.21,2,3,4,150.4144,78.09,6.50732
CC1=NC2=CC=CC=C2C(=O)N1C3=CC=CC=C3Cl,2.76,,,,,270.06,0,3,1,77.087,34.89,3.34752
CC1=NC2=CC=CC=C2C(=O)O1,0.94,,,,,161.05,0,3,0,45.016,43.1,1.49642
CC1=NC2=CC=CC=C2C=C1,2.59,,,,,143.07,0,1,0,46.48,12.89,2.54322
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CC1=NC2=CC=CC=C2N1CC3=CC=C(C=C3)Cl,4.17,,,,,256.08,0,2,2,75.024,17.82,4.04642
CC1=NC2=CC=CC=C2S1,2.47,,,,,149.03,0,2,0,44.357,12.89,2.60472
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CC1=NN(C(=O)C1N=NC2=CC=CC=C2)C3=C(C=CC(=C3)S(=O)(=O)[O-])Cl.[Na+],3.58,,,,,414.02,0,7,4,94.7562,114.59,0.1231
CC1=NN(C(=O)C1N=NC2=CC=CC=C2)C3=CC=C(C=C3)S(=O)(=O)[O-].[Na+],2.91,,,,,380.06,0,7,4,89.7462,114.59,-0.5303
CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl,0.99,0.9933,5.715,14.5406745,,385.98,1,6,4,82.3005,85.99,2.41582
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CC1=NN(N=N1)CC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)/C(=N/OC)/C4=CSC(=N4)N)SC2)C(=O)O,0.64,,,,,479.08,3,13,7,112.3109,190.81,-1.19048
CC1=NN=C(C(=O)N1N)C2=CC=CC=C2,0.83,0.693,0,,,202.09,1,5,1,56.6154,73.8,0.32752
CC1=NN=C(C=C1)N2CC(C2)COC3=CC=C(C=C3)C4=NOC(=N4)C,2.66,0.06,26.41,67.194963,,337.15,0,7,5,92.438,77.17,2.65864
CC1=NN=C(N1C2C[C@H]3CC[C@@H](C2)N3CC[C@H](C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C,3.65,0.25,,,,513.33,1,5,8,139.4827,63.05,5.95092
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CC1=NN=C2N1C3=C(C=C(S3)Br)C(=NC2)C4=CC=CC=C4Cl,2.79,0.092,,,8.355614973,391.95,0,5,1,92.468,43.07,4.40412
CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5Cl,2.93,,,,,455.12,0,7,4,120.488,72.61,3.43302
CC1=NNC(=O)N(C1)/N=C/C2=CN=CC=C2,-0.18,0.9946,8.611,21.9089673,,217.1,1,4,2,60.1777,69.95,0.8166
CC1=NOC(=C1)COC2=C(C=C(C=C2)Cl)CNC3=C4C(=NC=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)C(=O)NC)N)O,0.05,,,,,528.16,4,12,8,131.6326,175.47,1.29882
CC1=NS(=O)(=O)C2=C(N1)C=CC(=C2)Cl,1.2,0.06,,,,229.99,1,3,0,55.3695,58.53,1.8726
CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C,3.08,0.0499,5.32,13.535676,,283.02,0,2,1,69.786,37.38,3.2829
CC12CC3CC(C1)(CC(C3)(C2)N)C,3.28,0.55,,,,179.17,1,1,0,54.3244,26.02,2.6941
Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)C3=O)ccc2c1COC2=O,1.31,0.456,,,,452.21,1,8,4,119.8133,104.97,1.31162
Cc1c([C@@H]2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)C[C@H]3CO2)ccc(F)c1C#N,1.2,0.58,,,,462.19,0,9,4,117.139,113.06,1.2033
CC1C(=C(C(=O)O1)O)C,0.38,,,,,128.05,1,3,0,30.8828,46.53,0.7637
CC1C(=NC(O1)C)C,0.67,,,,,113.08,0,2,0,33.118,21.59,1.212
CC1C(=O)C(=C(O1)C)O,0.05,,,,,128.05,1,3,0,30.8828,46.53,0.7637
CC1C(=O)CCO1,0.28,,,,,100.05,0,2,0,25.038,26.3,0.3643
CC1C(=O)OC(C(=O)O1)C,-0.74,,,,,144.04,0,4,0,31.108,52.6,-0.1366
Cc1c(C#Cc2cnc(=N)[nH]c2)cccc1C(O)=Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1,3.79,0.016,,,,508.22,3,5,4,134.6452,91.6,3.99989
Cc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)sc(N)c1C(=N)O,3.07,0.11,,,,343.06,4,4,4,82.2361,99.2,3.85109
Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)sc(N)c1C(=N)O,2.78,0.06,,,,327.02,4,4,3,82.2891,99.2,3.56689
Cc1c(C(=O)Nc2ccc(F)c(F)c2)sc(N)c1C(=N)O,2.27,0.14,,,,311.05,4,4,3,77.2371,99.2,3.05259
Cc1c(C(=O)Nc2ccccc2)sc(N)c1C(=N)O,1.99,0.14,,,,275.07,4,4,3,77.3211,99.2,2.77439
CC1C(C(CC(O1)OC2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)CO)O)N6CCOC(C6)OC)O,1.56,,,,,643.23,5,14,7,155.889,201.75,0.3473
Cc1c(C(F)F)nnc2sc(C(O)=NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c12,2.95,0.02,,,,459.09,2,8,4,103.7222,113.41,3.52172
Cc1c(C(O)=Nc2ccc(F)c(C#N)c2)sc(N)c1C(=N)O,2,0.2,,,,318.06,4,5,3,82.8667,126.48,3.16917
Cc1c(C(O)=Nc2ccc3c(c2)B(O)OC3)nnn1-c1ccccn1,,0.08,,,,335.12,2,7,3,91.5546,105.65,0.82472
Cc1c(C(O)=Nc2ccccn2)ccc(F)c1F,2.92,0.361,,,,248.08,1,2,2,64.1578,45.48,3.30452
Cc1c(C2(c3ccc(C(F)(F)F)c(C#N)c3)CC2)c[nH]c1C(O)=NC(C)c1nc[nH]n1,3.9,0.015,,,,428.16,3,4,5,105.6662,113.74,4.4774
Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(O)=NC(C)c1nc[nH]n1,3.43,0.072,,,,404.16,3,4,5,98.7462,102.84,4.00072
CC1C(C2=C(C1(C)C)C(=O)CCC2)(C)C,3.85,,,,,206.17,0,1,0,62.61,17.07,3.7381
Cc1c(-c2c(Cl)cc(C(=N)O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2c(Cl)cccn2c1=O,5.69,0.003,,,,586.12,4,6,4,163.522,123.58,6.47789
Cc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc12,7.52,0.0001,,,,571.18,2,4,9,148.54,84.22,7.52392
Cc1c(-c2ccc3[nH]c(=N)[nH]c3c2)ccc2c3ocnc3c(=O)n(C3CC3)c12,3.91,0.948,,,,371.14,3,5,2,106.2811,103.46,3.74189
Cc1c(-c2ccc3cc(CCN4CCC[C@H]4C)ccc3n2)cnn1-c1ccccn1,4.82,0.15,,,,397.23,0,5,5,120.806,46.84,4.81772
Cc1c(-c2ccc3n[nH]cc3c2)ccc2c3ocnc3c(=O)n(C3CC3)c12,4.33,0.976,,,,356.13,1,5,2,103.8707,76.71,4.32932
Cc1c(-c2ccc3nc[nH]c3c2)ccc2c3ocnc3c(=O)n(C3CC3)c12,4.33,0.953,,,,356.13,1,5,2,103.8707,76.71,4.32932
Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)O)ccc2n1C/C(F)=C/CN.Cl,3.38,0.08,,,,481.12,2,5,7,125.4365,105.63,3.79912
Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(O)=Nc1ccc(C(=O)O)cc1F,6.06,0.016,,,,478.03,2,3,4,121.8011,82.78,6.44632
Cc1c(-c2cnc(N3CCCN(C)CC3)nc2)ccc2c(N=c3cncc[nH]3)ccnc12,3.68,0.18,,,,426.23,1,7,3,125.6437,86.19,3.09762
Cc1c(-c2cnc(N3CCCNCC3)nc2)ccc2c(N=c3cncc[nH]3)ccnc12,3.33,0.24,,,,412.21,2,7,3,121.0164,94.98,2.75542
Cc1c(-c2cnc(N3CCN(C)CC3)nc2)ccc2c(N=c3cncc[nH]3)ccnc12,3.29,0.03,,,,412.21,1,7,3,121.0267,86.19,2.70752
Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(O)=NC(C)c1cn[nH]c1,3.54,0.16,,,,377.15,3,3,5,93.7432,89.95,4.11662
Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(O)=NC(C)c1cnn(C)c1,3.55,0.17,,,,391.16,2,4,5,98.3635,79.09,4.12702
Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(O)=NC1CC1,3.22,0.1,,,,323.12,2,2,4,79.7625,61.27,3.79472
Cc1c(Cl)ccc(OC2CCN(C[C@H](O)CN=C(O)c3cnc(O)cc3C(F)(F)F)CC2)c1Cl,3.64,0.04,,,,521.11,3,6,7,122.2324,98.41,4.63012
Cc1c(Cl)nc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(O)=N[C@@H](CC(=O)O)c1cccc(F)c1,3.04,0.015,,,,528.17,4,8,9,138.076,141.73,3.88192
Cc1c(Cl)nnc2sc(C(O)=NC3CN(c4cc(C(F)(F)F)ncc4Cl)C3)c(N)c12,3.92,0.019,,,,476.02,2,7,3,110.9902,100.52,4.49592
Cc1c(Cl)nnc2sc(C(O)=NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c12,2.66,0.022,,,,443.05,2,8,3,103.7752,113.41,3.23752
Cc1c(CN2CCN(C(=O)C3CCCC3)[C@@H](C)C2)cc(F)cc1N=C(O)CC(CCC(=O)O)c1ccccc1,5.33,0.006,,,,537.3,2,4,10,149.9406,93.44,5.98372
Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(=N)[nH]c3)nc12,0.95,0.23,,,,504.17,2,10,5,130.3142,131.4,0.78309
Cc1c(F)cc(C(O)=NC2CC2)cc1-c1c(F)cn2c(C(C)(C)C)nnc2c1F,4.31,0.21,,,,402.17,1,4,3,103.9218,62.78,4.88652
Cc1c(F)cc(C(O)=NC2CC2)cc1-c1ccn2c(C(C)(C)C)nnc2c1,4.03,0.16,,,,366.19,1,4,3,104.0058,62.78,4.60832
Cc1c(F)cccc1C(O)=Nc1cc(Cl)ccn1,3.43,0.283,,,,264.05,1,2,2,69.2098,45.48,3.81882
Cc1c(F)cccc1C(O)=Nc1ccccn1,2.78,0.321,,,,230.09,1,2,2,64.1998,45.48,3.16542
Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12,2.42,0.83,,,,358.22,2,5,4,103.0348,77.28,2.41612
Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12,2.66,0.54,,,,373.18,2,5,4,102.1027,88.56,2.65562
Cc1c(N2CC[C@@H]([C@H](C)N)C2)c(F)cc2ccc(=O)n(C3CC3)c12,2.96,0.1,,,,329.19,1,4,3,95.1434,51.26,2.95742
Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(Cc3nnc(O)o3)cc(=O)n(C3CC3)c12,2.37,0.27,,,,439.2,2,8,5,116.4152,110.41,2.78092
CC1C(NC(O)=Nc2ccc(F)c(F)c2F)CC2CC1C2(C)C,4.3,0.008,,,,326.16,2,1,2,82.1225,44.62,4.3097
Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1C[C@@H]2CC[C@@H](C1)N2S(=O)(=O)C1CC1,3.92,0.001,,,,473.13,1,7,6,120.4595,108.21,3.9201
Cc1c(O)ccc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc12,6.06,,20,50.886,,496.11,2,5,6,126.9226,96.97,6.06122
Cc1c(O)ccc2c1CCN(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1,4.4,0.024,9,22.8987,,365.2,2,3,5,107.9136,60.77,4.40192
CC1C(O1)C2CCC3(C(C2)O3)C,3.05,,,,,168.12,0,2,1,44.954,25.06,1.7313
CC1C(OCCN1)C2=CC=CC=C2.Cl,1.58,,,,,213.09,1,2,1,59.8477,21.26,2.1578
Cc1c[nH]c(=N)nc1OCC(C)(C)C,1.79,0.06,,,,195.14,2,3,2,54.1294,61.76,1.62249
Cc1c[nH]c(=N)nc1OCC(C)(C)CO,0.76,0.46,,,,211.13,3,4,4,55.5412,81.99,0.59489
Cc1c[nH]c(=Nc2ccnc3cc(-c4cnc(N5CCCN(C)CC5)nc4)ccc23)cn1,3.68,0.22,,,,426.23,1,7,3,125.6437,86.19,3.09762
CC1C=C(CCC1C=O)C,2.57,,,,,138.1,0,1,1,41.709,17.07,2.1777
CC1C=C[C-]=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn],6.77,,,,,217.98,0,0,0,37.9055,59.7,1.43666
CC1C2=NN=C(N2C3=C(C=C(S3)CCC4=CC=C(C=C4)CC(C)C)C(=N1)C5=CC=CC=C5Cl)C,6.48,,,,,488.18,0,5,6,141.871,43.07,7.18632
CC1C2C(=O)C3(CCC2(C3CC1=O)C)C(C)C(=O)O,0.76,,,,,264.14,1,3,2,67.3488,71.44,1.9176
CC1c2c(cc(CN3CCC(C#N)(c4ccccn4)CC3)c3ccccc23)C(=O)N1[C@H]1CCCC[C@@H]1O,5.11,0.06,,,,494.27,1,5,4,142.8343,80.46,5.11248
Cc1c2c(N)c(C(O)=NC3CN(c4cc(Cl)ncc4Cl)C3)ccc2nn1C,2.78,0.034,,,,404.09,2,6,3,109.2872,92.56,3.35912
Cc1c2cc(C(O)=NC3CN(c4cc(Cl)ncc4Cl)C3)ccc2nn1C,3.2,0.043,,,,389.08,1,5,3,104.8748,66.54,3.77692
CC1C2CC(C1(C)C)CC2C3CCCC(C3)O,4.18,,,,,236.21,1,1,1,70.6138,20.23,3.8558
Cc1cc([C@@]23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl,4.74,0.006,,,,438.09,0,2,2,111.842,40.62,4.73952
Cc1cc([C@@H](C)Nc2ccccc2C(O)=NO)c2nc(N3CCOCC3)cc(=O)n2c1,2.13,,30.2,76.83786,,423.19,3,8,5,118.663,111.69,2.70642
Cc1cc([C@@H](C)Nc2ccccc2C(O)=NS(C)(=O)=O)c2nc(N3CCOCC3)cc(=O)n2c1,1.7,,15,38.1645,,485.17,2,8,6,131.7203,125.6,2.27682
Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2cc(C(=N)O)nc2-3)no1,2.78,0.09,,,,406.14,3,6,2,105.7793,108.16,3.56029
Cc1cc([C@H](C)Nc2nccc(N3C(=O)OC[C@@H]3[C@H](C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1,5.12,0.17,,,,490.17,1,7,6,119.4617,93.13,5.11712
Cc1cc(=[NH+]C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)[n-]o1,4.3,0.03,,,,454.27,1,4,5,120.1771,84.58,1.43222
Cc1cc(=Nc2[nH]c(=N[C@@H](C)c3ccc(F)cn3)c(C#N)cc2F)[nH][nH]1,3.57,0.053,,,,355.14,3,4,3,88.7421,108.77,2.4185
Cc1cc(=Nc2ncc3c(n2)CN(C(O)=N[C@H](C)c2ccc(Cl)c(Cl)c2)CC3)cc[nH]1,5.06,0.006,,,,456.12,2,4,3,121.8395,89.76,4.68562
CC1CC(=O)CC(C1)(C)C,3.1,,,,,140.12,0,1,0,41.803,17.07,2.4017
Cc1cc(=O)n(C[C@H](N)C2CCC(NCc3ccc4c(n3)N=C(O)CO4)CC2)c2cc(F)ccc12,2.85,0.64,,,,479.23,3,7,6,132.9199,114.76,3.50032
Cc1cc(=O)n(C[C@H](N)C2CCC(NCc3ncc4c(n3)N=C(O)CO4)CC2)c2cc(F)ccc12,2.25,0.66,,,,480.23,3,8,6,130.7149,127.65,2.89532
CC1CC(=O)NN=C1C2=CC=C(C=C2)NC(=NC)NC#N,1.27,,,,,284.14,3,4,2,80.6331,101.67,1.01508
CC1CC(=O)NN=C1C2=CC=C(C=C2)NCC(C)(C)NCC(COC3=C(C=CC(=C3)Cl)C#N)O,3.29,,,,,483.2,4,7,10,133.1429,118.77,3.29178
Cc1cc(C#N)cc(C)c1Oc1nc(=NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)[nH]c2c1COC2,3.96,0.07,,,,498.24,2,7,6,136.6076,129.62,3.38492
Cc1cc(C#N)nc(C)c1C(O)=NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC2CCOCC2)CC1,4.45,0.85,,,,551.29,1,7,10,154.1618,102.05,5.02472
CC1CC(C(=O)C1=O)C,0.57,,,,,126.07,0,2,0,32.959,34.14,0.8005
Cc1cc(C(=O)N[C@H]2CC[C@@H](NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@H](C)N[C@H](C)C5)cc4)c3)CC2)nn1C,5.38,0.11,,,,653.35,3,8,9,182.4051,113.41,5.37512
Cc1cc(C(=O)O)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1,4.13,0.001,,,,391.15,1,4,3,96.3403,66.32,4.13202
Cc1cc(C(C)N=C(O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)no1,4.12,0.053,,,,392.15,2,4,5,96.3955,87.3,4.68994
Cc1cc(C(C)Nc2ccccc2-c2nn[nH]n2)c2nc(N3CCOCC3)cc(=O)n2c1,2.19,,18.1,46.05183,,432.2,2,9,5,120.8824,113.33,2.19272
Cc1cc(C(F)(F)F)ccc1-c1cc2cn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)nc2cc1C,7.18,0.0001,,,,551.24,2,4,9,148.267,84.22,7.17894
Cc1cc(C(F)(F)F)ccc1-c1cc2cnn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)c2cc1C,7.18,0.0001,,,,551.24,2,4,9,148.267,84.22,7.17894
Cc1cc(C)c(-c2ccc(=N)[nH]n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.57,0.064,,,,425.19,3,5,6,122.3166,103.75,4.39931
Cc1cc(C)c(CN=C(O)c2c(C)n([C@H](C)c3ccccc3)c3ccccc23)c(O)n1,4.79,0.01,,,,413.21,2,4,5,125.1756,70.64,5.78126
Cc1cc(C)c(CN=C(O)c2c(C)n([C@H](C)C3CCN(C)CC3)c3ccccc23)c(O)n1,4.09,0.3,,,,434.27,2,5,5,129.8526,73.88,5.07476
Cc1cc(C)c(CN=C(O)c2c(C)n([C@H](C)C3CCOCC3)c3ccccc23)c(O)n1,4.17,0.06,,,,421.24,2,5,5,123.1746,79.87,5.15956
Cc1cc(C)c(CN=C(O)c2c(C)n(C(C)C(=O)N3CCCC3)c3ccccc23)c(O)n1,3.78,0.13,,,,434.23,2,5,5,125.4456,90.95,4.35536
Cc1cc(C)c(CN=C(O)c2c(C)n(C(C)C)c3ccccc23)c(O)n1,4.18,0.03,,,,351.19,2,4,4,105.3056,70.64,4.75286
Cc1cc(C)c(CN=C(O)c2c(C)n(C(C)c3ccccn3)c3ccccc23)c(O)n1,4.19,0.02,,,,414.21,2,5,5,122.9706,83.53,5.17626
Cc1cc(C)c(CN=C(O)c2c(C)n(C(C)c3cnn(C)c3)c3ccccc23)c(O)n1,3.53,0.02,,,,417.22,2,6,5,121.9416,88.46,4.51476
Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1,4.87,,18,45.7974,,466.18,2,5,7,129.9542,76.02,4.86876
Cc1cc(C)c2cc(C(O)=NC3CN(c4cc(Cl)ncc4Cl)C3)ccc2n1,4.17,0.002,,,,400.09,1,4,3,110.6408,61.61,4.74684
Cc1cc(C)c2cc(C(O)=NC3CN(c4ccc(C(F)(F)F)nc4)C3)ccc2n1,3.88,0.005,,,,400.15,1,4,3,105.6228,61.61,4.45884
Cc1cc(C)c2cc(C(O)=NC3CN(c4ccnc(F)c4F)C3)ccc2n1,3.14,0.009,,,,368.14,1,4,3,100.5368,61.61,3.71824
Cc1cc(C)n(-c2cccc([C@H](CC(=O)O)CN3CC[C@@H](CCc4ccc5c(n4)NCCC5)C3)c2)n1,4.76,0.036,,,,487.29,2,6,9,141.9475,83.28,4.75524
Cc1cc(C)n(-c2nc(O)cc(C(F)(F)F)n2)n1,1.59,0.006,,,,258.07,1,5,1,55.2948,63.83,2.00354
Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4ccc(F)cc4-n4nccn4)C[C@H]3C2)n1,2.02,0.075,,,,407.19,0,7,3,107.9195,80.04,2.02164
Cc1cc(C)nc(N2C[C@H]3CN(C(=O)c4cccc(F)c4-n4nccn4)C[C@H]3C2)n1,2.02,0.095,,,,407.19,0,7,3,107.9195,80.04,2.02164
Cc1cc(C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ncc1C(=O)O,7.69,,5.1,12.97593,,670.2,1,5,9,177.6451,104.64,7.69312
Cc1cc(C[C@@H](N=C(O)N2CCC3(CC2)OC(O)=Nc2ncccc23)C(O)=N[C@@H](CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2c[nH]nc12,3.06,0.64,,,,763.39,5,10,9,213.0098,200.28,4.11702
CC1CC(C2=C(C1(C)C)C=C(C(=C2)C(=O)C)C)(C)C,5.7,,,,,258.2,0,1,1,81.0165,17.07,4.79262
Cc1cc(-c2c(Cl)cccc2OC(F)(F)F)cc2c1N=C(O)C2,4.71,0.3,,,,341.04,1,2,2,81.7358,41.82,5.35812
Cc1cc(-c2c(Cl)cncc2OC(F)(F)F)cc2c1N=C(O)C2,4.1,4.4,,,,342.04,1,3,2,79.5308,54.71,4.75312
Cc1cc(-c2c(Cl)cncc2OC(F)F)cc2c1N=C(O)C2,3.81,11,,,,324.05,1,3,3,79.4798,54.71,4.45592
Cc1cc(-c2cc(=N)[nH]cn2)ccc1CN=C(O)c1cnc(C(C)(C)C)s1,3.72,0.03,,,,381.16,3,5,4,108.2992,98.01,4.12339
Cc1cc(-c2cc(F)c3nnc([C@@H](C)n4ccc5ncccc5c4=O)n3c2)on1,3.15,0.32,,,,390.12,0,8,3,102.995,91.11,3.15102
Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(O)=Nc3cn(C)nc3C(N)=O)cc2)n[nH]1,2.85,0.076,,,,434.21,3,6,6,119.9889,139.25,3.49482
Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(O)=Nc3cn(C)nc3C)cc2)n[nH]1,4.05,0.11,,,,405.22,2,5,5,116.208,96.16,4.70434
Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(O)=Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)n[nH]1,4.21,0.006,,,,506.26,3,7,7,139.7752,134.49,4.85582
Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(O)=Nc3cnn(C)c3S(N)(=O)=O)cc2)n[nH]1,2.39,0.031,,,,470.17,3,7,6,122.8442,156.32,3.04332
Cc1cc(-c2ccc(C(=O)[C@@H]3CCCC[C@H]3C(O)=Nc3cnn4c3C(=O)NCC4)cc2)n[nH]1,2.95,0.053,,,,446.21,3,6,5,122.8232,125.26,3.60232
Cc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)N[C@@H](CN)c1ncc(CO)s1,2.78,0.008,,,,425.11,4,6,6,101.0611,116.92,2.78252
Cc1cc(-c2ccc(C[C@@H](C#N)N=C(O)[C@@H]3CNCCCO3)cc2)cc2c1oc(=O)n2C,2.04,0.08,,,,434.2,2,7,5,122.0235,112.78,2.8766
Cc1cc(-c2ccc3c(c2)CC[C@H]3N2CCC(N(C)C(O)=N[C@@H](C)c3ccc(C#CC4CC4)c(Cl)c3Cl)CC2)ncn1,7.37,0.0001,,,,601.24,1,4,5,170.1678,64.85,7.57902
Cc1cc(-c2ccccc2)nc2nc(C(=O)Nc3ccccc3C(=N)O)nn12,2.45,0.2245,,,,372.13,3,6,4,104.8077,116.26,3.23539
Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1,6.99,0.087,,,,574.21,0,4,5,150.791,41.37,6.98582
Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1,6.47,0.064,,,,558.24,0,4,5,145.739,41.37,6.47152
Cc1cc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1,6.38,0.071,,,,546.18,1,4,4,141.2914,64.15,6.38292
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1,6.99,0.11,,,,574.21,0,4,4,150.791,41.37,6.98582
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2F)n1,6.47,0.14,,,,558.24,0,4,4,145.739,41.37,6.47152
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(C)c(Cl)c2)n1,6.64,0.05,,,,554.26,0,4,4,150.518,41.37,6.64084
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1,6.64,0.04,,,,554.26,0,4,4,150.518,41.37,6.64084
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(Cl)c2)n1,6.99,0.02,,,,574.21,0,4,4,150.791,41.37,6.98582
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2)n1,6.33,0.11,,,,540.25,0,4,4,145.781,41.37,6.33242
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2Cl)n1,6.99,0.1,,,,574.21,0,4,4,150.791,41.37,6.98582
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2F)n1,6.47,0.17,,,,558.24,0,4,4,145.739,41.37,6.47152
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1,6.47,0.16,,,,558.24,0,4,4,145.739,41.37,6.47152
Cc1cc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(F)c2)n1,5.96,0.25,,,,542.27,0,4,4,140.687,41.37,5.95722
Cc1cc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1,5.47,0.12,,,,518.15,1,4,4,132.3347,50.16,5.47492
Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN=C(O)C1CCC(C(C)(C)C)C1,5.01,0.0007,,,,446.28,2,6,6,132.7495,88.22,5.84802
Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN=C(O)c1cnc(C(C)(C)C)s1,4.61,0.003,,,,461.2,2,8,6,132.3795,101.11,5.18792
Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN=C(O)N1CC(CC(C)C)C1,4.12,0.009,,,,433.26,2,6,7,126.9815,91.46,4.32102
Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN=C(O)N1CC(OC(C)C)C1,3.25,0.059,,,,435.24,2,7,7,124.0455,100.69,3.45232
Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN=C(O)N1CCC(C(C)(C)C)C1,4.51,0.002,,,,447.27,2,6,5,131.5985,91.46,4.71112
Cc1cc(-c2cnc([C@H](C)Nc3nccc(N4C(=O)OC[C@@H]4C(C)C)n3)nc2)ccc1F,4.54,0.02,,,,436.2,1,7,6,118.6857,93.13,4.53542
Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)C)[nH]n3)C2)n1,3.27,0.045,,,,378.22,1,5,4,107.1142,79.7,3.26672
Cc1cc(-c2cnn3c(=NCC4CCOCC4)nc(Oc4ccccc4)[nH]c23)ccc1C(=O)NC1CC1,4.62,0.028,,,,498.24,2,7,7,138.4879,105.9,4.04462
CC1CC(CC(C1)(C)C)OC(=O)C(=C)C,4.34,,,,,210.16,0,2,2,61.49,26.3,3.3205
CC1CC(CC(C1)(C)C)OC(=O)C(C2=CC=CC=C2)O,4.36,,,,,276.17,1,3,3,78.0778,46.53,3.478
CC1CC(CC(C1)(C)C)OC(=O)C2=CC=CC=C2O,4.19,,,,,262.16,1,3,2,74.1063,46.53,3.7638
CC1CC(CC(N1C)(C)C)OC(=O)C(C2=CC=CC=C2)O.Cl,2.6,,,,,327.16,1,4,3,89.0678,49.77,2.9463
Cc1cc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)ccn1,5.7,0.03,,,,449.32,0,3,7,131.6024,39.19,5.70172
Cc1cc(Cl)cc2c(C(O)c3cccnc3)c3c(C)[nH]nc3nc12,3.86,,5,12.7215,,338.09,2,4,2,94.1775,74.69,3.85804
Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CN=C(O)c2c[nH]nc2C(F)(F)F)CC1,3.02,0.04,,,,460.15,3,5,7,109.9083,93.97,3.59922
Cc1cc(Cl)ccc1OC1CCN(C[C@H](O)CN=C(O)c2cnc(O)cc2C(F)(F)F)CC1,2.99,0.14,,,,487.15,3,6,7,117.2224,98.41,3.97672
Cc1cc(Cl)nc(C)c1C(O)=NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC#N)CC1,4.33,0.54,,,,501.2,1,6,9,136.5268,92.82,4.90342
Cc1cc(Cl)nc(C)c1C(O)=NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CC2CCOCC2)CC1,5.23,0.8,,,,560.26,1,6,10,154.4568,78.26,5.80644
Cc1cc(Cl)nc(C)c1C(O)=NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(=O)CN2CCOC2=O)CC1,3.87,0.44,,,,561.22,1,7,10,149.2178,98.57,4.44194
Cc1cc(Cl)nc(C)c1C(O)=NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(O)=Nc2cccnc2)CC1,5.52,0.46,,,,554.22,2,6,9,155.2506,97.44,6.10384
Cc1cc(Cl)nc(C)c1C(O)=NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(O)=NCc2ccc(C(=O)O)cc2)CC1,5.5,0.58,,,,611.23,3,6,11,168.4589,121.85,6.27554
Cc1cc(Cl)nc(C)c1C(O)=NCC[C@@H](C)N1CCC(N(Cc2ccsc2)C(O)=NO)CC1,3.99,0.4,,,,493.19,3,6,8,133.1401,104.78,4.76634
Cc1cc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(O)=Nc3cccc(Cl)c3)CC2)ccc1N,3.5,,13.4,34.09362,,574.21,4,7,11,154.7754,144.34,4.14869
Cc1cc(COc2ccc(S(=O)(=O)N(C(C)C)C3(C(O)=NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1,3.26,,17,43.2531,,554.22,2,7,9,147.4141,132.63,4.10402
Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(O)=NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1,2.49,0.019,8,20.3544,,526.19,2,7,8,138.2021,132.63,3.32542
Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(O)=NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1,2.88,0.003,14,35.6202,,540.2,2,7,9,142.8191,132.63,3.71552
Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C(=O)C(C)(C)C)C(C(O)=NO)C3)cc2)c2c(n1)CCCC2,2.6,0.03,,,,544.24,2,7,6,141.9551,132.63,3.44112
Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(O)=NO)N3CCCCC3)cc2)c2ccccc2n1,2.76,,24,61.0632,,498.19,3,7,9,133.5048,124.35,3.60072
Cc1cc(COc2ccc(S(=O)(=O)NC3(C(O)=NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1,2.53,,6,15.2658,,526.19,3,7,9,138.1918,141.42,3.37332
Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(O)=NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1,2.92,,13,33.0759,,540.2,3,7,10,142.8088,141.42,3.76342
Cc1cc(COc2nc(=N)[nH]c3ccn(Cc4ccccn4)c23)no1,2.33,0.46,,,,336.13,2,7,5,88.8494,105.61,2.16259
Cc1cc(F)c(C(O)=Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,4.68,5.2,,,,445.2,1,7,6,122.6978,94.01,5.06792
Cc1cc(F)c(-c2ncc[nH]2)cc1N=C(O)c1ccc(OCc2ccccn2)cc1,4.75,0.11,,,,402.15,2,4,6,112.5555,83.39,5.13452
Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2c(F)cc(O)cc2oc1=O,5.44,,14,35.6202,,448.11,2,4,5,120.1556,87.74,5.44082
Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(CO)cc2oc1=O,5.09,,14,35.6202,,444.14,2,4,6,124.4556,87.74,5.08842
Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(N)cc2oc1=O,5.18,,10,25.443,,429.14,2,4,5,122.9452,93.53,5.17832
Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O,5.3,,11,27.9873,,430.12,2,4,5,120.1976,87.74,5.30172
Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2cc(F)c(O)cc2oc1=O,5.64,,28,71.2404,,450.09,2,5,5,117.4236,96.97,5.64232
Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)c(F)c2oc1=O,5.64,,11,27.9873,,450.09,2,5,5,117.4236,96.97,5.64232
Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O,5.5,0.0025,32,81.4176,,432.1,2,5,5,117.4656,96.97,5.50322
Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O,5.8,0.005,9,22.8987,,416.11,1,4,5,115.8008,76.74,5.79762
Cc1cc(N[C@H]2CCc3ccc(Cl)cc3C2)n2nc(C(C)(F)F)nc2n1,4.17,0.033,,,,377.12,1,5,3,95.9747,55.11,4.16722
Cc1cc(N=C(O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)ncn1,4.1,0.2,,,,465.29,1,5,6,130.8002,84.67,4.75212
Cc1cc(N=C(O)c2cnn3cccnc23)n(-c2cccc(Cl)c2)n1,3.13,0.042,,,,352.08,1,6,3,95.1238,80.6,3.51312
Cc1cc(N=C(O)c2sc(N)c(C(=N)O)c2C)ccc1F,2.44,0.09,,,,307.08,4,4,3,82.8887,102.69,3.60591
Cc1cc(N=c2nc(Sc3ccc(NC(=O)CN4CC[C@@H](C(=O)N5CCC(F)(F)C5)C4)cc3)[nH]n3cccc23)n[nH]1,,0.01,,,,581.21,3,8,7,147.9761,126.78,3.20552
Cc1cc(N2C[C@@H]3CC[C@H](C2)C3N=c2nc3c(O[C@@H](C)C(F)(F)F)cccn3[nH]2)sn1,4.15,0.01,,,,452.16,1,7,4,110.3167,70.81,3.57262
Cc1cc(N2C[C@@H]3CC[C@H](C2)C3N=c2nc3c(OCC(F)(F)C(F)(F)F)cccn3[nH]2)on1,3.93,0.02,,,,472.16,1,7,5,105.0577,83.95,3.35092
Cc1cc(N2C[C@@H]3CC[C@H](C2)C3N=c2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3[nH]2)sn1,4.78,0.002,,,,506.13,1,7,4,110.7237,70.81,4.20292
Cc1cc(N2C[C@@H]3CC[C@H](C2)C3N=c2nc3c(OCC(F)(F)F)cccn3[nH]2)sn1,3.76,0.017,,,,438.14,1,7,4,105.7217,70.81,3.18412
Cc1cc(N2C[C@@H]3CC[C@H](C2)C3N=c2nc3c(OCC(F)F)ccc(C(F)(F)F)n3[nH]2)ncn1,3.82,0.028,,,,483.18,1,7,5,110.5907,83.7,3.23922
Cc1cc(N2C[C@@H]3CC[C@H](C2)C3N=c2nc3n([nH]2)CCCC[C@H]3c2ccc(F)c(F)c2F)ncn1,4.44,0.054,,,,483.24,1,6,3,123.1347,74.99,3.85842
Cc1cc(N2C[C@@H]3CC[C@H](C2)C3N=c2nc3n([nH]2)CCCN3c2cc(F)cc(F)c2)ncn1,3.52,0.01,,,,452.22,1,7,3,119.1057,78.23,2.94532
Cc1cc(N2CCOCC2)cc2nc(-c3c(NC[C@@H](O)c4cccc(Cl)c4)ccnc3O)[nH]c12,3.86,0.059,,,,479.17,4,7,6,133.66,106.53,4.27442
Cc1cc(N2CCOCC2)cc2nc(-c3c(NCCn4cc(Cl)cn4)ccnc3O)[nH]c12,3.03,0.0105,,,,453.17,3,8,6,124.4852,104.12,3.43752
Cc1cc(-n2cnc3ccc(=N[C@@H](C)c4ncc(F)cn4)[nH]c32)n[nH]1,2.55,0.39,,,,338.14,2,6,3,88.2714,100.43,1.97612
Cc1cc(-n2nc(C3CCN(C(=O)[C@@H]4CN(C(C)(C)C)C[C@H]4c4ccc(F)cc4F)CC3)nc2C)ccc1Cl,6.04,0.11,,,,555.26,0,5,4,148.313,54.26,6.03584
Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(O)=NC(C)C)c1,3.73,0.007,,,,454.18,4,5,6,123.0717,120.83,4.30252
Cc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(O)=NC2CC2)c1,3.48,0.024,,,,452.17,4,5,6,120.9577,120.83,4.05652
Cc1cc(NC(=O)[C@H](O)c2cccc(Cl)c2)ccc1-c1cnc(N)c(C(O)=NC(C)C)c1,4.1,0.004,,,,452.16,4,5,6,128.1657,120.83,4.67772
Cc1cc(NC(=O)c2cccc(S(=O)(=O)N[C@H]3CCOC3)c2)ccc1F,2.45,0.081,,,,378.1,2,4,5,95.0777,84.5,2.45362
Cc1cc(NC(=O)c2cnn3ccc(=N)[nH]c23)n(-c2cccc(Cl)c2)n1,2.71,0.005,,,,367.09,3,6,3,96.6616,103.86,2.54169
Cc1cc(Nc2ccc(F)cc2)n(-c2nc(O)cc(C(F)(F)F)n2)n1,3.17,0.013,,,,353.09,2,6,3,80.2405,75.86,3.57782
Cc1cc(Nc2ccc3ccccc3c2)ccc1C(=O)Nc1cn(C(C)C)c(=O)n(C2(C(O)=N[C@H]3CC(=O)OC3O)CC2)c1=O,3.29,,9.8,24.93414,,611.24,4,10,8,169.4855,164.25,4.12792
Cc1cc(NC2CCOCC2)n(-c2nc(O)cc(C(F)(F)F)n2)n1,1.87,0.014,,,,343.13,2,7,3,78.0215,85.09,2.28602
Cc1cc(O[C@@H]2CCOC2)cc(C(=O)Nc2ccc(F)cn2)n1,2.34,0.07,,,,317.12,1,5,4,80.9742,73.34,2.34412
Cc1cc(O[C@@H]2CCOC2)cc(C(=O)Nc2nc(C)cs2)n1,2.57,0.08,,,,319.1,1,6,4,83.6302,73.34,2.57494
Cc1cc(O[C@H](CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1,7.94,3.60E-07,,,,555.26,2,3,10,149.738,75.63,7.93504
Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(C(F)F)cc2oc1=O,7.49,,11,27.9873,,532.09,1,5,7,127.4828,85.97,7.49472
Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O,6.26,0.0012,11,27.9873,,498.09,2,6,6,124.1906,106.2,6.26272
Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O,6.56,0.0016,7,17.8101,,482.1,1,5,6,122.5258,85.97,6.55712
CC1CC(OC(O1)C)OC(=O)C,1.3,,863,2195.7309,,174.09,0,4,1,41.265,44.76,1.047
Cc1cc(OC[C@@H]2CCN2)on1,0.72,0.918,,,,168.09,1,4,3,43.1427,47.29,0.72372
Cc1cc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)ccc1F,6.22,0.017,,,,641.15,1,4,6,135.6196,91.75,6.21602
CC1CC=C(C(C1(C)C)C=CC(=O)C)C,4.38,,,,,206.17,0,1,2,64.63,17.07,3.7601
CC1CC2=C(CC1(C)C(=O)C)C(CCC2)(C)C,4.98,,,,,234.2,0,1,1,71.844,17.07,4.5183
CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N,1.32,0.225,4.9,12.46707,0.485668356,365.06,2,4,3,92.3784,92.5,2.0834
Cc1cc2c(-c3cccnc3[O-])c(C(=O)O)n(Cc3cc4ccccc4nc3Cl)c2cc1F.[Na+],5.39,0.003,,,,483.08,1,5,4,122.1243,91.07,2.17652
Cc1cc2c(cc1O)CCN(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1,4.4,0.091,17,43.2531,,365.2,2,3,5,107.9136,60.77,4.40192
Cc1cc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2cc1O,6.06,,17,43.2531,,496.11,2,5,6,126.9226,96.97,6.06122
Cc1cc2c(cnn2[C@@H](CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1-c1ccc(C(F)(F)F)cc1Cl,7.52,0.0001,,,,571.18,2,4,9,148.54,84.22,7.52392
Cc1cc2c(N=c3cncc[nH]3)ccnc2cc1-c1cnc(N2CCCN(C)CC2)nc1,3.68,0.18,,,,426.23,1,7,3,125.6437,86.19,3.09762
Cc1cc2c(N=c3cncc[nH]3)ccnc2cc1-c1cnc(N2CCCNCC2)nc1,3.33,0.3,,,,412.21,2,7,3,121.0164,94.98,2.75542
Cc1cc2c(N=c3cncc[nH]3)ccnc2cc1-c1cnc(N2CCN(C)CC2)nc1,3.29,0.03,,,,412.21,1,7,3,121.0267,86.19,2.70752
Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccc(CN4CCN(C)CC4)cc31)N=C2O,3.77,7.5,,,,542.31,1,9,2,156.4018,96.83,4.33262
Cc1cc2cc(n1)-c1cnn(C)c1OCCC[C@@H](C)Cn1c(nc3ccccc31)N=C2O,4.03,0.5,,,,430.21,1,7,0,123.6278,90.35,4.58522
Cc1cc2cc(NC(=N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)N=C(O)c3ccc(C(=O)N(C)C)nc3)ccc2o1,3.04,0.12,,,,587.29,2,6,6,163.462,143.94,3.61422
Cc1cc2cc(NC(=NC#N)N[C@H]3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,2.39,0.013,,,,436.22,2,5,4,120.7904,113.97,2.5833
Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(=N)[nH]cc(F)c2c1,5.86,0.044,,,,611.25,5,6,4,166.5036,147.61,5.68849
Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(=N)[nH]cc(F)c2c1,6.25,0.033,,,,625.27,5,6,4,171.1206,147.61,6.07859
Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CCCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(=N)[nH]cc(F)c2c1,6.64,0.028,,,,639.29,5,6,4,175.7376,147.61,6.46869
Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CCCCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(=N)[nH]cc(F)c2c1,7.03,0.017,,,,653.3,5,6,4,180.3546,147.61,6.85879
Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(C(=O)O)CCOCC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(=N)[nH]cc(F)c2c1,5.87,0.058,,,,655.28,5,7,4,177.3226,156.84,5.70509
Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(C3(c4nn[nH]n4)CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(=N)[nH]cc(F)c2c1,5.33,0.018,,,,635.28,5,8,4,172.1475,164.77,5.16529
Cc1cc2ccc1[C@@H](C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)[C@@H]2Nc1ccc2c(=N)[nH]cc(F)c2c1,5.68,0.023,,,,631.23,4,7,4,168.1636,144.45,5.50839
Cc1cc2ncc(C(O)=NCC(C)(C)NCC(=O)N3CCC[C@H]3C#N)c(C)n2n1.Cl,0.96,0.7975,,,,433.2,2,7,6,116.1715,118.91,1.95532
Cc1cc2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c(C)n2n1,4.59,0.36,,,,385.23,0,5,4,117.171,46.32,4.58814
Cc1cc2oc(O)nc2cc1Cl.NC(CO)(CO)CO,2.08,0.024,,,,304.08,5,7,3,73.5966,132.97,0.15602
Cc1ccc([C@@H](C)Oc2cc3oc(=O)n(CCC(=O)O)c3cc2Cl)nc1.NC(CO)(CO)CO,3.57,0.022,,,,497.16,5,10,9,123.9296,181.27,1.22682
Cc1ccc([C@@H](C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)nc1.NC(CO)(CO)CO,4.34,0.003,,,,481.16,5,9,9,121.1686,172.16,2.00262
Cc1ccc([C@@H](C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)nn1,3.74,0.071,,,,361.08,1,6,6,90.7878,98.34,3.73682
Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(O)=NCc4ccc(F)cc4)c3N2)nc1,4.32,0.039,,,,433.15,2,5,4,106.5435,75.33,4.89072
Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(O)=NCc4ccc(F)cn4)c3N2)cc1,4.32,0.01,,,,433.15,2,5,4,106.5435,75.33,4.89072
Cc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(O)=NCc4ccc(F)cn4)c3N2)nc1,3.71,0.181,,,,434.15,2,6,4,104.3385,88.22,4.28572
Cc1ccc([C@H]2C[C@@H](C(F)F)n3ncc(C(O)=NCc4ccc(F)cc4)c3N2)nc1,4.02,0.043,,,,415.16,2,5,5,106.4925,75.33,4.59352
Cc1ccc(=[NH+]C(=O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)[n-]n1,4.1,0.1,,,,465.29,1,4,5,125.7061,84.33,1.23422
CC1CCC(C(=O)C1)C(C)(C)S,3.06,,,,,186.11,1,2,1,54.577,17.07,2.7001
Cc1ccc(C(=O)N(CCCN)[C@@H](c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1,5.59,0.000835,,,,516.23,1,5,9,150.0229,81.22,5.59492
Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1,6.53,0.223,12.1,30.78603,,516.22,1,4,9,150.2079,76.54,6.53392
Cc1ccc(C(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1,3.06,,11,27.9873,,500.21,2,6,6,133.3971,82.47,3.06462
Cc1ccc(C(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1,2.55,,10,25.443,,484.24,2,6,6,128.3451,82.47,2.55032
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(=N)[nH]c1,3.79,0.004,,,,508.22,3,5,4,133.7726,88.11,3.61589
CC1CCC(C(C1)OC(=O)C2=CC=CC=C2N)C(C)C,3.68,,,,,275.19,1,3,3,81.4009,52.32,3.8864
Cc1ccc(C(O)=Nc2cc(Br)ccc2C(=O)O)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1,5.82,0.002,,,,555.93,3,4,6,128.3766,116.06,6.19962
Cc1ccc(C(O)=Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1,4.31,0.003,,,,452.26,1,4,5,127.3468,69.03,4.69674
Cc1ccc(C(O)=NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O,3.87,0.079,,,,434.16,1,5,4,118.5878,72.41,4.44482
Cc1ccc(C(O)=NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O,3.87,0.07,,,,434.16,1,5,4,118.5878,72.41,4.44482
Cc1ccc(C(O)=NC2CC2)cc1-c1ccn2c(C(C)(C)C)nnc2c1,3.89,0.42,,,,348.2,1,4,3,104.0478,62.78,4.46922
Cc1ccc(C(O)=NC2CC2)cc1-n1cc[nH]c(=N[C@@H](c2ccccc2)[C@@H](C)CN(C)C)c1=O,3.78,0.6,,,,459.26,2,5,8,135.7785,85.98,3.78072
Cc1ccc(C(O)=NC2CC2)cc1-n1cc[nH]c(=N[C@@H](c2ccccc2)[C@@H](C)CN2CCCCC2)c1=O,4.71,0.38,,,,499.29,2,5,8,147.5155,85.98,4.70502
Cc1ccc(C(O)=NC2CC2)cc1-n1cc[nH]c(=N[C@@H](c2ccccc2)[C@@H](C)CN2CCN(C)CC2)c1=O,3.47,0.63,,,,514.31,2,6,8,151.1615,89.22,3.46652
Cc1ccc(C(O)=NC2CC2)cc1-n1cc[nH]c(=N[C@@H](c2ccccc2)[C@@H](C)CN2CCNCC2)c1=O,3.13,0.51,,,,500.29,3,6,8,146.5342,98.01,3.12432
Cc1ccc(C(O)=NC2CC2)cc1-n1cc[nH]c(=N[C@@H](c2ccccc2)[C@@H](C)CN2CCOCC2)c1=O,3.55,0.1,,,,501.27,2,6,8,144.4835,95.21,3.55132
Cc1ccc(C(O)=NC2CC2)cc1-n1cc[nH]c(=N[C@@H](c2ccccc2)[C@@H](C)CO)c1=O,3.21,0.3,,,,432.22,3,5,7,124.3103,102.97,3.21142
Cc1ccc(C(O)=NC2CC2)cc1-n1cc[nH]c(=N[C@@H]2CCCc3ccccc32)c1=O,3.92,0.08,,,,414.21,2,4,4,120.9985,82.74,3.91932
Cc1ccc(C(O)=NC2CC2)cc1-n1cc[nH]c(=NC(C)(C)c2ccccc2)c1=O,3.78,0.23,,,,402.21,2,4,5,118.3455,82.74,3.77702
Cc1ccc(C(O)=NC2CC2)cc1-n1cc[nH]c(=NC(C)(C)c2ccccc2OCCN2CCCC2)c1=O,4.25,0.35,,,,515.29,2,6,9,149.5145,95.21,4.25162
Cc1ccc(C(O)=NC2CC2)cc1-n1cc[nH]c(=NC2CC2)c1=O,2.01,0.71,,,,324.16,2,4,4,91.8995,82.74,2.00412
Cc1ccc(C(O)=NC2CC2)cc1-n1cc[nH]c(=Nc2ccccc2)c1=O,3.18,0.11,,,,360.16,2,4,4,104.9795,82.74,3.17342
Cc1ccc(C(O)=NC2CC2)cc1-n1cc[nH]c(=NCc2ccccc2OCCN2CCCC2)c1=O,3.52,0.54,,,,487.26,2,6,9,140.1925,95.21,3.51652
Cc1ccc(C(O)=NC2CC2)cc1-n1ccnc(N(C)Cc2ccccc2)c1=O,3.07,0.12,,,,388.19,1,5,6,115.3078,70.72,3.64432
Cc1ccc(C(O)=NC2CC2)cc1-n1ccnc(N2CCCC2c2ccccc2)c1=O,3.77,0.09,,,,414.21,1,5,5,122.5218,70.72,4.34942
Cc1ccc(C(O)=NC2CC2)cc1-n1ccnc(NCCc2ccccc2)c1=O,3.09,0.15,,,,388.19,2,5,7,115.3945,79.51,3.66252
Cc1ccc(C(O)=NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,2.34,0.69,,,,417.22,1,6,4,123.9748,73.96,2.91292
Cc1ccc(C(O)=Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(=N)[nH]cc2c1,5.46,0.013,,,,422.14,3,3,3,112.3912,85.12,5.67289
Cc1ccc(C(O)=Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(=NCCN3CCOCC3)[nH]cc2c1,5.62,0.05,,,,535.22,2,5,6,144.2255,86.1,5.42632
Cc1ccc(C(O)=Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(=N)[nH]cc2c1,5.77,0.005,,,,436.15,3,3,3,117.1282,85.12,5.98131
Cc1ccc(C(O)=Nc2cn3ncnc3c(CN3CCN(C(=O)C4CCCC4)[C@@H](C)C3)c2C)cn1,3.22,0.227,,,,475.27,1,7,5,133.9338,99.22,3.60034
Cc1ccc(C(O)=Nc2cn3ncnc3c(CN3CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)[C@@H](C)C3)c2C)cn1,4.16,0.139,,,,571.21,1,7,6,132.1928,99.22,4.54104
Cc1ccc(C(O)=Nc2cn3ncnc3c(O[C@H]3CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)[C@@H](C)C3)c2C)cn1,4.88,0.082,,,,572.2,1,7,6,130.5658,105.21,5.26664
Cc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C,4.74,0.045,7.9,20.09997,,391.16,2,3,7,116.7512,63.32,4.74044
Cc1ccc(C2=C(c3nn[nH]n3)C(O)=N[C@@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1,5.96,0.009,,,,525.16,2,5,7,121.8105,96.28,5.95822
Cc1ccc(C2=C(c3nn[nH]n3)C(O)=N[C@@](c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1,5.9,0.01,,,,553.19,2,5,9,131.0445,96.28,6.73842
Cc1ccc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)cn1,5.58,0.017,,,,526.13,1,6,5,130.6495,94.07,5.58102
Cc1ccc(-c2ccc(=N)[nH]n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.26,0.052,,,,411.17,3,5,6,117.5796,103.75,4.09089
Cc1ccc(-c2cnccc2-c2cnc(N=C(O)C(C)C)s2)c(Cl)c1,5.43,,,,,371.09,1,4,4,105.0898,58.37,6.07792
Cc1ccc(-c2ncccn2)c(C(=O)N2C[C@H](COc3ccc(F)cn3)CC[C@H]2C)c1,4.31,0.025,,,,420.2,0,5,5,115.1175,68.21,4.30582
Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)s1,5.15,0.011,,,,467.27,0,4,7,134.3104,29.54,5.15252
Cc1ccc(CC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)s1,5.98,0.01,,,,440.26,0,3,6,127.0674,26.3,5.97812
CC1CCC(CC1)NC(=O)N(CCCl)N=O,3.3,,,,,247.11,1,3,4,63.1727,61.77,2.4969
CC1CCC(CC1S)C(C)CS,3.35,,,,,204.1,2,2,2,62.296,0,3.2869
Cc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)cn1,4.88,0.139,,,,476.33,0,4,8,138.8454,42.43,4.87612
Cc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)c(C)n1,6.01,0.04,,,,463.33,0,3,7,136.3394,39.19,6.01014
Cc1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1,5.7,0.05,,,,449.32,0,3,7,131.6024,39.19,5.70172
Cc1ccc(CN=C(O)c2cc(C#CC(C)(C)O)cnc2NCc2ccc3c(c2)OCO3)cc1C(F)F,4.72,0.01,,,,507.2,3,6,7,136.3103,96.2,5.29562
Cc1ccc(CN2CC[C@@H](N3CC[C@@H](c4ccc(O)cc4)[C@H](F)C3)C2=O)cc1,3.63,0.06,,,,382.21,1,3,4,106.9348,43.78,3.62912
Cc1ccc(CN2CCC(F)(F)[C@H](CCc3ccccc3)C2)cc1C,5.39,0.005,,,,343.21,0,1,5,99.01,3.24,5.39344
Cc1ccc(CN2CCO[C@H](CSc3ccccc3)C2)cc1C,4.3,0.001,,,,327.17,0,3,5,98.099,12.47,4.29654
Cc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(O)=Nc3cccc(Cl)c3)CC2)cc1N,3.5,,19.6,49.86828,,574.21,4,7,11,154.7754,144.34,4.14869
Cc1ccc(N=C(O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)nc1,4.71,0.019,,,,464.29,1,4,6,133.0052,71.78,5.35712
Cc1ccc(N=C(O)c2cc(F)cc(C(F)(F)F)c2)cc1C(O)=Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1,5.94,0.036,,,,607.23,3,7,7,161.6993,109.47,6.71092
Cc1ccc(N=C(O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1,3.62,0.016,,,,363.11,1,6,4,97.2608,84.9,4.00042
Cc1ccc(N=C(O)C2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,2.79,,5,12.7215,,417.22,1,6,4,124.2348,73.96,3.44392
Cc1ccc(N=C(O)c2ccc3c(c2)OC(F)(F)O3)cc1C(O)=Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1,5.11,0.042,,,,601.22,3,9,7,162.9423,127.93,5.87452
Cc1ccc(N=C(O)c2cccc(C(F)(F)F)c2)cc1C(O)=Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1,5.8,0.033,,,,589.24,3,7,7,161.7413,109.47,6.57182
Cc1ccc(N=C(O)c2cccc(C(F)(F)F)c2C)cc1C(O)=Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1,6.11,0.019,,,,603.26,3,7,7,166.4783,109.47,6.88024
Cc1ccc(N=C(O)c2cccc(F)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.84,,11,27.9873,,471.21,1,6,4,137.0128,73.96,4.22132
Cc1ccc(N=C(O)c2cccc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.53,,20,50.886,,538.27,1,8,5,160.0868,86.43,3.91882
Cc1ccc(N=C(O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1,5.37,0.02,,,,528.18,2,7,8,150.32,96.28,5.75572
Cc1ccc(N=C(O)c2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.7,,6,15.2658,,453.22,1,6,4,137.0548,73.96,4.08222
Cc1ccc(N=C(O)c2ccccc2F)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.84,,7,17.8101,,471.21,1,6,4,137.0128,73.96,4.22132
Cc1ccc(N=C(O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1,3.93,0.02,,,,502.18,2,7,7,128.0876,100.3,4.31482
Cc1ccc(N=C(O)c2ccnc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,2.93,,17,43.2531,,539.26,1,9,5,157.8818,99.32,3.31382
Cc1ccc(N=C(O)c2ccoc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.29,,5,12.7215,,443.2,1,7,4,129.3208,87.1,3.67522
Cc1ccc(N=C(O)c2cscn2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.15,,7,17.8101,,460.17,1,8,4,132.7268,86.85,3.53872
Cc1ccc(N2CCN(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)c(=O)n4ccccc34)CC2)nc1,2.36,0.399,,,,475.26,2,7,5,135.86,90.18,2.35842
Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](C#Cc3ccc(F)cn3)CC[C@H]2C)c1,3.4,0.009,,,,403.18,0,5,2,110.3915,63.91,3.40222
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)csc4n3)CC[C@H]2C)c1,3.63,0.006,,,,447.18,0,8,3,125.5765,80.04,3.62984
Cc1ccc(NC(O)=NC2CCCCCC2)cc1Cl,4.49,0.003,,,,280.13,2,1,2,81.3655,44.62,4.69712
Cc1ccc(Nc2cc(=N[C@@H]3CCCC[C@@H]3N)[nH]nc2C(N)=O)nc1C,2.01,0.154,,,,355.21,4,6,4,99.8937,135.07,1.43464
Cc1ccc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(O)=N[C@@H](CC(=O)O)c1cccnc1,2.25,0.088,,,,476.22,4,8,9,133.108,141.73,3.08942
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(=O)n3[nH]2)c1,2.69,0.16,,,,457.18,2,6,4,122.5607,116.64,2.68676
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)c(C)n3n2)c1,3.7,0.014,,,,455.2,1,6,4,124.472,96.67,3.70188
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)c(C)cn3n2)c1,3.39,0.045,,,,441.18,1,6,4,119.735,96.67,3.39346
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C)cc(C)n3n2)c1,3.39,0.016,,,,441.18,1,6,4,119.735,96.67,3.39346
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)c(C)cn3n2)c1,3.96,0.017,,,,467.2,1,6,5,126.973,96.67,3.96244
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)cc(C)n3n2)c1,3.96,0.014,,,,467.2,1,6,5,126.973,96.67,3.96244
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCC[C@H]2c2cc3nc(C4CC4)ccn3n2)c1,3.65,0.03,,,,453.18,1,6,5,122.236,96.67,3.65402
Cc1ccc(O)c(C(O)=NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5C[C@H](C)N[C@H](C)C5)cc4CN4CCOCC4)c3)CC2)c1,6.18,0.013,,,,764.41,4,9,11,215.0995,131.78,6.75422
CC1CCC(Oc2ccc3ccc([C@H](C)N4C5CCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1,7.2,0.0018,,,,489.25,1,3,5,128.4218,49.77,7.2047
CC1CCC(Oc2nc(N)c3ncn([C@@H]4O[C@H](C)[C@@H](O)[C@H]4O)c3n2)CC1,1.01,0.27,,,,363.19,3,9,3,93.381,128.54,1.0051
Cc1ccc(OCC[N+]23CCC(CC2)[C@@H](OC(=O)[C@](C)(c2ccccc2)N2CCCCC2)C3)cc1,4.93,0.015,,,,477.31,0,4,8,138.2244,38.77,4.92732
Cc1ccc(S(=O)(=O)[C@@]2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1,6.08,0.013,,,,623.16,1,4,6,135.6616,91.75,6.07692
Cc1ccc(S(=O)(=O)Nc2c(C(O)=N[C@@H](C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1,4.45,0.027,,,,454.2,2,5,6,128.3713,96.58,5.02914
CC1CCC2(O1)C(=CCCC2(C)C)C,4.14,,,,,194.17,0,1,0,59.284,9.23,3.6904
CC1CCC2=C(C1)OC=C2C,4.3,,,,,150.1,0,1,0,44.634,13.14,2.71282
CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2)F)C(=O)O,1.6,,,,,261.08,1,3,1,68.1573,59.3,2.346
CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2C)F)C(=O)O,2.73,,,,,275.1,1,3,1,72.8943,59.3,2.65442
CC1CCC2=C3N1C=C(C(=O)C3=CC(=C2N4CCC(CC4)O)F)C(=O)O,1.38,,,,,360.15,2,5,2,95.6111,82.77,2.3071
CC1CCC2=NC=CN=C12,1.34,,,,,134.08,0,2,0,38.768,25.78,1.5263
CC1CCC23CCC(=O)C2C1(C(CC(C(C3C)O)(C)C=C)OC(=O)CO)C,2.59,,,,,378.24,2,5,3,101.7266,83.83,2.8852
Cc1ccc2c(c1)C(=O)N(c1ccc(N=C(O)c3occc3C)c(F)c1)C2=O,4.09,0.002,,,,378.1,1,4,3,100.9898,83.11,4.47244
Cc1ccc2c(c1)C(=O)N1CCCC[C@H]1c1cc3nc(C4CC(O)C4)cc(n3n1)N(C)CCN=C(O)CO2,2.59,0.112,,,,518.26,2,8,1,143.4721,115.79,3.42852
Cc1ccc2c(c1)C(=O)N1CCCCC1c1cc3nc(N4CCC4)cc(n3n1)N(C)CCN=C(O)CO2,2.56,0.064,,,,503.26,1,8,1,142.3203,98.8,3.40032
Cc1ccc2c(c1)CCCN2C(=O)SCC(O)=Nc1ccc(S(N)(=O)=O)cc1Cl,3.54,0.01,,,,453.06,2,5,4,117.249,113.06,4.18982
Cc1ccc2c(-c3cnc4[nH]cc(C(O)=NC(C)(C)CO)c4n3)nn(CCCN(C)C)c2c1,2.74,0.12,,,,449.25,3,7,8,130.8543,115.45,3.31022
Cc1ccc2c(-c3cnc4[nH]cc(C(O)=NC5(C)CCNC5)c4n3)nn(C)c2c1,2.3,0.04,,,,389.2,3,6,3,113.3912,104.01,2.87662
Cc1ccc2nc(C[N+]34CCC(CC3)[C@@H](OC(=O)[C@](C)(c3ccccc3)N3CCCCC3)C4)oc2c1,5.19,0.07,,,,488.29,0,5,6,139.1334,55.57,5.18972
Cc1cccc([C@@H]2CN(C3CCOCC3)C(=O)N2C2CCN(Cc3ccc(Oc4ccc(C(=O)O)cc4)nc3C)CC2)c1,5.81,0.043,,,,584.3,1,6,8,162.4503,95.44,5.81124
Cc1cccc(C)c1-c1ccc2nc(O)[nH]c2c1,3.14,2.1,,,,238.11,2,2,1,72.6685,48.91,3.55234
Cc1cccc(C)c1NC(O)=NCCCNC(C)C,2.68,0.86,,,2.321543928,263.2,3,2,6,82.2252,56.65,3.01744
Cc1cccc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN([C@H]3CCCC[C@@H]3O)C4=O)CC2)n1,4.86,0.01,,,,494.27,1,5,4,142.8603,80.46,4.8599
Cc1cccc(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(O)=NCCCN4CCCC4)c3)CC2)c1,5.11,0.023,,,,535.33,1,5,10,164.4528,66.1,5.6889
Cc1cccc(CCN2CCN(c3ccccc3-c3cccc(C(O)=NCCCN4CCCC4)c3)CC2)c1,5.24,0.053,,,,510.34,1,4,10,159.7378,42.31,5.81722
Cc1cccc(Cl)c1-c1ccc2nc(O)[nH]c2c1,3.49,0.9,,,,258.06,2,2,1,72.9415,48.91,3.89732
Cc1cccc(Cl)c1CN=C(O)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1,3.6,0.002,,,,434.05,5,7,5,109.2134,148.16,3.80242
Cc1cccc(Cl)c1N=c1[nH]c2cc(C(O)=Nc3cc(C(F)(F)F)ccc3F)c3c(c2[nH]1)CC(C)(C)O3,7.39,0.0003,,,,532.13,3,3,3,132.7002,85.76,7.19792
Cc1cccc(Cl)c1N=c1[nH]c2cc(C(O)=Nc3cc(C(F)F)ccc3F)c3c(c2[nH]1)CC(C)(C)O3,7.31,0.0008,,,,514.14,3,3,4,132.6552,85.76,7.11672
Cc1cccc(CN2C(=O)c3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3C[C@H]2C)n1,3.48,0.127,,,,442.22,1,8,5,124.9952,93.76,3.47854
Cc1cccc(N=C(O)c2cc(F)cc(C#N)c2)c1,3.26,0.017,,,,254.09,1,2,2,71.1198,56.38,3.6421
Cc1cccc(N=C(O)c2cc(F)cc(C#N)c2)n1,2.65,0.101,,,,255.08,1,3,2,68.9148,69.27,3.0371
Cc1cccc(N=C(O)c2cc(Oc3cncc(F)c3)cn3ccnc23)n1,3.62,0.024,,,,363.11,1,6,4,97.2608,84.9,4.00042
CC1CCCC(N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C,0.25,,,,,345.09,2,4,3,84.9054,92.5,1.8951
Cc1cccc(Nc2cc(=N[C@@H]3CCCC[C@@H]3N)[nH]nc2C(N)=O)n1,1.7,0.096,,,,341.2,4,6,4,95.1567,135.07,1.12622
Cc1cccc(OCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1,0.69,0.2,,,,353.22,4,6,9,95.6092,93.39,0.69342
Cc1cccc(S(=O)(=O)Nc2ccc(C)n(CC(O)=NCCONC(=N)N)c2=O)c1,-0.2,0.543,,,,436.15,5,7,9,113.3591,171.89,0.63711
Cc1cccc2nc(C(O)=NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6C[C@H](C)N[C@H](C)C6)cc5)c4)CC3)cn12,6.29,0.012,,,,689.35,3,8,9,196.0887,116.38,6.86412
Cc1ccccc1[C@@H]1C[C@H](N2CCOCC2)CC[C@H]1C(=O)N1CC(c2ccccc2)(c2ccccc2)C1.O=C(O)C(F)(F)F,5.41,0.02,,,,608.29,1,4,5,161.3758,70.08,6.04132
Cc1ccccc1C(=O)N=c1ccc(C#N)c[nH]1,2.51,0.025,,,,237.09,1,2,1,66.5802,69.01,1.9359
Cc1ccccc1C(O)=Nc1cc(C#Cc2ccccc2)ccn1,4.04,0.017,,,,312.13,1,2,2,96.6638,45.48,4.42612
Cc1ccccc1C(O)=Nc1cc(C#N)ccn1,2.51,0.359,,,,237.09,1,3,2,68.9568,69.27,2.898
Cc1ccccc1C(O)=Nc1cc(Cl)ccn1,3.3,0.134,,,,246.06,1,2,2,69.2518,45.48,3.67972
Cc1ccccc1C(O)=Nc1ccc(F)cn1,2.78,0.44,,,,230.09,1,2,2,64.1998,45.48,3.16542
Cc1ccccc1C(O)=Nc1cccc(F)n1,2.78,0.33,,,,230.09,1,2,2,64.1998,45.48,3.16542
Cc1ccccc1C(O)=Nc1cccc(N=C(O)CC(C)C)c1,4.23,0.04,,,,310.17,2,2,5,95.6256,65.18,5.26542
Cc1ccccc1C(O)=Nc1ncccn1,2.04,0.024,,,,213.09,1,3,2,62.0368,58.37,2.42132
Cc1ccccc1-c1cc(C(O)=NCCCN2CCCC2)c2c[nH]nc2n1,3.15,0.43,,,,363.21,2,4,6,108.3855,77.4,3.72382
Cc1ccccc1COc1nc2c(cc1-c1nc(=N)cc(N)[nH]1)c(C)nn2-c1ccccc1,4.24,0.002,,,,437.2,3,7,5,126.9618,118.49,4.06811
Cc1ccccc1N=C(O)Nc1ccc(CC(=O)N2C[C@@H](F)C[C@H]2COc2ccc(C(=O)O)cc2)cc1Cl,5.55,0.02,,,,539.16,3,4,8,143.5918,111.46,5.56472
Cc1ccccc1N=C(O)Nc1ccc(CC(=O)N2CCOC[C@H]2C(=O)N2CCC(CC(=O)O)CC2)cc1,,0.2,,,,522.25,3,5,7,142.5483,131.77,3.13582
Cc1ccccc1N=c1[nH]c2ccc(CC(=O)N3C[C@@H](F)C[C@H]3CO[C@H]3CC[C@H](C(=O)O)CC3)cc2o1,5.02,0.03,,,,509.23,2,5,7,135.0185,108.13,4.44322
Cc1ccccc1N=C1N=C(O)C(C(C)C)S1,3.06,0.004,,,,248.1,1,2,2,74.5548,44.95,3.71042
Cc1ccccc1N1CC(C)(C)N([C@H]2CNC[C@@H](C(O)=N[C@H](CC(C)C)c3ccc(F)cn3)C2)CC1=O.O=C(O)/C=C/C(=O)O,3.84,0.62,,,,625.33,4,7,9,169.9481,155.66,4.39012
CC1CCCCC1NC(=O)NC2=CC=CC=C2,3.8,,,,,232.16,2,1,2,70.0164,41.13,3.3868
CC1CCCCN1CCCOC(=O)C2=CC=C(C=C2)OC3CCCCC3,4.44,,,,,359.25,0,4,7,103.7285,38.77,4.8194
CC1CCCCN1CCCOC(=O)C2=CC=CC=C2.Cl,3.03,,,,,297.15,0,3,5,83.4755,29.54,3.5297
CC1CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F,3.11,,,,,263.17,0,2,5,74.8025,20.31,3.5205
Cc1ccnc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN([C@H]3CCCC[C@@H]3O)C4=O)CC2)c1,4.86,0.006,,,,494.27,1,5,4,142.8603,80.46,4.8599
Cc1ccnc(N=C(O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)c1,4.71,0.018,,,,464.29,1,4,6,133.0052,71.78,5.35712
Cc1ccnc(N=C(O)c2cccc(F)c2C)c1,3.09,0.276,,,,244.1,1,2,2,68.9368,45.48,3.47384
Cc1ccnc(N=C(O)c2ccccc2C)c1,2.95,0.299,,,,226.11,1,2,2,68.9788,45.48,3.33474
Cc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)[C@@H]3C)n1,3.8,0.085,,,,436.1,0,6,2,101.2955,76.8,3.79742
Cc1ccncc1CN(c1ccc(OCC(=N)O)cc1)C1CCN([C@H](C)CCN=C(O)c2c(C)cc(C#N)nc2C)CC1,3.82,0.11,,,,583.33,3,8,12,168.5823,141.95,5.44201
Cc1ccncc1CN(c1ccccc1)C1CCN([C@H](C)CCN=C(O)c2c(C)cc(C#N)nc2C)CC1,4.95,0.06,,,,510.31,1,6,9,152.7318,88.64,5.52794
CC1CCOC(C1)C=C(C)C,3.97,,,,,154.14,0,1,1,47.569,9.23,2.7677
Cc1ccoc1C(O)=Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1F,3.92,0.03,,,,382.08,1,4,3,96.2108,83.11,4.30312
Cc1ccoc1C(O)=Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1F,4.09,0.009,,,,378.1,1,4,3,100.9898,83.11,4.47244
Cc1ccoc1C(O)=Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1,4.43,0.051,,,,398.05,1,4,3,101.2628,83.11,4.81742
Cc1ccoc1C(O)=Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)cc1F,3.92,0.027,,,,382.08,1,4,3,96.2108,83.11,4.30312
Cc1ccoc1C(O)=NCCc1csc(-c2ccccc2)n1,3.68,0.05,,,,312.09,1,4,5,88.7318,58.62,4.25882
Cc1cn([C@H]2CCCN([C@H](CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)nc1O,5.91,0.032,,,,583.17,2,7,7,149.1731,104.89,6.32472
Cc1cn([C@H]2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)nc1O,3.02,0.01,,,,491.09,2,8,5,121.5614,121.96,3.43442
CC1CN(C(=O)c2nsc3cc(N=c4[nH][nH]c5cccnc45)ccc23)CC(C)O1,3.56,0.013,,,,408.14,2,6,2,111.1999,99.26,2.9825
Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)c(F)c2)cn1,4.8,0.013,,,,502.15,0,6,4,119.441,68.84,4.80022
Cc1cn(-c2ccc3c(c2)C(O)=Nc2cccc(n2)-c2nncn2CCCCO3)cn1,3.26,0.021,,,,415.18,1,8,1,115.1088,103.24,3.64312
Cc1cn(CC(=O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)c(C)n1,3.2,0.12,,,,475.18,0,9,7,123.2995,108.03,3.20084
Cc1cn(CC(=O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)cn1,2.89,0.31,,,,461.16,0,9,7,118.5625,108.03,2.89242
CC1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F,-0.2,,,,,417.13,2,5,3,106.056,74.57,2.9043
CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F,0.9,0.8,,,1.405377095,375.16,2,6,4,99.626,83.8,1.9804
CC1CN(NC1=O)C2=CC=CC=C2,1.45,,,,,176.09,1,2,1,51.0947,32.34,1.1739
CC1CN1P(=O)(N2CC2C)N3CC3C,0.84,,,,,215.12,0,1,3,56.1105,26.1,1.2068
Cc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)[nH]1,4.5,0.012,11.8,30.02274,,459.2,3,8,5,128.1671,111.94,3.92232
Cc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2cc(Cc3ccccn3)ns2)[nH]1,3.61,0.009,,,,388.12,2,7,4,106.2414,99.91,3.03562
Cc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2ccc(C(=O)N3CCNCC3)cc2F)[nH]1,2.36,,2,5.0886,,420.18,3,6,3,112.2576,106.47,1.77782
CC1CN2c3c(cc4c(C(C)(C)C)noc4c3F)CC3(C(O)=NC(=O)N=C3O)C2C(C)O1,2.16,0.042,,,,444.18,2,5,0,115.4706,120.75,3.8357
CC1CN2c3c(cc4c(C5CC5)noc4c3F)CC3(C(O)=NC(=O)N=C3O)C2C(C)O1,1.73,0.052,,,,428.15,2,5,1,108.7456,120.75,3.4156
Cc1cn2cc(N=C(O)c3ccc(N4CCNC(C)C4)cc3F)nc2c(C)n1,2.54,0.186,,,,382.19,2,6,3,107.3645,78.05,2.91964
Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(C#N)C1,3.39,0.02,,,,527.15,1,8,5,136.587,123.7,3.3898
Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(F)C1,3.59,0.033,,,,520.15,1,7,5,132.38,99.91,3.58812
Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(N)C1,2.58,0.056,,,,517.17,2,8,5,135.4594,125.93,2.57732
Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(O)C1,2.61,0.055,,,,518.15,2,8,5,133.4908,120.14,2.61092
Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC[C@@H](N)C1,2.97,0.043,,,,531.18,2,8,5,140.0764,125.93,2.96742
Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(F)(F)C1,4.28,0.0064,,,,552.15,1,7,5,137.048,99.91,4.27542
Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC1,3.64,0.018,,,,502.16,1,7,5,132.101,99.91,3.64012
Cc1cn2nc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCCC1,4.03,0.0094,,,,516.17,1,7,5,136.718,99.91,4.03022
Cc1cn2nc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)cc2nc1C,3.09,0.058,,,,427.17,1,6,4,114.998,96.67,3.08504
Cc1cnc(C)n1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1,3.2,0.1,,,,475.18,0,9,7,123.2995,108.03,3.20084
Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCC[C@@H](C)CC(=O)O,6.08,0.001,,,,476.19,1,5,11,120.7728,73.58,6.07522
Cc1cnc(N=C(O)C[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1,4.1,0.04,,,,465.29,1,5,6,130.8002,84.67,4.75212
Cc1cnc(N=C(O)NC23CC4CC(CC(C4)C2)C3)s1,3.54,0.002,,,,291.14,2,3,2,80.6135,57.51,3.55542
Cc1cnc(NCCc2ccccn2)c(=O)n1CC(O)=NCc1cc(Cl)ccc1OCC(O)=NC1CC1,2.23,0.01,,,,524.19,3,8,12,143.4653,134.22,3.90912
Cc1cnc(NCCc2ccccn2)c(=O)n1CC(O)=NCc1cccc(Cl)c1,2.57,0.06,,,,411.15,2,6,8,114.8845,92.4,3.41142
Cc1cnc2c(C(O)=NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1,1.28,0.3,,,,368.2,2,7,6,105.7866,99.66,1.85434
Cc1cnc2c(C(O)=NCCO)cn(Cc3ncnc(OC(F)F)c3C)c2c1,1.81,0.3,,,,391.15,2,7,7,98.0916,105.65,2.38974
Cc1cncc(=Nc2ccnc3cc(-c4cnc(N5CCCN(C)CC5)nc4)ccc23)[nH]1,3.68,0.23,,,,426.23,1,7,3,125.6437,86.19,3.09762
CC1CNCC(O1)C,1.04,,,,,115.1,1,2,0,32.8787,21.26,0.3832
CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl,4.3,0.0115,30.6,77.85558,,405.06,0,6,5,101.177,58.4,4.6655
CC1COC2(N1CC(=O)NC3=C2C=C(C=C3)Cl)C4=CC=CC=C4Cl,3.36,,,,,362.06,1,3,1,94.4337,41.57,3.8673
CC1COC2=CC=CC=C2N1,2.08,,,,,149.08,1,2,0,45.0217,21.26,1.8794
CC1COC2=CC=CC=C2N1C(=O)C(Cl)Cl,2.7,,,,,259.02,0,2,1,64.379,29.54,2.6042
CC1COCC2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C,5.89831,,,,,258.2,0,1,0,79.729,9.23,4.5252
Cc1csc(N=C(O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1,4.18,0.014,,,,397.08,1,6,4,102.4478,84.15,4.56612
Cc1csc(N=C(O)c2cc(F)cc(C#N)c2)n1,2.71,0.016,,,,261.04,1,4,2,66.7918,69.27,3.0986
Cc1csc(N=C(O)NC23CC4CC(CC(C4)C2)C3)n1,3.54,0.003,,,,291.14,2,3,2,80.6135,57.51,3.55542
Cc1csc(NC(O)=NC2C3CC4CC(C3)CC2C4)n1,3.4,0.007,,,,291.14,2,3,2,81.3705,57.51,3.60212
Cc1csc2nc([C@H](C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12,3.71,0.17,,,,421.11,2,8,4,113.1914,100.86,3.70992
Cc1csc2nc(N3CC[C@@H](C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc(N)c12,2.9,0.015,,,,448.18,1,9,3,125.2519,106.06,2.90362
Cc1n[nH]c(C)c1[C@H](C)N=C(O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1,4.25,0.04,,,,472.18,2,6,6,120.9825,101.21,5.09054
Cc1n[nH]c(C)c1N=C(O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1,4.89,0.05,,,,449.15,4,6,7,126.3896,129.6,4.90771
Cc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)N=c2nc[nH]s2)cc1C#N,4.72,0.0015,,,,506.04,2,7,5,114.2072,136.88,4.1421
CC1N2C3=CC(=C(C=C3C(=O)C(=C2S1)C(=O)O)F)N4CCN(CC4)CC5=C(OC(=O)O5)C,1.15,,,,,461.11,1,9,4,115.1643,109.13,2.63982
CC1N2C3=CC(=C(C=C3C(=O)C(=C2S1)C(=O)O)F)N4CCNCC4,1.07,,,,,349.09,2,6,2,90.776,74.57,1.8726
Cc1nc([C@]2(c3cnn(C)c3)N[C@@H](c3ncc(-c4ccc(F)cc4)[nH]3)Cc3c2[nH]c2ccccc32)no1,4.3,0.008,,,,494.2,3,7,4,133.9861,113.24,4.30092
Cc1nc(C(=O)N=c2ccnc(Cl)[nH]2)c(C)n1-c1ccc(F)cc1,3.32,,0.99,2.518857,,345.08,1,4,2,86.4872,75.93,2.74584
Cc1nc(C)c(C(=O)N2CCCCC2(C)c2nc(O)c(O)c(C(O)=NCc3ccc(F)cc3)n2)s1,3.16,0.13,,,,499.17,3,8,5,128.4589,132.03,4.14654
Cc1nc(C)c(C(=O)N2CCCCC2c2nc(O)c(O)c(C(O)=NCc3ccc(F)cc3)n2)s1,2.99,0.1,,,,485.15,3,8,5,123.8479,132.03,3.97244
Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(=N)O,3.54,0.006,,,,379.19,3,4,4,105.8483,107.16,4.32041
Cc1nc(C)c(-c2ccc(-c3ccc([C@H](C)C(=O)O)cc3Cl)cc2)nc1C(=N)O,4.37,0.008,,,,409.12,3,4,5,112.8963,107.16,5.15231
Cc1nc(C)c(-c2ccc(C3CCC(CC(=N)O)CC3)cc2)nc1C(=N)O,3.01,0.13,,,,366.21,4,4,5,106.071,113.94,4.84298
Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(=N)O,3.61,0.047,,,,367.19,3,4,5,103.3513,107.16,4.39231
Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3Cl)c(Cl)c2)nc1C(=N)O,4.46,0.003,,,,429.06,3,4,5,113.1953,107.16,5.24471
Cc1nc(C)c(-c2ccc(C3CCC(CC(O)=NC(C)(C)C(=O)O)CC3)cc2)nc1C(=N)O,3.5,0.078,,,,452.24,4,5,7,127.4941,139.75,5.12741
Cc1nc(C)c(-c2ccc(C3CCC(CC(O)=NS(C)(=O)=O)CC3)cc2)nc1C(=N)O,2.6,0.11,,,,444.18,3,5,6,120.6231,136.59,4.22381
Cc1nc(C)c(-c2ccc(C3CCC(Cc4nn[nH]n4)CC3)cc2)nc1C(=N)O,2.89,0.009,,,,391.21,3,6,5,108.9802,124.32,3.67341
Cc1nc(C)c(-c2ccc(C3CCC(CCO)CC3)cc2)nc1C(=N)O,3.52,0.03,,,,353.21,3,4,5,102.8013,90.09,4.30001
Cc1nc(C)c(-c2ccc3c(c2)CCC32CCC(CC(=O)O)CC2)nc1C(=N)O,3.71,0.013,,,,393.21,3,4,4,110.6093,107.16,4.49271
Cc1nc(C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O,7.69,,26,66.1518,,670.2,1,5,9,177.6451,104.64,7.69312
Cc1nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)nc(=N)[nH]1,2.49,0.002,,,,469.06,4,8,6,113.9746,152.64,2.31829
Cc1nc(-c2ccc3c(c2)CC[C@H]3N=C(O)c2cnn(C)c2)no1,2.2,0.14,,,,323.14,1,6,3,87.9068,89.33,2.77062
Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1,6.38,0.33,,,,575.2,0,5,5,148.586,54.26,6.38082
Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1,6.04,0.05,,,,555.26,0,5,5,148.313,54.26,6.03584
Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1,5.87,0.32,,,,559.23,0,5,5,143.534,54.26,5.86652
Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1,5.78,0.245,,,,547.17,1,5,4,139.0864,77.04,5.77792
Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1,5.43,0.076,,,,527.23,1,5,4,138.8134,77.04,5.43294
Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@](C)(N)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1,5.26,0.205,,,,531.2,1,5,4,134.0344,77.04,5.26362
Cc1nc(C2CCN(C(=O)[C@@H]3C[C@@H](N(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1,5.65,0.22,,,,541.24,0,5,5,143.696,54.26,5.64574
Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2)n1,5.73,0.25,,,,541.24,0,5,4,143.576,54.26,5.72742
Cc1nc(C2CCN(C(=O)[C@@H]3CN(C(C)(C)C)C[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(F)c2)n1,5.35,0.7,,,,543.26,0,5,4,138.482,54.26,5.35222
Cc1nc(C2CCN(C(=O)[C@@H]3CNC[C@H]3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2)n1,4.22,0.12,,,,485.18,1,5,4,125.1197,63.05,4.21652
Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)CC2)n1,2.44,0.01,,,,366.25,0,6,4,107.862,48.39,2.44122
Cc1nc(CN2CCC[C@H]2c2ncccc2C)cc(N2CCN(C)CC2)n1,2.58,0.05,,,,366.25,0,6,4,107.838,48.39,2.57734
Cc1nc(COc2ccc(C[C@H](N=C(O)O[C@H]3CO[C@H]4OCC[C@@H]34)[C@H](O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1,,0.02,,,,703.22,2,12,14,176.0214,158.47,4.07012
Cc1nc(N)c2ncn([C@@H]3O[C@H](CN(C)C/C=C\CN)[C@@H](O)[C@H]3O)c2n1,-1.22,0.588,,,,363.2,4,10,6,96.0874,148.57,-1.21718
Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(N=C(O)/C=C/c3ccc(Cl)cc3)cc12,,0.005,,,,462.18,2,5,5,133.6056,81.84,5.63432
Cc1nc(N2CCCC2)ncc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1,4.63,0.19,,,,401.26,0,5,5,122.926,45.15,4.62722
Cc1nc(Nc2ccc(C(=O)O)cc2)ncc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1,5.5,0.11,,,,604.26,2,7,8,163.727,111.13,5.50252
Cc1nc(Nc2nc3cc(N4CCN(C)CC4)ncc3[nH]2)cc(C2CC2)c1F,3.17,0.051,11.3,28.75059,,381.21,2,6,4,107.7884,72.97,3.17322
Cc1nc(Nc2ncc(C(=O)N=c3c(C)c[nH]cc3Cl)s2)cc(N2CCN(CCO)CC2)n1,2.71,0.02,,,,488.15,3,9,6,128.3377,122.63,2.13044
Cc1nc(Nc2ncc(C(O)=Nc3c(C)nn(C)c3C)s2)cc(N2CCN(CCO)CC2)n1,1.7,0.05,,,,471.22,3,11,7,129.4123,127.82,2.08606
Cc1nc(Nc2ncc(C(O)=Nc3c(C)noc3C)s2)cc(N2CCN(CCO)CC2)n1,1.96,0.06,,,,458.18,3,11,7,122.7073,136.03,2.34056
Cc1nc(Nc2ncc(C(O)=Nc3c(Cl)ccnc3C)s2)cc(NN2CCN(CCO)CC2)n1,2.53,0.07,,,,503.16,4,11,8,133.697,134.92,2.91504
Cc1nc(Nc2ncc(C(O)=Nc3ncccc3C)s2)cc(N2CCN(CCO)CC2)n1,2.06,0.09,,,,454.19,3,10,7,125.7043,122.89,2.43914
Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(Cl)c2)CC1,6.16,0.043,,,,604.25,1,6,8,162.7233,95.44,6.15622
Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2cccc(F)c2)CC1,5.64,0.052,,,,588.27,1,6,8,157.6713,95.44,5.64192
Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1,5.5,0.067,,,,570.28,1,6,8,157.7133,95.44,5.50282
Cc1nc(Oc2ccc(C(N)=O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1,4.9,0.106,,,,569.3,1,6,8,159.2719,101.23,4.90352
Cc1nc(Sc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1,5.86,0.057,,,,586.26,1,6,8,161.7623,86.21,5.86172
Cc1nc2c([C@H](C)c3ccc(C(C)(C)C)cc3)nn(CCF)c2c(=O)[nH]1,3.85,0.009,,,,356.2,1,4,4,101.5197,63.57,3.84682
Cc1nc2c([C@H](C)c3ccc(C(F)(F)F)c(F)c3)nn(CCO)c2c(=O)[nH]1,2.73,0.03,,,,384.12,2,5,4,88.8905,83.8,2.73002
Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CC[C@@H]([C@H](C)N)C4)c(F)cc3c2o1,3.75,0.244,,,,404.14,1,6,3,107.7204,77.29,3.75202
Cc1nc2c(-c3ccccc3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc2ncccc2c1,5.88,0.0003,,,,428.16,1,4,3,132.1587,63.05,5.88022
Cc1nc2c(N3CCCCC3)c(-c3ccccc3)[nH]n2c(=O)c1-c1ccc(O)cc1,4.36,0.00095,,,,400.19,2,5,3,119.1505,73.63,4.36092
Cc1nc2c[nH]c3nccc-3c2n1[C@@H]1CCC[C@@H](O)C1,2.7,0.6,,,,270.15,2,4,1,76.7495,66.73,2.64862
Cc1nc2cc([C@@H]3CCCCN3C(=O)c3c(Cl)cccc3NS(C)(=O)=O)[nH]n2c(=O)c1C,3.03,0.053,,,,477.12,2,6,4,122.8337,116.64,3.03174
Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(Br)ccc3NS(C)(=O)=O)[nH]n2c(=O)c1C,3.14,0.044,,,,521.07,2,6,4,125.5237,116.64,3.14084
Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(C(F)(F)F)ccc3NS(C)(=O)=O)[nH]n2c(=O)c1C,3.4,0.029,,,,511.15,2,6,4,122.8257,116.64,3.39714
Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(-c4ccccc4)ccc3NS(C)(=O)=O)[nH]n2c(=O)c1C,4.05,0.006,,,,519.19,2,6,5,143.2597,116.64,4.04534
Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)[nH]n2c(=O)c1C,3.03,0.072,,,,477.12,2,6,4,122.8337,116.64,3.03174
Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cc(F)ccc3NS(C)(=O)=O)[nH]n2c(=O)c1C,2.52,0.095,,,,461.15,2,6,4,117.7817,116.64,2.51744
Cc1nc2cc([C@@H]3CCCCN3C(=O)c3cccc(F)c3NS(C)(=O)=O)[nH]n2c(=O)c1C,2.52,0.059,,,,461.15,2,6,4,117.7817,116.64,2.51744
Cc1nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)[nH]n2c(=O)c1C,2.38,0.065,,,,443.16,2,6,4,117.8237,116.64,2.37834
Cc1nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn2c(C)c1C,3.39,0.021,,,,441.18,1,6,4,119.735,96.67,3.39346
Cc1nc2ccc(C(O)=NC3CN(c4cc(Cl)ncc4Cl)C3)cn2c1C,3.27,0.03,,,,389.08,1,5,3,104.0898,66.02,3.84634
Cc1nc2cnc(C(O)=NC3CN(c4cc(Cl)ncc4Cl)C3)cn2c1C,2.67,0.04,,,,390.08,1,6,3,101.8848,78.91,3.24134
Cc1nc2ncccc2cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1,5.18,0.44,,,,382.22,0,4,4,118.985,41.91,5.18022
Cc1ncc(C(=N)O)nc1-c1ccc(C2CCC(CC(=O)O)CC2)cc1,3.3,0.057,,,,353.17,3,4,5,98.6143,107.16,4.08389
Cc1ncc(C(O)c2c3cc(Cl)cc(C)c3nc3n[nH]c(C)c23)cn1,3.56,,2,5.0886,,353.1,2,5,2,96.7095,87.58,3.56146
Cc1ncc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)[nH]1,4.92,0.032,,,,398.17,2,4,6,116.4619,79.9,4.91984
Cc1ncc(Cl)c(N2CC[C@@H](C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1,2.76,0.05,,,,411.16,0,7,3,110.4665,80.04,2.76012
Cc1ncc(N=C(O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(N2CCOCC2)c1,5.12,0.02,,,,542.21,1,7,6,139.9758,89.3,5.50152
Cc1ncc[nH]c1=Nc1ccnc2cc(-c3cnc(N4CCCN(C)CC4)nc3)ccc12,3.68,0.42,,,,426.23,1,7,3,125.6437,86.19,3.09762
Cc1nccn1-c1ccc(N=C(O)c2cc(C(F)(F)F)nn2-c2ccc3o[nH]c(=N)c3c2)c(F)c1,4.5,0.02,,,,485.12,3,7,4,115.6282,121.01,4.71439
Cc1nccn1CC(=O)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1,2.89,0.25,,,,461.16,0,9,7,118.5625,108.03,2.89242
Cc1nccnc1-c1ccc(CC(O)=N[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1,4.21,0.032,,,,430.16,1,5,7,110.1748,80.49,5.04832
Cc1ncn(-c2ccc(C(O)=N[C@@H]3CCN(c4ncc(Cl)c5c(=N)[nH]oc45)C3)c(Cl)c2)n1,3.01,0.002,,,,472.09,3,8,4,120.1142,132.21,3.41479
Cc1ncn(-c2ccc(C(O)=N[C@H]3[C@H]4CC[C@H]3N(c3ncc(Cl)c5cnoc35)C4)c(Cl)c2)n1,3.82,0.041,,,,483.1,1,8,4,124.7318,105.46,4.39072
Cc1ncn(-c2noc3c(F)c4c(cc23)CC2(C(O)=NC(=O)N=C2O)[C@H]2[C@H](C)O[C@H](C)CN42)n1,0.75,0.053,,,,469.15,2,8,1,116.4246,151.46,2.42732
Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)cn3)c(=O)n([C@@H](C)C3CC3)c2n1,3.21,0.05,,,,532.2,1,11,8,141.4395,145.51,3.21092
Cc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,-0.16,0.71,,,,318.13,3,8,2,81.7514,105.56,-0.15708
Cc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.1,0.41,,,,305.1,3,8,2,75.0464,113.77,0.09742
Cc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(O)=NC(=O)N=C1O)[C@H]1[C@H](C)O[C@H](C)CN31,0.75,0.098,,,,469.15,2,8,1,116.4246,151.46,2.42732
Cc1nn(C)c(CNC(C)C)c1N=C(O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1,5.09,0.04,,,,520.23,4,8,10,148.2486,130.77,5.10769
Cc1nn(C)c2cc(N=c3[nH][nH]c4cccnc34)ccc12,2.9,0.058,,,,278.13,2,4,1,81.1184,74.65,2.31852
Cc1nn(C)c2ccc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(O)=NC4(C#N)CC4)[C@H](C)C3)cc12,2.9,0.25,,,,462.27,1,6,4,131.9288,97.75,3.7379
Cc1nn(C)cc1-c1ccc2cc(CCN3CCC[C@H]3C)ccc2n1,3.97,0.25,,,,334.22,0,4,4,102.655,33.95,3.97052
Cc1nn(C)cc1N=C(O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1F,3.89,0.14,,,,409.19,2,5,5,111.429,96.16,4.53502
Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C#N)cc2)c1C(O)=N[C@@H](C)C(C)(C)C,4.16,0.08,,,,483.17,2,6,6,128.3073,120.37,4.7315
Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(F)nc1,4.27,5.00E-05,47,119.5821,,511.22,2,8,8,136.3022,106.73,4.26694
Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(O)=N[C@@H](C)C(C)(C)C,4.39,0.075,,,,488.25,2,6,7,133.3623,105.81,4.96042
Cc1nn(-c2cnc(OCC(C)C)c(Cl)c2)c2ccc(C(O)=NS(C)(=O)=O)cc12,3.11,2.00E-05,,,,436.1,1,6,6,112.9546,106.67,3.68132
Cc1nn(-c2nc(O)cc(C(F)(F)F)n2)c(C)c1N1CCOCC1,1.43,0.03,,,,343.13,1,7,2,78.3268,76.3,1.84014
Cc1nnc(C(=O)NC(C)(C)c2nc(C(O)=NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[Na+],0.91,0.83,,,,466.14,2,9,6,107.721,158.56,-2.14168
Cc1nnc(C)c2cc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(O)=NC4(C#N)CC4)[C@H](C)C3)ccc12,3.26,0.49,,,,474.27,1,6,4,135.4898,105.71,4.10282
Cc1nnc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)[nH]c2=N[C@H](CO)c2ccccc2)o1,4.13,0.02,,,,472.19,3,9,6,126.6147,138.52,3.55152
Cc1nnc2ccc(C(O)=NC3CN(c4cc(Cl)ncc4Cl)C3)cc2c1C,3.57,0.06,,,,401.08,1,5,3,108.4358,74.5,4.14184
Cc1nnc2ccc(C(O)=NC3CN(c4ccc(F)c(F)c4)C3)cc2c1C,3.14,0.051,,,,368.14,1,4,3,100.5368,61.61,3.71824
Cc1nnc2ccc(C(O)=NC3CN(c4ncc(C#N)cc4Cl)C3)cc2c1C,2.79,0.03,,,,392.12,1,6,3,108.1408,98.29,3.36012
Cc1nnc2ccc(C(O)=NC3CN(c4ncc(Cl)cc4F)C3)cc2c1C,3.05,0.032,,,,385.11,1,5,3,103.3838,74.5,3.62754
Cc1nnc2ccc(C(O)=NC3CN(c4ncc(F)cc4Cl)C3)cc2c1C,3.05,0.048,,,,385.11,1,5,3,103.3838,74.5,3.62754
Cc1noc(C)c1CCC1CCN(S(=O)(=O)C[C@](C)(C[C@H](C)c2ncc(F)cn2)N(O)C=O)CC1,,0.11,,,,511.23,1,8,11,125.4983,129.73,2.99504
Cc1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)[nH]c2=N[C@H](CO)c2ccccc2)n1,4.13,0.009,,,,472.19,3,9,6,126.6147,138.52,3.55152
Cc1noc(N2C[C@@H]3CC[C@H](C2)C3N=c2nc3c(OCC(F)(F)C(F)(F)F)cccn3[nH]2)n1,3.32,0.055,,,,473.16,1,8,5,102.8527,96.84,2.74592
Cc1noc(N2C[C@@H]3CC[C@H](C2)C3N=c2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3[nH]2)n1,3.71,0.017,,,,491.15,1,8,4,102.9077,96.84,3.12942
Cc1noc2c(Cl)c3c(cc12)CC1(C(O)=NC(=O)N=C1O)C1C(C)OC(C)CN31,1.68,0.03,,,,418.1,2,5,0,106.5596,120.75,3.36092
Cc1noc2c(F)cc(N=c3[nH][nH]c4cccnc34)cc12,3.29,0.029,,,,283.09,2,4,1,74.3714,82.86,2.71212
Cc1noc2c(F)cc(N=c3[nH][nH]c4ncccc34)cc12,3.29,0.028,,,,283.09,2,4,1,74.3714,82.86,2.71212
Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1N(c1ccc(C#N)cc1)CC2CC(=N)O,4.03,0.01,,,,438.18,2,7,4,124.7545,114.96,5.08287
Cc1noc2c1-c1ccc(-c3cnn(CC(=N)O)c3)cc1N(c1ccc(C#N)cc1)CC2C,4.13,0.01,,,,438.18,2,7,4,124.8305,114.96,5.17567
Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(=N)[nH]c1)=N[C@H]2CC(=N)O,3.07,0.006,,,,381.13,4,6,3,104.0269,122.11,3.9534
Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(C#N)cc1)=N[C@H]2CC(=N)O,3.97,0.041,,,,390.12,2,6,3,108.5365,106.26,5.01751
Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=N)O,4.75,0.006,,,,399.08,2,5,3,108.8315,82.47,5.79923
Cc1noc2c1-c1sc(C)c(C)c1C(c1ccccc1)=N[C@H]2CC(=N)O,4.1,0.018,,,,365.12,2,5,3,103.8215,82.47,5.14583
Cc1noc2ccc(N=c3[nH][nH]c4cc(F)cnc34)cc12,3.29,0.054,,,,283.09,2,4,1,74.3714,82.86,2.71212
Cc1noc2ccc(N=c3[nH][nH]c4cccnc34)cc12,3.15,0.062,,,,265.1,2,4,1,74.4134,82.86,2.57302
Cc1noc2ccc(N=c3[nH][nH]c4ncc(F)cc34)cc12,3.29,0.054,,,,283.09,2,4,1,74.3714,82.86,2.71212
Cc1noc2ccc(N=c3[nH][nH]c4ncccc34)cc12,3.15,0.066,,,,265.1,2,4,1,74.4134,82.86,2.57302
Cc1noc2ccc(N=c3[nH]nc4[nH]ccnc3-4)cc12,2.55,0.066,,,,266.09,2,5,1,71.3244,95.75,1.91962
Cc1nsc(N2C[C@@H]3CC[C@H](C2)C3N=c2nc3c(O[C@@H](C)C(F)(F)F)cccn3[nH]2)n1,3.55,0.028,,,,453.16,1,8,4,108.1117,83.7,2.96762
Cc1nsc(N2C[C@@H]3CC[C@H](C2)C3N=c2nc3c(OCC(F)(F)F)cccn3[nH]2)n1,3.16,0.028,,,,439.14,1,8,4,103.5167,83.7,2.57912
Cc1nsc(N2C[C@@H]3CC[C@H](C2)C3N=c2nc3c(OCCC(F)(F)F)cccn3[nH]2)n1,3.55,0.03,,,,453.16,1,8,5,108.1337,83.7,2.96922
Cc1nsc(N2CC[C@@H](N=c3nc4c(-c5ccc(F)c(F)c5F)cccn4[nH]3)C(F)(F)C2)n1,4.3,0.0003,,,,481.11,1,7,3,110.6267,74.47,3.72152
Cc1nsc(N2CC3CCC(C2)C3N=c2nc3c(-c4ccc(F)c(F)c4F)cccn3[nH]2)n1,4.3,0.004,,,,471.15,1,7,3,117.2767,74.47,3.72232
Cc1oc(=O)oc1COC(=O)C1=C([C@H]2CCCO2)S[C@@H]2[C@@H]([C@@H](C)O)C(=O)N12,0.89,0.4435,,,,397.08,1,9,5,91.1728,119.42,0.88712
Cc1oc(=O)oc1COC(=O)N1CC[C@@H](N2CC/C(=C\C3=C(C(=O)O)N4C(=O)[C@@H](N=C(O)/C(=N/O)c5nc(=N)s[nH]5)[C@H]4SC3)C2=O)C1,-0.54,0.84,,,,690.12,5,15,8,158.8055,268.52,0.13229
CC1OC(OC(O1)C)C,0.67,,,,,132.08,0,3,0,31.641,27.69,1.0878
Cc1onc(C(=O)N2[C@H]3CC[C@@H]2CC(Nc2cc(=O)n(C)c4cc(F)c(F)cc24)C3)c1C,3.67,0.03,,,,442.18,1,6,3,114.7062,80.37,3.66924
Cc1onc(C(=O)N2[C@H]3CC[C@@H]2CC(Nc2cc(=O)n(C)c4nccnc24)C3)c1C,2.18,0.05,,,,408.19,1,8,3,110.3802,106.15,2.18104
Cc1sc2ccccc2c1[C@@H]1C=CN=CN1,3.4,0.3,,,,228.07,1,3,1,70.0707,24.39,3.39602
Cc1sc2ncnc(N3CCC(C(=O)N4CC[C@H](F)C4)CC3)c2c1C,3.09,0.05,,,,362.16,0,5,2,97.919,49.33,3.09494
CCC#CC(C)C1(C(=O)NC(=O)N(C1=O)C)CC=C,2.23,0.27,0,,,262.13,1,3,3,70.7867,66.48,1.3066
CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CC(F)(F)C(=O)N1CCCCCCC(=O)O,3.61,0.416,,,,399.22,2,3,11,102.7806,77.84,3.6144
CCC#CC[C@H](C)[C@H](O)/C=C/[C@H]1CCC(=O)N1CCCCCCC(=O)O,3.37,0.558,,,,363.24,2,3,11,102.4506,77.84,3.3692
CCC([N+](=O)[O-])Cl,1.21,,,,,123.01,0,2,2,26.9264,43.14,1.238
CCC(=C(C1=CC=CC=C1)C2=CC=CC=C2)CN.Cl,3.7,,,,,273.13,1,1,4,85.4994,26.02,4.279
CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl,3.26,,,,,302.01,1,3,6,73.3543,63.6,3.6057
CCC(=C1C(=O)CC(CC1=O)C(=O)[O-])[O-].[Ca+2],-1.95861,,,,,250.02,0,5,2,50.816,97.33,-2.0719
CCC(=C1C(=O)CC(CC1=O)C2=C(C=C(C=C2C)C)C)NOCC,4.46,0.169,0,,,329.2,1,4,5,94.7207,55.4,3.83266
CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOC/C=C/Cl,3.69,0.3834,3.349,8.5208607,,341.14,1,5,6,87.6787,64.63,2.899
CCC(=C1C(=O)CC(CC1=O)CC(C)SCC)NOC/C=C/Cl,4.33,,,,,359.13,1,5,9,96.3467,55.4,4.0041
CCC(=CC)C(=O)NC(=O)N,0.74,,,,,156.09,2,2,2,41.7741,72.19,0.5376
CCC(=NO)C,0.63,,,,,87.07,1,2,1,25.1865,32.59,1.2465
CCC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)C2=C(ON=C2C3=CC=CC=C3)C.[Na+],3.58,,,,,392.08,0,5,5,97.9548,91.34,1.32002
CCC(=O)C,0.29,0.8744,50.86,129.403098,,72.06,0,1,1,20.972,17.07,0.9854
CCC(=O)C(CCN(C)C)(C1=CC=CC=C1)C2=CC=CC=C2,3.75,,,,,295.19,0,2,7,92.133,20.31,3.9035
CCC(=O)C=C,0.9,,,,,84.06,0,1,2,25.495,17.07,1.1515
CCC(=O)C=CC,1.01,,,,,98.07,0,1,2,30.112,17.07,1.5416
CCC(=O)C1(CCN(CC1)C)C2=CC(=CC=C2)O,1.02,,,,,247.16,1,3,3,71.8138,40.54,2.3347
CCC(=O)C1=C(C=C(C=C1O)O)O,1.6,,,,,182.06,3,4,2,46.0579,77.76,1.3961
CCC(=O)C1=CC(=CC=C1)Cl,2.4,,,,,168.03,0,1,2,46.0735,17.07,2.9327
CCC(=O)C1=CC=C(C=C1)Cl,2.4,,,,,168.03,0,1,2,46.0735,17.07,2.9327
CCC(=O)C1=CC=C(C=C1)O,2.03,,,,,150.07,1,2,2,42.7283,37.3,1.9849
CCC(=O)C1=CC=CC=C1,2.19,,,,,134.07,0,1,2,41.0635,17.07,2.2793
CCC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN(C)C.Cl,4.88,,,,,376.14,0,4,6,109.0535,23.55,5.2555
CCC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO)C=C1.C(=C\C(=O)O)\C(=O)O.C(=C\C(=O)O)\C(=O)O,3.52,,,,,657.24,5,10,12,172.0405,196.22,3.3056
CCC(=O)C1CC(CC=C1C)C(C)C,4.13,,,,,194.17,0,1,3,60.107,17.07,3.594
CCC(=O)N(C1=CC=CC=C1)C2(CCN(CC2)CCC(=O)OC)C(=O)OC,1.32,0.3,,,4935.416667,376.2,0,6,7,101.273,76.15,2.0003
CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CC=C2)C3=CC=CC=C3.Cl,4.54,,,,,386.21,0,2,6,115.67,23.55,4.947
CCC(=O)N(C1CCN(CC1)C(C)CC2=CC=CS2)C3=CC=CC=C3.Cl,4.29,,,,,392.17,0,3,6,113.547,23.55,5.0085
CCC(=O)N(C1CCN(CC1)CC(C2=CC=CC=C2)O)C3=CC=CC=C3.Cl,3.52,,,,,388.19,1,3,6,112.3308,43.78,4.0494
CCC(=O)N(C1CCN(CC1)CC2=CC=CC=C2)C3=CC=CC=C3.Cl,3.68,,,,,358.18,0,2,5,106.208,23.55,4.516
CCC(=O)N(C1CCN(CC1)CC2=CC=CS2)C3=CC=CC=C3.Cl,3.63,,,,,364.14,0,3,5,104.085,23.55,4.5775
CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=C(C=C3)F,4.24,,,,,354.21,0,2,6,103.785,23.55,4.2758
CCC(=O)N(C1CCN(CC1)CCC2=CC=CC=C2)C3=CC=CC=C3,4.05,0.16,,,13.19580078,336.22,0,2,6,103.827,23.55,4.1367
CCC(=O)N(C1CCN(CC1)CCC2=CC=CS2)C3=CC=CC=C3.Cl,3.59,,,,,378.15,0,3,6,108.952,23.55,4.62
CCC(=O)N(C1CCN(CC1C)CCC2=CC=CS2)C3=CC=CC=C3.Cl,3.99,,,,,392.17,0,3,6,113.499,23.55,4.866
CCC(=O)N(C1CCNCC1)C2=CC=CC=C2,2.77,,,,,232.16,1,2,3,70.1107,32.34,2.1816
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CCC(CC)(C1=CC=CC=C1)C(=O)OCCOCCN(CC)CC.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,3.94,,,,,527.27,4,8,17,135.3592,170.9,2.3975
CCC(CC)(CC(=O)NC1=CC=CC(=C1)/C=C/C2=NC(=CS2)C3CCC3)C(=O)O,2.85,,,,,412.18,2,4,9,117.9735,79.29,5.8006
CCC(CC)(CNC(=O)CCCO)C1=CC(=CC=C1)OC,1.97,,,,,293.2,2,3,9,84.5835,58.56,2.6417
CCC(CC)[C@@H](CO)NS(=O)(=O)C1=CC=C(S1)Cl,3.07,,35.53,90.398979,,311.04,2,4,7,74.5963,66.4,2.4769
CCC(CC)[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2,4.73,0.421,,,,413.32,0,3,7,121.0534,29.54,4.7285
CCC(CC)C=O,1.7,,,,,100.09,0,1,3,30.136,17.07,1.6215
CCC(CC)c1noc2cc(N=c3[nH][nH]c4cccnc34)ccc12,4.75,0.009,,,,321.16,2,4,4,92.9994,82.86,4.1682
CCC(CC)CC1(O)CCN(C(O)=Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1,6.99,0.002,,,,507.25,2,5,9,141.3966,87.41,7.004
CCC(CC)COC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@H]([C@H]([C@](O1)(C#N)C2=CC=C3N2N=CN=C3N)O)O)OC4=CC=CC=C4,2.01,0.092,,,,602.23,4,13,13,149.8342,203.55,2.31218
CCC(CC)COC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(C)C,4.02,,,,,383.25,0,4,11,113.201,38.77,4.4878
CCC(CC)n1c(O)nc2ncc(Br)nc21,2.24,0.005,,,,284.03,1,5,3,64.3068,63.83,2.6555
CCC(CC)n1c(O)nc2ncc(Cl)nc21,2.13,0.008,,,,240.08,1,5,3,61.6168,63.83,2.5464
CCC(CC)NC1=C(C(=NC(=C1)C)OC2=C(C=C(C=C2C)C)C)C,4.19,,7.464,18.9906552,,326.24,1,3,6,102.4307,34.15,6.0165
CCC(CC)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-],5.2,,7.214,18.3545802,,281.14,1,5,6,77.2175,98.31,3.72034
CCC(CC)NC1=CC(=C(C=C1)C)C,3.63,,,,,191.17,1,1,4,63.9087,12.03,3.90394
CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NC(C)=N)[C@H]1N=C(C)O,,0.963,,,,325.2,4,4,7,89.429,115,2.27527
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O,-1.78,0.97,,,,284.17,3,4,6,75.1589,101.65,0.8069
CCC(CC1=C(C(=C(C=C1I)I)N)I)C(=O)O,3.6,,,,,570.8,2,2,4,94.1262,63.32,3.7359
CCC(CC1=C(C(=C(C=C1I)I)O)I)C(=O)O,3.8,,,,,571.78,2,2,4,91.3786,57.53,3.8593
CCC(CC1=CC=CC=C1)(C(=O)C2=CC=C(C=C2)N3CCOCC3)N(C)C,4.06,,,,,366.23,0,4,7,110.6595,32.78,3.659
CCC(CCl)Cl,2.42,,,,,126,0,0,2,30.652,0,2.2426
CCC(CO)(CO)COCC=C,0.776298,,,,,174.13,2,3,7,47.9116,49.69,0.57
CCC(CO)(CO)N,-1.45,,,,,119.09,3,3,3,31.381,66.48,-0.9215
CCC(CO)(COCC=C)COCC=C,1.85,,,,,214.16,1,3,10,61.8418,38.69,1.7803
CCC(CO)O,-0.43,,,,,90.07,2,2,2,23.3836,40.46,-0.2504
CCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(=C)C,4.39,,,,,338.17,0,6,10,90.043,78.9,2.7407
CCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,3.28,,,,,296.13,0,6,10,76.192,78.9,1.5704
CCC(COC(=O)C1=CC(=C(C(=C1)OC)OC)OC)(C2=CC=CC=C2)N(C)C.C(=C\C(=O)O)\C(=O)O,2.97,,,,,503.22,2,8,11,132.8901,131.83,3.4481
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4c(F)cc(F)cc43)C[C@@H]12,5.37,0.006,,,,429.14,1,3,5,111.3872,46.92,5.3736
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4c(F)cccc43)C[C@@H]12,5.23,0.01,,,,411.15,1,3,5,111.4292,46.92,5.2345
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4cc(C#N)ccc43)C[C@@H]12,4.97,0.006,,,,418.16,1,4,5,116.1862,70.71,4.96708
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4cc(C#N)cnc43)C[C@@H]12,4.36,0.008,,,,419.15,1,5,5,113.9812,83.6,4.36208
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4cc(Cl)c(Cl)cc43)C[C@@H]12,6.4,,,,,461.08,1,3,5,121.4912,46.92,6.4022
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4cc(F)cc(F)c43)C[C@@H]12,5.37,0.004,,,,429.14,1,3,5,111.3872,46.92,5.3736
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4cc(F)ccc43)C[C@@H]12,5.23,0.006,,,,411.15,1,3,5,111.4292,46.92,5.2345
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4cc(F)cnc43)C[C@@H]12,4.63,0.341,,,,412.15,1,4,5,109.2242,59.81,4.6295
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4ccc(F)c(F)c43)C[C@@H]12,5.37,0.003,,,,429.14,1,3,5,111.3872,46.92,5.3736
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4cccc(F)c43)C[C@@H]12,5.23,0.009,,,,411.15,1,3,5,111.4292,46.92,5.2345
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4ccccc43)C[C@@H]12,5.1,0.02,,,,393.16,1,3,5,111.4712,46.92,5.0954
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4cccnc43)C[C@@H]12,4.49,0.038,,,,394.16,1,4,5,109.2662,59.81,4.4904
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4ccncc43)C[C@@H]12,4.49,0.034,,,,394.16,1,4,5,109.2662,59.81,4.4904
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4ncc(C#N)cc43)C[C@@H]12,4.36,0.037,,,,419.15,1,5,5,113.9812,83.6,4.36208
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(n3cnc4ncccc43)C[C@@H]12,4.49,0.082,,,,394.16,1,4,5,109.2662,59.81,4.4904
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Oc3ccnc4cc(F)ccc34)C[C@@H]12,5.64,,,,,438.15,1,3,6,118.8182,51.22,5.6393
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12,5.64,0.001,,,,438.15,1,3,6,118.8182,51.22,5.6393
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Oc3ccnc4ccccc34)C[C@@H]12,5.5,0.0025,,,,420.16,1,3,6,118.8602,51.22,5.5002
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Oc3ccnc4cccnc34)C[C@@H]12,4.9,0.05,,,,421.16,1,4,6,116.6552,64.11,4.8952
CCC(NC(=O)c1ccc(Cl)cc1)C1[C@H]2CC(Oc3ccnc4ccncc34)C[C@@H]12,4.9,0.011,,,,421.16,1,4,6,116.6552,64.11,4.8952
CCC(O/N=C(\C(O)=N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(=N)[nH]1)c1cc(=O)c(O)cn1O,-0.46,0.0035,,,,546.08,6,13,9,122.1401,240.19,0.21257
CCC/C(=C\1/C(=O)CC(C(=C1[O-])C(=O)OC)(C)C)/NOCC=C.[Na+],2.92,,,,,345.16,1,6,7,83.6657,87.69,-1.4618
CCC/C=C/C=C/C(=O)O[C@H]1/C(=C/C(=O)OC)/C[C@H]2C[C@@H](OC(=O)C[C@@H](C[C@@H]3C[C@@H](C([C@@](O3)(C[C@@H]4C/C(=C/C(=O)OC)/C[C@@H](O4)/C=C/C([C@@]1(O2)O)(C)C)O)(C)C)OC(=O)C)O)[C@@H](C)O,2.94,,,,,904.45,4,17,9,228.3322,240.11,4.2799
CCC/C=C/C=O,1.1,,,,,98.07,0,1,3,30.112,17.07,1.5416
CCC/C=C/CO,1.2,,,,,100.09,1,1,3,31.1338,20.23,1.335
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2[C@H]3CCC[C@H]3CN2C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)C5=NC=CN=C5,2.58,0.325,,,13.13785225,679.41,4,8,13,180.5893,179.56,2.4459
CCC[C@@H](C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1,,0.01,,,,401.06,1,3,7,102.8616,57.61,4.8696
CCC[C@@H](c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1F)N1CCC[C@H](n2cc(C)c(O)nc2=O)C1,5.31,0.007,,,,529.18,2,7,8,137.2771,104.89,5.71862
CCC[C@@H](CCO)N=c1[nH]c(=N)[nH]c2c(F)cccc12,2.31,0.34,,,,278.15,4,3,5,74.4239,88.02,1.56637
CCC[C@@H]1C[C@H](N(C1)C)C(=O)N[C@@H]([C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)SC)OP(=O)(O)O)O)O)[C@H](C)Cl,1.27,,,,,504.15,5,8,9,117.7854,148.79,0.5065
CCC[C@@H]1CC(=O)N(C1)[C@@H](CC)C(=O)N,-1.74,0.825,,,0.401270344,212.15,1,2,5,58.0014,63.4,0.8989
CCC[C@]1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2,2.5,,,,,260.12,1,3,3,69.3367,66.48,1.4327
CCC[C@]1(CC(=C(C(=O)O1)[C@H](CC)C2=CC(=CC=C2)NS(=O)(=O)C3=NC=C(C=C3)C(F)(F)F)O)CCC4=CC=CC=C4,6.17,,,,,602.21,2,6,11,152.2873,105.59,7.3255
CCC[C@H](c1ccc(C(=O)NCCC(=O)O)cc1)[C@H](c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12,7.19,2.50E-06,,,,520.19,3,2,10,144.9657,82.19,7.18912
CCC[C@H](CC1(C(O)=Nc2nnc(CC)s2)CCCC1)C(=O)O,3.49,0.021,,,,339.16,2,5,8,90.5626,95.67,4.1399
CCC[C@H](CO)NC1=NC(=NC2=C1SC(=O)N2)S[C@@H](C)C3=CC=CC(=C3)C#N,,,22.39,56.966877,,415.11,3,8,8,112.8692,114.69,3.67748
CCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](N=C(O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O,2.38,0.597,,,,606.27,5,6,15,152.2365,165.55,3.2187
CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(=O)O)CC1,7,0.04,,,,756.24,1,8,12,178.4853,112.51,6.9956
CCC[N+](CCC)(CCC)CCC.[Br-],2.81,,,,,265.14,0,0,8,60.8924,0,0.4472
CCC[N+]1(CCCC1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,408.06,0,4,4,73.619,82.38,2.6961
CCC[N+]1(CCCCC1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,422.08,0,4,4,78.236,82.38,3.0862
CCC[Si](OC(=O)C)(OC(=O)C)OC(=O)C,1.169,,,,,248.07,0,6,5,56.15,78.9,1.0246
CCC1(C(=O)C=CNC1=O)CC,1.11,,,,,167.09,1,2,2,45.3047,46.17,1.0054
CCC1(C(=O)N(C(=O)N(C1=O)COC)COC)C2=CC=CC=C2,1.85,,,,,320.14,0,5,6,81.251,76.15,1.333
CCC1(C(=O)N(C(=O)N1Cl)Cl)C,1.92,,,,,210,0,2,1,44.483,40.62,1.7269
CCC1(C(=O)NC(=NC1=O)[O-])C2=CC=CC=C2.[Na+],1.05,0.247,0,,,254.07,1,3,2,58.9957,81.59,-3.2889
CCC1(C(=O)NC(=O)N(C1=O)C(=O)C2=CC=CC=C2)C3=CC=CC=C3,2.35,,,,,336.11,1,4,3,89.5682,83.55,2.2532
CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=CC=C2,1.84,,,,,246.1,1,3,2,64.7197,66.48,1.0426
CCC1(C(=O)NC(=O)N(C1=O)C)CC,1.15,,,,,198.1,1,3,2,49.3237,66.48,0.501
CCC1(C(=O)NC(=O)N1)C,-0.03,,,,,142.07,2,2,1,35.3704,58.2,-0.0055
CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2,1.47,0.49,0,,,232.08,2,3,2,60.0924,75.27,0.7004
CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2,2.03,0.62,29,73.7847,,250.13,2,3,2,65.5734,75.27,1.6393
CCC1(C(=O)NC(=O)NC1=O)CCC(C)C,2.07,0.39,0,,,226.13,2,3,4,58.4774,75.27,1.185
CCC1(C(=O)NC(=S)NC1=O)CC,1.5,,,,,200.06,2,3,2,51.8984,58.2,0.3237
CCC1(C(=O)NCNC1=O)C2=CC=CC=C2,0.91,0.8776,,,0.173149046,218.11,2,2,2,59.5634,58.2,0.5379
CCC1(C)N=C(O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(Cl)c2N=C1O,3.27,0.017,,,,443.05,3,4,4,106.2041,111.35,4.4939
CCC1(CC(=O)NC(=O)C1)C,0.86,,,,,155.09,1,2,1,40.7817,46.17,0.8393
CCC1(CC(=O)NC1=O)C,0.38,,,,,141.08,1,2,1,36.1647,46.17,0.4492
CCC1(CC2=CC=CC=C2O1)C3=NCCN3,2.23,,3,7.6329,,216.13,1,3,2,64.1007,33.62,1.772
CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N,-1.47,0.563,0.723,1.8395289,,232.12,2,3,2,65.2071,72.19,1.3532
CCC1(CCC(=O)NC1=O)C2=CC=CC=C2,1.9,,,,,217.11,1,2,2,60.7947,46.17,1.771
CCC1(COCOC1)CO,0.11,,,,,146.09,1,3,2,36.5808,38.69,0.3794
CCC1=C(C(=C(C(=C1Br)Br)Br)Br)Br,5.62,,,,,495.63,0,0,1,74.32,0,6.0615
CCC1=C(C(=CC=C1)CC)N,2.74,0.08962,16.13,41.039559,,149.12,1,1,2,49.6104,26.02,2.3936
CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl,3.52,0.1332,62.9,160.03647,,269.12,0,2,6,75.28,29.54,2.9871
CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CS(=O)(=O)[O-].[Na+],2.27,,,,,337.1,0,5,7,79.1242,86.74,-1.7025
CCC1=C(C(=CC=C1)CC)NC(=O)C(=O)[O-].[Na+],3,,,,,243.09,1,3,3,58.8347,69.23,-2.4962
CCC1=C(C(=CC=C1)CC)NC(=O)CN(CC(=O)O)CC(=O)O,0.17,,,,,322.15,3,4,9,85.5393,106.94,1.2211
CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl,2.69,0.1177,2.768,7.0426224,,248.08,2,4,2,70.6808,77.82,2.5238
CCC1=C(C(=O)C=CO1)O,0.63,0.606,81,206.0883,,140.05,1,3,1,36.0208,50.44,0.9078
CCC1=C(C(=O)C=NN1C2=CC=C(C=C2)Cl)C(=O)[O-].[K+],-2.18,,,,,316,0,5,3,68.5525,75.02,-2.1842
CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC,3.64,0.05,5.05,12.848715,50.07416481,392.21,4,4,6,115.59,85.35,3.1489
CCC1=C(C=CC(=C1)/C(=N/OCC2=CC(=C(C=C2)C3CCCCC3)C(F)(F)F)/C)CN4CC(C4)C(=O)O,6.77,0.039,,,266.6482763,516.26,1,4,9,136.4928,62.13,6.7727
CCC1=C(C=CC(=C1)SCC2=C(N=C(S2)C3=CC=C(C=C3)C(F)(F)F)CN4CCN(CC4)C5=CC=C(C=C5)OC)OCC(=O)O,6.91,,,,,657.19,1,8,12,171.5478,75.13,7.4778
CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC=C2OCC(=O)OC)C(=O)C(=O)N,2.1,,50.12,127.520316,,394.15,1,6,8,107.8959,100.62,2.4718
CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)Br)O)Br,4.4,,,,,421.92,1,3,3,92.5313,50.44,5.4568
CCC1=C(C2=CC=CC=C2O1)C(=O)C3=CC(=C(C(=C3)I)O)I,4.16,,,,,517.89,1,3,3,102.5653,50.44,5.141
CCC1=C(C2=CC3=NC(=CC4=NC(=C(C5=NC(=C(C5=C([O-])[O-])C)C=C1[N-]2)CC(=O)[O-])C(C4C)CCC(=O)[O-])C(=C3C=C)C)C.[Na+].[Na+].[Na+].[Cu+2],2.58,,,,,723.12,0,9,7,158.613,177.56,-9.76838
CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C,3.03,0.005,3.816,9.7090488,53.61425299,490.22,3,5,7,128.5219,124.68,3.074
CCC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br,5.45,3.63E-08,0,,,520.04,1,4,5,128.9882,50.16,6.3017
CCC1=C(N=C(C(=N1)C(=O)N)NC2=CC(=C(C=C2)N3CCC(CC3)N4CCN(CC4)C)OC)NC5CCOCC5,4.35,0.06,,,24.67618602,552.35,3,10,9,157.9733,121.11,2.6972
CCC1=C(NC2=C1C(=O)C(CC2)CN3CCOCC3)C.Cl,1.85,,,,,312.16,1,3,3,85.5562,45.33,2.38462
CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC,3.9,0.87,,,,778.39,2,11,7,214.0775,133.87,4.7536
CCC1=C[C@H]2C[C@@](C3=C(CN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)C)CC)OC)C(=O)OC.C(C(C(=O)O)O)(C(=O)O)O.C(C(C(=O)O)O)(C(=O)O)O,4.61,,,,,1078.43,10,19,13,268.6479,363.99,0.5084
CCC1=C2C(=CC(=C1)C3=C(N(S(=O)(=O)C4=CC=CC=C43)C5=CC=CC=C5C(F)(F)F)C(=O)[O-])OCO2.[K+],5.92,,,,,555.04,0,6,4,120.5228,95.97,0.7187
CCC1=C2C(=CC=C1)C(=CN2)CCO,2.97,,,,,189.12,2,1,3,58.4665,36.02,2.2651
CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,5.12,,,,,234.2,1,1,1,74.8848,20.23,4.5496
CCC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)CC)C(C)(C)C)O,7.47,0.00513,0,,,368.27,2,2,4,115.1756,40.46,6.4084
CCC1=CC(=C(C(=C1O)C(=O)NC[C@@H]2CCCN2CC)OC)Cl.Cl,2.63,,,,,376.13,2,4,6,98.897,61.8,3.2525
CCC1=CC(=C(C=C1)O)C(C)(C)C,3.81,0.0454,102,259.5186,,178.14,1,1,1,56.1848,20.23,3.2521
CCC1=CC(=C(C=C1)O)OC,2.1,,,,,152.08,1,2,2,44.0368,29.46,1.9632
CCC1=CC(=C(N=C1)C(=O)O)C(=O)O,1.22,,,,,195.05,2,3,3,47.5336,87.49,1.0404
CCC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O,1.45,0.2895,2.351,5.9816493,,289.14,2,4,4,78.497,91.65,1.6333
CCC1=CC(=C2C1=CC=CC(=C2)C(C)C)S(=O)(=O)[O-].[Na+],3.67,,,,,300.08,0,3,3,74.4942,57.2,0.3853
CCC1=CC(=CC(=C1C2=C(N3CCOCCN3C2=O)OC(=O)C(C)(C)C)CC)C,3.3,,,,,400.24,0,6,4,113.53,62.46,3.73172
CCC1=CC(=CC(=C1N)CC)CC2=CC(=C(C(=C2)CC)N)CC,5.14,0.00874,8.2,20.86326,,310.24,2,2,6,102.0268,52.04,4.6914
CCC1=CC(=CC=C1)CC,4.57,,,,,134.11,0,0,2,45.198,0,2.8114
CCC1=CC(=CC=C1)N(C)C(=NC2=CC=CC3=CC=CC=C32)N.Cl,4.16,,,,,339.15,1,1,3,106.7014,41.62,4.9066
CCC1=CC(=CC=C1)O,2.4,0.255,,,,122.07,1,1,1,37.4848,20.23,1.9546
CCC1=CC=C(C=C1)Br,3.67,,,,,183.99,0,0,1,43.52,0,3.0115
CCC1=CC=C(C=C1)C,3.63,,,,,120.09,0,0,1,40.557,0,2.55742
CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCC2,3.67,,,,,245.18,0,2,5,74.9885,20.31,3.1636
CCC1=CC=C(C=C1)C(=O)C(C)CN2CCCCC2.Cl,3.69,,,,,295.17,0,2,5,86.8535,20.31,3.9755
CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C,4.25,0.03378,22.4,56.99232,,352.22,1,2,3,105.1247,49.41,4.45154
CCC1=CC=C(C=C1)C(C2=CC=C(C=C2)CC)C(Cl)Cl,6.09,,,,,306.09,0,0,5,88.977,0,5.747
CCC1=CC=C(C=C1)C=O,2.02,,,,,134.07,0,1,2,41.2075,17.07,2.0615
CCC1=CC=C(C=C1)C2CCNCC2,3.08,,,,,189.15,1,1,2,60.6647,12.03,2.716
CCC1=CC=C(C=C1)CC,4.58,,,,,134.11,0,0,2,45.198,0,2.8114
CCC1=CC=C(C=C1)CC2=CC3=C(CO[C@@]34[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C=C2,1.5,0.46,,,,386.17,4,6,4,101.5142,99.38,0.9966
CCC1=CC=C(C=C1)O,2.58,,,,,122.07,1,1,1,37.4848,20.23,1.9546
CCC1=CC=C(C=C1)S(=O)(=O)O,1.11,,,,,186.04,1,2,2,45.6346,54.37,1.4957
CCC1=CC=CC(=C1)C,3.97,,,,,120.09,0,0,1,40.557,0,2.55742
CCC1=CC=CC(=C1N(C(C)COC)C(=O)C(=O)O)C,2.61,,,,,279.15,1,3,5,77.0168,66.84,2.00992
CCC1=CC=CC(=C1N(C(C)COC)C(=O)CS(=O)(=O)O)C,1.87,,,,,329.13,1,4,7,85.7966,83.91,1.81312
CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C,3.03,0.1598,84.71,215.527653,,269.12,0,2,6,75.256,29.54,3.12322
CCC1=CC=CC(=C1N(COCC)C(=O)CS(=O)(=O)O)C,2.4,,,,,315.11,1,4,7,80.9516,83.91,1.77222
CCC1=CC=CC(=C1N)C,2.23,,,,,135.1,1,1,1,44.9694,26.02,2.13962
CCC1=CC=CC=C1C,3.53,,,,,120.09,0,0,1,40.557,0,2.55742
CCC1=CC=CC=C1N,1.74,,,,,121.09,1,1,1,40.2324,26.02,1.8312
CCC1=CC=CC=C1O,2.47,,,,,122.07,1,1,1,37.4848,20.23,1.9546
CCC1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O,3.5,0.176,15.8,40.19994,,261.17,2,3,4,78.3075,45.4,3.4167
CCC1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O,4.36,,,,,236.08,0,2,1,69.127,34.14,3.0244
CCC1=CC2=C(C=C1)SC3=CC=CC=C3N2CC(C)CN(C)C.Cl,5.32,,,,,362.16,0,3,5,108.357,6.48,5.4712
CCC1=CC2=C(C=C1N3CCC(CC3)N4CCOCC4)C(C5=C(C2=O)C6=C(N5)C=C(C=C6)C#N)(C)C,5.17,0.003,,,11679.6875,482.27,1,5,3,142.0212,72.36,4.77328
CCC1=CC2=C(S1)N3C(=NN=C3CN=C2C4=CC=CC=C4Cl)C,2.84,,,,,342.07,0,5,2,94.146,43.07,4.20402
CCC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O,-0.71,0.93,,,0.481614401,256.11,3,6,3,62.3203,104.55,-1.2603
CCC1=CN=C(C=C1)C,2.17,,,,,121.09,0,1,1,38.352,12.89,1.95242
CCC1=NC(=C2C=C(C(=CC2=C1)OC)OC)CC3=CC=CC=C3,3.81,,,,,307.16,0,3,5,93.473,31.35,4.4052
CCC1=NC(=CC(=N1)OP(=S)(OC)OC)OCC,0.42,,,,,292.06,0,7,7,71.51,62.7,2.3338
CCC1=NC=C(N1)C,0.68,,,,,110.08,1,1,1,32.7027,28.68,1.28052
CCC1=NC=CC(=C1)C(=S)N,0.9,,,,,166.06,1,2,2,49.5024,38.91,1.2782
CCC1=NC=CN=C1C,1.07,,,,,122.08,0,2,1,36.147,25.78,1.34742
CCC1=NC=CN=C1CC,1.51,,,,,136.1,0,2,2,40.788,25.78,1.6014
CCC1=NC=NC2=CC(=C(C=C21)OC)OC,2.27,,,,,218.11,0,4,3,62.02,44.24,2.2094
CCC1=NC2=C(C=CC(=C2)O)C(=C1C3=CC=CC=C3)OC4=CC=C(C=C4)/C=C/C(=O)O,,,38.9,98.97327,,411.15,2,4,6,121.4076,79.65,6.0599
CCC1=NC2=C(N1C3=CC=C(C=C3)CCNC(=O)NS(=O)(=O)C4=CC=C(C=C4)C)C=C(N=C2C)C,4.56,0.05,,,,491.2,2,6,7,136.3202,105.98,4.13876
CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C,4.61,,15.94,40.556142,,333.16,1,3,4,93.9082,46.92,3.8634
CCC1=NN(C2=C1C=CC(=C2)C3(CCC(CC3)C(=O)O)C#N)C4CCCCC4,2.93,,,,,379.23,1,4,4,108.1178,78.91,5.14008
CCC1=NN(C2=C1CCN3C2=NN=C3C4=CC=CS4)C5CCCC5,5.57,0.078,6,15.2658,,339.15,0,6,3,95.143,48.53,4.1037
CCC1=NN=C(S1)NS(=O)(=O)C2=CC=C(C=C2)N,1.01,,,,,284.04,2,6,4,70.9499,97.97,1.4835
CCC1C(=C(C(=O)O1)O)C,0.698242,,,,,142.06,1,3,1,35.4998,46.53,1.1538
CCC1C(=NN=C(C2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)OC)C,3.09,,,,,382.19,0,6,6,110.872,61.64,4.4415
CCC1C(C2[C@@](O2)(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)CC=O)C)C)C,2.04,,,,,581.36,2,10,6,151.8066,135.13,2.6704
CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C(C)C)CC3)cc2c1C(O)=NCc1c(C)cc(C)nc1O,5.82,0.061,,,,576.37,2,7,9,169.3826,94.56,6.81054
CCc1c[nH]c2ncnc(N3CC[C@](N)(CN=C(O)c4ccc(F)cc4F)C3)c12,2.14,0.25,,,,400.18,3,5,5,107.4059,103.42,2.7109
CCc1cc(C(=O)N[C@@H]2C[C@@H](C(=N)O)N(C(=O)c3coc4ccccc34)C2)n(CC)n1,1.71,0.013,,,,423.19,3,6,6,114.5442,124.45,2.75997
CCc1cc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)ccc1C,4.99,0.016,24.4,62.08092,,405.18,2,3,8,121.3922,63.32,4.99442
CCc1cc(Cc2ccc(CC(O)=NCCO)cc2)nc(-c2cccc(Cl)c2)n1,3.6,0.004,,,,409.16,2,4,8,116.8246,78.6,4.4415
CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O,4.03,0.076,,,,589.25,5,11,8,148.6049,191.37,1.90952
CCc1cc(F)c2nc(N3CCC(N[C@@H]4CCOC4)CC3)c(-c3nc(C)no3)cc2c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O,3.64,0.052,,,,575.24,5,11,8,143.9879,191.37,1.51942
CCc1cc(F)c2nc(N3CCC(N[C@H]4CCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O,3.95,0.027,,,,589.25,5,11,8,148.7249,191.37,1.82784
CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1.O=C(O)[C@H](O)[C@@H](O)C(=O)O,4.34,0.066,,,,603.27,5,11,8,153.3419,191.37,2.21794
CCc1cc(N2CC[C@@H](NC)C2)nc(=N)[nH]1,0.42,0.26,,,,221.16,3,4,3,63.4981,67.8,0.24967
CCc1cc(NC(=O)[C@H](O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(O)=NC(C)C)c1,3.98,0.003,,,,468.2,4,5,7,127.7127,120.83,4.5565
CCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNC[C@@H]21,2.37,0.17,,,,284.11,1,2,1,67.4692,32.34,2.3679
CCc1ccc(C(=O)COc2ccc(CC3SC(=O)N=C3O)cc2)nc1,2.8,0.01,,,,370.1,1,5,7,100.4253,88.85,3.6401
CCc1ccc(C(O)=NC(=O)c2ccccc2O)cc1,2.52,0.001,,,,269.11,2,2,3,77.4231,69.89,3.0996
CCc1ccc2nc(N3CCC(N[C@@H]4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1,3.89,0.035,,,,421.25,1,7,5,121.3617,76.31,3.89302
CCc1ccc2nc(N3CCC(N[C@H]4CCCC[C@@H]4O)CC3)c(-c3nc(C)no3)cc2c1,4.02,0.019,,,,435.26,2,7,5,125.7835,87.31,4.01752
CCc1cccc(CNC(=O)c2nc(=O)c3c(COCc4ccc(C(=O)O)cc4)cccc3[nH]2)c1,3.83,0.002,,,,471.18,3,5,9,131.2482,121.38,3.8305
CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)[C@H](CCN1CCOCC1)Cc1ccc(Cl)cc1,5.36,0.027,,,,540.28,0,5,9,149.7005,51.24,5.3639
CCc1ccccc1N=C(O)N1C[C@@H](C)Oc2cc(-c3ccc([C@H]4CC[C@H](CC(=O)O)CC4)cc3)ccc21,7.48,0.005,,,,512.27,2,3,6,151.8096,82.36,7.4975
CCc1cnc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(O)=N[C@@H](CC(=O)O)c1cccc(F)c1,2.64,0.028,,,,508.22,4,8,10,137.707,141.73,3.4825
CCc1cnc(Oc2ccc(N=C(O)c3ncccc3N)cc2Cl)nc1,3.71,0.004,,,,369.1,2,6,5,100.4112,106.51,4.0982
CCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,3.1,,,,,327.05,0,5,4,79.278,49.17,3.2633
CCc1nc(-c2ccc3c(c2)CC[C@H]3N=C(O)c2cnn(C)c2)no1,2.45,0.095,,,,337.15,1,6,4,92.5478,89.33,3.0246
CCc1nc(Cl)c2n1CCN([C@@H](C(O)=NC)c1ccccc1)[C@H]2CCc1ccc(C(F)(F)F)cc1,5.59,0.01,,,,504.19,1,4,7,130.9978,53.65,6.4348
CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)C[C@H]2c2ccccc2)CC1,5.76,0.024,,,,584.3,1,6,9,162.3543,95.44,5.7568
CCC1NC2=CC(=C(C=C2C(=O)N1)S(=O)(=O)N)Cl,0.36,,,,,289.03,3,4,2,67.9931,101.29,0.8788
CCC1NC2=CC(=C(C=C2S(=O)(=O)N1)S(=O)(=O)N)Cl,0.3,,,,,325,3,5,2,70.8484,118.36,0.4273
CCc1nccn1-c1ccc(N=C(O)c2cc(C(F)(F)F)nn2-c2ccc3o[nH]c(=N)c3c2)c(F)c1,4.75,0.05,,,,499.14,3,7,5,120.2692,121.01,4.96837
CCc1nnc([C@@H](C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC,2.55,0.34,,,,342.09,1,5,6,85.2625,76.88,2.5533
CCc1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)[nH]c2=N[C@H](CO)c2ccccc2)n1,4.38,0.003,,,,486.2,3,9,7,131.2557,138.52,3.8055
CCc1noc2cc(N=c3[nH][nH]c4cccnc34)ccc12,3.41,0.027,,,,279.11,2,4,2,79.0544,82.86,2.827
CCc1nsc2cc(N=c3[nH][nH]c4cccnc34)ccc12,3.87,0.035,,,,295.09,2,4,2,84.6654,69.72,3.2955
CCC1OCC(O1)COC2=CC=C(C=C2)OC3=CC=CC=C3,4.35,,,,,300.14,0,4,6,83.357,36.92,4.0092
CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C,5.62,0.002,,,,593.22,2,8,11,166.6005,90.82,5.61652
CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C,5.58,0.005,,,,594.21,1,8,11,163.6058,88.02,5.58342
CCCC(=O)C,0.91,,,,,86.07,0,1,2,25.589,17.07,1.3755
CCCC(=O)C(=O)C,0.75,,,,,114.07,0,2,3,30.596,34.14,0.9446
CCCC(=O)C(CC)SC1=C(OC=C1)C,3.39,,,,,226.1,0,3,6,63.296,30.21,3.82792
CCCC(=O)C1=CC(=C(C=C1O)O)O,1.7,,,,,196.07,3,4,3,50.6749,77.76,1.7862
CCCC(=O)C1=CC=CC=C1,2.77,,,,,148.09,0,1,3,45.6805,17.07,2.6694
CCCC(=O)N(C)c1cccc(N=C(O)c2ccccc2Br)c1,4.46,0.02,,,,374.06,1,2,5,97.7278,52.9,4.8483
CCCC(=O)NC1=C(C=C(C(=C1I)CC(CC)C(=O)[O-])I)I.[Na+],4.44,,,,,662.82,1,3,7,110.6227,69.23,0.5616
CCCC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@H]4[C@H](O3)COP(=O)(O4)O)OC(=O)CCC,0.91,,,,,469.14,2,11,7,108.209,163.99,1.69
CCCC(=O)NC1=CC(=C(C=C1)O)C(=O)C,1.15,,,,,221.11,2,3,4,61.649,66.4,2.3334
CCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)COC(=O)CC,3.88,,,,,518.27,1,7,7,132.8898,106.97,4.2076
CCCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(CC(=O)[C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)C)C)C(=O)CCl,3.76,,,,,478.19,0,5,5,121.36,77.51,4.7014
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C(=O)COC(=O)C,3.76,,,,,508.23,1,7,6,124.0048,106.97,3.5195
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CC,4.06,,,,,430.27,1,5,5,117.1288,80.67,4.5503
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO,3.12,,,,,432.25,2,6,5,113.9236,100.9,3.1326
CCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)COC(=O)CC,3.58,,,,,488.28,1,7,7,128.0878,106.97,4.0935
CCCC(=O)OC(C)(C)CC1=CC=CC=C1,4.03,,,,,220.15,0,2,5,65.225,26.3,3.351
CCCC(=O)OC(OC(=O)CCC)OC(=O)CCC,2.92,,,,,274.14,0,6,9,66.788,78.9,2.2999
CCCC(=O)OC/C=C(\C)/CCC=C(C)C,4.76,,,,,224.18,0,2,7,68.289,26.3,4.0224
CCCC(=O)OC[C@H]([C@H]([C@H](CN1C2=C(C=C(C(=C2)C)C)N=C3C1=NC(=O)NC3=O)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC,3.12,,,,,656.31,1,13,17,170.7457,185.84,3.68044
CCCC(=O)OCC/C=C\CC,3.32832,,,,,170.13,0,2,6,49.915,26.3,2.686
CCCC(=O)OCC1=CC=CC=C1,3.1,,,,,178.1,0,2,4,51.146,26.3,2.5299
CCCC(=O)OCCC1=CC=CC=C1,3.44,,,,,192.12,0,2,5,56.013,26.3,2.5724
CCCC(=O)OCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C,4.33,0.0038,,,389638.1579,455.09,1,7,7,111.7137,90.93,4.2452
CCCC(C#C)O,0.67,,,,,98.07,1,1,2,29.7478,20.23,0.7806
CCCC(C(CC)CO)O,1.48,,,,,146.13,2,2,5,41.7816,40.46,1.1659
CCCC(C(CO)O)O,-0.79,,,,,134.09,3,3,4,34.0074,60.69,-0.4994
CCCC(C)(COC(=O)N)COC(=O)N,0.7,1,,,,218.13,2,4,6,54.0858,104.64,0.9834
CCCC(C)(COC(=O)N)COC(=O)NC(C)C,2.4,0.4,,,14.97522143,260.17,2,4,7,68.1701,90.65,2.0227
CCCC(C)(COC(=O)N)COC(=O)NC1CC1,1.87,,,,,258.16,2,4,7,66.0561,90.65,1.7767
CCCC(C)C(CC)O,2.78,,,,,130.14,1,1,4,40.3698,20.23,2.1935
CCCC(C)C1(C(=O)NC(=NC1=O)[S-])CC=C.[Na+],3.23,,,,,276.09,1,3,5,69.2687,58.53,-1.4516
CCCC(C)C1(C(=O)NC(=O)NC1=O)CC,2.1,0.39,0.723,1.8395289,,226.13,2,3,4,58.4774,75.27,1.185
CCCC(C)C1=CC=CC=C1O,3.63,,,,,164.12,1,1,3,51.4298,20.23,3.2958
CCCC(C)CCC(=O)C,2.92,,,,,142.14,0,1,5,43.987,17.07,2.7918
CCCC(C1=CC(=C(C=C1C)O)C(C)(C)C)C2=CC(=C(C=C2C)O)C(C)(C)C,7.98,,,,,382.29,2,2,4,119.8386,40.46,7.24164
CCCC(C1=CC=CC=C1)(C2=CC=CC=C2)C(=O)OCCN(CC)CC.Cl,3.98,,,,,389.21,0,3,10,114.567,29.54,5.0796
CCCC(CC)C1=CC=CC=C1,5.48,,,,,162.14,0,0,4,54.382,0,3.9803
CCCC(CCC)C(=O)N,-0.98,,,,,143.13,1,1,5,42.5004,43.09,1.6881
CCCC(CCC)C(=O)OC1C[C@H]2CC[C@@H](C1)[N+]2(C)C.[Br-],4.09,,,,,361.16,0,2,6,81.3384,26.3,0.5198
CCCC(CCC)OCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,1.29,0.09,,,,361.28,4,6,13,98.4912,93.39,1.2914
CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl,4.43,,,,,283.06,0,3,5,74.133,30.71,4.1688
CCCC(O)=Nc1cccc(N(C)C(=O)c2ccccc2Br)c1,4.46,0.11,,,,374.06,1,2,5,97.9493,52.9,5.1138
CCCC(O)=Nc1cccc(NCc2ccccc2Br)c1,4.8,0.01,,,,346.07,2,2,6,92.5425,44.62,5.4493
CCCC/C=C/C=C\C=O,2.73,,,,,138.1,0,1,5,43.869,17.07,2.4879
CCCC/C=C/CCCCO,3.64,,,,,156.15,1,1,7,49.6018,20.23,2.8954
CCCC/C=C\CCCCCCCCCC=O,6.73,,,,,238.23,0,1,13,76.282,17.07,5.4426
CCCC[C@@H](C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CC2=CN=CN2)CC3=CC=CC=C3)CCCN=C(N)N)CC4=CNC5=CC=CC=C54)C(=O)O)NC(=O)C,None,0.79,,,0.735177253,1024.52,13,11,17,272.1786,378.97,-0.649
CCCC[C@@H](CCO)N=c1[nH]c(=N)[nH]cc1OC,1.42,0.8,,,,254.17,4,4,7,68.1289,97.25,0.67277
CCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1C[C@@H](N=C(O)C[C@H](N)Cc2cc(F)c(F)cc2F)C[C@H]1C(=O)O,2.77,0.327,,,,620.28,5,6,16,156.8535,165.55,3.6088
CCCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](CO)N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H](N)CCCCN)C(O)=NC(C)(C)C(O)=N[C@@H](Cc1ccc(Br)cc1)C(=O)O,,0.48,,,,2199.17,33,27,70,591.4356,940.55,5.54385
CCCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](CO)N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CCCCN)N=C(O)CCOCCOCCOCCOCCOCCOCCOCCN)C(O)=NC(C)(C)C(O)=N[C@@H](Cc1ccc(Br)cc1)C(=O)O,,0.21,,,,2578.39,34,35,94,686.7164,1037.75,6.00665
CCCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](CO)N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CCCCN)N=C(O)CCOCCOCCOCCOCCOCCOCCOCCN=C(O)OCC1c2ccccc2-c2ccccc21)C(O)=NC(C)(C)C(O)=N[C@@H](Cc1ccc(Br)cc1)C(=O)O,,0.06,,,,2800.45,34,36,97,752.2658,1053.55,9.79105
CCCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](CO)N=C(O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CCCCN)N=C(O)CCOCCOCCOCCOCCOCCOCCOCCN=C(O)OCc1ccccc1)C(O)=NC(C)(C)C(O)=N[C@@H](Cc1ccc(Br)cc1)C(=O)O,,0.15,,,,2712.42,34,36,97,723.8238,1053.55,8.17875
CCCC[C@H]1CN(C(=O)OC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)CC5CCOCC5,4.04,0.17,,,,555.38,0,7,7,153.1985,88.1,4.60794
CCCC[N+](C)(C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,396.06,0,4,5,71.116,82.38,2.552
CCCC[N+](C)(CCCC)CCCC.[Cl-],2.57,,,,,235.21,0,0,9,65.5094,0,0.8373
CCCC[N+](C)(CCCC)CCCC.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,480.16,0,4,11,98.818,82.38,4.8926
CCCC[N+](CCCC)(CCCC)CCCC.[Br-],4.71,0.9242,0.364,0.9261252,,321.2,0,0,12,79.3604,0,2.0076
CCCC[N+]1([C@@H]2CC(C[C@H]1[C@H]3[C@@H]2O3)OC(=O)[C@H](CO)C4=CC=CC=C4)C.[Br-],3.07,,,,,439.14,1,4,7,97.5792,59.06,-0.763
CCCC[N+]1(CCCC1)C.C(=[N-])=NC#N,-2.23,,,,,208.17,0,2,3,61.3344,58.45,2.23768
CCCC[N+]1(CCCC1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,422.08,0,4,5,78.236,82.38,3.0862
CCCC[N+]1(CCCCC1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,436.09,0,4,5,82.853,82.38,3.4763
CCCC[P+](C)(CCCC)CCCC.COS(=O)(=O)[O-],6.52,,,,,328.18,0,4,10,88.8752,66.43,4.1271
CCCC[Sn](CCCC)(CCCC)Cl,4.983,,782,1989.6426,,326.08,0,0,9,70.752,0,5.571
CCCC[Sn](CCCC)(CCCC)OC(=O)C(=C)C,7.07,,,,,376.14,0,2,11,85.805,26.3,5.4515
CCCC[Sn](CCCC)(CCCC)OC(=O)C=C,6.86,,,,,362.13,0,2,11,81.188,26.3,5.0614
CCCC[Sn](CCCC)(CCCC)OC(=O)C1=CC=CC=C1,7.71,,,,,412.14,0,2,11,96.7565,26.3,6.1892
CCCC[Sn](CCCC)(Cl)Cl,6.67,,,,,303.98,0,0,6,56.89,0,4.5064
CCCC[Sn](CCCC)(OC(=O)C)OC(=O)C,4.07,,,,,352.07,0,4,8,68.716,52.6,3.155
CCCC=C,2.8,,,,,70.08,0,0,2,25.105,0,1.9725
CCCC=C(CC)C=O,2.32,,,,,126.1,0,1,4,39.346,17.07,2.3218
CCCC1(C(=O)c2ccc3n[nH]cc3c2)CCCN1,2.67,0.98,,,,257.15,2,3,4,75.2999,57.78,2.6679
CCCC1(CCC1)[C@@H](C/C=C/[C@H]2[C@@H](CC(=O)[C@@H]2CCCCCCC(=O)OC)O)O,4.17895,,,,,408.29,2,5,13,113.2846,83.83,4.3437
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC2=NNN=N2,3.82,,,,,318.17,2,6,9,84.717,100.99,2.4621
CCCC1=C(C=CC(=C1O)C(=O)C)OCCCOC2=CC=C(C=C2)OCC(=O)O,4.36,,,,,402.17,2,6,12,107.2861,102.29,3.8586
CCCC1=C2C(=CC3=C1OC(=CC3=O)C(=O)O)C(=O)C=C(N2CC)C(=O)O,2.22,0.11,,,,371.1,2,6,5,97.8376,126.81,2.4767
CCCC1=CC(=C(C=C1)O)OC,2.65,0.0707,24.6,62.58978,,166.1,1,2,3,48.6538,29.46,2.3533
CCCC1=CC(=C(C=C1)OCC(=O)N2CCN(CC2)C(=O)COC3=C(C=C(C=C3)CCC)OC)OC,4.02,,,,,498.27,0,6,12,138.128,77.54,3.7374
CCCC1=CC(=O)NC(=S)N1,-0.39,0.4736,1.323,3.3661089,,170.05,2,2,2,46.2424,48.65,1.38499
CCCC1=CC=C(C=C1)C(=O)O,3.41,,,,,164.08,1,1,3,47.3963,37.3,2.3373
CCCC1=CC=C(C=C1)N,2.4,0.136,17.3,44.01639,,135.1,1,1,2,44.8494,26.02,2.2213
CCCC1=CC=C(C=C1)O,3.2,,,,,136.09,1,1,2,42.1018,20.23,2.3447
CCCC1=CC=C(C=C1)OC,2.97,,,,,150.1,0,1,3,46.989,9.23,2.6477
CCCC1=CC=CC=C1,3.7,,,,,120.09,0,0,2,40.437,0,2.6391
CCCC1=CC=CC=C1O,2.93,,,,,136.09,1,1,2,42.1018,20.23,2.3447
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)O)C(C)(C)O,0.73,0.01,,,5.83400974,446.21,3,7,8,122.5778,129.81,3.6566
CCCC1=NC(=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(=O)OCC5=C(OC(=O)O5)C)C(C)(C)O,2.82,,,,,558.22,2,11,10,146.719,162.16,4.17002
CCCC1=NC=C(C(=N1)N)C[N+]2=CC=CC=C2C.Cl.[Cl-],2.5,,,,,314.11,1,3,4,78.1634,55.68,-0.91868
CCCC1=NC=C(S1)C(=O)O,1.34,,,,,171.04,1,3,3,43.0683,50.19,1.7938
CCCC1=NC=CC(=C1)C(=S)N,1.07,,,,,180.07,1,2,3,54.1194,38.91,1.6683
CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C,6.86,0.004,3.98,10.126314,1771.956857,514.24,1,5,7,156.1123,72.94,7.26442
CCCC1C(=CC(=CN1C2=CC=CC=C2)CC)CC,4.25,,,,,255.2,0,1,5,84.365,3.24,5.3056
CCCC1C(=O)N2C3=C(C=CC(=C3)C)N=C(N2C1=O)N(C)C,0.5,0.004,,,,300.16,0,4,2,84.691,56.22,2.06422
CCCc1c(C(O)=Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccccc1,3.64,0.023,,,,426.17,1,5,7,118.4366,87.79,4.01982
CCCc1c(C(O)=Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1cccnc1,3.03,0.26,,,,427.17,1,6,7,116.2316,100.68,3.41482
CCCc1cc(C)nc(O)c1CN=C(O)c1c(C)n([C@H](C)C2CCN(S(=O)(=O)CC)CC2)c2ccccc12,4.45,0.02,,,,540.28,2,6,9,152.6474,108.02,5.43874
CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(O)=NCc1ccc(=N)[nH]c1C,2.34,0.12,,,,483.19,4,6,10,132.5377,140.4,3.01539
CCCC1CCOC(S1)C,4.11,,,,,160.09,0,2,2,46.318,9.23,2.6546
CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,3.72,0.0508,17,43.2531,,341.07,0,5,5,83.895,49.17,3.6534
CCCC1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@@]5([C@H]4[C@H](C[C@@]3([C@@]2(O1)C(=O)CO)C)O)C,2.84,0.13,,,756.3932079,430.24,2,6,4,112.8666,93.06,2.7168
CCCCC(/C=C(\C)/C=C/C=C/C(=O)N1CCCC1=O)O,2.71,,,,,291.18,1,3,7,83.5228,57.61,2.7452
CCCCC([C@]1(CC[C@H]2[C@H](O1)CC(=O)[C@@H]2CCCCCCC(=O)O)O)(F)F,3.98,,,,,390.22,2,4,11,95.4706,83.83,4.3099
CCCCC(=C)C,3.72,,,,,98.11,0,0,3,34.339,0,2.7527
CCCCC(=C)CC,4.18032,,,,,112.13,0,0,4,38.956,0,3.1428
CCCCC(=O)C,1.38047,,,,,100.09,0,1,3,30.206,17.07,1.7656
CCCCC(=O)C=CC,2.57,,,,,126.1,0,1,4,39.346,17.07,2.3218
CCCCC(=O)N(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)[C@H](C(C)C)C(=O)O,3.55,0.04,,,2.318548387,435.23,2,5,10,121.3865,112.07,4.1617
CCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)C(=O)CO,3.79,,,,,446.27,2,6,6,118.5406,100.9,3.5227
CCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C,6.27818,,,,,356.24,1,3,4,102.1288,46.53,5.3503
CCCCC(=O)OCC(=O)[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)NC(=O)C(F)(F)F)O,2.66,,,,,723.21,5,13,10,165.1629,215.22,2.4622
CCCCC(=O)OCC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)C=C[C@@]43C)F)F)O)C)C,3.79,,,,,478.25,1,5,6,122.1618,80.67,4.4699
CCCCC(C)(C/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)OC)O)O,3.66,0.1,,,,382.27,2,5,13,106.2346,83.83,3.9536
CCCCC(C1=CC=CC=C1)O,2.83,,,,,164.12,1,1,4,50.9268,20.23,2.9102
CCCCC(CC)C(C#C)O,3.32,,,,,154.14,1,1,5,48.1458,20.23,2.1969
CCCCC(CC)C=O,2.97,,,,,128.12,0,1,5,39.37,17.07,2.4017
CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)[O-].[Na+],3.66,,,,,316.17,0,4,11,76.5652,66.43,0.8785
CCCCC(CC)CN=C(N)NC(=NCCCCCCN=C(N)NC(=NCC(CC)CCCC)N)N.Cl.Cl,3.07,,,,,580.42,6,4,19,171.805,177.58,4.2612
CCCCC(CC)CN1C(=O)C2C3CC(C2C1=O)C=C3,3.7,,134.3,341.69949,,275.19,0,2,6,77.743,37.38,3.0099
CCCCC(CC)CN1CC(CN(C1)CC(CC)CCCC)(C)N,5.7,,,,,339.36,1,3,12,107.2174,32.5,4.7117
CCCCC(CC)CO[P+](=O)OCC(CC)CCCC,4.78,,,,,305.22,0,3,14,86.1225,35.53,6.1098
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CCCCCCCCN1C(=O)C(=C(S1)Cl)Cl,3.78,,,,,281.04,0,3,7,71.975,22,4.5771
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CCCCCCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,475.1,0,5,9,92.2926,91.19,3.7324
CCCCCCCCN1CN(C=C1)C.Br,0.56,,,,,276.12,0,2,7,72.174,6.48,3.6009
CCCCCCCCNC(C)C(C1=CC=C(C=C1)SC(C)C)O,4.46,,,,,337.24,2,3,12,103.2355,32.26,5.5591
CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,1.46,,,,,292.19,4,6,9,73.0952,99.38,0.1634
CCCCCCCCOC(=O)/C=C\C(=O)OCCCCCCCC,6.38005,,,,,340.26,0,4,16,97.81,52.6,5.35
CCCCCCCCOC(=O)C,4.08,,,,,172.15,0,2,7,50.009,26.3,2.91
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CCCCCCCCOC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C(=O)OCC[N+](C)(CC)CC.[Br-],5.49,,,,,562.24,1,4,16,142.1241,64.63,3.3254
CCCCCCCCOS(=O)(=O)[O-].[Na+],1.35,,,,,232.07,0,4,8,49.0252,66.43,-1.1723
CCCCCCCCS(=O)(=O)[O-].[Na+],2.31,,,,,216.08,0,3,7,47.9402,57.2,-1.1039
CCCCCCCCS(=O)C(C)CC1=CC2=C(C=C1)OCO2,5.06,,,,,324.18,0,3,10,92.1164,35.53,4.4555
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CCCCCCCOC(=O)C,3.46,,,,,158.13,0,2,6,45.392,26.3,2.5199
CCCCCCCOC(=O)C1=CC=C(C=C1)O,4.83,,,,,236.14,1,3,7,67.1483,46.53,3.5194
CCCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCCC,6.49,,,,,362.25,0,4,14,104.525,52.6,5.941
CCCCCCN=C(O)C1C(=O)N(O)C(=O)c2ccccc21,1.84,0.001,,,,304.14,2,4,6,81.2188,90.2,2.6786
CCCCCCN=C(O)Oc1ccc(O)c(-c2ccccc2)c1,4.73,0.0035,,,,313.17,2,3,7,93.2436,62.05,4.9323
CCCCCCN=C(O)Oc1cccc(C2=NCCO2)c1,3.13,0.0157,,,,290.16,1,4,7,83.4988,63.41,3.3365
CCCCCCN1C(=O)C2=C(N=CN2C)N(C1=O)C,1.09,,,,,264.16,0,6,5,74.357,61.82,1.014
CCCCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,447.07,0,5,7,83.0586,91.19,2.9522
CCCCCCNC(=O)N1C=C(C(=O)NC1=O)F,2.63,,,,,257.12,2,4,5,64.2194,83.96,0.8137
CCCCCCO[C@@H](C)C1=CC=CC(=C1OC)C2=CSC(=N2)NC(=O)C3=CC(=C(C(=C3)Cl)/C=C(\C)/C(=O)O)Cl,8.56,0.001,,,92.10449674,590.14,2,6,13,158.313,97.75,8.5236
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CCCCCCOC(=O)C,2.96,,,,,144.12,0,2,5,40.775,26.3,2.1298
CCCCCCOC(=O)C(=C)C,3.58,,,,,170.13,0,2,6,49.915,26.3,2.686
CCCCCCOC(=O)C=C,3.33,,,,,156.12,0,2,6,45.298,26.3,2.2959
CCCCCCOC(=O)C1=CC=C(C=C1)O,4.35,,,,,222.13,1,3,6,62.5313,46.53,3.1293
CCCCCCOC(=O)C1=CC=CC=C1,3.45,,,,,206.13,0,2,6,60.8665,26.3,3.4237
CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC,6.81,2.71E-06,27.7,70.47711,,334.21,0,4,12,95.291,52.6,5.1608
CCCCCCOC(=O)C1=CN=CC=C1,3.51,,,,,207.13,0,3,6,58.6615,39.19,2.8187
CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(C(=O)OCCCCCC)OC(=O)CCC,4.72,,,,,514.35,0,8,23,138.268,105.2,6.2192
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CCCCCCOC1=CC=CC=C1C(=O)N,3.38,,,,,221.14,1,2,7,64.5969,52.32,2.7446
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CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)C1=CC(=C(C=C1)Cl)Cl.[Na+],4.76,,,,,480.16,1,4,14,117.5872,89.54,0.8349
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CCCCCn1cc(C(O)=NC23CC4CC(CC(C4)C2)C3)c(=O)cc1C(C)(C)C,5.03,0.01,,,,398.29,1,3,6,118.9958,54.59,5.6094
CCCCCOC(=O)C,2.3,,,,,130.1,0,2,4,36.158,26.3,1.7397
CCCCCOC(=O)C1=CC=C(C=C1)O,3.25,,,,,208.11,1,3,5,57.9143,46.53,2.7392
CCCCCOC(=O)C1=CC=CC=C1,3.62139,,,,,192.12,0,2,5,56.2495,26.3,3.0336
CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC,5.62,0.0986,301,765.8343,,306.18,0,4,10,86.057,52.6,4.3806
CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl,4.99,,432,1099.1376,,423.12,0,5,8,105.376,72.91,4.3351
CCCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)N=C(O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1,4.02,0.057,,,,690.37,2,8,13,189.2736,156.18,4.5964
CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@H]2[C@@H]([C@@H]([C@H](O2)C)O)O,0.02,,,,,359.15,3,8,6,84.5483,122.91,0.7602
CCCCCOC1=C(C=C(C=C1)C2C(=O)NC(=O)S2)OCC,3.74,,,,,323.12,1,5,8,86.5017,64.63,3.6784
CCCCCOC1=CC=CC=C1/C(=C\SC)/N2C=CN=C2,4.05,,,,,302.15,0,4,8,90.579,27.05,4.6618
CCCCN(/C(=N/[N+](=O)[O-])/N)N=O,-0.73,,,,,189.09,1,4,5,46.0258,114.19,0.2763
CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],5.29,,17.34,44.118162,,335.11,0,5,7,77.5478,89.52,4.1482
CCCCN(Cc1ccc(C(=O)NO)cc1)C(O)=Nc1ccccc1,3.64,0.11,,,,341.17,3,3,7,97.1785,85.16,3.6534
CCCCN(CCC(=O)OCC)C(=O)C,1.6,,,,,215.15,0,3,7,58.412,46.61,1.5882
CCCCN(CCCC)C(C1=CC=C(C=C1)OC)C(=O)N,2.42,,,,,292.22,1,3,10,86.3184,55.56,3.1238
CCCCN(CCCC)C1=CC(=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)O,3.74,,,,,369.19,2,4,10,106.9696,77.84,4.728
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CCCCN(CCCC)CCCOC(=O)C1=CC=C(C=C1)N,3.03,,,,,306.23,1,4,11,92.0099,55.56,3.7179
CCCCN(CCCC)CCO,2.65,,,,,173.18,1,2,8,53.3418,23.47,1.8809
CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C,4.83,,26.74,68.034582,,380.21,0,5,9,107.62,42.01,5.2961
CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N2CCOCC2,2.78,,,,,398.29,0,4,9,108.538,65.56,2.095
CCCCN(CCNCCC1=C2C(=C(C=C1)O)NC(=O)S2)C(=O)CCOCCC3=CC=CC=C3,,,25.92,65.948256,,485.23,3,6,15,137.7542,94.66,3.7054
CCCCN=C(N)N=C(N)N,-1.2,0.9,,,,157.13,3,1,3,47.2072,102.78,-0.6254
CCCCN=C(O)N1Cc2[nH][nH]c(=NC(=O)[C@@H](C)c3ccc4ccccc4c3)c2C1,4.13,0.01,,,,405.22,3,2,5,117.1622,96.84,3.7567
CCCCN=C(O)N1Cc2[nH]nc(N=C(O)Cc3ccc(N4CCCC4)cc3)c2C1,3.02,0.05,,,,410.24,3,4,7,118.9903,100.34,3.8703
CCCCN1C(=O)[C@H](NC(=O)C12CCN(CC2)CC3=CC=C(C=C3)OC4=CC=C(C=C4)C(=O)O)[C@@H](C5CCCCC5)O.Cl,4.75,,,,,613.29,3,6,10,165.5408,119.41,5.0018
CCCCN1C(=O)C2=CC=CC=C2C1=O,0.92,,,,,203.09,0,2,3,56.717,37.38,2.0827
CCCCN1C[C@@H]([C@H]([C@@H]([C@H]1CO)O)O)O,-0.48,,,,,219.15,4,5,4,55.3752,84.16,-1.4543
CCCCN1C=C[N+](=C1)C.C(=[N-])=NC#N,-3.02,,,,,205.13,0,3,3,56.923,67.26,1.32348
CCCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,419.04,0,5,5,73.8246,91.19,2.172
CCCCN1C=C[N+](=C1C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,433.06,0,5,5,78.5616,91.19,2.48042
CCCCN1CCCC1C(=O)NC2=C(C=C(C=C2C)C)C,3.42,,,,,288.22,1,2,5,88.7857,32.34,3.81486
CCCCN1CN(C=C1)C.Br,1,,,,,220.06,0,2,3,53.706,6.48,2.0405
CCCCNC(=O)N,0.41,,,,,116.09,2,1,3,32.4941,55.12,0.4548
CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,2.12,1.77E-06,26,66.1518,,290.14,2,5,4,79.4654,85.25,2.5724
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,2.34,0.04,1.324,3.3686532,,270.1,2,3,5,69.8072,75.27,1.78302
CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)N,1.01,,,,,271.1,3,4,5,69.4826,101.29,1.0568
CCCCNC(C)(C)[P+](=O)O,1.02,,,,,178.1,2,2,5,46.815,49.33,1.8469
CCCCNC1=C(C(=CC(=C1)C(=O)O)S(=O)(=O)N)OC2=CC=CC=C2,2.82,0.031,,,39.0332397,364.11,3,5,8,94.6882,118.72,3.0365
CCCCNC1=C2C(=C(C=C1)NCCCC)C(=O)C3=CC=CC=C3C2=O,3.9,,,,,350.2,2,4,8,106.5444,58.2,4.886
CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC.Cl,3.01,,,,,340.17,1,6,7,94.5412,69.04,3.57012
CCCCNC1=CC=C(C=C1)C(=O)OCC[NH+](CC)CC.[Cl-],3.26,,,,,328.19,2,3,10,87.0339,42.77,-1.0159
CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C.Cl,3.51,,,,,300.16,1,4,8,85.9242,41.57,3.0388
CCCCNC1=CC=C(C=C1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC,2.45,,,,,603.36,1,12,32,158.5502,121.4,2.8346
CCCCNC1=CC=CC=C1,3.58,,,,,149.12,1,1,4,49.8397,12.03,2.8986
CCCCNC1CC(NC(C1)(C)C)(C)C,4,,,,,212.23,2,2,4,67.2264,24.06,2.6853
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CCCCNCC(C1=CC=C(C=C1)O)O,2.02,,,,,209.14,3,3,6,60.8443,52.49,1.8153
CCCCNP(=S)(N)N,1.9,,,,,167.06,3,1,4,45.5705,64.07,0.518
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CCCCNS(=O)(=O)C1=CC=CC=C1,2,,,,,213.08,1,2,5,56.5385,46.17,1.765
CCCCO[P+](=O)OCCCC,1.43,,,,,193.1,0,3,8,49.3265,35.53,3.2772
CCCCOC(=O)[C@@H](C)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)C#N)F,3.31,,,,,357.14,0,5,8,93.588,68.55,4.60028
CCCCOC(=O)C,1.78,,,,,116.08,0,2,3,31.541,26.3,1.3496
CCCCOC(=O)C(=C)C,2.88,,,,,142.1,0,2,4,40.681,26.3,1.9058
CCCCOC(=O)C(=O)NC1=CC=CC(=C1)C2=NNN=N2,1.62,,,,,289.12,2,6,5,74.1104,109.86,1.1485
CCCCOC(=O)C=C,2.36,,,,,128.08,0,2,4,36.064,26.3,1.5157
CCCCOC(=O)C1=CC=C(C=C1)N,2.87,,,,,193.11,1,3,4,56.0449,52.32,2.2257
CCCCOC(=O)C1=CC=C(C=C1)O,3.56,0.04157,39.3,99.99099,,194.09,1,3,4,53.2973,46.53,2.3491
CCCCOC(=O)C1=CC=CC=C1,3.83,0.313,864,2198.2752,,178.1,0,2,4,51.6325,26.3,2.6435
CCCCOC(=O)C1=CC=CC=C1C(=O)O,2.37,0.2077,0.7359,1.87235037,,222.09,1,3,5,58.5918,63.6,2.3417
CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2,4.82,3.22E-06,427,1086.4161,,312.14,0,4,7,87.194,52.6,4.0005
CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,4.61,0.028,42.5,108.13275,,278.15,0,4,8,76.823,52.6,3.6004
CCCCOC(=O)C1=CC=CC=C1N,2.76,,,,,193.11,1,3,4,56.0449,52.32,2.2257
CCCCOC(=O)C1=CC=CC=C1O,4.61742,,,,,194.09,1,3,4,53.2973,46.53,2.3491
CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)O,3.35419,,,,,360.21,1,7,14,91.7848,99.13,2.5276
CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C,4.37,0.00942,261,664.0623,,402.23,0,8,15,101.332,105.2,3.0984
CCCCOC(=O)CCC(=O)C,1.7,,,,,172.11,0,3,6,45.782,43.37,1.6989
CCCCOC(=O)CCCCCCCCC=C,5.77,,,,,240.21,0,2,12,73,26.3,4.6365
CCCCOC(=O)COC(=O)C1=CC=CC=C1C(=O)OCCCC,3.67,,,,,336.16,0,6,10,87.782,78.9,3.1436
CCCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl,4.01,,,,,276.03,0,3,6,67.824,35.53,3.7155
CCCCOC(=O)N(C)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C,4.69826,,,,,382.16,0,6,6,100.25,68.31,4.2624
CCCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)O)N=C(O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1,3.63,0.037,,,,676.36,2,8,12,184.6566,156.18,4.2063
CCCCOC(CC)O,1.16,,,,,132.12,1,2,5,37.1578,29.46,1.5315
CCCCOC(CC)OC(C)COC(CC)O,2.47,,,,,248.2,1,4,11,67.7358,47.92,2.6893
CCCCOC=C,1.89,,,,,100.09,0,1,4,31.057,9.23,1.9466
CCCCOC1=C(C=CC(=C1)C(=O)OCCN(CC)CC)N.Cl,2.48,,,,,344.19,1,5,10,96.5759,64.79,3.3681
CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2.Cl,3.83,,,,,325.18,0,3,8,93.3315,29.54,4.346
CCCCOC1=CC=C(C=C1)CC(=O)NO,2.08,,,,,223.12,2,3,6,60.4782,58.56,1.9134
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CCCCOC1=NC(=C2C(=N1)N(CC(=O)N2)CC3=CC=CC(=C3)CN4CCCC4)N,2.25,,9.301,23.6645343,,410.24,2,7,8,117.4801,96.61,2.7922
CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC,4.4,,,,,343.23,1,4,10,102.2672,54.46,3.4853
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CCCCOCCOC(=O)C1=CC=CC=C1C(=O)OCCOCCCC,3.64,,,,,366.2,0,6,14,98.461,71.06,3.6336
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CCCCOCNC(=O)C=C,0.51,,,,,157.11,1,2,6,44.0667,38.33,1.0628
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CCCN([C@@H]1CCC2=C(C1)C=C(C=C2)OC)C3CCN(CC3)C(=O)C4CCNCC4,4.28,,,,,413.3,1,4,6,120.9997,44.81,3.2551
CCCN(CC)C(CC)C(=O)NC1=C(C=CC=C1C)C,3.69,0.06,,,,276.22,1,2,7,86.1627,32.34,3.75244
CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C,4.62,0.005446,3.353,8.5310379,,297.27,0,3,5,87.374,21.7,4.0663
CCCN(CC1CC1)C2=C(C=C(C=C2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],5.58,,,,,347.11,0,5,7,79.9808,89.52,4.1482
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC=CC=C1,0.57,,,,,334.19,2,3,10,91.728,86.71,2.2984
CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CC1)CCOC(=O)CC2=C(N(C3=C2C=C(C=C3)OC)C(=O)C4=CC=C(C=C4)Cl)C)NC(=O)C5=CC=CC=C5,5.67,,,,,843.4,1,11,21,231.6187,139.72,6.16422
CCCN(CCC)C(=O)CC1=C(N=C2N1C=C(C=C2)Cl)C3=CC=C(C=C3)Cl,5.17,,,,,403.12,0,3,7,111.514,37.61,5.4992
CCCN(CCC)C(=O)SCCC,3.84,0.01906,25.1,63.86193,,203.13,0,2,6,60.3,20.31,3.3716
CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],4.1,,7.216,18.3596688,,350.12,1,6,7,81.9602,115.54,3.7304
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(C)C)[N+](=O)[O-],4.5,2.92E-08,12.5,31.80375,,309.17,0,5,8,86.6348,89.52,4.2528
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],5.34,0.00252,210,534.303,,335.11,0,5,7,77.5478,89.52,4.1482
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-],3.52,,,,,345.1,0,7,8,85.6556,123.66,2.5329
CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-],3.72,0.004802,20.2,51.39486,,346.09,1,7,8,83.919,149.68,1.7768
CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1,2.7,0.6,,,14.09666583,260.19,1,2,7,79.5017,32.34,2.8457
CCCN(CCC)CCC1=CNC2=CC=CC=C21.Cl,4.43,,,,,280.17,1,1,7,86.2727,19.03,4.2542
CCCN(CCC)S(=O)(=O)C1=CC=C(C=C1)C(=O)O,3.21,0.13,,,,285.1,1,3,7,72.7421,74.68,2.1955
CCCN(CCC1=CC=CS1)[C@H]2CCC3=C(C2)C=CC=C3O,4.7,0.08,,,,315.17,1,3,6,93.8068,23.47,4.2657
CCCN(CCCl)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],4.63,,,,,355.05,0,5,7,77.9768,89.52,3.977
CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2,4.1,0.02237,16.4,41.72652,,375.03,0,4,6,91.852,47.36,4.6024
CCCN.[N+](=O)(O)[O-],0.48,,,,,122.07,2,3,1,28.1263,89.39,0.0074
CCCN=C(O)c1cc(F)ccc1CN=C(O)c1nc(C(C)(C)C)n(C)c(=O)c1O,1.99,0.02,,,,418.2,3,6,6,113.4364,120.3,3.1419
CCCN=c1cc(C(O)=N[C@@H](CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)[nH]1,2.23,0.015,,,,526.25,3,7,10,139.7433,160.78,2.2261
CCCN=C1N(C(=O)/C(=C/C2=CC(=C(C=C2)OC[C@@H](CO)O)Cl)/S1)C3=CC=CC=C3C,4.49,0.01,,,32.85121482,460.12,2,6,8,126.8656,82.36,4.26732
CCCn1[nH]c(=NC(O)=NC23CC4CC(CC(C4)C2)C3)cc1C,3.69,0.01,,,,316.23,2,2,3,90.3405,65.67,3.31812
CCCn1[nH]c(=NC(O)=NC2C3CC4CC(C3)CC2C4)cc1C,3.55,0.011,,,,316.23,2,2,3,90.2705,65.67,3.17402
CCCN1C[C@@H](C[C@H]2[C@H]1CC3=CNC4=CC=CC2=C34)CSC.CS(=O)(=O)O,4.19,,,,,410.17,2,4,4,114.3573,73.4,3.7751
CCCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,405.03,0,5,4,69.2076,91.19,1.7819
CCCN1C=C[N+](=C1C)C.[I-],1.59,,,,,266.03,0,1,2,40.636,8.81,-1.96498
CCCN1C=C[N+](=C1C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,419.04,0,5,4,73.9446,91.19,2.09032
CCCN1C=NC2=C1C(=O)N(C(=O)N2C)CCCCC(=O)C,1.04,,,,,306.17,0,7,7,84.057,78.89,1.066
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C34CCC(CC3)(CC4)CCC(=O)O,2.75,0.1,,,,416.24,2,6,8,113.8785,109.98,3.1631
CCCN1C2=C(C(=O)NC1=O)NC=N2,0.33,0.55,,,3.13010343,194.08,2,4,2,51.2654,83.54,-0.1771
CCCN1CC[C@H](N=C(O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(O)=NC2(c3ncccn3)CC2)C1,3.05,0.221,,,,510.22,2,7,8,132.6546,120.23,4.4607
CCCN1CCC[C@H](C1)C2=CC(=CC=C2)O.Cl,0.2701,,,,,255.14,1,2,3,74.0608,23.47,3.4034
CCCN1CCC[C@H]2[C@H]1CC3=C(C2)NN=C3.Cl,1.99,,,,,255.15,1,2,2,71.6197,31.92,2.4207
CCCN1CCC[C@H]2[C@H]1CC3=CN=C(N=C3C2)N,2.28,,,,,246.18,1,4,2,72.2284,55.04,1.648
CCCN1CCCN(c2ncc(-c3cc4nccc(N=c5cncc[nH]5)c4cc3C)cn2)CC1,4.46,0.12,,,,454.26,1,7,5,134.8777,86.19,3.87782
CCCN1CCCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1,4.15,0.1,,,,440.24,1,7,5,130.1407,86.19,3.5694
CCCN1CCCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3C)cn2)CC1,4.46,0.06,,,,454.26,1,7,5,134.8777,86.19,3.87782
CCCN1CCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1,3.76,0.05,,,,426.23,1,7,5,125.5237,86.19,3.1793
CCCN1CCO[C@H](c2cccc(O)c2)C1,2.18,0.35,,,,221.14,1,3,3,63.5308,32.7,2.1755
CCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)Cl,2.27,0.03,,,,276.03,2,3,4,65.4632,75.27,1.7379
CCCNC(C)(C)COC(=O)C1=CC=CC=C1.Cl,2.57,,,,,271.13,1,3,6,76.3452,38.33,3.0434
CCCNS(=O)(=O)NC1=C(C(=NC=N1)OCCOC2=NC=C(C=N2)Br)C3=CC=C(C=C3)Br,3.69,0.01,,,,585.96,2,8,11,126.7262,128.22,3.5727
CCCOC(=O)C,1.24,,,,,102.07,0,2,2,26.924,26.3,0.9595
CCCOC(=O)C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)C(=O)OCCC,4.11,,,,,385.96,0,4,6,87.629,52.6,5.4338
CCCOC(=O)C1=CC(=C(C(=C1)O)O)O,1.8,0.0258,49.7,126.45171,,212.07,3,5,3,52.0099,86.99,1.3702
CCCOC(=O)C1=CC=C(C=C1)N,2.43,,,,,179.09,1,3,3,51.4279,52.32,1.8356
CCCOC(=O)C1=CC=C(C=C1)O,3.04,0.07639,38,96.6834,,180.08,1,3,3,48.6803,46.53,1.959
CCCOC(=O)C1=CC=CC=C1,3.01,,,,,164.08,0,2,3,47.0155,26.3,2.2534
CCCOC(=O)C1=CC=CC=C1C(=O)OCCC,3.27,,858,2183.0094,,250.12,0,4,6,67.589,52.6,2.8202
CCCOC(=O)C1=CC=CC=C1O,3.79,,,,,180.08,1,3,3,48.6803,46.53,1.959
CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC,3.56,0.865,592,1506.2256,,251.12,0,5,6,65.384,65.49,2.2152
CCCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2,3.07,,,,,258.14,0,4,5,73.0555,44.12,3.0592
CCCOC(=O)CC1=CC(=C(C=C1)OCC(=O)N(CC)CC)OC,2.45,,,,,337.19,0,5,10,91.371,65.07,2.4381
CCCOC(C)OCCC1=CC=CC=C1,2.80221,,,,,208.15,0,2,7,61.803,18.46,3.0183
CCCOC1=C(C(=C(S1)C(=O)N2CCC(CC2)C3=C(C=CC(=C3)CN)F)C)Br.Cl,3.26,,,,,504.06,1,4,6,121.9599,55.56,5.64722
CCCOC1=C(C=C(C=C1)C(=O)OCCN(CC)CC)N.Cl,2.67,,,,,330.17,1,5,9,91.9589,64.79,2.978
CCCOC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)CC)C3=NC(=O)C4=NN(C(=C4N3)CC)CC5=CC=CC=N5,3.14,,,,,565.25,1,9,10,152.9605,126.31,2.9073
CCCOC1=C(C=CC(=C1)N)C(=O)OCCN(CC)CC.Cl,2.11,,,,,330.17,1,5,9,91.9589,64.79,2.978
CCCOC1=CC=CC=C1C2=NC(=O)C3=NNNC3=N2,1.2,,,,,271.11,2,5,4,72.6424,96.55,1.4486
CCCOC1=CC2=C(C=C1)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CCC4OC)C,8.1,,,,,328.24,0,2,4,97.642,18.46,5.3465
CCCOC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,1.98,,,,,249.11,2,4,4,67.9074,76.24,2.53
CCCOC1=CC2=C(C=C1)N=C(S2)NC(=O)OC,2.61,,,,,266.07,1,5,4,71.4337,60.45,3.2634
CCCOC1=NN(C(=O)N1C)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C(=O)OC.[Na+],1.35,0.00891,0.91,2.315313,,420.07,0,10,6,92.3743,140.66,-2.1081
CCCOc1cc([C@H](c2cc3cc(Br)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OC)n1,7.52,,,,,632.19,1,7,12,169.8998,77.19,7.5209
CCCOc1cccc(CCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)c1,0.17,0.32,,,,339.2,4,6,8,91.0162,93.39,0.1672
CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2,1.4,0.00839,19.6,49.86828,,345.09,0,4,5,82.284,39.41,4.5602
CCCS(=O)(=O)N1CCN(C2(CN=C(O)c3c(F)cccc3F)CCC(F)(F)CC2)CC1,3,0.13,,,,479.19,1,4,7,113.7606,73.21,3.5749
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)C4=CC=C(C=C4)Cl)F,4.1,0.01,6.61,16.817823,10.83950359,489.07,2,4,7,124.0307,91.92,5.5442
CCCS(=O)(=O)NC1CC(C1)N(C)C2=NC=NC3=C2C=CN3,0.83,0.36,,,,323.14,2,5,6,86.3152,90.98,1.2545
CCCS(=O)C1=CC2=C(C=C1)N=C(N2)NC(=O)OC,1.27,,,,,281.08,2,4,4,73.6878,84.08,2.2588
CCCSC1=C(C=C(C(=C1)OC)CCN)OC.Cl,2.68,,,,,291.11,1,4,7,80.5674,44.48,3.1289
CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,3.07,,12.59,32.032737,,265.09,2,4,4,73.1364,67.01,3.2433
CCCSC1=NC(=C2C(=N1)N(N=N2)[C@@H]3C[C@@H]([C@H]([C@H]3O)O)OCCO)N[C@@H]4C[C@H]4C5=CC(=C(C=C5)F)F,2.8,0.002,,,,522.19,4,11,10,127.7531,138.44,2.0137
CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl,4.68,,141,358.7463,,371.94,0,4,7,81.7615,35.53,5.7691
CCCSP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl,5.67,,,,,343.96,0,4,7,85.75,18.46,5.7764
CCCSP(=S)(OCC)OC1=CC=C(C=C1)SC,5.48,,,,,322.03,0,5,8,87.511,18.46,5.1915
CCCSSC(=C(C)N(CC1=CN=C(N=C1N)C)C=O)CCO,3.27,,,,,356.13,2,7,10,97.5312,92.34,2.73092
CCCSSCC=C,2.94,,,,,148.04,0,2,5,45.404,0,2.9638
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1,4.85,0.18,,,,632.22,0,6,11,162.4746,91.83,4.8494
CCN(C(=O)N)N=O,0.23,,,,,117.05,1,3,2,27.7584,75.76,0.0684
CCN(C(C)C)C(=O)C1=CC(=CC(=C1)C)OC[C@H](C)NC2=CC=NC=C2.CC1=CC=C(C=C1)S(=O)(=O)O,4.37,,,,,527.25,2,6,9,146.8358,108.83,5.38164
CCN(C)S(=O)(=O)C[C@@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C,6.23,,5.9,15.01137,,596.19,1,4,9,155.5426,94.99,6.2278
CCN(C1(C(O)=NO)CN(C(=O)C(C)C)C1)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1,2.88,,11,27.9873,,540.2,2,7,9,142.8191,132.63,3.71552
CCN(C1=CC=CC(=C1)C2=CC=NC3=C(C=NN23)C#N)C(=O)C,1.23,0.4,2.843,7.2334449,61.17021277,305.13,0,5,3,86.839,74.29,2.64078
CCN(C1=CC=CC=C1)C(=O)N(CC)C2=CC=CC=C2,4.08,,,,,268.16,0,1,4,84.32,23.55,4.1594
CCN(C1=CC=CC=C1C)C(=O)C=CC,2.92,,,,,203.13,0,1,3,64.02,20.31,2.92402
CCN(C1CCCCC1)C(=O)C2=C(N(N=C2)C3=CC=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)C5=CN=CO5,,,9.5,24.17085,,519.19,1,7,8,139.895,110.33,5.1229
CCN(C1CCCCC1)C(=O)SCC,3.92,,34.48,87.727464,,215.13,0,2,3,62.781,20.31,3.5141
CCN(C1CCOCC1)C2=CC(=CC(=C2C)C(=O)NCC3=C(C=C(NC3=O)C)C)C4=CC=C(C=C4)CN5CCOCC5,2.82,0.12,,,,572.34,2,6,9,167.2789,86.9,4.73466
CCN(CC#N)C1=CC=CC(=C1)C,1.77,,,,,174.12,0,2,3,54.679,27.03,2.3449
CCN(CC(=C)C)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],5.11,,3.026,7.6990518,,333.09,0,5,6,77.4538,89.52,3.9242
CCN(CC(C)O)C1=NN=C(C=C1)NNC(=O)OCC,1.05,,,,,283.16,3,7,7,75.3802,99.61,0.7567
CCN(CC)[C@@H](C)CN=C(O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(O)C2)c1,3.16,0.177,,,,505.23,2,9,9,144.1666,102.38,3.7356
CCN(CC)[C@@H](C)CN=C(O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(OC)C2)c1,3.81,0.071,,,,519.24,1,9,10,148.9568,91.38,4.3897
CCN(CC)C(=O)/C(=C/C1=CC(=C(C(=C1)O)O)[N+](=O)[O-])/C#N,1.6,0.02,,,495.6896552,305.1,2,6,5,77.944,127.7,1.78138
CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C,2.95,,,,,323.2,1,2,3,97.8157,39.34,2.906
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CCN[C@H]1CN(S(=O)(=O)C2=C1C=C(S2)S(=O)(=O)N)CCCOC,0.31,,,,,383.06,2,7,7,87.3617,118.8,0.0869
CCN=C(NS(=O)(=O)c1c(C)nn(C)c1Cl)N1CC(CC)C=N1,1.36,,11,27.9873,,360.11,1,6,4,90.2315,91.95,1.36372
CCN=C(NS(=O)(=O)c1c(Cl)nc2sccn12)N1CC(CC)C=N1,2.03,,20,50.886,,388.05,1,7,4,95.3555,91.43,2.031
CCN=C(NS(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CC(CC)C=N1,2.98,,139,353.6577,,376.05,1,4,4,93.7385,74.13,2.9752
CCN=C(NS(=O)(=O)c1cc(O)cc(Cl)c1)N1CC2(C=N1)CCCC2,2.56,,107,272.2401,,384.1,2,5,3,97.5133,94.36,2.5616
CCN=C(NS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CC(CC)C=N1,2.98,,92,234.0756,,376.05,1,4,4,93.7385,74.13,2.9752
CCN=C(NS(=O)(=O)c1ccc(Cl)cc1)N1CC(CC)C=N1,2.32,,40,101.772,,342.09,1,4,4,88.7285,74.13,2.3218
CCN=C(NS(=O)(=O)c1ccc(Cl)s1)N1CC(CC)C=N1,2.38,,39,99.2277,,348.05,1,5,4,86.6055,74.13,2.3833
CCN=C(NS(=O)(=O)c1ccc(N)c(Cl)c1)N1CC(CC)C=N1,1.9,,10,25.443,,357.1,2,5,4,93.1409,100.15,1.904
CCN=C(NS(=O)(=O)c1ccc(N)c(Cl)c1)N1CC2(C=N1)CCCC2,2.44,,27,68.6961,,383.12,2,5,3,100.2609,100.15,2.4382
CCN=C(NS(=O)(=O)c1ccc(N)cc1)N1CC(CC)C=N1,1.25,,4,10.1772,,323.14,2,5,4,88.1309,100.15,1.2506
CCN=C(NS(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCCC2,1.78,,8,20.3544,,349.16,2,5,3,95.2509,100.15,1.7848
CCN=C(NS(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCCCC2,2.17,,17,43.2531,,363.17,2,5,3,99.8679,100.15,2.1749
CCN=C(NS(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCNCC2,0.59,,1,2.5443,,364.17,3,6,3,98.8866,112.18,0.5942
CCN=C(NS(=O)(=O)c1ccc(O)c(Cl)c1)N1CC2(C=N1)CCCC2,2.56,,34,86.5062,,384.1,2,5,3,97.5133,94.36,2.5616
CCN=C(NS(=O)(=O)c1ccc(O)cc1)N1CC2(C=N1)CCCC2,1.91,,21,53.4303,,350.14,2,5,3,92.5033,94.36,1.9082
CCN=C(NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)N1CC(CC)C=N1,1.07,,4,10.1772,,386.11,1,6,5,96.8283,108.27,1.0719
CCN=C(NS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)cc2c1)N1CC(C)(C)C=N1,3.17,,22,55.9746,,415.13,2,4,3,100.5772,89.92,3.1685
CCN=C(NS(=O)(=O)c1ccc2[nH]ccc2c1)N1CC2(C=N1)CCCC2,2.68,,11,27.9873,,373.16,2,4,3,102.6952,89.92,2.6839
CCN=C(NS(=O)(=O)c1ccc2[nH]ccc2c1)N1CC2(C=N1)CCNCC2,1.49,,1,2.5443,,388.17,3,5,3,106.3309,101.95,1.4933
CCN=C(NS(=O)(=O)c1ccc2[nH]ncc2c1)N1CC2(C=N1)CCCC2,2.08,,19,48.3417,,374.15,2,5,3,100.4902,102.81,2.0789
CCN=C(NS(=O)(=O)c1ccc2ccccc2c1)N1CC(CC)C=N1,2.82,,41,104.3163,,358.15,1,4,4,101.2245,74.13,2.8216
CCN=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(CC)C=N1,2.69,,27,68.6961,,376.12,1,4,4,88.7205,74.13,2.6872
CCN=C(NS(=O)(=O)c1cccc(C)c1)N1CC(CC)C=N1,1.98,,51,129.7593,,322.15,1,4,4,88.4555,74.13,1.97682
CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1CC(CC)(CC)C=N1,3.1,,34,86.5062,,370.12,1,4,5,97.9625,74.13,3.102
CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1CC(CC)C=N1,2.32,,51.66666667,131.4555,,342.09,1,4,4,88.7285,74.13,2.3218
CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1CC(CF)(CF)C=N1,2.22,,11,27.9873,,378.07,1,4,5,89.3305,74.13,2.221
CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCCC2,2.86,,26,66.1518,,368.11,1,4,3,95.8485,74.13,2.856
CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCCCC2,3.25,,48,122.1264,,382.12,1,4,3,100.4655,74.13,3.2461
CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCOCC2,2.09,,5,12.7215,,384.1,1,5,3,97.4335,83.36,2.0924
CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccc(F)cc1,3.57,,107,272.2401,,408.08,1,4,4,103.8385,74.13,3.5661
CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccccc1,3.43,,73,185.7339,,390.09,1,4,4,103.8805,74.13,3.427
CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccco1,3.02,,92,234.0756,,380.07,1,5,4,96.1465,87.27,3.02
CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccncc1,2.82,,50,127.215,,391.09,1,5,4,101.6755,87.02,2.822
CCN=C(NS(=O)(=O)c1cccc(Cl)c1F)N1CC(CC)C=N1,2.46,,36,91.5948,,360.08,1,4,4,88.6865,74.13,2.4609
CCN=C(NS(=O)(=O)c1cccc(F)c1)N1CC(CC)C=N1,1.81,,33,83.9619,,326.12,1,4,4,83.6765,74.13,1.8075
CCN=C(NS(=O)(=O)c1cccc(OC)c1)N1CC(CC)C=N1,1.68,,46,117.0378,,338.14,1,5,5,90.2705,83.36,1.677
CCN=C(NS(=O)(=O)c1cccc2ccccc12)N1CC(CC)C=N1,2.82,,77,195.9111,,358.15,1,4,4,101.2245,74.13,2.8216
CCN=C(NS(=O)(=O)c1ccccc1)N1CC(C)(C)C=N1,1.67,,1,2.5443,,308.13,1,4,3,83.7185,74.13,1.6684
CCN=C(NS(=O)(=O)c1ccccc1)N1CC(CC)C=N1,1.67,,15,38.1645,,308.13,1,4,4,83.7185,74.13,1.6684
CCN=C(NS(=O)(=O)c1ccccc1Cl)N1CC(CC)C=N1,2.32,,39,99.2277,,342.09,1,4,4,88.7285,74.13,2.3218
CCN=C(NS(=O)c1sc2ccc(Cl)cc2c1C)N1CC(CC)C=N1,4.18,,82,208.6326,,396.08,1,4,4,108.0711,57.06,4.17882
CCN=C(O)c1cc(-c2ccc(NC(=O)[C@H](O)c3cc(F)cc(F)c3)cc2C)cnc1N,3.34,0.019,,,,440.17,4,5,6,118.4767,120.83,3.91402
CCN=C(O)c1cc(F)ccc1CN=C(O)c1nc(C(C)(C)C)n(C)c(=O)c1O,1.6,0.03,,,,404.19,3,6,5,108.8194,120.3,2.7518
CCN=C(O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1,2.78,,3.4,8.65062,,488.15,2,6,7,111.1282,110.27,3.3545
CCN=C(O)CC1CN(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc21,3.99,0.09,,,,395.15,1,5,4,112.5168,66.54,4.83092
CCN=C(O)COc1ccc(Cl)cc1CN=C(O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1,,0.15,,,,478.23,3,5,9,130.605,120.74,4.0503
CCN=C(O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3nnc(O)o3)cnc2N2C3CCC2CN(C)C3)cn1,4.05,0.211,,,,601.18,3,11,6,149.5483,148.92,4.6701
CCN=C(O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2C3CCC2CN(C)C3)cn1,5.26,0.03,,,,568.2,2,8,5,149.8925,102.66,5.4627
CCN=C(O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C#N)c2)cn1,4.3,0.059,,,,418.08,2,6,4,102.5205,107.08,4.50338
CCN=C(O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=N)NO)c2)cn1,3.52,0.35,,,,451.1,5,7,5,109.5564,139.4,3.93587
CCN=C(O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=N)O)c2)cn1,3.53,0.36,,,,436.09,4,6,5,107.263,127.37,4.51507
CCN=C(O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3c(C)noc3C)c2)cn1,5.7,0.045,,,,488.12,2,7,5,122.7765,109.32,5.90354
CCN=C(O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nc(=O)o[nH]3)c2)cn1,3.77,0.011,,,,477.08,3,8,5,113.9232,142.18,3.975
CCN=C(O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nc(C)no3)c2)cn1,4.79,0.063,,,,475.1,2,8,5,115.8345,122.21,4.99012
CCN=C(O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nn[nH]n3)c2)cn1,3.61,0.14,,,,461.1,3,8,5,110.9772,137.75,3.8118
CCN=C(O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnc(C)o3)c2)cn1,4.79,0.11,,,,475.1,2,8,5,115.8345,122.21,4.99012
CCN=C(O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnc(O)o3)c2)cn1,3.77,0.044,,,,477.08,3,9,5,112.7623,142.44,4.3873
CCN=C(O)Nc1cc(-c2nc(C3CC3)cs2)c(-c2cc(-c3nnc(O)o3)cnc2N2C3CCC2CN(C)C3)cn1,3.91,0.149,,,,573.23,3,11,7,156.5213,148.92,4.5287
CCN=C(O)Nc1cc(N2CCC(N)C2)c(C(O)=Nc2cccnc2)cn1,1.41,0.498,,,,369.19,4,6,5,106.3327,132.25,1.9961
CCN=C(O)Nc1cc(-n2cccn2)c(C(O)=Nc2cccnc2)cn1,2.06,0.095,,,,351.14,3,6,5,98.6493,120.81,2.6444
CCN=C(O)Nc1cc(Nc2ccc(OC)cc2)c(C(O)=Nc2cccnc2)cn1,3.62,0.028,,,,406.18,4,6,7,117.804,124.25,4.2109
CCN=C(O)Nc1cc(Nc2cccc(C)c2)c(C(O)=Nc2cccc(C)c2)cn1,4.84,0.001,,,,403.2,4,4,6,122.931,102.13,5.42414
CCN=C(O)Nc1ccc(-c2nc(N3C[C@@H]4CC[C@H](C3)O4)c3c(n2)[C@](C)(CCO)OC3)cc1,2.78,0.27,,,,453.24,3,7,6,125.6473,112.33,2.9848
CCN=C(O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)[C@](C)(CCN(C)C)OC3)cc1,3.21,0.41,,,,468.28,2,7,7,134.6345,95.34,3.4116
CCN=C(O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)C(C)(C)OC3)cc1,3.28,0.14,,,,411.23,2,6,4,117.1375,92.1,3.4798
CCN=C(O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3c(n2)C(C)(C)S(=O)(=O)C3)cc1,2.67,0.19,,,,459.19,2,7,4,124.9723,117.01,2.878
CCN=C(O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CC(C)(C)O)OC3)cc1,3.03,0.23,,,,455.25,3,7,6,127.7833,112.33,3.2324
CCN=C(O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)[C@](C)(CCO)OC3)cc1,2.25,0.22,,,,427.22,3,7,6,118.5713,112.33,2.4538
CCN=C(O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)C(C)(C)OC3=O)cc1,2.53,0.02,,,,411.19,2,7,4,113.169,109.17,2.7315
CCN=C(O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(=O)COC)cc1,2.74,0.27,,,,494.26,2,7,6,137.5115,112.41,2.9491
CCN=C(O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2C(C)=O)cc1,3.12,0.16,,,,464.25,2,6,4,131.3095,103.18,3.3226
CCN=C(O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)C[C@@H]2CC[C@H]3N2S(C)(=O)=O)cc1,2.53,0.14,,,,500.22,2,7,5,135.4723,120.25,2.7357
CCN=C(O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2nc(C)ns2)C3)cc1,3.23,0.03,,,,494.22,2,9,5,138.7225,111.89,3.43712
CCN=C(O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CCN(c2ncccn2)C3)cc1,2.86,0.02,,,,474.25,2,8,5,136.1085,111.89,3.0672
CCN=C(O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(c2cnccn2)CC3)cc1,2.86,0.03,,,,474.25,2,8,5,136.1085,111.89,3.0672
CCN=C(O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)CN(c2ncccn2)CC3)cc1,2.86,0.02,,,,474.25,2,8,5,136.1085,111.89,3.0672
CCN=C(O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)S(=O)(=O)CCC3)cc1,2.23,,28,71.2404,,445.18,2,7,4,119.6963,117.01,2.4344
CCN=C(O)Nc1ccc(-c2nc3c(c(N4CCOC[C@H]4C)n2)S(=O)(=O)CC3)cc1,1.84,,11,27.9873,,431.16,2,7,4,115.0793,117.01,2.0443
CCN=C(O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1,2.47,0.02,,,,460.23,2,8,5,131.5135,111.89,2.6787
CCN=C(O)Nc1nc2cc(-c3cc(C)n(CC)c(=O)c3)c(=O)n(C(C)C)c2s1,3.34,0.07,,,,415.17,2,7,5,118.5995,101.51,3.54172
CCN=C(O)Nc1nc2cc(-c3cc(C)n(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1,2.96,0.14,,,,445.18,2,8,7,124.8015,110.74,3.16822
CCN=C(O)Nc1nc2cc(-c3ccc(=O)n(CCOC)c3)c(=O)n(C(C)C)c2s1,2.66,0.07,,,,431.16,2,8,7,120.0645,110.74,2.8598
CCN=C(O)Nc1nc2cc(-c3ccc(C#N)nc3)c(=O)n(C(C)C)c2s1,3.11,0.04,,,,382.12,2,7,4,106.4385,116.19,3.31838
CCN=C(O)Nc1nc2cc(-c3ccc(-c4nnn(C)n4)nc3)c(=O)n(C(C)C)c2s1,2.43,0.08,,,,439.15,2,10,5,119.5155,136,2.6372
CCN=C(O)Nc1nc2cc(-c3ccc(-c4nnnn4C)nc3)c(=O)n(C(C)C)c2s1,2.43,0.07,,,,439.15,2,10,5,119.5155,136,2.6372
CCN=C(O)Nc1nc2cc(-c3ccc(OC)nc3)c(=O)n(C(C)C)c2s1,3.25,0.05,,,,387.14,2,7,5,108.2755,101.63,3.4553
CCN=C(O)Nc1nc2cc(-c3ccc4cnnn4c3)c(=O)n(C(C)C)c2s1,2.89,0.14,,,,397.13,2,8,4,110.4735,109.7,3.0944
CCN=C(O)Nc1nc2cc(-c3ccc4ncnn4c3)c(=O)n(C(C)C)c2s1,2.89,0.2,,,,397.13,2,8,4,110.4735,109.7,3.0944
CCN=C(O)Nc1nc2cc(-c3ccc4nncn4c3)c(=O)n(C(C)C)c2s1,2.89,0.26,,,,397.13,2,8,4,110.4735,109.7,3.0944
CCN=C(O)Nc1nc2cc(-c3ccc4nnnn4c3)c(=O)n(C(C)C)c2s1,2.29,0.18,,,,398.13,2,9,4,108.2685,122.59,2.4894
CCN=C(O)Nc1nc2cc(-c3cccnc3)c(=O)n(C(C)C(=N)O)c2s1,1.71,0.25,,,,386.12,4,7,5,106.405,136.48,2.96207
CCN=C(O)Nc1nc2cc(-c3cccnc3)c(=O)n(C(C)C(=O)O)c2s1,2.31,0.22,,,,387.1,3,7,5,103.6853,129.7,2.5114
CCN=C(O)Nc1nc2cc(-c3cccnc3)c(=O)n(C(C)C)c2s1,3.24,0.21,,,,357.13,2,6,4,101.7235,92.4,3.4467
CCN=C(O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC(C)C)c2s1,3.32,0.07,,,,371.14,2,6,5,106.1765,92.4,3.5218
CCN=C(O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC(F)F)c2s1,2.93,0.21,,,,379.09,2,6,5,97.3425,92.4,3.1309
CCN=C(O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC)c2s1,2.68,0.11,,,,343.11,2,6,4,97.0125,92.4,2.8857
CCN=C(O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC3CC3)c2s1,3.07,0.05,,,,369.13,2,6,5,104.0625,92.4,3.2758
CCN=C(O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC3CCCCC3)c2s1,4.24,0.02,,,,411.17,2,6,5,117.9135,92.4,4.4461
CCN=C(O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC3CCOCC3)c2s1,3.09,0.14,,,,413.15,2,7,5,114.8815,101.63,3.2924
CCN=C(O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1,3.71,0.06,,,,385.16,2,6,6,110.7935,92.4,3.9119
CCN=C(O)Nc1nc2cc(-c3ccn(CC)c(=O)c3)c(=O)n(C(C)C)c2s1,3.03,0.42,,,,401.15,2,7,5,113.8625,101.51,3.2333
CCN=C(O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1,2.66,0.26,,,,431.16,2,8,7,120.0645,110.74,2.8598
CCN=C(O)Nc1nc2cc(-c3ccn4ncnc4c3)c(=O)n(C(C)C)c2s1,2.89,0.1,,,,397.13,2,8,4,110.4735,109.7,3.0944
CCN=C(O)Nc1nc2cc(-c3cncc(C#N)c3)c(=O)n(C(C)C)c2s1,3.11,0.1,,,,382.12,2,7,4,106.4385,116.19,3.31838
CCN=C(O)Nc1nc2cc(-c3cncc(F)c3)c(=O)n(C(C)C)c2s1,3.38,0.1,,,,375.12,2,6,4,101.6815,92.4,3.5858
CCN=C(O)Nc1nc2cc(-c3cncc(OC)c3)c(=O)n(C(C)C)c2s1,3.25,0.08,,,,387.14,2,7,5,108.2755,101.63,3.4553
CCN=C(O)Nc1nc2cc(-c3cncnc3)c(=O)n(C(C)C)c2s1,2.64,0.15,,,,358.12,2,7,4,99.5185,105.29,2.8417
CCN=C1N[C@H]2[C@H](O[C@H](C(F)F)[C@@H](O)[C@@H]2O)S1,-0.22,0.99,,,,268.07,3,5,2,59.1693,74.08,-0.2209
CCN=C1N[C@H]2[C@H](O[C@H](CF)[C@@H](O)[C@@H]2O)S1,-0.52,0.87,,,,250.08,3,5,2,59.1403,74.08,-0.5165
CCN=C1N[C@H]2[C@H](O[C@H](CO)[C@@H](O)[C@@H]2O)S1,-1.49,0.76,,,,248.08,4,6,2,60.2511,94.31,-1.4937
CCN=c1nc[nH]n1-c1noc2c(F)c3c(cc12)CC1(C(O)=NC(=O)N=C1O)[C@H]1[C@H](C)O[C@H](C)CN31,0.87,0.037,,,,498.18,3,8,2,124.3473,166.72,1.9726
CCN=C1NS(=O)(=O)c2ccccc21,0.75,0.56,,,,210.05,1,3,1,53.8415,58.53,0.745
CCN=S1(=O)N=C(O)c2ccccc21,1.19,0.41,,,,210.05,1,2,1,54.9852,62.02,1.7666
CCN1/C(=C\C=C\C2=[N+](C3=CC=CC=C3C=C2)CC)/C=CC4=CC=CC=C41.[I-],5.36,,,,,480.11,0,1,4,115.43,7.12,2.6016
CCn1[nH]c(=NC(O)=NC2C3CC4CC(C3)CC2C4)cc1C,3.16,0.019,,,,302.21,2,2,2,85.6535,65.67,2.78392
CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C(F)(F)F)cc21,2.78,0.24,1.2,3.05316,,424.09,1,7,5,95.8925,113.56,2.77618
CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C3CC3)cc21,2.63,0.19,0.2,0.50886,,396.14,1,7,6,102.8655,113.56,2.63478
CCN1C(=CC(=N1)CC2=CC=CC=C2)C3CCN(CC3)C[C@H]4C[C@@H](C[C@@H]4C5=CC(=CC=C5)F)N(C)[C@H](C(C)C)C(=O)O,6.5,,,,,574.37,1,5,11,165.2418,61.6,6.4157
CCN1C(=O)C(NC1=O)C2=CC=CC=C2,1.05,,,,,204.09,1,2,2,55.1017,49.41,1.2994
CCN1C(=O)C2=CC=CC=C2C1=O,0.776902,,,,,175.06,0,2,1,47.483,37.38,1.3025
CCn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)N=C(O)[C@@H]4CNCCCO4)cc3)cc21,2.21,0.06,,,,434.2,2,7,6,121.9795,112.78,3.05108
CCN1C(C2=CC=CC=C2C1=O)NC3=CC=C(C=C3)OCCN4CCCCC4,3.54,,,,,379.23,1,4,7,111.7442,44.81,4.1377
CCn1c(-c2cnc(C)nc2)nc2c(N[C@H]3CCN(C(=O)C4CC4)C3)ncnc21,2.03,0.7,,,,392.21,1,8,5,108.0917,101.72,2.03442
CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC,1.61,,,,,645.31,3,12,9,160.4679,153.45,0.6481
CCN1C[C@H]2CN(C[C@@H](C1)C2OC(=O)C3=CC=C(C=C3)Cl)C,2.64,,,,,322.14,0,4,3,87.2465,32.78,2.3787
CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O,1.59,0.749,1.1,2.79873,,232.08,1,4,2,63.3733,72.19,1.42302
CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O,-1.02,0.13,,,,319.13,2,5,3,85.882,74.57,1.2683
CCN1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O,0.94,,,,,261.06,1,5,2,66.9643,77.76,1.4483
CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCCC3)C(=O)O,0.04,,,,,288.12,1,6,3,77.8783,88.32,1.1098
CCN1C=C(C(=O)C2=CN=C(N=C21)N3CCNCC3)C(=O)O,-2.15,0.7,,,,303.13,2,7,3,81.514,100.35,-0.0808
CCN1C=C[N+](=C1)C.C(=[N-])=NC#N,-4.01,,,,,177.1,0,3,1,47.689,67.26,0.54328
CCN1C=C[N+](=C1)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,391.01,0,5,3,64.5906,91.19,1.3918
CCN1C=C[N+](=C1)C.CC1=CC=C(C=C1)S(=O)(=O)[O-],0.05,,,,,282.1,0,4,2,70.4242,66.01,1.23162
CCN1C=C[N+](=C1)C.CCOP(=O)([O-])OCC,-0.64,,,,,264.12,0,5,5,62.1405,67.4,0.8603
CCN1C=C[N+](=C1C)C.C(F)(F)(F)S(=O)(=O)[N-]S(=O)(=O)C(F)(F)F,2.04,,,,,405.03,0,5,3,69.3276,91.19,1.70022
CCN1C=CC(=NC1=O)NS(=O)(=O)C2=CC=C(C=C2)N,1.37,,,,,294.08,2,6,4,75.8339,107.08,0.6462
CCN1C=CN(C1C)C.Br,0.77,,,,,206.04,0,2,1,49.067,6.48,1.6488
CCN1C=CN=C1CC2COC3=CC=CC=C3O2,2.31,,,,,244.12,0,4,3,67.958,36.28,2.2855
CCN1C=NC(=C1C(=O)NC)C(=O)NC,-0.47,0.92,,,,210.11,2,4,3,54.6814,76.02,-0.3778
CCN1C2=C(C(=N1)C)NC(=C3C=CC(=O)C=C3)CNC2=O,1.72,,,,,284.13,2,5,1,78.9069,76.02,1.31592
CCN1C2=C(C(=O)N(C1=O)CC)N(C(=N2)/C=C/C3=CC(=C(C=C3)OC)OC)C,2.72,0.02,,,22.16197033,384.18,0,8,6,109.056,80.28,2.1241
CCN1C2=C(C=C(C=C2)[N+](=O)[O-])C3=CC=CC=C31,3.7,,,,,240.09,0,3,2,71.7724,48.07,3.7226
CCN1C2=C3C=C(NC3=NC=C2CN(C1=O)C4=C(C(=CC(=C4F)OC)OC)F)CN5CCOCC5,3.66,0.11,,,10.61704636,487.2,1,6,6,126.2507,83.16,3.657
CCN1C2=CC(=NC=C2C=C(C1=O)C3=CC(=C(C=C3Br)F)NC(=O)NC4=CC=CC=C4)NC,5.63,0.01,,,153.5018844,509.09,3,5,5,133.4011,88.05,5.6707
CCN1C2=CC=CC=C2C3=CC=CC=C31,4.49,,,,,195.1,0,1,1,65.118,4.93,3.8144
CCN1C2=CC=CC=C2SC1=CC=CC3=[N+](C4=CC=CC=C4S3)CC.[I-],4.93,,,,,492.02,0,3,4,110.13,7.12,2.6995
CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3,1.38,,,,,262.06,1,6,2,64.7593,90.65,0.8433
CCN1C2=NC=C(C(=C2C=N1)NN=C(C)C)C(=O)OCC.Cl,3.09,,,,,325.13,1,7,5,88.8122,81.4,2.8574
CCn1cc(C(O)=Nc2cccc(-c3nncn3C(C)C)n2)c(OC)n1,2.4,16,,,,355.18,1,8,6,96.9168,103.24,2.7823
CCN1CC(C)(C)OC(=O)C1CC(O)=NCc1cccc(-c2ccccc2)c1,3.39,0.003,,,,380.21,1,4,6,111.4688,62.13,4.2261
CCn1cc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cn1,1.9,0.005,,,,296.14,1,6,3,81.5117,91.77,1.90108
CCN1CC[C@H](N=C(O)c2cc(-c3ccc(F)cc3F)on2)[C@@H](C(O)=NC2(c3ncccn3)CC2)C1,2.66,0.246,,,,496.2,2,7,7,128.0376,120.23,4.0706
CCn1cc2c(Oc3cnc(C(=O)N4CCC4)c(F)c3)cc(C(O)=Nc3cnc(C)cn3)cc2n1,3.58,0.2,,,,475.18,1,8,6,125.7913,118.62,3.96322
CCN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(O)=Nc3cccc(F)c3Cl)c2O)CC1,4.74,0.00036,,,,489.07,3,5,5,120.1951,102.23,4.7537
CCN1CCC[C@H]1CNC(=O)C2=C(C(=CC(=C2OC)Cl)Cl)O,2.76,0.06,,,,346.09,2,4,5,87.281,61.8,2.9217
CCN1CCC[C@H]1CNC(=O)C2=C(C=CC(=C2OC)Br)OC,2.1,0.16,,,4.019325658,370.09,1,4,6,89.8482,50.8,2.6804
CCN1CCC2(CC1)COC3=C2C=C4C(=C3)CCN4C(=O)C5=CC=C(C=C5)C6=C(C=C(C=C6)C7=NN=C(O7)C)C.Cl,5.39,0.015,4.65,11.830995,,570.24,0,6,4,162.2355,71.7,6.39104
CCN1CCC2=C(CC1)OC(=N2)N.Cl.Cl,0.05,,,,,253.07,1,4,1,64.9334,55.29,1.5209
CCN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)C3=CC=CC=C3.Cl,3.32,,,,,359.17,0,3,5,103.203,29.54,4.2678
CCN1CCCC1CNC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O,1.9,,,,,338.2,2,3,6,99.1615,52.57,2.523
CCN1CCCC1CNC(=O)C2=C(C=CC(=C2)S(=O)(=O)CC)OC.Cl,1.06,,,,,390.14,1,5,7,100.571,75.71,2.1247
CCN1CCCC1CNC(=O)C2=CC(=C(C=C2OC)N)S(=O)(=O)CC,1.1,0.84,,,0.428241603,369.17,2,6,7,97.7354,101.73,1.2851
CCN1CCCN(c2ncc(-c3cc4nccc(N=c5cncc[nH]5)c4cc3C)cn2)CC1,4.07,0.16,,,,440.24,1,7,4,130.2607,86.19,3.48772
CCN1CCCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1,3.76,0.2,,,,426.23,1,7,4,125.5237,86.19,3.1793
CCN1CCCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3C)cn2)CC1,4.07,0.12,,,,440.24,1,7,4,130.2607,86.19,3.48772
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@@H](C(S4)(C)C)C(=O)[O-].[Na+],0.67,,,,,539.15,2,8,6,124.7114,159.26,-4.571
CCN1CCN(C(=O)C1=O)C(=O)N[C@H](C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O,0.5,0.5,,,3.443113772,517.16,3,7,6,127.3402,156.43,-0.2403
CCN1CCN(c2ccc3cc(-c4cn5cc(C)nc(C)c5n4)c(=O)oc3c2)C[C@@H]1C,3.65,0.04,,,,417.22,0,7,3,122.861,66.88,3.64994
CCN1CCN(c2nc(C(O)=NCc3ccc(F)cc3)c(O)c3ncccc23)C(=O)C1=O,1.6,0.012,,,,437.15,2,6,5,115.0796,119.22,2.1744
CCN1CCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1,3.37,0.06,,,,412.21,1,7,4,120.9067,86.19,2.7892
CCN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4CC4)F,0.13,,,,,359.16,1,5,4,97.7233,65.78,2.3156
CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl,4.59,0.032,28.84,73.377612,138.0863728,559.19,2,8,8,153.0714,95.09,5.3544
CCN1CCN(CC1)C2=NC3=C(CCCCCC3)C(=C2)C4=CC=C(C=C4)F,4.71,0.003,,,,367.24,0,3,3,109.834,19.37,4.6886
CCN1CCN(CC1)CC2=CN=C(C=C2)NC3=NC=C(C(=N3)C4=CC5=C(C(=C4)F)N=C(N5C(C)C)C)F,4.94,0.04,,,87.61545314,506.27,1,8,7,140.7077,75,4.93692
CCN1CCN(Cc2ccc(N=C(O)CNc3ccc(-c4ccc(N=C(O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1,5.3,0.0008,,,,580.28,3,6,10,159.1693,96.58,6.603
CCN1CCN(Cc2ccc(N=C(O)N[C@H]3CCN(c4cc[nH]c(=NC)n4)C3)cc2C(F)(F)F)CC1,3.08,0.248,,,,506.27,3,6,6,132.3872,95.38,2.5105
CCN1CN(CN(C1)CC)CC,1.06,,,,,171.17,0,3,3,51.741,9.72,0.8382
CCn1nc(-c2cccc3cccnc23)cc1-c1ccc(=N)[nH]n1,3.16,0.062,,,,316.14,2,5,3,92.0744,83.24,2.98777
CCn1ncc(-c2nc3c(N[C@H]4CCN(C(=O)C5CC5)C4)ncnc3n2C)c1C,1.98,0.45,,,,394.22,1,8,5,109.2677,93.76,1.97792
CCn1ncc(-c2nc3c(N4CCC(n5c(O)nc6ncccc65)CC4)ncnc3n2C)c1C,2.43,0.21,,,,458.23,1,11,4,127.6128,115.6,2.84692
CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C,1.96,0.83,,,,439.23,0,9,5,117.092,100.19,1.96142
CCn1ncc2c(F)cc(-c3ccc(C(/C=C4\OC(=O)N=C4O)(CC)CC)c(O)n3)cc21,3.76,0.0011,,,,438.17,2,6,6,117.1486,109.83,5.0113
CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)ccc21,5.8,0.00708,,,,524.28,1,5,6,152.3113,88.32,5.7984
CCNC(=NCCCC[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN=C(NCC)NCC)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)N)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@@H](CC3=CN=CC=C3)NC(=O)[C@@H](CC4=CC=C(C=C4)Cl)NC(=O)[C@@H](CC5=CC6=CC=CC=C6C=C5)NC(=O)C)NCC,1.62,0.18,,,1.127322775,1568.84,16,16,44,428.7671,451.49,2.2727
CCNC(=O)/C=C/C1=CC(=CC=C1)Br,1.92,,,,,253.01,1,1,3,61.8597,29.1,2.5984
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CN(C=N2)CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8,-2.1,0.295,,,3.325024925,1322.67,15,16,34,352.1301,449.36,-0.9967
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CN=CN7)NC(=O)[C@@H]8CCC(=O)N8.CC(=O)O,4.28,,,,,1341.66,17,15,32,355.9676,484.63,-0.6693
CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)NC(=O)[C@@H]6CCC(=O)N6,2.33,,,,,1152.58,15,14,30,301.7341,431.54,-2.8528
CCNC(=O)C(C)OC(=O)NC1=CC=CC=C1,1.57,,,,,236.12,2,3,4,64.6914,67.43,1.7597
CCNC(=O)c1c(O)nc2cnccc2c1O,0.38,0.3,,,,233.08,3,5,2,60.8748,95.34,0.7907
CCNC(=O)C1CC(CCC1C(C)C)C,3.89,,,,,211.19,1,1,3,63.5167,29.1,2.8309
CCNC(=O)CCC/C=C\C[C@H]1[C@H](C[C@H]([C@@H]1/C=C/[C@H](CCC2=CC=CC=C2)O)O)O,3.95,0.12,,,,415.27,4,4,12,119.8121,89.79,3.1469
CCNC(=O)N(CCCN(C)C)C(=O)[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)CC=C,3.03,0.59,,,,451.29,2,4,8,132.3654,71.68,3.1939
CCNC(=O)N1CCN(CC1)CCCC(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F.Cl,4.24,,,,,437.2,1,2,7,118.2107,35.58,4.6458
CCNC(=O)NC(=O)/C(=N/OC)/C#N,0.59,0.437,32.8,83.45304,,198.08,2,5,3,47.2724,103.58,-0.64192
CCNC(=O)NCC1=CC(=CC=C1)Cl,1.08,,,,,212.07,2,1,3,57.3644,41.13,2.1591
CCNC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2,2.81,,,,,319.23,2,3,8,92.7574,53.6,2.7605
CCNC(=O)OC1CCN(CC1)C2=NN=CC3=CC(=C(C=C32)OC)OC,1.81,0.08,64.57,164.285451,,360.18,1,7,5,98.0347,85.81,2.3619
CCNC(C)CC1=CC2=C(C=C1)OCO2.Cl,1.71,,,,,243.1,1,3,4,66.6557,30.49,2.3776
CCNC1(CCCCC1=O)C2=CC=CS2.Cl,2.43,,,,,259.08,1,3,3,70.3967,29.1,3.1178
CCNC1=C(C=CC(=C1)O)C,2.94,,,,,151.1,2,2,2,47.0075,32.26,2.13242
CCNC1=CC=CC(=C1)C,2.42,0.1414,13.12,33.381216,,135.1,1,1,2,45.3427,12.03,2.42682
CCNC1=CC=CC=C1,2.16,0.214,21.8,55.46574,,121.09,1,1,2,40.6057,12.03,2.1184
CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC.[Cl-],4.08,3.14E-07,0,,,478.2,2,4,6,132.5049,65.44,1.43514
CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C,3.21,,,,,229.11,2,5,3,62.3764,62.73,2.1672
CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,2.22,0.3155,3.158,8.0348994,,240.09,2,6,4,62.3154,86.52,1.67088
CCNC1=NC(=NC(=N1)Cl)NC(C)C,2.61,0.1237,6.209,15.7975587,,215.09,2,5,4,57.7594,62.73,1.7771
CCNC1=NC(=NC(=N1)Cl)NCC,2.18,0.2845,6.326,16.0952418,,201.08,2,5,4,53.1644,62.73,1.3886
CCNC1=NC(=NC(=N1)N)Cl,1.15,0.4588,0,,,173.05,2,5,2,43.4131,76.72,0.539
CCNC1=NC(=NC(=N1)OC)NC(C)(C)C,3.1,,,,,225.16,2,6,4,63.9184,71.96,1.5224
CCNC1=NC(=NC(=N1)OC)NC(C)C,2.69,,,,,211.14,2,6,5,59.3014,71.96,1.1323
CCNC1=NC(=NC(=N1)SC)NC(C)(C)C,3.56,,,,,241.14,2,6,4,69.1474,62.73,2.2357
CCNC1=NC(=NC(=N1)SC)NC(C)C,2.98,0.003952,31.51,80.170893,,227.12,2,6,5,64.5304,62.73,1.8456
CCNC1=NC(=NC(=N1)SC)NC(C)C(C)C,3.9,,,,,255.15,2,6,6,73.6944,62.73,2.4817
CCNC1=NC(=NC(=N1)SC)NCC,2.8,,,,,213.1,2,6,5,59.9354,62.73,1.4571
CCNc1cc(C)nn1-c1nc(O)cc(-c2cccnc2)n1,1.76,0.009,,,,296.14,2,7,4,82.9505,88.75,2.17012
CCNc1nc(O)n(O)c(=O)c1C(O)=NCc1ccc(C)c(F)c1,0.58,0.011,,,,336.12,4,7,5,85.5168,119.97,1.57032
CCNc1nc(O)n(O)c(=O)c1C(O)=NCc1ccc(F)cc1,0.27,0.006,,,,322.11,4,7,5,80.7798,119.97,1.2619
CCNc1nc(O)n(O)c(=O)c1C(O)=NCc1cccc(Cl)c1F,0.93,0.016,,,,356.07,4,7,5,85.7898,119.97,1.9153
CCNc1nc(O)n(O)c(=O)c1C(O)=NCc1ccccc1,0.14,0.009,,,,304.12,4,7,5,80.8218,119.97,1.1228
CCNCC(=C)C,1.1,,,,,99.1,1,1,3,33.3577,12.03,1.172
CCNCC.CCN(CC)N(N=O)O,-0.86,,,,,206.17,2,5,6,56.5592,68.17,1.2316
CCNP(=S)(OC)O/C(=C/C(=O)OC(C)C)/C,3.82,0.009787,16.24,41.319432,,281.09,1,5,7,71.0407,56.79,2.3388
CCNS(=O)(=O)C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,6.8,5.11E-08,3.48,8.854164,,526.98,1,2,9,63.2805,46.17,4.8926
CCNS(=O)(=O)C1=CC=C(C=C1)C,1.61,,,,,199.07,1,2,3,52.0415,46.17,1.29322
CCO/C(=N/C1=C[N+](=NO1)N2CCOCC2)/[O-],-0.45,1,,,,242.1,0,7,3,54.189,87.03,-1.6854
CCO/C=C\1/C(=O)OC(=N1)C2=CC=CC=C2,1.48,,,,,217.07,0,4,3,58.78,47.89,1.8679
CCO/N=C(/C1=NSC(=N1)NP(=O)(O)O)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)SC4=NC(=CS4)C5=CC=[N+](C=C5)C)C(=O)[O-],0.17,0.8,,,,684.01,4,14,11,155.3775,223.24,-0.115
CCO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CS[C@H]12)c1nc(=NP(=O)([O-])O)s[nH]1,-0.11,0.8,,,,684.01,4,13,10,156.2046,229.96,0.8499
CCO[C@@H]1[C@@H]([C@@H]2CC[C@H]([C@H]3[C@]24[C@H](O1)OC(CC3)(OO4)C)C)C,3.89,,,,,312.19,0,5,2,78.454,46.15,3.2309
CCO[C@H](CC1=CC=C(C=C1)OCCC2=CC=C(C=C2)OS(=O)(=O)C)C(=O)O,2.46,0.0011,,,,408.12,1,6,11,104.3086,99.13,2.6787
CCO[C@H]1[C@@H]([C@H]([C@H](O1)C(COCC2=CC=CC=C2)OCC3=CC=CC=C3)OCC4=CC=CC=C4)O,3.31,,,,,478.24,1,6,13,132.4298,66.38,4.4963
CCO[C@H]1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)[C@H](c2ccc(C(=O)O)cc2)C1,4.93,0.43,,,,422.22,2,4,7,120.788,74.79,4.92532
CCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.2,0.031,,,,446.06,3,6,6,109.8208,111.04,3.77322
CCO[Si](C=C)(OCC)OCC,2.58,,,,,190.1,0,3,7,50.829,27.69,1.76
CCO[Si](C1=CC=CC=C1)(OCC)OCC,2.99,,,,,240.12,0,3,7,66.708,27.69,1.942
CCO[Si](CCC1CCC2C(C1)O2)(OCC)OCC,3.34,,,,,288.18,0,4,9,76.058,40.22,2.9924
CCO[Si](CCCN=O)(OCC)OCC,1.8,,,,,235.12,0,5,10,60.718,57.12,2.1913
CCO[Si](CCCNC(=O)N)(OCC)OCC,1.16,,,,,264.15,2,4,10,67.6421,82.81,1.0932
CCOC(/C=C(\C)/CCC=C(C)C)OCC,4.9,,,,,226.19,0,2,8,69.462,18.46,4.0782
CCOC(=N)CC(=O)OCC.Cl,0.32,,,,,195.07,1,4,4,47.8507,59.38,1.37517
CCOC(=O)/C=C(/O)\C.CCOC(=O)/C=C(/O)\C.CC(O)C.CC(O)C.[Ti],5.11,,,,,428.19,4,8,4,100.7472,133.52,2.7943
CCOC(=O)/C=C(\C)/C=C/C[C@@H](C)CCCC(C)C,6.32,,,,,266.22,0,2,9,82,26.3,4.9045
CCOC(=O)/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C(=C(C=C1C)OC)C)C,6.18,,,,,354.22,0,3,7,109.526,35.53,5.64556
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC#C)N2C=CC=C(C2=O)NC(=O)C3=NOC(=C3)C,,0.87,38.02,96.734286,,523.21,3,9,11,135.8196,161.63,1.09172
CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=C(C=C2)F)CC(=O)[C@H](C(C)C)NC(=O)C3=NOC(=C3)C,,,40.74,103.654782,,598.28,3,8,15,153.9876,156.7,2.82492
CCOC(=O)[C@@H](Cc1cn(C)c2ccccc12)N=C(O)[C@@H](N)CC(C)C.Cl,2.14,0.5,,,,395.2,2,5,8,111.7862,89.84,3.4042
CCOC(=O)[C@](C)(CC1=CC(=C(C=C1)O)O)N.Cl,0.59,,,,,275.09,3,5,4,69.949,92.78,1.3426
CCOC(=O)[C@]1([C@H](C2=CC=CC=C2O1)N)C3=CC=CC=C3,3.14,,,,,283.12,1,4,3,78.7514,61.55,2.5374
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N(CC(=O)O)C2CC3=CC=CC=C3C2.Cl,1.69,,,,,488.21,2,5,11,132.0165,95.94,3.0314
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@@H](CN(C2=O)C)C(=O)O.Cl,2.56,,,,,441.17,2,6,9,111.3255,116.25,1.298
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O,2.01,0.105,,,,416.23,2,5,9,111.7975,95.94,2.3832
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCCC[C@@H]3C[C@H]2C(=O)O,1.79,0.17,,,53.48454493,430.25,2,5,9,116.4145,95.94,2.7733
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3(C[C@H]2C(=O)O)SCCS3.Cl,2.21,,,,,502.14,2,7,9,130.4305,95.94,2.8126
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)O,0.07,0.45,,,,376.2,2,5,9,100.1525,95.94,1.6046
CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CCCN3CCC[C@H](N3C2=O)C(=O)O,1.34,,,,,417.23,2,6,8,110.4185,99.18,1.5955
CCOC(=O)[C@H](CS)N.Cl,0.5,,,,,185.03,2,4,3,45.7094,52.32,0.2284
CCOC(=O)C,0.73,,,,,88.05,0,2,1,22.307,26.3,0.5694
CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N,2.97,0.007005,161.3,410.39559,,277.11,0,3,4,81.152,50.09,3.57518
CCOC(=O)C(=C)C,1.94,,,,,114.07,0,2,2,31.447,26.3,1.1256
CCOC(=O)C(=C)C#N,0.92,,,,,125.05,0,3,2,31.386,50.09,0.62928
CCOC(=O)C(=O)C1=CSC(=N1)NC=O,-0.13,,,,,228.02,1,6,5,52.7642,85.36,0.4572
CCOC(=O)C(=O)CCC1=CC=CC=C1,1.89,,,,,206.09,0,3,5,56.403,43.37,1.7514
CCOC(=O)C(C(=O)C)Cl,1,,,,,164.02,0,3,3,36.955,43.37,0.7459
CCOC(=O)C(C)(C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(O)nc2=O)[C@@](F)(Br)[C@@H]1O)Oc1ccccc1,1.99,0.473,,,,593.06,3,11,10,127.3208,158.44,2.4029
CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl,3.46,7.42E-08,868,2208.4524,,242.07,0,3,4,62.792,35.53,3.0605
CCOC(=O)C(C)C(=O)C,0.79,,,,,144.08,0,3,3,36.478,43.37,0.7746
CCOC(=O)C(C)OC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],4.81,,1.28,3.256704,,461.05,0,7,7,101.1349,104.97,5.1677
CCOC(=O)C(C1=C(C2=CC=CC=C2OC1=O)O)C3=C(C4=CC=CC=C4OC3=O)O,1.93,,,,,408.08,2,8,4,106.7736,127.18,3.0056
CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O,4.74,,477,1213.6311,,324.03,1,3,4,82.5358,46.53,3.7924
CCOC(=O)C(C1=CC=CC=C1)Br,2.94,,,,,241.99,0,2,3,54.743,26.3,2.6857
CCOC(=O)C(C1=CC=CC=C1)O,1.53,,,,,180.08,1,3,3,48.0348,46.53,1.2831
CCOC(=O)C(C1=CC=CC=C1)SP(=S)(OC)OC,3.69,,,,,320.03,0,6,7,81.71,44.76,3.5413
CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl,3.36,,854,2172.8322,,411.04,0,6,6,88.76,66.12,3.24302
CCOC(=O)C=C,1.32,,,,,100.05,0,2,2,26.83,26.3,0.7355
CCOC(=O)C=CC1=CC=CC=C1,2.99,,,,,176.08,0,2,3,52.109,26.3,2.2629
CCOC(=O)C1(CCCN(CC1)C)C2=CC=CC=C2.Cl,2.97,,,,,297.15,0,3,3,83.349,29.54,3.025
CCOC(=O)C1(CCN(CC1)C)C2=CC=CC=C2,2.72,0.42,,,5.307225738,247.16,0,3,3,71.484,29.54,2.2131
CCOC(=O)C1(CCN(CC1)CCC(C#N)(C2=CC=CC=C2)C3=CC=CC=C3)C4=CC=CC=C4.Cl,5.23,,,,,488.22,0,4,8,141.569,53.33,5.90508
CCOC(=O)C1(CCN(CC1)CCC2=CC=C(C=C2)N)C3=CC=CC=C3,2.85,,,,,352.22,1,4,6,104.9854,55.56,3.4082
CCOC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1cccc(F)c1Cl,2.63,0.02,,,,508.1,2,9,7,123.4125,113.35,2.6293
CCOC(=O)C1=C(N(C2=C1C=C(C=C2)O)C)C,2.57,,,,,233.11,1,4,2,65.2773,51.46,2.36902
CCOC(=O)C1=C(N=C(S1)N)C(F)(F)F,1.37976,,,,,240.02,1,5,2,47.4849,65.21,1.9208
CCOC(=O)C1=C(NC(=C([C@H]1C2=CC=CC3=C2OC(=CC3=O)C)C(=O)C)C)C,,,45.71,116.299953,,381.16,1,6,4,105.8117,85.61,3.48832
CCOC(=O)C1=C(NC(=C(C1C2=C(C(=CC=C2)Cl)Cl)C(=O)OC)C)C,3.86,0.07,0,,2264.103666,383.07,1,5,4,96.3877,64.63,3.9643
CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C,2.88,0.02,12.07,30.709701,,360.13,1,7,5,93.0221,107.77,2.5657
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2/C=C/C(=O)OC(C)(C)C)C(=O)OCC)C)C,5.2,,,,,455.23,1,7,7,125.8637,90.93,4.4025
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN,3,0.005,,,734.4890511,408.15,2,7,8,105.5771,99.88,2.2663
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.C1=CC=C(C=C1)S(=O)(=O)O,2.83,,,,,566.15,3,9,9,141.8337,154.25,3.1996
CCOC(=O)C1=C(SC2=C1CCN(C2)CC3=CC=CC=C3)N,1.62,,,,,316.12,1,5,4,88.9479,55.56,3.0653
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C,1,0.58,6.231,15.8535333,42.18635363,303.1,0,5,2,75.276,64.43,1.7737
CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC=C3I)C,1.25,,,,,411.01,0,5,2,88.035,64.43,2.2392
CCOC(=O)C1=CC(=C(C=C1)O)O,0.94,,,,,182.06,2,4,2,45.7281,66.76,1.2745
CCOC(=O)C1=CC(=CC=C1)N.CS(=O)(=O)O,1.85,,,,,261.07,2,5,2,64.2835,106.69,0.9495
CCOC(=O)C1=CC(=CC=C1)O,2.46409,,,,,166.06,1,3,2,44.0633,46.53,1.5689
CCOC(=O)C1=CC(=NC2=C1C=C(C=C2)C)C3=CC=CC=C3,3.27,,,,,291.13,0,3,3,87.8725,39.19,4.38692
CCOC(=O)C1=CC(=O)C2=C(O1)C=CC=C2OCC(COC3=CC=CC4=C3C(=O)C=C(O4)C(=O)OCC)OC(=O)[C@@H](CCCCN)N,3.17,,,,,652.23,2,14,16,168.6318,209.82,3.0787
CCOC(=O)C1=CC=C(C=C1)C,2.44,,,,,164.08,0,2,2,47.1355,26.3,2.17172
CCOC(=O)C1=CC=C(C=C1)C2CCC(CC2)NC[C@@H](COC3=CC(=C(C=C3)O)NS(=O)(=O)C)O.Cl,4.29,,,,,542.19,4,8,11,140.7213,134.19,3.4179
CCOC(=O)C1=CC=C(C=C1)I,2.3,,,,,275.96,0,2,2,55.1155,26.3,2.4679
CCOC(=O)C1=CC=C(C=C1)N,1.86,0.338,132,335.8476,,165.08,1,3,2,46.8109,52.32,1.4455
CCOC(=O)C1=CC=C(C=C1)N(C)C,2.98,,,,,193.11,0,3,3,56.7255,29.54,1.9293
CCOC(=O)C1=CC=C(C=C1)NC(=O)CN2CCCCC2,2.41,,,,,290.16,1,4,5,81.3192,58.64,2.2877
CCOC(=O)C1=CC=C(C=C1)O,2.46,0.1057,57.24,145.635732,,166.06,1,3,2,44.0633,46.53,1.5689
CCOC(=O)C1=CC=C(C=C1)OC(=O)CCCCCN=C(N)N.CS(=O)(=O)O,0.76,,,,,417.16,3,7,9,104.6509,171.37,1.1065
CCOC(=O)C1=CC=C(C=C1)OCCN2C[C@@H]([C@H]([C@@H]([C@H]2CO)O)O)O,-0.11,,,,,355.16,4,8,7,88.3607,119.69,-0.9987
CCOC(=O)C1=CC=CC=C1,2.64,,,,,150.07,0,2,2,42.3985,26.3,1.8633
CCOC(=O)C1=CC=CC=C1C,2.62,,,,,164.08,0,2,2,47.1355,26.3,2.17172
CCOC(=O)C1=CC=CC=C1C(=C2C=C(C(=O)C(=C2)Br)Br)C3=CC(=C(C(=C3)Br)O)Br,5.77,0.0114,0,,,657.76,1,4,4,130.9543,63.6,7.0361
CCOC(=O)C1=CC=CC=C1C(=O)O,1.74285,,,,,194.06,1,3,3,49.3578,63.6,1.5615
CCOC(=O)C1=CC=CC=C1C(=O)OCC,2.44,0.19,42.5,108.13275,,222.09,0,4,4,58.355,52.6,2.04
CCOC(=O)C1=CC=CC=C1N,2.57,,,,,165.08,1,3,2,46.8109,52.32,1.4455
CCOC(=O)C1=CC=CC=C1O,2.94,,,,,166.06,1,3,2,44.0633,46.53,1.5689
CCOC(=O)C1=CC=CC=C1OC,2.33,,,,,180.08,0,3,3,48.9505,35.53,1.8719
CCOC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)Cl)OC,2.5,,,,,414.04,2,8,6,95.3327,136.58,1.8257
CCOC(=O)C1=CN=C(C=C1)C#CC2=CC3=C(C=C2)SCCC3(C)C,4.25,,,,,351.13,0,4,2,100.9825,39.19,4.4315
CCOC(=O)C1=CN=CC=C1,1.32,,,,,151.06,0,3,2,40.1935,39.19,1.2583
CCOC(=O)C1=CN=CN1C(C)C2=CC=CC=C2,2.56,0.23,,,52.75974026,244.12,0,4,4,68.4385,44.12,2.6691
CCOC(=O)C1=CN2C(=CC(=N2)OP(=S)(OCC)OCC)N=C1C,3.8,,,,,373.09,0,9,8,91.8455,84.18,2.89072
CCOC(=O)C1=CNC2=CC(=C(C=C2C1=O)OCC(C)C)OCC(C)C,3.73,,,,,361.19,1,5,8,101.1912,77.62,3.7744
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CCOC1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)OCC,3.7,,,,,316.12,2,3,6,95.0654,42.52,4.2929
CCOC1=CC=C(C=C1)O,1.81,,,,,138.07,1,2,2,39.2758,29.46,1.7909
CCOC1=CC=CC(=C1)C2(CCC(CC2)C)N3CCN(CC3)C4=CC=CC=C4.CS(=O)(=O)O,5.1,,,,,474.26,1,5,5,134.6216,70.08,4.8169
CCOC1=CC=CC(=C1)N,1.04,,,,,137.08,1,2,2,42.0234,35.25,1.6675
CCOC1=CC=CC(=C1)N2C=C(N=C2C3=CC=C(C=C3)C)C(=O)N4CCN(CC4)C5=CC6=CC=CC=C6C(=C5)C(=O)[O-].[Na+],4.69,,,,,582.22,0,7,7,161.301,90.73,1.72952
CCOC1=CC=CC=C1C(=O)N,1.14,0.5,1.3,3.30759,,165.08,1,2,3,46.1289,52.32,1.1842
CCOC1=CC=CC=C1N,1.21,,,,,137.08,1,2,2,42.0234,35.25,1.6675
CCOC1=CC=CC=C1O,1.68,,,,,138.07,1,2,2,39.2758,29.46,1.7909
CCOC1=CC=CC=C1OCC,2.42,,,,,166.1,0,2,4,48.78,18.46,2.484
CCOC1=CC2=C(C=C1)[N+](=C(C=C2)C=CC3=CC(=CC=C3)[N+](=O)[O-])C.COS(=O)(=O)[O-],0.544869,,,,,446.11,0,7,6,115.0236,122.68,3.2346
CCOC1=CC2=C(C=C1)C=CC(=O)O2,2.19,,35.48,90.271764,,190.06,0,3,2,53.653,39.44,2.1917
CCOC1=CC2=C(C=C1)N=C(S2)N,1.52,,12.02,30.582486,,194.05,1,4,2,55.2014,48.14,2.2772
CCOC1=CC2=C(C=C1)N=C(S2)S(=O)(=O)N,2.01,,,,,258.01,1,5,3,62.1622,82.28,1.3424
CCOC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2,2.14,,150,381.645,,241.07,0,4,2,68.07,52.33,2.6915
CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,3.11,0.01069,15.16,38.571588,,217.15,1,2,2,68.9637,21.26,3.6927
CCOC1=CC2=C(C=C1)NC(CC2C)(C)C,3.95,,,,,219.16,1,2,2,68.3447,21.26,3.783
CCOC1=CC2=C(C3=C(C=C(C=C3)N)N=C2C=C1)N.CC(C(=O)O)O.O,2.09,,,,,361.16,4,6,3,102.1732,163.19,1.5782
CCOC1=CC2=CC=CC=C2C=C1,3.83046,,,,,172.09,0,1,2,55.117,9.23,3.2385
CCOC1=CC2=CC=CC=C2OC1=O,1.82,0.22,26,66.1518,,190.06,0,3,2,53.653,39.44,2.1917
CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)C(=O)OC)F,1.64,,,,,429.03,1,9,6,95.509,124.78,1.9029
CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)Cl)F,2.52,0.00648,3.442,8.7574806,,404.99,1,7,5,89.1795,98.48,2.7697
CCOC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)NC,1.59,0.01566,1.079,2.7452997,,410.1,3,10,7,97.6644,161.5,0.609
CCOC1=NC(=NS1)C(Cl)(Cl)Cl,3.37,,127,323.1261,,245.92,0,4,2,50.315,35.01,2.7635
CCOC1=NC=C(C(=O)N1)F,-0.17,,,,,158.05,1,3,2,35.9847,54.98,0.3077
CCOC1=NC=C(C2=C1[C@@H](C(=C(N2)C)C(=O)N)C3=C(C=C(C=C3)C#N)OC)C,3.65,0.029,4.68,11.907324,28.9746651,378.17,2,6,5,105.2121,110.26,2.9857
CCOC1=NC2=C(C=C1)NC=C(C2=O)C(=O)NCC3=CC=CC=C3,1.23,,,,,323.13,2,4,5,91.1449,84.08,2.2518
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)O,4.14,0.002,,,,440.16,2,7,7,122.013,118.81,4.0286
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(=O)OC(C)OC(=O)OC6CCCCC6,4.36,0.01,,,13.08103788,610.25,1,11,10,164.3702,143.34,6.3191
CCOC1=NC2=CC=CC(=C2N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NOC(=O)N5)C(=O)OCC6=C(OC(=O)O6)C,6.03,0.01,,,,568.16,1,11,9,149.1002,155.59,4.70522
CCOC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N,0.75,,,,,294.08,2,6,5,74.8639,107.2,1.2583
CCOC1=NOC2=C1C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C,4.1,,29.51,75.082293,,382.2,0,7,7,106.996,73.51,4.01042
CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN=C(O)C1,2.85,0.23,,,,439.15,2,8,5,117.9102,135.23,3.6938
CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN=C(O)C1,3.29,0.065,,,,428.17,2,7,5,117.9322,111.44,4.13054
CCOc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CN=C(O)C1,3.12,0.058,,,,432.15,2,7,5,113.1532,111.44,3.96122
CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C,2.7,0.1313,17.64,44.881452,,286.09,0,5,4,70.9818,61.83,2.0576
CCOc1cc([C@H](c2cc3cc(Br)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OC)n1,7.13,,,,,618.17,1,7,11,165.2828,77.19,7.1308
CCOc1cc([C@H](c2cc3cc(Br)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OCC)n1,7.52,0.0001,,,,632.19,1,7,12,169.8998,77.19,7.5209
CCOc1cc([C@H](c2cc3cc(C#N)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OCC)n1,6.63,,,,,579.27,1,8,12,166.9148,100.98,6.63008
CCOc1cc(-c2cc[nH]c(=N)n2)cc2[nH][nH]c(=N)c12,1.58,0.11,,,,270.12,5,4,3,73.1095,117.19,1.24374
CCOc1cc(CC(O)=N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,,0.02,,,,452.27,2,4,10,133.0401,82.36,6.0602
CCOc1cc(N=C(O)C2(N=C(O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1/C=C/C(=O)O,6.73,0.004,,,,641.24,3,7,10,179.9164,142.42,7.9583
CCOc1cc(N=c2[nH]c3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)[nH]n1,2.55,0.11,,,,401.14,3,7,6,98.4412,117,1.9735
CCOc1cc2nccc(Oc3cnc(CC(O)=Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC,4.61,0.03,,,,491.22,2,8,10,136.4575,123.97,5.26262
CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2C)cc1,1.01,,2,5.0886,,416.18,4,7,6,108.1482,108.61,1.01152
CCOc1ccc(F)c([C@@H](Nc2ccc3c(N)nccc3c2)C(=O)N2CCC[C@@H]2c2cc(N=C(O)OC)ccc2S(=O)(=O)C(C)C)c1,6.23,0.032,,,,663.25,3,9,10,179.2727,156.44,6.2457
CCOc1ccc(N2CCN(c3noc(C4(N=C(C)O)CCC4)n3)[C@@H](C)C2)c(C)c1,3.01,0.014,,,,413.24,1,7,6,116.9338,87.22,3.84742
CCOc1ccc(-n2ncc(-c3ccc4cc(CCN5CCC[C@H]5C)ccc4n3)c2C)nn1,4.61,0.17,,,,442.25,0,7,7,129.77,68.96,4.61142
CCOc1ccc2c(Oc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3C)c(=O)oc2c1,6.96,,20,50.886,,526.12,1,6,8,133.6948,95.2,6.95582
CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(=N)O)cnc2c1,2.93,0.57,,,,353.19,3,6,4,102.9989,110.04,3.71757
CCOc1ccc2cc(-c3nn(C(C)(C)CCO)c(N)c3C(=N)O)ccc2c1,2.9,0.01,,,,382.2,4,6,7,111.2327,117.38,3.68507
CCOc1ccc2cc(-c3nn(C(C)(C)CO)c(N)c3C(=N)O)ccc2c1,2.51,0.03,,,,368.18,4,6,6,106.6157,117.38,3.29497
CCOc1ccc2cc(-c3nn(C(C)(C)CO)c(N)c3C(=N)O)ccc2n1,1.91,0.16,,,,369.18,4,7,6,104.4107,130.27,2.68997
CCOc1ccc2cc(-c3nn(C(C)CCO)c(N)c3C(=N)O)ccc2c1,2.73,0.12,,,,368.18,4,6,7,106.6217,117.38,3.51097
CCOc1ccc2cc(-c3nn(C(C)CCO)c(N)c3C(=N)O)cnc2c1,2.12,0.16,,,,369.18,4,7,7,104.4167,130.27,2.90597
CCOc1ccc2cc(-c3nn(CC(C)(C)CO)c(N)c3C(=N)O)ccc2c1,2.8,0.06,,,,382.2,4,6,7,111.0747,117.38,3.58607
CCOc1ccc2cc(-c3nn(CC4CC4)c(N)c3C(=N)O)ccc2c1,3.19,0.05,,,,350.17,3,5,6,102.9319,97.15,3.97757
CCOCC(COC1=CC=C(C=C1)NC(=O)CC[S+](C)C)O.CC1=CC=C(C=C1)S(=O)(=O)[O-],1.88,,,,,499.17,2,7,11,130.9057,124.99,2.56842
CCOCCN1C(=NC2=CC=CC=C12)N3CCN(CCC3)C.C(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O,2,,,,,534.23,4,9,9,139.3762,182.73,1.6383
CCOCCN1C2=CC=CC=C2N=C1C3CCN(CC3)CCC4=CC=C(C=C4)C(C)(C)C(=O)O,5.85,0.13,,,0.319808315,463.28,1,5,10,135.4488,67.59,4.8571
CCOCCOC(=O)C,0.59,,,,,132.08,0,3,4,33.126,35.53,0.586
CCOCCOC(=O)C(=C)C,0.61,,,,,158.09,0,3,5,42.266,35.53,1.1422
CCOCCOC(=O)C=CC1=CC=C(C=C1)OC,2.27,,,,,250.12,0,4,7,69.48,44.76,2.2881
CCOCCOCCOC(=O)C,0.45,,,,,176.1,0,4,7,43.945,44.76,0.6026
CCOCCOCCOC(=O)C=C,0.85,,,,,188.1,0,4,8,48.468,44.76,0.7687
CCOCN1C(=C(C(=C1C(F)(F)F)Br)C#N)C2=CC=C(C=C2)Cl,4.83,,,,,405.97,0,3,4,83.921,37.95,5.45548
CCOP(=O)(C(=O)N)[O-].[NH4+],-1.44,,,,,170.05,2,4,3,34.8007,128.95,0.0312
CCOP(=O)(CC)OC1=CC=C(C=C1)[N+](=O)[O-],2.15,,,,,259.06,0,5,6,63.4979,78.67,3.2231
CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)S(=O)(=O)C)C,3.07043,,,,,335.1,1,5,7,82.421,81.7,2.91992
CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C,3.23,0.04138,62.11,158.026473,,303.11,1,4,7,81.0922,47.56,4.23832
CCOP(=O)(O)C1=C[C@@H](OC(CC)CC)[C@H](N=C(C)O)[C@@H](NC(=N)N)C1,1.43,0.86,,,,390.2,5,5,9,101.7579,150.25,2.26637
CCOP(=O)(OCC)OC(=CCl)C1=C(C=C(C=C1)Cl)Cl,3.81,,,,,357.97,0,4,7,82.2355,44.76,5.7283
CCOP(=O)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],1.98,0.46,0,,,275.06,0,6,7,64.5829,87.9,3.1547
CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,3.2,,43.3,110.16819,,332.95,0,5,6,70.7535,57.65,4.6017
CCOP(=O)(OCC)OC1=NC(=NC(=C1)C)C(C)C,2.07,0.3269,34.62,88.083666,,288.12,0,6,7,72.3445,70.54,3.46832
CCOP(=O)(SC1=CC=CC=C1)SC2=CC=CC=C2,3.48,,,,,310.03,0,4,6,83.8305,26.3,5.7156
CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-],4.78,0.01016,8.16,20.761488,,323.04,0,5,6,85.7114,61.6,3.6451
CCOP(=S)(CC)SC1=CC=CC=C1,3.94,,,,,246.03,0,3,5,68.751,9.23,4.1446
CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,4.12,0.0105,158,401.9994,,345.12,1,5,8,91.8042,56.79,3.8896
CCOP(=S)(OC1=CN=C(N=C1)C(C)(C)C)OC(C)C,3.54,,22.64,57.602952,,318.12,0,6,6,83.492,53.47,3.8389
CCOP(=S)(OCC)[S-].[NH4+],1.24178,,,,,203.02,1,4,4,50.8868,54.96,2.207
CCOP(=S)(OCC)Cl,1.57,,,,,187.98,0,3,4,43.39,18.46,2.5227
CCOP(=S)(OCC)O/N=C(\C#N)/C1=CC=CC=C1,2.96,,,,,298.05,0,6,7,77.214,63.84,3.22838
CCOP(=S)(OCC)OC(C(Cl)(Cl)Cl)Cl,4.59,0.00394,617,1569.8331,,333.89,0,4,6,68.553,27.69,4.2356
CCOP(=S)(OCC)OC1=C(C=C(C=C1)Cl)Cl,5.14,,,,,313.97,0,4,6,74.627,27.69,4.6697
CCOP(=S)(OCC)OC1=CC(=C(C=C1Cl)Br)Cl,6.15,,,,,391.88,0,4,6,82.327,27.69,5.4322
CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],3.83,0.04,6.65,16.919595,,291.03,0,6,7,71.2614,70.83,3.2711
CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C,2.23,,,,,308.03,0,5,7,76.9394,44.76,3.1003
CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C,4.13,2.90E-07,31.7,80.65431,,362.01,0,6,6,90.396,57.9,4.43112
CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,4.96,0.007932,2.6,6.61518,,348.93,0,5,6,77.432,40.58,4.7181
CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,3.81,0.0388,30.5,77.60115,,304.1,0,6,7,79.023,53.47,3.58472
CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1,4.44,,,,,298.05,0,6,6,77.703,53.47,3.3061
CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C,3.82,0.06539,19.53,49.690179,,313.04,0,7,7,73.582,58.4,3.1887
CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,3.34,0.049,30.2,76.83786,,313.06,0,7,7,79.524,58.4,2.9436
CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2,3.73,,,,,313.05,0,6,7,80.104,53.72,4.0179
CCOP(=S)(OCC)S,1.24,,,,,185.99,1,3,4,46.523,18.46,2.2137
CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=CC=CC=C2C1=O,4.69,,,,,393,0,6,8,96.578,55.84,3.8782
CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1,3.4,,,,,345.04,0,8,7,88.926,66.24,2.7797
CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,4.38,0.00608,25.1,63.86193,,366.99,0,7,7,90.612,53.6,4.2361
CCOP(=S)(OCC)SCSC1=C(C=CC(=C1)Cl)Cl,5.44,,,,,375.93,0,5,8,92.314,18.46,6.0737
CCOP(=S)(OCC)SCSC1=CC=C(C=C1)Cl,5.33,,,,,341.97,0,5,8,87.304,18.46,5.4203
CCOS(=O)(=O)C,0.67,,,,,124.02,0,3,2,26.4698,43.37,-0.0175
CCP(=O)(OC)c1ccc2nc(/C=C/c3ccccc3)oc2c1,4.57,0.07,,,,327.1,0,4,5,94.1695,52.33,4.5679
CCS(=O)(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,0.29,0.6278,0,,,431.06,2,10,7,96.44,166.54,0.1928
CCS(=O)(=O)C1=CC(=C(C=C1)OC)C(=O)OC,1.89,,,,,258.06,0,5,4,62.0603,69.67,1.2754
CCS(=O)(=O)C1=CC2=C(C=C1)OC(=N2)C3=CC4=CC=CC=C4C=C3,3.6,0.01,2.7,6.86961,,337.08,0,4,3,94.6778,60.17,4.4416
CCS(=O)(=O)c1ccc([C@@H](N=C(C)O)C(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1,5.9,0.001,8.5,21.62655,,633.12,2,8,11,156.2843,127.18,6.7375
CCS(=O)(=O)c1ccc(C(N=C(C)O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1,4.04,0.013,5.3,13.48479,,515.1,2,7,8,132.2573,128.85,4.88428
CCS(=O)(=O)c1ccc(C(N=C(C)O)C(=O)Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1,4.23,0.002,,,,566.09,2,8,9,135.0923,141.74,5.07268
CCS(=O)(=O)c1ccc(C(N=C(O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1,4.83,0.0072,,,,602.13,3,5,9,138.1981,116.06,5.6714
CCS(=O)(=O)c1ccc(CC(O)=Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1,4.41,0.0017,5.6,14.24808,,458.08,1,6,7,118.5766,99.75,5.05878
CCS(=O)(=O)c1ccc(CC(O)=Nc2cc(-c3cc(C#N)ccc3OC)cs2)cc1,4.27,0.001,,,,440.09,1,6,7,118.6186,99.75,4.91968
CCS(=O)(=O)c1ccc(CC(O)=Nc2cc(-c3cc(C#N)cnc3OC)cs2)cc1,3.67,0.0009,,,,441.08,1,7,7,116.4136,112.64,4.31468
CCS(=O)(=O)c1ccc(CC(O)=Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1,4.6,0.0006,5.9,15.01137,,509.07,1,7,8,121.4116,112.64,5.24718
CCS(=O)(=O)c1ccc(CC(O)=Nc2cc(-c3cccnc3Oc3ccc(OC(F)(F)F)cc3)cs2)cc1,6.48,,11.9,30.27717,,562.08,1,7,9,138.3456,98.08,7.1253
CCS(=O)(=O)c1ccc(CC(O)=Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1,6.26,,8.6,21.88098,,576.1,1,7,10,142.6036,98.08,6.912
CCS(=O)(=O)c1ccc(CC(O)=Nc2cc(-c3cccnc3OCc3ccccc3)cs2)cc1,5.36,0.0003,,,,492.12,1,6,9,135.9206,88.85,6.0134
CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)cn1,3.6,0.04,,,,546.22,1,11,9,146.0565,145.51,3.60102
CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1,3.6,0.03,,,,546.22,1,11,9,146.0565,145.51,3.60102
CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n([C@@H](C)C(F)(F)F)c2=O)nc1,3.45,0.03,,,,590.17,1,12,9,141.2025,154.74,3.4535
CCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)[C@@H](O)[C@H](O)C=C4)nc2c1,2.71,0.128,,,,371.08,2,6,3,97.1724,100.63,2.7095
CCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)C=C[C@H](O)[C@H]4O)nc2c1,2.71,0.363,,,,371.08,2,6,3,97.1724,100.63,2.7095
CCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1,3,0.07,,,,547.21,1,12,9,143.8515,158.4,2.99602
CCS(=O)(=O)CCN1C(=NC=C1[N+](=O)[O-])C,-0.35,0.8,,,,247.06,0,6,5,57.9462,95.1,0.53442
CCS(=O)(=O)N=C(O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N(C)C)c2c1,4.12,0.992,,,,485.2,1,5,7,132.7866,105.11,4.6915
CCS(=O)(=O)N1C[C@H](C(O)=Nc2ccc(Cl)cn2)[C@@H](C(O)=Nc2ccc(-n3ccccc3=O)cc2F)C1,2.5,0.14,,,,547.11,2,7,7,138.7054,137.45,3.7989
CCS(=O)(=O)N1C[C@H](N(C)c2ncnc3[nH]ccc23)C2(CC2)C1,1.21,0.556,,,,335.14,1,5,4,88.7805,82.19,1.2082
CCS(=O)(=O)N1CC(C1)(CC#N)N2C=C(C=N2)C3=C4C=CNC4=NC=N3,-0.19,0.5,,,1.639383649,371.12,1,7,5,94.3475,120.56,1.09568
CCS(=O)(=O)N1CCC([C@@H](C)n2c(C)c(C(O)=NCc3c(C)cc(C)nc3O)c3ccccc32)CC1,3.81,0.05,,,,512.25,2,6,7,143.3894,108.02,4.79466
CCS(=O)(=O)N1CCC([C@@H](C)n2c(C)c(C(O)=NCc3c(OC)cc(C)nc3O)c3ccccc32)CC1,3.51,0.08,,,,528.24,2,7,8,145.2044,117.25,4.49484
CCS(=O)(=O)N1CCCc2ccc(N=C(O)c3ccccc3Br)cc21,3.8,0.02,,,,422.03,1,3,4,104.5376,69.97,4.1877
CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(O)nccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1.Cl,4.85,0.0202,,,,588.17,2,8,7,163.9683,114.93,5.6858
CCS(=O)(=O)Nc1cccc(N=C(O)c2ccccc2Br)c1,3.46,0.07,,,,382,2,3,5,92.4933,78.76,3.847
CCSC1=CC2=C(C=C1)SC3=CC=CC=C3N2CCCN4CCN(CC4)C.C(C(C(=O)O)O)C(=O)O.C(C(C(=O)O)O)C(=O)O,5.41,,,,,667.22,6,11,12,170.7558,199.38,2.852
CCSc1ccc(C2C(C(=N)O)=C(C)N=C3N=C(SCc4ccccc4)NN32)cc1,4.46,0.001,,,,437.13,3,7,6,126.2182,84.07,5.12817
CCSCC1=CC=CC=C1OC(=O)NC,2.04,,,,,225.08,1,3,4,63.3617,38.33,2.6579
Cl.c1coc(CN=c2[nH]cnc3ccccc23)c1,2.83,0.871,,,,261.07,1,3,2,71.3167,54.18,2.6786
Cl.Clc1ccc(OC[C@@H]2C[C@H]3C[C@H]3N2)cn1,1.86,0.21,,,,260.05,1,3,3,65.4257,34.15,2.286
Cl.N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,5.11,0.004,,,,546.05,3,6,7,135.1466,97.11,5.5301
Cl.N[C@H]1Cn2c(nc3cnccc32)C[C@@H]1c1cc(F)c(F)cc1F,2.52,0.41,,,,354.09,1,4,1,85.5124,56.73,2.9376
Cl.N=C(O)Nc1cc(-c2ccccc2)sc1C(=O)N[C@H]1CCCNC1,2.39,0.32,,,,380.11,5,4,4,104.3391,97.24,3.22337
Cl.NC[C@H]1C[C@@H]1c1cc(Cl)ccc1OCCF,2.75,0.43,,,,279.06,1,2,5,70.0724,35.25,3.1723
Cl.NCc1cc(Oc2cccc(C(=O)N3C[C@@H](O)[C@H](F)C3)c2)nc(C(F)(F)F)c1,2.51,0.32,,,,435.1,2,5,4,97.7007,88.68,2.928
Cl.NCc1cc(Oc2cccc(C(O)=Nc3ccccc3)c2)nc(C(F)(F)F)c1,4.6,0.04,,,,423.1,2,4,5,106.1622,80.73,5.4095
Cl.O=C(O)[C@@H]1C[C@H](Cc2cccc(F)c2)CN1,1.43,0.73,,,,259.08,2,2,3,64.8855,49.33,1.8527
Cl.O=C(O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1,1.53,0.07,,,,277.03,2,3,3,67.1595,58.56,1.9557
Cl.OCCCc1cc(-c2cncc(OC[C@@H]3CCN3)c2)on1,1.4,0.996,,,,325.12,2,6,7,84.2915,80.41,1.824
Clc1cc2nc[nH]c2c(NCc2ccco2)n1,2.82,0.871,,,,248.05,2,4,3,64.9334,66.74,2.8164
Clc1ccc(-c2cc(C3(c4ccccc4)CCN(CCc4ccccc4)CC3)n[nH]2)cc1.O=C(O)C(F)(F)F,6.35,0.03,,,,555.19,2,3,6,145.7665,69.22,6.988
Clc1ccc(CN=c2ccnc(N3CCC4(CCN(CC5CCCN5)C4)CC3)[nH]2)c(Cl)c1,4.44,0.068,,,,474.21,2,5,5,130.2784,59.55,3.8617
Clc1ccc(CN2CCO[C@H](COc3cccc(Cl)n3)C2)cc1,3.67,0.004,,,,352.07,0,4,5,91.211,34.59,3.6682
Clc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1,3.62,0.007,,,,317.12,0,3,5,88.406,21.7,3.6198
Clc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1Cl,4.27,0.002,,,,351.08,0,3,5,93.416,21.7,4.2732
Clc1ccc(CN2CCO[C@H](CSc3ccccc3)C2)cc1,4.33,0.008,,,,333.1,0,3,5,93.635,12.47,4.3331
Clc1ccc2c(CN3CCO[C@H](COc4ccccc4)C3)c[nH]c2c1,4.1,0.006,,,,356.13,1,3,5,100.2627,37.49,4.1011
Clc1nc(NCc2ccco2)c2ncnc-2[nH]1,2.21,0.871,,,,249.04,2,5,3,61.8444,79.63,2.163
Clc1nc2[nH]ccc2c(=NCc2ccco2)[nH]1,2.82,0.871,,,,248.05,2,3,2,63.4294,69.97,2.2383
Clc1nc2cc[nH]c2c(=NCc2ccco2)[nH]1,2.82,0.871,,,,248.05,2,3,2,63.4294,69.97,2.2383
CN(/C(=N/[N+](=O)[O-])/N)N=O,-0.97,,,,,147.04,1,4,2,32.1748,114.19,-0.894
CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=C5C=COC5=CC=C4,3.27,0.263,3.36,8.548848,,396.24,0,4,4,112.839,45.92,3.9998
CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC(=C(C=C4)Cl)Cl,4.69,,,,,424.17,0,3,4,113.087,32.78,4.5604
CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=CC=CC=C4,3.75,,,,,356.25,0,3,4,103.067,32.78,3.2536
CN(C(=O)C(=O)N1CCCC1)c1nc(C(O)=NCc2ccc(F)cc2)c(O)c2ncccc12,1.99,0.033,,,,451.17,2,6,4,119.6966,119.22,2.5645
CN(C(=O)C(=O)N1CCCCC1)c1nc(C(O)=NCc2ccc(F)cc2)c(O)c2ncccc12,2.38,0.022,,,,465.18,2,6,4,124.3136,119.22,2.9546
CN(C(=O)C(N)=O)c1nc(C(O)=NCc2ccc(F)cc2)c(O)c2ncccc12,0.85,0.018,,,,397.12,3,6,4,103.077,142,1.4274
CN(C(=O)c1ccccc1Br)c1cccc(N=C(O)C2CCCC2)c1,4.85,0.05,,,,400.08,1,2,4,104.9993,52.9,5.5039
CN(C(=O)c1nsc2cc(N=c3[nH][nH]c4cccnc34)ccc12)C1CC(F)(F)C1,4.18,0.006,,,,414.11,2,5,3,105.3499,90.03,3.6028
CN(C(=O)CCC1=NN(C(=C1)C2=CC=C(C=C2)Cl)C3=CC=C(C=C3)OC)O,3.82,,,,,385.12,1,5,6,103.4395,67.59,3.9815
CN(C(=O)CS(C)(=O)=O)C1CCCn2c1nc(C(O)=NCc1ccc(F)cc1)c(O)c2=O,0.36,0.3,,,,466.13,2,8,6,113.8874,142.16,0.9307
CN(C(=O)N)N=O,-0.03,,,,,103.04,1,3,1,23.1414,75.76,-0.3217
CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O)N=O,-1.45,,,,,265.09,5,8,3,55.8569,151.92,-2.8909
CN(C(=O)NC1=CC(=C(C=C1)Br)Cl)OC,3.09,,,,,291.96,1,2,2,62.9427,41.57,3.1276
CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC,3.2,0.1051,33.05,84.089115,,248.01,1,2,2,60.2527,41.57,3.0185
CN(C(=O)NC1=CC=C(C=C1)Br)OC,2.38,,,,,258,1,2,2,57.9327,41.57,2.4742
CN(C(=O)NC1=CC=C(C=C1)Cl)OC,2.3,0.205,0,,,214.05,1,2,2,55.2427,41.57,2.3651
CN(C)[C@@H](CCOC1=CC=CC2=CC=CC=C21)C3=CC=CC=C3,3.84,,,,,305.18,0,2,6,96.93,12.47,4.9116
CN(C)[C@@H]1C(O)=C(C(=N)O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12,4.07,0.002,,,0.719901843,444.15,7,9,2,110.702,182.61,0.83557
CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O.Cl,-0.51,,,,,478.11,6,9,2,118.2124,181.62,-0.1727
CN(C)[C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)Cl)O.C1=CC(=C(C=C1S(=O)(=O)O)C(=O)O)O,-0.15,,,,,694.09,9,13,4,160.8551,293.52,0.396
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O,-0.32,,,,,414.14,5,8,2,104.2446,161.39,-0.036
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=C(C(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)NC(=O)CN5CCCC5)F,0.29,0.18,,,,558.21,6,10,5,138.5063,193.73,0.1374
CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)CN(C)OC,-3.1,0.3155,,,0.814199411,487.2,5,10,5,122.7206,173.86,-0.0428
CN(C)C(=N)C1=CC=C(C=C1)C(=O)NC2=C(C=C(C=C2)OC)C(=O)NC3=NC=C(C=C3)Cl,3.03,0.634,,,,451.14,3,5,6,125.1051,107.41,4.13517
CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(O)=Nc2ccc(Cl)cn2)cc1,4.78,0.881,,,,455.09,3,4,5,124.4357,101.67,5.16397
CN(C)C(=N)c1ccc(C(=O)Nc2ccccc2C(O)=Nc2ccc(Cl)cn2)cc1,4.13,0.27,,,,421.13,3,4,5,119.4257,101.67,4.51057
CN(C)C(=N)c1ccc(C(O)=Nc2ccc(Cl)cc2C(O)=Nc2ccc(Cl)cn2)c(F)c1,4.92,0.876,,,,473.08,3,4,5,125.2663,105.16,5.68707
CN(C)C(=O)[C@@H](c1ccc(-c2ccc3ncnn3c2)cc1)[C@H](N)C(=O)N1CCC(F)(F)C1,1.76,0.18,,,,442.19,1,6,5,113.9774,96.83,1.763
CN(C)C(=O)[C@@H]1C[C@H](CN1[C@]2(C3=C(C=CC(=C3)Cl)N(C2=O)S(=O)(=O)C4=C(C=C(C=C4)OC)OC)C5=CC=CC=C5OC)O,2.79,0.0608,35.3,89.81379,,629.16,1,9,8,159.2556,125.92,2.8683
CN(C)C(=O)C(=O)N(C)[C@H]1CCCCn2c1nc(C(O)=NCc1ccc(F)cc1)c(O)c2=O,0.79,0.19,,,,459.19,2,7,4,117.4876,128.33,1.3644
CN(C)C(=O)C(=O)N(C)[C@H]1CCCn2c1nc(C(O)=NCc1ccc(F)cc1)c(O)c2=O,0.4,0.37,,,,445.18,2,7,4,112.8706,128.33,0.9743
CN(C)C(=O)C(=O)N(C)c1nc(C(O)=NCc2ccc(F)cc2)c(O)c2ncccc12,1.46,0.068,,,,425.15,2,6,4,112.5766,119.22,2.0303
CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(O)=NCc2ccc(F)cc2)c([O-])c(=O)n1C.[Na+],-0.01,0.72,,,,455.16,2,7,5,108.0565,139.95,-3.0587
CN(C)C(=O)C(C1=CC=CC=C1)C2=CC=CC=C2,2.81,0.301,0,,,239.13,0,1,3,73.421,20.31,2.9067
CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4,5.09,0.05,13.8,35.11134,,476.22,1,3,7,137.9978,43.78,5.088
CN(C)C(=O)C=C,-0.26,,,,,99.07,0,1,1,28.891,20.31,0.2606
CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5,4.09,0.0127,13.6,34.60248,,600.26,0,5,7,163.5775,56.33,5.1601
CN(C)C(=O)C1=C(C=C(C=C1)NC=O)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,0.75,0.0649,0,,,452.11,3,9,8,108.6224,168.92,0.2743
CN(C)C(=O)C1=C(N=CC=C1)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,0.01,,,,,410.1,2,9,6,96.7307,152.71,0.101
CN(C)C(=O)C1=CC=CC=C1NS(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,1.5,,,,,424.12,3,8,7,104.2924,151.85,0.674
CN(C)C(=O)c1cc(F)ccc1CN=C(O)c1nc(C(C)(C)C)n(C)c(=O)c1O,1.55,0.18,,,,404.19,2,6,4,107.1301,108.02,2.1291
CN(C)C(=O)c1cc(F)ccc1CN=C(O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,2.04,0.1,,,,501.15,2,7,5,128.8569,136.29,2.6111
CN(C)C(=O)c1cc2c[nH]c(=Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,2.8,0.3,,,,434.25,2,7,4,124.1489,94.44,2.2183
CN(C)C(=O)Cc1ccccc1CN=C(O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,1.83,0.06,,,,497.17,2,7,6,133.2794,136.29,2.4009
CN(C)C(=O)CN(C)c1nc(C(O)=NCc2ccc(F)cc2)c(O)c2ncccc12,1.93,0.167,,,,411.17,2,6,6,112.4366,102.15,2.5037
CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(O)=NS(=O)(=O)c3ccccc3)cc21,5.56,0.997,,,,543.22,1,4,7,154.6876,91.97,6.1377
CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(O)=NS(=O)(=O)N(C)C)cc21,3.98,0.992,,,,510.23,1,4,7,143.6666,95.21,4.5552
CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(-c3nc(=O)o[nH]3)cc21,4.79,0.999,,,,444.22,1,5,5,128.0117,84.13,4.7875
CN(C)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(O)=NS(=O)(=O)CC(=O)O)cc21,3.18,0.99,,,,515.17,2,6,8,134.7484,142.41,3.7562
CN(C)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(O)=NS(=O)(=O)N(C)C)cc21,3.57,0.989,,,,500.21,1,5,7,135.9326,108.35,4.1482
CN(C)C(=O)CNC(=O)CC1=CC=CC=C1,1.08,,,,,220.12,1,2,4,61.8497,49.41,0.4335
CN(C)C(=O)COC(=O)CC1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)N=C(N)N.CS(=O)(=O)O,1.85,,,,,494.15,3,8,7,124.1419,191.68,0.4886
CN(C)C(=O)N1CCN(Cc2ccnc(N=c3[nH]cc(C#N)s3)c2)CC1,1.95,0.041,,,,371.15,1,6,3,98.7777,91.62,1.37448
CN(C)C(=O)NC1(CCN(CC1)CC[C@]2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)F)F)C5=CC=CC=C5.Cl,4.26,,,,,612.27,1,4,7,164.2112,65.12,5.4071
CN(C)C(=O)NC1(CCN(CC1)CCC[C@]2(CCCN(C2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)C5=CC=CC=C5,5.91,,,,,620.27,1,3,8,174.9662,55.89,7.2101
CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,2.68,0.1615,12.15,30.913245,,232.02,1,1,1,59.1677,32.34,3.0869
CN(C)C(=O)NC1=CC=C(C=C1)Cl,1.94,0.4551,3.086,7.8517098,,198.06,1,1,1,54.1577,32.34,2.4335
CN(C)C(=O)NC1=CC=C(C=C1)OC2=CC=C(C=C2)Cl,3.7,,,,,290.08,1,2,3,80.6737,41.57,4.2258
CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F,2.42,0.2589,10.06,25.595658,,232.08,1,1,1,54.1497,32.34,2.7989
CN(C)C(=O)NC1=CC=CC=C1,0.98,0.564,2.89,7.353027,,164.09,1,1,1,49.1477,32.34,1.7801
CN(C)C(=S)S[Bi](SC(=S)N(C)C)SC(=S)N(C)C,-2.02858,,,,,568.96,0,6,3,107.382,9.72,2.7104
CN(C)C(C)(C)c1nc(O)c(O)c(C(O)=NCc2ccc(F)cc2)n1,1.75,0.1115,,,,348.16,3,6,5,91.3444,102.07,2.3284
CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4,3.76,0.05,,,,485.16,2,7,8,130.4064,88.61,4.3899
CN(C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O.Cl,0.458805,,,,,299.17,1,3,4,84.6508,32.7,3.0564
CN(C)C=NC1=C(C=C(C(=C1I)CCC(=O)[O-])I)I.[Na+],3.44,,,,,619.79,0,3,5,99.76,55.73,-0.5917
CN(C)C1=C(C(=NC(=N1)CC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F)N(C)C)CC(=O)O,,,4.47,11.373021,,501.2,2,6,8,130.671,98.66,4.0976
CN(C)C1=CC(=CC=C1)O,1.56,0.242,0,,,137.08,1,2,1,42.4338,23.47,1.4582
CN(C)C1=CC=C(C=C1)/C=C/C2=CC=C(C=C2)[N+](=O)[O-],2.8,,,,,268.12,0,3,4,82.7934,46.38,3.8312
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=C4C=CC(=CC4=CC(=C3O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+],3.61,,,,,576.1,1,8,5,143.7256,140.88,0.0646
CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-],5.26,0.01384,8.322,21.1736646,,407.21,0,2,4,122.9554,9.49,1.4636
CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl,3.3,0.107,8.66,22.033638,,303.15,1,3,4,94.7167,30.33,3.65657
CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C,3.87,0.00959,39.2,99.73656,,268.16,0,3,4,84.9705,23.55,3.0496
CN(C)C1=CC=C(C=C1)C(C2=CC=CC=C2)C3=CC=C(C=C3)N(C)C,5.52,2.00E-08,0,,,330.21,0,2,5,108.925,6.48,4.9988
CN(C)C1=CC=C(C=C1)C=O,1.81,,,,,149.08,0,2,2,46.1565,20.31,1.5651
CN(C)C1=CC=C(C=C1)C2(C3=C(C=C(C=C3)N(C)C)C(=O)O2)C4=CC=C(C=C4)N(C)C,3.35,,,,,415.23,0,5,5,127.6045,36.02,4.3469
CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C,3.8,0.001109,18.85,47.960055,,254.18,0,2,4,84.344,6.48,3.4094
CN(C)C1=CC=C(C=C1)CCO,1.87,,,,,165.12,1,2,3,51.5588,23.47,1.2874
CN(C)C1=CC=C(C=C1)N,1.41,,,,,136.1,1,2,1,45.1814,29.26,1.3348
CN(C)C1=CC=C(C=C1)N(C)C,0.66,,,,,164.13,0,2,2,55.096,6.48,1.8186
CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2,4.58,,,,,225.13,0,3,3,71.387,27.96,4.168
CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)O,3.34,0.0304,11.1,28.24173,,269.12,1,4,4,78.3463,65.26,3.8662
CN(C)C1=CC=C(C=C1)N=NS(=O)(=O)[O-].[Na+],1.12,,,,,251.03,0,5,3,54.9822,85.16,-1.6995
CN(C)C1=CC=C(C=C1)N=O,2.03,,,,,150.08,0,3,2,46.224,32.67,2.1505
CN(C)C1=CC=C(C=C1)SC#N,2.22,,,,,178.06,0,3,2,52.239,27.03,2.32578
CN(C)C1=CC=NC=C1,1.34,,,,,122.08,0,2,1,38.564,16.13,1.1476
CN(C)C1=NC(=NC(=N1)N(C)C)N(C)C,2.73,,,,,210.16,0,6,3,62.808,48.39,0.0696
CN(C)C1=NC=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)NC(=O)[C@H](CC4=CC=C(C=C4)OC)N)O.Cl.Cl,0.03,,,,,543.18,4,11,8,137.7527,160.88,0.0499
CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=O)C(C(=N)O)=C(O)[C@@]3(O)C(=O)C1=C2O.Cl,1.32,0.79,,,,592.27,7,10,6,158.1424,177.65,2.63747
CN(C)c1ccc(C(=O)Nc2cccc(N=C(O)COc3ccc4c(=O)ccoc4c3)c2)cc1,4.13,0.002,,,,457.16,2,6,7,132.867,104.37,4.7783
CN(C)C1CCN(C(=O)Cn2c(-c3cnn(C)c3)c(C3CCCCC3)c3ccc(-c4nc(=O)o[nH]4)cc32)CC1,3.99,0.906,,,,531.3,1,8,6,149.3727,105.19,3.9854
CN(C)C1CSSSC1.C(=O)(C(=O)O)O,1.52,,,,,271,2,6,1,65.2536,77.84,1.1154
CN(C)CC(COC1=CC=CC=C1CCC2=CC(=CC=C2)OC)OC(=O)CCC(=O)O.Cl,3.67,,,,,465.19,1,6,13,124.8908,85.3,3.6192
CN(C)CC/C=C/1\C2=CC=CC=C2SC3=C1C=C(C=C3)Cl,5.23,0.01,14,35.6202,,315.08,0,2,3,92.267,3.24,5.188
CN(C)CC[C@@H](C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\C(=O)O)\C(=O)O,3.58,0.62,,,1.472762133,390.13,2,4,7,105.1146,90.73,3.5304
CN(C)CC[C@@H](c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1,3.91,0.07,,,,420.26,2,5,7,122.3259,78.84,3.9145
CN(C)CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=C(C=CC=C3F)F)C4=NN=C(C=C4)OC)C5=CC=C(C=C5)NC(=O)NOC,3.94,0.291,,,6.326328529,623.18,2,11,9,161.2744,132.61,3.7505
CN(C)CC1=CC(=C(C(=C1)CN(C)C)O)CN(C)C,0.82,,,,,265.22,1,4,6,80.2798,29.95,1.577
CN(C)CC1=CC=CC=C1,1.98,,,,,135.1,0,1,2,43.833,3.24,1.7482
CN(C)CC1=CC=CC=C1O,1.7,,,,,151.1,1,2,2,45.4978,23.47,1.4538
CN(C)CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4,3.68,0.31,,,,351.13,0,5,3,99.545,46.31,3.3333
CN(C)Cc1nc(O)c2sc3ccc(-c4ccc(O)cc4)cc3c2n1,3.57,0.2,,,,351.1,2,6,3,101.0776,69.48,3.9843
CN(C)Cc1nccn1-c1ccc(N=C(O)c2cc(C(F)(F)F)nn2-c2ccc3o[nH]c(=N)c3c2)c(F)c1.Cl,4.25,0.095,,,,564.14,3,8,6,135.5302,124.25,4.88937
CN(C)CCC(C1=CC=C(C=C1)Br)C2=CC=CC=N2.C(=C\C(=O)O)\C(=O)O,0.673397,,,,,434.08,2,4,7,107.8046,90.73,3.6395
CN(C)CCC(C1=CC=CC=C1)(C2=CC=CC=C2Cl)O,2.95,,,,,289.12,1,2,5,84.0638,23.47,3.5276
CN(C)CCC1=CC=C(C=C1)O,1.85,,,,,165.12,1,2,3,50.3648,23.47,1.4963
CN(C)CCC1=CNC2=C1C(=CC=C2)O,1.27,,,,,204.13,2,2,3,62.2215,39.26,1.9776
CN(C)CCC1=CNC2=C1C(=CC=C2)OP(=O)(O)O,0.48,,,,,284.09,3,3,5,73.2288,85.79,1.7435
CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3,1.32,0.75,,,4.586309524,287.16,2,3,5,82.5324,57.36,1.9229
CN(C)CCC1=CNC2=C1C=C(C=C2)CN3C=NC=N3,1.61,0.86,,,28.45126175,269.16,1,4,5,79.6807,49.74,1.9118
CN(C)CCC1=CNC2=C1C=C(C=C2)CS(=O)(=O)N3CCCC3,2.06,0.6,,,9.035134181,335.17,1,3,6,93.9875,56.41,2.1976
CN(C)CCC1=CNC2=C1C=C(C=C2)O,1.16,,,,,204.13,2,2,3,62.2215,39.26,1.9776
CN(C)CCC1=CNC2=CC=CC=C21.C(=C/C(=O)O)\C(=O)O,1.71,,,,,304.14,3,3,5,84.9683,93.63,1.9838
CN(C)CCc1ccc(-c2nc(=N)[nH]c3ccccc23)cc1,2.98,0.041,,,,292.17,2,3,4,89.6424,55.77,2.81347
CN(C)CCC1CCN(c2cc(C(O)=NCC3CCC(CN=C(O)OC(C)(C)C)CC3)c3ccccc3n2)CC1,5.46,0.034,,,,551.38,2,6,9,165.1006,93.78,6.243
CN(C)CCCC1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.Br,-1.81642,,,,,404.09,0,3,5,101.236,36.26,4.39088
CN(C)CCCCl.Cl,1.28,,,,,157.04,0,1,3,41.139,3.24,1.5987
CN(C)CCCl.Cl,1.19,,,,,143.03,0,1,2,36.522,3.24,1.2086
CN(C)CCCN1C2=C(CCC3=CC=CC=C31)C=C(C=C2)O,3.56,0.36,,,,296.19,1,3,4,92.1338,26.71,3.5806
CN(C)CCCN1C2=CC=CC=C2SC3=C1C=C(C=C3)C(F)(F)F.Cl,5.54,,,,,388.1,0,3,4,99.434,6.48,5.6816
CN(C)CCCOC1(CCCCCC1)CC2=CC=CC=C2,5.08,,,,,289.24,0,2,7,89.702,12.47,4.2904
CN(C)CCCSC1=CC=CC=C1NC(=O)/C=C/C2=CC=CC=C2,3.96,,,,,340.16,1,3,8,104.4427,32.34,4.3823
CN(C)CCN(C)c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)cn1,3.22,0.33,,,,400.21,1,7,6,118.4037,86.19,2.6451
CN(C)CCN(CC1=CC=C(C=C1)Cl)C2=CC=CC=N2.Cl,3.44,,,,,325.11,0,3,6,92.541,19.37,3.725
CN(C)CCN(CC1=CC=C(C=C1)OC)C2=NC=CC=N2.Cl,1.91,,,,,322.16,0,5,7,91.878,41.49,2.4752
CN(C)CCN(CC1=CC=CC=C1)C2=CC=CC=N2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,3.12,,,,,447.2,4,7,11,117.3742,151.5,1.4013
CN(C)CCN(CC1=CSC=C1)C2=CC=CC=N2,2.13,,,,,261.13,0,4,6,78.16,19.37,2.7113
CN(C)CCN=C(O)[C@H]1c2ccccc2C[C@@H]1N=C(O)c1cc2ccccc2[nH]1,2.28,0.88,,,,390.21,3,3,6,117.6243,84.21,3.6991
CN(C)CCN=C(O)c1c[nH]c(=N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12,2.91,0.064,,,,475.17,4,6,7,130.1277,121.64,3.31887
CN(C)CCn1cc(-c2ccc3c(c2)C(O)=Nc2cccc(n2)-c2nncn2CCCCO3)cn1,3.19,0.066,,,,472.23,1,9,4,133.0248,106.48,3.5741
CN(C)CCN1CC[C@H]2Cn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc3[C@@H]21,5.99,0.085,,,,471.29,1,4,5,141.1343,48.71,5.9924
CN(C)CCn1cc2cc(N=C(O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1,3.49,0.014,,,,435.19,2,6,6,111.5966,86.77,3.8754
CN(C)CCN1CCN(C1=O)C2=CC(=CC=C2)Cl,1.06,,,,,267.11,0,2,4,74.321,26.79,2.1436
CN(C)CCNC(=O)C1=CC=CC2=CC3=CC=CC=C3N=C21,3.05,0.03,,,,293.15,1,3,4,90.1362,45.23,2.6794
CN(C)CCNC(=O)C1=CC=CN2C1=NC3=CC4=CC=CC=C4C=C3C2=O,2.24,,4.974,12.6553482,,360.16,1,5,4,107.3612,66.71,2.2923
CN(C)CCNC1=C2C3=C(C=C1)N(N=C3C4=C(C2=O)C=CN=C4)CCNCCO,1.9,,,,,394.21,3,8,9,113.3957,95.31,1.1981
CN(C)CCOC(=O)C(C1=CC=CC=C1)(C2=CC=CC=C2)OCC#C.Cl,3.26,,,,,373.14,0,4,8,105.21,38.77,3.1066
CN(C)CCOC(=O)C(C1=CC=CC=C1)C2(CCCC2)O.Cl,2.32,,,,,327.16,1,4,6,89.3618,49.77,2.6019
CN(C)CCOC(=O)C=C,0.02,,,,,143.09,0,3,4,39.71,29.54,0.2772
CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl.Cl,2.06,,,,,293.06,0,4,6,73.708,38.77,2.2454
CN(C)CCOC(C1=CC=C(C=C1)Cl)C2=CC=CC=N2.C(=C\C(=O)O)\C(=O)O,3.26,,,,,406.13,2,5,8,106.4496,99.96,3.1144
CN(C)CCOC(C1=CC=CC=C1)C2=CC=C(C=C2)Br,3.79,,,,,333.07,0,2,6,86.933,12.47,4.1167
CN(C)CCOC1=C(C=CC(=C1)C2=CNN=C2)NC(=O)C3COC4=CC=CC=C4O3,2.89,,8.105,20.6215515,,408.18,2,6,7,113.0554,88.71,2.7956
CN(C)CCOC1=CC=C(C=C1)CNC(=O)C2=CC(=C(C(=C2)OC)OC)OC.Cl,2.29,,,,,424.18,1,6,10,115.0072,69.26,3.0046
CN(C)CCOC1=CC=CC=C1CC2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,3.25,,,,,447.19,4,6,11,116.8302,144.6,1.9693
CN(C)CCOC1=CC=CC=C1CC2=CC=CC=C2.C1=CC(=C(C=C1N)O)C(=O)O,3.94,,,,,408.2,3,5,7,119.2175,96.02,3.8904
CN(C)CCOC1=CC2=CC=CC=C2SC3=C1C=C(C=C3)Cl,3.92,0.03,,,,331.08,0,3,4,94.394,12.47,4.8809
CN(C)CCS(=O)(=O)N=C(O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N(C)C)c2c1,4.07,0.981,,,,538.26,1,5,9,153.4006,95.21,4.6402
CN(C)CCS.Cl,1.24,,,,,141.04,1,2,2,39.655,3.24,0.8996
CN(C)N=NC1=CC=CC=C1,2.59,,,,,149.1,0,2,2,44.645,27.96,2.2469
CN(C)NN=C1C(=NC=N1)C(=O)N,-0.24,1,,,,182.09,2,5,3,49.3791,95.44,-1.6657
CN(C)S(=O)(=O)C[C@@H](N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)C(C)(C)C,5.84,,4.9,12.46707,,582.17,1,4,8,150.9256,94.99,5.8377
CN(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.2,,11,27.9873,,566.14,1,4,9,144.1946,94.99,5.2016
CN(C)S(=O)(=O)C1=CC=C(C=C1)OP(=S)(OC)OC,2.23,,,,,325.02,0,6,6,76.2458,65.07,1.833
CN(C)S(=O)(=O)c1cc(F)ccc1CN=C(O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,1.58,0.03,,,,537.12,2,8,6,131.7122,153.36,2.1596
CN(C)S(=O)(=O)N(C1=CC=CC=C1)SC(F)(Cl)Cl,3.7,,,,,331.96,0,3,5,74.6638,40.62,3.006
CN(C)S(=O)(=O)N=C(O)CCc1ccccc1,0.54,0.081,,,,256.09,1,2,5,67.4336,69.97,1.3821
CN(C)S(=O)(=O)NC(=O)CCCC1=C(NC2=C1C=C(C=C2)C#N)C3=CC=C(C=C3)F,,,44,111.9492,,428.13,2,4,7,112.0952,106.06,3.09098
CN(C/C=C/C1=CC=CC=C1)CC2=CC=CC3=CC=CC=C32.Cl,5.11,,,,,323.14,0,1,5,103.006,3.24,5.4068
CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O,-0.87,0.61,,,,383.15,4,10,6,96.3604,148.57,-0.8722
CN(C/C=C\CN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,-1.53,0.271,,,,349.19,4,10,6,91.3504,148.57,-1.5256
CN(C[C@@H](CC[N+]12CCC(CC1)(CC2)C3CCCCC3)C4=CC(=C(C=C4)Cl)Cl)C(=O)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F.CS(=O)(=O)[O-],9.4,,,,,758.21,0,4,8,175.4351,77.51,9.0193
CN(C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1)S(=O)(=O)C1CC1,5.73,,16,40.7088,,592.16,1,4,10,151.2926,94.99,5.7342
CN(C=O)C(=O)CSP(=S)(OC)OC,1.47844,,,,,256.99,0,6,6,59.595,55.84,0.8517
CN(C1=C(C(=C(C(=C1I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I)C(=O)CC(=O)N(C)C2=C(C(=C(C(=C2I)C(=O)NC(CO)C(CO)O)I)C(=O)NC(CO)C(CO)O)I,-2.74,1,,,,1625.73,16,18,24,286.3534,399.78,-3.8943
CN(C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)C(=O)NCC(CO)O)I)C(=O)CO,-2.79,1,,,,776.85,7,8,10,135.9404,179.66,-1.3785
CN(C1=CC=C(C=C1)[N+](=O)[O-])N=O,1.27,,,,,181.05,0,4,3,47.2944,75.81,1.7124
CN(C1=CC=C(C=C1)OC(=O)C2=CC=CO2)C(=O)C(Cl)Cl,2.24,,,,,327.01,0,4,4,79.0125,59.75,3.2653
CN(C1=CC=CC=C1)N=O,1.27,,,,,136.06,0,2,2,40.64,32.67,1.8042
CN(C1=NC(=CC=C1)OC)C(=S)OC2=CC3=C(CCCC3)C=C2,4.36,,,,,328.12,0,4,3,95.502,34.59,3.7691
CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)NC(=O)C=C3,3.28,,,,,342.19,1,3,6,98.9407,62.4,3.4782
CN(c1ccccc1)c1ccc2c(c1)CCC[C@H]2CNc1cnccc1C(=O)O,5.08,0.001,,,,387.19,2,4,6,116.312,65.46,5.0797
CN(C1CCCCC1)C2CCCCC2,3.71,,,,,195.2,0,1,2,61.509,3.24,3.5836
CN(C1CCCCC1)S(=O)(=O)C2=CC=CC=C2N,1.43,,,,,268.12,1,3,3,72.6762,63.4,2.222
CN(c1ccccc1Cl)S(=O)(=O)c1ccc(N=C(O)c2ccncn2)cc1,3.21,0.017,,,,402.06,1,5,5,104.3406,95.75,3.5914
CN(c1ccccc1Cl)S(=O)(=O)c1ccc(N=C(O)c2nccs2)cc1,3.87,0.005,,,,407.02,1,5,5,104.4226,82.86,4.2579
CN(C1CCN(CC1)C[C@@H](COC2=CC(=C(C=C2)F)F)O)C3=NC4=CC=CC=C4S3,3.64,0.003,,,214.3640351,433.16,1,6,7,115.3448,48.83,3.915
CN(C1CCN(CC1)C2=NC3=CC=CC=C3N2CC4=CC=C(C=C4)F)C5=NC=CC(=O)N5,3.33,,,,,432.21,1,6,5,123.7307,70.05,3.4122
CN(c1ncnc2[nH]ccc12)[C@@H]1CCN(C(=O)CC#N)C1,0.91,0.853,,,,284.14,1,5,3,77.5067,88.91,0.90868
CN(c1ncnc2[nH]ccc12)[C@H]1CN(C(=O)CC#N)CC12CC2,1.3,0.702,,,,310.15,1,5,3,84.5567,88.91,1.29878
CN(c1ncnc2[nH]ccc12)[C@H]1CN(S(=O)(=O)c2cccc(C#N)c2)CC12CC2,2.12,0.126,,,,408.14,1,6,4,107.6625,105.98,2.11908
CN(CC#C)CC1=CC=CC=C1.Cl,2.66,,,,,195.08,0,1,3,58.857,3.24,2.1734
CN(CC(=O)NO)C(=O)[C@@H]1CCCC[C@@H]1C(=O)O,0.74,1,,,,258.12,3,4,4,60.65,106.94,-0.1588
CN(CC(=O)O)C(=S)C1=CC=CC2=C1C=CC(=C2C(F)(F)F)OC,0.9,,,,,357.06,1,3,4,87.4678,49.77,3.5591
CN(CC(CO)O)C(=O)C1=C(C(=C(C(=C1I)C(=O)NCC(CO)O)I)NC(=O)COC)I,-2.05,0.99,,,0.526639452,790.87,6,8,11,140.5776,168.66,-0.4065
CN(CC1=C(C=CC=C1Cl)NC(=O)C2=CC=CC=C2)CC(=O)N3CCOCC3.Cl,2.45,,,,,437.13,1,4,6,116.8282,61.88,3.3047
CN(CC1=CC=CC=C1)CC2=CC=CC=C2,3.62,,,,,211.14,0,1,4,68.055,3.24,3.3186
CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O,-1.85,0.432,0,,,454.17,5,10,9,118.2616,210.54,0.2684
CN(Cc1ccc(C(F)(F)F)cc1)c1cc(C(O)=Nc2ccccc2)ncn1,4.38,0.0011,,,,386.14,1,4,5,100.8508,61.61,4.7681
CN(Cc1ccc(C(F)(F)F)nc1)c1cc(C(O)=Nc2ccccc2)ncn1,3.78,0.0005,,,,387.13,1,5,5,98.6458,74.5,4.1631
CN(Cc1ccc(C(F)(F)F)nc1)c1cc(C(O)=Nc2nncs2)ncn1,2.63,0.0032,,,,395.08,1,8,5,92.1128,100.28,3.0146
CN(Cc1ccc(F)cc1)c1cc(C(O)=Nc2nncs2)ncn1,2.36,0.0001,,,,344.09,1,7,5,89.2738,87.39,2.7399
CN(Cc1ccccc1)C(=O)[C@@H](N=C(O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1,4.71,9.70E-05,3.377,8.5921011,,674.25,2,4,9,189.017,86.93,8.8209
CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C,2.49,0.47,1.9,4.83417,6.698028674,441.14,2,6,11,116.513,104.81,1.9829
CN(CCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)C(=O)c1cnc(O)o1,3.79,0.005,,,,455.1,1,6,6,110.6893,96.11,4.1979
CN(CCCC(=O)C1=CN=CC=C1)N=O,1.08,0.9647,4.538,11.5460334,,207.1,0,4,6,56.2265,62.63,1.6577
CN(CCCCCCCCCCN(C)C(=O)OC1=CC=CC=C1[N+](C)(C)C)C(=O)OC2=CC=CC=C2[N+](C)(C)C.[Br-].[Br-],7.2,,,,,714.24,0,4,15,166.26,59.08,0.7702
CN(CCCl)CCCl.Cl,0.91,,,,,191,0,1,4,46.185,3.24,1.8176
CN(CCCN1C2=CC=CC=C2CCC3=CC=CC=C31)CC(=O)C4=CC=C(C=C4)Cl.Cl,5.23,,,,,454.16,0,3,7,132.4425,23.55,6.2033
CN(CCCN1CC2=CC(=C(C=C2C1=O)OC)OC)CCC3=CC(=C(C=C3)OC)OC,2.98,0.12,,,,428.23,0,6,11,119.6505,60.47,3.2414
CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CCC3=CC(=C(C=C3)OC)OC.Cl,3.55,,,,,492.24,0,6,11,136.146,60.47,3.6346
CN(CCCOC1=C(C=C(C=C1)Cl)Cl)CC#C.Cl,3.34,,,,,307.03,0,2,6,80.152,12.47,3.7491
CN(CCN=c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)c[nH]1)C(=O)OC(C)(C)C,4.5,0.05,,,,472.23,2,7,5,132.4294,124.51,3.348
CN(CCN1CCC(CC1)OC(=O)NC2=CC=CC=C2C3=CC=CC=C3)C(=O)C4=CC=C(C=C4)CN5CCC(CC5)C(=O)N,3.22,0.29,,,,597.33,2,6,10,172.0416,108.21,4.836
CN(CCOC1=CC=C(C=C1)CC2C(=O)NC(=O)S2)C3=CC(=NC=N3)OC4=CC=C(C=C4)OC,4.31,0.001,,,,480.15,1,9,10,128.9287,102.88,3.6868
CN.[N+](=O)(O)[O-],0.14,,,,,94.04,2,3,0,18.8923,89.39,-0.7728
CN/C(=C\[N+](=O)[O-])/NCCSCC1=CSC(=N1)CN(C)C,1.1,0.7,,,14.96709841,331.11,2,8,10,87.8068,83.33,1.3225
CN[C@@H](C)C(O)=N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(O)=N[C@@H](Cc1ccc3ccccc3c1)C(O)=N[C@H](C(=O)O)Cc1ccc(cc1)OCCCC[C@H]1C[C@@H](C(O)=N[C@@H](Cc3ccc4ccccc4c3)C(O)=N[C@H](NS(=O)(=O)C3CC3)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](N=C(O)[C@H](C)NC)C(C)(C)C)C1)C(C)(C)C,None,0.075,,,,1554.77,10,18,16,433.8365,392.86,10.7384
CN[C@@H](C)C(O)=N[C@H](C(=O)N1CC=C[C@H]1C(O)=N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1N=C(O)[C@@H]1C=CCN1C(=O)[C@@H](N=C(O)[C@H](C)NC)C1CCCCC1)C1CCCCC1,,0.029,,,,1010.56,6,10,18,288.1126,213.5,6.832
CN[C@@H](C)C(O)=N[C@H](C(=O)N1CSC[C@H]1C(O)=N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1N=C(O)[C@@H]1CSCN1C(=O)[C@@H](N=C(O)[C@H](C)NC)C(C)(C)C)C(C)(C)C,2.67,0.107,,,,998.48,6,12,16,280.5086,213.5,6.0326
CN[C@@H](C)C(O)=N[C@H](C(=O)N1CSC[C@H]1C(O)=N[C@H]1c2ccccc2C[C@H]1OCC#CC#CCO[C@@H]1Cc2ccccc2[C@@H]1N=C(O)[C@@H]1CSCN1C(=O)[C@@H](N=C(O)[C@H](C)NC)C1CCCCC1)C1CCCCC1,,0.011,,,,1050.51,6,12,18,294.7486,213.5,7.101
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)C(c4ccccc4)c4ccccc4)C[C@H]3N2C1=O,2.91,0.039,,,,502.29,2,4,6,144.6775,85.24,3.7534
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)c4ccccc4)C[C@H]3N2C1=O,,0.7,,,,412.25,2,4,4,115.716,85.24,2.2351
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)Cc4ccccc4)C[C@H]3N2C1=O,1.32,0.66,,,,426.26,2,4,5,120.0965,85.24,2.164
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)Oc4ccccc4)C[C@H]3N2C1=O,1.75,0.51,,,,428.24,2,5,4,117.4095,94.47,2.5937
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(C(=O)OCc4ccccc4)C[C@H]3N2C1=O,1.89,0.42,,,,442.26,2,5,5,121.5705,94.47,2.7315
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(C(c4ccccc4)c4ccccc4)C[C@H]3N2C1=O,3.34,0.049,,,,474.3,2,4,6,139.6705,68.17,4.1843
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(C(O)=Nc4ccccc4)C[C@H]3N2C1=O,1.79,0.62,,,,427.26,3,4,4,121.1093,100.76,2.6404
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CC(C)c4ccccc4)C[C@H]3N2C1=O,2.36,0.18,,,,426.3,2,4,6,124.6675,68.17,3.1984
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(Cc4ccccc4)C[C@H]3N2C1=O,1.75,0.52,,,,398.27,2,4,5,115.0895,68.17,2.5949
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc([N+](=O)[O-])cc4)C[C@H]3N2C1=O,1.71,0.47,,,,457.27,2,6,7,126.6109,111.31,2.5456
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(Br)cc4)C[C@H]3N2C1=O,2.56,0.17,,,,490.19,2,4,6,127.6565,68.17,3.3999
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(C(F)(F)F)cc4)C[C@H]3N2C1=O,2.82,0.18,,,,480.27,2,4,6,124.9585,68.17,3.6562
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(C)cc4)C[C@H]3N2C1=O,2.11,0.32,,,,426.3,2,4,6,124.6935,68.17,2.94582
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(Cl)c(Cl)c4)C[C@H]3N2C1=O,3.1,0.065,,,,480.21,2,4,6,129.9765,68.17,3.9442
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(Cl)cc4)C[C@H]3N2C1=O,2.45,0.24,,,,446.24,2,4,6,124.9665,68.17,3.2908
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(F)cc4)C[C@H]3N2C1=O,1.94,0.48,,,,430.27,2,4,6,119.9145,68.17,2.7765
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccc(OC)cc4)C[C@H]3N2C1=O,1.81,0.47,,,,442.29,2,5,7,126.5085,77.4,2.646
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4cccc(C)c4)C[C@H]3N2C1=O,2.11,0.47,,,,426.3,2,4,6,124.6935,68.17,2.94582
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4cccc(OC)c4)C[C@H]3N2C1=O,1.81,0.47,,,,442.29,2,5,7,126.5085,77.4,2.646
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccccc4C)C[C@H]3N2C1=O,2.11,0.48,,,,426.3,2,4,6,124.6935,68.17,2.94582
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccccc4F)C[C@H]3N2C1=O,1.94,0.49,,,,430.27,2,4,6,119.9145,68.17,2.7765
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CCc4ccccc4OC)C[C@H]3N2C1=O,1.81,0.34,,,,442.29,2,5,7,126.5085,77.4,2.646
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(CCCc4ccccc4)C[C@H]3N2C1=O,2.19,0.47,,,,426.3,2,4,7,124.5735,68.17,3.0275
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(S(=O)(=O)c4ccccc4)C[C@H]3N2C1=O,0.94,0.2,,,,448.21,2,5,5,118.5713,102.31,1.7836
CN[C@@H](C)C(O)=N[C@H]1CCC[C@H]2C[C@H]3CCN(S(=O)(=O)Cc4ccccc4)C[C@H]3N2C1=O,1.08,0.4,,,,462.23,2,5,6,124.0093,102.31,1.9247
CN[C@@H]1C[C@H](C2=CC=CC=C12)C3=CC(=C(C=C3)Cl)Cl.Cl,4.72,,,,,327.03,1,1,2,88.4127,12.03,5.2113
CN[C@@H]1CCN(c2cc(NCC3CC3)[nH]c(=N)n2)C1,0.68,0.84,,,,262.19,4,5,5,75.3338,79.83,0.50917
CN[C@@H]1CCN(c2nc(=N)[nH]c3c2CCCc2ccccc2-3)C1,,0.51,,,,309.2,3,4,2,91.5811,67.8,1.84297
CN[C@@H]1CCN(c2nc(=N)[nH]c3c2oc2ncc(Cl)cc23)C1,,0.43,,,,318.1,3,6,2,84.2031,93.83,1.63507
CN[C@H](C)C(O)=NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1,3.83,0.054,,,,547.11,3,8,10,144.256,117.84,4.6733
CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@@H](C(O)=NCCCON=C(C(O)=N[C@@H]4C(=O)N5C(C(=O)[O-])=C(C[n+]6ccccc6)CS[C@H]45)c4[nH]c(=N)sc4Cl)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@H]2C[C@](C)(N)[C@H](O)[C@H](C)O2)Oc2ccc(cc2Cl)[C@H]1O,,0.51,,,,1980.5,23,34,24,491.5286,705.85,6.63524
CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC(C)(C)C.Cl,4.31,0.02,,,,488.07,3,6,8,116.9479,83.12,4.7334
CN[C@H]1[C@H]([C@@H]2[C@H](C[C@H]([C@H](O2)O[C@@H]3[C@H](C[C@H]([C@@H]([C@H]3O)O)N)N)N)O[C@@H]1O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)N)O)O)O,-1.83,,,,,539.28,11,16,6,123.0441,283.64,-6.9493
CN[C@H]1C[C@H]([C@@H]([C@H]([C@@H]1O)O[C@H]2[C@@H]3[C@H]([C@H]([C@H](O2)CO)O)OC4(O3)[C@@H]([C@H]([C@H]([C@H](O4)C(CO)N)O)O)O)O)N,-3.39,,,,,527.23,11,16,6,114.5119,272.06,-7.2706
CN[C@H]1CC[C@H](C2=C1C=C(C=C2)S(=O)(=O)N)C3=CC(=C(C=C3)Cl)Cl,3.32,,,,,384.05,2,3,3,97.1549,72.19,3.827
CN[C@H]1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC,1.37,,,,,371.17,1,6,5,104.4777,66.02,2.9549
CN\1C=CC=C/C1=C\[NH+]=O.[Cl-],1.18,1,,,,172.04,1,2,1,38.4557,34.28,-3.3059
CN=C(NCC1=CN=C(S1)Cl)N[N+](=O)[O-],0.7,0.5059,10.73,27.300339,,249.01,2,5,3,57.4528,92.45,0.6532
CN=C(NCC1CCOC1)N[N+](=O)[O-],-0.64,,,,,202.11,2,4,3,50.4178,88.79,-0.6204
CN=C(NCCSCC1=CSC(=N1)N=C(N)N)NC#N,0.68,,,,,312.09,4,6,6,83.8562,137.5,-0.07272
CN=C(O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Br)s4)nc31)[C@H](O)[C@@H]2O,1.12,0.0267,,,,502.04,4,9,3,120.4471,128.68,1.9609
CN=C(O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)[C@H](O)[C@@H]2O,1.01,0.0267,,,,458.09,4,9,3,117.7571,128.68,1.8518
CN=C(O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccco4)nc31)[C@H](O)[C@@H]2O,-0.11,0.242,,,,408.15,4,9,3,107.1361,141.82,0.7299
CN=C(O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cnccn4)nc31)[C@H](O)[C@@H]2O,-0.91,0.612,,,,420.17,4,10,3,110.4601,154.46,-0.0731
CN=C(O)[C@@H](c1ccccc1)N1CCn2c(C3CC3)nc(Cl)c2[C@@H]1CCc1ccc(C(F)(F)F)cc1,5.91,0.01,,,,516.19,1,4,7,133.5948,53.65,6.7498
CN=C(O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O,3.44,0.014,,,,559.11,2,8,8,143.1563,135.77,4.2828
CN=C(O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,4.75,0.043,,,,462.21,2,3,7,135.2916,56.06,5.5861
CN=C(O)C(O/N=C(\C(O)=N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(=N)[nH]1)c1cc(=O)c(O)cn1O,-2.12,0.0069,,,,575.07,7,14,9,127.8369,272.78,-0.61113
CN=C(O)c1c(C(=N)O)nc2n1CCOc1ccc(C#C[C@@](C)(O)c3cc(C)on3)cc1-2,0.96,0.06,,,,435.15,4,8,3,115.3941,149.98,2.31589
CN=C(O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12,3.21,0.11,,,,442.17,3,8,5,123.2189,145.99,3.78728
CN=C(O)c1c(-c2ccccn2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2cccc(F)c12,3.21,0.42,,,,442.17,3,8,5,123.2189,145.99,3.78728
CN=C(O)c1c[nH]c(=N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12,2.98,0.012,,,,418.11,4,5,4,112.6307,118.4,3.38707
CN=C(O)c1c[nH]c2cc(OC)c(OC)cc2c1=Nc1ccc(Cl)cc1F,4.15,0.039,,,,389.09,2,4,4,103.1255,79.2,4.1444
CN=C(O)c1c[nH]c2cc(OC)c(OC)cc2c1=Nc1ccccc1,3.36,0.091,,,,337.14,2,4,4,98.1575,79.2,3.3519
CN=C(O)c1c[nH]c2cc(OC)c(OC)cc2c1=Nc1ccccc1CCS(C)(=O)=O,2.94,0.22,,,,443.15,2,6,7,121.5723,113.34,2.939
CN=C(O)c1c[nH]c2cc(OC)c(OCN3CCN(C)CC3)cc2c1=Nc1ccccc1,2.93,0.51,,,,435.23,2,6,6,126.1705,85.68,2.927
CN=C(O)c1c[nH]c2ccccc2c1=Nc1ccc(Cl)cc1F,4.13,0.062,,,,329.07,2,2,2,90.0215,60.74,4.1272
CN=C(O)c1c[nH]ccc1=Nc1ccc(Cl)cc1F,2.98,0.089,,,,279.06,2,2,2,72.5155,60.74,2.974
CN=C(O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC,2.51,,14.3,36.38349,,492.25,1,9,5,139.6648,105.43,3.085
CN=C(O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC(F)F,3.1,,14.9,37.91007,,528.23,1,9,6,139.7448,105.43,3.6778
CN=C(O)c1cc(F)ccc1CN=C(O)c1nc(C(C)(C)C)n(C)c(=O)c1O,1.21,0.07,,,,390.17,3,6,4,104.2024,120.3,2.3617
CN=C(O)c1cc(F)ccc1CN=C(O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,1.69,0.08,,,,487.13,3,7,5,125.9292,148.57,2.8437
CN=C(O)c1cc(F)ccc1CNC(=O)c1ncc2cccnc2c1O,1.76,0.02,,,,354.11,3,5,4,93.8628,107.7,2.3389
CN=C(O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12,1.83,0.011,,,,436.15,2,4,4,116.6025,106.07,2.4087
CN=C(O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F,3.47,0.08,,,,368.18,2,6,5,103.1475,88.22,4.04652
CN=C(O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2,2.1,,26,66.1518,,430.19,3,6,6,113.8354,94.75,2.6751
CN=C(O)c1cccc(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1,3.52,0.65,,,,409.17,2,5,6,111.0505,83.29,4.0939
CN=C(O)c1cn(C[C@H](F)CCc2ccc(=NC(=O)Cc3cc(C(F)(F)F)cc(C)n3)[nH]n2)nn1,2.3,0.04,,,,494.18,2,7,8,115.1665,134.3,2.29872
CN=C(O)c1cn(C[C@H](F)CCc2ccc(=NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)[nH]n2)nn1,3.54,0.01,,,,572.19,2,8,10,137.5465,143.53,3.5371
CN=C(O)c1cn(C[C@H](F)CCc2ccc(=NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)[nH]n2)nn1,2.46,0.02,,,,532.22,2,8,10,128.7615,143.53,2.45642
CN=C(O)c1cn(C[C@H](F)CCc2ccc(=NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)[nH]n2)nn1,2.15,0.03,,,,518.2,2,8,10,124.0245,143.53,2.148
CN=C(O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1,2.39,,1.4,3.56202,,474.13,2,6,6,106.5112,110.27,2.9644
CN=C(O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(=N)O,2.56,0.263,,,,380.14,5,6,6,105.9867,126.51,3.92067
CN=C(O)c1cnc2cc(OC)c(OC)cc2c1Oc1ccccc1,3.4,0.147,,,,338.13,1,5,5,96.4528,73.17,3.9787
CN=C(O)c1nc(N2CC[C@@H](N=C(O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O,2.17,0.02,,,,489.06,4,7,6,120.2936,143.63,3.31752
CN=C(O)c1nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2c1N[C@@H](C)C1CCOCC1,3.61,0.04,4.1,10.43163,,492.28,2,8,10,143.1525,104.99,4.1837
CN=C(O)Cc1ccccc1CN=C(O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,1.48,0.08,,,,483.16,3,7,6,130.5732,148.57,2.899
CN=C(O)CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,2.71,0.9949,,,,430.09,3,4,5,115.5437,97.79,3.5469
CN=C(O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,2.32,0.9955,,,,416.07,3,4,4,110.9267,97.79,3.1568
CN=C(O)CN1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1,3.76,0.027,,,,473.16,2,7,7,126.8605,92.1,4.604
CN=C(O)N(Cc1ccsc1)C1CCN([C@H](C)CCN=C(O)c2c(C)cc(Cl)nc2C)CC1,4.23,0.46,,,,491.21,2,5,8,137.2776,84.55,5.00694
CN=C(O)N1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1,3.81,0.008,,,,380.16,2,3,3,108.1945,73.74,4.0105
CN=C(O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)c(C(F)F)cc34)nn2C2CCOCC2)C1,5.09,0.16,,,,520.24,1,6,4,141.5198,80.7,5.2948
CN=C(O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1,4.35,0.16,,,,525.27,1,7,4,140.3468,83.94,4.5589
CN=C(O)N1CCN(Cc2ccnc(N=c3[nH]cc(C#N)s3)c2)CC1,1.61,0.126,,,,357.14,2,6,3,95.6825,103.9,1.23668
CN=C(O)N1CCN(Cc2ccnc(N=c3[nH]cc(C#N)s3)c2C)CC1,1.92,0.087,,,,371.15,2,6,3,100.4195,103.9,1.5451
CN=C(O)Nc1cc(Oc2cncc(C)c2)c(C2CC(O)C2)cn1,2.57,0.25,,,,328.15,3,5,4,90.8773,99.86,2.77132
CN=C(O)Nc1cc(Oc2cncc(OC)c2)c([C@H]2CCCOC2)cn1,2.92,0.16,,,,358.16,2,6,5,97.5045,98.09,3.1272
CN=C(O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C(C)(C)S(C)(=O)=O)n2)cc1,2.4,,36.3,92.35809,,447.19,2,7,5,122.5753,117.01,2.6041
CN=C(O)Nc1ncc(SCCCOC)cc1Oc1cccnc1C,3.46,0.39,,,,362.14,2,6,8,100.1125,88.86,3.66162
CN=C(O)O[C@@H](CC(C)C)c1nc([C@H]2OC(=O)/C=C/C/C(C)=C/[C@@H](O)[C@@H](C)/C=C(C)\C=C(C)/C=C/[C@@H](O)[C@H](C)[C@H](OC)/C(C)=C/C=C/[C@@H]2C)cs1,8.67,,,,,724.41,3,9,6,207.5834,130.7,8.8776
CN=C(O)OCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCN2)c1,1.67,0.916,,,,305.17,2,5,7,83.5445,75.97,1.8763
CN=c1[nH]c(=Nc2ccc(-n3cnc(C)n3)c(OC)c2)[nH]c2c1CC[C@H]2c1ccc(F)cc1,4.38,0.006,,,,445.2,2,6,4,121.0654,96.24,3.22062
CN=c1[nH]c(=Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)[nH]c2c1CC[C@H]2c1ccccc1,5.19,0.001,,,,446.16,2,5,4,123.5854,83.35,4.0315
CN=c1[nH]c(Cc2ccccc2)nc2c1CCNC[C@@H]2C,,0.53,,,,282.18,2,3,2,84.3114,53.07,1.7802
CN=c1[nH]c2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2([S@](C)(=N)=O)CC2)n1,2.75,0.043,,,,441.19,2,8,4,120.0278,112.25,2.16987
CN=c1[nH]c2ccccc2n1-c1nc(N2CCOC[C@H]2C)cc(C2(S(C)(=O)=O)CC2)n1,2.12,0.022,,,,442.18,1,8,4,118.0855,105.47,1.5379
CN=c1[nH]oc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(C)ccc12,4.01,0.08,,,,389.19,1,6,2,112.9477,79.54,3.43512
CN=C1C=CC(=C(C2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)N(C)C)C=C1,4.52,,,,,357.22,0,3,4,119.199,18.84,4.8173
CN=c1cc(-c2cccc(Cl)c2Cl)[nH]c(=N)[nH]1,3.07,0.08,,,,268.03,3,2,1,67.9411,67.79,2.32657
CN=c1ccn2ncc(C(=O)Nc3cc(C)nn3-c3cccc(Cl)c3)c2[nH]1,3.17,0.016,,,,381.11,2,6,3,102.2939,92.37,2.59272
CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O,2.95,0.048,3.89,9.897327,,299.08,1,3,1,83.0365,48.19,1.8492
CN=C1N[C@@H]2[C@H](F)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1,0.37,0.97,,,,256.05,2,4,1,53.4415,53.85,0.3662
CN=C1N[C@@H]2[C@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1,-0.91,0.84,,,,236.06,3,5,1,54.5233,74.08,-0.9066
CN=C1N[C@H]2[C@H](O[C@H](C(F)F)[C@@H](O)[C@@H]2O)S1,-0.61,0.77,,,,254.05,3,5,1,54.5523,74.08,-0.611
CN=C1N[C@H]2[C@H](O[C@H](CF)[C@@H](O)[C@@H]2O)S1,-0.91,0.96,,,,236.06,3,5,1,54.5233,74.08,-0.9066
CN=c1nc(-c2cc3c4c(c2)Oc2ccccc2N=C4NN3)cc[nH]1,3.91,0.01,,,,330.12,3,6,1,94.9821,86.69,2.7213
CN=c1nc(-c2ccccc2)c2ccccc2[nH]1,3.34,0.009,,,,235.11,1,2,1,73.0167,41.04,2.7604
CN=c1nc(-c2cccnc2Oc2ccc(F)c(C(O)=Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)nc[nH]1,5.57,0.078,,,,598.24,2,8,10,154.2855,115.12,5.3716
CN=c1nc(-c2cnn3ncccc23)cc[nH]1,1.23,0.14,,,,226.1,1,5,1,62.0557,71.23,0.6499
CN=c1nc(N2CC[C@H](N=C(O)Nc3cc(OC)cc(OC)c3)C2)cc[nH]1,1.94,0.019,,,,372.19,3,6,5,103.9252,107.36,1.5622
CN=c1nc(N2CC[C@H](N=C(O)Nc3ccc(OC(F)(F)F)cc3)C2)cc[nH]1,2.82,0.023,,,,396.15,3,5,4,97.5042,98.13,2.4436
CN=c1nc(N2CC[C@H](N=C(O)Nc3ccc(OC(F)F)cc3)C2)cc[nH]1,2.52,0.062,,,,378.16,3,5,5,97.4532,98.13,2.1464
CN=c1nc(N2CC[C@H](N=C(O)Nc3ccc(OC)cc3)C2)cc[nH]1,1.93,0.2,,,,342.18,3,5,4,97.3732,98.13,1.5536
CN=c1nc(N2CC[C@H](NC(O)=Nc3ccc(C)c(Cl)c3)C2)cc[nH]1,2.88,0.007,,,,360.15,3,4,3,99.7412,88.9,2.31602
CN=c1nc(N2CC[C@H](NC(O)=Nc3ccc(Cl)c(C(F)(F)F)c3)C2)cc[nH]1,3.59,0.002,,,,414.12,3,4,3,100.0062,88.9,3.0264
CN=c1nc(N2CC[C@H](NC(O)=Nc3ccc(CN(C)C)c(C(F)(F)F)c3)C2)cc[nH]1,3,0.057,,,,437.22,3,5,5,112.3872,92.14,2.4346
CN=c1nc(N2CC[C@H](NC(O)=Nc3ccc(CN4CCC4)c(C(F)(F)F)c3)C2)cc[nH]1,3.14,0.137,,,,449.22,3,5,5,114.8902,92.14,2.5787
CN=c1nc(N2CC[C@H](NC(O)=Nc3ccc(CN4CCCC4)c(C(F)(F)F)c3)C2)cc[nH]1,3.53,0.135,,,,463.23,3,5,5,119.5072,92.14,2.9688
CN=c1nc(N2CC[C@H](NC(O)=Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)C2)cc[nH]1,2.68,0.124,,,,492.26,3,6,5,127.7702,95.38,2.1204
CN=c1nc(N2CC[C@H](NC(O)=Nc3ccc(CN4CCOCC4)c(C(F)(F)F)c3)C2)cc[nH]1,2.77,0.048,,,,479.23,3,6,5,121.0922,101.37,2.2052
CN=c1nc(N2CC[C@H](NC(O)=Nc3cccc(C#N)c3)C2)cc[nH]1,1.79,0.056,,,,337.17,3,5,3,94.7092,112.69,1.22588
CN=c1nc(N2CC[C@H](NC(O)=Nc3cccc(OC)c3)C2)cc[nH]1,1.93,0.033,,,,342.18,3,5,4,96.5462,98.13,1.3628
CN=c1nc[nH]n1-c1noc2c(F)c3c(cc12)CC1(C(O)=NC(=O)N=C1O)[C@H]1[C@H](C)O[C@H](C)CN31,0.48,0.08,,,,484.16,3,8,1,119.7303,166.72,1.5825
CN=c1nc2c(OC3CCOCC3)cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc2c(C)[nH]1,4.69,0.0454,,,,571.17,2,8,7,143.7362,127.79,4.10922
CN=c1nc2ccc(-c3cc(C(O)=Nc4cccc(C(F)(F)F)c4)ccc3C)cc2c[nH]1,5.92,0.038,,,,436.15,2,3,3,118.0235,73.63,5.72392
CN1[C@@H](CCC[C@@H]1CC(=O)C2=CC=CC=C2)C[C@@H](C3=CC=CC=C3)O,3.83,,,,,337.2,1,3,6,100.5983,40.54,4.236
CN1[C@@H](CCC1=O)C2=CN=CC=C2,0.07,9.76E-07,0,,,176.09,0,2,1,48.982,33.2,1.3749
CN1[C@@H]2CC[C@H]1CC(C2)NC(=O)N3C4=CC=CC=C4NC3=O,2.51,,,,,300.16,2,4,1,84.0834,70.13,1.5125
CN1[C@@H]2CC[C@H]1CC(C2)O,0.52,,,,,141.12,1,2,0,39.8138,23.47,0.6039
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CC(=CC(=C3)Cl)Cl,3.22,,,,,313.06,0,3,2,79.4725,29.54,3.7754
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43,2.73,0.29,,,,284.15,1,3,2,81.3092,45.33,2.9499
CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)C3=CNC4=CC=CC=C43.CI,3.01,,,,,426.08,1,3,2,101.2532,45.33,4.0011
CN1[C@@H]2CC[C@H]1CC(C2)OC3C4=CC=CC=C4CCC5=CC=CC=C35.C(C(=O)O)C(CC(=O)O)(C(=O)O)O,4.02,,,,,525.24,4,6,7,137.9062,144.6,3.2679
CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O,2.61,,,,,289.13,1,4,3,75.9613,66.84,1.7793
CN1[C@H]2CC[C@@H]1Cc1sc(NC(=O)Nc3ccc(Cl)cc3)c(C(N)=O)c12.Cl,3.84,0.11,,,,426.07,3,4,3,111.4083,87.46,4.2576
CN1C(=C(C(=N1)Cl)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC)OC,-0.02,0.009462,0,,,434.04,2,11,6,94.0337,163.63,0.1777
CN1C(=C(C(=O)N(C1=O)C)N=O)N,-0.18,,,,,184.06,1,7,1,46.7914,99.45,-0.9359
CN1C(=C(C=N1)Cl)C2=C(SC(=C2)C(=O)N[C@@H](CC3=CC(=CC=C3)F)CN)Cl,3.89,,7.08,18.013644,,426.05,2,5,6,106.9536,72.94,3.8943
CN1C(=C(C2=C(S1(=O)=O)C=CS2)O)C(=O)NC3=CC=CC=N3,2.43,0.009,1.869,4.7552967,,337.02,2,6,2,81.6833,99.6,1.6425
CN1C(=C(C2=CC=CC=C2S1(=O)=O)O)C(=O)NC3=CC=CC=N3,2.52,0.0085,,,,331.06,2,5,2,83.8063,99.6,1.581
CN1C(=C2C(=NC=N2)N(C1=O)C)[O-].C[N+](C)(C)CCO,-0.77,0.44,,,0.008553508,283.16,1,7,2,72.2972,96,-1.6229
CN1C(=CC(=[N+]1C)C2=CC=CC=C2)C3=CC=CC=C3.COS(=O)(=O)[O-],2.64,0.8513,0,,,360.11,0,5,3,94.1672,75.24,2.2766
CN1C(=CC(=O)N(C1=O)C)NCCN(CCCC2=CC=C(C=C2)[N+](=O)[O-])CCO.Cl,1.47,0.09,,,,441.18,2,9,11,117.6049,122.64,0.753
CN1C(=CN=C1COC(=O)N)[N+](=O)[O-],-0.38,,,,,200.05,1,6,3,44.2348,113.28,-0.0764
CN1C(=CN=C1COC2=CC=C(C=C2)SC)[N+](=O)[O-],2.38,0.02,,,,279.07,0,6,5,72.4174,70.19,2.6292
CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O,2.54,,2,5.0886,,447.13,2,7,3,117.4734,109,2.54395
CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3,1.63,0.96,11,27.9873,,359.23,2,7,9,101.0975,75.44,2.1743
CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C,1.85,0.613,6.361,16.1842923,,252.16,0,6,2,70.187,60.13,0.5132
CN1C(=NC=N1)[C@@H]2[C@H](NC3=CC(=CC4=C3C2=NNC4=O)F)C5=CC=C(C=C5)F,2.11,0.26,,,2.215247714,380.12,2,6,2,97.9314,88.49,2.6285
Cn1c(=Nc2c(F)cccc2Cl)[nH]c2cc(C(O)=Nc3ccc(C(F)(F)F)cn3)c3c(c21)CC(C)(C)O3,6.49,0.0015,,,,533.12,2,5,3,130.3785,87.79,6.2949
Cn1c(=Nc2c(F)cccc2Cl)[nH]c2cc(C(O)=Nc3cccc(C(F)(F)F)c3)c3c(c21)CC(C)(C)O3,7.09,0.0029,,,,532.13,2,4,3,132.5835,74.9,6.8999
Cn1c(=NCCc2ccc(-c3ccc(F)cc3)cc2)[nH]c2cc(Cl)ccc2c1=O,5.05,0.001,,,,407.12,1,3,4,114.5197,50.15,4.4695
Cn1c(=NCCc2ccc(-c3ccc(F)cc3)cc2)[nH]c2cc(N)ccc2c1=O,3.98,0.002,,,,388.17,2,4,4,113.9221,76.17,3.3983
Cn1c(=NCCc2ccc(Oc3ccc(Cl)cc3)cc2)[nH]c2cc(Cl)ccc2c1=O,5.69,0.001,,,,439.09,1,4,5,120.6517,59.38,5.1091
CN1C(=NN(C1=O)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2OC(F)(F)F)OC.[Na+],2.34,,,,,418.02,0,9,4,78.4838,123.59,-1.7763
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)C4SC(=C(C(=O)N)C(=O)O)S4)OC)SC2)C(=O)O,-0.24,0.15,,,1.266296688,575,4,14,9,127.9847,219.93,-1.3975
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@](C3=O)(NC(=O)CSC[C@H](C(=O)[O-])N)OC)SC2)C(=O)O.[Na+],-0.44,,,,,541.05,3,14,11,115.4659,205.69,-6.1707
CN1C(=NN=N1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)[C@@H](C4=CC=CC=C4)OC=O)SC2)C(=O)[O-].[Na+],0.05,,,,,512.05,1,12,9,112.9097,159.44,-4.3756
CN1C(=NNC1=O)CN2C=CC(=C(C2=O)OC3=CC(=CC(=C3)C#N)Cl)C(F)(F)F,2.23,0.24,,,2.141509681,425.05,1,7,4,94.8757,105.7,2.65458
Cn1c(=O)c(C(O)=NCCO)c(O)c2ncc(Cc3ccc(F)cc3)cc21,1.09,0.01,,,,371.13,3,6,5,98.9734,107.94,1.6659
Cn1c(=O)c(-c2cc(C(O)=NC3CC3)ccc2Cl)cc2cnn(-c3c(F)cccc3F)c21,4.22,0.038,,,,454.1,1,5,4,118.8608,72.41,4.7898
CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N,-1.01,,,,,405.18,4,6,6,97.8585,170.59,-2.1464
CN1C(=O)C=C(N(C1=O)CC2=CC=CC=C2C#N)N3CCC[C@H](C3)N,1.16,0.8,,,0.478934456,339.17,1,7,3,95.6244,97.05,0.39448
CN1C(=O)C=C(S1)Cl,-0.05,,,,,148.97,0,3,0,34.57,22,1.1002
CN1C(=O)C2=C(C1=O)C=C(C=C2)[N+](=O)[O-],0.84,,,,,206.03,0,4,1,49.5204,80.52,0.8206
CN1C(=O)C2=C(N=CN2)N=C1N,-0.97,,,,,165.07,2,5,0,43.5421,89.59,-0.7612
CN1C(=O)C2=CC=CC=C2C1=O,1.31,,,,,161.05,0,2,0,42.866,37.38,0.9124
CN1C(=O)c2c3c(c(O)c(=O)n2[C@]12CC[C@@H]1C[C@@]12CO)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3,2.08,0.02,,,,487.13,2,6,3,119.1486,103.08,2.0757
CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,2.12,0.21,27,68.6961,1.412818236,300.07,0,2,1,83.067,40.62,3.3712
CN1C(=O)CC(C1=O)C2=CC=CC=C2,0.88,,,,,189.08,0,2,1,51.577,37.38,1.1589
Cn1c(=O)cc(Nc2cc(C(O)=NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c21,4.15,0.06,,,,451.12,2,6,5,123.1915,84.44,4.7273
Cn1c(=O)cc(Nc2cc(C(O)=NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3F)c21,4.29,0.04,,,,469.11,2,6,5,123.1495,84.44,4.8664
CN1C(=O)CC[C@H]1C(O)=NCc1cccc(C(F)(F)F)c1Cl,2.6,0.4,,,,334.07,1,2,3,76.0138,52.9,3.4361
CN1C(=O)CCC(=N1)C(=O)N,-1,,,,,155.07,1,3,1,38.6334,75.76,-0.9201
CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3,2.16,,,,,295.1,0,4,2,83.4544,75.81,2.4086
CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F,2.06,0.25,1.09,2.773287,3.066900335,313.09,0,4,2,83.4124,75.81,2.5477
CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,2.91,0.013,2.181,5.5491183,8.412336142,284.07,0,2,1,81.81,32.67,3.1538
CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O,0.56,,0.1,0.25443,,436.18,1,9,3,114.8374,126.07,0.55598
CN1C(=O)COC2=C(C=C(C=C21)Cl)C(=O)NC3CN4CCC3CC4,1.9,,,,,349.12,1,4,2,90.7752,61.88,1.5192
Cn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)c(F)cc3ncc21,4.7,,4,10.1772,,519.26,0,8,7,145.162,74.41,4.6956
CN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)[C@]12C(=O)N(CC(=O)O)c1ccc(Cl)cc12,2.85,0.02,,,,465.03,1,4,4,108.2378,98.23,2.8532
CN1C(=O)N2C=NC(=C2N=N1)C(=O)N,-0.6,0.85,,,1.039169785,194.06,1,7,1,44.5409,108.17,-2.0781
Cn1c(=O)oc2ccc(-c3ccc(C[C@@H](C#N)N=C(O)[C@@H]4CNCCCO4)cc3)cc21,1.73,0.13,,,,420.18,2,7,5,117.2865,112.78,2.56818
Cn1c(=O)sc2ccc(-c3ccc(C[C@@H](C#N)N=C(O)[C@@H]4CNCCCO4)cc3)cc21,2.2,0.07,,,,436.16,2,7,5,122.8975,99.64,3.03668
CN1C(=S)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,3.17,,,,,300.05,0,2,1,89.401,15.6,3.9546
CN1C(=S)N=NN1,-0.04,,,,,116.02,1,4,0,26.1877,46.5,-0.12731
CN1C(C(=O)C2=C(S1(=O)=O)C=C(S2)Cl)C(=O)NC3=CC=CC=N3,2.62,,,,,370.98,1,6,2,85.263,96.44,1.6206
Cn1c(C(C)(C)C)nc(C(O)=NCc2ccc(F)cc2C(O)=NCC(F)(F)F)c(O)c1=O,2.14,0.01,,,,458.16,3,6,5,109.2004,120.3,3.2942
CN1C(C(N(C1=O)C)O)O,-0.99,,,,,146.07,2,3,0,32.9356,64.01,-1.3796
CN1C(CC2=CC(=NNC(=O)N)C(=O)C=C21)S(=O)(=O)[O-].[Na+],-0.69,,,,,322.03,2,7,2,67.1923,144.99,-4.3855
CN1C(CNC2=C1C(=O)N=C(N2)N)CNC3=CC=C(C=C3)C(=O)NC(CCC(=O)[O-])C(=O)[O-].[Na+].[Na+],-0.22,,,,,503.15,5,11,9,115.3847,208.43,-8.9191
Cn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(N=C(O)c3cnn4cccnc34)cc21,1.91,0.12,,,,490.24,2,10,5,137.5816,116.54,2.2976
CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CCl,1.42,,,,,358.96,2,5,2,75.9047,109.57,0.5983
Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(O)=Nc3cc(F)cc(C(F)(F)F)c3)c3c(c21)OCCO3,6.29,0.0129,,,,538.08,2,6,4,126.6245,80.9,6.6748
CN1C(O)=N[C@H]2[C@@H]3NC(=O)c4cc(Cl)c(Br)n4[C@@H]3C[C@]21O,0.67,0.535,,,,373.98,3,5,0,78.6148,90.09,0.8774
CN1C(O)=N[C@H]2[C@@H]3NC(=O)c4ccc(Br)n4[C@@H]3C[C@]21O,0.02,0.761,,,,340.02,3,5,0,73.6048,90.09,0.224
CN1C(S(=O)(=O)CCC1=O)C2=CC=C(C=C2)Cl,3.51,,,,,273.02,0,3,1,65.3668,54.45,1.6155
Cn1c(S(C)=O)nc(-c2ccc(F)cc2)c1-c1cc[nH]c(=N)c1,2.61,0.5,,,,330.1,2,4,3,86.5758,74.53,2.43817
CN1C[C@@H](C[C@]2([C@H]1CC3=CN(C4=CC=CC2=C34)C)OC)COC(=O)C5=CC(=CN=C5)Br,3.38,,,,,483.12,0,6,4,122.0545,56.59,3.9109
CN1C[C@@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)CNC(=O)OCC5=CC=CC=C5,2.76,,,,,403.23,1,4,4,118.5187,46.5,4.0647
CN1C[C@@H]2[C@@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24,4.21,0.05,,,,285.09,0,2,0,80.947,12.47,4.2585
CN1C[C@@H]2C[C@H]1CN2C3=C(C=C4C(=C3)N(C=C(C4=O)C(=O)O)C5CC5)F,0.6,,,,,357.15,1,5,3,95.5653,65.78,2.0664
CN1C[C@H](C[C@H]2[C@H]1CC3=CN(C4=CC=CC2=C34)C)NS(=O)(=O)N(C)C,2.09,,,,,362.18,1,4,3,99.9295,57.58,1.2867
CN1C[C@H](O)C[C@H]1c1nc(C(O)=NCc2ccc(F)cc2)c(O)c(=O)n1C,0.29,0.28,,,,376.15,3,7,4,96.4074,111.18,0.8673
CN1C[C@H](OCc2ccccc2)C[C@H]1c1nc(C(O)=NCc2ccc(F)cc2)c(O)c(=O)n1C,2.52,0.05,,,,466.2,2,7,7,125.4196,100.18,3.0918
CN1C=C(C(=O)C(=C1)C2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3,3.05,0.1378,5.594,14.2328142,,329.1,0,2,2,87.557,22,4.7381
CN1C=C(C(=O)C2=C1C=C(C=C2)F)S(=O)C,2.92,,,,,239.04,0,3,1,61.4794,39.07,1.415
CN1C=C(C=C1C(=O)NC2=CN(C(=C2)C(=O)NC3=CN(C(=C3)C(=O)NCCC(=N)N)C)C)NC=O,1.68,,,,,481.22,6,8,10,130.6964,181.06,0.83087
CN1C=C(C2=CC=CC=C21)C(=O)[C@@H]3CCC4=C(C3)NC=N4.Cl,2.69,,,,,315.11,1,3,2,88.6002,50.68,3.311
CN1C=C(C2=CC=CC=C21)C3=C(C(=O)NC3=O)C4=CN(C5=CC=CC=C54)C6CCN(CC6)CC7=CC=CC=N7,4.66,,6,15.2658,,515.23,1,6,5,152.6057,72.16,4.9323
CN1C=C[N+](=C1)C.COP(=O)([O-])OC,-4.38,,,,,222.08,0,5,2,48.2135,67.4,-0.4028
CN1C=CC(=C(C1=O)C#N)OC,-0.572548,,,,,164.06,0,4,1,42.95,55.02,0.26558
CN1C=CC2=CC3=C(CCN3C(=O)NC4=CN=CC=C4)C=C21.Cl,2.08,,,,,328.11,1,3,1,94.4727,50.16,3.5897
CN1C=CN=C1,-0.06,,,,,82.05,0,2,0,23.208,17.82,0.4201
CN1C=CNC1=S,-0.34,1,0,,0.504292836,114.03,1,2,0,30.5977,20.72,1.08269
CN1C=NC(=C1SC2=NC=NC3=C2NC=N3)[N+](=O)[O-],0.1,0.32,0,,,277.04,1,8,3,65.6691,115.42,1.1458
CN1C=NC=C1[C@@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N,5.09,0.006,,,,488.12,1,5,4,138.3644,65.84,5.4964
CN1C=NC2=C1C(=O)N(C(=O)N2)C,-0.22,,,,,180.06,1,5,0,46.5757,72.68,-1.0397
CN1C=NC2=C1C(=O)NC(=O)N2C,-0.77,0.955,396,1007.5428,,180.06,1,5,0,46.5757,72.68,-1.0397
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO,2.05,0.016,,,98.9996403,456,3,6,6,103.6107,88.41,3.5256
CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)F)C(=O)NOCCO,3.81,0.03,,,72.51398462,440.03,3,6,6,98.5587,88.41,3.0113
CN1C=NC2=C1C=CC(=C2C3=CC=C(C=C3)C4(CCC4)N)C5=CC=CC=C5,,,3.31,8.421633,,353.19,1,3,3,111.3024,43.84,5.2452
CN1C=NC2=C1NC(=NC2=O)N,-0.53,,,,,165.07,2,5,0,43.5421,89.59,-0.7612
CN1C=NC2=NC=NC(=C21)N,0.34,,,,,149.07,1,5,0,40.7164,69.62,-0.0545
CN1C2=C(C(=C(C1=O)F)NC3=C(C=C(C=C3)I)F)C(=O)N(C=N2)C[C@H](CO)O,0.77,0.027,1.985,5.0504355,,504.01,3,8,5,106.6943,109.38,1.0748
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)O,-0.42,,,,,238.07,1,7,2,57.8508,99.12,-1.4817
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O.C1=CC(=CN=C1)C(=O)O,-0.63,,,,,434.19,3,11,7,112.0009,155.71,-1.5015
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CO)O,-1.1,0.6,,,,254.1,2,8,3,63.3076,102.28,-2.2131
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3OCCO3,-0.76,0.52,,,8.585856413,266.1,0,8,2,65.907,80.28,-1.1934
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCO,-0.62,,,,,224.09,1,7,2,57.3008,82.05,-1.574
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)Br,-0.1,,,,,257.98,1,5,0,54.2757,72.68,-0.2772
CN1C2=C(C(=O)N(C1=O)C)NC=N2,-0.02,0.61,0.7788,1.98150084,0.388352037,180.06,1,5,0,46.5757,72.68,-1.0397
CN1C2=C(C(=O)N(C1=O)C)NC=N2.CN1C2=C(C(=O)N(C1=O)C)NC=N2.C(CN)N,-3.03,0.4,,,0.582528055,420.2,4,12,1,111.2602,197.4,-3.1756
CN1C2=C(C=C(C=C2)C(=O)N(CCC(=O)O)C3=CC=CC=N3)N=C1CNC4=CC=C(C=C4)C(=N)N,1.99,0.65,,,,471.2,4,7,9,133.6651,150.22,2.98597
CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3,2.19,0.017,2.336,5.9434848,9.409157346,300.07,1,3,1,82.9498,52.9,2.4722
CN1C2=C(C=C(C=C2)N(CCCl)CCCl)N=C1CCCC(=O)O,3.94,0.05,,,134.3457944,357.1,1,4,9,94.9408,58.36,3.2646
CN1C2=C(C=C(C=C2)S(=O)(=O)N)C(=O)S1,,,27.54,70.070022,,244,1,5,1,58.4392,82.16,0.2474
CN1C2=C(C3=C(C=C2)N=CC=C3)N=C1N,1.47,,,,,198.09,1,4,0,60.4274,56.73,1.7037
CN1C2=CC=CC=C2C(=C(C1=O)C(=O)N(C)C3=CC=CC=C3)O,2.11,,,,,308.12,1,4,2,90.0293,62.54,2.5207
CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5,2.86,,,,,408.16,2,3,3,121.4859,77.56,3.7378
CN1C2=CC=CC=C2C(=NNC(=S)N)C1=O,1.15,,,,,234.06,2,3,1,66.3101,70.72,0.2003
CN1C2=CC=CC=C2C(=O)N(C3=CC=CC=C31)CCN(C)C.Cl,2.5,,,,,331.15,0,3,3,98.4255,26.79,3.3981
CN1C2=CC=CC=C2NC1=S,1.26514,,,,,164.04,1,2,0,48.1037,20.72,2.23589
CN1C2=NC(=NC=C2CN(C1=O)C3=CC=CC=C3Br)NC4=CC5=C(C=C4)OC(CO5)CO,2.88,,,,,497.07,2,7,4,122.8775,100.05,3.6912
CN1C2=NC=NC3=C2C(=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C(=N1)N,-0.32,,,,,320.12,4,10,2,79.6648,142.25,-1.8871
Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1ccc(Cl)cc1)N2,2.74,0.007,,,,440.05,1,6,1,92.3237,68.39,2.9296
Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(c1cccc([N+](=O)[O-])c1)=N2,2.18,0.005,,,,451.07,1,8,2,93.1411,111.53,1.9936
CN1C2CCC1CC(C2)OC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl,4.07,,,,,341.15,0,2,4,98.417,12.47,5.0712
CN1CC(=O)N=C1N,-1.76,,,,,113.06,1,3,0,29.2594,58.69,-1.2269
CN1CC(=O)N=C1NC(=O)NC2=CC(=CC=C2)Cl,0.65,,,,,266.06,2,3,1,68.6784,73.8,1.2895
CN1CC(=O)N2[C@@H](C1=O)CC3=C([C@H]2C4=CC5=C(C=C4)OCO5)NC6=CC=CC=C36,2.12,0.06,,,4.207470135,389.14,1,4,1,104.6817,74.87,2.2113
CN1CC(C(O)=N[C@@H](CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1,3.76,0.085,,,,453.22,2,6,11,121.692,107.61,4.5964
Cn1cc(C(O)=N[C@@H]2CCc3cc(-c4noc(C(F)F)n4)ccc32)cn1,2.83,0.057,,,,359.12,1,6,4,88.1268,89.33,3.3998
Cn1cc(C(O)=N[C@@H]2CCc3cc(-c4noc(C5CC5)n4)ccc32)cn1,2.76,0.056,,,,349.15,1,6,4,95.1448,89.33,3.3396
Cn1cc(C(O)=NC[C@@H](O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c(C(F)(F)F)cc1=O,3.35,0.07,,,,521.11,2,6,7,123.2766,87.29,3.9198
CN1CC(C2=CC(=NNC(=O)N)C(=O)C=C21)O,0.43,,,,,236.09,3,5,1,59.9639,108.02,-1.29
Cn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(F)c(C(O)=NS(=O)(=O)C3CC3)cc21,4.23,0.0025,,,,440.08,1,3,4,104.4226,71.66,4.8
Cn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(F)c(C(O)=NS(C)(=O)=O)cc21,3.69,0.002,,,,414.07,1,3,3,97.3246,71.66,4.2674
Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(O)=NS(=O)(=O)C3CC3)cc21,4.09,0.002,,,,422.09,1,3,4,104.4646,71.66,4.6609
Cn1cc(-c2ccc(C(F)F)cc2)c2cc(F)c(C(O)=NS(=O)(=O)C3CC3)cc21,4.14,0.003,,,,422.09,1,3,5,104.3776,71.66,4.7188
Cn1cc(-c2ccc(C(O)=N[C@@H]3CCN(c4ncc(Cl)c5c(=N)[nH]oc45)C3)c(Cl)c2)ccc1=O,3.49,0.004,,,,498.1,3,7,4,131.1372,123.5,3.89137
Cn1cc(-c2ccc(C(O)=N[C@@H]3CCN(c4ncc(Cl)c5c(=N)[nH]oc45)C3)c(Cl)c2)cnc1=O,2.88,0.017,,,,499.09,3,8,4,128.9322,136.39,3.28637
Cn1cc(-c2ccc(-c3ccc(C4=NC5(CC5)C(=O)N4C[C@@H]4CCN(C(=O)C5CC5)C4)cc3)cc2)cn1,4.13,0.059,,,,493.25,0,5,6,141.706,70.8,4.134
Cn1cc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cn2)cn1,2.99,0.04,,,,444.23,2,7,5,125.688,97.86,2.9929
Cn1cc(-c2ccc(N3CCC([C@H]4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1,4.91,0.003,,,,413.2,0,5,3,119.341,38.88,4.9091
Cn1cc(-c2ccc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)c(C(=N)O)n2)cn1,2.7,,21,53.4303,,489.16,2,7,7,118.3385,113.56,3.48647
Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(=N)O)c2)cn1,3.7,,14,35.6202,,502.18,2,6,7,125.1605,100.67,4.48157
Cn1cc(-c2ccc3c(c2)C(O)=Nc2cccc(n2)-c2nncn2CCCCO3)cn1,3.17,0.0017,,,,415.18,1,8,1,115.4518,103.24,3.5495
CN1CC(c2ccccc2)n2nc(C(O)=NCc3ccc(F)cc3)c(O)c2C1=O,2.33,0.989,,,,394.14,2,5,4,104.7031,90.95,2.9076
Cn1cc(CNc2cc(OC[C@H]3C[C@@H]3c3ccccn3)nc3ccnn23)cn1,2.65,0.07,,,,375.18,1,8,7,104.1017,82.16,2.6524
CN1CC(F)(F)C[C@H]1c1nc(C(O)=NCc2ccc(F)cc2)c(O)c(=O)n1C,1.57,0.12,,,,396.14,2,6,4,95.3476,90.95,2.1417
Cn1cc(N=C(O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(C(F)(F)F)n1,4.46,0.063,,,,445.17,2,5,5,111.736,96.16,5.1063
Cn1cc(N=C(O)c2cnn3ccc(=N)[nH]c23)c(-c2cc(Cl)ccc2Cl)n1,3.27,0.015,,,,401.06,3,6,3,102.8872,107.35,3.48547
Cn1cc(N=C(O)c2cnn3ccc(=N)[nH]c23)c(-c2cccc(Cl)c2)n1,2.62,0.011,,,,367.09,3,6,3,97.8772,107.35,2.83207
Cn1cc(N=C(O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1,3.04,0.006,,,,352.08,1,6,3,95.4668,80.6,3.4195
Cn1cc(Nc2nccc(N3C[C@H]4CC[C@H](C3)N4C(=O)[C@@H]3CC3(F)F)n2)cn1,1.79,0.61,,,,389.18,1,7,4,97.4457,79.18,1.7885
Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1,4.06,0.005,,,,586.14,0,8,5,137.7893,102.98,4.0621
CN1CC[C@@]23C=C[C@@H](C[C@@H]2OC4=C(C=CC(=C34)C1)OC)O,1.09,0.83,,,3.211521583,287.15,1,4,1,79.8028,41.93,1.8503
CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC.Br,-1.02436,,,,,351.12,0,2,1,91.691,12.47,3.9613
CN1CC[C@@H](N=C(O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1,3.39,0.091,,,,374.19,3,4,3,109.3302,100.33,3.59598
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O,0.26,0.67,,,,461.17,5,9,3,110.76,149.15,-0.8854
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3[C@H](CC4)O,1.39,,,,,287.15,2,4,0,77.6706,52.93,1.4221
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)O)O[C@H]3C(=O)CC4,1.57,0.86,,,1721.656977,285.14,1,4,0,76.6708,49.77,1.6303
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@@H](CC4)O,1.67,,,,,301.17,1,4,1,82.5578,41.93,1.7251
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4,1.96,0.64,,,236.5809407,299.15,0,4,1,81.558,38.77,1.9333
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4.CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3C(=O)CC4.O.OP(=O)(O)O.OP(=O)(O)O.OP(=O)(O)O,-1.15085,,,,,910.25,9,11,2,209.5185,342.32,0.2561
CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OCCN6CCOCC6)O[C@H]3[C@H](C=C4)O,1.08,0.78,,,0.877594628,398.22,1,6,4,108.6658,54.4,1.2035
CN1CC[C@]23[C@@H]4C(=CC=C2[C@H]1CC5=C3C(=C(C=C5)OC)O4)OC,2.52,,,,,311.15,0,4,2,87.002,30.93,2.4245
CN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)OC)O4)O,1.24,0.55,,,5.459993773,315.15,1,5,1,83.0178,59,1.0482
CN1CC[C@H](C[C@@H]1C2=NC3=CC=CC=C3N2)NC(=O)NC4=CC=C(C=C4)C#N,2.28,0.07,,,5.101260401,374.19,3,4,3,107.7981,96.84,3.39158
CN1CC[C@H](c2c(O)cc(O)c3c(=O)cc(/C=C/c4c(Cl)cccc4Cl)oc23)[C@H](O)C1,4.46,0.033,,,,461.08,3,6,3,122.0654,94.14,4.4614
CN1CC[C@H](S(=O)(=O)c2c(Cl)ccc(NC(O)=Nc3cccc(Cl)c3Cl)c2O)C1,4.47,0.00021,,,,477.01,3,5,4,116.0131,102.23,4.4878
CN1CC2(CCN(c3ncc(-c4ccc5c(N=c6cncc[nH]6)ccnc5c4)cn3)C2)C1,3.37,0.52,,,,424.21,1,7,3,123.3397,86.19,2.7892
Cn1ccc([C@H]2C[C@@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)c(F)cc32)n1,3.99,0.051,,,,540.16,1,8,5,123.5275,102.24,3.9892
CN1CCC(=C2C3=C(C(=O)CC4=CC=CC=C42)SC=C3)CC1,3.55,,,,,309.12,0,3,0,91.5485,20.31,4.0144
CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1,4.36,,,,,295.14,0,2,0,90.922,3.24,4.3742
CN1CCC(=C2C3=CC=CC=C3C=CC4=CC=CC=C42)CC1,4.69,,,,,287.17,0,1,0,94.565,3.24,4.6979
CN1CCC(=C2C3=CC=CC=C3CCC4=C2N=CC=C4)CC1,3.59,,,,,290.18,0,2,0,90.84,16.13,3.7077
CN1CCC(=C2C3=CC=CC=C3SC4=CC=CC=C42)CC1.C(=C\C(=O)O)\C(=O)O,4.49,,,,,409.13,2,4,2,114.1716,77.84,4.3905
CN1CCC(C(C1)C(=O)C2=CC=C(C=C2)F)(C3=CC=C(C=C3)F)O,2.97,,,,,331.14,1,3,3,86.6313,40.54,2.987
CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42.Cl,5.23,,,,,332.11,0,3,2,96.865,6.48,4.6628
Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCCC[C@H]4O)nc4c3ccn4C)cn2)n1,2.99,0.12,,,,444.23,2,7,5,125.688,97.86,2.9929
Cn1ccc(-c2ccc(Cc3cc(C(=O)N[C@@H]4CCOC[C@H]4O)nc4c3ccn4C)cc2)n1,2.44,0.02,,,,445.21,2,7,5,124.861,94.2,2.4442
CN1CCC(c2nnc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)[nH]c3=N[C@H](CO)c3ccccc3)o2)CC1,4.63,0.057,,,,555.26,3,10,7,151.3497,141.76,4.0523
CN1CCC(c2noc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)[nH]c3=N[C@H](CO)c3ccccc3)n2)CC1,4.63,0.02,,,,555.26,3,10,7,151.3497,141.76,4.0523
CN1CCC(CC1)C2=C(C(=NN2)C3=CC=C(C=C3)Cl)C4=NC=NC=C4,2.6,,9.087,23.1200541,,353.14,1,4,3,99.5317,57.7,3.9963
CN1CCC(CC1)COC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Br)F)OC,3.55,,,,,474.11,1,6,6,119.1887,59.51,5.0042
CN1CCC(CC1)COC2=CN=C(N=C2)C3=CC=CC(=C3)CN4C(=O)C=CC(=N4)C5=CC=CC(=C5)C#N,4.01,0.024333333,,,135.4628603,492.23,0,8,7,140.934,96.93,4.00788
CN1CCC(CC1)N(CC2=CC=CC=C2)C3=CC=CC=C3,4.25,,,,,280.19,0,2,4,89.586,6.48,3.7874
CN1CCC(CC1)N(CC2=CC=CS2)C3=CC=CC=C3,4.57,,,,,286.15,0,3,4,87.463,6.48,3.8489
CN1CCC(CC1)NC(=O)C2=CC(=C(C=C2)NC3=NC=C4C(=N3)N(CC(C(=O)N4C)(F)F)C5CCCC5)OC,2.74,,,,,543.28,2,8,6,144.2529,102.93,3.4135
CN1CCC(CC1)NC2=NC=C3C(=N2)C(=NC=N3)NC4=CC(=C(C=C4)F)Cl.Cl.Cl,2.51,,,,,459.09,2,7,4,118.4584,78.86,4.3056
CN1CCC(CC1)OC(=O)C(OC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)Cl,4.2,,,,,409.08,0,5,6,104.559,48,4.4147
CN1CCC(CC1)OC(C2=CC=CC=C2)C3=CC=CC=C3.Cl,3.47,,,,,317.15,0,2,4,93.579,12.47,4.3086
Cn1ccc(CCC[N+]23CCC(CC2)[C@@H](OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)n1,4.73,0.06,,,,438.31,0,4,7,125.8364,44.12,4.7318
CN1CCC(NC(=O)c2ccc(Oc3ccc(C#C[C@]4(O)CN5CCC4CC5)cc3)cc2)CC1,3.11,0.41,,,,459.25,2,5,4,131.935,65.04,3.1111
CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(O)=Nc3cccc(Cl)c3Cl)c2O)CC1,4.86,0.001,,,,491.02,3,5,4,120.6301,102.23,4.8779
CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(O)=Nc3cccc(F)c3Cl)c2O)CC1,4.35,0.0013,,,,475.05,3,5,4,115.5781,102.23,4.3636
CN1CCC[C@@H]1CC2=CNC3=C2C=C(C=C3)CCS(=O)(=O)C4=CC=CC=C4,3.54,0.15,,,,382.17,1,3,6,109.8535,53.17,3.821
CN1CCC=C(C1)C(=O)OC,0.35,,,,,155.09,0,3,1,42.213,29.54,0.4213
CN1CCC2(CC1)CN=C(O)c1cc(-c3ccnc(N=C(O)c4cccc(OC(F)(F)F)c4)c3)[nH]c12,3.93,0.027,,,,499.18,3,5,4,128.4163,106.33,4.8932
CN1CCC2(CCN(c3ncc(-c4ccc5c(N=c6cncc[nH]6)ccnc5c4)cn3)C2)C1,3.76,0.3,,,,438.23,1,7,3,127.9567,86.19,3.1793
CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.CN1CCC2=C(C1)C3=CC=CC=C3N2CC4=CC=CC=C4.C1=CC2=C(C=CC=C2S(=O)(=O)O)C(=C1)S(=O)(=O)O,4.45,,,,,840.3,2,8,6,238.6172,125.08,8.6882
CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)N(C)C,1.03,0.5,,,5.410977655,547.18,3,8,5,139.2486,136.63,1.2896
CN1CCC2=CC(=C(C=C2[C@@H]3[C@@H]1CCC4=CC=CC=C34)O)Cl,4.25,,,,,313.12,1,2,0,89.8448,23.47,3.9802
CN1CCC2=CC(=C(C=C2[C@H](C1)C3=CC=CC=C3)OC)OC.C(=C\C(=O)O)\C(=O)O,3.63,,,,,413.18,2,5,5,113.4436,96.3,3.0354
CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C6[C@@H](CC7=CC(=C(C=C7)O)O3)[N+](CCC6=CC(=C5O)OC)(C)C)OC.Cl.[Cl-],5.98,0.58,,,2.435469404,680.24,2,7,2,179.501,80.62,4.1268
CN1CCC2=CC3=C(C(=C2[C@@H]1[C@@H]4C5=C(C(=C(C=C5)OC)OC)C(=O)O4)OC)OCO3,2.6,,,,,413.15,0,8,4,105.8945,75.69,2.8818
CN1CCC2=CC3=C(C(=C2C1)OC)OCO3.Br,0.08,,,,,301.03,0,4,1,69.477,30.93,1.9897
CN1CCC2=CC3=C(C=C2C1O)OCO3.Cl,0.87,,,,,243.07,1,4,0,61.1068,41.93,1.3159
CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=CC=C(C=C5)OC6=C(C=CC(=C6)C[C@@H]7C8=CC(=C(C=C8CCN7C)OC)O4)OC)OCO3,5.55,,,,,606.27,0,8,2,170.701,61.86,6.8739
Cn1ccc2c(Cc3ccc(-c4nccs4)cc3)cc(C(=O)N[C@@H]3CCOC[C@H]3O)nc21,3.17,0.02,,,,448.16,2,7,5,123.767,89.27,3.1672
CN1CCc2c(cccc2C(O)=NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1,3.93,0.165,,,,446.3,1,4,5,136.5568,42.31,4.5042
CN1CCCC(=C(C2=CC=CS2)C3=CC=CS3)C1,4.1,,,,,275.08,0,3,2,81.391,3.24,4.3371
CN1CCCC(C1)CC2C3=CC=CC=C3SC4=CC=CC=C24.Cl,4.83,,,,,345.13,0,2,2,100.936,3.24,5.4368
CN1CCCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42,5.26,,,,,310.15,0,3,2,94.234,6.48,4.6311
CN1CCCC(C1)OC(=O)C(C2=CC=CC=C2)(C3=CC=CC=C3)O,2.65,,,,,325.17,1,4,4,92.4938,49.77,2.5599
CN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(-c4nc(=O)o[nH]4)cc32)C1,5.5,0.979,,,,541.31,1,6,7,157.1757,87.37,5.4995
CN1CCCC1c1nc(C(O)=NCc2ccc(F)cc2)c(O)c(=O)n1C,1.32,0.48,,,,360.16,2,6,4,95.0176,90.95,1.8965
CN1CCCC1c1nc(O)c(O)c(C(O)=NCc2ccc(F)cc2)n1,1.72,0.03,,,,346.14,3,6,4,89.2364,102.07,2.2984
CN1CCCc2c(O)nc(N3CCC4(CC3)C(=O)N(CCO)c3cc(F)cc(F)c34)nc21,1.31,0.022,,,,445.19,2,7,3,114.2096,93.03,1.7199
CN1CCCc2c(O)nc(N3CCC4(CC3)CN(CCO)c3cc(F)cc(F)c34)nc21,1.78,0.005,,,,431.21,2,7,3,114.0696,75.96,2.1933
CN1CCCCC1(C)c1nc(C(O)=NCc2ccc(F)cc2)c(O)c(=O)n1C,1.89,0.38,,,,388.19,2,6,4,104.2456,90.95,2.4607
CN1CCCCC1(C)c1nc(O)c(O)c(C(O)=NCc2ccc(F)cc2)n1,1.88,0.08,,,,374.18,3,6,4,98.4644,102.07,2.8626
CN1CCCCC1c1nc(C(O)=NCc2ccc(F)cc2)c(O)c(=O)n1C,1.71,0.453333333,,,,374.18,2,6,4,99.6346,90.95,2.2866
CN1CCCCC1c1nc(O)c(O)c(C(O)=NCc2ccc(F)cc2)n1,2.11,0.052,,,,360.16,3,6,4,93.8534,102.07,2.6885
CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)C,4.2,,,,,386.15,0,4,4,111.2314,23.55,4.9011
CN1CCCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1,3.37,0.25,,,,412.21,1,7,3,120.9067,86.19,2.7892
CN1CCCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl,4.52,,,,,314.15,0,2,3,93.424,6.48,4.0669
CN1CCCN=C1/C=C/C2=CC=CS2.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O,2.16,,,,,356.1,4,7,5,90.1872,130.66,0.3727
CN1CCCN=C1COC(=O)C(C2CCCCC2)(C3=CC=CC=C3)O.Cl,2.19,,,,,380.19,1,5,5,104.6698,62.13,3.1535
CN1CCN([C@H](C1)C2=CC=C(C=C2)F)CC3=CC(=CO3)C4=CC5=C(C=C4)NC(=O)O5.O.Cl,2.09,,,,,461.15,1,5,4,122.4465,97.12,3.606
CN1CCN(C(=O)C[C@H](N=C(O)/C=C/c2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc4nc(O)cc(O)c4c3)c(Cl)[nH]2)CC1,2.94,0.08,,,,662.17,4,11,8,172.3611,181.77,4.1937
CN1CCN(C(=O)c2cc(F)ccc2CN=C(O)c2nc(C(C)(C)C)n(C)c(=O)c2O)CC1,1.24,0.34,,,,459.23,2,7,4,122.5131,111.26,1.8149
CN1CCN(C(=O)c2cnccn2)C(C)(c2nc(O)c(O)c(C(O)=NCc3ccc(F)cc3)n2)C1,0.64,0.18,,,,481.19,3,9,5,122.5489,148.16,1.6247
CN1CCN(C(=O)c2cnccn2)C(c2nc(O)c(O)c(C(O)=NCc3ccc(F)cc3)n2)C1,0.46,0.1,,,,467.17,3,9,5,117.9379,148.16,1.4506
CN1CCN(C(O)=Nc2cccc(-c3ccc4c(c3)sc3c(=N)[nH]cnc34)c2)CC1,3.87,0.037,,,,418.16,3,5,2,121.5612,91.6,3.71697
CN1CCN(C)C(c2nc(C(O)=NCc3ccc(F)cc3)c(O)c(=O)n2C)C1,0.47,0.28,,,,389.19,2,7,4,103.2806,94.19,1.0481
CN1CCN(C[C@@H](N=C(O)C[C@H]2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1,3.8,0.03,,,,511.27,2,5,7,145.229,73.1,4.6359
CN1CCN(c2cc(Cl)c3[nH]c(Nc4ccc(Br)cn4)nc3c2)CC1,3.87,0.301,9,22.8987,,420.05,2,5,3,106.0334,60.08,3.8692
CN1CCN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc(O)c4c(n3)N(C)CCC4)CC2)CC1,1.56,0.004,,,,495.28,1,8,2,137.9328,79.28,1.9701
CN1CCN(c2ccc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3)cc2)CC1,4.19,0.09,,,,396.21,1,5,3,120.6997,60.41,3.6091
CN1CCN(c2ccc(Nc3ccc4c(N=c5cncc[nH]5)ccnc4c3)cc2)CC1,4.26,0.29,,,,411.22,2,6,4,124.9884,72.44,3.6857
CN1CCN(c2ccc3[nH]c(=N)n(CC(O)c4ccc(C(F)(F)F)cc4Cl)c3n2)CC1,3.17,0.234,,,,454.15,3,6,4,111.0622,84.17,3.00147
CN1CCN(C2CCN(C(=O)[C@H](CC(=O)N3CCC(N4CCc5ccccc5N=C4O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1,4.81,0.1,,,,717.34,2,7,7,187.5272,108.95,4.823
CN1CCN(c2nc(C(O)=NCc3ccc(F)cc3)c(O)c3ncccc23)CC1,2.16,0.021,,,,395.18,2,6,4,110.1826,85.08,2.7311
CN1CCN(c2ncc(-c3ccc4c(N[C@@H]5CCCC[C@H]5O)ccnc4c3)cn2)CC1,3.16,0.37,,,,418.25,2,7,4,124.3645,77.41,3.159
CN1CCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1,2.98,0.13,,,,398.2,1,7,3,116.2897,86.19,2.3991
CN1CCN(c2ncc(Nc3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1,3.05,0.12,,,,413.21,2,8,4,120.5784,98.22,2.4757
CN1CCN(CC(O)=Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1,4.85,0.036,,,,568.21,1,8,5,167.5018,81.75,5.4999
CN1CCN(CC1)C,-0.4,,,,,114.12,0,2,0,34.994,6.48,-0.1364
CN1CCN(CC1)C(=O)C2=CC3=C(N2)SC(=C3)Cl,1.62,,5.351,13.6145493,,283.05,1,3,1,74.5862,39.34,2.2704
CN1CCN(CC1)C(=O)C2CCCCC2,1.97,,,,,210.17,0,2,1,60.652,23.55,1.3407
CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl.Cl,4.2,,,,,336.12,0,2,3,96.055,6.48,4.0986
CN1CCN(CC1)C(C2=CC=CC=C2)C3=CC=CC=C3.Cl.Cl,3.83,,,,,338.13,0,2,3,98.293,6.48,3.867
CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=CC=C(C=C4)F)F.Cl,0.89,,,,,435.12,1,5,3,113.3783,65.78,3.1407
CN1CCN(CC1)C2=C(C=C3C(=C2F)N(C=C(C3=O)C(=O)O)CCF)F,0.24,0.73,,,1.291264316,369.13,1,5,4,90.7683,65.78,1.6992
CN1CCN(CC1)C2=C(C=C3C4=C2OCN(N4C=C(C3=O)C(=O)O)C)F,0.32,,,,,362.14,1,7,2,94.4713,78.25,0.5083
CN1CCN(CC1)C2=C(C=C3C4=C2SCCN4C=C(C3=O)C(=O)O)F.Cl,0.77,,,,,399.08,1,6,2,102.8073,65.78,2.1181
CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl,3.23,0.05,8.567,21.7970181,17.9507992,326.13,1,4,1,94.4357,30.87,2.0299
CN1CCN(CC1)C2=CC(=C(C=C2)C(=O)NC3=NNC4=C3C=C(C=C4)CC5=CC(=CC(=C5)F)F)NC6CCOCC6,5.4,0.01,,,209.1995842,560.27,3,6,7,156.8266,85.52,5.0269
CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=C)Cl)OC,4,,3.31,8.421633,,494.18,2,8,8,138.3714,91.85,4.5508
CN1CCN(CC1)C2=CC=CC(=C2)NC3=NN4C=CC=C(C4=N3)C5=CC=C(C=C5)S(=O)(=O)C,3.96,,7.084,18.0238212,,462.18,1,8,5,130.9675,82.84,3.2952
CN1CCN(CC1)C2=CC=CC=C2/C=C\3/C(=O)N(CCS3)C4=CC(=C(C=C4)Cl)Cl,4.69,0.0329,21.1,53.68473,,447.09,0,4,3,125.402,26.79,4.8661
CN1CCN(CC1)C2=NC3=C(CC4=CC=CC=C42)C=CC(=C3)F,2.63,,,,,309.16,0,3,0,90.915,18.84,3.0556
CN1CCN(CC1)C2=NC3=CC=CC=C3C=C2CN4C5=NC=NC(=C5C(=N4)C6=CC7=C(C=C6)N=C(S7)N)N,,,7.59,19.311237,,522.21,2,11,4,153.3168,127.9,3.6157
CN1CCN(CC1)C2=NC3=CC=CC=C3CC4=CC=CC=C42,3.08,,,,,291.17,0,3,0,90.957,18.84,2.9165
CN1CCN(CC1)C2=NC3=CC=CC=C3OC4=C2C=C(C=C4)Cl.C(CC(=O)O)C(=O)O,2.98,,,,,445.14,2,6,3,117.7406,102.67,3.7072
CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=C2C=C(C=C4)Cl,2.67,,,,,343.09,0,4,0,97.284,18.84,4.1303
CN1CCN(CC1)C2=NN=C3C(=C2)N(C4=CC=CC=C4O3)C,2.05,,,,,297.16,0,6,1,86.321,44.73,2.102
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl.C(=C\C(=O)O)\C(=O)O,4.4,,,,,460.12,2,5,3,121.9436,81.08,4.0476
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)SC,4.8,,,,,356.14,0,4,2,104.303,6.48,4.4043
CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC,5.09,0.34,,,3.616302057,583.26,2,9,8,166.4369,85.86,5.09
CN1CCN(CC1)CC(=O)N(C)C2=CC=C(C=C2)N=C(C3=CC=CC=C3)C4=C(NC5=C4C=CC(=C5)C(=O)OC)O,3,0.02,,,5665.635788,539.25,2,7,7,156.833,101.47,4.0394
CN1CCN(CC1)CC(=O)N2C3=CC=CC=C3C(=O)NC4=C2N=CC=C4,2.44,0.89,0,,,351.17,1,5,2,99.7152,68.78,1.5594
CN1CCN(CC1)CCC(=O)N2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F,4.23,,,,,421.14,0,4,3,107.709,26.79,4.4722
CN1CCN(CC1)CCC=C2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C,3.78,,,,,443.17,0,5,5,123.5128,43.86,3.4707
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F.Cl.Cl,5.03,,,,,479.12,0,4,4,122.065,9.72,5.7892
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S(=O)(=O)N(C)C.CS(=O)(=O)O.CS(=O)(=O)O,4.12,,,,,638.16,2,10,6,158.385,155.84,2.1851
CN1CCN(CC1)CCCN2C3=CC=CC=C3SC4=CC=CC=C42,4,,,,,339.18,0,4,4,102.567,9.72,3.9268
CN1CCN(CC1)N,-0.22,,,,,115.11,1,3,0,33.2574,32.5,-0.8925
CN1CCN(Cc2ccc(N=C(O)CNc3ccc(-c4ccc(N=C(O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1,5.05,0.0022,,,,584.25,3,6,9,154.5103,96.58,6.352
CN1CCN(CCCC(=O)c2ccc(-c3ccc(N4C[C@H](Cn5ccnn5)OC4=O)cc3F)cn2)CC1,2.71,0.5,,,,507.24,0,9,9,134.7695,96.69,2.7149
CN1CCN(Nc2ncc(Nc3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1,2.88,0.49,,,,428.22,3,9,5,123.5611,110.25,2.2982
CN1CCN(S(=O)(=O)C[C@@H](N2C(=O)[C@@](C)(CC(=O)O)C[C@H](c3cccc(Cl)c3)[C@H]2c2ccc(Cl)cc2)C(C)(C)C)CC1,5.52,,34,86.5062,,637.21,1,5,8,166.3086,98.23,5.5235
CN1CCN(S(=O)(=O)N(C)C)CC1(C)c1nc(C(O)=NCc2ccc(F)cc2)c(O)c(=O)n1C,-0.18,0.19,,,,496.19,2,8,6,124.5744,131.57,0.3988
CN1CCN(S(=O)(=O)N(C)C)CC1c1nc(C(O)=NCc2ccc(F)cc2)c(O)c(=O)n1C,-0.35,0.2,,,,482.17,2,8,6,119.9634,131.57,0.2247
CN1CCN(S(C)(=O)=O)CC1(C)c1nc(C(O)=NCc2ccc(F)cc2)c(O)c(=O)n1C,-0.02,0.04,,,,467.16,2,8,5,116.8114,128.33,0.552
CN1CCN(S(C)(=O)=O)CC1c1nc(C(O)=NCc2ccc(F)cc2)c(O)c(=O)n1C,-0.2,0.31,,,,453.15,2,8,5,112.2004,128.33,0.3779
CN1CCN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,4.41,,,,,270.09,0,2,1,81.67,15.6,3.6272
CN1CCN=C(O)COc2ccc(Cl)cc2C(=O)N2CCCC[C@H]2c2cc3nc(C4CC(O)C4)cc1n3n2,2.93,0.093,,,,538.21,2,8,1,143.7451,115.79,3.7735
CN1CCN=C(O)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2,2.39,0.13,,,,507.24,1,8,1,137.5413,98.8,3.231
CN1CCN=C1c1ccc(C(=O)Nc2ccccc2C(O)=Nc2ccc(Cl)cn2)cc1,3.93,0.18,,,,433.13,2,5,5,122.944,90.18,4.3156
CN1CCN=C1c1ccc(CCN=C(O)C[C@@H]2C(O)=Nc3ccc(Cl)cc3N2S(=O)(=O)c2ccc3ccccc3c2)cc1,4.45,0.083,,,,615.17,2,6,8,172.3044,118.16,5.94
CN1CCN2[C@H]3CCN(C[C@H]3C4=C2C1=CC=C4)CCCC(=O)C5=CC=C(C=C5)F,2.328,0.026,,,130.6358466,393.22,0,4,5,114.6085,26.79,3.9165
CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4,1.53,0.15,6.3,16.02909,26.55374806,265.16,0,3,0,81.069,19.37,2.4789
CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42,4.24,0.05,5.841,14.8612563,,264.16,0,2,0,83.274,6.48,3.0839
CN1CCN2C3=C(C=C(C=C3)OC)C4=C2C1=NCC4,1.63,,,,,255.14,0,4,1,76.228,29.76,1.898
Cn1ccnc1[C@]1(CN=C(O)c2cc3cc(C(F)(F)F)ccc3o2)N=C(O)N=C1O,1.65,0.245,,,,421.1,3,6,4,100.2624,128.73,3.2693
CN1CCOCC1c1nc(C(O)=NCc2ccc(F)cc2)c(O)c(=O)n1C,0.56,0.305,,,,376.15,2,7,4,96.6026,100.18,1.1329
CN1CCOCC1c1nc(C(O)=NCc2ccc(F)cc2)c(O)c(=O)n1C.Cl,0.56,0.225,,,,412.13,2,7,4,103.8506,100.18,1.5547
CN1CCOCC1c1nc(C(O)=NCc2ccc(F)cc2)c(O)c(=O)n1C.O=C(O)C(F)(F)F,0.56,0.3,,,,490.15,3,8,4,110.2934,137.48,1.7662
CN1CCSCC1c1nc(C(O)=NCc2ccc(F)cc2)c(O)c(=O)n1C,1.27,0.17,,,,392.13,2,7,4,103.1086,90.95,1.8495
CN1CN(C(=S)SC1)C,0.63,0.8914,12.42,31.600206,,162.03,0,3,0,45.449,6.48,0.7967
CN1CN(CN(C1)C)C,0.2,,,,,129.13,0,3,0,37.89,9.72,-0.3321
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)c(F)c4)CC3)c(C(=N)O)c2)c1,3.84,,13,33.0759,,520.17,2,6,7,125.1185,100.67,4.62067
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c(C(=N)O)c2)c1,3.94,,11,27.9873,,538.16,2,6,7,125.4905,100.67,4.72677
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(=N)O)c2)c1,3.7,,8,20.3544,,502.18,2,6,7,125.1605,100.67,4.48157
Cn1cnc(-c2cnc(N)c(O[C@@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C[C@H]3F)c2)c1,3.13,,17,43.2531,,479.16,1,7,6,113.5724,95.5,3.1333
Cn1cnc(-c2cnc(N)c(O[C@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1,3.43,,9.1,23.15313,,497.15,1,7,6,113.6234,95.5,3.4305
Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](C2)[C@]3(CN=C(O)c2ccc(Cl)cc2Cl)CC2CC2)c1,,0.05,,,,482.09,1,5,7,119.2156,87.79,3.7685
Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](C2)[C@]3(CN=C(O)c2ccccc2C(F)(F)F)CC2CC2)c1,,0.07,,,,482.16,1,5,7,114.1976,87.79,3.4805
Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](C2)C3(CN=C(O)c2c(Cl)cccc2Cl)CC2CC2)c1,3.19,0.08,,,,482.09,1,5,7,119.2156,87.79,3.7685
Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](C2)C3(CN=C(O)c2cc(Cl)cc(Cl)c2)CC2CC2)c1,3.19,0.02,,,,482.09,1,5,7,119.2156,87.79,3.7685
Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](C2)C3(CN=C(O)c2ccc(Cl)c(Cl)c2)CC2CC2)c1,3.19,0.02,,,,482.09,1,5,7,119.2156,87.79,3.7685
Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](C2)C3(CN=C(O)c2ccc(Cl)cc2Cl)c2ccccn2)c1,2.74,0.14,,,,505.07,1,6,6,125.3566,100.68,3.315
Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](C2)C3(CN=C(O)c2cccc(C(F)(F)F)c2)CC2CC2)c1,2.91,0.04,,,,482.16,1,5,7,114.1976,87.79,3.4805
Cn1cnc(S(=O)(=O)N2C[C@H]3[C@@H](C2)C3(CN=C(O)c2ccccc2C(F)(F)F)c2ccccn2)c1,2.45,0.076,,,,505.14,1,6,6,120.3386,100.68,3.027
Cn1cnc2ncn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c(=O)c21,2.46,0.141,,,,412.11,0,9,4,103.672,100.86,2.4599
Cn1cnc2ncn(Cc3nc(C4[C@H]5CN(c6cccc(Cl)c6)C[C@@H]45)no3)c(=O)c21,2.06,0.016,,,,423.12,0,9,4,109.555,94.87,2.0645
Cn1cnc2ncn(Cc3nn(C[C@H](F)c4ccc(Cl)cc4)c(=O)o3)c(=O)c21,1.69,0.3,,,,404.08,0,9,5,97.935,100.74,1.6922
Cn1cncc1-c1cc(F)ccc1CN1CCP(=O)(O)[C@](CCCCN)(C(=O)O)C1,2.26,0.95,,,,438.18,3,6,8,111.8435,121.68,2.2646
CN1COCN(C1=N[N+](=O)[O-])CC2=CN=C(S2)Cl,-0.12,0.8286,0.6115,1.55583945,,291.02,0,5,3,65.6784,84.1,1.0232
CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)CO)F,2.15,0.11,,,2.855723864,370.12,1,8,4,92.1238,106.26,1.3957
CN1N=C(N=N1)C2=NC=C(C=C2)C3=C(C=C(C=C3)N4C[C@@H](OC4=O)COP(=O)(O)O)F,4.89,0.2,,,2.855723864,450.09,2,9,6,103.0341,152.79,1.5127
Cn1nc(-c2c[nH]c(=N)c(-c3ccc(C(N)=O)cc3)n2)nc1C1(c2ccccc2)CC1,2.7,0.22,,,,411.18,3,6,5,114.8493,126.33,2.53047
Cn1nc(C2CC2)c2ccc(N=c3[nH][nH]c4cccnc34)cc21,3.47,0.022,,,,304.14,2,4,2,88.3564,74.65,2.8875
Cn1nc(C2CC2)c2ccc(N=c3[nH][nH]c4ncccc34)cc21,3.47,0.03,,,,304.14,2,4,2,88.3564,74.65,2.8875
Cn1nc(C2CC2)c2ccc(N=c3[nH]nc4[nH]ccnc3-4)cc21,2.86,0.03,,,,305.14,2,5,2,85.2674,87.54,2.2341
Cn1nc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCC(=O)O,1.71,0.16,,,,379.16,3,6,8,104.6412,109.14,1.7061
Cn1nc(-c2cnc(N)c(-c3ccc(C(=N)O)c(F)c3)n2)nc1C1(c2ccccc2)CC1,2.84,0.2,,,,429.17,3,7,5,117.7489,126.59,3.62367
Cn1nc(-c2cnc3[nH]cc(C(O)=NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc21,3.64,0.001,,,,414.16,2,6,4,109.1475,101.21,4.2161
Cn1nc(-c2cnc3[nH]cc(C(O)=NC(C)(C)C)c3n2)c2ccc(Cl)cc21,3.69,0.003,,,,382.13,2,5,2,107.5255,91.98,4.2681
Cn1nc(-c2cnc3[nH]cc(C(O)=NC(C)(C)C)c3n2)c2ccc(F)cc21,3.18,0.0014,,,,366.16,2,5,2,102.4735,91.98,3.7538
Cn1nc(-c2cnc3[nH]cc(C(O)=NC(C)(C)CO)c3n2)c2ccc(Cl)cc21,2.67,0.003,,,,398.13,3,6,4,108.9373,112.21,3.2405
Cn1nc(-c2cnc3[nH]cc(C(O)=NC4(C)CC(N)C4)c3n2)c2ccc(F)cc21,2.26,0.08,,,,393.17,3,6,3,108.3349,118,2.8351
Cn1ncc(C(=O)N2[C@H]3CC[C@@H]2CC(N=c2[nH][nH]c4ccc(F)cc24)C3)c1Cl,3.34,0.08,,,,402.14,2,4,2,102.3899,82.07,2.7585
Cn1ncc(C(=O)N2[C@H]3CC[C@@H]2CC(Nc2cc(=O)n(C)c4ncccc24)C3)c1Cl,2.57,0.01,,,,426.16,1,7,3,114.8262,85.05,2.5681
Cn1ncc(C(=O)N2CCC(Nc3cc(O)nc4ccc(F)cc34)CC2)c1Cl,2.77,0.4,,,,403.12,2,6,3,104.132,83.28,3.1831
Cn1ncc(C(=O)N2CCC(Nc3cc(O)nc4ccccc34)CC2)c1Cl,2.63,0.3,,,,385.13,2,6,3,104.174,83.28,3.044
Cn1ncc(C(O)=N[C@@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)C(O)=NC2(C#N)CC2)n1,1.88,0.2264,,,,456.09,2,7,7,103.4376,128.91,3.29568
Cn1ncc(N=C(O)[C@@H]2C[C@@H]3C[C@@H]3C[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c1C(F)(F)F,4.31,0.066,,,,457.17,2,5,5,114.099,96.16,4.9622
Cn1ncc(N=C(O)[C@@H]2CCCC[C@H]2C(=O)c2ccc(-c3cc[nH]n3)cc2)c1C(F)(F)F,4.46,0.075,,,,445.17,2,5,5,111.736,96.16,5.1063
Cn1ncc2cc(CN3CCO[C@H](COc4ccccc4)C3)ccc21,2.85,0.039,,,,337.18,0,5,5,97.668,39.52,2.8531
Cn1ncc2ccc(N=c3[nH][nH]c4cccnc34)cc21,2.59,0.093,,,,264.11,2,4,1,76.3814,74.65,2.0101
Cn1nccc1[C@H]1C[C@@H](C(F)(F)F)CCN1[C@H]1CCOc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21,3.99,0.016,,,,540.16,1,8,5,123.5275,102.24,3.9892
Cn1nccc1[C@H]1CCCC[C@@H]1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl,3.91,0.009,,,,465.1,1,7,6,113.0835,99,3.9086
Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCc2cc(S(=O)(=O)Nc3ncccn3)ccc21,4.77,0.003,,,,499.13,1,6,5,123.0925,89.77,4.7748
Cn1nccc1-c1cc(C(F)(F)F)ccc1[C@H]1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21,4.61,0.046,,,,515.12,1,7,5,124.8835,99,4.6111
Cn1nccc1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,3.16,0.08,,,,440.12,2,8,6,114.8535,97.86,3.1566
Cn1ncn(-c2ccc(C(O)=N[C@@H]3CCN(c4ncc(Cl)c5c(=N)[nH]oc45)C3)c(Cl)c2)c1=O,2,0.016,,,,488.09,3,9,4,122.8232,141.32,2.41007
Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CN=C(O)N(O)C3CCC(F)(F)CC3)c(F)c2)n1,4.35,0.013,,,,513.13,2,7,5,116.9873,112.55,4.5538
Cn1nnc2ccc(C(O)=NC3CN(c4cc(Cl)ncc4Cl)C3)c(N)c21,1.87,0.084,,,,391.07,2,7,3,102.3452,105.45,2.4457
Cn1nnc2ccc(C(O)=NC3CN(c4cc(Cl)ncc4Cl)C3)cc21,2.29,0.132,,,,376.06,1,6,3,97.9328,79.43,2.8635
CNC(=C[N+](=O)[O-])NCCSCC1=CSC(=N1)CN(C)C,0.37,0.65,,,,331.11,2,8,10,87.8068,83.33,1.3225
CNC(=NC)NCC1=CC=CC=C1.CNC(=NC)NCC1=CC=CC=C1.OS(=O)(=O)O,0.88,,,,,452.22,6,4,4,125.5782,147.44,1.31
CNC(=O)C(=O)N(C)c1nc(C(O)=NCc2ccc(F)cc2)c(O)c2ncccc12,1.11,0.017,,,,411.13,3,6,4,107.9493,128.01,1.6881
CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCC(=O)O,3.17,0.0009,,,,354.25,3,3,15,99.2562,95.5,3.1706
CNC(=O)C(=O)NCCCC/C=C\CCCCCCCCCc1nn[nH]n1,2.45,0.0003,,,,378.27,3,5,15,104.8851,112.66,2.4517
CNC(=O)C(=O)NCCCC/C=C\CCCCCCCOCC(=O)O,2.02,0.0063,,,,356.23,3,4,15,96.2242,104.73,2.0169
CNC(=O)C(C1=CC=CC=C1)C2=CC=CC=C2,2.05,,,,,225.12,1,1,3,68.7937,29.1,2.5645
CNC(=O)C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)C(=O)NC)I)I)C(=O)O)I,1.84,,,,,1253.55,6,6,11,205.6124,191,5.5674
CNC(=O)C1=C(C=C(C=C1)C2=NN3C(=CN=C3N=C2)CC4=CC5=C(C=C4)N=CC=C5)F,2.96,0.04,,,68.51763584,412.14,1,6,4,114.1152,85.07,3.429
CNC(=O)C1=C(C=C(C=C1)N2C(=S)N(C(=O)C23CCC3)C4=CC(=C(N=C4)C#N)C(F)(F)F)F,3.46,0.04,,,2.727624358,477.09,1,5,3,112.8892,89.33,3.53158
CNC(=O)C1=CC=CC=C1,0.86,,,,,135.07,1,1,1,39.8322,29.1,1.0462
CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCOCC4)OC,3.6,,16.22,41.268546,,468.17,3,8,7,129.4656,100.64,3.822
CNC(=O)C1=CC=CC=C1SC2=CC3=C(C=C2)C(=NN3)/C=C/C4=CC=CC=N4,3.53,0.004,,,558.0813241,386.12,2,4,5,113.2139,70.67,4.6391
CNC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N,-0.39,0.7,,,,390.14,5,12,4,93.257,186.46,-2.4347
CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].O.[Gd+3],-0.69,,,,,592.11,2,11,16,96.0882,219.81,-8.1906
CNC(=O)N(C)C1=NC2=CC=CC=C2S1,2.64,,,,,221.06,1,3,1,62.4787,45.23,2.0719
CNC(=O)N(C1=CC=CC=C1)C2=CC=CC=C2,2.23,,,,,226.11,1,1,2,69.4787,32.34,3.1641
CNC(=O)NC(C(Cl)(Cl)Cl)O,-0.06,,,,,219.96,3,2,1,43.8882,61.36,0.604
CNC(=O)NC1=CC(=C(C=C1)Cl)Cl,2.94,,,,,218,2,1,1,54.5404,41.13,2.7447
CNC(=O)OC1=CC=CC(=C1)N=CN(C)C.Cl,1.45,0.8853,13.72,34.907796,,257.09,1,3,3,70.6127,53.93,2.048
CNC(=O)OC1=CC=CC=C1C(=O)NC2=CC=CC=C2,3.59,,,,,270.1,2,3,3,75.9209,67.43,2.6571
CNC(=O)OC1=CC=CC=C1C2OCCO2,0.67,,,,,223.08,1,4,2,56.1707,56.79,1.4502
CNC(=O)OC1=CC=CC2=CC=CC=C21,2.36,0.6922,27.27,69.383061,,201.08,1,2,1,59.0317,38.33,2.558
CNC(=O)OCC[N+](C)(C)C.[Cl-],0.72,,,,,196.1,1,2,3,43.3071,38.33,-2.9474
CNC(=O)OCC1=NC(=CC=C1)COC(=O)NC,0.24,,,,,253.11,2,5,4,62.7264,89.55,0.7936
CNC(=O)ON=C(C(=O)N(C)C)SC,-0.47,0.7926,0,,,219.07,1,5,1,55.1847,71,0.1071
CNC(C)[C@@H]1CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3OC[C@](C)(O)[C@H](NC)[C@H]3O)[C@H]2O)O1.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](C(C)N)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O.CN[C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@H]3O[C@H](CN)CC[C@H]3N)[C@@H](N)C[C@H]2N)OC[C@]1(C)O,,1,,,,1389.9,24,36,19,345.4534,627.17,-10.8924
CNC.[N+](=O)(O)[O-],0.14,,,,,108.05,2,3,0,23.7646,75.4,-0.5121
CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O,-2.22,,,,,195.11,6,6,6,45.0397,113.18,-3.3583
CNC[C@@H](C1=CC(=CC=C1)O)O.Cl,-0.31,,,,,203.07,3,3,3,54.2413,52.49,1.0668
CNC[C@@H](CC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O,3.64,0.19,3.037,7.7270391,,293.18,2,2,4,89.2915,32.26,3.1822
CNC[C@@H](Nc1ncnc2c(C(=N)O)cccc12)c1cccc(F)c1,2.24,0.15,,,,339.15,4,5,6,95.6859,93.92,3.02487
CNC1(CCCCC1=O)C2=CC=CC=C2Cl.Cl,-0.23114,,,,,273.07,1,2,2,72.9127,29.1,3.3196
CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl,2.38,0.1841,11.09,28.216287,,303.04,1,4,2,69.3927,46.92,2.9464
CNC1=C2CCCCC2=NN1C,1.71,,,,,165.13,1,3,1,49.3967,29.85,1.3406
CNC1=CC=C(C=C1)[N+](=O)[O-],2.04,,,,,152.06,1,3,2,42.6431,55.17,1.6365
CNC1=CC=C(C=C1)O.CNC1=CC=C(C=C1)O.OS(=O)(=O)O,1.42,,,,,344.1,6,6,2,89.4844,139.12,2.215
CNC1=CC=CC=C1,1.66,,,,,107.07,1,1,1,35.9887,12.03,1.7283
CNC1=CC=CC2=C1C(=O)C3=CC=CC=C3C2=O,4.09736,,,,,237.08,1,3,1,69.2957,46.17,2.5037
CNC1=NC=NC2=C1NC=N2,0.43,,,,,149.07,2,4,1,41.2304,66.49,0.3946
CNc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3cc(C)ccc3NS(C)(=O)=O)nn12,3.44,0.013,,,,470.21,2,7,5,129.2817,108.7,3.43516
CNc1c(C)c(C)nc2cc([C@@H]3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn12,3.13,0.028,,,,456.19,2,7,5,124.5447,108.7,3.12674
CNc1cc(=Nc2cc(F)cc(F)c2OC)[nH]n2c(C(O)=NC[C@](C)(O)CO)cnc12,1.27,0.27,,,,436.17,5,8,7,108.9648,139.76,1.2712
CNc1cc2[nH]c(=NCc3cccnc3)nc(C(=O)c3cccs3)c2s1,4.03,0.983,,,,381.07,2,7,5,104.7729,83.03,3.4545
CNC1CCCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F,2.96,,,,,389.18,2,6,5,104.243,83.8,2.3705
CNc1nc(O)n(O)c(=O)c1C(O)=NCc1ccccc1,-0.25,0.008,,,,290.1,4,7,4,76.2048,119.97,0.7327
CNc1nc(OCCOC)nc2c1nc(O)n2Cc1ccccc1,1.23,0.11,,,,329.15,2,8,7,89.4495,94.32,1.6471
CNc1nc2nc3c1nc(O)n3Cc1cccc(c1)OCCCCCO2,2.15,0.019,,,,355.16,2,8,1,96.9195,94.32,2.5634
CNc1nc2nc3c1nc(O)n3Cc1cccc(c1)OCCCCO2,1.76,0.034,,,,341.15,2,8,1,92.3025,94.32,2.1733
CNc1nc2nc3c1nc(O)n3Cc1cccc(c1)OCCN(C)C(=O)CO2,0.44,0.285,,,,384.15,2,9,1,100.7055,114.63,0.8515
CNc1nc2nc3c1nc(O)n3Cc1cccc(c1)OCCN=C(O)CO2,0.1,0.415,,,,370.14,3,9,1,97.9993,126.91,1.3496
CNc1nc2nc3c1nc(O)n3Cc1cccc(c1)OCCOCCO2,1,0.077,,,,357.14,2,9,1,93.8875,103.55,1.4097
CNc1nccn(-c2cc(C(O)=NC3CC3)ccc2C)c1=O,1.47,0.8,,,,298.14,2,5,4,86.3055,79.51,2.04962
CNCC(=O)C1=CC(=C(C=C1)O)O,0.25,,,,,181.07,3,4,3,48.0288,69.56,0.4999
CNCC(C1=CC=C(C=C1)O)O,-0.44,,,,,167.09,3,3,3,46.9933,52.49,0.645
CNCC1=C(C=CC(=C1)F)OC2=CC(=C(C=C2)Cl)Cl,3.82,,,,,299.03,1,2,4,75.6997,21.26,4.6442
CNCC1=CC=C(C=C1)C2=C3CCNC(=O)C4=C3C(=CC(=C4)F)N2,2.45,0.3,,,24.7767509,323.14,3,2,3,92.4936,56.92,2.9793
CNCC1=CC=C(C=C1)NC(=O)C2=CNC3=C2C(=O)CCC3,2.11,,,,,297.15,3,3,4,85.2201,73.99,2.5054
CNCC1=CC=CC=C1.Cl,1.52,,,,,157.07,1,1,2,46.4537,12.03,1.8278
CNCc1c(N=C(O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)c(C)nn1C,4.32,0.05,,,,492.19,4,8,9,139.0366,130.77,4.32909
CNCc1nccn1-c1ccc(N=C(O)c2cc(C(F)(F)F)nn2-c2ccc3o[nH]c(=N)c3c2)c(F)c1,3.91,0.144,,,,514.15,4,8,6,123.6549,133.04,4.12537
CNCCC(C1=CC=CC=C1)OC2=CC=CC=C2OC,3.28,,,,,271.16,1,3,7,81.3487,30.49,3.4248
CNCCC1=CC=CC=N1.CS(=O)(=O)O,0.68,,,,,232.09,2,4,3,59.3403,79.29,0.3475
CNCCCC1C2=CC=CC=C2C=CC3=CC=CC=C13.Cl,4.12,,,,,299.14,1,1,4,94.0637,12.03,4.7237
CNCCCCOC1=CC=CC=C1CC2=CC=CC=C2,3.97,,,,,269.18,1,2,8,84.3457,21.26,3.6558
CNCCN1CCCc2cc(N=C(N)c3cccs3)ccc21,3.16,0.6,,,,314.16,2,4,5,95.6061,53.65,2.7571
CNCCOc1ccccc1C(C)(C)N=c1[nH]ccn(-c2cc(C(O)=NC3CC3)ccc2C)c1=O,3.38,0.41,,,,475.26,3,6,9,137.7672,104,3.37522
CNCCS(=O)(=O)[O-].[Na+],-1.11,,,,,161.01,1,4,3,28.4909,69.23,-4.245
CNN.OS(=O)(=O)O,-2.02,,,,,144.02,4,4,0,27.4245,112.65,-1.5733
CNNC.Cl.Cl,-0.48,,,,,132.02,2,2,1,32.6154,24.06,0.1838
CNS(=O)(=O)c1cc(-c2sc(N=C(C)O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2,2.74,0.09,0.5,1.27215,,448.12,2,6,6,115.9898,111.96,3.38882
CNS(=O)(=O)c1cc(F)ccc1CN=C(O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,1.24,0.01,,,,523.1,3,8,6,127.0849,162.15,1.8174
CNS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n([C@@H](C)C3CC3)c2=O)nc1,2.72,0.03,,,,547.21,2,11,9,144.5752,157.54,2.71552
CNS(=O)(=O)c1cnn(-c2noc3c(F)c4c(cc23)CC2(C(O)=NC(=O)N=C2O)[C@H]2[C@H](C)O[C@H](C)CN42)c1,-0.05,0.068,,,,547.13,3,9,3,130.1381,184.74,1.632
CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C,0.93,0.83,2.414,6.1419402,96.78419561,295.14,2,3,6,82.2402,65.2,1.3212
CO/C=C(\C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)/C(=O)OC,3.7,,57.1,145.27953,,367.1,0,5,6,87.015,57.65,3.8397
CO/C=C(\C1=CC=CC=C1OC2=NC=NC(=C2)OC3=CC=CC=C3C#N)/C(=O)OC,2.5,0.04763,32.39,82.409877,,403.12,0,8,7,106.781,103.56,4.09318
CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=CC=C(N4CCO)N)C(=O)[O-].OS(=O)(=O)O,0.24,,,,,620.08,6,15,9,137.4307,279.7,-3.8094
CO/N=C(/C1=CSC(=N1)N)\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CSC(=O)C4=CC=CO4)C(=O)O,-0.01,,,,,523.03,3,12,8,125.2534,177.42,0.981
CO/N=C(/C1=CSC(=N1)NC(=O)CCl)\C(=O)O,0.68,,,,,276.99,2,6,5,62.6455,100.88,0.7555
CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C)CS[C@H]12)c1csc(=N)[nH]1,0.4,0.78,,,,397.05,4,8,5,95.35,151.43,0.50497
CO/N=C(\C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)/C4=NOCCO4,4.01,0.0362,16.35,41.599305,,458.08,0,9,7,112.917,96.65,4.5645
CO/N=C(\C1=NSC(=N1)N)/C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)C[N+]4=C5C=CC=NN5C=C4)C(=O)[O-].OS(=O)(=O)O,-1.78,,,,,613.05,4,15,7,134.4875,258.71,-3.1427
CO[C@@H](C)c1c(NC(O)=Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12,4.15,0.038,,,,414.08,2,6,4,96.0065,96.93,4.1615
CO[C@@H](C)CN=C(O)c1nc(N2CC[C@@H](N=C(O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O,2.57,0.027,,,,547.11,4,8,9,135.7076,152.86,3.72262
CO[C@@H]1/C=C/c2cc3cc(ccc3cn2)[C@@H](C)OC(=O)[C@@H]2CCCN(N2)C(=O)[C@H](C)N=C(O)[C@H](C(C)C)N=C(O)[C@@H]1C,2.66,0.14,,,,579.31,3,8,2,161.3313,145.94,4.3386
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O,-2.12,,,,,194.08,4,6,2,40.7762,99.38,-2.5673
CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=O)(=O)O)NS(=O)(=O)O)O)OS(=O)(=O)O)O)NS(=O)(=O)O,-2.61,0.21,,,,1506.95,19,39,30,261.8803,805.48,-13.7501
CO[C@@H]1C[C@@H](c2nc(C(O)=NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1,0.95,0.25,,,,390.17,2,7,5,101.1976,100.18,1.5214
CO[C@]1([C@H]2N(C1=O)C(=C(CO2)CSC3=NN=NN3CCO)C(=O)O)NC(=O)CSC(F)F,-0.49,0.64,,,,496.06,3,12,11,103.2193,169,-1.2906
CO[C@H](C(O)=Nc1n[nH]c(=N[C@@H]2CCN(c3cccnn3)C2)s1)c1ccccc1,2.35,0.094,,,,411.15,2,8,6,110.5935,111.88,2.4165
CO[C@H](C(O)=Nc1n[nH]c(=N[C@@H]2CCN(c3nccnn3)C2)s1)c1ccccc1,1.74,0.066,,,,412.14,2,9,6,108.3885,124.77,1.8115
CO[C@H](C)COc1cc(C)nc(C(=O)Nc2nc(C)cs2)c1,2.82,0.07,,,,321.11,1,6,6,85.7442,73.34,2.82094
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC,3.78,,,,,590.26,2,9,7,158.9585,119.55,4.2591
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C=CC6=CC(=C(C(=C6)OC)OC)OC,3.79,,,,,634.29,1,10,9,170.3977,117.78,4.5707
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,2.57,0.005994,12.25,31.167675,,608.27,1,10,8,160.6872,117.78,4.1711
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)COC6=CC=C(C=C6)OC,4.16,,,,,578.26,1,9,8,153.7547,108.55,3.9191
CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=CC=CC=C45)OC(=O)C6=CC(=C(C(=C6)OC)OC)OC,3,,,,,578.26,1,9,7,154.1352,108.55,4.1625
CO[C@H]1C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](C)C(=O)N2CCC[C@H](N2)C(=O)O[C@H](C)c2cccc(c2)/C=C/CC[C@H]1C,2.89,0.12,,,,556.33,3,7,2,155.2643,133.05,4.5706
CO[C@H]1C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]([C@H]1OC)C(=O)OC)NC5=C4C=CC(=C5)OC.Cl,1.83,,,,,464.21,1,6,4,123.4307,73.02,3.3565
CO[C@H]1CN(c2nc(C(=N)O)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,1.91,0.043,,,,475.05,5,7,6,114.6613,155.12,3.26649
CO[C@H]1CN(c2nc(C(=O)N(C)C)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,2.51,0.13,,,,503.08,3,7,6,123.2213,131.35,3.08492
CO[C@H]1CN(c2nc(C(=O)N3CCOCC3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,2.28,0.14,,,,545.09,3,8,6,131.9263,140.58,2.85552
CO[C@H]1CN(c2nc(C(=O)O)c(C(=N)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,1.91,0.005,,,,475.05,5,7,6,114.6613,155.12,3.26649
CO[C@H]1CN(c2nc(C(=O)O)c(C)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.12,0.007,,,,446.06,3,6,5,109.9408,111.04,3.69154
CO[C@H]1CN(c2nc(C(=O)O)cs2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,2.81,0.022,,,,432.04,3,6,5,105.2038,111.04,3.38312
CO[C@H]1CN(c2nc(C(C)=O)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.01,0.019,,,,474.05,3,7,6,115.2083,128.11,3.58572
CO[C@H]1CN(c2nc(C(O)=NC3COC(C)(C)OC3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,2.69,0.036,,,,589.12,4,9,7,144.1406,162.09,3.83922
CO[C@H]1CN(c2nc(C(O)=NCC3(C)OCCO3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,2.3,0.032,,,,575.1,4,9,8,139.5456,162.09,3.45072
CO[C@H]1CN(c2nc(C(O)=NCC3OCCO3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,1.91,0.028,,,,561.09,4,9,8,134.9286,162.09,3.06062
CO[C@H]1CN(c2nc(C(O)=NCCN3CCCC3=O)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,2.16,0.076,,,,586.12,4,8,9,145.0506,163.94,3.31012
CO[C@H]1CN(c2nc(C(O)=NCCN3CCOCC3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,1.87,0.054,,,,588.13,4,9,9,146.4956,156.1,3.01992
CO[C@H]1CN(c2nc(C(O)=NN3CCOCC3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,1.79,0.071,,,,560.1,4,9,7,136.7616,156.1,2.93492
CO[C@H]1CN(c2nc(C)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.12,0.018,,,,446.06,3,6,5,109.9408,111.04,3.69154
CO[C@H]1CN(c2nc(-c3ccccn3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.87,0.003,,,,509.07,3,7,6,128.4348,123.93,4.44512
CO[C@H]1CN(c2nc(-c3ccncn3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.27,0.042,,,,510.06,3,8,6,126.2298,136.82,3.84012
CO[C@H]1CN(c2nc(-c3cn(C)cn3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.21,0.019,,,,512.08,3,8,6,127.4058,128.86,3.78362
CO[C@H]1CN(c2nc(-c3cncc(NCCN4CCN(C)CC4)n3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,2.92,0.027,,,,651.19,4,11,10,168.6565,155.33,3.49942
CO[C@H]1CN(c2nc(-c3cncc(OCCN(C)C)n3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.21,0.037,,,,597.13,3,10,10,150.2788,149.29,3.78052
CO[C@H]1CN(c2nc(-c3cnccn3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.27,0.039,,,,510.06,3,8,6,126.2298,136.82,3.84012
CO[C@H]1CN(c2nc(-c3cncnc3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.27,0.011,,,,510.06,3,8,6,126.2298,136.82,3.84012
CO[C@H]1CN(c2nc(-c3nc(C)no3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.17,0.015,,,,514.06,3,9,6,123.2328,149.96,3.74154
CO[C@H]1CN(c2nc(-c3ncccn3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.27,0.096,,,,510.06,3,8,6,126.2298,136.82,3.84012
CO[C@H]1CN(c2nc(-c3nccn3C)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.21,0.011,,,,512.08,3,8,6,127.4058,128.86,3.78362
CO[C@H]1CN(c2nc(-c3ncnn3C)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,2.6,0.032,,,,513.08,3,9,6,125.2008,141.75,3.17862
CO[C@H]1CN(c2nc(CN3CCOCC3)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,2.64,0.057,,,,531.11,3,8,7,131.2998,123.51,3.21532
CO[C@H]1CN(c2nc(CO)c(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,2.3,0.029,,,,462.05,4,7,6,111.1266,131.27,2.87542
CO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,2.81,0.071,,,,432.04,3,6,5,105.2038,111.04,3.38312
CO[P+](=O)OC,-0.43,,,,,109,0,3,2,21.6245,35.53,0.9366
CO[Si](C)(C1=CC=CC=C1)OC,2.4,,,,,182.08,0,2,3,51.712,18.46,1.2584
CO[Si](C=C)(OC)OC,1.6,,,,,148.06,0,3,4,36.978,27.69,0.5897
CO[Si](C1=CC=CC=C1)(C2=CC=CC=C2)OC,4.23,,,,,244.09,0,2,4,71.924,18.46,1.5358
CO[Si](C1=CC=CC=C1)(OC)OC,1.88,0.7107,,,,198.07,0,3,4,52.857,27.69,0.7717
CO[Si](CCC1CCC2C(C1)O2)(OC)OC,2.59,,,,,246.13,0,4,6,62.207,40.22,1.8221
CO[Si](CCCN1C(=O)N(C(=O)N(C1=O)CCC[Si](OC)(OC)OC)CCC[Si](OC)(OC)OC)(OC)OC,2.73,,,,,615.23,0,15,21,147.837,149.07,-0.0237
CO[Si](CCCNC1=CC=CC=C1)(OC)OC,2.41,,,,,255.13,1,4,8,71.1367,39.72,2.3667
CO[Si](OC)OC,-0.782336,,,,,121.03,0,3,3,26.781,27.69,-0.0895
COC(=O)/C=C/C(=O)OCCN1C(=O)CCC1=O,0.74,0.64,,,,255.07,0,6,5,58.069,89.98,-0.5922
COC(=O)/C=C\C(=O)O,-0.5,,,,,130.03,1,3,2,28.7918,63.6,-0.1998
COC(=O)[C@@H]1CCCN1c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)cn1,3.37,0.07,,,,427.18,1,8,4,118.9637,109.25,2.7891
COC(=O)[C@H](CC1=CC(=C(C=C1)O)O)N.Cl,-0.21,,,,,247.06,3,5,3,60.715,92.78,0.5624
COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N,-1.2,,,,,294.12,3,5,7,74.3209,118.72,-0.3111
COC(=O)[C@H](CCCN=C(N)N[N+](=O)[O-])N,-1.04,,,,,233.11,3,6,6,55.8449,145.87,-1.6371
COC(=O)[C@H](CS)N.Cl,-0.36,,,,,171.01,2,4,2,41.0924,52.32,-0.1617
COC(=O)C(C(=O)OC)Cl,0.09,,,,,166,0,4,2,33.673,52.6,-0.0602
COC(=O)C(CBr)Br,2.06,,,,,243.87,0,2,2,38.525,26.3,1.3178
COC(=O)C(O/N=C(\C(O)=N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(=N)[nH]1)c1cc(=O)c(O)cn1O,-1.7,0.0061,,,,576.06,6,15,9,123.8651,266.49,-1.02443
COC(=O)C=C,0.8,,,,,86.04,0,2,1,22.213,26.3,0.3454
COC(=O)C1(C2=CC=CC=C2C3=CC=CC=C31)O,2.31,,,,,240.08,1,3,1,66.8928,46.53,2.0759
COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl,4.28,0.01666,38.62,98.260866,,329.9,0,4,2,69.161,52.6,3.8734
COC(=O)C1=C(C=CC(=C1)Cl)[N+](=O)[O-],2.18,,,,,215,0,4,2,49.4459,69.44,2.0348
COC(=O)C1=C(C=CC(=C1)Cl)NS(=O)(=O)C(F)(F)F,2.52,,,,,316.97,1,4,3,61.389,72.47,2.3881
COC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)Cl)Cl)[N+](=O)[O-],4.48,,,,,340.99,0,5,4,80.9719,78.67,4.4805
COC(=O)C1=C(C=CS1)S(=O)(=O)N,0.3,,,,,220.98,1,5,2,47.0317,86.46,0.1821
COC(=O)C1=C(CN2CC(F)(F)C[C@H]2C(=O)O)NC(c2nccs2)=N[C@@]1(C)c1ccc(F)cc1,2.77,0.019,,,,494.12,2,8,6,117.1415,104.12,2.7687
COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(Cl)c(F)c1,2.24,0.031,,,,494.08,2,9,6,118.7955,113.35,2.2392
COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)c(F)c1C,2.03,0.054,,,,492.13,2,9,6,118.4805,113.35,2.03332
COC(=O)C1=C(CN2CCOC[C@H]2C(=O)O)NC(c2nccs2)=N[C@H]1c1ccc(F)cc1Cl,2.24,0.057,,,,494.08,2,9,6,118.7955,113.35,2.2392
COC(=O)C1=C(N=C(C(=N1)Cl)Cl)N,0.17,,,,,220.98,1,5,1,47.8039,78.1,1.1522
COC(=O)C1=CC(=C(C=C1)C(=O)OC)C(=O)OC,1.59,,,,,252.06,0,6,3,60.4605,78.9,1.0464
COC(=O)C1=CC(=CC(=C1)Cl)Cl,2.49,,,,,203.97,0,2,1,47.8015,26.3,2.78
COC(=O)C1=CC(=CC(=C1)S(=O)(=O)[O-])C(=O)OC.[Na+],0.83,,,,,296,0,7,3,57.0842,109.8,-2.8321
COC(=O)C1=CC(=CC=C1)C(=O)OC,1.91,,,,,194.06,0,4,2,49.121,52.6,1.2598
COC(=O)C1=CC(=CC=C1)Cl,2.85,,,,,170.01,0,2,1,42.7915,26.3,2.1266
COC(=O)C1=CC=C(C=C1)[N+](=O)[O-],1.89,,,,,181.04,0,4,2,44.4359,69.44,1.3814
COC(=O)C1=CC=C(C=C1)C(=O)O,1.63,,,,,180.04,1,3,2,44.7408,63.6,1.1714
COC(=O)C1=CC=C(C=C1)C=O,1.11,,,,,164.05,0,3,2,43.169,43.37,1.2857
COC(=O)C1=CC=C(C=C1)CBr,2.72,,,,,227.98,0,2,2,50.4125,26.3,2.3681
COC(=O)C1=CC=C(C=C1)O,1.96,0.07056,107.5,273.51225,,152.05,1,3,1,39.4463,46.53,1.1788
COC(=O)C1=CC=CC=C1,2.12,,,,,136.05,0,2,1,37.7815,26.3,1.4732
COC(=O)C1=CC=CC=C1C(=O)C2=CC=C(C=C2)OCCN3CCCCC3.Cl,3.45,,,,,403.16,0,5,7,110.69,55.84,3.9907
COC(=O)C1=CC=CC=C1C(=O)O,1.14,0.372,0,,,180.04,1,3,2,44.7408,63.6,1.1714
COC(=O)C1=CC=CC=C1C(=O)OC,1.58,0.656,22.26,56.636118,,194.06,0,4,2,49.121,52.6,1.2598
COC(=O)C1=CC=CC=C1Cl,2.38,,,,,170.01,0,2,1,42.7915,26.3,2.1266
COC(=O)C1=CC=CC=C1N,1.88,0.224,246,625.8978,,151.06,1,3,1,42.1939,52.32,1.0554
COC(=O)C1=CC=CC=C1O,2.55,0.107,817,2078.6931,,152.05,1,3,1,39.4463,46.53,1.1788
COC(=O)C1=CC=CC=C1S(=O)(=O)NC(=O)NC2=NC(=CC(=N2)OC(F)F)OC(F)F,2.12782,,,,,468.04,2,9,8,92.4177,145.81,1.9764
COC(=O)C1=CC2=C(C=C1)C=C(C=C2)C(=O)OC,2.54,,,,,244.07,0,4,2,66.627,52.6,2.413
COC(=O)C1=CN=C2N1CCC3=CC=CC=C3C2=C4CCN(CC4)CCC5=CC=C(C=C5)OCC6=NC7=CC=CC=C7C=C6,7.32,0.001,,,,584.28,0,7,7,171.6295,69.48,6.4934
COC(=O)C1=CN=CC=C1,0.83,,,,,137.05,0,3,1,35.5765,39.19,0.8682
COC(=O)C1CC(=O)C(CC1=O)C(=O)OC,0.02,,,,,228.06,0,6,2,50.26,86.74,-0.5032
COC(=O)c1cc(Br)cnc1N1CC[C@@H](NC2CCCCC2)[C@H](O)C1,2.49,0.27,,,,411.12,2,6,4,99.91,74.69,2.4926
COC(=O)c1ccc(-c2c(Cl)cc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1,1.63,0.06,,,,458.05,4,8,5,107.6327,125.68,1.6257
COC(=O)c1ccc(-c2cc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1,1.63,0.02,,,,458.05,4,8,5,107.6327,125.68,1.6257
COC(=O)c1ccc(-c2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1,0.97,0.04,,,,424.09,4,8,5,102.6227,125.68,0.9723
COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1,0.97,0.06,,,,424.09,4,8,5,102.6227,125.68,0.9723
COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1,0.32,0.07,,,,390.13,4,8,5,97.6127,125.68,0.3189
COC(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1,0.97,0.05,,,,424.09,4,8,5,102.6227,125.68,0.9723
COC(=O)c1ccc(-c2cccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1,0.32,0.08,,,,390.13,4,8,5,97.6127,125.68,0.3189
COC(=O)c1ccc(N=C(O)NC23CC4CC(CC(C4)C2)C3)cc1O,3.27,0.031,,,,344.17,3,4,3,93.2088,91.15,3.2827
COC(=O)c1ccc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1,1.25,0.01,,,,463.1,4,9,5,114.0197,130.61,1.2492
COC(=O)CC[C@@H](C(=O)O)N,-1.87,,,,,161.07,2,4,4,36.8612,89.62,-0.6485
COC(=O)CC1=CC=CC=C1,1.84,0.8006,,,,150.07,0,2,2,42.162,26.3,1.4021
COC(=O)CC1=CC=CC2=CC=CC=C21,3.28,,,,,200.08,0,2,2,59.668,26.3,2.5553
COC(=O)CCC(=O)CN.Cl,-1.46,,,,,181.05,1,4,4,42.5594,69.39,-0.1108
COC(=O)CCCCCCCCC=C,4.25,,,,,198.16,0,2,9,59.149,26.3,3.4662
COC(=O)COC1=C(C=C(C=C1)Cl)Cl,3.16,,,,,233.99,0,3,3,53.973,35.53,2.5452
COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl,3.77,,645,1641.0735,,403.02,0,8,4,95.176,65.59,2.7951
COC(=O)N,-0.66,,,,,75.03,1,2,0,16.5924,52.32,-0.2885
COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,3.99,0.001584,53.93,137.214099,,387.1,0,6,6,101.241,65.82,4.2389
COC(=O)N=N/C=C/1\C=[N+](C2=CC=CC=C2N1O)[O-],1.26,,,,,262.07,1,6,1,65.4029,100.56,2.1684
COC(=O)N1C[C@H](C(O)=Nc2ccc(Cl)cn2)[C@@H](C(O)=Nc2ccc(-n3ccccc3=O)cc2F)C1,2.92,0.068,,,,513.12,2,7,5,131.6496,129.61,4.2156
COC(=O)N1CC2(CC2)C[C@H](C(O)=NO)[C@H]1C(=O)N1C=CC(c2ccccc2)CC1,2.26,0.7,,,,413.2,2,5,3,109.1763,102.67,3.099
COC(=O)N1CC2(CC2)C[C@H](C(O)=NO)[C@H]1C(=O)N1CC=C(c2ccccc2)C1,1.65,0.66,,,,399.18,2,5,3,105.5223,102.67,2.495
COC(=O)N1CCN(C2CCC(N=c3[nH]c(=Nc4cnn(C)c4)[nH]c4ccc(CC#N)nc34)CC2)CC1,2.68,0.3,,,,504.27,2,9,4,135.3504,143.58,1.51888
COC(=O)N1CCN(C2CCC(N=c3nc[nH]n4ccc([C@H](C)CC(=N)O)c34)CC2)CC1,1.82,0.37,3,7.6329,,443.26,3,7,5,120.0882,122.31,2.28717
COC(=O)N1CCN(C2CCN(c3cc(C)c4[nH]c(-c5c(NC[C@@H](O)c6cccc(Cl)c6)ccnc5O)nc4c3)CC2)CC1,4.38,0.015,,,,619.27,4,9,7,171.414,130.08,4.79062
COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC,1.4,0.427,2.469,6.2818767,,342.05,4,6,2,89.9648,100.72,1.7922
COC(=O)NC1=C(N=C(N=C1N)C2=NN(C3=C2C=C(C=N3)F)CC4=CC=CC=C4F)N,2.99,0.02,,,6.737754863,426.14,3,9,4,108.8665,146.86,2.5575
COC(=O)NC1=CC(=C(C=C1)Cl)Cl,3.32,,,,,218.99,1,2,1,52.4897,38.33,3.1717
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CC=C3,2.83,0.086,,,219.9357405,295.1,2,4,3,81.9959,84.08,2.9722
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3=CC=CS3,1.6,,,,,301.05,2,5,3,79.8729,84.08,3.0337
COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C3CC3,1.65,,,,,259.1,2,4,3,69.1759,84.08,2.3339
COC(=O)NC1=NC2=C(N1)C=C(C=C2)S(=O)C3=CC=CC=C3,1.84,,,,,315.07,2,4,3,83.2378,84.08,2.9079
COC(=O)NC1=NC2=C(N1)C=C(C=C2)SC3=CC=CC=C3,2.64,,,,,299.07,2,4,3,82.6864,67.01,3.8924
COC(=O)NC1=NC2=CC=CC=C2N1,1.52,0.4872,24,61.0632,,191.07,2,3,1,52.1214,67.01,1.7412
COC(=O)NS(=O)(=O)C1=CC=C(C=C1)N,-0.27,0.456,1.8,4.57974,,230.04,2,5,2,53.5809,98.49,0.3135
COC(=O)OCOC1=C2C(=O)N3CCOC[C@H]3N(N2C=CC1=O)[C@H]4C5=C(CSC6=CC=CC=C46)C(=C(C=C5)F)F,3.39,0.057,,,14.63577252,571.12,0,10,4,137.7515,99.54,3.3912
COC(=O)OCOc1c2n(ccc1=O)N(C(c1ccccc1)c1ccccc1)[C@@H]1COCCN1C2=O,2.51,0.01,,,,491.17,0,9,6,128.2745,99.54,2.5073
COC(C(Cl)Cl)(F)F,2.21,,,,,163.96,0,1,2,27.45,9.23,2.0293
COC(C)c1c(NC(O)=Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12,4.35,0.998,,,,441.11,2,7,5,114.6355,110.34,4.368
COC(C1=CC=CC=C1)(C(=O)C2=CC=CC=C2)OC,3.68,,,,,256.11,0,3,5,72.9105,35.53,3.0151
COC(C1=CC=CC=C1)C(=O)O,1.33,,,,,166.06,1,2,3,43.8278,46.53,1.4587
COC(CC1=CC=CC=C1)OC,1.77,,,,,166.1,0,2,4,47.952,18.46,1.848
COC(CNC(=O)C1=CC=CC=C1OCC(=O)O)C[Hg].O,1.7,,,,,486.08,2,4,8,71.1238,116.36,0.0352
COC(O)=N[C@H](C(=O)N1C[C@@H](C)C[C@H]1c1ncc(-c2ccc(-c3ccc(-c4ccc5nc([C@@H]6C[C@H](C)CN6C(=O)[C@@H](N=C(O)OC)C(C)C)[nH]c5c4)cc3)cc2)[nH]1)C(C)C,7.87,0.014,,,,816.43,4,8,11,232.415,181.62,8.276
COC(O)=N[C@H](C(O)=N[C@@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)N=C(O)[C@@H](N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C,6.38,0.0034,,,,804.46,4,7,16,234.3632,163.67,8.2626
COC(O)=N[C@H](C(O)=N[C@H](Cc1ccc(-c2ccccn2)cc1)C[C@H](O)[C@H](Cc1ccccc1)N=C(O)[C@@H](N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C,6,0.018,,,,863.49,5,9,17,247.403,196.79,7.885
COC(O)=Nc1ccc2c(c1)N=C(O)C[C@@H](C)CCC[C@H](N=C(O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1,4.9,0.02,,,,603.21,4,9,5,164.1151,179.28,6.4068
COC(O)=Nc1ccc2c(c1)N=C(O)CCCCC[C@H](N=C(O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1ncc-2[nH]1,4.66,0.038,,,,589.2,4,9,5,159.5681,179.28,6.1608
COC(O)=Nc1ccccc1C(=O)N1CCCC[C@H]1c1cc2nc(C)c(C)c(=O)n2[nH]1,3.19,0.098,,,,423.19,2,6,3,116.09,112.29,3.19874
COC(S)=NC[C@H]1CN(c2ccc(N3CC[Si](C)(C)CC3)c(F)c2)C(=O)O1,,,,,,411.14,1,5,4,111.621,54.37,3.6115
COC[C@@H](C)n1c(C)c(C(O)=NCc2c(C)cc(C)nc2O)c2ccccc21,3.8,0.09,,,,381.21,2,5,6,111.5076,79.87,4.37936
COC[C@@H](CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2)Cl)C(=O)NCC3(CCCCCC3)O)O,2.01,0.005,3,7.6329,,480.18,3,9,8,121.9718,135.68,0.87
COC[C@H](C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1,4.11,0.16,7,17.8101,,395.21,2,4,7,113.9736,70,4.1085
COC[C@H](C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2C[C@H]1C,4.39,0.038,45,114.4935,,431.19,2,4,7,113.8896,70,4.3867
COC[C@H](C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C,4.78,0.01,88,223.8984,,445.21,2,4,7,118.5066,70,4.7768
COC[C@H](C)Oc1cc(O[C@@H](C)Cc2ccccc2)cc(C(O)=Nc2ccc(C(=O)O)cn2)c1,4.46,0.0044,,,,464.19,2,6,11,128.6661,110.47,4.8398
COC[C@H](C)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(O)=Nc2ccc(C(=O)O)cn2)c1,4.52,0.0055,,,,458.13,2,6,9,114.8621,110.47,4.9003
COC[C@H]1CCCN1C(=O)c1cc(C)cc(C(O)=N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@H]2C[C@@H](Oc3ccccc3)CN2)c1,4.04,0.04,,,,607.29,3,6,11,163.4018,103.62,4.61052
COC[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.06,0.052,,,,446.06,3,6,6,109.7728,111.04,3.63072
COC[C@H]1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1,3.07,0.06,,,,494.2,1,9,7,126.3762,102.99,3.07482
COC1(OC)CN(c2ncc(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,2.78,0.018,,,,462.05,3,7,6,111.1558,120.27,3.35722
COc1[nH]c(=Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1,5.02,0.0013,,,,428.18,1,6,4,120.5347,73.02,4.44262
COC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,5.45,,,,,277.86,0,1,1,58.044,9.23,4.9622
COC1=C(C(=C(C=C1)C=NNC(=O)C2=CC=NC=C2)C(=O)O)OC,1.95,,,,,329.1,2,6,6,85.8025,110.11,1.5609
COC1=C(C(=C(C=C1)CCN(CCC2=C(C(=C(C=C2)OC)OC)OC)C(=O)C(C3=CC=CC=C3)C4=NCCC5=CC(=C(C=C54)OC)OC)OC)OC.Cl,5.23,,,,,748.31,0,10,17,207.269,106.51,6.6202
COC1=C(C(=C(C=C1)CN2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OC)OC.Cl.Cl,4.4,,,,,540.18,0,5,8,142.087,34.17,5.7414
COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC,1.04,0.85,,,3.451380552,266.16,1,5,5,74.2447,42.96,1.1176
COC1=C(C(=C(C=C1)CN2CCNCC2)OC)OC.Cl.Cl,0.269969,,,,,338.12,1,5,5,88.7407,42.96,1.9612
COC1=C(C(=CC=C1)OC)C(=O)O,0.67,,,,,182.06,1,3,3,46.5053,55.76,1.402
COC1=C(C(=CC=C1)OC)O,1.15,,,,,154.06,1,3,2,41.2108,38.69,1.4094
COC1=C(C=C(C(=C1)[N+](=O)[O-])F)Cl,2.57751,,,,,204.99,0,3,2,44.6164,52.37,2.3959
COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O,2.43,0.00942,1.05,2.671515,,308.04,2,5,4,74.3479,100.9,1.8785
COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O.O,1.44229,,,,,326.05,2,5,4,77.9617,132.4,1.0538
COC1=C(C=C(C=C1)/C=C/C(=O)NC2=CC=CC=C2C(=O)O)OC,2.65,,,,,327.11,2,4,6,90.611,84.86,3.0539
COC1=C(C=C(C=C1)/C=N/NC(=O)C2=CC=NC=C2)OC,2.79,,,,,285.11,1,5,5,78.8432,72.81,1.8627
COC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-],1.94,,,,,198.03,0,5,3,46.3028,95.51,1.5116
COC1=C(C=C(C=C1)[N+](=O)[O-])[O-].[Na+],1.54,,,,,191.02,0,4,2,39.0944,75.43,-2.319
COC1=C(C=C(C=C1)[N+](=O)[O-])N,1.47,0.3359,12.03,30.607929,,168.05,1,4,2,44.0608,78.39,1.1856
COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC,2.68,0.09428,20.3,51.64929,,387.12,0,4,5,105.476,48,3.6477
COC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)[N+](=O)[O-],3.13,,,,,272.08,1,4,4,74.0436,81.47,2.8557
COC1=C(C=C(C=C1)C(F)(F)F)N2[C@H](C3=C(C(=CC=C3)F)N=C2N4CCN(CC4)C5=CC(=CC=C5)OC)CC(=O)O,4.64,0.01,,,106.8296671,572.2,1,7,6,145.7438,77.84,5.7074
COC1=C(C=C(C=C1)C=O)O,0.99,,,,,152.05,1,3,2,40.0463,46.53,1.2133
COC1=C(C=C(C=C1)C=O)OC,1.22,,,,,166.06,0,3,3,44.9335,35.53,1.5163
COC1=C(C=C(C=C1)C2(CCC(CC2)C(=O)O)C#N)OC3CCCC3,3.42,0.006,,,,343.18,1,4,5,92.7628,79.55,4.05278
COC1=C(C=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)F)F,3.71,,,,,397.07,1,5,5,91.8402,87.21,3.272
COC1=C(C=C(C=C1)C2=CC3=C(C=C2)C=C(C=C3)C(=O)O)C45CC6CC(C4)CC(C6)C5,6.9,,,,,412.2,1,2,4,122.7453,46.53,6.6814
COC1=C(C=C(C=C1)C2CC(=O)NC2)OC3CCCC3,2.05,0.11,,,,275.15,1,3,4,76.2457,47.56,2.6201
COC1=C(C=C(C=C1)C2NC(=S)N3N2C(=S)NC3C4=CC(=C(C=C4)OC)OC)OC,2.14707,,,,,446.11,2,6,6,119.7194,67.46,2.7136
COC1=C(C=C(C=C1)CC=C)OC,2.44,0.1416,26.56,67.576608,,178.1,0,2,4,53.447,18.46,2.4323
COC1=C(C=C(C=C1)CC2=CN=C(N=C2N)N)OC,0.97,,,,,260.13,2,6,4,73.2088,96.28,1.249
COC1=C(C=C(C=C1)CCNC[C@@H](C2=CC=C(C=C2)O)O)OC,2.6,,,,,317.16,3,5,8,89.1863,70.95,2.2751
COC1=C(C=C(C=C1)CCO[C@@H]2CCCC[C@H]2N3CC[C@H](C3)O)OC,3.43,0.58,6.46,16.436178,6.106753564,349.23,1,5,7,97.4428,51.16,2.6407
COC1=C(C=C(C=C1)Cl)C(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl,3.82,,47.25,120.218175,,364.07,0,3,3,97.5725,32.78,3.9644
COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)N,1.98,,,,,368.06,2,4,6,91.8564,98.49,1.9685
COC1=C(C=C(C=C1)Cl)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3,1.79,0.021,6.62,16.843266,282.6882845,493.14,3,5,8,126.2094,113.6,3.6417
COC1=C(C=C(C=C1)Cl)C(=O)OC,2.05,,,,,200.02,0,3,2,49.3435,35.53,2.1352
COC1=C(C=C(C=C1)CNCC(COC2=CC3=C(C=C2)NC(=O)C=C3)O)OC,1.28,,,,,384.17,3,6,9,107.3232,92.81,2.0748
COC1=C(C=C(C=C1)N)N.O.OS(=O)(=O)O,0.37,,,,,254.06,4,5,1,59.61,167.37,-0.6179
COC1=C(C=C(C=C1)N)N.OS(=O)(=O)O,0.6,,,,,236.05,4,5,1,55.9962,135.87,0.2068
COC1=C(C=C(C=C1)OC(F)(F)F)CN[C@H]2CCCN[C@H]2C3=CC=CC=C3,4.03,0.07996,6.188,15.7441284,,380.17,2,4,6,96.7244,42.52,4.1767
COC1=C(C=C(C=C1)S(=O)(=O)N)C(=O)OC,1,,,,,245.04,1,5,3,55.7067,95.69,0.1292
COC1=C(C=C(C=C1)S(=O)(=O)N2[C@@H]([C@@](C3=C2C=CC(=C3)Cl)(C4=CC=CC=C4Cl)O)C(=O)N5CCC[C@@H]5C(=O)N)OC,2.72,,,,,619.09,2,7,7,152.831,139.47,3.3003
COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC,0.98,,,,,394.19,0,5,2,106.513,51.24,2.1097
COC1=C(C=C2C(=C1)C(=NC(=N2)Cl)N)OC,0.27,,,,,239.05,1,5,2,62.0644,70.26,1.8826
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=CC=C3)Cl)OC,3.51,,,,,315.08,1,5,4,87.3767,56.27,4.044
COC1=C(C=C2C(=C1)C(=O)NC(=O)N2)OC,1.06,,,,,222.06,2,4,2,58.2934,84.18,0.2336
COC1=C(C=C2C(=C1)C3=CC=CC=C3O2)N,2.58,,,,,213.08,1,3,1,64.6844,48.39,3.1768
COC1=C(C=C2C(=C1)CCC2=O)OC,1.86,,,,,192.08,0,3,2,52.1975,35.53,1.8327
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)/C=C/CN4CCCCC4,5.49,0.02,3,7.6329,162.4029309,469.17,2,6,7,128.8434,79.38,5.1551
COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4,2.86,0.089,,,50.07684426,446.15,1,7,8,118.1537,68.74,4.2756
COC1=C(C=C2C(=C1O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)OC2=O)O.O,-1.13,,,,,346.09,5,9,2,75.8543,177.41,-2.0253
COC1=C(C=C2CN(CCC2=C1)C3=NC4=CC(=C(C=C4C(=C3)N)OC)OC)OC,2.53,,,,,395.18,1,7,5,113.5594,79.07,3.4141
COC1=C(C=CC(=C1)/C=C/C(=O)CC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O,2.6,4.14E-08,297,755.6571,,368.13,2,6,8,102.0166,93.06,3.3699
COC1=C(C=CC(=C1)[N+](=O)[O-])N,1.54,,,,,168.05,1,4,2,44.0608,78.39,1.1856
COC1=C(C=CC(=C1)C(CO)CO)NC2=NC=C(C(=N2)C3=CN=C4N3C=CC=C4)Cl,,,19.95,50.758785,,425.13,3,8,7,114.4173,104.8,3.2651
COC1=C(C=CC(=C1)C=C)O,2.23,,,,,150.07,1,2,2,44.7498,29.46,2.0438
COC1=C(C=CC(=C1)C=C2CCCC(=CC3=CC(=C(C=C3)O)OC)C2=O)O,3.49,,,,,366.15,2,5,4,104.1296,75.99,4.335
COC1=C(C=CC(=C1)C=O)O,1.19,0.322,234,595.3662,,152.05,1,3,2,40.0463,46.53,1.2133
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-],3.64,,,,,816.17,0,12,11,202.0608,173.92,0.244
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O,2.51,,,,,296.08,0,6,5,80.545,77.32,3.3054
COC1=C(C=CC(=C1)C2=CC=CC3=C2OC(=CC3=O)N4CCOCC4)NC(=O)CN5CCOCC5,,,27.54,70.070022,,479.21,1,8,6,133.3927,93.48,2.5759
COC1=C(C=CC(=C1)C2=NNC(=O)C=C2)OC(F)F,2.78,,,,,268.07,1,4,4,63.4777,64.21,2.0469
COC1=C(C=CC(=C1)CC=C)O,2.27,0.1922,103.6,263.58948,,164.08,1,2,3,48.5598,29.46,2.1293
COC1=C(C=CC(=C1)CC=C)OC(=O)CC2=CC=CC=C2,4.24,,,,,282.13,0,3,6,82.676,35.53,3.5718
COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O,2.34,0.0501,173,440.1639,,372.16,2,6,10,100.5906,93.06,3.2087
COC1=C(C=CC(=C1)Cl)Cl,3.23,,,,,175.98,0,1,1,43.014,9.23,3.002
COC1=C(C=CC(=C1)Cl)OC2=C(C=C(C=C2)Cl)Cl,5.84,,,,,301.97,0,2,3,74.54,18.46,5.4477
COC1=C(C=CC(=C1)N2C=NC3=C(C2=O)SC(=C3)C4=CC=C(C=C4)Cl)OC[C@@H](C5CC5)O,,,22.91,58.289913,,468.09,1,7,7,126.4408,73.58,4.9259
COC1=C(C=CC(=C1)N2C=NC3=C(C2=O)SC(=C3)C4=CC=C(C=C4)Cl)OC[C@@H](C5CC5)OP(=O)(O)O,,,12.3,31.29489,,548.06,2,8,9,137.3511,120.11,5.0429
COC1=C(C=CC(=C1)N2C=NC3=C(C2=O)SC(=C3)C4=CC=C(C=C4)Cl)OCCN5CCCC5,5.02,,0.4701,1.19607543,,481.12,0,7,7,133.384,56.59,5.2508
COC1=C(C=CC(=C1)N2CC3CNCC(C2)O3)NC4=NC=C(C(=N4)C5=CN=C6N5C=CC=C6)Cl,,,13.8,35.11134,,477.17,2,9,5,131.2484,88.84,3.3739
COC1=C(C=CC(=C1)N2CCN(CC2)C(=O)CO)NC3=NC=C(C(=N3)C4=CN=C5N4C=CC=C5)Cl,,,12.3,31.29489,,493.16,2,9,6,133.3835,108.12,2.8378
COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=CC=N3,1.18,0.41,,,,287.07,1,4,3,78.2091,67.87,2.3709
COC1=C(C=CC(=C1)S(=O)C)C2=NC3=C(N2)C=NC=C3,1.25,0.48,,,,287.07,1,4,3,78.2091,67.87,2.3709
COC1=C(C=CC(=C1C(=O)O)Cl)Cl,2.21,0.1802,0.6483,1.64946969,,219.97,1,2,2,49.9733,46.53,2.7002
COC1=C(C=CC=N1)C2=CC=CC3=C(C4=C(CN(C4=O)C5CCC5)N=C32)N,,,4.88,12.416184,,360.16,1,5,3,103.4509,81.34,3.3959
COC1=C(C=CC2=C3NCCN3C(=NC(=O)C4=CN=C(N=C4)N)N=C21)OCCCN5CCOCC5,0.32,0.158,,,11.79432305,480.22,2,11,7,128.4836,142.01,0.6848
COC1=C(C2=C(CC3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC,2.68,,,,,339.15,0,5,2,92.67,40.16,3.088
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC(=C(C=C4CC3)OC)OC)OC.O.[Cl-],2.91,,,,,405.13,0,4,4,103.1048,72.3,-0.4359
COC1=C(C2=C[N+]3=C(C=C2C=C1)C4=CC5=C(C=C4CC3)OCO5)OC.[Cl-],3.4,,,,,371.09,0,4,2,92.51,40.8,0.1003
COC1=C(N=CN=C1OC)NS(=O)(=O)C2=CC=C(C=C2)N,0.7,,,,,310.07,2,7,5,76.7989,116.43,0.8768
COC1=C(N2[C@@H]([C@@H](C2=O)NC(=O)[C@@H](C3=CCC=CC3)N)SC1)C(=O)O,0.72,0.1,,,0.528881531,365.1,3,6,5,91.1259,121.96,-0.0674
COC1=C(SC=C1)CNCC[C@]2(CCOC3(C2)CCCC3)C4=CC=CC=N4,3.19,0.23,,,36.43497758,386.2,1,5,7,109.4947,43.38,4.6926
COC1=C/C(=C(\N2CCOCC2)/S)/C=CC1=O,1.01,,,,,253.08,1,5,2,67.643,38.77,1.1292
COC1=C2C(=CC(=C1N3CCC/C(=C(/CN)\F)/C3)F)C(=O)C(=CN2C4CC4)C(=O)O,2.57,0.34,,,,419.17,2,6,5,108.5837,97.79,2.9648
COC1=C2C(=CC=C1)SC(=N2)N,1.59,,,,,180.04,1,4,1,50.5844,48.14,1.8871
COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2,1.96,0.09,0,,,216.04,0,4,1,58.808,52.58,2.5478
COC1=C2C=CC(=O)OC2=CC3=C1C=CO3,1.93,,,,,216.04,0,4,1,58.808,52.58,2.5478
COC1=C2CCCCC(C2=NC=C1)S(=O)C3=NC4=CC=CC=C4N3,2.57,,,,,341.12,1,4,3,93.5871,67.87,3.5418
COC1=CC(=C(C=C1)C(=O)C2=C(C=C(C=C2)OC)O)O,3.11,,,,,274.08,2,5,4,72.7501,75.99,2.346
COC1=CC(=C(C=C1)C(=O)C2=CC(=CC=C2)O)OC,2.76,,,,,258.09,1,4,4,71.0853,55.76,2.6404
COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O,3.79,0.00952,15.7,39.94551,,228.08,1,3,3,64.5333,46.53,2.6318
COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2O)O,2.8,,,,,244.07,2,4,3,66.1981,66.76,2.3374
COC1=CC(=C(C=C1)N)[N+](=O)[O-],1.94,,,,,168.05,1,4,2,44.0608,78.39,1.1856
COC1=CC(=C(C=C1)OC)C=O,1.91,,,,,166.06,0,3,3,44.9335,35.53,1.5163
COC1=CC(=C(C=C1)OC)Cl,2.69,,,,,172.03,0,2,2,44.556,18.46,2.3572
COC1=CC(=C(C=C1)OC)N/N=C/2\C(=O)C=CC3=CC=CC=C32,4.48,,,,,308.12,1,5,4,90.1887,59.92,3.1159
COC1=CC(=C(C=C1)OC)OC,1.96,,,,,168.08,0,3,3,46.098,27.69,1.7124
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3=CC=CC=C3)Cl)N.C(=C\C(=O)O)\C(=O)O,3.58,,,,,489.17,4,6,7,129.0352,142.19,3.037
COC1=CC(=C(C=C1C(=O)NC2CN3CCC2CC3)Cl)N.Cl,1.44,,,,,345.1,2,4,3,90.0826,67.59,2.1766
COC1=CC(=C(C=C1C=O)OC)OC,1.4,,,,,196.07,0,4,4,51.4855,44.76,1.5249
COC1=CC(=C(C=C1Cl)OC)Cl,3.16,0.5774,6.309,16.0519887,,205.99,0,2,2,49.566,18.46,3.0106
COC1=CC(=C(C=C1N)OC)Cl,1.5,,,,,187.04,1,3,2,48.9684,44.48,1.9394
COC1=CC(=C(C=C1N)OC)S(=O)(=O)NC2=CC=CC=C2,2.97,,,,,308.08,2,5,5,81.2089,90.65,2.0868
COC1=CC(=CC(=C1)O)O,1.07,,,,,140.05,2,3,1,36.3236,49.69,1.1064
COC1=CC(=CC(=C1)OC)OC,2.35,,,,,168.08,0,3,3,46.098,27.69,1.7124
COC1=CC(=CC(=C1O)C(=O)NCCO)CC=C,1.13,,,,,251.12,3,4,6,67.9788,78.79,0.8514
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)O,1.35,,,,,400.12,2,8,3,98.5176,103.68,2.1062
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3C(COC3=O)C(C4=CC5=C(C=C24)OCO5)O[C@H]6[C@@H]([C@H]([C@H]7[C@H](O6)COC(O7)C8=CC=CS8)O)O,1.65,0.0044,,,,656.16,3,14,6,155.9434,160.83,2.7529
COC1=CC(=CC(=C1OC)C(=O)NCC2CCCN2CC=C)S(=O)(=O)N,1.47,,,,,383.15,2,6,8,98.0444,110.96,0.7314
COC1=CC(=CC(=C1OC)C(=O)O)S(=O)(=O)N,0.58,,,,,261.03,2,5,4,57.8785,115.92,0.0494
COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)N,1.22,,,,,237.1,1,4,5,64.3264,70.78,1.2109
COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@H](C4=CC5=C(C=C24)OCO5)O,2.01,,,,,414.13,1,8,4,103.4048,92.68,2.4092
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCCCCCC2,2.95,,,,,307.18,0,4,4,85.0865,48,3.1187
COC1=CC(=CC(=C1OC)OC)C(=O)N2CCOCC2,0.95,,,,,281.13,0,5,4,72.8205,57.23,1.1848
COC1=CC(=CC(=C1OC)OC)C(=O)NC2CCCNC2,0.91,,,,,294.16,2,5,5,79.4559,68.82,1.1942
COC1=CC(=CC(=C1OC)OC)C(=O)NCCCCCC(=O)O,2.26,,,,,325.15,2,5,10,84.535,94.09,2.0872
COC1=CC(=CC(=C1OC)OC)C(=O)OCCCN2CCCN(CC2)CCCOC(=O)C3=CC(=C(C(=C3)OC)OC)OC,2.04,,,,,604.3,0,12,16,159.492,114.46,3.5399
COC1=CC(=CC(=C1OC)OC)C(=S)N2CCOCC2,1.38,,,,,297.1,0,5,4,80.19,40.16,1.7201
COC1=CC(=CC(=C1OC)OC)C[C@H]2C3=CC(=C(C=C3CCN2)O)O.Cl,1.24,,,,,381.13,3,6,5,101.2693,80.18,2.9749
COC1=CC(=CC(=C1OC)OC)C=CC(=O)N2CCN(CC2)CC(=O)N3CCCC3.C(=C\C(=O)O)\C(=O)O,2.58,,,,,533.24,2,8,9,138.3776,146.15,1.204
COC1=CC(=CC(=C1OC)OC)CC#N,1.17,,,,,207.09,0,4,4,55.415,51.48,1.77848
COC1=CC(=CC(=C1OC)OC)CC2=CN=C(N=C2N)N,0.91,0.5,,,1.622983871,290.14,2,7,5,79.7608,105.51,1.2576
COC1=CC(=CC(=C1OC)OC)CCN.Cl,0.78,,,,,247.1,1,4,5,66.1044,53.71,1.6354
COC1=CC(=CC=C1)Br,3.03,,,,,185.97,0,1,1,40.694,9.23,2.4577
COC1=CC(=CC=C1)OC,2.21,,,,,138.07,0,2,2,39.546,18.46,1.7038
COC1=CC(=CC2=C1OCO2)CC=C,1.93,,,,,192.08,0,3,3,53.018,27.69,2.1524
COC1=CC(=NC(=N1)NC(=O)[N-]S(=O)(=O)C2=C(C=CC=N2)OCC(F)(F)F)OC.[Na+],1.97,0.00376,0,,,459.04,1,9,7,90.4865,143.7,-0.8716
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)CNS(=O)(=O)C)C(=O)OC)OC,1.01,,5.452,13.8715236,,503.08,3,11,9,113.9412,191.98,-0.16
COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)CC2=CC=CC=C2C(=O)OC)OC,2.29,0.00905,1.65,4.198095,,410.09,2,9,7,97.6957,145.81,0.9319
COC1=CC(=NC(=N1)O[C@H](C(=O)O)C(C2=CC=CC=C2)(C3=CC=CC=C3)OC)OC,1.16,,,,,410.15,1,7,9,107.8608,100,2.916
COC1=CC(=NC(=N1)OC2=C(C(=CC=C2)OC3=NC(=CC(=N3)OC)OC)C(=O)[O-])OC.[Na+],3.03,0.0106,0,,,452.09,0,12,9,101.1925,147.07,-1.7469
COC1=CC(=NC=C1)CCC2=NC3=C(N2)C=C(C=N3)Br,,,3.2,8.14176,,332.03,1,4,4,79.7857,63.69,2.9092
COC1=CC(=O)O[C@H](C1)/C=C/C2=CC=CC=C2,2.11,,,,,230.09,0,3,3,65.065,35.53,2.5456
COC1=CC(=O)O[C@H](C1)/C=C/C2=CC3=C(C=C2)OCO3,2.24,,,,,274.08,0,5,3,71.188,53.99,2.2743
COC1=CC(=O)OC(=C1)/C=C/C2=CC=CC=C2,2.86,,,,,228.08,0,3,3,66.9,39.44,2.8188
COC1=CC(=O)OC(C1)CCC2=CC=CC=C2,2.44,,,,,232.11,0,3,4,64.352,35.53,2.465
COC1=CC=C(C=C1)/C=C/C(=O)O,2.67,,,,,178.06,1,2,3,49.6638,46.53,1.793
COC1=CC=C(C=C1)/C=C/C2=CC(=CC(=O)O2)OC,2.42,,,,,258.09,0,4,4,73.452,48.67,2.8274
COC1=CC=C(C=C1)/C=C\2/C(=O)NC(=O)N2,,,39.81,101.288583,,218.07,2,3,2,57.6454,67.43,0.8755
COC1=CC=C(C=C1)[C@H]2[C@H](C(=O)NC3=CC=CC=C3S2)O,2.97,,,,,301.08,2,4,2,82.6705,58.56,2.8416
COC1=CC=C(C=C1)C#N,1.7,,,,,133.05,0,2,1,37.709,33.02,1.56688
COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC,5.73,7.84E-07,0,,,380.12,0,3,6,110.751,27.69,5.8678
COC1=CC=C(C=C1)C(=O)N2CCCC2=O,0.39,,,,,219.09,0,3,2,58.2715,46.61,1.4578
COC1=CC=C(C=C1)C(=O)N2CCN(CC2)CC(=O)N3CCOCC3,0.73,,,,,347.18,0,5,4,92.7365,62.32,0.3118
COC1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3C(=C2C#N)NCC4=CC=CC=C4,4.02,,,,,408.16,2,5,6,121.1739,87.04,4.97948
COC1=CC=C(C=C1)C(=O)OC,2.27,,,,,166.06,0,3,2,44.3335,35.53,1.4818
COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl,5.08,0.0171,12.5,31.80375,,344.01,0,2,4,88.121,18.46,5.2059
COC1=CC=C(C=C1)C(C2CC2)(C3=CN=CN=C3)O,1.91,,,,,256.12,1,4,4,70.7488,55.24,2.1311
COC1=CC=C(C=C1)C=CC(=O)C2=C(C=C(C=C2)OC)OC,3.44,,,,,298.12,0,4,6,85.9045,44.76,3.6085
COC1=CC=C(C=C1)C=O,1.76,,,,,136.05,0,2,2,38.3815,26.3,1.5077
COC1=CC=C(C=C1)C2=C(ON=C2C3=CC=C(C=C3)OC)CC(=O)O,4.12,,,,,339.11,1,5,6,91.8188,81.79,3.6529
COC1=CC=C(C=C1)C2=CC(=S)SS2,3.82,,,,,239.97,0,4,2,65.018,9.23,4.21469
COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O,2.94,,,,,268.07,1,4,2,76.1368,59.67,3.1742
COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O,3.14,0.0203,230,585.189,,284.07,2,5,2,77.8016,79.9,2.8798
COC1=CC=C(C=C1)C2C(=O)C3=CC=CC=C3C2=O,2.88,,,,,252.08,0,3,2,70.838,43.37,2.858
COC1=CC=C(C=C1)CC#N,1.7014,,,,,147.07,0,2,2,42.311,33.02,1.76128
COC1=CC=C(C=C1)CC=C,3.02,,,,,148.09,0,1,3,46.895,9.23,2.4237
COC1=CC=C(C=C1)CCN2CCC(CC2)NC3=NC4=CC=CC=C4N3CC5=CC=C(C=C5)F,5.59,0.32,,,,458.25,1,5,8,135.0177,42.32,5.3513
COC1=CC=C(C=C1)CCO,1.46,,,,,152.08,1,2,3,43.7838,29.46,1.23
COC1=CC=C(C=C1)CNC(=O)CSC2=NC3=C(S2)N=CC=C3,,,60.26,153.319518,,345.06,1,6,6,92.9797,64.11,3.1084
COC1=CC=C(C=C1)CO,1.1,0.9392,90.03,229.063329,,138.07,1,2,2,38.9168,29.46,1.1875
COC1=CC=C(C=C1)COC=O,1.79,,,,,166.06,0,3,4,43.847,35.53,1.3682
COC1=CC=C(C=C1)N=[N+](C2=CC=C(C=C2)OC)[O-],3.06,,,,,258.1,0,4,4,71.3634,56.89,3.6295
COC1=CC=C(C=C1)N2C(=CC(=N2)C(F)F)C3=CC=C(C=C3)S(=O)C,3.75,,,,,362.09,0,4,5,92.8414,44.12,4.2229
COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)N,2.51,0.13,,,4.051163148,459.19,1,6,5,126.6604,110.76,2.6996
COC1=CC=C(C=C1)NC(=O)C=C,1.37,,10.72,27.274896,,177.08,1,2,3,51.8207,38.33,1.8197
COC1=CC=C(C=C1)NC2=CC=C(C=C2)OC,2.71,,,,,229.11,1,3,4,69.2707,30.49,3.4474
COC1=CC=C(C=C1)O,1.58,,36,91.5948,,124.05,1,2,1,34.6588,29.46,1.4008
COC1=CC=C(C=C1)OC,2.04,,,,,138.07,0,2,2,39.546,18.46,1.7038
COC1=CC=C(C2=CC=CC=C21)C(=O)CCC(=O)O,3.2,,,,,258.09,1,3,5,71.7003,63.6,2.8959
COC1=CC=CC(=C1)C=O,1.71,,,,,136.05,0,2,2,38.3815,26.3,1.5077
COC1=CC=CC(=C1)C2=C(C=C(C=C2)/C=C\CN3CCCCCC3)Cl.Cl,5.49,,,,,391.15,0,2,5,114.63,12.47,6.3266
COC1=CC=CC(=C1)N,0.93,,,,,123.07,1,2,1,37.4064,35.25,1.2774
COC1=CC=CC(=C1)O,1.34,,,,,124.05,1,2,1,34.6588,29.46,1.4008
COC1=CC=CC(=C1O)O,0.94,,,,,140.05,2,3,1,36.3236,49.69,1.1064
COC1=CC=CC(=C1OC)[C@@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)O,3.11,0.5097,5.464,13.9020552,,373.21,1,4,7,103.7738,41.93,3.831
COC1=CC=CC=C1[N+](=O)[O-],1.73,,,,,153.04,0,3,2,39.6484,52.37,1.6034
COC1=CC=CC=C1C(=O)OC,2.04,,,,,166.06,0,3,2,44.3335,35.53,1.4818
COC1=CC=CC=C1C=O,1.72,,,,,136.05,0,2,2,38.3815,26.3,1.5077
COC1=CC=CC=C1C2=CSC(=N2)N3C(=C(C=N3)C#N)N,,,54.95,139.809285,,297.07,1,7,3,80.3514,89.75,2.45828
COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC(=C(C(=C3)OC)OC)OC)O,2.84,,,,,432.23,1,8,10,119.2468,72.86,2.2829
COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC=CC4=CC=CC=C43)O,3.7,0.008,,,,392.21,1,5,7,117.0968,45.17,3.4103
COC1=CC=CC=C1N2CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F,3.6,,,,,356.19,0,4,7,101.6115,32.78,3.6194
COC1=CC=CC=C1N2CCNCC2.Cl,1.67,,,,,228.1,1,3,2,65.3247,24.5,1.5266
COC1=CC=CC=C1NC(=O)C2=CC3=CC=CC=C3C=C2O,3.97,,,,,293.11,2,3,3,86.56,58.56,3.8063
COC1=CC=CC=C1O,1.32,0.569,44.9,114.23907,,124.05,1,2,1,34.6588,29.46,1.4008
COC1=CC=CC=C1OC,1.6,,,,,138.07,0,2,2,39.546,18.46,1.7038
COC1=CC=CC=C1OC(=O)OC2=CC=CC=C2OC,2.74,,,,,274.08,0,5,4,72.64,53.99,3.2816
COC1=CC=CC=C1OCC(CO)O,1.39,,,,,198.09,2,4,5,51.5816,58.92,0.4272
COC1=CC=CC=C1OCC(COC(=O)N)O,0.61,0.52,,,9.314093925,241.1,2,5,6,60.0312,91.01,0.5302
COC1=CC=CC=C1OCC2CNC(=O)O2,1.24,,,,,223.08,1,4,4,56.7607,56.79,1.1824
COC1=CC=CC2=C1[C@@H]3CN(C[C@@H]3CO2)CCCCN4C(=O)C5=C(C6=NC(=CN=C6S5)C7=CC=CC=C7)NC4=O.Cl,2.74812,,,,,591.17,1,9,7,162.8797,102.34,4.6801
COC1=CC=CC2=C3C(=C(C=C21)[N+](=O)[O-])C(=CC4=C3OCO4)C(=O)[O-].[Na+],1.91,,,,,363.04,0,7,3,85.1139,110.96,-0.994
COC1=CC2=C(C=C1)C(=O)CCC2,2.62,,,,,176.08,0,2,1,50.2625,26.3,2.2142
COC1=CC2=C(C=C1)C=C(C=C2)C=O,2.79,,,,,186.07,0,2,2,55.8875,26.3,2.6609
COC1=CC2=C(C=C1)N=C(S2)N,2.2,,,,,180.04,1,4,1,50.5844,48.14,1.8871
COC1=CC2=C(C=C1)N=C(S2)NC(=O)NC3=CC=CC=C3,2.8,,,,,299.07,2,4,3,85.2554,63.25,3.9489
COC1=CC2=C(C=C1)NC=C2C(CN)C(=O)OC.Cl,1.34,,,,,284.09,2,4,4,75.9101,77.34,1.8136
COC1=CC2=C(C=CC(=O)O2)C(=C1)OC,1.82,,,,,206.06,0,4,2,55.588,48.67,1.8102
COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F,4.8,0.003,6.76,17.199468,127.7158549,501.17,2,6,8,136.6894,98.78,5.5408
COC1=CC2=CC=CC=C2C=C1,3.47,,,,,158.07,0,1,1,50.5,9.23,2.8484
COC1=CN=C(N=C1)NS(=O)(=O)C2=CC=C(C=C2)N,0.41,,,,,280.06,2,6,4,70.2469,107.2,0.8682
COC1=CN=C(N2C1=NC(=N2)NS(=O)(=O)C3=C(C=CC=C3OCC(F)F)C(F)(F)F)OC,2.48,0.01009,0,,,483.06,1,9,8,97.6375,116.94,2.605
COC1=CNC=CC1=O,0.326811,,,,,125.05,1,2,1,33.6147,42.09,0.3835
COC1=NC(=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N)OC,1.63,,,,,310.07,2,7,5,76.7989,116.43,0.8768
COC1=NC(=NC2=C1N=CN2[C@H]3[C@H]([C@@H]([C@H](O3)CO)O)O)N,-0.88,0.8,,,1850.78125,297.11,4,10,3,69.2968,148.77,-1.9714
COC1=NC(=NC2=C1NC=N2)N,-0.36,,,,,165.07,2,5,1,42.6481,89.71,-0.0563
COC1=NC=C(C2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3F)F)F,1.51,,,,,359.03,1,7,4,74.4585,98.48,1.351
COC1=NC=CN=C1NS(=O)(=O)C2=CC=C(C=C2)N,0.7,,,,,280.06,2,6,4,70.2469,107.2,0.8682
COC1=NC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N,0.7,,,,,280.06,2,6,4,70.2469,107.2,0.8682
COC1=NN(C(=O)S1)CSP(=S)(OC)OC,2.2,0.2685,3.924,9.9838332,,301.96,0,9,6,68.82,62.58,1.5214
COC1=NN=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)N,0.32,,,,,280.06,2,6,4,70.2469,107.2,0.8682
COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(C)cnc2O)cc1C(C)(C)C,5.2,,10,25.443,,466.19,2,5,6,135.1633,88.52,5.61062
COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(Cl)cnc2O)cc1C(C)(C)C,5.54,,9,22.8987,,486.14,2,5,6,135.4363,88.52,5.9556
COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)cnc2O)cc1C(C)(C)C,5.03,,10,25.443,,470.17,2,5,6,130.3843,88.52,5.4413
COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)cnc2O)cc1C1(Cl)CC1,4.96,,9,22.8987,,488.1,2,5,7,128.4493,88.52,5.3717
COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc(C)nc2O)cc1C(C)(C)C,5.2,,6,15.2658,,466.19,2,5,6,135.1633,88.52,5.61062
COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cccnc2O)cc1C1(C)COC1,3.88,,2,5.0886,,466.16,2,6,7,129.8973,97.75,4.2926
COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ccnnc2O)cc1C(C)(C)C,4.28,,21,53.4303,,453.17,2,6,6,128.2213,101.41,4.6972
COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cnc(O)nc2O)cc1C(C)(C)C,3.58,,4,10.1772,,469.17,3,7,6,129.8861,121.64,4.4028
COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)cc1C(C)(C)C,4.28,,20,50.886,,453.17,2,5,6,129.3822,101.15,4.2849
COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2ncnnc2O)cc1C(C)(C)C,3.68,,7,17.8101,,454.17,2,7,6,126.0163,114.3,4.0922
COc1c([C@@H]2c3ccc4n[nH]cc4c3C[C@@H](C)N2CC(C)(F)F)ccc(/C=C/C(=O)O)c1F,4.8,0.0082,,,,459.18,2,4,6,118.0515,78.45,4.7996
COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(C[C@H](C)O)C1,2.64,0.42,,,,455.18,2,9,6,121.8662,126.11,2.6399
COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)C)c1,4.06,0.089,,,,479.18,1,8,5,132.2749,112.05,4.06044
COc1c([C@H](C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN=C(O)C1,2.9,0.1,,,,414.16,2,7,4,113.3152,111.44,3.74044
COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)cn1,3.84,0.22,,,,465.17,2,8,6,127.1866,130.05,3.8378
COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1,3.54,0.14,,,,472.11,2,9,6,122.2789,143.88,3.5395
COc1c([C@H](C)Nc2ncnc3[nH]cnc23)cc(Cl)c(C)c1-c1ccc(S(C)(=O)=O)cc1,4.57,0.013,,,,471.11,2,7,6,125.0082,109.86,4.56692
COc1c([C@H](C)Nc2ncnc3[nH]cnc23)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1,3.96,0.12,,,,472.11,2,8,6,122.8032,122.75,3.96192
COc1c([C@H](C)Nc2ncnc3[nH]cnc23)cc(Cl)c(C)c1-c1cnn(C)c1,3.9,0.029,,,,397.14,2,7,5,108.6644,93.54,3.89692
COc1c(C(C)(C)C)cc(-n2ccc(O)nc2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12,3.42,,7.9,20.09997,,494.16,2,8,5,135.9543,123.41,3.8309
COc1c(C(F)(F)F)cc(-n2ccc(O)nc2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12,3.14,,1.5,3.81645,,506.09,2,8,5,122.2563,123.41,3.5522
COc1c(C2(C(F)F)CC2)cc(-n2ccc(O)nc2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12,3.42,,0.1,0.25443,,528.13,2,8,7,134.1703,123.41,3.8301
COc1c(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc(-n2cnc(C)c2)c1F,4.81,0.009,,,,532.16,0,7,5,125.993,78.07,4.80882
COc1c(CC(F)(F)F)cc(-n2ccc(O)nc2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12,3.23,,0.8,2.03544,,520.1,2,8,6,127.0133,123.41,3.6382
COc1c(N=C(O)c2ccc(C)c(N3C=C(C(O)=NCC(C)(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O,3.76,0.08,,,,572.28,5,8,8,161.3845,147.88,4.98212
COc1c(N=C(O)c2ccc(C)c(N3C=C(C(O)=NCC(C)(C)CN(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O,3.3,0.34,,,,615.32,5,9,11,174.2645,151.12,4.52382
COc1c(N=C(O)c2ccc(C)c(N3C=C(C(O)=NCC(C)(C)O)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O,2.48,0.34,,,,574.26,6,9,9,158.2273,168.11,3.70692
COc1c(N2C[C@@H](C)C[C@H](N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12,2.22,0.84,,,,371.18,2,6,4,103.9597,97.79,2.2167
COc1c(N2C[C@@H](N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.Cl.O,2.06,0.582,,,,459.14,2,6,4,112.9445,129.29,1.6549
COc1c(N2CC[C@@H](C3(N)CC3)C2)ccc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12,2.31,0.35,,,,401.18,2,6,5,106.7417,97.79,2.3088
COc1c(N2CC3(CC3)[C@](C)(N)C2)c(F)cc2c(=O)c(C(=O)O)cn([C@@H]3C[C@@H]3F)c12.O,2.45,0.653,,,,437.18,2,6,4,110.3135,129.29,1.6232
COc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1C[C@@H]2COC[C@@H](C1)N2C(=O)OC1(C)CC1,3.07,0.145,,,,536.17,1,10,7,129.3805,129.18,3.0711
COc1c[nH]c(=Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)cn1,3.68,0.017,,,,414.18,1,7,4,118.3687,88.52,3.0975
COc1cc(/C=C/C(=O)O)c(F)cc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(C)(F)F,4.8,0.012,,,,459.18,2,4,6,118.0515,78.45,4.7996
COc1cc(/C=C/C(=O)O)cc(F)c1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(C)(F)F,4.8,0.007,,,,459.18,2,4,6,118.0515,78.45,4.7996
COc1cc(/C=C/C(=O)O)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(C)(C)F,4.75,0.0098,,,,437.21,2,4,6,122.6595,78.45,4.7534
COc1cc(/C=C/C(=O)O)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(C)(F)F,4.66,0.0092,,,,441.19,2,4,6,118.0935,78.45,4.6605
COc1cc(/C=C/C(=O)O)ccc1[C@]1(C)c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(C)(C)F,4.93,0.077,,,,451.23,2,4,6,127.2705,78.45,4.9275
COc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(C#N)ccc3nc2OC)c2cccc3c2OCCO3)cc(OC)n1,4.27,0.0015,,,,570.25,1,10,10,156.6938,119.19,4.26988
COc1cc([C@](O)(CCN(C)C)[C@H](c2cc(OC(C)C)cnc2OC)c2cc3cc(C#N)ccc3nc2OC)cc(OC)n1,4.69,0.0014,,,,601.29,1,11,13,165.8148,132.08,4.68948
COc1cc([C@H](c2cc3cc(Br)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OC(C)C)n1,7.52,,,,,632.19,1,7,11,169.8778,77.19,7.5193
COc1cc([C@H](c2cc3cc(C#N)ccc3cc2OC)[C@@](O)(CCN(C)C)c2cccc3ccoc23)cc(OC(C)C)n1,6.63,,,,,579.27,1,8,11,166.8928,100.98,6.62848
COc1cc(C(=N)O)nc(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c1,0.8,0.151,,,,365.14,3,5,3,99.7643,106.74,1.58527
COc1cc(C(=O)/C=C/c2ccc(F)cc2)cc(OC)c1OC,3.75,0.01,,,,316.11,0,4,6,85.8625,44.76,3.7476
COc1cc(C(=O)N2C[C@H](C)OC[C@@H]2CCO)cc2nc(N[C@H](CF)c3cccc(Cl)c3)oc12,4.22,0.22,,,,491.16,2,7,8,126.293,97.06,4.2244
COc1cc(C(O)=NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1,1.96,0.31,,,,386.19,1,7,7,106.4908,88.66,2.53172
COc1cc(C(O)=NCCN2CCC(OC(O)=Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNC[C@H](O)c1ccc(O)c2nc(O)ccc12,5.83,0.01,,,,739.28,6,10,13,205.9247,172.49,6.8295
COc1cc(C)c2nc3[nH][nH]c(C)c-3c(=NC3CCOCC3)c2c1,3.33,,1.7,4.32531,,326.17,2,4,2,92.4964,75.29,2.70094
COc1cc(C)c2nc3n[nH]c(C)c3c(CN3CCCOCC3)c2c1,2.96,,8.15,20.736045,,340.19,1,5,3,98.1337,63.27,2.95884
COc1cc(C)nc(O)c1CN=C(O)c1c(C)n([C@H](C)C2CCOCC2)c2ccccc12,3.87,0.1,,,,437.23,2,6,6,124.9896,89.1,4.85974
COc1cc(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c(F)cn1,6.18,0.0003,,,,461.2,1,4,8,126.5798,68.65,6.1769
COc1cc(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)ccn1,6.04,0.0004,,,,443.21,1,4,8,126.6218,68.65,6.0378
COc1cc(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2F)c(F)cn1,6.32,0.0005,,,,479.19,1,4,8,126.5378,68.65,6.316
COc1cc(-c2ccc3c(n2)[C@@H](C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC,3.64,,4,10.1772,,433.14,0,7,5,104.0785,82.37,3.641
COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1,4.67,0.009,,,,514.17,0,7,5,126.035,78.07,4.66972
COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1,4.06,0.024,,,,515.17,0,8,5,123.83,90.96,4.06472
COc1cc(-c2cnc3[nH]cc(-c4ccc(=N)[nH]c4)c3c2)cc(OC)c1OC,3.9,0.012,,,,376.15,3,5,5,106.8271,96.01,3.73027
COc1cc(-c2cnc3[nH]cc(-c4cnc(=N)[nH]c4)c3c2)cc(OC)c1OC,3.29,0.02,,,,377.15,3,6,5,104.6221,108.9,3.12527
COc1cc(-c2nc3n(n2)CCC[C@H]3c2ccc(F)cc2C)ccc1-n1cnc(C)c1,4.82,0.027,,,,417.2,0,6,4,116.083,57.76,4.82104
COc1cc(-c2ncc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2CC(C)C)c(F)cn1,5.43,0.0012,,,,479.22,1,6,11,128.8068,94.43,5.4321
COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1N=C(O)OC(C)(C)C,3.46,0.191,,,,510.31,2,10,7,145.4342,127.15,3.4707
COc1cc(Cc2c[nH]c(=N)[nH]c2=N)c2c(c1OC)OC(C1CC1)C=C2,2.43,0.07,,,,354.17,4,5,5,95.3788,106.97,2.09394
COc1cc(CN2CCO[C@H](COc3cccc(F)c3)C2)ccc1Cl,3.77,0.011,,,,365.12,0,4,6,94.916,30.93,3.7675
COc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1Cl,3.63,0.01,,,,347.13,0,4,6,94.958,30.93,3.6284
COc1cc(N(CC2CC2)c2ccc(Cl)c3ccccc23)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O,5.35,0.0066,,,,450.13,1,5,8,123.0403,79.73,5.3483
COc1cc(N=C(O)[C@H](N)CC(C)C)ccc1-c1cn[nH]c1,2.4,0.18,,,,302.17,3,4,6,87.7299,96.52,3.0467
COc1cc(N=C(O)[C@H](N)CC(C)C)ccc1-c1cnco1,2.66,0.063,,,,303.16,2,5,6,85.6452,93.87,3.3116
COc1cc(N=C(O)c2ccccn2)ccc1Cl,3,0.022,,,,262.05,1,3,3,71.0668,54.71,3.3799
COc1cc(N=C(O)c2ccccn2)ccc1F,2.48,0.051,,,,246.08,1,3,3,66.0148,54.71,2.8656
COc1cc(N=c2[nH]c(N3C[C@H](C)N[C@H](C)C3)ncc2F)ccc1NC(=O)c1ccc(C2=CCCC2)s1,5.44,0.076,,,,522.22,3,7,6,145.1356,94.64,4.8575
COc1cc(N=c2[nH]c3c(cc2F)ncn3[C@@H](CO)c2ccc(F)cn2)[nH]n1,2.16,0.15,,,,387.13,3,7,5,93.8242,117,1.5834
COC1CC(n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(=NCCN(C)C)[nH]c5)cc4c32)C1,3.41,,2.8,7.12404,,464.23,1,7,6,130.2767,80.44,2.8346
COC1CC(n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(N=C(O)CCCN(C)C)nc5)cc4c32)C1,3.72,,6.5,16.53795,,506.24,1,8,8,142.2488,97.77,4.369
COc1cc(N2CC(N=C(O)c3ccc4nc(C)cc(C)c4c3)C2)c(Cl)cn1,3.53,0.002,,,,396.14,1,5,4,112.1828,70.84,4.10204
COc1cc(N2CC(N=C(O)c3ccc4nn(C)c(C)c4c3N)C2)c(Cl)cn1,2.14,0.045,,,,400.14,2,7,4,110.8292,101.79,2.71432
COc1cc(N2CC(N=C(O)c3ccc4nnc(C)c(C)c4c3)C2)c(Cl)cn1,2.92,0.038,,,,397.13,1,6,4,109.9778,83.73,3.49704
COc1cc(N2CC(N=C(O)c3cn4c(C)c(C)nc4cn3)C2)c(Cl)cn1,2.02,0.045,,,,386.13,1,7,4,103.4268,88.14,2.59654
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(=Nc2ccccc2S(=O)(=O)C(C)C)[nH]1,5.02,0.01,,,,613.26,2,9,8,168.1662,106.16,4.446
COc1cc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(O)=NC3(C#N)CC3)[C@H](C)C2)ccc1C1CC1,3.59,0.081,25,63.6075,,464.28,1,5,6,131.4468,89.16,4.42878
COc1cc(N2CCN(C[C@H](C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1,3.05,0.17,,,,565.25,2,10,9,158.2803,115.54,3.0471
COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(C)(C)F,5.11,0.14,,,,497.3,2,5,9,140.4324,56.42,5.1113
COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(C)(F)F,5.02,0.043,,,,501.27,2,5,9,135.8664,56.42,5.0184
COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(F)(F)CO,3.99,0.23,,,,517.27,3,6,10,137.2782,76.65,3.9908
COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(F)(F)F,4.93,0.06,,,,505.25,2,5,8,131.3004,56.42,4.9255
COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(F)F,4.63,0.12,,,,487.26,2,5,9,131.2494,56.42,4.6283
COc1cc(NC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC1(F)CC1,4.87,0.34,,,,495.28,2,5,9,138.3184,56.42,4.8653
COc1cc(NS(C)(=O)=O)cc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1,5.54,0.0019,,,,646.08,1,8,13,150.036,127.1,5.5379
COc1cc(OC)c(/C=C/S(=O)(=O)Nc2ccc(OC)c(N)c2)c(OC)c1,2.72,0.0033,,,,394.12,2,7,8,105.0809,109.11,2.7158
COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1,3.08,0.17,,,,482.24,1,8,8,135.9368,84.61,3.08114
COc1cc(OC)cc(C(O)=Nc2ccc(C)c(C(O)=Nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3)c2)c1,4.8,0.032,,,,581.28,3,9,9,169.8433,127.93,5.57022
COc1cc(OC)nc(-c2nc(N3CC[C@@H](N=C(O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](OC)C3)sc2C(=O)O)n1,3.28,0.036,,,,570.09,3,10,8,139.3338,155.28,3.85732
COc1cc(OC2CN(CCCF)C2)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC1(F)CC1,4.83,0.11,,,,496.26,1,5,9,135.3237,53.62,4.8322
COc1cc(OCc2cc[nH]c(=N)c2Cl)cc2sc(=N[C@@H]3CCCC[C@H]3O)[nH]c12,4.23,0.013,,,,434.12,4,6,5,112.5429,106.48,3.48217
COc1cc(OCc2cc[nH]c(=N)n2)c(Cl)c2sc(=N[C@H]3CCCC[C@@H]3O)[nH]c12,3.62,0.028,,,,435.11,4,7,5,110.3379,119.37,2.87717
COc1cc(OCc2ccnc(Nc3cnn(C)c3)n2)cc2sc(=N[C@H]3CCCC[C@@H]3O)[nH]c12,3.87,-4.3875,,,,481.19,3,10,7,129.4082,122.47,3.2883
COc1cc(OCCN2CC(CF)C2)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(C)(C)F,4.94,0.065,,,,498.28,1,5,9,137.3897,53.62,4.9357
COc1cc(OCCN2CC(CF)C2)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC(C)C,4.84,0.52,,,,480.29,1,5,9,137.0407,53.62,4.8436
COc1cc(OCCN2CC(CF)C2)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC1(F)CC1,4.69,0.21,,,,496.26,1,5,9,135.2757,53.62,4.6897
COc1cc(OCCN2CC(CF)C2)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC1(F)COC1,3.93,0.25,,,,512.26,1,6,9,136.8607,62.85,3.9261
COc1cc(OCCNCCCF)ccc1[C@@H]1c2ccc3n[nH]cc3c2C[C@@H](C)N1CC1(F)CC1,4.74,0.18,,,,484.26,2,5,11,132.8324,62.41,4.7376
COc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(Cl)cc3F)c2cc1OC,3.89,0.034,,,,375.08,3,4,4,97.4932,90.69,4.09337
COc1cc2[nH]cc(C(=O)N(C)C)c(=Nc3ccc(Cl)cc3F)c2cc1OC,4.49,0.066,,,,403.11,1,4,4,106.0532,66.92,3.9118
COc1cc2c(c(OC)n1)[C@]1(O)[C@H](O)[C@H](CN(C)C)[C@@H](c3ccccc3)[C@]1(c1ccc(C#N)cc1)O2,2.78,0.332,,,,487.21,2,8,6,131.9346,108.07,2.78208
COc1cc2c(cc1F)ncc(=O)n2C[C@H](N)C1CCC(NCc2ncc3c(n2)N=C(O)CO3)CC1,1.34,0.56,,,,497.22,3,10,7,130.3249,149.77,1.9905
COc1cc2c(cc1OCC(O)CO)Cc1c-2[nH][nH]c1=NCc1c(Cl)cccc1Cl,3.64,0.13,,,,449.09,4,5,7,114.254,102.86,3.0623
COc1cc2c(N=c3cc(CC(O)=Nc4cccc(F)c4)[nH][nH]3)ncnc2cc1OCCCN1CCC[C@@H]1CO,,0.05,,,,549.25,4,8,11,148.077,144.24,3.7224
COc1cc2c(N=c3cc(CC(O)=Nc4cccc(F)c4F)[nH][nH]3)ncnc2cc1OCCCN1CCC[C@@H]1CO,3.79,0.15,,,,567.24,4,8,11,148.035,144.24,3.8615
COc1cc2cc(c1Cl)N(C)C(=O)C[C@@H](OC(=O)[C@@H](C)N(C)C(=O)CCSSCCCC(O)=NCCC(=O)N(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(O)=N[C@@H](C)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@H]1CSCCC(=O)N3CN4CN(C3)C(=O)CCSC[C@H](N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]3CCCN3C(=O)[C@H](CC(=N)O)N=C(O)[C@H](C(C)C)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]3CCCN3C1=O)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@H](CC(=O)O)C(O)=N[C@@H](CC1CCc3ccccc31)C(O)=NC(CCCCNC(=N)N)C(O)=N[C@H](C(=N)O)CSCCC4=O)[C@@]1(C)O[C@@H]1[C@@H](C)[C@H]1C[C@](O)(N=C(O)O1)[C@@H](OC)/C=C/C=C(\C)C2,,0.44,,,,3988.84,31,55,70,1046.1603,1321.6,9.04648
COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2c1OCCO2,6.66,,,,,575.17,1,5,8,155.7218,51.16,6.66192
COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2c1OCO2,6.62,,,,,561.15,1,5,8,150.8548,51.16,6.61942
COc1cc2ccc(Br)cc2cc1[C@@H](c1cccc(OC)c1F)[C@@](O)(CCN(C)C)c1cccc2c1CCC2,7.22,,,,,591.18,1,4,9,158.5298,41.93,7.2187
COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1ccc2occc2c1,7.33,,,,,543.14,1,4,8,149.7668,45.84,7.3285
COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2c1CCC2,7.07,,,,,543.18,1,3,8,152.0198,32.7,7.071
COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2c1CCN2C,6.57,0.014,,,,558.19,1,4,8,156.9688,35.94,6.5746
COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccoc12,7.33,,,,,543.14,1,4,8,149.7668,45.84,7.3285
COc1cc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccsc12,7.8,,,,,559.12,1,4,8,155.3778,32.7,7.797
COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cc2ccccc2o1,6.74,,,,,604.16,1,7,10,160.6658,77.19,6.7407
COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1ccc2occc2c1,6.74,,,,,604.16,1,7,10,160.6658,77.19,6.7407
COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2ccoc12,6.74,0.0014,,,,604.16,1,7,10,160.6658,77.19,6.7407
COc1cc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1ccnc2c1OCCO2,5.16,0.0004,,,,623.16,1,9,10,159.6788,95.4,5.1607
COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(C)c1)[C@@](O)(CCN(C)C)c1cccc2c1OCO2,5.73,0.0002,,,,508.24,1,6,8,147.8698,74.95,5.7286
COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(F)c1)[C@@](O)(CCN(C)C)c1cc2ccccc2o1,6.58,,,,,508.22,1,5,8,146.7398,69.63,6.57678
COc1cc2ccc(C#N)cc2cc1[C@@H](c1cccc(F)c1)[C@@](O)(CCN(C)C)c1cccc2ccoc12,6.58,,,,,508.22,1,5,8,146.7398,69.63,6.57678
COc1cc2ccc(C#N)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc2c1OCC2,5.04,0.0057,,,,553.26,1,8,10,157.1078,97.07,5.03858
COc1cc2n[nH]cc2c2c1[C@@H](c1ccc(NC3CN(CCCF)C3)cn1)N(CC(F)(F)F)[C@H](C)C2,4.32,0.32,,,,506.24,2,6,8,129.0954,69.31,4.3205
COc1cc2nc(O)c([C@H](C)N=c3nc(OC)c(C#N)c[nH]3)cc2cc1Cl,3.03,0.0144,,,,385.09,2,7,4,98.8025,116.41,2.86768
COc1cc2nc[nH]c(=Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@H]1C(=N)O,3.62,0.05,,,,429.14,3,5,5,113.0662,97.59,4.09607
COc1cc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2cc1N=C(O)C#CCCN1CCOCC1,4.35,0.021,,,,551.22,2,8,8,156.377,118.4,4.9967
COc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OC,1.87,0.133,,,,349.13,2,8,4,93.2004,114.59,1.70227
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(=N)O)CC1,3.5,0.047,,,,459.15,3,7,7,121.2282,103.59,4.55297
COc1ccc([C@@H](Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)[C@H](C)N=C(O)C2CC2)cn1,4.6,0.0015,,,,460.19,1,6,8,127.4358,81.76,5.4433
COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F,3.47,0.05,,,,456.22,2,5,9,120.9895,95,3.4736
COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1,2.73,0.12,,,,439.22,2,6,9,118.8265,107.89,2.7295
COc1ccc([C@H](CC(=O)O)N2CCN(CCCc3nc4c(cc3C)CCCN4)C2=O)cn1,3.04,0.22,,,,453.24,2,6,9,123.5635,107.89,3.03792
COc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1NS(C)(=O)=O,5.54,0.0025,,,,646.08,1,8,13,150.036,127.1,5.5379
COc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC,6.18,0.0015,,,,583.1,0,7,12,138.1215,90.16,6.175
COc1ccc(C(O)=NC2CC2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1,3.45,,15,38.1645,,486.19,2,6,8,130.8726,83.75,4.025
COc1ccc(C(O)=NCc2cc(C(C)C)no2)cc1OC1CCN(C)CC1,3.21,0.67,,,,387.22,1,6,7,107.6028,80.32,3.7844
COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1,4.13,0.093,6.2,15.77466,,393.14,2,4,8,113.8292,72.55,4.1322
COc1ccc(-c2c(Nc3ccccn3)nc3c(C4=CCCCC4)c(-c4ccccc4)[nH]n3c2=O)cc1,6.46,0.015,,,,489.22,2,6,6,147.2014,84.31,6.4612
COc1ccc(-c2cc(C(=N)O)nc3cc(COc4ccc(C(F)(F)F)nc4)nn23)c(F)c1,3.64,0.03,,,,461.11,2,7,6,107.9615,105.62,4.42017
COc1ccc(-c2cc(C(=N)O)nc3cc(COc4ccnc(C(F)(F)F)c4)nn23)c(F)c1,3.64,0.03,,,,461.11,2,7,6,107.9615,105.62,4.42017
COc1ccc(-c2cc(C(=N)O)nc3cc(COc4ccnc(C)c4)nn23)c(F)c1,2.93,0.03,,,,407.14,2,7,6,107.6965,105.62,3.70979
COc1ccc(-c2cc(CC[C@](C)(C(O)=NO)S(C)(=O)=O)on2)c(F)c1,1.73,0.072,,,,386.09,2,7,7,91.8691,122.22,2.5709
COc1ccc(-c2cc(O)nc(=S)n2CC(=N)O)c(OC)c1,1.08,0.5,,,,321.08,3,7,5,83.6213,100.59,2.53766
COc1ccc(-c2cc(O)nc(=S)n2CC(O)=NCCN)c(OC)c1,0.66,0.9,,,,364.12,3,8,7,97.251,115.12,1.91759
COc1ccc(-c2cc(O)nc(=S)n2CCN)c(OC)c1,1.55,0.7,2.9,7.37847,,307.1,2,7,5,82.3202,82.53,1.96109
COc1ccc(-c2cc(O)nc(=S)n2CCO)c(OC)c1,1.58,0.5,,,,308.08,2,7,5,80.3516,76.74,1.99469
COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(=N)O)cnn3c2)cn1,2.82,0.1,,,,408.23,4,7,5,117.4506,121.55,3.60617
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N(Cc4ccccc4)C(C)=O)CC3)cc2)cc1,4.7,0.015,,,,550.21,2,5,10,148.5873,113.01,4.7012
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N4C(=O)CN=C4O)CC3)cc2)cc1,2.2,0.099,,,,501.16,3,6,8,127.6981,145.6,2.4087
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(N4CCN=C4O)CC3)cc2)cc1,2.68,0.01,,,,487.18,3,6,8,127.5581,128.53,2.8821
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCC(Nc4ccccc4)CC3)cc2)cc1,,0.007,,,,494.19,3,5,9,135.986,104.73,4.7646
COc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C3CCCCC3)cc2)cc1,3.67,0.003,,,,403.15,2,4,7,106.7503,92.7,3.674
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C(=N)O,2.25,,33.2,84.47076,,478.23,2,9,5,134.0325,116.92,3.03397
COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1CO,2.64,,36.4,92.61252,,465.24,1,9,5,130.4978,93.07,2.6429
COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4C[C@H](C)O[C@H](C)C4)nc3n2)cc1CO,2.64,0.08,,,,465.24,1,9,5,130.4978,93.07,2.6429
COc1ccc(-c2ccn(CC[C@](C)(C(O)=NO)S(C)(=O)=O)c(=O)c2)c(F)c1,1.36,0.31,,,,412.11,2,7,7,102.3641,118.19,2.2021
COc1ccc(-c2cn(CC[C@](C)(C(O)=NO)S(C)(=O)=O)nn2)c(F)c1,0.79,0.085,,,,386.11,2,8,7,91.6841,126.9,1.6319
COc1ccc(-c2cnccc2-c2cnc(N=C(O)C(C)C)s2)c(C(F)(F)F)c1,5.49,,,,,421.11,1,5,5,106.8968,67.6,6.1435
COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1,1.11,,3.4,8.65062,,374.17,4,6,5,99.6992,99.38,1.10932
COc1ccc(Cc2cc([C@@H]3OC4(COC4)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1,1.52,,44,111.9492,,386.17,3,6,4,102.3754,88.38,1.51742
COc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2C)cc1,0.62,0.00206,2.1,5.34303,,402.17,4,7,5,103.5312,108.61,0.62142
COc1ccc(CCN2CCN(c3ccccc3-c3cc(C(O)=NCCCN4CCCC4)ccn3)CC2)cc1,4.34,0.34,,,,527.33,1,6,11,159.3478,64.43,4.9124
COc1ccc(Cl)cc1-c1cc(O)nc(=S)n1CC(=N)O,1.72,0.376,,,,325.03,3,6,4,82.0793,91.36,3.18246
COc1ccc(CN=C(O)c2cc(C#CC(C)(C)N=C(C)O)cnc2NCc2ccc3c(c2)OCO3)cc1Cl,4.28,0.01,,,,548.18,3,7,8,151.6973,117.79,5.6957
COc1ccc(CN=C(O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC,6.06,0.032,,,,493.1,1,5,7,135.3398,76.83,6.6394
COc1ccc(CN=C(O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC,3.92,0.04,,,,447.14,1,8,7,123.5238,102.61,4.49252
COc1ccc(CN=C(O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)nc1OC,4.2,0.03,,,,461.13,1,7,7,125.9198,102.61,4.776
COc1ccc(CN=c2[nH]ccn(-c3cc(C(O)=NC4CC4)ccc3C)c2=O)cc1,3.05,0.24,,,,404.18,2,5,6,115.5755,91.97,3.05052
COc1ccc(CN2CCO[C@H](COc3cccc(F)c3)C2)cc1Cl,3.77,0.006,,,,365.12,0,4,6,94.916,30.93,3.7675
COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1Cl,3.63,0.01,,,,347.13,0,4,6,94.958,30.93,3.6284
COc1ccc(CN2CCO[C@H](COc3ccccc3)C2)cc1F,3.11,0.031,,,,331.16,0,4,6,89.906,30.93,3.1141
COc1ccc(COc2ccc(Cc3c[nH]c(=N)[nH]c3=N)cc2OC)cc1,2.83,0.02,,,,366.17,4,5,7,99.9788,106.97,2.48874
COc1ccc(F)c(-c2cc3c(cn2)[C@H](Oc2cccc([C@H](C4CC4)[C@H](C)C(=O)O)c2)CC3)c1,6.18,0.0013,,,,461.2,1,4,8,126.5798,68.65,6.1769
COc1ccc(F)c(-c2ccc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)cc2)c1,6.05,0.0005,,,,420.17,1,3,9,116.8798,55.76,6.0486
COc1ccc(F)c(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c1,6.78,0.0001,,,,460.2,1,3,8,128.7848,55.76,6.7819
COc1ccc(F)c(-c2ccc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2F)c1,6.92,0.0002,,,,478.2,1,3,8,128.7428,55.76,6.921
COc1ccc(F)c(-c2ccc3c(c2)OC[C@@H]3Oc2cccc([C@@H](CC(=O)O)C3CC3)c2)c1,5.98,0.009,,,,448.17,1,4,8,121.4118,64.99,5.9821
COc1ccc(F)c(-c2cnc3c(c2)CC[C@H]3Oc2cccc([C@H](C3CC3)[C@H](C)C(=O)O)c2)c1,6.18,0.0016,,,,461.2,1,4,8,126.5798,68.65,6.1769
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(N[C@@H](C(=O)O)C(C)C)CC3)cc12,5.01,0.023,,,,437.21,3,4,7,123.0532,87.24,5.0123
COc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCN=C(O)c3c(C)cc(C#N)nc3C)CC2)cc1,4.53,0.09,,,,551.3,1,8,10,159.2618,121.66,5.0998
COc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCN=C(O)c3c(C)cc(Cl)nc3C)CC2)cc1,5.31,0.16,,,,560.27,1,7,10,159.5568,97.87,5.88152
COc1ccc(N(Cc2cccc(C#N)n2)C2CCN([C@H](C)CCN=C(O)c3c(C)cc(F)nc3C)CC2)cc1,4.79,0.21,,,,544.3,1,7,10,154.5048,97.87,5.36722
COc1ccc(N(Cc2cccnc2)C2CCN([C@H](C)CCN=C(O)c3c(C)cc(Cl)nc3C)CC2)cc1,5.44,0.07,,,,535.27,1,6,10,154.8418,74.08,6.00984
COc1ccc(N(Cc2cccnc2)C2CCN([C@H](C)CCN=C(O)c3c(C)cc(F)nc3C)CC2)cc1,4.92,0.14,,,,519.3,1,6,10,149.7898,74.08,5.49554
COc1ccc(N(Cc2ccsc2)C2CCN([C@H](C)CCN=C(O)c3c(C)ncnc3C)CC2)cc1,4.84,0.91,,,,507.27,1,7,10,147.7088,74.08,5.41794
COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCN=C(O)c3c(C)cc(C#N)nc3C)CC2)cc1,4.96,0.02,,,,540.32,1,7,10,159.2838,97.87,5.53654
COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCN=C(O)c3c(C)cc(C(=O)NC(C)C)nc3C)CC2)cc1,5.23,0.11,,,,600.38,2,7,12,177.171,103.18,5.80306
COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCN=C(O)c3c(C)cc(Cl)nc3C)CC2)cc1,5.74,0.08,,,,549.29,1,6,10,159.5788,74.08,6.31826
COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCN=C(O)c3c(C)cc(F)nc3C)CC2)cc1,5.23,0.21,,,,533.32,1,6,10,154.5268,74.08,5.80396
COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCN=C(O)c3c(C)ccnc3C)CC2)cc1,5.09,0.05,,,,515.33,1,6,10,154.5688,74.08,5.66486
COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCN=C(O)c3c(C)ccnc3Cl)CC2)cc1,5.44,0.12,,,,535.27,1,6,10,154.8418,74.08,6.00984
COc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCN=C(O)c3c(C)ncnc3C)CC2)cc1,4.49,0.54,,,,516.32,1,7,10,152.3638,86.97,5.05986
COc1ccc(N=C(C)O)c(OC[C@@H](N)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1,2.97,,3.5,8.90505,,443.22,2,6,7,120.9992,89.54,3.618
COc1ccc(N=C(O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1,4.25,0.008,,,,477.17,2,8,8,134.9225,100.17,4.9027
COc1ccc(N=C(O)C2=C(c3ccc(C)cc3)C[C@](c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)N=C2O)cc1,7.09,0.008,,,,606.2,2,4,9,150.4566,83.64,8.58472
COc1ccc(N=C(O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1,3.32,0.028,,,,379.11,1,7,5,99.0758,94.13,3.7006
COc1ccc(N=C(O)c2ccc(C(=N)N(C)C)cc2F)c(C(O)=Nc2ccc(Cl)cn2)c1,4.27,0.634,,,,469.13,3,5,6,126.8083,114.39,5.04227
COc1ccc(N=C(O)c2ccc(-c3cnc(N4CCCN(C)CC4)nc3)cc2O)cc1Cl,3.91,,,,,467.17,2,7,5,130.2896,94.31,4.2894
COc1ccc(N=C(O)c2ccccc2C)nc1,2.65,0.399,,,,242.11,1,3,3,70.7938,54.71,3.03492
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(O)=NC3(C#N)CC3)[C@H](C)C2)cc1OC,2.72,0.39,,,,454.26,1,6,6,126.0238,98.39,3.55998
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(O)=NC3(C#N)CC3)[C@H](C)C2)nc1OC,2.11,0.24,,,,455.25,1,7,6,123.8188,111.28,2.95498
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(O)=NC3(C#N)CC3)CC2)cc1,2.32,0.46,,,,410.23,1,5,5,114.8768,89.16,3.16288
COc1ccc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(O)=NC3(C#N)CC3)CC2)cc1OC,2.33,0.45,,,,440.24,1,6,6,121.4288,98.39,3.17148
COC1CCC(n2nc(C)c(C(O)=N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1,4.6,0.073,3.6,9.15948,,490.26,2,6,7,135.3363,105.81,5.17004
COc1ccc(OC)c(-c2cc(O)nc(=S)n2CC(=N)O)c1,1.08,0.6,,,,321.08,3,7,5,83.6213,100.59,2.53766
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCCNCC3)c3ccccc32)c2ccccc12,2.96,0.006,7,17.8101,,465.17,1,5,4,128.2815,78.95,2.9628
COc1ccc(S(=O)(=O)N2CCC[C@H]2C(O)=Nc2cc(C)cc(C)c2)cc1,3.1,0.007,,,,388.15,1,4,5,105.5476,79.2,3.75334
COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2O[11CH3])cc1N1CCNCC1,3.22,0.01,,,,444.07,2,6,6,111.8992,79.9,3.221
COc1ccc2[nH]ccc(=NC(=O)C3(O)CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,2.21,0.274,,,,465.2,3,8,5,122.4882,130.95,1.6285
COc1ccc2c(c1)C[C@@H](C)N(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1,4.79,0.02,56,142.4808,,379.21,1,3,6,112.6588,49.77,4.785
COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)N=C(O)CO4)CC1)C(=O)CC2,1.95,0.04,,,,465.24,2,7,7,129.4255,99.52,2.604
COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)N=C(O)CO4)CC1)C(=O)CO2,1.4,0.11,,,,467.22,2,8,7,126.5995,108.75,2.0502
COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)N=C(O)CO4)CC1)C(=O)OC2,2.13,0.26,,,,467.22,2,8,7,126.2825,108.75,2.7814
COc1ccc2c(c1C(=O)O)OB(O)[C@@H]1C[C@H]21,,0.11,,,,234.07,2,4,2,59.6621,75.99,1.1238
COc1ccc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1,6.06,,23,58.5189,,496.11,1,5,7,127.0728,85.97,6.0558
COc1ccc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1,1.47,0.04,,,,435.11,4,8,5,109.2322,113.54,1.4712
COc1ccc2c(CN3CCC(F)(F)[C@H](CCc4ccc(F)cc4)C3)c[nH]c2c1,5.41,0.018,,,,402.19,1,2,6,107.9027,28.26,5.4056
COc1ccc2c(CN3CCC(F)(F)[C@H](CCc4cccc(F)c4)C3)c[nH]c2c1,5.41,0.003,,,,402.19,1,2,6,107.9027,28.26,5.4056
COc1ccc2c(CN3CCO[C@H](COc4ccccc4)C3)c[nH]c2c1,3.46,0.037,,,,352.18,1,4,6,101.8047,46.72,3.4563
COc1ccc2c(Oc3ccc(CC(O)=Nc4cn(C)nc4C)c(OC)c3)ccnc2c1.O=S(=O)(O)O,4.27,0.009,,,,530.15,3,9,7,136.9132,165.59,4.26412
COc1ccc2ccc(=O)n(C[C@H](N)C3CCC(NCc4ncc5c(n4)N=C(O)CO5)CC3)c2c1,1.81,0.71,,,,478.23,3,9,7,132.5719,136.88,2.4564
COc1ccc2ncc(=O)n(C[C@H](N)C3CCC(NCc4ccc5c(n4)N=C(O)CO5)CC3)c2c1,1.81,0.7,,,,478.23,3,9,7,132.5719,136.88,2.4564
COc1ccc2ncc(=O)n(C[C@H](N)C3CCC(NCc4ncc5c(n4)N=C(O)CO5)CC3)c2c1,1.2,0.6,,,,479.23,3,10,7,130.3669,149.77,1.8514
COc1ccc2ncc(=O)n(CC(N)C3(F)CCC(NCc4ccc5c(n4)N=C(O)CO5)CC3)c2c1,1.9,0.68,,,,496.22,3,9,7,132.9209,136.88,2.5485
COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)N=C(O)CO5)CC3)c2c1,1.39,0.26,,,,464.22,2,9,7,128.3125,114.1,2.0347
COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2c1,5.44,0.054,,,,528.22,2,5,8,135.3736,82.89,5.4432
COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5cc(F)ccc5F)C4)C[C@@H]3C(=O)O)c2n1,4.84,0.036,,,,529.22,2,6,8,133.1686,95.78,4.8382
COc1ccc2ncc(F)c([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5)C4)C[C@@H]3C(=O)O)c2c1,5.17,0.122,,,,492.24,2,5,8,135.4576,82.89,5.165
COc1ccc2ncc(F)c([C@@H](O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,2.23,0.307,,,,469.21,2,9,7,122.5365,101.86,2.2313
COc1ccc2ncc(F)c(CC[C@@]3(O)CO[C@@H]4[C@@H](NCc5cc6c(cn5)OCCO6)CO[C@@H]43)c2n1,1.56,0.138,,,,498.19,2,10,7,124.6535,117.08,1.5634
COc1ccc2ncc(F)c(CCN3CCC(NCc4ccc5c(n4)N=C(O)CO5)CC3)c2n1,2.3,0.06,,,,466.21,2,8,7,125.5095,104.99,2.9496
COc1ccc2nccc([C@@H](O)CC[C@@H]3CCN(C4CC(c5ccccc5)C4)C[C@@H]3C(=O)O)c2c1,5.03,0.079,,,,474.25,2,5,8,135.4996,82.89,5.0259
COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4C(F)(F)F)c(C(N)=O)s3)c2c1,5.35,0.005,,,,461.1,1,6,6,114.5039,79.37,5.3533
COc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2c1,4.99,0.005,,,,427.08,1,6,6,114.5119,79.37,4.9879
COc1ccc2nnc(=O)n(CCN3CCC(NCc4ccc5c(n4)N=C(O)CO5)CC3)c2c1,0.78,0.44,,,,465.21,2,10,7,126.1075,126.99,1.4297
COc1cccc(C(=O)COc2ccc(CC3SC(=O)N=C3O)cc2)c1,2.85,0.01,,,,371.08,1,5,7,99.8043,85.19,3.6913
COc1cccc(C(O)=NCC(O)=N[C@@H](C)c2ccccc2)c1,2.3,0.14,,,,312.15,2,3,6,91.9476,74.41,3.7175
COc1cccc(C2=Nc3c(c(O)nc(=O)n3-c3ccc(Cl)cc3)C(C(F)(F)F)(C(F)(F)F)N2)c1,4.38,0.003,,,,518.06,2,7,3,112.6235,88.74,4.6015
COc1cccc(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(O)=NCCCN4CCCC4)c3)CC2)c1,4.81,0.073,,,,551.33,1,6,11,166.2678,75.33,5.38908
COc1cccc(CCN2CCN(c3ccccc3-c3cc(C(O)=NCCCN4CCCC4)ccn3)CC2)c1,4.34,0.41,,,,527.33,1,6,11,159.3478,64.43,4.9124
COc1cccc(CCN2CCN(c3ccccc3-c3cccc(C(O)=NCCCN4CCCC4)c3)CC2)c1,4.94,0.1,,,,526.33,1,5,11,161.5528,51.54,5.5174
COc1cccc(Cl)c1-c1ccc2nc(O)[nH]c2c1,3.19,3.9,,,,274.05,2,3,2,74.7565,58.14,3.5975
COc1cccc(CN=c2[nH]ccn(-c3cc(C(O)=NC4CC4)ccc3C)c2=O)c1,3.05,0.08,,,,404.18,2,5,6,115.5755,91.97,3.05052
COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](CO)CO4)n3)cc(C)n2)c1,0.76,0.14,,,,454.2,2,10,8,116.515,133.51,0.75842
COc1cccc(CNC(=O)c2cc(-c3nnn(C[C@H]4CO[C@H](CO)CO4)n3)nc(C)n2)c1,0.15,0.31,,,,455.19,2,11,8,114.31,146.4,0.15342
COc1cccc(CNC2CCN(c3ccccc3-c3cncc(C(O)=NCCCN4CCCC4)c3)CC2)c1,4.73,0.14,,,,527.33,2,6,11,159.0655,73.22,5.3063
COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C(C)C)C4)c(=O)c3n2)c1,4.08,0.63,,,,472.26,0,8,6,137.078,78.07,4.08162
COc1cccc(-n2cc3nc(-c4cccnc4C)n(C[C@H]4CCCN(C[C@H]5CCCO5)C4)c(=O)c3n2)c1,3.85,0.3,,,,514.27,0,9,7,145.783,87.3,3.85222
COc1cccc(OC)c1C(=O)/C=C/c1ccco1,3.19,0.06,,,,258.09,0,4,5,71.6185,48.67,3.1929
COc1cccc(OC)c1-c1cc(C(O)=N[C@@H](CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12,4.99,0.0035,,,,522.17,2,7,9,142.4596,119.06,5.562
COc1cccc(OC)c1-c1cc(C(O)=N[C@@H](CCN2CCCCC2)CC(O)=NC2CCC2)nn1C1CCCC1.Cl,4.72,0.09,,,,587.32,2,7,12,165.7016,104.7,6.5525
COc1cccc(OC)c1-c1nc(C(O)=N[C@@H](CC(C)C)C(=O)O)cn1-c1cccc2ccccc12,4.94,0.0205,,,,487.21,2,6,9,139.6546,106.17,5.5136
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN=C(C)O)c1,4.25,0.005,,,,504.07,2,7,8,131.4083,105.81,5.0853
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN=C(O)[C@@H]2CCCCN2)c1,4.37,0.078,,,,573.13,3,8,9,151.376,117.84,5.2075
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN=C(O)C(C)(C)N)c1,3.96,0.04,,,,547.11,3,8,9,144.0007,131.83,4.8027
COc1ccccc1[C@H](Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1,3.95,0.000172,,,,569.18,1,11,9,148.1978,135.02,3.95332
COc1ccccc1C(O)=Nc1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1,3.71,,5,12.7215,,483.23,1,7,5,143.6068,83.19,4.09082
COc1ccccc1C(O)=Nc1cccc(-c2nncn2C(C)C)n1,3.18,0.027,,,,337.15,1,6,5,95.4578,85.42,3.5659
COc1ccccc1C(O)=Nc1cccc(-c2nncn2C)n1,2.14,0.083,,,,309.12,1,6,4,86.0538,85.42,2.522
COc1ccccc1-c1nccc(COc2ccccc2C[C@@H](Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1,8.87,0.0005,,,,874.27,1,12,16,237.9738,132.26,8.87172
COc1ccccc1CN=c1[nH]ccn(-c2cc(C(O)=NC3CC3)ccc2C)c1=O,3.05,0.12,,,,404.18,2,5,6,115.5755,91.97,3.05052
COc1ccccc1CNC[C@H]1C[C@@H]1c1cc(F)ccc1OC.Cl,3.74,0.18,,,,351.14,1,3,7,95.7487,30.49,4.158
COc1ccccc1NS(=O)(=O)c1ccc(N=C(O)c2ccccn2)cc1OC,3.15,0.003,,,,413.1,2,6,7,109.8593,110.11,3.5359
COc1ccccc1OCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO,0.39,0.35,,,,369.22,4,7,10,97.4242,102.62,0.3936
COc1cccn2[nH]c(=NC3[C@H]4CC[C@@H]3CN(c3nc(C)ns3)C4)nc12,2.22,0.12,,,,371.15,1,8,3,98.5187,83.7,1.64662
COc1ccnc(-c2nc(N3CC[C@@H](N=C(O)c4[nH]c(C)c(Cl)c4Cl)[C@@H](OC)C3)sc2C(=O)O)n1,3.27,0.036,,,,540.07,3,9,7,132.7818,146.05,3.84872
COc1ccnc(-c2nnc3n2C[C@H](C)N(C(=O)c2cccc(Cl)c2Cl)C3)c1,3.7,0.174,,,,417.08,0,6,3,105.6025,73.14,3.7
COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)c12,2.13,0.27,,,,406.16,1,5,4,110.4967,95.6,2.1273
COC1CN(CCC1NC(=O)C2=CC(=C(C=C2OC)N)Cl)CCCOC3=CC=C(C=C3)F,4.22,0.02,,,,465.18,2,6,9,122.0366,86.05,3.3581
COc1cnc(C(O)=Nc2ccc(F)c([C@]3(C)COCC(=N)N3)c2)cn1,1.48,0.56,,,,359.14,3,6,4,92.8432,112.71,2.07287
COc1cnc(OC)c([C@H](c2cc3cc(C#N)ccc3nc2OC)[C@@](O)(CCN(C)C)c2cc(OC)nc(OC)c2)c1,3.91,0.0022,,,,573.26,1,11,12,156.6028,132.08,3.91088
COc1cnc2c(C(O)=NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1,0.98,0.3,,,,384.19,2,8,7,107.6016,108.89,1.55452
COc1cnc2c(C(O)=NCCO)cn(Cc3ncnc(OC)c3C)c2c1,0.92,0.17,,,,371.16,2,8,7,99.8266,114.88,1.49712
COc1cnc2ccc(=O)n(C[C@H](N)C3CCC(NCc4ccc5c(n4)N=C(O)CO5)CC3)c2c1,1.81,0.78,,,,478.23,3,9,7,132.5719,136.88,2.4564
COc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1,2.6,0.309,,,,419.15,0,9,4,111.515,92.13,2.5967
COc1cnc2ccn([C@H](C)c3nnc4ccc(-c5cnn(C)c5)cn34)c(=O)c2c1,2.46,0.286,,,,401.16,0,9,4,111.557,92.13,2.4576
COc1cncc(-c2cccc(-c3cn4ccc(OC)c(C(=N)O)c4n3)c2)c1,3.18,0.02,,,,374.14,2,6,5,106.4205,92.73,3.96387
COC1COC2(CN(c3ncc(C(=O)O)s3)CC[C@H]2N=C(O)c2[nH]c(C)c(Cl)c2Cl)OC1,2.55,0.053,,,,504.06,3,8,5,119.8388,129.5,3.12622
COc1nc(=N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)[nH]cc1C#N,3.02,0.019,,,,355.08,2,5,3,93.4114,106.92,2.44678
COc1nc(C)c[nH]c1=NS(=O)(=O)c1cccc(Cl)c1Cl,2.9,0.0035,,,,346.99,1,4,3,79.0875,84.41,2.32312
COc1nc(-c2nc3n(n2)CCC[C@H]3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1,4.79,0.085,,,,454.17,0,7,4,114.185,70.65,4.78732
COc1nc(-c2nn(C)c(=Nc3cc(C(F)(F)F)ccc3F)[nH]2)ccc1-n1cnc(C)c1,4.28,0.02,,,,447.14,1,7,4,105.8257,85.91,3.70322
COc1nc(CO)c(C)[nH]c1=NS(=O)(=O)c1cccc(Cl)c1Cl,2.39,0.013,,,,377,2,5,4,85.0103,104.64,1.81542
COc1nc(CO)c(Cl)[nH]c1=NS(=O)(=O)c1cccc(Cl)c1Cl,2.74,0.004,,,,396.95,2,5,4,85.2833,104.64,2.1604
COc1nc(CO)c[nH]c1=NS(=O)(=O)c1cccc(Cl)c1Cl,2.09,0.038,,,,362.98,2,5,4,80.2733,104.64,1.507
COc1nc(F)c[nH]c1=NS(=O)(=O)c1cccc(Cl)c1Cl,2.73,0.006,,,,350.96,1,4,3,74.3085,84.41,2.1538
COc1nc(N(CC(C)(C)F)c2cc(Cl)c(F)cc2F)cnc1C(=O)[C@H]1C[C@@H]1C(=O)O,4.21,0.036,,,,457.1,1,6,8,105.7083,92.62,4.2064
COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(C)c1F,1.54,0.05,1.8,4.57974,,420.15,2,6,3,100.6504,94.44,1.53899
COc1nc(N2CC[C@@H](C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C(F)(F)F,3.13,0.04,,,,475.19,0,8,4,117.0105,89.27,3.13412
COc1nc2ccc(Br)cc2cc1[C@@H](c1ccccc1)[C@@](O)(CCN(C)C)c1cccc2ccccc12,7.13,,,,,554.16,1,4,8,155.2958,45.59,7.1305
COc1ncc([C@@H](CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1,3.99,0.03,,,,398.23,2,6,11,111.4145,97.23,3.9898
COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O,0.62,,7,17.8101,,283.11,3,5,7,68.6854,116.95,0.62162
COc1ncc(-c2cc(OC3CCOCC3)c3nc(=N)[nH]c(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,4.23,0.0422,,,,557.15,3,8,7,138.1039,139.28,4.05819
COc1ncc(F)cc1C(O)=Nc1cccc(-c2nncn2[C@@H](C)C(F)(F)F)n1,3.26,0.0194,,,,410.11,1,7,5,93.5918,98.31,3.6424
COc1ncc[nH]c1=NS(=O)(=O)c1cccc(Cl)c1Cl,2.59,0.011,,,,332.97,1,4,3,74.3505,84.41,2.0147
COc1ncc[nH]c1=NS(=O)(=O)c1scc(Cl)c1Cl,2.65,0.025,,,,338.93,1,5,3,72.2275,84.41,2.0762
COc1ncnc(Cn2cc(C(O)=NCCF)c3ncc(C)cc32)c1C,2.2,0.06,,,,357.16,1,6,6,96.9008,85.42,2.77414
COc1ncnc(Cn2cc(C(O)=NCCO)c3ncc(C)cc32)c1C,1.22,0.22,,,,355.16,2,7,6,98.0116,105.65,1.79694
COc1ncnc(Cn2cnc3c(C(O)=NCCF)cccc32)c1C,1.89,0.32,,,,343.14,1,6,6,92.1638,85.42,2.46572
COc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(O)=NC(=O)N=C1O)[C@H]1[C@H](C)O[C@H](C)CN31,0.45,0.14,,,,485.15,2,9,2,118.2396,160.69,2.1275
COc1nn(C)cc1C(O)=Nc1cccc(-c2cncn2C(C)C)n1,2.52,13,,,,340.16,1,7,5,94.4288,90.35,2.9044
COc1nn(C)cc1C(O)=Nc1cccc(-c2nncn2C(C)C)c1,2.52,17,,,,340.16,1,7,5,94.4288,90.35,2.9044
COc1nn(C)cc1C(O)=Nc1cccc(-c2nncn2C(C)C)n1,1.92,40,,,,341.16,1,8,5,92.2238,103.24,2.2994
COc1nn(-c2ccccn2)cc1C(O)=Nc1cccc(-c2nncn2C(C)C)n1,2.76,2.3,,,,404.17,1,9,6,110.3748,116.13,3.1466
COc1nn(-c2cccnc2)cc1C(O)=Nc1cccc(-c2nncn2C(C)C)n1,2.76,9.7,,,,404.17,1,9,6,110.3748,116.13,3.1466
COc1nn(-c2ccncc2)cc1C(O)=Nc1cccc(-c2nncn2C(C)C)n1,2.76,1.9,,,,404.17,1,9,6,110.3748,116.13,3.1466
COc1nn(-c2cncc(C3CC3)c2)cc1C(O)=Nc1cccc(-c2nncn2C(C)C)n1,3.64,1.1,,,,444.2,1,9,7,122.3498,116.13,4.024
COc1nn(-c2cncc(N(C)C)c2)cc1C(O)=Nc1cccc(-c2nncn2C(C)C)n1,2.83,0.5,,,,447.21,1,10,7,124.7018,119.37,3.2126
COc1nn(-c2cnccn2)cc1C(O)=Nc1cccc(-c2nncn2C(C)C)n1,2.16,5.4,,,,405.17,1,10,6,108.1698,129.02,2.5416
COc1nn(-c2cncnc2)cc1C(O)=Nc1cccc(-c2nncn2C(C)C)n1,2.16,27,,,,405.17,1,10,6,108.1698,129.02,2.5416
COc1nn(CC2CC2)cc1C(O)=Nc1cccc(-c2nncn2C(C)C)n1,2.79,18.7,,,,381.19,1,8,7,103.9668,103.24,3.1724
COc1nnc2ccc(N3CCC(c4ccc(CCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12,2.22,0.25,,,,463.27,0,8,6,130.34,79.1,2.2219
COc1nnc2ccc(N3CCC(c4ccc(N5CC(CN6CCN(C)C(=O)[C@H]6C)C5)cc4)CC3)nn12,2.12,0.32,,,,504.3,0,9,6,142.339,82.34,2.1156
COc1nnc2ccc(N3CCC(c4ccc(OCCN5[C@@H](C)CN(C(C)=O)C[C@H]5C)cc4)CC3)nn12,2.84,0.19,,,,507.3,0,9,7,141.343,88.33,2.8368
COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)[C@H]5C)cc4)CC3)nn12,2.06,0.23,,,,479.26,0,9,7,132.131,88.33,2.0582
COc1nnc2sc(C(O)=NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C,2.02,0.02,,,,439.1,2,9,4,105.3172,122.64,2.59272
COc1noc2c(F)c3c(cc12)CC1(C(O)=NC(=O)N=C1O)[C@H]1[C@H](C)O[C@H](C)CN31,0.87,0.09,,,,418.13,2,6,1,103.3226,129.98,2.5468
COCC(=O)N(Cc1ccsc1)C1CCN([C@H](C)CCN=C(O)c2c(C)cc(Cl)nc2C)CC1,4.06,0.63,,,,506.21,1,6,10,138.1728,78.26,4.63614
COCC(=O)NC1=C(C=CC(=C1)SC2=CC=CC=C2)N/C(=N/C(=O)OC)/NC(=O)OC,1.41,,,,,446.13,3,7,6,116.5161,127.35,3.313
COCC(CO)O,-1.08,,,,,106.06,2,3,3,24.9686,49.69,-1.014
COCC(COC)(COC)N=C(O)c1nc(N2CC[C@@H](N=C(O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O,2.22,0.047,,,,621.14,4,10,13,152.7286,171.32,3.36572
COCC(COC)N=C(O)c1nc(N2CC[C@@H](N=C(O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O,2.2,0.021,,,,577.12,4,9,11,141.9096,162.09,3.34912
COCC(O/N=C(\C(O)=N[C@@H]1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(=N)[nH]1)c1cc(=O)c(O)cn1O,-1.22,0.0067,,,,562.08,6,14,10,123.7251,249.42,-0.55103
COCC[C@H](CC1(C(O)=N[C@@H]2C[C@H]2c2ccc(OC)cc2)CCCC1)C(=O)O,3.36,0.032,,,,389.22,2,4,10,107.3406,88.35,4.1954
COCC[C@H](CC1(C(O)=NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O,2.32,0.228,,,,389.22,3,4,9,106.8674,99.35,3.1606
COCC[C@H](CC1(C(O)=NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O,4.08,0.017,,,,395.19,2,3,11,107.8406,79.12,4.9169
COCC[C@H](CC1(C(O)=NCCCc2ccc(F)cc2)CCCC1)C(=O)O,3.56,0.124,,,,379.22,2,3,11,102.7886,79.12,4.4026
COCC[C@H]1C[C@@H]1c1cncc(OC[C@@H]2CCCN2C)c1.O=C(O)C(F)(F)F,2.69,0.69,,,,404.19,1,5,7,96.4158,71.89,3.3279
COCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)/C(=N\OC)c3csc(=N)[nH]3)[C@H]2SC1,-0.54,0.75,,,,427.06,4,9,7,101.552,160.66,0.13147
COCC1=CC=C(C=C1)COC,1.28,,,,,166.1,0,2,4,47.868,18.46,1.9794
COCC1=NN=C(N1C2=C3C(=CC(=C2Cl)Cl)NC(=O)C(=O)N3)C4=C[N+](=CC=C4)[O-],1.79,,,,,434.03,2,7,4,105.2354,132.6,1.5507
COCc1c(NC(O)=Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12,2.8,0.019,,,,433.06,2,9,5,106.2205,127.64,2.8158
COCc1cc(-c2cc3c4c(c2)Oc2ccccc2N=C4NN3)nc(=N)[nH]1,3.6,0.02,,,,360.13,4,7,3,100.0628,107.41,2.81667
COCc1ccc(-c2cc3c(=N[C@@H](C)c4ccn(C)n4)c(C(=N)O)c[nH]c3cc2F)cn1,3.59,0.18,,,,434.19,3,6,6,118.8442,112.17,3.79417
COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@@H](C)C3CCOCC3)c(=O)n2C)cn1,4.22,,22,55.9746,,450.21,0,7,5,124.636,71.17,4.2233
COCc1ccc(-c2ccc3[nH]cc(C(=N)O)c(=N[C@@H](C)C4CCOCC4)c3c2)cn1,3.77,0.29,,,,420.22,3,5,6,120.2682,103.58,3.97547
COCc1cnc(N2CCC([C@H]3C[C@H]3CCOc3cc(F)c(CC(=O)N4CCC4)c(F)c3)CC2)nc1,4,0.038,,,,500.26,0,6,10,130.65,67.79,3.9976
COCc1cnc(N2CCC([C@H]3C[C@H]3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1,3.23,0.049,,,,463.19,0,7,9,118.4448,81.62,3.2349
COCc1nc(-c2ccc3c(c2)CC[C@H]3N=C(O)c2cnn(C)c2)no1,2.03,0.12,,,,353.15,1,7,5,93.8828,98.56,2.6086
COCc1nc(N2CC[C@@H](N=C(O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O,2.95,0.034,,,,476.07,3,7,7,115.9168,120.27,3.52952
COCc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(O)=NC(=O)N=C1O)[C@H]1[C@H](C)O[C@H](C)CN31,0.58,0.14,,,,499.16,2,9,3,122.4006,160.69,2.2653
COCc1nnc(N2C[C@@H]3C[C@]3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1,3.39,0.0352,,,,429.14,0,7,6,109.827,65.3,3.3877
COCc1noc2c(F)c3c(cc12)CC1(C(O)=NC(=O)N=C1O)C1C(C)OC(C)CN31,1,0.096,,,,432.14,2,6,2,107.4836,129.98,2.6846
COCCC1=CC=C(C=C1)OCC2CO2,2.51,,,,,208.11,0,3,6,57.257,30.99,1.6531
COCCC1=CC=CC=N1,1.08,,,,,137.08,0,2,3,39.817,22.12,1.2705
COCCCC/C(=N\OCCN)/C1=CC=C(C=C1)C(F)(F)F,1.86,0.2,,,,318.16,1,4,9,78.7144,56.84,3.2015
COCCCN1C[C@H]2C(CNC(=O)c3nc(C(C)C)n4ccccc34)[C@H]2C1,2.4,0.289,,,,370.24,1,5,8,105.0172,58.87,2.4018
COCCCN1CCC(CC1)NC(=O)C2=CC(=C(C3=C2OCC3)N)Cl,1.65,0.7,,,,367.17,2,5,6,98.4846,76.82,2.0878
COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1[C@H](C(C)C)C2,3.39,0.328,,,,401.18,1,6,8,109.2163,86.99,3.3906
COCCN(C1(C(O)=NO)CN(C(=O)C(C)C)C1)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1,2.5,,18,45.7974,,570.21,2,8,11,149.0211,141.86,3.34202
COCCN(Cc1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCO[C@H](C)C3)oc12)c1cc(F)cc(F)c1,3.65,,14,35.6202,,515.22,0,7,8,137.4125,75.46,3.6511
COCCN=C(O)c1c(O)nc2c(ncc3c2ccn3Cc2ccc(F)cc2)c1O,2.15,,5.9,15.01137,,410.14,3,7,6,109.7744,112.99,3.1341
COCCN=C(O)c1c[nH]c(=N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12,3,0.023,,,,462.14,4,6,7,123.4497,127.63,3.40367
COCCN=C(O)c1nc(N2CC[C@@H](N=C(O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O,2.18,0.027,,,,533.09,4,8,9,131.1126,152.86,3.33412
COCCN=c1[nH]c2ccc(C#CC3(O)CCCCC3)cc2n1-c1cc[nH]c(=N)n1,2.5,0.04,,,,406.21,4,6,4,112.8449,115.07,1.75497
COCCN=c1nc[nH]n1-c1noc2c(F)c3c(cc12)CC1(C(O)=NC(=O)N=C1O)[C@H]1[C@H](C)O[C@H](C)CN31,0.5,0.077,,,,528.19,3,9,4,130.5493,175.95,1.5991
COCCn1cc(C(O)=Nc2cccc(-c3nncn3C(C)C)n2)c(OC)n1,2.02,42,,,,385.19,1,9,8,103.1188,112.47,2.4088
COCCn1cc(-c2nc3c(C#N)c[nH]n3c(=O)c2C(C)C)cn1,1.53,0.033,,,,326.15,1,7,5,87.7137,101,1.52758
COCCNC(=O)CN(CCN(CCN(CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3],,1,,,,662.15,2,13,22,114.1124,206.77,-7.3327
COCCNc1cc(=NC(=O)N2CCCc3cc(CO)c(C=O)nc32)[nH]cc1C#N,1.7,0.09,,,,410.17,3,7,6,108.0467,143.7,1.11798
COCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,2.28,0.009,,,,373.02,3,7,6,79.8829,104.8,2.0866
COCCO[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,2.82,0.094,,,,476.07,3,7,8,116.0228,120.27,3.39972
COCCO[Si](C=C)(OCCOC)OCCOC,0.16,,,,,280.13,0,6,13,69.435,55.38,0.6395
COCCOC(=O)C1=CC=CC=C1C(=O)OCCOC,1.35,,,,,282.11,0,6,8,70.759,71.06,1.293
COCCOC(=O)N(C)C1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1,3.37,0.023,,,,534.2,2,7,11,136.9083,131.47,3.3673
COCCOC(O)=NC1CCC([C@@H](NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1,3.03,0.058,,,,520.19,3,7,11,133.8131,143.75,3.2295
COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=C(CCC4)C=C3,3.86,0.2659,9.898,25.1834814,,515.29,2,6,12,137.3295,111.16,4.07
COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC,2.92,0.07,7.41,18.853263,,393.17,1,7,10,111.9397,74.73,3.4051
COCCOC1=C(C=CC(=C1)C2=CC=CC3=C2OC(=CC3=O)N4CCOCC4)NC(=O)CN5CCOCC5,,,43.65,111.058695,,523.23,1,9,9,144.2117,102.71,2.5925
COCCOC1=CC(=CC=C1)S(=O)(=O)[N-]C2=NC=CC=N2.[Na+],1.08,,,,,331.06,0,6,7,76.0498,92.48,-1.1001
COCCOC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CC=CC(=C3)CC(=O)OC)N,,,125,318.0375,,387.15,2,9,8,101.1961,134.35,0.4908
COCCOc1cc(=NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)[nH]cc1C#N,1.44,0.12,,,,507.22,1,8,7,132.0432,144.22,0.86658
COCCOc1cc(=NC(=O)N2CCCc3cc(CO)c(C=O)nc32)[nH]cc1C#N,1.66,0.02,,,,411.15,2,7,6,105.052,140.9,1.08488
COCCOc1cc2c(-n3[nH]c(-c4ccccn4)nc3=N)ncnc2cc1OC,1.89,0.204,,,,393.15,2,9,7,104.0194,123.82,1.71887
COCCOc1cc2ncnc(-n3[nH]c(-c4ccccn4)nc3=N)c2cc1OCCOC,1.91,0.017,,,,437.18,2,10,10,114.8384,133.05,1.73547
COCCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(O)=NCc4ccc(F)cc4)c3N2)cc1,4.64,0.019,,,,492.18,2,6,8,121.3825,80.9,5.2125
COCCOc1ccc([C@H]2C[C@@H](C(F)(F)F)n3ncc(C(O)=NCc4ccc(F)cn4)c3N2)cc1,4.03,0.122,,,,493.17,2,7,8,119.1775,93.79,4.6075
COCCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCN=C(O)c3c(C)cc(C#N)nc3C)CC2)cc1,4.98,0.08,,,,584.35,1,8,13,170.1028,107.1,5.55314
COCCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCN=C(O)c3c(C)cc(Cl)nc3C)CC2)cc1,5.76,0.15,,,,593.31,1,7,13,170.3978,83.31,6.33486
COCCOc1ccc(N(Cc2cnccc2C)C2CCN([C@H](C)CCN=C(O)c3c(C)cc(F)nc3C)CC2)cc1,5.25,0.19,,,,577.34,1,7,13,165.3458,83.31,5.82056
COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3[nH]c(=N)n3nc(-c5nccs5)nc43)CC2)cc1F,1.47,0.15,,,,568.21,2,13,9,147.4614,134.59,1.30027
COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1,3.53,0.012,,,,462.15,0,10,7,126.461,96.95,3.52982
COCCOc1cnc2ccc([C@H](C)n3nnc4ccn(-c5ccc(F)c(F)c5)c(=O)c43)cc2c1,4.04,0.045,,,,477.16,0,8,7,125.968,84.06,4.0431
COCCOc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)c(=O)c2c1,3.18,0.409,,,,464.16,0,10,7,120.366,109.57,3.17622
COCCOc1cnc2ccn([C@H](C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1,2.61,0.419,,,,463.18,0,10,7,122.334,101.36,2.6133
COCCOc1cnc2ccn([C@H](C)c3nnc4ccc(-c5cc(C)no5)cn34)c(=O)c2c1,3.04,0.338,,,,446.17,0,10,7,120.408,109.57,3.03712
COCCOc1cnc2ccn([C@H](C)c3nnc4ccc(-c5cnn(C)c5)cn34)c(=O)c2c1,2.47,0.498,,,,445.19,0,10,7,122.376,101.36,2.4742
COCCOc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(O)=NC(=O)N=C1O)[C@H]1[C@H](C)O[C@H](C)CN31,0.46,0.12,,,,529.17,2,10,5,129.0586,169.92,2.1441
COCCOCCOCCOCCOCCOCCOCCO[C@H]1CC[C@]2([C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3CC=C)O,1.36,0.958,,,,651.36,2,12,24,168.7936,126.77,1.8635
COCCON=C(O)N(Cc1ccsc1)C1CCN([C@H](C)CCN=C(O)c2c(C)cc(Cl)nc2C)CC1,4.18,0.43,,,,551.23,2,7,12,149.1816,103.01,4.95514
COCN(COC)C1=NC(=NC(=N1)N(COC)COC)N(COC)COC,2.52,,,,,390.22,0,12,15,98.52,103.77,-0.0858
COCn1ccnc1-c1nc(N2CC[C@@H](N=C(O)c3[nH]c(C)c(Cl)c3Cl)[C@@H](OC)C2)sc1C(=O)O,3.28,0.071,,,,542.09,3,9,8,133.4338,138.09,3.85052
CON(C)C(=O)/C=C/C=C(\C)[C@@H]1C/C=C/C=C/[C@H](O)[C@H](C)[C@@H](O)[C@@H](CCC(C)=O)C(O)=N[C@@H](C(C)C)C(O)=N[C@@H](Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O1,2.35,0.73,,,,823.44,6,12,10,222.2587,231.12,4.03
CON=C(C1=CC=CO1)C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)COC(=O)N)C(=O)O,0.34,0.36,,,2.374249249,424.07,3,9,7,97.4739,173.76,-0.536
CON=C(O)[C@@H]1[C@@H](c2ccccc2)[C@]2(c3ccc(OC)cc3)Oc3cc(OC)cc(OC)c3[C@]2(O)[C@@H]1O,2.64,0.18,,,,507.19,3,8,7,134.4954,119.2,3.4803
CON=C(O)c1c(C)c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc12,5.45,0.0055,,,,404.13,1,3,4,113.4428,54.71,6.02142
CON=C(O)CCc1ccccc1,1.3,0.68,,,,179.09,1,2,4,51.8358,41.82,2.1371
CON=C(O)N(Cc1ccsc1)C1CCN([C@H](C)CCN=C(O)c2c(C)cc(C#N)nc2Cl)CC1,3.72,0.75,,,,518.19,2,7,9,138.3406,117.57,4.5018
CON=C(O)N(Cc1ccsc1)C1CCN([C@H](C)CCN=C(O)c2c(C)cc(C(=O)NC(C)C)nc2C)CC1,3.64,0.42,,,,558.3,3,7,11,155.9548,122.88,4.42334
CON=C(O)N(Cc1ccsc1)C1CCN([C@H](C)CCN=C(O)c2c(C)cc(Cl)[n+]([O-])c2Cl)CC1,3.74,0.31,,,,543.15,2,6,9,139.8006,107.83,4.52192
CON=C(O)N(Cc1ccsc1)C1CCN([C@H](C)CCN=C(O)c2c(C)cc(Cl)nc2C)CC1,4.16,0.42,,,,507.21,2,6,9,138.3626,93.78,4.93854
CON=C(O)N(Cc1ccsc1)C1CCN([C@H](C)CCN=C(O)c2c(C)cc(Cl)nc2Cl)CC1,4.5,0.53,,,,527.15,2,6,9,138.6356,93.78,5.28352
CON1C=C(C(=O)C2=CC3=C(C=C21)OCO3)C(=O)O,1.4,,,,,263.04,1,6,2,63.7943,86.99,0.4868
COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.51,0.696,31.7,80.65431,,255.92,1,4,3,47.9213,55.76,2.1609
COP(=O)(C(C1=CC=C(C=C1)Cl)OP(=O)(OC)OC)OC,2.69,,,,,358.01,0,7,8,78.527,80.29,4.242
COP(=O)(C)OC,-0.61,,,,,124.03,0,3,2,27.5485,35.53,1.1021
COP(=O)(N)SC,-0.8,0.396,0,,,141,1,3,2,32.3179,52.32,1.0626
COP(=O)(OC)OC(C(Cl)(Cl)Br)Br,1.38,,,,,377.78,0,4,5,58.7885,44.76,3.6512
COP(=O)(OC)OC1=CC=C(C=C1)[N+](=O)[O-],1.33187,,,,,247.02,0,6,5,55.3489,87.9,2.3745
COP(=O)(OC)SCN1C2=C(C=C(C=N2)Cl)OC1=O,1.05,0.553,429,1091.5047,,323.97,0,8,5,72.4945,83.56,2.7345
COP(=S)(C1=CC=CC=C1)OC2=CC(=C(C=C2Cl)Br)Cl,6.31,,,,,409.87,0,3,4,92.16,18.46,5.4161
COP(=S)(N)OC,0.15,,,,,141,1,3,2,32.4904,44.48,0.4624
COP(=S)(OC)Cl,0.99,,,,,159.95,0,3,2,34.156,18.46,1.7425
COP(=S)(OC)OC1=C(C=C(C=C1)[N+](=O)[O-])Cl,3.58,,,,,296.96,0,6,5,67.0374,70.83,3.1443
COP(=S)(OC)OC1=CC(=C(C=C1Cl)Br)Cl,5.21,,,,,363.85,0,4,4,73.093,27.69,4.652
COP(=S)(OC)OC1=CC(=C(C=C1Cl)Cl)Cl,4.98,,,,,319.9,0,4,4,70.403,27.69,4.5429
COP(=S)(OC)OC1=CC(=C(C=C1Cl)I)Cl,5.51,,,,,411.84,0,4,4,78.11,27.69,4.4941
COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-],2.86,0.02832,14.19,36.103617,,263,0,6,5,62.0274,70.83,2.4909
COP(=S)(OC)OC1=CC=C(C=C1)S(=O)(=O)N,2.05,,,,,296.99,1,6,5,66.7462,87.85,1.2301
COP(=S)(OC)OC1=CC=C(C=C1)SC2=CC=C(C=C2)OP(=S)(OC)OC,5.96,,,,,465.99,0,9,10,114.869,55.38,5.63
COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl,4.31,,24.1,61.31763,,320.89,0,5,4,68.198,40.58,3.9379
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O,2.78,0.0477,23.82,60.605226,,316.99,0,6,5,77.703,55.84,2.4906
COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1,2.75,0.2137,32.63,83.020509,,317.01,0,8,5,79.692,66.24,1.9995
COS(=O)(=O)[O-].[Na+],-0.55,,,,,133.96,0,4,1,16.7062,66.43,-3.903
COS(=O)(=O)C,0.2,,,,,110,0,3,1,21.8528,43.37,-0.4076
COS(=O)(=O)C1=CC=CC=C1,2.10529,,,,,172.02,0,3,2,40.6368,43.37,1.0217
CP(=O)([O-])OCCC[Si](O)(O)O.[Na+],-0.31,,,,,238,3,6,5,41.3169,110.05,-4.5039
CS(=O)(=O)C,-1.41,,,,,94.01,0,2,0,20.7678,34.14,-0.3392
CS(=O)(=O)C1=C(C(=C(C=C1)C(=O)C2C(=O)CCCC2=O)Cl)COCC(F)(F)F,1.93,0.0919,0,,,440.03,0,6,6,91.9583,94.58,2.9434
CS(=O)(=O)C1=C(C=C(C=C1)[C@@H](C[C@H]2CCC(=O)C2)C(=O)NC3=NC=CN=C3)Cl,1.96,0.48,6.26,15.927318,,421.09,1,6,6,104.9295,106.09,3.0151
CS(=O)(=O)C1=C(C=C(C=C1)[C@@H](CC2CCCC2)C(=O)NC3=NC=CN=C3)Cl,3.95,,,,,407.11,1,5,6,104.5395,89.02,3.8361
CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3,2.32,0.01655,20.42,51.954606,,359.04,0,5,4,76.4643,77.24,3.2053
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-],0.78,0.3548,0.3542,0.90119106,,339.04,0,7,4,77.8917,128.49,1.1193
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)NC2=CC(=C(C=C2)Cl)C3=CC=CC=N3)Cl,3.75,0.01,,,,420.01,1,4,4,107.198,76.13,4.7112
CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CF)NC(=O)C(Cl)Cl)O,0.39,,,,,357,2,4,6,77.9113,83.47,1.3815
CS(=O)(=O)C1=CC=C(C=C1)[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O,-0.27,,,,,355,3,5,6,79.0221,103.7,0.4043
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2)C3=CC=CC=C3,3.17,0.13,,,,314.06,0,4,3,83.7668,60.44,2.5577
CS(=O)(=O)C1=CC=C(C=C1)C2=CN3C=CC=CC3=N2,1.8,,,,,272.06,0,4,2,73.7378,51.44,2.4048
CS(=O)(=O)C1=CC=C(C=C1)Cl,1.06,,,,,189.99,0,2,1,44.5618,34.14,1.7435
CS(=O)(=O)C1=CC=CC(=C1)C[C@@H](C(=O)O)NC(=O)C2=C(C=C3CN(CCC3=C2Cl)C(=O)C4=CC5=C(C=C4)C=CO5)Cl,4.02,0.01,,,,614.07,2,6,7,153.2663,133.99,4.7673
CS(=O)(=O)c1cc(Cl)c(N=C(O)N2CCN3C(=O)N([C@H]4C[C@@H]4c4ccccc4)C(=O)[C@@H]3C2)c(Cl)c1,3.43,0.007,,,,536.07,1,5,4,131.1926,110.59,3.4469
CS(=O)(=O)c1cc(CN=C(O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1,2.29,0.26,,,,425.1,1,7,5,109.0396,110.33,2.8629
CS(=O)(=O)c1ccc(-c2c[nH]c(=NCc3ccco3)n3cnnc23)cc1,2.4,0.13,,,,369.09,1,7,4,93.8585,105.62,1.8218
CS(=O)(=O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1,-0.06,0.01,,,,410.1,4,8,5,99.383,133.52,-0.0642
CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1,4.48,0.028,,,,529.07,0,10,6,136.0868,140.45,4.47828
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)C(F)(F)C2,3.12,0.195,,,,383.04,1,5,3,84.3516,87.39,3.11798
CS(=O)(=O)c1ccc2c(c1)C(O)=Nc1cccc(n1)-c1nncn1CCCCO2,2.17,0.24,,,,413.12,1,8,1,106.3596,119.56,2.5525
CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)[C@@H]4CCCC[C@H]4C(O)=NC4(C#N)CC4)CC3)sc2c1,2.33,0.42,,,,515.17,1,8,5,134.6126,126.96,3.16748
CS(=O)(=O)C1CCN(Cc2ccnc(N=c3[nH]cc(C#N)s3)c2)CC1,2.16,0.345,,,,377.1,1,7,4,95.9875,102.21,1.58428
CS(=O)(=O)CCNCC1=CC=C(O1)C2=CC3=C(C=C2)N=CN=C3NC4=CC(=C(C=C4)OCC5=CC(=CC=C5)F)Cl,4.66,,,,,580.13,2,8,11,154.1242,106.35,6.1391
CS(=O)(=O)N(CC(O)=Nc1ccc(F)cn1)c1ccccc1Cl,2.28,0.09,,,,357.04,1,4,5,87.5606,82.86,2.9283
CS(=O)(=O)N=C(O)/C=C/c1cn(-c2ccc(Cl)cc2)nc1-c1ccncc1,2.68,0.00015,,,,402.06,1,5,5,105.7466,97.44,3.517
CS(=O)(=O)N=C(O)C1CC1c1cn(-c2ccc(Cl)cc2)nc1-c1ccncc1,2.77,0.0001,,,,416.07,1,5,5,107.5606,97.44,3.6073
CS(=O)(=O)N=C(O)CCc1cc(-c2ccc(Br)cc2)nn1-c1ccc(Cl)cc1,3.96,0.0001,,,,480.99,1,4,6,114.9386,84.55,4.8039
CS(=O)(=O)N=C(O)CCc1ccccc1,0.7,0.128,,,,227.06,1,2,4,59.6706,66.73,1.5353
CS(=O)(=O)N=C(O)CCc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1,3.96,4.00E-05,,,,480.99,1,4,6,114.9386,84.55,4.8039
CS(=O)(=O)N=C(O)CCc1cn(-c2ccc(Br)cc2)nc1-c1cccnc1,2.71,0.00022,,,,448.02,1,5,6,107.7236,97.44,3.5455
CS(=O)(=O)N=C(O)CCc1cn(-c2ccc(Br)cc2)nc1-c1ccncc1,2.71,9.00E-05,,,,448.02,1,5,6,107.7236,97.44,3.5455
CS(=O)(=O)N=C(O)CCc1cn(-c2ccc(Br)cc2)nc1C1CCOCC1,2.54,0.0007,,,,455.05,1,5,6,107.2866,93.78,3.3775
CS(=O)(=O)N=C(O)CCc1cn(-c2ccc(C(F)(F)F)nc2)nc1-c1ccc(Cl)cc1,3.61,0.00036,,,,472.06,1,5,6,110.0356,97.44,4.4552
CS(=O)(=O)N=C(O)CCc1cn(-c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1,3.85,0.00023,,,,437.04,1,4,6,112.2486,84.55,4.6948
CS(=O)(=O)N=C(O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,1.65,0.9963,,,,480.03,3,5,5,119.8465,131.93,2.4866
CS(=O)(=O)N=C(O)OCc1cn(-c2ccc(Cl)cc2)nc1-c1ccncc1,2.77,0.0003,,,,406.05,1,6,5,101.5016,106.67,2.9779
CS(=O)(=O)N1CCC2=C(N=C(N=C21)N3CCOCC3)C4=CN=C(N=C4)N,0.52,,3,7.6329,,377.13,1,9,3,96.3962,127.43,-0.3255
CS(=O)(=O)N1CCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1,2.31,0.05,,,,462.16,1,8,4,125.2095,120.33,1.7289
CS(=O)(=O)N1CCO[C@H](c2csc(-c3cc(N4CCOCC4)ccc3NC(=O)c3ncc[nH]3)n2)C1,1.96,0.21,,,,518.14,2,9,6,132.2327,129.75,1.955
CS(=O)(=O)NC(=O)C1=C(C=CC(=C1)OC2=C(C=C(C=C2)C(F)(F)F)Cl)[N+](=O)[O-],2.9,0.017,0,,,437.99,1,6,5,91.9344,115.61,3.7487
CS(=O)(=O)NC(=O)CCC/C=C\C[C@@H]1[C@H]([C@@H](CC1=O)O)/C=C/[C@@H](COC2=CC=CC=C2)O,2.54,,,,,465.18,3,7,12,120.2891,130,1.741
CS(=O)(=O)NC(O)=NCc1cc(-c2ccc(Br)cc2)oc1-c1ccncc1,3.53,7.00E-05,,,,449,2,5,5,106.8223,104.79,3.7343
CS(=O)(=O)NC(O)=NCc1ccccc1,0.45,0.31,,,,228.06,2,3,3,58.1893,78.76,0.6498
CS(=O)(=O)NC(O)=NCc1cn(-c2ccc(Cl)cc2)nc1-c1ccncc1,2.35,0.00041,,,,405.07,2,6,5,103.5523,109.47,2.5509
CS(=O)(=O)NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12,4.01,0.019,,,,539.09,1,5,5,115.8383,89.54,4.0107
CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=CC=C2,2.6,,,,,308.05,1,5,5,78.0789,98.54,2.7586
CS(=O)(=O)NC1=C(C=C2C(=C1)OC=C(C2=O)NC=O)OC3=CC=CC=C3,1.94,,,,,374.06,2,6,6,97.1532,114.71,2.5251
CS(=O)(=O)Nc1cc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OCC1CC1,6.32,0.0013,,,,686.11,1,8,15,161.703,127.1,6.3181
CS(=O)(=O)Nc1ccc(C(=O)O[C@@H](Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1,6.32,0.0002,,,,686.11,1,8,15,161.703,127.1,6.3181
CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1,2.94,0.02,,,,432.07,3,5,10,109.446,87.66,2.9369
CS(=O)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,1.18,0.024,,,,436,4,8,7,90.8534,141.74,0.9894
CS(=O)(=O)O.C#CCN[C@@H]1CCC2=CC=CC=C12,2.31,,,,,267.09,2,3,2,71.8123,66.4,1.4007
CS(=O)(=O)O.C1=CC(=CC=C1C(=O)OC2=CC3=C(C=C2)C=C(C=C3)C(=N)N)N=C(N)N,2.2,,,,,443.13,5,6,4,119.307,194.94,1.75197
CS(=O)(=O)O.C1CCC2(C1)CC(=O)N(C(=O)C2)CCNCC3COC4=CC=CC=C4O3,3.03,,,,,454.18,2,7,5,113.5503,122.24,1.6294
CS(=O)(=O)O.CS(=O)(=O)O.C1=CC(=C(N)N)C=CC1=C/C=C/2\C=CC(=CC2=O)C(=N)N,1.51,,,,,472.11,6,8,2,119.1121,227.72,-1.61413
CS(=O)(=O)OCC(C(COS(=O)(=O)C)O)O,-2.55,,,,,278.01,2,8,7,53.6052,127.2,-2.3394
CS(=O)(=O)OCCCCOS(=O)(=O)C,-0.52,1,1.39,3.536577,0.942622951,246.02,0,6,7,50.8256,86.74,-0.281
CS(=O)(=O)OCCOS(=O)(=O)C,-0.252996,,,,,217.99,0,6,5,41.5916,86.74,-1.0612
CS(=O)C,-1.35,,,,,78.01,0,1,0,19.9904,17.07,-0.0053
CS(=O)CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,2.95,0.9889,,,,435.05,2,4,5,113.8723,82.27,2.949
CS[C@H]1CN(c2ncc(C(=O)O)s2)CC[C@H]1N=C(O)c1[nH]c(C)c(Cl)c1Cl,3.52,0.015,,,,448.02,3,6,5,111.7098,101.81,4.09972
CSC(=O)C1=C2C(=CC=C1)N=NS2,3.1,0.0232,863,2195.7309,,209.99,0,5,1,55.2605,42.85,2.1945
CSC1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,5.3,,,,,293.84,0,1,1,63.273,0,5.6755
CSC1=CC=C(C=C1)C=O,2.43,,,,,152.03,0,2,2,43.6105,17.07,2.221
CSC1=CC=C(C=C1)Cl,4.08,,,,,158,0,1,1,43.233,0,3.0619
CSC1=NC=CN=C1,1.17,,,,,126.03,0,3,1,33.813,25.78,1.1985
CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl,3.93,,,,,357.95,1,3,3,89.4207,37.91,6.0373
CSC1=NC2=CC=CC=C2S1,3.14988,,,,,181,0,3,1,51.401,12.89,3.0182
CSc1cc(C)nc(O)c1CN=C(O)c1c(C)n([C@H](C)C2CCC(N3CC(OC4CC4)C3)CC2)c2ncccc12,4.98,0.03,,,,563.29,2,8,9,159.6846,96,5.96344
CSc1cc(C)nc(O)c1CN=C(O)c1c(C)n([C@H](C)C2CCN(CC(F)(F)F)CC2)c2ccccc12,5.43,0.03,,,,534.23,2,6,7,141.8946,73.88,6.42074
CSc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2cc(C)ns2)[nH]1,3.35,0.006,49.7,126.45171,,343.07,2,7,3,90.9794,87.02,2.77172
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(N=C(C)O)c2)n1C,3.97,0.037,,,,356.11,1,5,4,99.0118,63.3,4.618
CSc1ncnc2c1c1c(ccn1C)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.26,0.11,,,,350.1,3,9,3,88.7954,105.56,0.2564
CSc1ncnc2c1c1occc1n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,0.51,0.16,,,,337.07,3,9,3,82.0904,113.77,0.5109
CSCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)N,3.8,,,,,1142.35,13,16,33,286.7386,426.8,-1.3294
CSCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](CO)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCC(=N)O)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H](N)CCCCN)C(=O)N1CCCC1C(O)=N[C@@H](Cc1ccccc1)C(=O)O,,0.43,,,,2137.2,33,28,69,585.0956,940.55,4.09825
CSCCC(C(=O)O)N,-1.87,,,,,149.05,2,3,4,38.6102,63.32,0.1514
CSCCNC1=C2C(=NC(=N1)SCCC(F)(F)F)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(C(P(=O)(O)O)(Cl)Cl)O)O)O,-0.21,0.02,,,283.9506173,774.95,7,15,15,152.683,255.91,2.8505
FC(F)(F)c1c(OC[C@H]2C[C@@H]2c2ccc(Cl)cc2)ccn2c(CC3CC3)nnc12,5.54,0.002,,,,421.12,0,4,6,102.212,39.42,5.5365
FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4cnc[nH]4)n3)cc2)cc1,4.94,0.065,,,,372.08,1,5,4,88.8337,76.83,4.9378
FC(F)(F)COc1cccn2[nH]c(=NC3[C@H]4CC[C@@H]3CN(c3ccnc(C(F)(F)F)c3)C4)nc12,4.41,0.012,,,,486.16,1,6,4,108.1097,70.81,3.833
Fc1c(-c2c(C(F)(F)F)nc3cnc(-c4cccc(C(F)(F)C(F)(F)F)c4)cn23)ccc2n[nH]cc12,6.75,,,,,515.08,1,4,3,108.4197,58.87,6.7516
Fc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1,2.7,0.08,,,,502.22,1,10,6,138.1317,93.46,3.2802
Fc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1C(F)(F)F,4.12,0.002,,,,369.14,0,3,5,88.356,21.7,4.1243
Fc1cc(CN2CCO[C@H](COc3ccccc3)C2)ccc1Cl,3.76,0.006,,,,335.11,0,3,5,88.364,21.7,3.7589
Fc1cc2ncn(C3C[C@@H]4C(CNC(c5ccc(Cl)cc5)C(F)(F)F)[C@@H]4C3)c2cc1F,6.06,0.002,,,,455.12,1,3,5,106.6407,29.85,6.0582
Fc1ccc([C@@H]2CN(CCc3ccccc3)CC[C@H]2c2cc(-c3ccc(Cl)cc3)[nH]n2)cc1.O=C(O)C(F)(F)F,6.69,0.03,,,,573.18,2,3,6,145.8095,69.22,7.3183
Fc1ccc(-c2cc(C3(c4ccccc4)CCN(CCc4ccccc4)CC3)n[nH]2)cc1.O=C(O)C(F)(F)F,5.84,0.07,,,,539.22,2,3,6,140.7145,69.22,6.4737
Fc1ccc(-c2cn3c(-c4ccc5n[nH]cc5c4F)c(C(F)(F)F)nc3cn2)cc1C(F)(F)C(F)(F)F,6.89,,,,,533.07,1,4,3,108.3777,58.87,6.8907
Fc1ccc(-c2cn3c(-c4ccc5n[nH]cc5c4F)c(C(F)(F)F)nc3cn2)cc1C(F)(F)F,6.26,0.0001,,,,483.07,1,4,2,103.4307,58.87,6.2554
Fc1ccc(-c2cn3c(-c4ccc5n[nH]cc5c4F)c(C4CC4)nc3cn2)cc1C(F)(F)F,6.11,,,,,455.12,1,4,3,110.4037,58.87,6.114
Fc1ccc(-c2cnc3nnc(CSc4ncnc5n[nH]cc45)n3n2)cc1,2.28,,121,307.8603,,379.08,1,9,4,95.2157,110.43,2.284
Fc1ccc(CC[C@@H]2CN(Cc3c[nH]c4cc(Cl)ccc34)CCC2(F)F)cc1,6.05,0.001,,,,406.14,1,1,5,106.3607,19.03,6.0504
Fc1ccc(CC[C@@H]2CN(Cc3c[nH]c4cc(F)ccc34)CCC2(F)F)cc1,5.54,0.004,,,,390.17,1,1,5,101.3087,19.03,5.5361
Fc1ccc(N=c2[nH][nH]c3cccnc23)cc1Cl,3.49,0.017,,,,262.04,2,2,1,67.0774,56.83,2.9159
Fc1ccc2[nH]cc(CN3CCC(F)(F)[C@@H](CCc4ccccc4)C3)c2c1,5.4,0.001,,,,372.18,1,1,5,101.3507,19.03,5.397
Fc1ccc2c(CN3CCC(F)(F)[C@H](CCc4ccccc4)C3)c[nH]c2c1,5.4,0.001,,,,372.18,1,1,5,101.3507,19.03,5.397
Fc1ccc2c(CN3CCC(F)(F)[C@H](CCc4ccccc4F)C3)c[nH]c2c1,5.54,0.005,,,,390.17,1,1,5,101.3087,19.03,5.5361
Fc1ccc2c(CN3CCO[C@H](COc4cccc(Cl)n4)C3)c[nH]c2c1,3.64,0.015,,,,375.11,1,4,5,98.0157,50.38,3.6352
Fc1ccc2c(CN3CCO[C@H](COc4cccc(F)n4)C3)c[nH]c2c1,3.12,0.009,,,,359.14,1,4,5,92.9637,50.38,3.1209
Fc1ccc2c(CN3CCO[C@H](COc4ccccc4)C3)c[nH]c2c1,3.59,0.017,,,,340.16,1,3,5,95.2107,37.49,3.5868
Fc1ccccc1CC[C@@H]1CN(Cc2c[nH]c3cc(Cl)ccc23)CCC1(F)F,6.05,0.005,,,,406.14,1,1,5,106.3607,19.03,6.0504
FCCCN1CC(Nc2ccc([C@@H]3c4ccc5n[nH]cc5c4C[C@@H](C(F)F)N3CC(F)F)nc2)C1,4.26,0.28,,,,494.22,2,5,9,122.8224,60.08,4.2599
N#C/C(=C\c1ccc2c(c1)CCO2)S(=O)(=O)c1ccc(Cl)cc1Cl,,0.05,,,,378.98,0,4,3,92.8788,67.16,4.26668
N#C[C@@H]1C[C@H]1c1c(Cl)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12,3.89,0.056,,,,427.02,0,6,3,94.274,75.98,3.89198
N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)CCCC1,0.29,0.77,,,,276.16,2,5,4,71.1695,100.15,0.28786
N#C[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccc([123I])cc1,3.12,0.937,,,,461.09,0,3,5,107.18,64.41,3.11948
N#C[C@H](Cc1ccc(-c2ccc3oc(=O)n(CC(F)F)c3c2)cc1)N=C(O)[C@@H]1CNCCCO1,2.46,0.07,,,,470.18,2,7,7,122.3095,112.78,3.29628
N#CC1(c2ccccc2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3O)c(=O)n3ccccc23)CC1,3.39,0.148,,,,484.25,2,6,5,137.64,97.84,3.39018
N#CC1(c2ccccc2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1,5.16,0.011,,,,479.26,1,4,4,140.3283,67.57,5.15648
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)N[C@H]3CCCC[C@@H]3F)c(=O)n3ccccc23)CC1,3.76,0.185,,,,487.24,1,6,5,134.3242,90.5,3.76238
N#CC1(c2ccccn2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1,4.55,0.08,,,,480.25,1,5,4,138.1233,80.46,4.55148
N#CC1(c2cccnn2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1,3.95,0.144,,,,481.25,1,6,4,135.9183,93.35,3.94648
N#CC1(c2ccncn2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1,3.95,0.09,,,,481.25,1,6,4,135.9183,93.35,3.94648
N#CC1(c2cnccn2)CCN(Cc2cc3c(c4ccccc24)CN([C@H]2CCCC[C@@H]2O)C3=O)CC1,3.95,0.086,,,,481.25,1,6,4,135.9183,93.35,3.94648
N#CC1(COc2nc(C3CC3)c(C(O)=NC3C4CC5CC3CC(O)(C5)C4)s2)CC1,3.37,0.16,,,,413.18,2,6,6,108.3226,98.73,3.94728
N#CC1(N=C(O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3ccccc3)CC2)CC1,,0.28,,,,380.22,1,4,4,108.3248,79.93,3.15428
N#CC1(N=C(O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)COCC4)CC2)CC1,1.84,0.49,,,,443.2,1,7,4,117.3568,102.05,2.68348
N#CC1(N=C(O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4ccccc4s3)CC2)CC1,2.92,0.17,,,,437.19,1,6,4,121.5028,92.82,3.76398
N#CC1(N=C(O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4cnccc4s3)CC2)CC1,2.32,0.35,,,,438.18,1,7,4,119.2978,105.71,3.15898
N#CC1(N=C(O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)N=C(O)c2cnn(-c3ccc(F)nc3)n2)CC1,2.87,0.0148,,,,537.09,2,8,8,121.5466,141.8,4.28198
N#CC1(N=C(O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)N=C(O)c2cnn(-c3cccnc3)n2)CC1,2.73,0.0395,,,,519.1,2,8,8,121.5886,141.8,4.14288
N#Cc1c[nH]c(=Nc2cc(CN3CCN(C(=N)O)CC3)ccn2)s1,1.35,0.092,,,,343.12,3,6,3,90.0502,115.39,1.18565
N#Cc1c[nH]c(=Nc2cc(CN3CCN(C(=O)CO)CC3)ccn2)s1,0.79,0.262,,,,358.12,2,7,4,91.7875,108.61,0.21178
N#Cc1c[nH]c(=Nc2cc(CN3CCNCC3)ccn2)s1,1.56,0.694,,,,300.12,2,6,3,80.9914,80.1,0.98048
N#Cc1c[nH]c(=Nc2cc(CN3CCOCC3)ccn2)s1,1.99,0.091,,,,301.1,1,6,3,78.9407,77.3,1.40748
N#Cc1cc(C(O)=NCCCN2CCCC2)cc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1,5.29,0.038,,,,560.33,2,5,10,171.5725,81.89,5.86178
N#Cc1cc(Cl)c(C(O)=Nc2ccnc(N=C(O)[C@H]3C[C@H]3F)c2)c(Cl)c1,3.81,0.068,,,,392.02,2,4,4,96.9666,101.86,4.84238
N#Cc1cc(Cl)c(C(O)=Nc2ccnc(N=C(O)C3CC3)c2)c(Cl)c1,3.86,0.022,,,,374.03,2,4,4,96.6876,101.86,4.89438
N#Cc1cc(Cl)cc(Oc2c(Cl)ccn(Cc3[nH]nc4ncccc34)c2=O)c1,4.14,0.033,,,,411.03,1,6,4,104.9437,96.59,4.13868
N#Cc1cc(F)c(C(O)=Nc2ccnc(N=C(O)[C@H]3C[C@H]3F)c2)c(Cl)c1,3.29,0.134,,,,376.05,2,4,4,91.9146,101.86,4.32808
N#Cc1cc(F)cc(C(O)=Nc2cccc(Cl)c2)c1,3.6,0.029,,,,274.03,1,2,2,71.3928,56.38,3.98708
N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)[C@@H](O)C(F)(F)S3(=O)=O)c1,3.84,0.37,,,,405.01,1,5,3,79.6806,87.39,3.84078
N#Cc1cc(S(=O)(=O)N=c2nc[nH]s2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1,4.48,0.00543,,,,504.03,1,8,5,112.9145,133.98,3.90058
N#Cc1cc(S(=O)(=O)N=c2nc[nH]s2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNCCC2CCNCC2)c1,7.23,0.00497,6.5,16.53795,,719.2,3,9,11,182.4729,145.15,6.65188
N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cc(C(=O)O)ccc2F)cc1,4.27,0.046,,,,411.1,1,5,4,114.3423,95.98,4.26508
N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccc[n+]([O-])c2)cc1,3.06,0.321,,,,366.11,0,5,3,106.385,85.62,3.06118
N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=N)O)c2)cc1,3.53,0.029,,,,392.13,2,5,4,116.8825,102.76,4.31115
N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1,4.13,0.035,,,,393.11,1,5,4,114.3843,95.98,4.12598
N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)s1,4.19,0.008,,,,399.07,1,6,4,112.2613,95.98,4.18748
N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cccc(S(N)(=O)=O)c2)cc1,3.08,0.029,,,,428.09,1,6,4,118.7982,118.84,3.07518
N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2ccccc2O)cc1,4.13,0.019,,,,365.12,1,5,3,109.0898,78.91,4.13338
N#Cc1ccc(-c2ccc(C[C@@H](C#N)N=C(O)[C@@H]3CCCC[C@@H]3N)cc2)cc1,3.29,0.07,,,,372.2,2,4,5,109.6952,106.19,4.13396
N#Cc1ccc(-c2ccc(C[C@@H](C#N)N=C(O)[C@@H]3CCCCC[C@@H]3N)cc2)cc1,3.68,0.03,,,,386.21,2,4,5,114.3122,106.19,4.52406
N#Cc1ccc(-c2ccc(C[C@@H](C#N)N=C(O)[C@@H]3CNCCCO3)cc2)cc1,2.15,0.09,,,,374.17,2,5,5,106.9885,101.43,2.99496
N#Cc1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1,1.06,0.11,,,,391.08,4,7,4,95.9982,123.17,1.05738
N#Cc1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1,0.4,0.01,,,,357.12,4,7,4,90.9882,123.17,0.40398
N#Cc1ccc(CCN=C(O)[C@@H]2CCN2c2cc(-c3ccc(C4CCC(C(=O)O)CC4)cc3)nc(C(F)(F)F)n2)cc1,5.33,0.001,,,,577.23,2,6,8,150.3476,122.7,6.17038
N#Cc1ccc(N2CCN([C@H]3C=C(c4cc5ncccc5c(O)n4)CC3)CC2)cc1,3.16,0.017,,,,397.19,1,6,3,117.1448,76.28,3.57508
N#Cc1ccc(NC(O)=NC2C3CC4CC(C3)CC2C4)cc1,3.5,0.01,,,,295.17,2,2,2,85.6765,68.41,3.70888
N#Cc1ccc(NCC(F)(F)c2ccc(F)c(F)c2)c(F)c1CC(O)=NCCONC(=N)N,2.25,0.01,,,,470.15,5,5,10,109.4933,139.54,3.09315
N#Cc1ccc(NCC(F)(F)c2cccc(Cl)c2)c(F)c1CC(O)=NCCONC(=N)N,2.63,0.048,,,,468.13,5,5,10,114.5873,139.54,3.46835
N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(O)=NCCONC(=N)N,2.11,0.15,,,,452.16,5,5,10,109.5353,139.54,2.95405
N#Cc1ccc(NCC(F)(F)c2ccccc2)c(F)c1CC(O)=NCCONC(=N)N,1.97,0.063,,,,434.17,5,5,10,109.5773,139.54,2.81495
N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(O)=NCc1ccc(=N)[nH]c1,3.13,0.15,,,,440.16,4,5,8,111.8549,120.94,3.80305
N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(O)=NCc1ccc2c(=N)[nH]oc2c1,3.88,0.013,,,,480.15,4,6,8,121.6269,134.08,4.54925
N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(O)=NCCONC(=N)N,1.37,0.44,,,,435.16,5,6,10,107.3723,152.43,2.20995
N#Cc1ccc(NCc2cccc3cccnc23)c(F)c1CC(O)=NCCONC(=N)N,1.93,0.004,,,,435.18,5,6,9,119.8213,152.43,2.77135
N#Cc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)N=C(O)CO4)CC1)C(=O)CO2,1.26,0.23,,,,462.2,2,8,6,124.7625,123.31,1.91328
N#Cc1cccc(C(O)=N[C@@H]2CCC[C@@H](N=C(O)c3ccccn3)C2)c1,2.42,0.157,,,,348.16,2,4,4,99.7696,101.86,3.57388
N#Cc1cccc(Cl)c1-c1ccc2nc(O)[nH]c2c1,3.05,5.1,,,,269.04,2,3,1,72.9195,72.7,3.46058
N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1,2.74,0.032,153,389.2779,,450.18,1,7,4,127.5193,106.24,3.15528
N#Cc1cnc(Nc2cc(NC[C@H]3CNCCO3)c(C(F)(F)F)cn2)cn1,1.91,0.0021,,,,379.14,3,8,5,90.3681,107.78,1.90598
N#Cc1cnc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1,0.73,0.05,,,,431.09,4,9,4,105.1902,140.99,0.72928
N#Cc1cnc2ccc(F)cc2c1N1CCC(C(O)=NCc2ccccc2)CC1,3.78,0.031,,,,388.17,1,4,4,111.5628,72.51,4.61868
N#Cc1cncc(Oc2cc(C(O)=Nc3ccc(F)cn3)c3ncnn3c2)c1,2.57,0.135,,,,375.09,1,8,4,95.0338,121.58,2.95868
N#Cc1csc(N=C(O)C2c3ccccc3Oc3ccccc32)n1,3.89,0.027,,,,333.06,1,5,2,91.3538,78.5,4.54058
N#CCC1CCC(n2c(O)nc3cnc(Nc4cccnc4O)nc32)CC1,2.2,0.17,,,,365.16,3,9,4,97.3973,132.77,3.02108
N#CCc1cccc(Cl)c1-c1ccc2nc(O)[nH]c2c1,3.24,2.7,,,,283.05,2,3,2,77.5215,72.7,3.65498
N#CCN=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(C#N)cc2)CC1,1.65,0.53,,,,379.2,1,5,4,105.9418,103.72,2.49336
N#CCN=C(O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccc(F)cc2)CC1,1.92,0.39,,,,372.2,1,4,4,101.1848,79.93,2.76078
N#CCN1CCC(n2c(=O)cnc3cnc4ccc(-c5ccc(=N)[nH]c5)cc4c32)CC1,2.75,0.36,,,,411.18,2,7,3,117.2694,114.45,2.57975
N(=O)[O-].[K+],-0.26,,,,,84.96,0,3,0,9.162,52.49,-2.7454
N(=O)[O-].[Na+],-0.26,,,,,68.98,0,3,0,9.162,52.49,-2.7454
N[C@@H](C(=O)N1CCC[C@H]1C(O)=NCc1cc(Cl)ccc1OCC(O)=NC1CC1)C1CCCCC1,2.51,0.12,,,,490.23,3,5,9,133.086,120.74,4.1928
N[C@@H](CC(=O)N1CCN(C(=O)c2ccccn2)CC1)Cc1cc(F)c(F)cc1F,,0.497,,,,406.16,1,4,5,99.3329,79.53,1.7434
N[C@@H](CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1,2.12,0.921,,,,392.08,2,8,7,92.7602,129.04,2.1219
N[C@@H](Cn1c(=O)cnc2ccc(F)cc21)C1CCC(NCc2ccc3c(n2)N=C(O)CO3)CC1,1.94,0.7,,,,466.21,3,8,6,125.9779,127.65,2.5869
N[C@@H](Cn1c(=O)cnc2ccc(F)cc21)C1CCC(NCc2ncc3c(n2)N=C(O)CO3)CC1,1.33,0.73,,,,467.21,3,9,6,123.7729,140.54,1.9819
N[C@@H]1CC[C@@H](n2cc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)n2)C1,4.1,0.034,,,,334.14,2,3,2,85.3851,59.63,4.1025
N[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,5.08,0.008,,,,511.06,2,6,7,124.9039,94.31,5.0752
N[C@H](C(=O)N1CC(CNc2ccc(F)cc2)C2(C1)CN(c1cc(F)cc(F)c1)C2)c1ccc(O)cc1,3.89,0.025,,,,496.21,3,5,6,130.9989,81.83,3.8864
N[C@H]1CN(c2ncnc(N3CCC(F)(F)C3)n2)C[C@@H]1N1CC(F)(F)CCC1=O,0.49,0.83,,,,403.17,1,7,3,91.4744,91.48,0.4906
N=C(c1ccc(C(=O)Nc2ccccc2C(O)=Nc2ccc(Cl)cn2)cc1)N1CCCCC1,5.05,0.11,,,,461.16,3,4,5,131.1627,101.67,5.43487
N=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NO,2.32,0.994,,,,417.07,5,5,4,107.5878,121.31,2.52657
N=C(N)c1cc2c(OC(COC(O)=Nc3ccccc3CN3CCNCC3)c3ccccc3)cccc2s1,4.96,0.05,,,,529.21,4,7,9,152.9166,116.19,4.97297
N=C(N)c1ccc(CN=C(O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)Cc4ccccc4)C(O)=N2)CC3)cc1.O=C(O)C(F)(F)F,2.33,0.67,,,,935.36,8,10,8,244.4234,263.2,4.64757
N=C(N)c1ccc(CN=C(O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)Cc3ccccc3)C(O)=N2)cc1.O=C(O)C(F)(F)F,1.55,0.61,,,,907.33,8,10,8,235.1894,263.2,3.86737
N=C(N)c1ccc(CN=C(O)[C@@H]2CCCN2C(=O)[C@@H](NCC(=O)O)C(c2ccccc2)c2ccccc2)s1,2.51,0.491666667,,,,533.21,5,6,11,147.9914,152.1,3.35457
N=C(N)Nc1nccc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc12,3.16,0.002,,,,340.07,4,3,3,94.6851,112.09,3.55877
N=C(N)NOCCN=C(O)Cn1c(Cl)c[nH]c(=NCC(F)(F)c2ccccc2)c1=O,0.63,0.12,,,,443.13,5,6,9,106.7613,153.87,0.89367
N=C(O)[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@@H](N)Cc1ccccc1,1.43,0.6,,,,337.18,3,3,5,97.7779,90.41,2.47637
N=C(O)[C@H](Cc1ccccc1)N=C(O)OCc1ccccc1,2.01,0.19,,,,298.13,3,3,6,85.5843,85.9,3.26377
N=C(O)C(CCC1(N2CC(Oc3cccc(O)c3)C2)CCCC1)(c1ccccc1)c1ccccc1,5.02,,121,307.8603,,470.26,3,4,9,138.5483,76.78,6.06977
N=C(O)C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2,2.85,0.18,,,,373.25,2,3,5,104.6629,70.38,3.90077
N=C(O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl,6.13,,3,7.6329,,464.14,2,2,5,131.1055,47.32,7.18287
N=C(O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F,3.91,0.0001,,,,354,2,4,4,84.7775,66.2,4.69027
N=C(O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCC2)CC1,3.27,0.21,,,,532.23,3,8,7,133.7699,120.18,4.05327
N=C(O)c1cc(-c2ccc(F)cc2)n2nc(CCc3ccnc(C(F)(F)F)c3)cc2n1,3.83,0.02,,,,429.12,2,5,5,104.4855,87.16,4.61777
N=C(O)c1cc(-c2ccc(F)cc2)n2nc(COc3ccnc(Br)c3)cc2n1,3.37,0.03,,,,441.02,2,6,5,104.1075,96.39,4.15527
N=C(O)c1cc(-c2ccc(F)cc2)n2nc(COc3ccnc(C(F)(F)F)c3)cc2n1,3.63,0.01,,,,431.1,2,6,5,101.4095,96.39,4.41157
N=C(O)c1cc(-c2ccc(F)cc2F)n2nc(COc3ccnc(C(F)(F)F)c3)cc2n1,3.77,0.03,,,,449.09,2,6,5,101.3675,96.39,4.55067
N=C(O)c1cccc(C2C[C@@H]3CC[C@H](C2)N3CCN(CC2CCCCC2)C(=O)[C@@H](O)CO)c1.O=S(=O)(O)O,2.26,0.77,,,,555.26,6,7,9,141.8155,182.69,2.38967
N=C(O)c1cccc(-c2ccc3c(c2)sc2c(=N)[nH]cnc23)c1,3.19,0.037,,,,320.07,4,4,2,92.2249,96.61,3.80744
N=C(O)c1cccc(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1,3.26,0.72,,,,395.16,3,5,6,105.4182,94.78,4.04287
N=C(O)c1cccc2c(N[C@H](CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12,4.26,0.05,,,,449.12,3,5,6,112.8702,85.13,5.04427
N=C(O)c1ccn(-c2ccc(=NCC3(c4ncccc4F)CCC3)[nH]n2)c1,2.43,0.61,,,,366.16,3,5,5,97.5262,102.94,2.64047
N=C(O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1,2.38,0.49,,,,384.15,3,6,6,99.3092,99.71,3.16657
N=C(O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CCC3)nc2)c1,2.43,0.51,,,,366.16,3,6,6,99.0302,99.71,3.21857
N=C(O)c1cn(CC(=O)N2[C@H](C(O)=Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2ccccc12,2.53,0.131,,,,481.07,3,5,5,120.2023,114.8,3.95977
N=C(O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1,3.85,,3,7.6329,,343.17,3,3,4,104.2829,82.99,4.63687
N=C(O)c1cnc(N[C@@H]2CCCC[C@@H]2N)[nH]c1=Nc1cccc(-n2nccn2)c1,1.58,0.014,,,,393.2,5,8,5,108.4813,153.88,1.78797
N=C(O)c1cnc2c(N[C@H]3C[C@H]3F)cc(=Nc3cccc(-c4ccc(C(F)(F)F)cc4F)c3)[nH]n12,4.92,0.004,,,,488.14,4,5,5,117.9849,101.56,5.12537
N=C(O)c1cncc(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)n1,2.99,0.035,,,,339.16,3,4,5,93.8773,107.16,3.77547
N=C(O)c1cncc(-c2ccc(C3CCC(CCO)CC3)cc2)n1,2.9,0.028,,,,325.18,3,4,5,93.3273,90.09,3.68317
N=C(O)c1cnn(-c2ccc(=NCC3(c4ncccc4F)CC(F)C3)[nH]n2)c1,1.78,0.36,,,,385.15,3,6,5,95.6002,115.83,1.98347
N=C(O)c1cnn(-c2ccc(=NCC3(c4ncccc4F)CCC3)[nH]n2)c1,1.83,0.55,,,,367.16,3,6,5,95.3212,115.83,2.03547
N=C(O)c1cnn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1,1.78,0.85,,,,385.15,3,7,6,97.1042,112.6,2.56157
N=C(O)Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1,2.45,0.172,,,,423.11,3,6,4,114.5634,125.42,3.49617
N=C(O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,2.06,0.9962,,,,402.06,4,4,4,105.2944,109.28,3.10577
N=C(O)COc1ccc2c(c1)S(=O)(=O)NC(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)=N2,2.07,0.001,,,,500.12,4,8,7,125.9828,154.07,2.93057
N=C(O)n1cc(N=C(O)N2[C@H](C(O)=Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2ccccc21,3.36,0.036,,,,482.07,4,5,3,121.2151,130.32,4.43617
N=C(O)n1cc(N=C(O)N2[C@H](C(O)=Nc3cccc(C(F)(F)F)n3)C[C@H]3C[C@H]32)c2ccccc21,3.62,0.048,,,,472.15,4,5,3,118.5171,130.32,4.69247
N=C(O)Nc1sc(-c2ccccc2)cc1C(O)=N[C@H]1CCCNC1,2.39,0.077,,,,344.13,5,4,4,98.7907,100.73,3.37637
N=c1[nH]c(/C(=N/OC2(C(=O)O)CC2)C(O)=N[C@@H]2C(=O)N(S(=O)(=O)O)[C@@H]2CN2CCOC2=O)cs1,-1.99,0.87,,,,518.05,5,11,9,110.7026,235.34,-1.31553
N=c1[nH]c(-n2cc(C(=O)O)c(=O)c3cc(F)c(C4CC(O)C4)c(Cl)c32)c(F)cc1F,2.98,0.1145,,,,439.05,4,5,3,99.5755,119.17,2.80547
N=c1[nH]c(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(N)C4)c(Cl)c32)c(F)cc1F,1.88,0.297,,,,439.07,4,6,3,101.7821,128.2,1.71447
N=c1[nH]c2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl,3.59,0.026,,,,442.1,3,6,5,101.2042,96.15,3.41737
N=c1[nH]c2ccc(SC(F)(F)F)cc2s1,3.49,0.24,,,,249.98,2,3,1,53.9424,39.64,3.32077
N=c1[nH]cc(F)c2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O,,0.999,,,,252.1,4,5,1,60.181,97.92,0.03967
N=c1[nH]ccc(COc2cc(F)c3[nH]c(=N[C@@H]4CCCC[C@H]4O)sc3c2)c1Cl,4.36,0.014,,,,422.1,4,5,4,105.9489,97.25,3.61267
N=c1[nH]cnc2c1sc1cc(-c3cccc(C(O)=NCC(=O)N4CCOCC4)c3)ccc12,2.68,0.053,,,,447.14,3,6,4,124.1992,114.66,3.08747
N=c1[nH]cnc2c1sc1cc(-c3cccc(C(O)=NCCc4cccnc4)c3)ccc12,4.46,0.014,,,,425.13,3,5,5,124.7412,98.01,4.86637
N=c1[nH]cnc2c1sc1cc(-c3cccc(-c4nn[nH]n4)c3)ccc12,3.27,0.012,,,,345.08,3,6,2,95.9391,106.99,3.10417
N=c1[nH]oc2c(N3CC[C@@H](N=C(O)c4ccc(-c5cncnc5)cc4Cl)C3)ncc(Cl)c12,3.58,0.002,,,,469.08,3,7,4,121.4862,127.28,3.98267
N=c1[nH]oc2c(N3CC[C@@H](N=C(O)c4ccc(-n5cnc(CCO)c5)cc4Cl)C3)ncc(Cl)c12,2.84,0.005,,,,501.11,4,8,6,128.372,139.55,3.24617
N=c1[nH]oc2c(N3CC[C@@H](N=C(O)c4ccc(-n5cnc6ccccc65)cc4Cl)C3)ncc(Cl)c12,4.46,0.001,,,,507.1,3,7,4,135.0882,119.32,4.86457
N=c1[nH]oc2c(N3CC[C@@H](N=C(O)c4ccc(-n5cnc6ncccc65)cc4Cl)C3)ncc(Cl)c12,3.85,0.008,,,,508.09,3,8,4,132.8832,132.21,4.25957
N=c1[nH]oc2c(N3CC[C@@H](N=C(O)c4ccc(-n5cnnc5)cc4Cl)C3)ncc(Cl)c12,2.7,0.012,,,,458.08,3,8,4,115.3772,132.21,3.10637
N=c1[nH]oc2c(N3CC[C@@H](N=C(O)c4ccc(-n5cnnc5C(F)F)cc4Cl)C3)ncc(Cl)c12,3.64,0.012,,,,508.07,3,8,5,120.3342,132.21,4.04397
N=c1cc(-c2cc3c4c(c2)Oc2ccccc2N=C4NN3)[nH]c(=N)[nH]1,3.03,0.03,,,,331.12,6,6,1,91.7602,124.93,2.08284
N=c1cc(Cc2ccccc2)c2nn[nH]c2[nH]1,1.53,0.17,,,,225.1,3,3,2,63.3421,81.21,1.35627
N=c1cc(Cc2ccn(Cc3ccc4c(c3)CCNC4)n2)c2nn[nH]c2[nH]1,1.42,0.5,,,,360.18,4,6,4,100.0818,111.06,1.24677
N=c1cc(Cc2ccn(Cc3cccc(C4CCNCC4)c3)n2)c2nn[nH]c2[nH]1,2.24,0.2,,,,388.21,4,6,5,109.5158,111.06,2.06807
N=c1cc(SCc2ccccc2F)c2nn[nH]c2[nH]1,2.37,0.02,,,,275.06,3,4,3,70.0551,81.21,2.19687
N=c1ccc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)c[nH]1,4.36,0.016,,,,325.13,4,2,2,99.0278,84.11,4.18577
N=c1ccn(C[C@@H](CO)OCP(=O)(O)O)c(O)n1,-1.66,0.948,,,,279.06,5,7,6,58.6164,148.89,-1.41913
N=c1nc(C(=O)NCc2cccc3cccnc23)c2ccccc2[nH]1,2.69,0.036,34.8,88.54164,,329.13,3,4,3,94.8616,94.52,2.52057
N=c1nc(-c2cc3c4c(c2)O[C@@H]2CCC[C@H]2N=C4NN3)cc[nH]1,2.33,0.12,,,,308.14,4,6,1,85.2288,98.18,1.54637
N=c1nc(-c2ccccc2)c2ccccc2[nH]1,2.88,0.051,,,,221.1,2,2,1,67.3844,52.53,2.70937
N=c1nc(-c2cnn3ncccc23)cc[nH]1,0.77,0.42,,,,212.08,2,5,1,56.4234,82.72,0.59887
N=c1nc(N2CC[C@@H](N)C2)c2c([nH]1)-c1ccccc1CCC2,1.75,0.52,,,,295.18,3,4,1,86.7088,81.79,1.58227
N=c1nc(N2CC[C@H](NC(O)=Nc3ccc(Cl)c(C(F)(F)F)c3)C2)cc[nH]1,3.13,0.005,,,,400.1,4,4,3,94.3739,100.39,2.97537
N=c1nc(OCc2ccccc2)c2nn[nH]c2[nH]1,0.91,0.007333333,,,,242.09,3,5,3,62.6631,103.33,0.73947
N=c1nc2c(c[nH]1)ncn2CCC(CO)CO,-0.6,1,5.3,13.48479,,237.12,4,6,5,60.012,110.81,-0.77023
N=c1ncc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)c[nH]1,3.75,0.024,,,,326.13,4,3,2,96.8228,97,3.58077
N=c1ncn(Cc2c(Cl)cncc2Cl)c2[nH]cnc12,2.11,0.12,,,,294.02,2,5,2,71.0924,83.24,1.98897
N=C1NS(=O)(=O)c2ccccc21,0.09,0.48,,,,182.01,2,3,0,43.5922,70.02,0.30387
N=S1(=O)N=C(O)c2ccccc21,0.54,0.4,,,,182.01,2,2,0,44.7359,73.51,1.32547
NC(=O)C(=O)C(Cc1ccccc1)N=C(O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1,2.47,0.07,,,,457.16,2,6,8,124.0542,123.46,3.0437
NC(=O)C(=O)C(Cc1ccccc1)N=C(O)c1cccnc1-n1ccc(-c2ccccc2)n1,2.33,0.07,,,,439.16,2,6,8,124.0962,123.46,2.9046
NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCN=C(O)CCc1c[nH]c3ccccc13)C2,5.12,0.001,,,,578.19,5,5,10,162.0788,135.84,5.9632
NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n([C@H]3CCCNC3)c2n1,3.24,0.01,,,,352.09,2,4,3,91.3866,72.94,3.2439
NC(=O)c1nn(CC(=O)N2[C@H](C(O)=Nc3cccc(Br)n3)C[C@H]3C[C@H]32)c2ccccc12,1.92,0.08,,,,482.07,2,6,5,117.0577,126.7,2.5703
NC[C@H](NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1nc(CO)cs1,2.99,0.00281,,,,412.06,4,5,6,98.4531,104.03,2.9919
NC[C@H](NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(CO)cs1,3.22,0.00949,,,,428.09,4,5,6,98.4871,104.03,3.2182
NC1(C(O)=NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,2.23,0.22,15,38.1645,,384.15,3,5,4,107.4739,103.42,3.0657
Nc1c(C(O)=NCC(O)(CN(CCF)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1,3.01,0.07,,,,547.15,3,6,9,121.2085,116.97,3.5817
Nc1c(C(O)=NCC(O)(CN(CCO)C(=O)c2c(Cl)cccc2Cl)C(F)(F)F)cnn1-c1ccc(F)cc1,3.06,0.07,,,,577.09,4,7,9,132.4233,137.2,3.6331
Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(O)=Nc1cc(F)c(F)c(F)c1,2.22,0.0073,,,,447.09,3,5,4,99.9538,116.22,2.6069
Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(O)=Nc1ccc(F)c(C(F)F)c1,2.88,0.029,,,,461.1,3,5,5,104.9948,116.22,3.2663
Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(O)=Nc1ccc(F)c(F)c1,2.08,0.035,,,,429.1,3,5,4,99.9958,116.22,2.4678
Nc1ccc(C[C@@H](N)C(=O)N2CC(CNc3ccc(F)cc3)C3(C2)CN(c2cc(F)cc(F)c2)C3)cc1,3.63,0.025,,,,509.24,3,5,7,138.4975,87.62,3.633
NC1CCC(CN=C(O)[C@@H]2CCCN2C(=O)[C@H](N)C(C2CCCCC2)C2CCCCC2)CC1,3.72,0.02,,,,460.38,3,4,7,134.2146,104.94,4.5555
Nc1cccnc1C(O)=Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1,3.37,0.007,,,,392.07,2,5,3,106.5092,108.88,3.7541
Nc1cncc(-c2cn3ccnc3c(=Nc3ccc(N4CCN(C5COC5)CC4)cc3)[nH]2)n1,2.03,0.204,,,,443.22,2,9,4,125.0391,112.96,1.4548
Nc1nc(OC2CCCC2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,-0.66,0.66,,,,351.15,4,10,4,85.6288,148.77,-0.6586
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CC(=O)N4CC[C@@H](O)C4)cc3Cl)cc1)CCO2,2.55,0.241,,,,493.15,2,7,4,131.4117,121.88,2.5541
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CC(=O)N4CCN=C(O)C4)cc3Cl)cc1)CCO2,1.92,0.302,,,,506.15,2,7,4,135.7187,134.24,2.7596
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CN4CC[C@H](O)C4=O)cc3Cl)cc1)CCO2,2.51,0.123,,,,479.14,2,7,4,126.5447,121.88,2.5116
NCc1cc(-c2cccc(C(O)=Nc3ccccc3CC(=O)O)c2)ccc1Cl,4.35,0.021,,,,394.11,3,3,6,111.387,95.91,4.7291
NCCN=c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)c[nH]1,2.6,,,,,358.17,3,6,4,102.6198,120.99,1.4398
NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,1.59,0.061,,,,358.02,4,7,5,77.0613,121.59,1.3989
NN.OS(=O)(=O)O,-2.02,,,,,130,4,4,0,22.5522,126.64,-1.834
NO.Cl,-1.34,,,,,69,2,2,0,13.2219,46.25,-0.2439
NS(=O)(=O)c1cc(F)ccc1CN=C(O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,0.98,0.02,,,,509.08,3,8,5,122.2126,176.14,1.5567
NS(=O)(=O)CC(O)=NCCSc1nonc1C(=NO)Nc1cccc(Cl)c1,0.47,0.046,,,,434.02,4,9,8,101.3252,176.29,1.308
NS(=O)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,0.42,0.023,,,,436.99,5,8,7,89.1168,167.76,0.2333
NS(=O)(=O)NCCNc1nonc1C(=Nc1ccc(F)c(Cl)c1)NO,0.32,0.038,,,,393.04,5,8,7,86.4268,167.76,0.1242
O.O.[Cl-].[Cl-].[Ba+2],-8.13,,,,,243.86,0,0,0,12.9816,63,-8.0222
O.O.[O-][Cr](=O)(=O)O[Cr](=O)(=O)[O-].[Na+].[Na+],-0.84,,,,,297.85,0,7,2,11.0586,186.63,-10.568
O.O.Cl[In](Cl)Cl,-3.37,,,,,255.83,0,0,0,30.5406,63,0.0383
O.O.O.O.O.O.[Mg+2].[Cl-].[Cl-],0.72,,,,,201.99,0,0,0,27.4368,189,-11.321
O.O.O.O.O.O.[O-]P(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+],-4.05,,,,,475.88,0,10,4,46.6723,373.97,-23.7828
O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Ni+2],-2.02,,,,,261.95,0,4,0,32.1574,269.26,-6.2887
O.O.O.O.O.O.Cl[Dy](Cl)Cl,3.21,,,,,376.9,0,0,0,39.2418,189,-2.8797
O.O.O.O.O.O.Cl[Eu](Cl)Cl,3.13,,,,,365.89,0,0,0,39.2418,189,-2.8797
O.O.O.O.O.O.Cl[Sc](Cl)Cl,-1.24,,,,,257.93,0,0,0,39.2418,189,-2.8822
O.O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Co+2],-2.02,,,,,280.96,0,4,0,35.7712,300.76,-7.1134
O.O.O.O.O.O.O.O.O=[Zr].Cl.Cl,-1.23,,,,,321.94,0,1,0,44.0929,269.07,-5.8753
O[C@H](c1ccccn1)C1(c2ccc(Cl)c(Cl)c2)CCC1,4.54,0.007,,,,307.05,1,2,3,81.1878,33.12,4.5437
O[C@H](CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)C[C@H]1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F,7.31,0.015,,,,612.15,1,5,9,130.7868,45.17,7.313
O[C@H]1[C@H](n2cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc32)[C@H]2C[C@@]2(CCl)[C@H]1O,2.6,0.0404,,,,423.12,3,7,4,105.5023,96.09,2.6018
O[C@H]1CNCCC[C@@H]1n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21,5.12,0.035,,,,416.13,2,3,1,96.5955,37.19,5.1175
O[Se](=O)O,-0.52,,,,,129.92,2,1,0,10.8781,57.53,-1.6136
O=[Bi].Cl,0.59,,,,,260.95,0,1,0,13.6885,17.07,-0.0778
O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCS(=O)CC4)cc3)C2)o1,2.62,0.223,,,,375.09,0,7,4,96.8738,98.18,2.6222
O=[N+]([O-])c1ccc2c(c1)CCN2c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)c(Cl)c1,1.12,0.01,,,,452.1,4,9,5,109.6536,145.76,1.1211
O=[N+]([O-])c1ccc2c(c1)CCN2c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1,0.47,0.05,,,,418.14,4,9,5,104.6436,145.76,0.4677
O=[N+]([O-])c1ccc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1,1.37,0.01,,,,450.08,4,9,5,109.3346,147.45,1.3708
O=[N+]([O-])c1ccc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(F)c2)c1,0.86,0.05,,,,434.11,4,9,5,104.2826,147.45,0.8565
O=[N+]([O-])c1cn2c(n1)O[C@@H](COc1ccc(-c3ccc(F)cc3)nc1)CC2,3.22,0.035,,,,370.11,0,7,5,93.0404,92.31,3.2225
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCCCC3)c(F)c1)C2,2.9,0.144,,,,376.15,0,7,5,95.4174,82.66,2.8985
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCCCC3)cc1)C2,2.76,0.17,,,,358.16,0,7,5,95.4594,82.66,2.7594
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCCCC3)nc1)C2,2.15,0.233,,,,359.16,0,8,5,93.2544,95.55,2.1544
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCOCC3)c(F)c1)C2,1.74,0.487,,,,378.13,0,8,5,92.3854,91.89,1.7448
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCOCC3)cc1)C2,1.61,0.606,,,,360.14,0,8,5,92.4274,91.89,1.6057
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCOCC3)nc1)C2,1,0.855,,,,361.14,0,9,5,90.2224,104.78,1.0007
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCSCC3)c(F)c1)C2,2.46,0.168,,,,394.11,0,8,5,98.8914,82.66,2.4614
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(N3CCSCC3)cc1)C2,2.32,0.255,,,,376.12,0,8,5,98.9334,82.66,2.3223
O=[N+]([O-])c1cn2c(n1)OC[C@@H](OCc1ccc(SC(F)(F)F)cc1)C2,3.38,0.4,,,,375.05,0,7,5,81.3074,79.42,3.381
O=[N+]([O-])c1cn2c(n1)OC[C@H](Oc1ccc(OC(F)(F)F)cc1)C2,2.53,0.148,,,,345.06,0,7,4,71.9174,88.65,2.5299
O=[N+]([O-])c1ncn(CC(O)=Nc2cccc(-c3ccccc3)c2)n1,2.49,0.028,,,,323.1,1,6,5,88.2782,106.44,3.1415
O=[N+]([O-])c1ncn(CC(O)=Nc2nc(-c3ccc(F)c(F)c3)cs2)n1,2.23,0.002,,,,366.03,1,8,5,83.8662,119.33,2.8762
O=[N+]([O-])c1ncn(CCC(O)=Nc2cccc(-c3ccccc3)c2)n1,2.88,0.0375,,,,337.12,1,6,6,92.8952,106.44,3.5316
O=[N+]([O-])c1ncn(CCC(O)=Nc2cccc(OCc3ccccc3)c2)n1,2.79,0.0375,,,,367.13,1,7,8,98.2332,115.67,3.4436
O=C([C@@H]1CNC[C@H]1c1ccc(F)cc1F)N1CCC(c2ccnn2-c2ccc(F)c(Cl)c2)CC1,4.65,0.12,,,,488.16,1,4,4,122.5457,50.16,4.6522
O=C([C@H](O)c1ccc(F)cc1)N1N=CC[C@H]1C(O)=NCc1cc(Cl)ccc1-n1cnnn1,1.39,0.34,,,,457.11,2,8,6,113.0346,129.09,2.2316
O=C([C@H]1CC2CCC1C2)N1CC(c2nc(-c3cccc(F)c3)no2)C1,3.24,0.007,,,,341.15,0,4,3,87.951,59.23,3.2377
O=C([O-])c1ccc(-c2ccc(Cl)c(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1.[Na+],0.88,0.13,,,,432.06,4,8,5,95.6137,139.51,-3.4468
O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)cc1.[Na+],0.88,0.11,,,,432.06,4,8,5,95.6137,139.51,-3.4468
O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1.[Na+],0.23,0.27,,,,398.1,4,8,5,90.6037,139.51,-4.1002
O=C([O-])c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2Cl)cc1.[Na+],0.88,0.17,,,,432.06,4,8,5,95.6137,139.51,-3.4468
O=C([O-])c1ccc(-c2cccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c2)cc1.[Na+],0.23,0.19,,,,398.1,4,8,5,90.6037,139.51,-4.1002
O=C([O-])c1ccc2c(ccn2-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)c(Cl)c2)c1.[Na+],1.16,0.07,,,,471.07,4,9,5,107.0107,144.44,-3.1699
O=C(C(O)=Nc1ccc(Cl)cc1)N1CC[C@H](c2ccnc3ccc(F)cc23)[C@@H](O)C1,3.34,0.011,,,,427.11,2,4,2,112.8216,86.02,3.9923
O=C(C(O)=Nc1ccc(Cl)cc1)N1CCC(c2ccnc3ccc(F)cc23)CC1,4.37,0.003,,,,411.11,1,3,2,111.4318,65.79,5.0215
O=C(C[C@@H]1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3N=C2O)CC1,4.75,0.028,,,,602.2,2,5,4,150.5645,105.13,4.7644
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)[NH+]=c1cc[n-]cc1,4.4,0.05,,,,450.28,1,3,5,123.1741,71.44,1.5308
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)[NH+]=c1cc[nH][n-]1,3.73,0.05,,,,439.27,2,3,5,117.5248,87.23,0.8589
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)[NH+]=c1ccc(Cl)n[n-]1,4.45,0.04,,,,485.23,1,4,5,125.9791,84.33,1.5792
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)[NH+]=c1cccn[n-]1,3.79,0.1,,,,451.27,1,4,5,120.9691,84.33,0.9258
O=C(C[N+]12CCC(CC1)[C@@H](OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)[NH+]=c1cco[n-]1,3.99,0.18,,,,440.25,1,4,5,115.4401,84.58,1.1238
O=C(c1[nH]nc2ncccc12)N1CCc2nc(COc3ccccc3)oc2C1,2.72,0.04,,,,375.13,1,6,4,99.6102,97.14,2.7234
O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)C[C@@H]2CNC[C@H]1N2)N(Cc1cccc(Cl)c1Cl)C1CC1,7.22,0.01,,,,645.15,2,4,10,166.7784,53.6,7.2151
O=C(c1cc([C@H]2CCCN2c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1)N1CCOCC1,3.72,0.17,,,,525.21,0,7,4,137.9175,75.46,3.7217
O=C(c1cc([C@H]2CCCN2c2cccc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1)N1CCOCC1,3.58,0.11,,,,507.22,0,7,4,137.9595,75.46,3.5826
O=C(C1CC1)N1CCC(N=C(O)Nc2ccc(C(F)(F)F)cc2)CC1,3.23,0.049,,,,355.15,2,2,3,87.4565,64.93,3.4323
O=C(c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1)N1CCOCC1,0,0.52,,,,445.17,4,8,5,112.9957,128.92,0.0047
O=C(c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1,2.9,,6.8,17.30124,,504.18,2,6,6,128.6181,82.47,2.8953
O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCC1,3.49,,9.6,24.42528,,486.19,2,6,6,128.9351,82.47,3.491
O=C(c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCCC1,3.88,,14,35.6202,,500.21,2,6,6,133.5521,82.47,3.8811
O=C(c1cccc(Cc2nnc(O)c3ccccc23)c1)N1CCn2c(cnc2C(F)(F)F)C1,3.39,0.14,,,,453.14,1,6,3,112.4203,84.14,3.7975
O=C(c1cccc(Cc2nnc(O)c3ccccc23)c1)N1CCn2c(nnc2C(F)(F)F)C1,2.78,0.27,,,,454.14,1,7,3,110.2153,97.03,3.1925
O=C(c1cccc(F)c1-c1ncccn1)N1[C@H]2CC[C@@H]1C[C@H]2N=c1cnc(C(F)(F)F)c[nH]1,3.95,0.2,,,,458.15,1,5,3,107.9632,87.13,3.371
O=C(c1cccc(F)c1-c1ncccn1)N1[C@H]2CC[C@@H]1C[C@H]2Nc1ncc(C(F)(F)F)cc1F,4.69,0.056,,,,475.14,1,5,4,111.6302,71.01,4.6932
O=C(c1ccccc1)N1CCC(CCCCN=C(O)/C=C/c2cccnc2)CC1,3.93,0.007,,,,391.23,1,3,8,117.1223,65.79,4.774
O=C(c1ccccc1-c1ncccn1)N1[C@H]2CC[C@@H]1C[C@H]2N=c1cnc(C(F)(F)F)c[nH]1,3.81,0.15,,,,440.16,1,5,3,108.0052,87.13,3.2319
O=C(c1cccn2cncc12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1,3.81,0.11,,,,408.14,0,5,3,106.8185,59.73,3.8113
O=C(C1CCCOC1)N1CCC(N=C(O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1,3.26,0.006,,,,433.16,2,4,4,99.9145,83.39,3.4678
O=C(C1CCCOC1)N1CCC(N=C(O)Nc2ccc(OC(F)(F)F)cc2)CC1,3.12,0.059,,,,415.17,2,4,4,99.9565,83.39,3.3287
O=C(C1CCOCC1)N1CCC(N=C(O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1,3.26,0.015,,,,433.16,2,4,4,99.9145,83.39,3.4678
O=C(C1CCOCC1)N1CCC(N=C(O)Nc2ccc(OC(F)(F)F)cc2)CC1,3.12,0.059,,,,415.17,2,4,4,99.9565,83.39,3.3287
O=C(c1nc([N+](=O)[O-])c[nH]1)N1CCOCC1,-0.21,0.22,,,,226.07,1,5,2,51.9646,101.36,-0.2097
O=C(c1nccc2nc[nH]c12)N1CCC(F)(F)[C@@H](Oc2ccc3ccccc3n2)C1,3.43,0.14,,,,409.14,1,5,3,105.5152,84,3.4349
O=C(c1nsc2cc(N=c3[nH][nH]c4cccnc34)ccc12)N1CCC(F)(F)CC1,4.18,0.021,,,,414.11,2,5,2,105.3719,90.03,3.6044
O=C(c1nsc2cc(N=c3[nH][nH]c4cccnc34)ccc12)N1CCOCC1,2.78,0.077,,,,380.11,2,6,2,102.0099,99.26,2.2055
O=C(Cc1cccc(OC(F)(F)F)c1)N=c1ccc(CCCCc2nnc(N=C(O)Cc3ccccn3)s2)n[nH]1,4.55,0.009,,,,571.16,2,8,11,140.2025,138.6,4.6209
O=C(Cc1ccccc1)Nc1ccc(-c2nc3cc(N=C(O)Cc4ccccc4)ccc3[nH]2)cc1,5.59,0.003,,,,460.19,3,3,7,140.1752,90.37,6.2418
O=C(CCC1(C2CC2)N=C(O)N=C1O)N1CCN(c2cc(Cl)cc(Cl)c2)CC1,2.41,0.06,,,,424.11,2,4,5,110.0716,88.73,3.4551
O=C(CCC1(C2CC2)N=C(O)N=C1O)N1CCN(c2cccc(Cl)c2)CC1,1.76,0.21,,,,390.15,2,4,5,105.0616,88.73,2.8017
O=C(CCCN1CCOCC1)c1ccc(-c2ccc(N3C[C@H](Cn4ccnn4)OC3=O)cc2F)cn1,2.8,0.35,,,,494.21,0,9,9,128.0915,102.68,2.7997
O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1ccc2c(c1)C[C@@]1(C2)C(O)=Nc2ncccc21,3.77,0.094,,,,557.22,3,5,4,148.1322,106.92,4.4224
O=C(Cn1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,0.62,0.31,,,,739.24,6,15,11,185.6042,215.74,0.6181
O=C(N/N=C/c1ccc2no[n+]([O-])c2c1)c1ccncc1,0.62,0.465,,,,283.07,1,6,3,72.2662,107.32,0.6201
O=C(N[C@H](C1CC1)C1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12)c1ccc(Cl)cc1,5.37,0.008,,,,441.14,1,3,5,113.8202,46.92,5.3736
O=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3cc4ccccc4cn3)CC2)c2ccccn2c1=O,3.2,0.087,,,,511.26,2,7,5,148.629,90.18,3.2032
O=C(N[C@H]1CCCC[C@@H]1O)c1cc(CN2CCN(c3cc4scnc4cn3)CC2)c2ccccn2c1=O,2.66,0.082,,,,518.21,2,9,5,144.301,103.07,2.6597
O=C(N=c1c(Cl)cn(O)cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,4.27,0.04,,,,418.03,1,5,6,92.823,73.05,4.1635
O=C(NC1CC(F)(F)C1)c1nsc2cc(N=c3[nH][nH]c4cccnc34)ccc12,3.84,0.024,,,,400.09,3,5,3,100.7226,98.82,3.2606
O=C(NC1CC(F)(F)C1)c1nsc2cc(N=c3[nH]nc4[nH]ccnc3-4)ccc12,3.23,0.004,,,,401.09,3,6,3,97.6336,111.71,2.6072
O=C(NC1Cc2ccccc2N(C[C@@H](O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1,1.92,0.9964,,,,419.07,4,5,5,108.0315,105.66,1.9237
O=C(NC1Cc2ccccc2N(CC(=O)N2C[C@H](O)[C@H](O)C2)C1=O)c1cc2cc(Cl)sc2[nH]1,1.13,0.9765,,,,488.09,4,6,4,123.5325,125.97,1.1345
O=C(NC1Cc2ccccc2N(CC(O)=NC(CO)CO)C1=O)c1cc2cc(Cl)sc2[nH]1,1.04,0.9737,,,,476.09,5,6,7,122.9623,138.25,1.8802
O=C(NC1Cc2ccccc2N(CC(O)=NCCO)C1=O)c1cc2cc(Cl)sc2[nH]1,1.68,0.9903,,,,446.08,4,5,6,116.9555,118.02,2.5193
O=C(NC1Cc2ccccc2N(CC(O)=NO)C1=O)c1cc2cc(Cl)sc2[nH]1,2.08,0.9996,,,,418.05,4,5,4,106.7892,118.02,2.9162
O=C(NC1Cc2ccccc2N=C1O)c1cc2cc(Cl)sc2[nH]1,3.18,0.9986,,,,345.03,3,3,2,92.3097,77.48,3.8255
O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(N=C(O)c2ccco2)cc1,3.19,0.0215,,,,366.09,4,5,5,96.9951,132.36,3.572
O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@@H]1c1ccc(Cl)cc1,6.85,0.002,,,,473.13,1,3,4,129.8767,54.46,6.846
O=C(NC1CCCCC1)c1nc([N+](=O)[O-])c[nH]1,1.38,0.01,,,,238.11,2,4,3,59.5813,100.92,1.3804
O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#C[C@]3(O)CN4CCC3CC4)cc2)cc1,2.59,0.25,,,,494.19,2,6,4,133.0918,95.94,2.5941
O=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N([C@H]3C[C@@H]3c3ccccc3)C(=O)[C@@H]2C1,2.91,0.17,,,,456.19,1,5,4,124.4797,90.78,2.9087
O=C(NCC1[C@H]2CC(n3cnc4cc(F)c(F)cc43)C[C@@H]12)c1ccc(Cl)cc1,4.6,0.004,,,,401.11,1,3,4,102.1752,46.92,4.595
O=C(NCC1[C@H]2CC(Oc3ccnc4ccc(F)cc34)C[C@@H]12)c1ccc(Cl)cc1,4.86,0.002666667,,,,410.12,1,3,5,109.6062,51.22,4.8607
O=C(NCc1ccc(S(=O)c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1,3.6,0.14,,,,413.06,1,5,5,100.4486,85.09,3.5977
O=C(NCc1ccccc1)c1n[nH]c(=N[C@@H]2CCN(c3cccnn3)C2)s1,1.95,0.19,,,,381.14,2,7,5,102.2899,99.16,1.3708
O=C(NCc1ccccc1)c1n[nH]c(=N[C@@H]2CCN(c3nccnn3)C2)s1,1.34,0.23,,,,382.13,2,8,5,100.0849,112.05,0.7658
O=C(NCCC(O)=N[C@@H]1CCCc2ccccc21)c1ccc(OC(F)(F)F)cc1,3.9,0.01,,,,406.15,2,3,6,102.26,70.92,4.7392
O=C(NCCCNC[C@H](O)c1ccc(O)c2nc(O)ccc12)c1ccc(COc2cccc(-c3ccc([C@@H](N=C(O)O[C@H]4CN5CCC4CC5)c4ccccc4)cc3)c2)cc1,6.83,0.05,,,,821.38,6,10,16,234.8901,169,7.4493
O=C(NCCN1CCC2(CC1)C(O)=NC[C@H]2c1ccc(F)cc1)c1ccc(F)cc1,3.53,0.00108,,,,413.19,2,3,5,110.912,64.93,3.5307
O=C(NO)c1ccc(CN(CCCCO)C(O)=Nc2ccccc2)cc1,2.61,0.52,,,,357.17,4,4,8,98.5903,105.39,2.6258
O=C(O)/C=C/c1ccc(C2c3ccc(O)cc3CCN2c2ccc(OC(F)(F)F)cc2)cc1,5.54,0.0006,11,27.9873,,455.13,2,4,5,117.2366,70,5.5407
O=C(O)/C=C/c1ccc(C2c3ccc(O)cc3CCN2c2ccccc2)cc1,4.64,0.012,67,170.4681,,371.15,2,3,4,110.5536,60.77,4.6421
O=C(O)/C=C/c1ccc(C2c3ccc(O)cc3CCN2Cc2ccccc2)cc1,4.64,0.007,150,381.645,,385.17,2,3,5,113.6176,60.77,4.6377
O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc(O)ccc23)cc1,5.75,,9,22.8987,,482.1,2,5,6,122.1856,96.97,5.7528
O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3ccccc23)cc1,6.05,,8,20.3544,,466.1,1,4,6,120.5208,76.74,6.0472
O=C(O)/C=C/c1ccc(NC(=O)C2(N=C(O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCCC2)cc1,6.38,0.124,,,,577.27,3,6,8,167.1923,129.7,6.9574
O=C(O)/C=C/c1ccc(NC(=O)C2(N=C(O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCCC2)cc1,6.58,0.038,,,,566.25,3,6,8,161.6633,129.95,7.1554
O=C(O)[C@@H]1C[C@H](COc2cccc(F)c2)CN1,1.27,0.32,,,,239.1,2,3,4,59.4285,58.56,1.2672
O=C(O)[C@@H]1C[C@H](Oc2ccc(Cl)c(F)c2)CN1,1.67,0.05,,,,259.04,2,3,3,59.8695,58.56,1.673
O=C(O)[C@@H]1C[C@H](Oc2ccc3c(c2)OCC3)CN1,0.82,0.11,,,,249.1,2,4,3,64.1005,67.79,0.8154
O=C(O)[C@@H]1C[C@H](Oc2cccc(Cl)c2)CN1,1.53,0.07,,,,241.05,2,3,3,59.9115,58.56,1.5339
O=C(O)[C@@H]1C[C@H](OCc2ccc(Cl)cc2)CN1,1.67,0.17,,,,255.07,2,3,4,64.0725,58.56,1.6717
O=C(O)[C@@H]1C[C@H](Sc2cccc(Cl)c2)CN1,2.25,0.16,,,,257.03,2,3,3,65.1405,49.33,2.2472
O=C(O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(N=c3[nH]c4ccc(F)cc4s3)c(F)c2)cc1,6.67,8.60E-06,,,,478.12,2,4,5,125.99,82.52,6.0906
O=C(O)[C@@H]1CCCN1c1ncc(-c2ccc3c(N=c4cncc[nH]4)ccnc3c2)cn1,3.28,0.05,,,,413.16,2,7,4,114.5835,120.25,2.7007
O=C(O)[C@H](Cc1ccc2ccccc2c1)N=C(O)[C@@H]1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1,4.11,0.004,,,,520.06,2,4,7,132.5154,107.27,4.9521
O=C(O)[C@H]1C2CCC(CC2)[C@@H]1N=c1[nH]c(-c2c[nH]c3c(F)cc(F)cc23)ncc1F,4.34,0.0008,,,,416.15,3,3,3,101.6792,94.13,3.7654
O=C(O)C[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O,,0.042,,,,433.08,1,3,6,109.9488,66.84,4.8879
O=C(O)C[C@]1(CC(F)(F)F)CCc2cc(-c3cnc(NC(O)=Nc4ccc(F)c(F)c4)cn3)ccc2C1=O,5.61,0.0002,,,,534.13,3,5,6,125.1818,124.77,5.6218
O=C(O)C[C@H](CCCCCCc1ccc2c(n1)NCCC2)c1cncnc1,3.98,0.06,,,,368.22,2,5,10,104.8625,88,3.9812
O=C(O)C[C@H](N=C(O)Cn1c(C2CC2)ccc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1,3.56,0.006,,,,519.23,4,7,10,142.509,128.84,4.4025
O=C(O)C[C@H](N=C(O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCO2,2.55,0.025,,,,546.22,4,10,10,146.469,160.19,3.3871
O=C(O)C[C@H](N=C(O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1,2.96,0.025,,,,520.22,4,8,10,140.304,141.73,3.7975
O=C(O)C[C@H](N=C(O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1,1.95,0.446,,,,451.22,3,6,9,123.3503,128.01,2.7883
O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2O[C@@H]1C(F)(F)F,5.14,0.0004,,,,369.99,1,2,2,63.9228,46.53,5.1353
O=C(O)c1c(F)ccc2c1OB(O)[C@@H]1C[C@H]21,,0.04,,,,222.05,2,3,1,53.0681,66.76,1.2543
O=C(O)c1cc(Br)c(F)cc1N=C(O)c1ccc(SC(F)(F)F)cc1,5.15,0.003,,,,436.93,2,3,4,88.2391,69.89,5.5346
O=C(O)c1cc(C(F)(F)F)ccc1N1CC[C@H](Oc2ccc(F)cc2)C1,4.2,0.021,,,,369.1,1,3,4,86.0493,49.77,4.2004
O=C(O)C1CCC(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1,5.91,0.037,,,,627.13,1,4,6,130.8826,91.75,5.9076
O=C(O)c1ccc(-c2ccc(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1,0.23,0.27,,,,376.12,5,7,5,93.2325,136.68,0.2305
O=C(O)c1ccc(N=C(O)[C@H](CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1,3.76,0.06555,,,,396.14,2,5,6,93.7611,100.6,4.4047
O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4cccc(Cl)c4)CC3)cn2)cc1,5.85,0.055,,,,590.23,1,6,8,157.9863,95.44,5.8478
O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cc2)cc1,5.8,0.098,,,,555.27,1,5,8,155.1813,82.55,5.7994
O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cn2)cc1,5.19,0.082,,,,556.27,1,6,8,152.9763,95.44,5.1944
O=C(O)C1CCC(OC2CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)CC1,5.27,0.078,,,,488.2,2,5,5,124.0285,91.34,5.2725
O=C(O)c1ccc(Sc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4ccccc4)CC3)cn2)cc1,5.55,0.086,,,,572.25,1,6,8,157.0253,86.21,5.5533
O=C(O)c1ccc(Sc2ncc(CN3CCC(N4C(=O)N(C5CCOCC5)C[C@H]4c4cccc(Cl)c4)CC3)cn2)cc1,5.6,0.036,,,,607.2,1,7,8,159.8303,99.1,5.6017
O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)C[C@@H]1CCN(CCN2CCCCC2)[C@H]1c1ccccc1-3,6.92,0.08,,,,511.32,1,4,5,152.8713,48.71,6.9167
O=C(O)c1cccc(-n2c(/C=C/c3ccc(Cl)s3)nc3ccccc3c2=O)c1,4.97,0.007,,,,408.03,1,5,4,112.5563,72.19,4.9692
O=C(O)CC[C@H](NC(=O)c1ccc(N(CCCl)CCCl)cc1)C(=O)O,2.02,0.08,,,,390.07,3,4,11,95.8548,106.94,2.0184
O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(O)=Nc3ccccc3)cc2)CC1,6.7,,3,7.6329,,454.23,2,2,5,136.0456,73.13,6.7103
O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(O)=Nc3ccccc3)cc2)CC1,6.53,,11,27.9873,,470.22,2,3,5,137.8366,82.36,6.5466
O=C(O)CC1CCC(c2ccc(-c3ccc4c(ccn4C(O)=Nc4ccccc4)c3)cc2)CC1,7.14,,7.6,19.33668,,452.21,2,3,5,135.8896,74.82,7.1506
O=C(O)CN=C(O)C1=C([O-])CCN(Cc2ccc(Oc3ccc(Cl)cc3)nc2)C1=O.[Na+],2.27,0.009,,,,453.07,2,6,7,105.3896,135.38,-1.0809
O=C(O)CN1C(=O)[C@@]2(N=C(O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21,2.51,0.023,,,,451.01,2,4,4,105.1426,110.51,2.7154
O=C(O)CN1C(=O)C(N=C(O)c2cc3sc(Cl)c(Cl)c3[nH]2)Cc2ccccc21,3.31,0.9988,,,,437,3,4,4,109.2843,105.99,3.8833
O=C(O)CN1CCN(c2ncc(-c3ccc4c(N=c5cncc[nH]5)ccnc4c3)cn2)CC1,2.43,0.22,,,,442.19,2,8,5,122.8685,123.49,1.8539
O=C(O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)N1CCC(n2c(O)nc3ncccc32)CC1,4.52,0.041,,,,535.2,2,8,3,135.7886,113.6,4.9359
O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,2.53,0.15,,,,442.09,7,10,3,107.2561,177.14,2.5276
O=C(O[C@@H]1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1,2.41,0.09,,,,457.12,0,9,4,101.5564,112.2,2.4097
O=C(O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12,1.91,0.019,,,,517.11,6,8,5,126.2252,169.54,1.9088
O=C(O[C@H]1C[N+]2(CC(O)=Nc3ccc(F)cn3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,4.54,0.024,,,,468.27,1,4,6,128.2262,71.78,5.1878
O=C(O[C@H]1C[N+]2(CC(O)=Nc3cccc(C(F)(F)F)n3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.42,0.004,,,,518.26,1,4,6,133.2702,71.78,6.0675
O=C(O[C@H]1C[N+]2(CC(O)=Nc3cccc(F)c3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.14,0.003,,,,467.27,1,3,6,130.4312,58.89,5.7928
O=C(O[C@H]1C[N+]2(CC(O)=Nc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5,0.006,,,,449.28,1,3,6,130.4732,58.89,5.6537
O=C(O[C@H]1C[N+]2(CC(O)=Nc3ccccn3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,4.4,0.04,,,,450.28,1,4,6,128.2682,71.78,5.0487
O=C(O[C@H]1C[N+]2(CC(O)=Nc3cccnc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,4.4,0.04,,,,450.28,1,4,6,128.2682,71.78,5.0487
O=C(O[C@H]1C[N+]2(CC(O)=Nc3ccncn3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,3.79,0.11,,,,451.27,1,5,6,126.0632,84.67,4.4437
O=C(O[C@H]1C[N+]2(CC(O)=Nc3cncc(Cl)n3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,4.45,0.015,,,,485.23,1,5,6,131.0732,84.67,5.0971
O=C(O[C@H]1C[N+]2(CC(O)=Nc3cnccn3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,3.79,0.075,,,,451.27,1,5,6,126.0632,84.67,4.4437
O=C(O[C@H]1C[N+]2(CC(O)=Nc3ncccc3F)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,4.54,0.06,,,,468.27,1,4,6,128.2262,71.78,5.1878
O=C(O[C@H]1C[N+]2(CC(O)=Nc3ncco3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,3.99,0.15,,,,440.25,1,5,6,120.5342,84.92,4.6417
O=C(O[C@H]1C[N+]2(CC(O)=Nc3nncs3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,3.86,0.06,,,,457.23,1,6,6,123.9402,84.67,4.5052
O=C(O[C@H]1C[N+]2(CC(O)=NCCCN=C(O)c3ccccn3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,3.7,0.026,,,,535.33,2,5,10,152.125,104.37,5.1119
O=C(O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,6.22,0.01,,,,473.28,0,4,6,135.0834,52.33,6.2207
O=C(O[C@H]1C[N+]2(Cc3cc(-c4ccccc4)on3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,6.22,0.005,,,,473.28,0,4,6,135.0834,52.33,6.2207
O=C(O[C@H]1C[N+]2(Cc3nc(-c4ccccc4)no3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.62,0.01,,,,474.28,0,5,6,132.8784,65.22,5.6157
O=C(O[C@H]1C[N+]2(Cc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.71,0.023,,,,447.26,0,4,5,127.1534,52.33,5.7069
O=C(O[C@H]1C[N+]2(Cc3nnc(-c4ccccc4)o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.62,0.035,,,,474.28,0,5,6,132.8784,65.22,5.6157
O=C(O[C@H]1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,6.26,0.005,,,,454.25,0,2,6,129.4634,26.3,6.2616
O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.61,0.007,,,,420.29,0,2,6,124.4534,26.3,5.6082
O=C(O[C@H]1C[N+]2(CCCc3ccncc3)CCC1CC2)C1(c2cccs2)CCCCCC1,5.52,0.06,,,,453.26,0,4,7,128.5894,39.19,5.5201
O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.83,0.085,,,,450.3,0,3,8,130.8614,35.53,5.8346
O=C(O[C@H]1C[N+]2(CCOc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.44,0.04,,,,436.28,0,3,7,126.2444,35.53,5.4445
O=C(O[C@H]1C[N+]2(CCOCc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.58,0.03,,,,450.3,0,3,8,130.4054,35.53,5.5823
O=C(O[C@H]1CN2CCC1CC2)C1(c2ccccc2)CCCCCC1,3.92,0.05,,,,327.22,0,3,3,94.866,29.54,3.916
O=C(O[C@H]1CN2CCC1CC2)C1(c2cccs2)CCCCCC1,3.98,0.05,,,,333.18,0,4,3,92.743,29.54,3.9775
O=C(OCc1cc(Cl)cc(Cl)c1)N1CCC(N=C(O)CCCc2cnn[nH]2)CC1,3.35,0.026,,,,439.12,2,5,7,110.6265,103.7,4.1919
O=C1[C@@H]2CN(C(O)=Nc3ccccc3-c3ccccc3)CCN2C(=O)N1[C@H]1C[C@@H]1c1ccccc1,4.39,0.044,,,,466.2,1,3,4,133.4988,76.45,4.4036
O=C1[C@H](N=C(O)N2CCC(n3c(O)nc4ncccc43)CC2)CC[C@@H](c2cccc(F)c2F)CN1CC(F)(F)F,4.1,0.041,,,,566.21,2,6,4,133.8566,107.08,4.3031
O=C1[C@H](N2CCC(c3ccc(O)cc3)CC2)CCN1Cc1ccc(F)cc1,3.51,0.1,,,,368.19,1,3,4,101.8768,43.78,3.5118
O=c1c(C(O)=Nc2nc3ccc(Cl)cc3s2)c(O)c2cccc3c2n1CC3,3.78,0.006,,,,397.03,2,6,2,107.0326,87.71,4.1626
O=C1C(N=C(O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc2N1C[C@@H](O)CO,1.86,0.998,,,,413.11,4,4,5,111.8541,109.15,2.437
O=C1C(N=C(O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc2N1CC(CO)CO,2.11,0.9979,,,,427.13,4,4,6,116.4231,109.15,2.6846
O=C1C(N=C(O)c2cc3cc(Cl)ccc3[nH]2)Cc2ccccc2N1CCO,2.5,0.9994,,,,383.1,3,3,4,105.8473,88.92,3.0761
O=C1C(N=C(O)c2cc3sc(Cl)c(Cl)c3[nH]2)Cc2ccccc2N1C[C@@H](O)CO,2.58,0.9992,,,,453.03,4,5,5,114.7411,109.15,3.1519
O=C1C(N=C(O)c2cc3sc(Cl)c(Cl)c3[nH]2)Cc2ccccc2N1CC(CO)CO,2.82,0.9977,,,,467.05,4,5,6,119.3101,109.15,3.3995
O=C1C(N=C(O)c2cc3sc(Cl)c(Cl)c3[nH]2)Cc2ccccc2N1CCO,3.22,0.9997,,,,423.02,3,4,4,108.7343,88.92,3.791
O=C1C=C(O)C(Cc2ccccc2)C1,2.26,0.0796,,,,188.08,1,2,2,53.9718,37.3,2.26
O=c1c2c(Nc3ccc(I)cc3F)cncc2cnn1C[C@H](O)CO,1.63,0.033,,,,456.01,3,7,5,99.2903,100.27,1.632
O=C1c2c(O)c(=O)ccn2N(C(c2ccccc2)c2ccccc2)[C@@H]2COCCN12,2.09,0.033,,,,403.15,1,6,3,110.9543,75.01,2.0936
O=C1c2cc(CN3CCC(F)(c4ccccn4)CC3)c3ccccc3c2CN1[C@H]1CCCC[C@@H]1O,4.95,0.03,,,,473.25,1,4,4,133.6183,56.67,4.9549
O=C1c2ccccc2C(C(O)=NCc2ccc(F)cc2)C(=O)N1O,1.6,0.001,,,,328.09,2,4,3,82.3138,90.2,2.4376
O=C1C2N=CN3C(=NCc4c(F)ccc5c4CCO5)NC=C(c4cnc(C(F)(F)F)cc4CN1CC(F)F)C23,3.36,0.01,,,,550.16,1,5,4,126.4177,82.42,3.3631
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1[C@H](CO)c1ccc(Cl)c(F)c1,3.27,0.03,,,,444.14,2,7,6,115.8265,89.27,3.2704
O=c1cc(N2CCOCC2)oc2c(-c3ccc(N=C(O)CN4CCN(CCO)CC4)c4c3sc3ccccc34)cccc12,4.21,0.098,,,,598.22,2,9,7,173.5306,101.98,4.8624
O=C1CC2(CCCCC2)C(=O)N1c1ccc(N=C(O)c2ccccn2)cc1Cl,4.2,0.0062,,,,397.12,1,4,3,107.1428,82.86,4.5851
O=C1CCc2cc(N3CC[C@](O)(C(O)=NCc4cc(F)cc(Cl)c4)C3=O)ccc2N1,2.15,0.023,,,,431.1,3,4,4,110.4903,102.23,2.9883
O=C1CCc2cc(N3CC[C@](O)(C(O)=NCc4cc(F)cc(F)c4)C3=O)ccc2N1,1.63,0.11,,,,415.13,3,4,4,105.4383,102.23,2.474
O=C1CCCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1,2.29,0.336,,,,372.14,0,7,5,95.5994,99.73,2.286
O=C1CCCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1F,2.43,0.252,,,,390.13,0,7,5,95.5574,99.73,2.4251
O=C1CCCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cn1,1.68,0.604,,,,373.14,0,8,5,93.3944,112.62,1.681
O=c1ccccn1-c1ccc(N=C(O)[C@H]2CN(CC(F)F)C[C@@H]2C(O)=Nc2ccc(Cl)cn2)c(F)c1,3.42,0.23,,,,519.13,2,6,7,130.1156,103.31,4.7143
O=C1CCCCN1c1cccc(N=C(O)c2ccccc2Br)c1,4.22,0.18,,,,372.05,1,2,3,95.6138,52.9,4.6023
O=C1CN(c2cnnc(O)c2Cl)CCN1Cc1ccccc1C(F)(F)F,2.29,0.31,,,,386.08,1,5,3,87.7808,69.56,2.7032
O=C1COc2ccc(F)cc2N1CCN1CCC(NCc2ccc3c(n2)N=C(O)CO3)CC1,1.53,0.17,,,,455.2,2,7,6,120.0055,99.52,2.1807
O=C1COCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1,1.13,0.496,,,,374.12,0,8,5,92.5674,108.96,1.1323
O=C1COCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1F,1.27,0.322,,,,392.11,0,8,5,92.5254,108.96,1.2714
O=C1COCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cn1,0.53,0.721,,,,375.12,0,9,5,90.3624,121.85,0.5273
O=C1CSCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1,1.85,0.402,,,,390.1,0,8,5,99.0734,99.73,1.8489
O=C1CSCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cc1F,1.99,0.224,,,,408.09,0,8,5,99.0314,99.73,1.988
O=C1CSCCN1c1ccc(CO[C@@H]2COc3nc([N+](=O)[O-])cn3C2)cn1,1.24,0.679,,,,391.1,0,9,5,96.8684,112.62,1.2439
O=C1N(c2c[nH]c3nccc-3c2)CC[C@]1(O)C(O)=NCc1cc(F)cc(Cl)c1,2.14,0.035,,,,402.09,3,4,4,102.3073,101.81,2.9315
O=C1N(c2c[nH]c3nccc-3c2)CC[C@]1(O)C(O)=NCc1cc(F)cc(F)c1,1.63,0.075,,,,386.12,3,4,4,97.2553,101.81,2.4172
O=C1N(c2ccc(F)c(Cl)c2)C(c2ccccn2)C12CCN(C(O)=Nc1cc(F)cc(F)c1)CC2,5.55,0.001,,,,500.12,1,3,3,125.1958,69.03,5.5681
O=C1N(c2ccc(F)c(Cl)c2)C(c2ccccn2)C12CCN(C(O)=Nc1ccc(F)c(F)c1)CC2,5.55,0.001,,,,500.12,1,3,3,125.1958,69.03,5.5681
O=C1N(c2ccc3[nH]ccc3c2)CC[C@]1(O)C(O)=NCc1cc(F)cc(Cl)c1,2.74,0.011,,,,401.09,3,3,4,105.3963,88.92,3.5849
O=C1N(c2ccc3[nH]ccc3c2)CC[C@]1(O)C(O)=NCc1cc(F)cc(F)c1,2.23,0.018,,,,385.12,3,3,4,100.3443,88.92,3.0706
O=C1N(c2ccc3[nH]ncc3c2)CC[C@]1(O)C(O)=NCc1cc(F)cc(Cl)c1,2.14,0.028,,,,402.09,3,4,4,103.1913,101.81,2.9799
O=C1N(c2ccc3[nH]ncc3c2)CC[C@]1(O)C(O)=NCc1cc(F)cc(F)c1,1.63,0.19,,,,386.12,3,4,4,98.1393,101.81,2.4656
O=C1N(c2cccc(Cl)c2)C(c2ccccn2)C12CCN(C(O)=Nc1cc(F)cc(F)c1)CC2,5.42,0.003,,,,482.13,1,3,3,125.2378,69.03,5.429
O=C1N(c2cccc(Cl)c2)C(c2ccccn2)C12CCN(C(O)=Nc1ccc(F)c(F)c1)CC2,5.42,0.001,,,,482.13,1,3,3,125.2378,69.03,5.429
O=C1N(c2cnc3[nH]cc(Cl)c3c2)CC[C@]1(O)C(O)=NCc1cc(F)cc(Cl)c1,2.79,0.004,,,,436.05,3,4,4,108.2013,101.81,3.6333
O=C1N(c2cnc3[nH]cc(Cl)c3c2)CC[C@]1(O)C(O)=NCc1cc(F)cc(F)c1,2.28,0.015,,,,420.08,3,4,4,103.1493,101.81,3.119
O=C1N=C(O)C(Cc2ccccc2)O1,0.86,0.14,,,,191.06,1,2,2,50.4788,58.89,1.7044
O=C1N=C(O)C(Cc2ccccc2)S1,1.58,0.034,,,,207.04,1,2,2,56.9848,49.66,2.421
O=C1N=C(O)C[C@@H]1c1c[nH]c2ccccc12,1.3,0.43,,,,214.07,2,1,1,60.7275,65.45,2.1383
O=C1N=CC=C2N=C(c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)C(c3ccccc3)=CC12,5.24,0.027,,,,539.24,1,6,6,159.3357,99.49,5.2437
O=c1nc(CCc2ccccc2)[nH]o1,1.15,0.011,,,,190.07,1,3,3,50.9737,58.89,1.1481
O=c1nc(CCc2ccccc2)[nH]s1,1.62,0.0117,,,,206.05,1,3,3,56.5847,45.75,1.6166
O=c1nc(O)cnn1-c1ccc(Cl)c(C(O)=NCC2(O)CCCCCC2)c1,1.39,0.18,,,,392.13,3,7,4,100.9884,120.83,2.3764
O=c1nc(O)cnn1-c1ccc(Cl)c(C(O)=NCCc2ccccc2Cl)c1,2.2,0.005,,,,404.04,2,6,5,103.4926,100.6,3.1872
O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C(O)CN3CCOCC3)nc2)c(F)c1,1.87,0.67,,,,468.19,1,9,7,119.4868,105.84,1.8702
O=C1O[C@@H](Cn2ccnn2)CN1c1ccc(-c2ccc(C(O)CO)nc2)c(F)c1,1.53,0.54,,,,399.13,2,8,6,99.3136,113.6,1.5303
O=P(=[OH+])CCc1ccccc1,1.7,0.0886,,,,169.04,0,1,3,44.5553,38.47,2.344
O=S(=O)(C[C@@H](O)[C@@H](O)C(O)=N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1ccc2ccccc2c1,3.52,0.0246,,,,536.23,3,6,8,149.3272,110.43,4.3553
O=S(=O)(C[C@@H](O)[C@@H](O)C(O)=N[C@@H]1CCCc2cc(CN3CCCCC3)ccc21)c1cccc(C(F)(F)F)c1,3.38,0.2821,,,,554.21,3,6,8,136.8232,110.43,4.2209
O=S(=O)(c1cc(Cl)c(F)c(Cl)c1)N1[C@H](CO)CC[C@@H]1c1ccc(F)cc1,4.16,0.006,,,,421.01,1,3,4,94.6936,57.61,4.1583
O=S(=O)(c1ccc(-c2ccc3[nH]ccc(=N[C@@H]4CCCC[C@H]4O)c3c2)cc1)N1CCOCC1,3.64,0.28,,,,467.19,2,5,4,127.1383,94.99,3.06
O=S(=O)(c1ccc(-c2ccc3[nH]ccc(=Nc4ccncn4)c3c2)cc1)N1CCOCC1,3.46,0.044,,,,447.14,1,6,4,120.5675,100.54,2.8782
O=S(=O)(c1ccc(-c2ccc3[nH]ccc(=Nc4ncc(Cl)cn4)c3c2)cc1)N1CCOCC1,4.11,0.004,,,,481.1,1,6,4,125.5775,100.54,3.5316
O=S(=O)(c1ccc(Cl)c(Cl)c1)N1c2ccccc2N=C(O)[C@H]1CC(O)=NCCc1ccc(C2=NCCN2)cc1,3.61,0.64,,,,585.1,3,6,8,155.1811,126.95,5.098
O=S(=O)(c1ccc(Cl)c(Cl)c1)N1c2ccccc2N=C(O)[C@H]1CC(O)=NCCc1ccc(-n2cnnc2)cc1,3.84,0.175,,,,584.08,2,7,8,150.6914,133.27,5.3289
O=S(=O)(c1ccc(CN=C(O)c2ccc3nccn3c2)cc1)c1cc(F)cc(F)c1,3.38,0.06,,,,427.08,1,5,5,106.3136,84.03,3.9501
O=S(=O)(c1ccc(CN=C(O)c2ccc3nccn3c2)cc1)c1ccc(N2CCOCC2)nc1,2.33,0.012,,,,477.15,1,8,6,127.2246,109.39,2.9035
O=S(=O)(c1ccc(CN=C(O)c2cnc3nccn3c2)cc1)c1cc(F)cc(F)c1,2.77,0.122,,,,428.08,1,6,5,104.1086,96.92,3.3451
O=S(=O)(c1ccc(CN=C(O)c2cnc3nccn3c2)cc1)c1ccc(N2CCOCC2)nc1,1.72,0.028,,,,478.14,1,9,6,125.0196,122.28,2.2985
O=S(=O)(c1ccc2ccccc2c1)N1c2cc(Cl)ccc2N=C(O)[C@H]1CC(O)=NCCc1ccc(C2=NCCN2)cc1,4.11,0.064,,,,601.16,3,6,8,167.6771,126.95,5.5978
O=S(=O)(c1ccc2ccccc2c1)N1c2ccccc2N=C(O)[C@H]1CC(O)=NCCc1ccc(C2=NCCN2)cc1,3.45,0.206,,,,567.19,3,6,8,162.6671,126.95,4.9444
O=S(=O)(c1ccc2ccccc2c1)N1c2ccccc2N=C(O)[C@H]1CC(O)=NCCc1ccc(-c2ncc[nH]2)cc1,4.49,0.015,,,,565.18,3,5,8,160.8421,131.24,5.9847
O=S(=O)(c1cccc2c1cnn2[C@@H](CC1CCOCC1)C(O)=Nc1ncc(Cl)s1)C1CC1,4.08,0.0004,,,,494.08,1,8,7,123.9856,106.67,4.7283
O=S(=O)(c1ccccc1)N1C[C@H](C(O)=N[C@H]2CCCNC2)[C@@H](N=C(O)c2cc(-c3ccccc3)on2)C1,1.63,0.09,,,,523.19,3,7,7,139.5391,140.62,3.044
O=S(=O)(c1ccccc1)N1C[C@H](C(O)=N[C@H]2CCCNC2)[C@@H](N=C(O)c2cc(-c3ccccc3Cl)on2)C1,2.28,0.033,,,,557.15,3,7,7,144.5491,140.62,3.6974
O=S(=O)(NC[C@@H]1CCC[C@@]2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OC[C@@H]12)C(F)(F)F,4.9,0.001,,,,593.06,1,5,5,115.9693,89.54,4.9007
O=S(=O)(Nc1ccccc1Cl)c1ccc(N=C(O)c2ccccn2)cc1Cl,4.44,0.001,,,,421.01,2,4,5,106.7753,91.65,4.8255
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1cc[nH]n1)CCO2,3.98,0.023,,,,526.14,2,7,5,118.9072,113.1,3.9788
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccccn1)CCO2,4.65,0.017,,,,537.15,1,7,5,124.5565,97.31,4.6507
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1cccnc1)CCO2,4.65,0.029,,,,537.15,1,7,5,124.5565,97.31,4.6507
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccncc1)CCO2,4.65,0.032,,,,537.15,1,7,5,124.5565,97.31,4.6507
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccncn1)CCO2,4.05,0.083,,,,538.14,1,8,5,122.3515,110.2,4.0457
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccnnc1)CCO2,4.05,0.08,,,,538.14,1,8,5,122.3515,110.2,4.0457
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1cn[nH]c1)CCO2,3.98,0.017,,,,526.14,2,7,5,118.9072,113.1,3.9788
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1cnccn1)CCO2,4.05,0.03,,,,538.14,1,8,5,122.3515,110.2,4.0457
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1cnco1)CCO2,4.24,0.025,,,,527.13,1,8,5,116.8225,110.45,4.2437
O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1,5.41,0.029,,,,530.1,1,6,5,125.8705,94.07,5.4117
O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCC[C@@H]2c1ccc(C(F)(F)F)cc1N1CCOCC1,4.05,0.024,,,,520.14,1,7,5,125.7135,93.65,4.0472
O=S(=O)(Nc1nccs1)c1ccc(C(O)=NCc2ccc(OC(F)(F)F)c(Cl)c2)cc1F,4.57,0.002,,,,508.99,2,6,7,110.3273,100.88,5.1398
O=S(Cc1ccccc1)c1ccccc1O,2.7,0.12,,,,232.06,1,2,3,64.6612,37.3,2.7
O=S1(=Nc2ccccc2)N=C(O)c2ccccc21,2.69,0.088,,,,258.05,1,2,1,70.5462,62.02,3.0784
O=S1(=NCc2ccccc2)N=C(O)c2ccccc21,2.37,0.12,,,,272.06,1,2,2,74.5902,62.02,2.9469
O=S1(=O)CCC2(CC1)c1cc(C(O)=NCc3ncc(C(F)(F)F)cc3Cl)ccc1N(S(=O)(=O)c1ccc(F)cc1)[C@H]2C1CC1,5.26,0.014,,,,671.09,1,6,6,155.7034,117,5.8316
O=S1(=O)CCCCN1c1nc(C(O)=NCc2ccc(F)cc2)c(O)c2ncccc12,2.33,0.01,,,,430.11,2,6,4,110.8394,115.98,2.9093
O=S1(=O)CCCCN1c1nc(C(O)=NCc2ccccc2)c(O)c2ncccc12,2.2,0.01,,,,412.12,2,6,4,110.8814,115.98,2.7702
O=S1(=O)CCCN1c1cccc(N=C(O)c2ccccc2Br)c1,3.24,0.09,,,,394,1,3,3,95.1596,69.97,3.6253
O=S1(=O)NC(=Nc2ccccc2)c2ccccc21,2.25,0.16,,,,258.05,1,3,1,69.4025,58.53,2.0568
O=S1(=O)NC(=NCc2ccccc2)c2ccccc21,1.93,0.2,,,,272.06,1,3,2,73.4465,58.53,1.9253
OC(=N[C@@H](c1ccccc1)c1cccc(OCc2ccc(CCNC[C@H](O)c3ccc(O)c4nc(O)ccc34)cc2)c1)O[C@H]1CN2CCC1CC2,5.59,0.02,,,,688.33,5,9,13,196.2079,139.9,6.2049
OC(=N[C@@H]1CCC[C@@H](N=C(O)c2cccc(Cl)c2)C1)c1cccc(F)c1,3.95,0.039,,,,374.12,2,2,4,102.2276,65.18,5.0997
OC(=N[C@@H]1CCC[C@@H](N=C(O)c2ccccn2)C1)c1cccc(Cl)c1,3.21,0.065,,,,357.12,2,3,4,100.0646,78.07,4.3556
OC(=N[C@@H]1CCC[C@H](O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNC1CC1,3.65,0.118,,,,423.18,3,5,6,104.2313,90.88,4.2205
OC(=N[C@H]1CCCC[C@@H]1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1,3.06,0.11,,,,432.22,2,6,5,123.7986,83.11,3.8999
OC(=N[C@H]1CCN(C2CCC2)C[C@@H]1C(O)=NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1,3.19,0.171,,,,522.22,2,7,7,135.1356,120.23,4.6032
OC(=N[C@H]1CCN(C2CCCC2)C[C@@H]1C(O)=NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1,3.58,0.138,,,,536.23,2,7,7,139.7526,120.23,4.9933
OC(=N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(O)=NC1(c2ccccn2)CC1)c1cc(-c2ccc(F)cc2F)on1,4.57,0.07,,,,549.26,2,6,7,146.5746,107.34,5.9884
OC(=N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(O)=NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1,3.97,0.159,,,,550.25,2,7,7,144.3696,120.23,5.3834
OC(=N[C@H]1CCN(C2CCCCC2)C[C@@H]1C(O)=NCCc1ccccn1)c1cc(-c2ccc(F)cc2F)on1,4.13,0.072,,,,537.26,2,6,8,144.2336,107.34,5.5418
OC(=N[C@H]1CCN(CC2(F)CC2)C[C@@H]1C(O)=NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1,3.14,0.11,,,,540.21,2,7,8,135.4366,120.23,4.5528
OC(=N[C@H]1CCN(CC2CC2)C[C@@H]1C(O)=NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1,3.05,0.116,,,,522.22,2,7,8,135.0876,120.23,4.4607
OC(=N[C@H]1CCN(CC2CCC2)C[C@@H]1C(O)=NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1,3.44,0.085,,,,536.23,2,7,8,139.7046,120.23,4.8508
OC(=NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1,5.27,0.0011,,,,508.21,2,3,7,132.2746,56.06,6.1088
OC(=NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F,3.37,0.02,,,,480.09,3,5,7,110.1813,93.97,3.9442
OC(=NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C1CC1,3.23,0.04,,,,452.14,3,5,8,117.1543,93.97,3.8028
OC(=NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cnc(O)c2ccccc12,3.47,0.02,4,10.1772,,489.12,3,6,7,129.9994,98.41,4.4561
OC(=NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cnc(O)cc1C(F)(F)F,3.33,0.11,,,,507.09,3,6,7,117.4954,98.41,4.3217
OC(=NC12CC3CC(CC(C3)C1)C2)Nc1cc(C(F)(F)F)no1,3.78,0.004,,,,329.14,2,3,2,76.0945,70.65,3.9881
OC(=NC1C2CC3CC(C2)CC1C3)N=c1[nH]nc(C2CC2)o1,2.89,0.023,,,,302.17,2,3,2,79.2885,86.77,2.5195
OC(=NC1C2CC3CC(C2)CC1C3)N=c1[nH]nc(C2CCC2)o1,3.28,0.013,,,,316.19,2,3,2,83.9055,86.77,2.9096
OC(=NC1C2CC3CC1CC(O)(C3)C2)c1cnc(N[C@H]2CCOC2)nc1C1CCCC1,3,0.38,,,,426.26,3,6,5,117.5463,99.86,3.5792
OC(=NC1C2CC3CC1CC(O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CC1,1.86,0.38,,,,398.23,2,6,4,108.4976,91.07,2.4348
OC(=NC1C2CC3CC1CC(O)(C3)C2)c1sc(OC2CCOCC2)nc1[C@H]1CCCO1,3.22,0.23,,,,448.2,2,7,5,115.9686,93.4,3.7966
OC(=Nc1cc(C(F)(F)F)ccc1-n1cncn1)C1(c2ccccc2)CC1,3.96,0.01,,,,372.12,1,4,4,93.4388,63.3,4.6059
OC(=Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CN=C3O)ccn1)c1ccc2ccccc2c1,3.46,0.002,,,,437.19,4,4,3,129.995,105.89,4.4155
OC(=Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CN=C3O)ccn1)c1cccc(OC(F)(F)F)c1,3.2,0.017,,,,471.15,4,5,4,119.172,115.12,4.1609
OC(=Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CN=C3O)ccn1)c1ccc2ccccc2c1,3.85,0.003,,,,451.2,4,4,3,134.612,105.89,4.8056
OC(=Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CN=C3O)ccn1)c1cccc(OC(F)(F)F)c1,3.59,0.042,,,,485.17,4,5,4,123.789,115.12,4.551
OC(=NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1,4.38,0.027,,,,440.1,2,6,5,113.4985,88.22,4.9577
OC(=NC1CC1)c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.58,,4.6,11.70378,,474.17,2,5,7,124.2786,74.52,4.1555
OC(=NC1CC1)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.15,,10.6,26.96958,,472.18,3,6,7,125.9854,94.75,3.722
OC(=NC1CC1)c1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.44,,5.2,13.23036,,456.18,2,5,7,124.3206,74.52,4.0164
OC(=NC1Cc2ccccc2N=C1O)c1cc2sc(Cl)c(Cl)c2[nH]1,3.83,0.9997,,,,378.99,3,3,2,99.0193,80.97,5.0537
OC(=Nc1cc2sc(N3CCOCC3)nc2cc1N1CCOCC1)c1cnn2cccnc12,2.26,0.05,,,,465.16,1,10,4,127.4968,100.61,2.6485
OC(=Nc1ccc(Cl)c(C(F)(F)F)c1)N[C@H]1CCN(c2ccncn2)C1,3.55,0.007,,,,385.09,2,4,3,91.9635,73.64,3.5628
OC(=Nc1ccc(Cl)c(Cl)c1)N1CCN(C[C@@H]2CCCN(C3CC3)C2)CC1,4.02,0.05,,,,410.16,1,3,4,111.5178,42.31,4.0309
OC(=Nc1ccc(F)c(F)c1F)NC1C2CC3CC(C2)CC1C3,4.05,0.012,,,,324.14,2,1,2,80.0085,44.62,4.0637
OC(=Nc1ccc(F)cn1)c1cc(Oc2cnc(F)c(F)c2)cn2ncnc12,2.98,0.031,,,,386.07,1,7,4,90.2348,97.79,3.3652
OC(=Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2ccnc12,3.45,0.02,,,,367.09,1,6,4,92.4818,84.9,3.8311
OC(=Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2cnnc12,2.84,0.1,,,,368.08,1,7,4,90.2768,97.79,3.2261
OC(=Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2ncnc12,2.84,0.071,,,,368.08,1,7,4,90.2768,97.79,3.2261
OC(=Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2F)cn2ncnc12,2.98,0.067,,,,386.07,1,7,4,90.2348,97.79,3.3652
OC(=Nc1ccc(F)cn1)c1cc(Oc2cncnc2)cn2ncnc12,2.1,0.313,,,,351.09,1,8,4,88.1138,110.68,2.482
OC(=Nc1ccc(N2CCN(C(O)=Nc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F,5.34,,16.9,42.99867,,577.18,2,7,5,145.5936,113.82,5.7361
OC(=NC1CCC(O)CC1)OCCCCc1ccccc1,3.04,0.067,,,,291.18,2,3,6,83.6586,62.05,3.2434
OC(=NC1CCC1)Oc1ccc(O)c(-c2ccccc2)c1,3.7,0.0162,,,,283.12,2,3,3,81.8736,62.05,3.9045
OC(=Nc1ccc2nc(S)sc2c1)c1ccc(OC(F)F)c(OCC2CC2)c1,5.23,0.4629,,,,422.06,2,6,7,106.9908,63.94,5.6115
OC(=Nc1ccc2ncsc2c1)c1ccc(OC(F)F)c(OCC2CC2)c1,4.94,0.0361,,,,390.08,1,5,7,99.7388,63.94,5.3228
OC(=Nc1cccc(C(F)(F)F)c1)c1ccccn1,3.35,0.013,,,,266.07,1,2,2,64.5068,45.48,3.7367
OC(=Nc1cccc(F)n1)c1cc(Oc2cncc(F)c2)cn2ccnc12,3.45,0.026,,,,367.09,1,6,4,92.4818,84.9,3.8311
OC(=Nc1cccc(OC(F)(F)F)c1)c1ccccn1,3.23,0.008,,,,282.06,1,3,3,66.1878,54.71,3.6165
OC(=Nc1cccc(OC(F)F)c1)c1ccccn1,2.94,0.04,,,,264.07,1,3,4,66.1368,54.71,3.3193
OC(=NC1CCCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1,3.76,0.005,,,,347.14,1,4,3,96.2758,61.86,4.5967
OC(=NC1CCCC1)Oc1ccc(O)c(-c2ccccc2)c1,4.09,0.0161,,,,297.14,2,3,3,86.4906,62.05,4.2946
OC(=NC1CCCC1)Oc1cccc(C2=NCCO2)c1,2.49,0.1318,,,,274.13,1,4,3,76.7458,63.41,2.6988
OC(=NC1CCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1,4.51,0.005,,,,405.22,1,5,3,115.5198,87.64,4.7109
OC(=NC1CCCCC1)Oc1cccc(C2=NCCO2)c1,2.88,0.058,,,,288.15,1,4,3,81.3628,63.41,3.0889
OC(=Nc1ccccc1Cl)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1,5.35,0.005,,,,433.13,1,5,3,119.7588,87.64,5.3633
OC(=Nc1ccnc(N=C(O)[C@H]2C[C@H]2F)c1)c1c(Cl)cccc1Cl,3.94,0.025,,,,367.03,2,3,4,92.2516,78.07,4.9707
OC(=Nc1ccnc(N=C(O)[C@H]2C[C@H]2F)c1)c1c(F)cccc1Cl,3.42,0.066,,,,351.06,2,3,4,87.1996,78.07,4.4564
OC(=Nc1ccnc(N=C(O)C2CC2)c1)c1c(Cl)cccc1Cl,3.99,0.0495,,,,349.04,2,3,4,91.9726,78.07,5.0227
OC(=Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CCOCC1,3.55,0.012,,,,473.09,2,9,4,118.3015,127.64,3.5634
OC(=Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2[C@@H]1c1ccc(F)cc1,5.12,0.017,,,,459.15,1,5,4,121.1198,83.73,5.1353
OC(=Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21,4.57,0.014,,,,360.07,1,4,2,86.0298,67.85,5.2192
OC(=Nc1nc2ccccc2s1)c1ccc(OC(F)F)c(OCC2CC2)c1,4.94,,,,,390.08,1,5,7,99.7388,63.94,5.3228
OC(=Nc1nc2ccccc2s1)NC12CC3CC(CC(C3)C1)C2,4.39,0.002,,,,327.14,2,3,2,93.3825,57.51,4.4002
OC(=Nc1ncc(C2(O)CCC2)s1)c1ccc(F)c(Cl)c1,3.56,0.035,,,,326.03,2,4,3,80.0976,65.71,3.9434
OC(=Nc1nccs1)NC12CC3CC(CC(C3)C1)C2,3.23,0.009,,,,277.12,2,3,2,75.8765,57.51,3.247
OC(=NCC1(N2CCCCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1,4.97,0.925,,,,488.29,1,6,5,140.1368,90.88,5.1769
OC(=NCC1(O)CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12,4.11,0.099,,,,441.14,2,4,4,110.8766,68.95,4.6814
OC(=NCc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12,4.58,0.02,,,,345.11,2,2,3,90.5775,57.51,4.7797
OC(=NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CC[C@H](F)C3)ccc12,4.99,0.0775,,,,425.15,1,3,4,109.4168,48.72,5.5665
OC(=NCc1ccc(F)cc1)c1cnn2c1N[C@@H](c1ccc(N3CCOCC3)cc1)C[C@H]2C(F)(F)F,4.45,0.018,,,,503.19,2,6,5,127.0435,74.91,5.0239
OC(=NCc1ccc(F)cc1)c1cnn2c1N[C@@H](c1ccc(OC3COC3)cc1)C[C@H]2C(F)(F)F,4.39,0.027,,,,490.16,2,6,6,119.2465,80.9,4.9649
OC(=NCc1ccc(F)cc1)c1nc(C2CCCCN2)nc(O)c1O,1.77,0.34,,,,346.14,4,6,4,89.2261,110.86,2.3463
OC(=NCc1ccc(F)cc1)c1nc(C2CCCN2)nc(O)c1O,0.97,0.2,,,,332.13,4,6,4,84.6091,110.86,1.9562
OC(=NCc1ccc(N2[C@H]3CCC[C@@H]2CC3)c(C(F)(F)F)c1)Nc1cccc2[nH]ncc12,5.42,0.03,,,,443.19,3,3,4,118.0682,76.54,5.6291
OC(=NCCc1csc(-c2ccccc2)n1)c1cccc(F)c1,3.92,0.04,,,,326.09,1,3,5,91.6868,45.48,4.4965
OC(=NCCc1csc(-c2ccccc2)n1)N1CCCC1,3.16,0.14,,,,301.12,1,3,4,86.9918,48.72,3.3624
OC(=NCCc1csc(-c2ccccc2)n1)N1CCCCC1,3.55,0.1,,,,315.14,1,3,4,91.6088,48.72,3.7525
OC(=NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1,5.42,0.033,,,,535.33,2,4,10,166.8575,58.1,5.9901
OC(=NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3ccc(Cl)cc3)CC2)c1,5.59,0.012,,,,530.28,1,4,10,160.0108,42.31,6.1622
OC(=NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3ccccc3)CC2)c1,4.93,0.08,,,,496.32,1,4,10,155.0008,42.31,5.5088
OC(=NCCCN1CCCC1)c1ccnc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1,4.81,0.34,,,,536.33,2,5,10,164.6525,70.99,5.3851
OC(=NCCCN1CCCC1)c1ccnc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1,5.64,0.014,,,,565.24,1,5,10,162.8158,55.2,6.2106
OC(=NCCCN1CCCC1)c1ccnc(-c2ccccc2N2CCN(CCc3ccc(Cl)cc3)CC2)c1,4.98,0.13,,,,531.28,1,5,10,157.8058,55.2,5.5572
OC(=NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1,4.81,0.17,,,,536.33,2,5,10,164.6525,70.99,5.3851
OC(=NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1,5.64,0.011,,,,565.24,1,5,10,162.8158,55.2,6.2106
OC(=NCCCN1CCCC1)c1cncc(-c2ccccc2OC2CN(CCc3ccc(Cl)c(Cl)c3)C2)c1,5.58,0.11,,,,552.21,1,5,11,155.0188,61.19,6.1516
OC(=NCCN1CCC2(CC1)C(O)=NC[C@H]2c1ccc(F)cc1)c1cc2ccccc2[nH]1,3.03,0.00124,,,,434.21,3,3,5,124.5103,84.21,4.4477
OC(=NCCN1CCC2(CC1)C(O)=NC[C@H]2c1ccc(F)cc1)c1cnc2ccccc2c1,3.94,0.00122,,,,446.21,2,4,5,127.9546,81.31,4.5146
OC(=NCCN1CCC2(CC1)C(O)=NCN2c1cccc(F)c1)c1ccc2ccccc2c1,3.14,0.02,,,,446.21,2,4,5,130.1956,71.66,4.5523
OC(C#Cc1ccccc1)=NCCN1CCC2(CC1)C(O)=NC[C@H]2c1ccc(F)cc1,2.29,0.00138,,,,419.2,2,3,4,120.4296,68.42,3.9698
OC(Cc1ccccc1)=Nc1n[nH]c(=N[C@@H]2CCN(c3cccnn3)C2)s1,2.2,0.18,,,,381.14,2,7,5,104.5475,102.65,2.2715
OC(Cc1ccccc1)=Nc1n[nH]c(=N[C@@H]2CCN(c3nccnn3)C2)s1,1.6,0.1,,,,382.13,2,8,5,102.3425,115.54,1.6665
OC(CCCCCc1ccccc1)=NC1CCC(O)CC1,3.21,0.084333333,,,,289.2,2,2,7,86.9406,52.82,4.0495
OC(CCCCCc1ccccn1)=NC1CCC(O)CC1,2.6,0.571,,,,290.2,2,3,7,84.7356,65.71,3.4445
OC(CCCCCc1cccnc1)=NC1CCC(O)CC1,2.6,0.725,,,,290.2,2,3,7,84.7356,65.71,3.4445
OC(CCCCCc1ccncc1)=NC1CCC(O)CC1,2.6,0.752,,,,290.2,2,3,7,84.7356,65.71,3.4445
OC(CCCCCc1ccncn1)=NC1CCC(O)CC1,2,0.075,,,,291.19,2,4,7,82.5306,78.6,2.8395
OC(CCCCOc1ccccc1)=NC1CCC(O)CC1,2.66,0.198,,,,291.18,2,3,7,84.1146,62.05,3.4957
OC(CCCOCc1ccccc1)=NC1CCC(O)CC1,2.4,0.429,,,,291.18,2,3,7,83.6586,62.05,3.2434
OC(CCN1CCc2ccccc2C1)=Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1,5.73,0.001,,,,453.17,1,6,6,129.1768,88.14,6.3842
OC(CCN1CCCCC1)=Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1,5.16,0.02,,,,405.17,1,6,6,114.0448,88.14,5.8118
OC(CCN1CCOCC1)=Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1,4.01,0.02,,,,407.15,1,7,6,111.0128,97.37,4.6581
OC(CCOCCc1ccccc1)=NC1CCC(O)CC1,2.06,0.618,,,,291.18,2,3,7,83.9086,62.05,2.8958
OC(Cn1c(O)nc2ncc(-c3cccc(C(F)(F)F)c3)cc21)=NC1CC1,2.69,0.004,,,,376.11,2,5,4,92.7166,83.53,3.9416
OC(CN1CCCCC1)=Nc1ccc2oc(-c3ccco3)nc2c1,3.51,0.17,,,,325.14,1,5,4,91.7258,75,4.1617
OC(CN1CCOCC1)=Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,5.02,0.002,,,,521.16,2,7,8,141.9875,92.1,5.6651
OC(COc1c(Cl)cc(Cl)cc1Cl)=N/N=C/c1ccc[nH]1,3.5,0.012,,,,344.98,2,3,5,85.4175,69.97,4.3443
OC(COc1cccc(Cl)c1)=NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1,5.31,0.012,,,,491.16,1,4,7,126.0808,49.99,6.1494
OC(COc1cccc(Cl)c1)=NC1CCN(Cc2ccn(-c3ccc(OC(F)(F)F)cc3)c2)CC1,5.19,0.032,,,,507.15,1,5,8,127.7618,59.22,6.0292
OC(COCCCc1ccccc1)=NC1CCC(O)CC1,2.06,0.448,,,,291.18,2,3,7,83.9086,62.05,2.8958
OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(N[C@H]4C[C@H]5CC[C@@H]4C5)nc(Cl)nc31)[C@H](O)[C@@H]2O,1.36,0.0975,,,,405.16,4,8,4,101.8681,116.32,1.3553
OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)ncnc31)[C@H](O)[C@@H]2O,1.48,0.146,,,,399.23,4,8,6,106.0921,116.32,1.4821
OC[C@@H](N=C(O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(Cl)c(Cl)c1,3.18,0.103,,,,465.13,3,6,5,119.9623,103.1,3.38
OC[C@@H](N=C(O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(Cl)c(F)c1,2.66,0.152333333,,,,449.16,3,6,5,114.9103,103.1,2.8657
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOc1cccc(C(F)(F)F)c1,1.4,0.07,,,,407.19,4,6,9,95.8742,93.39,1.4038
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOc1cccc(F)c1,0.52,0.22,,,,357.2,4,6,9,90.8302,93.39,0.5241
OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCCCCOC1CCCCCC1,1.05,0.29,,,,359.27,4,6,9,96.3772,93.39,1.0454
OC[C@H](Nc1ncc(Cl)c(N=c2cc(C3CC3)[nH][nH]2)n1)c1ccc(F)cc1,3.76,0.044,,,,388.12,4,5,6,99.2329,101.98,3.1806
OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1,4.93,0.04,,,,477.17,3,6,7,123.6683,68.62,4.9326
OC[C@H]1C[C@@H](O)CCN1CCc1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1,5.22,0.02,,,,477.1,3,6,7,128.6863,68.62,5.2206
OC[C@H]1O[C@@H](n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O,1.47,0.0581,,,,423.17,4,9,6,105.4351,125.55,1.4719
OC[C@H]1O[C@@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H](O)[C@@H]1O,0.82,0.0605,,,,389.21,4,9,6,100.4251,125.55,0.8185
OC[C@H]1O[C@H](Oc2ccc(-c3c[nH]c4nccc-4c3)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O,1.06,0.1,,,,406.09,5,7,4,100.0509,128.06,1.0136
OC[C@H]1O[C@H](Oc2ccc(-c3ccccc3)cc2)[C@@H](O)[C@@H](O)[C@@H]1O,0.53,0.07,,,,332.13,4,6,4,86.2732,99.38,0.5323
OC[C@H]1O[C@H](Oc2ccc(-n3ccc4cc(Cl)cnc43)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O,1.51,0.04,,,,440.05,4,8,4,105.4852,117.2,1.511
OC[C@H]1O[C@H](Oc2ccc(-n3ccc4cc(N=C(O)c5ccc(Cl)cc5)ccc43)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O,3.37,0.01,,,,558.1,5,8,6,142.958,136.9,3.7523
OC[C@H]1O[C@H](Oc2ccc(N3CCc4ccccc43)cc2)[C@@H](O)[C@@H](O)[C@@H]1O,0.56,0.03,,,,373.15,4,7,4,97.9892,102.62,0.5595
OC[C@H]1O[C@H](Oc2ccc(N3CCc4ccccc43)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O,1.21,0.01,,,,407.11,4,7,4,102.9992,102.62,1.2129
OC[C@H]1O[C@H](Oc2ccc(-n3ccc4ccccc43)cc2Cl)[C@@H](O)[C@@H](O)[C@@H]1O,1.46,0.02,,,,405.1,4,7,4,102.6802,104.31,1.4626
OC[C@H]1O[C@H](Oc2ccc(-n3ccc4ccccc43)cc2F)[C@@H](O)[C@@H](O)[C@@H]1O,0.95,0.02,,,,389.13,4,7,4,97.6282,104.31,0.9483
OC1=N[C@@](CN=C(O)c2cc3cc(C(F)(F)F)ccc3o2)(C2CC2)C(O)=N1,2.17,0.255,,,,381.09,3,4,4,90.8314,110.91,3.7891
OC1=N[C@H](C(O)=Nc2cc(Br)cc(Br)c2)CSCC1,2.77,0.007,,,,405.9,2,3,2,87.3596,65.18,4.2616
OC1=N[C@H](C(O)=Nc2cc(Cl)cc(Br)c2)CSCC1,2.66,0.011,,,,361.95,2,3,2,84.6696,65.18,4.1525
OC1=N[C@H](C(O)=Nc2cccc(Cl)c2)CSCC1,1.9,0.03,,,,284.04,2,3,2,76.9696,65.18,3.39
OC1=NC(=Nc2cccc(C(F)(F)F)c2)S/C1=C\c1cccnc1,4.18,0.058,,,,349.05,1,3,2,88.4078,57.84,4.8323
OC1=NC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl,3.75,0.022,,,,315.07,2,3,3,85.5986,62.05,4.5899
OC1=NC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl,4.46,0.003,,,,331.04,2,3,3,90.8276,52.82,5.3032
OC1=Nc2cc(O)c(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1,3.78,0.31145,,,,331.02,2,3,0,72.1586,62.05,3.7923
OC1=Nc2ccc(-c3cccnc3)cc2CC1,2.63,0.39,,,,224.09,1,2,1,67.7178,45.48,3.2828
OC1=Nc2ccc(F)c(F)c2C(CC(F)F)(c2ccc(F)cc2)N1CC(F)(F)F,5.41,0.015,,,,424.08,1,2,4,86.6438,35.83,5.4261
OC1=Nc2cccc(n2)-c2nncn2CCCCCOc2ccccc21,3.16,0.0014,,,,349.15,1,6,0,97.8668,85.42,3.5391
OC1=Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)ccc21,2.9,0.011,,,,353.13,1,6,0,93.2078,85.42,3.2881
OC1=Nc2cccc(n2)-c2nncn2CCCCOc2ccc(Br)cc21,3.53,0.006,,,,413.05,1,6,0,100.9498,85.42,3.9115
OC1=Nc2cccc(n2)-c2nncn2CCCCOc2ccc(F)cc21,2.9,0.028,,,,353.13,1,6,0,93.2078,85.42,3.2881
OC1=Nc2cccc(n2)-c2nncn2CCCCOc2ccc(N3CC4(COC4)C3)cc21,2.6,0.157,,,,432.19,1,8,1,118.7148,97.89,2.9856
OC1=Nc2cccc(n2)-c2nncn2CCCCOc2ccccc21,2.77,0.032,,,,335.14,1,6,0,93.2498,85.42,3.149
OC1=NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)[C@H]2C[C@@H]12,2.55,0.23,,,,339.19,1,4,4,97.5018,57.42,3.3926
Oc1cc(COc2cc(Cl)cc(Cl)c2)[nH]n1,2.59,0.02,,,,258,2,3,3,61.0465,58.14,3.0011
OC1CCC([C@H](O)C[C@H]2c3c(F)cccc3-c3cncn32)CC1,2.89,0.48,,,,316.16,2,4,3,84.3486,58.28,2.8941
Oc1cccc2[nH]c(=Nc3cc(Cl)cc(Cl)c3)nc(O)c12,3.68,,,,,321.01,3,4,1,81.1083,81.5,3.5133
Oc1nc(=Nc2cc(Cl)cc(Cl)c2)[nH]c2cc(Cl)ccc12,4.63,,,,,338.97,2,3,1,84.4535,61.27,4.4611
Oc1nc(O)c(Cc2cccc(C(F)(F)F)c2)c([C@H]2CC[C@@H](c3ccccc3)CC2)n1,,0.001,,,,428.17,2,4,4,110.0036,66.24,5.9388
Oc1nc2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1,3.06,0.039,,,,400.15,4,7,7,108.5701,94.84,3.4684
Oc1nc2ccc(-c3c(Cl)cccc3C3CC3)cc2[nH]1,4.05,0.2,,,,284.07,2,2,2,80.1795,48.91,4.4663
Oc1nc2ccc(-c3c(Cl)cccc3Cl)cc2[nH]1,3.83,0.5,,,,278,2,2,1,73.2145,48.91,4.2423
Oc1nc2ccc(-c3c(Cl)cccc3OC(F)(F)F)cc2[nH]1,4.08,0.3,,,,328.02,2,3,2,74.8875,58.14,4.4875
Oc1nc2ccc(-c3c(Cl)cncc3Cl)cc2[nH]1,3.23,2.9,,,,279,2,3,1,71.0095,61.8,3.6373
Oc1ncnc2c(-n3cc(CCN4CCC5(CCc6ccccc65)CC4)cn3)nccc12,3.03,0.11,,,,426.22,1,7,4,121.9388,79.96,3.4386
OCc1c(C(O)=N[C@@H]2CCC[C@H](O)C2)noc1-c1ccc(C(F)(F)F)cc1,2.89,0.081,,,,384.13,3,5,4,90.2924,99.08,3.4608
OCC1CCN(c2cc3nc(N4CCOCC4)sc3cc2N=C(O)c2cnn3cccnc23)CC1,2.64,0.02,,,,493.19,2,10,5,136.4876,111.61,3.0206
OCCCN=c1nc(-c2cnn3ncccc23)cc[nH]1,0.98,0.41,,,,270.12,2,6,4,72.7015,91.46,0.4025
OCCN=C(O)c1c(O)nc2c(ncc3c2ccn3Cc2ccc(F)cc2)c1O,1.49,,2.9,7.37847,,396.12,4,7,5,104.9842,123.99,2.48
OCCn1cc(Nc2ncc(F)c(N3C[C@H]4C[C@@]4(N=C(O)C4CC4)C3)n2)cn1,0.65,0.0041,,,,387.18,3,8,7,100.4243,111.69,1.4933
OCCN1CC2(CCN(c3nc(O)c4c(n3)CCCC4)CC2)c2c(F)cc(F)cc21,2.28,0.004,,,,416.2,2,6,3,109.1206,72.72,2.6897
OCCN1CCN(c2ncnc3[nH]ccc23)C[C@H]1c1cccc(N=C(O)Nc2c(F)cccc2N2CCCC2)c1,4.2,0.01,,,,544.27,4,7,7,155.137,116.14,4.2104
OCCNc1nonc1C(=Nc1ccc(F)c(Br)c1)NO,1.62,0.023,,,,359,4,7,5,75.0927,115.8,1.4325
OCCON=C(O)c1ccn2cncc2c1Nc1ccc(I)cc1F,2.48,0.015,,,,456.01,3,6,6,99.7953,91.38,3.0501
OCCON=C(O)c1ncc2cncn2c1Nc1ccc(I)cc1F,1.87,0.09,,,,457,3,7,6,97.5903,104.27,2.4451
ON=C(O)CC(O)c1cc(Cl)ccc1O,0.97,0.472,,,,231.03,4,4,3,54.5439,93.28,1.8148
ON=C(O)CC(O)c1cc(Cl)ccc1OCc1ccccc1,2.85,0.626,,,,321.08,3,4,6,83.6531,82.28,3.6882
ON=C(O)CCc1ccccc1,1.12,0.29,,,,165.08,2,2,3,46.6133,52.82,1.9649
OP(=O)(O)O,-2.48,,,,,97.98,3,1,0,14.2629,77.76,-0.9286
OS(=O)(=O)[O-].[Na+],-2.02,,,,,119.95,1,3,0,12.326,77.43,-3.9914
OS(=O)(=O)F,-1.11,,,,,99.96,1,2,0,12.6566,54.37,-0.2413
OS(=O)(=O)O,-2.02,,,,,97.97,2,2,0,14.1774,74.6,-0.6528
P(Cl)(Cl)(Cl)(Cl)Cl,2.6,,,,,205.82,0,0,0,36.185,0,4.3087
S=c1nc(CCc2ccccc2)[nH]o1,2.52,0.0065,,,,206.05,1,3,3,55.5377,41.82,2.51739
CCCCC(CC)COS(=O)(=O)[O-].O.[Na+],0.598226,,,,,250.09,0,4,7,52.569,97.93,-2.1411
O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1,1,,3,7.6329,,415.12,2,5,4,105.6585,95,3.0245
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O.O,1.44229,,,,,326.05,2,5,4,77.9617,132.4,1.0538
COCC(C)N(C(=O)CS(=O)(=O)O)c1cscc1C,2.00009,,,,,307.05,1,5,6,74.2956,83.91,1.31222
CCOCN(C(=O)C(=O)[O-])c1c(C)cccc1CC.[Na+],0.370672,,,,,287.11,0,4,5,69.543,69.67,-2.36168
CCN(CC)CCc1c[nH]c2ccccc12,3.45,,,,,216.16,1,1,5,69.7907,19.03,3.0522
CC(=O)Nc1ccn(C2COC(COC(=O)c3ccccc3)O2)c(=O)n1,0.99,,,,,359.11,1,8,5,89.3872,108.75,0.9302
CN(C)CCOc1ccccc1Cc1ccccc1.Nc1ccc(C(=O)O)c(O)c1,3.94,,,,,408.2,3,5,7,119.2175,96.02,3.8904
O=C(NS(=O)(=O)C=Cc1cccs1)c1ccc(F)cc1Br,3.69,,,,,388.92,1,4,4,83.839,63.24,3.3802
O=C(NS(=O)(=O)C=Cc1ccccc1)c1ccc(F)cc1Cl,3.55,,,,,339.01,1,3,4,83.272,63.24,3.2096
COc1ccc(C=CS(=O)(=O)NC(=O)c2ccc(C)cc2Cl)cc1,3.85,,,,,365.05,1,4,5,94.603,72.47,3.38752
CCCN(C1CCN(C(=O)C2CCNCC2)CC1)C1CCc2ccc(OC)cc2C1,4.28,,,,,413.3,1,4,6,120.9997,44.81,3.2551
Cn1c(=O)cc(Oc2ccc(F)cc2F)c2cnc(NCC(C)(C)O)nc21,0.46,,,,,376.13,2,7,5,95.9985,89.27,2.5818
Cc1[nH]nc2c1N=C(c1ccccc1Cl)c1cc([N+](=O)[O-])ccc1N2,3.17,0.0135,0,,,353.07,2,5,2,96.4548,96.21,4.50582
O=C1c2ccccc2C(=O)N1CCc1noc(-c2ccc(CN3CCCCCC3)s2)n1,-0.16,,,,,436.16,0,7,6,116.869,79.54,4.0128
COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314.COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314.O.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O,-1.15085,,,,,910.25,9,11,2,209.5185,342.32,0.2561
CC(=O)NC1(c2cccc(F)c2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(c3ccccc3)C(=O)CO2)CC1,5.4,,,,,583.18,1,4,7,155.0727,61.88,5.9087
COCCOc1cc2cc(C(=O)NC3CCN(C(C)C)CC3)n(CC(=O)Nc3ccc(Cl)cn3)c2cn1,3.04,,,,,528.23,2,8,10,142.1779,110.61,3.3512
CCCOc1sc(C(=O)N2CCC(c3cc(CN)ccc3F)CC2)c(C)c1Br,3.26,,,,,468.09,1,4,6,114.7119,55.56,5.22542
CCOC(=O)OC(C)OC(=O)c1ccc2c(c1)cc(C(=O)NC1CCN(C(C)C)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,4.14,,,,,642.19,1,11,10,166.0477,125.13,6.338
O=C(Nc1ccc2[nH]ccc2c1)c1cc2cc(F)ccc2n1Cc1cccc(F)c1,5.19,,,,,401.13,2,2,4,113.6499,49.82,5.7014
CCOC(=O)C1(c2ccccc2)Oc2ccccc2C1N,3.14,,,,,283.12,1,4,3,78.7514,61.55,2.5374
CN(C)C(=O)C1(N2CCCCC2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1.Cl,3.04078,,,,,636.24,0,5,7,170.8255,56.33,5.5819
CN1CCN(Cc2cc(-c3ccc4nc(O)oc4c3)co2)C(c2ccc(F)cc2)C1,2.09,,,,,407.16,1,6,4,110.4238,65.88,4.4212
N#CC1CC(F)(F)CN1C(=O)CNC1CC2CCC(C1)N2c1ncccn1,1.16,0.702,,,,376.18,1,6,4,93.0237,85.15,1.32578
COc1cccc(-c2ccc(C=CCN3CCCCCC3)cc2Cl)c1,5.49,,,,,355.17,0,2,5,107.382,12.47,5.9048
Fc1ccccc1C(F)COC1CCC(Nc2[nH]cnc3nncc2-3)CC1,2.61,,,,,373.17,2,5,6,96.6674,75.72,3.8941
CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1,2.97,,,,,391.12,1,6,3,101.5298,87.1,3.83558
NC(=O)c1nc(-c2cccc(-c3cc(F)ccc3OCC(F)(F)C(F)(F)F)c2)n[nH]1,3.08,,,,,430.09,2,4,6,92.2276,93.89,3.9531
Cc1nc(-c2ccc3c(c2)CCN(CCC2CCC(NC(=O)C=Cc4ccc(F)cc4)CC2)CC3)no1,5.56,,,,,502.27,1,5,7,142.2587,71.26,5.36322
CNS(=O)(=O)c1cc(C(=O)N2CCC(CCN3C4CCC3CC(n3c(C)nc5ccccc53)C4)(c3cccc(F)c3)CC2)c(Cl)cc1F,7.42,,,,,695.25,1,6,8,181.745,87.54,6.61662
CNC(=O)C1OC(n2cnc3c(NCc4cc(Cl)ccc4OCc4cc(C)no4)ncnc32)C(O)C1N,0.05,,,,,528.16,4,12,8,131.6326,175.47,1.29882
CCOc1cccc(C2(N3CCN(c4ccccc4)CC3)CCC(C)CC2)c1,5.1,,,,,378.27,0,3,5,117.149,15.71,5.3129
Nc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1cccnc1)C(=O)N3CC2,2.3,0.198,,,,397.15,2,5,3,114.4836,100.68,2.16
Cc1nc(C)nc(N2CC(C)N(c3ccnc(C(C)O)n3)C(C)C2)n1,2.51,,,,,343.21,1,8,3,95.5828,91.16,1.43534
O=C(O)CCN(C1(C(=O)NO)CCCC1)S(=O)(=O)c1ccc(Oc2ccc(F)cc2)cc1,3.83,,,,,466.12,3,6,9,110.1888,133.24,2.9016
CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1,3.35,,,,,408.17,3,5,6,107.913,108.64,4.2642
Cc1cc2c3c(c1)C(c1ccccc1)=NC(NC(=O)c1ccncc1)C(=O)N3CC2,2.28,,,,,396.16,1,4,3,114.8082,74.66,2.88622
COC(=O)C=C(C)CCC=C(C)C,3.78,,,,,182.13,0,2,4,54.438,26.3,2.8521
ClCc1ccccc1.O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46,1.43,,,,,460.19,0,3,1,129.408,32.78,4.5179
CCCCCCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,2.36,,,,,1122.79,1,21,74,293.7778,204.83,5.792
OCC1OC(OC2(CO)OC(O)C(O)C2O)C(O)C(O)C1O,-3.31,,,,,328.1,8,11,4,63.7744,189.53,-5.4381
Cc1cc(C)c(NC(=O)CC(CC(=O)O)c2cccc3ccccc23)c(C(=O)N2CCC3(CCCC3)CC2)c1,5.21,,,,,526.28,2,3,7,154.143,86.71,6.84014
ClC(=Cn1cncn1)c1ccc(Cl)cc1Cl,2.45,,,,,272.96,0,3,2,66.504,30.71,3.7793
CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC,3.01,,,,,304.19,1,6,7,87.2932,69.04,3.14832
[Br-].[Br-].[H]C1([H])[n+]2ccccc2-c2cccc[n+]2C1([H])[H],-2.29737,,,,,341.94,0,0,0,52.268,7.76,-5.0498
C[Si](C)(C)N[Si](C)(C)C,4.16,,,,,161.11,1,1,2,49.8277,12.03,2.2458
Cc1ccc([N+](=O)[O-])cc1,2.37,0.2659,19.32,49.155876,,137.05,0,2,1,37.8334,43.14,1.90322
CN(C)c1ccc(N)cc1,1.41,,,,,136.1,1,2,1,45.1814,29.26,1.3348
C[N+](C)(C)CCCl,0.54,,,,,122.07,0,0,2,33.6194,0,0.9314
Cc1ccc(N(C)C)cc1,2.81,0.05498,20.38,51.852834,,135.1,0,1,1,45.506,3.24,2.06102
O=C(O)c1ccc(O)cc1,1.58,,,,,138.03,2,2,1,35.0661,57.53,1.0904
CC(=O)c1ccc(O)cc1,1.35,,,,,136.05,1,2,1,38.1113,37.3,1.5948
CC(=O)c1ccc(N)cc1,0.832603,,,,,135.07,1,2,1,40.8589,43.09,1.4714
C=CCOC(=O)C=CC(=O)OCC=C,1.46,,,,,196.07,0,4,6,51.452,52.6,1.001
CC(=O)c1ccc(Cl)cc1,2.3218,,,,,154.02,0,1,1,41.4565,17.07,2.5426
Cc1ccc(C(C)C)cc1,4.11,,,,,134.11,0,0,1,45.268,0,3.11842
CC1=CC=C(C(C)C)CC1,4.25,,,,,136.13,0,0,1,45.912,0,3.3089
CC1=CCC(C(C)C)=CC1,4.5,,,,,136.13,0,0,1,45.912,0,3.3089
CCCCP(CCCC)CCCC,6.5,,,,,202.19,0,0,9,66.245,0,4.8686
COC(=O)c1ccc(O)cc1,1.96,0.07056,107.5,273.51225,,152.05,1,3,1,39.4463,46.53,1.1788
CCCN(CCc1cccs1)C1CCc2c(O)cccc2C1,4.7,0.08,,,,315.17,1,3,6,93.8068,23.47,4.2657
COC(=O)c1ccc(C)cc1,2.7,,,,,150.07,0,2,1,42.5185,26.3,1.78162
CCC(C)c1ccc(O)cc1,3.08,0.0608,19.03,48.418029,,150.1,1,1,2,46.8128,20.23,2.9057
COC1(NC(=O)CSC(F)F)C(=O)N2C(C(=O)O)=C(CSc3nnnn3CCO)COC21,-0.49,0.64,,,,496.06,3,12,11,103.2193,169,-1.2906
O=[N+]([O-])c1cccc([N+](=O)[O-])c1,1.49,0.391,0,,,168.02,0,4,2,39.7508,86.28,1.503
O=C(Cl)c1cccc(C(=O)Cl)c1,2.29,,,,,201.96,0,2,2,46.809,34.14,2.4446
CC(C)N(C)C,1.3,,,,,87.1,0,1,1,28.823,3.24,0.9564
CC(C)c1cccc(C(C)C)c1,4.12,0.01237,7.788,19.8150084,,162.14,0,0,2,54.62,0,3.9334
COc1cc(N)c(Cl)cc1C(=O)NC1CN2CCC1CC2,1.44,,,,,309.12,2,4,3,82.8346,67.59,1.7548
O=Cc1cccc([N+](=O)[O-])c1,1.47,,,,,151.03,0,3,2,38.4839,60.21,1.4073
CCCCCC(C)OC(=O)COc1ccc(Cl)c2cccnc12,5.03,0.0028,,,,335.13,0,4,8,91.944,48.42,4.779
Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1,4.75,,,,,436,0,4,6,113.054,27.05,7.0161
COc1ccc([N+](=O)[O-])cc1N,1.47,0.3359,12.03,30.607929,,168.05,1,4,2,44.0608,78.39,1.1856
Nc1cc([N+](=O)[O-])ccc1O,1.26,,,,,154.04,2,4,1,39.1736,89.39,0.8826
Nc1ccc([N+](=O)[O-])cc1N,0.88,,,,,153.05,2,4,1,41.9212,95.18,0.7592
Cc1ccc([N+](=O)[O-])cc1N,1.87,,22.4,56.99232,,152.06,1,3,1,42.2458,69.16,1.48542
O=[N+]([O-])c1ccc(Cl)c(Cl)c1,3.12,1.21E-07,387,984.6441,,190.95,0,2,1,43.1164,43.14,2.9016
CCOP(=O)(CCP(=O)(OCC)OCC)OCC,2.67889,,,,,302.1,0,6,11,71.451,71.06,3.5186
Cc1cc([N+](=O)[O-])ccc1N,1.68,,,,,152.06,1,3,1,42.2458,69.16,1.48542
Cc1ccc([N+](=O)[O-])cc1C,2.91,,454,1155.1122,,151.06,0,2,1,42.5704,43.14,2.21164
O=C(O)c1ccc(O)c(O)c1,0.86,,,,,154.03,3,3,1,36.7309,77.76,0.796
C=C(C)C1CC=C(C)C(O)C1,3.12,,,,,152.12,1,1,1,47.3018,20.23,2.2797
CCOC(=O)OC(C)OC1=C(C(=O)Nc2ccccn2)N(C)S(=O)(=O)c2ccccc21,1.91,,,,,447.11,1,8,6,109.8315,124.13,2.5587
Cc1ccc2nc(C(=O)O)[nH]c2c1,0.68,,9.77,24.857811,,176.06,2,2,1,47.79,65.98,1.56952
CNCC(=O)c1ccc(O)c(O)c1,0.25,,,,,181.07,3,4,3,48.0288,69.56,0.4999
CC[Ge](Cl)(CC)CC,5.1,,,,,196.01,0,0,3,43.05,0,3.2304
CCC(C)(C)OC,1.73,0.8097,10.6,26.96958,,102.1,0,1,2,31.379,9.23,1.8214
CCc1ccc(C(=O)C(C)CN2CCCC2)cc1,3.67,,,,,245.18,0,2,5,74.9885,20.31,3.1636
C[Sn](Cl)(Cl)Cl,4.02,,,,,239.83,0,0,0,29.177,0,2.2715
Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,2.8,,4.434,11.2814262,,205.96,1,3,1,47.5288,69.16,2.4838
O.O=C(O)c1cc(O)c2c(c1)O[Bi]O2,2.47,0.1,,,3.785642935,395,2,4,1,45.6899,107.49,-0.4289
Cc1cc(-c2ccc(N=Nc3cc(S(=O)(=O)[O-])c4ccccc4c3N)c(C)c2)ccc1N=Nc1cc(S(=O)(=O)[O-])c2ccccc2c1N.[Na+].[Na+],3.63,,,,,724.12,2,12,7,182.3512,215.88,2.08824
CN(C)C1C(=O)C(C(=O)NCNC(CCCCN)C(=O)O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12,-0.69,,,,,602.26,7,12,10,148.5055,236.66,-1.7078
CCSC(C)CC1CC(=O)C(=C(CC)NOCC=CCl)C(=O)C1,4.33,,,,,359.13,1,5,9,96.3467,55.4,4.0041
CN(C)c1cccc(O)c1,1.56,0.242,0,,,137.08,1,2,1,42.4338,23.47,1.4582
CC(C)Cn1cnc2c(N)nc3ccccc3c21,2.87,,,,,240.14,1,4,2,74.2844,56.73,2.8227
S=C(S)N1CCNCC1,0.48,,,,,162.03,2,2,0,46.0267,15.27,0.1063
Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1,1.61,0.01727,7.521,19.1356803,,325.04,1,6,3,72.6855,89.25,1.51172
NC(=O)c1cnccn1,-0.6,0.9,,,,123.04,1,3,1,30.5499,68.87,-0.4245
COCC1CCC(CO)CC1,2.00253,,,,,158.13,1,2,3,44.4098,29.46,1.4315
O=[N+]([O-])c1ccccc1,1.85,0.3844,8.168,20.7818424,,123.03,0,2,1,33.0964,43.14,1.5948
O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,1.99,0.15,135,343.4805,,458.08,8,11,3,108.9209,197.37,2.2332
CCNc1cc2[o+]c3cc(NCC)c(C)cc3c(-c3ccccc3C(=O)OCC)c2cc1C,4.08,3.14E-07,0,,,443.23,2,4,7,137.3209,61.66,7.19124
NC(=O)c1cccnc1,-0.37,,,,,122.05,1,2,1,32.7549,55.98,0.1805
CCN1C=CN(C)C1C,0.77,,,,,126.12,0,2,1,38.745,6.48,1.0709
CCOP(=O)(SC(C)CC)N1CCSC1=O,1.68,0.4599,0,,,283.05,0,5,6,71.1365,46.61,3.8315
O=C(Cl)c1ccccc1,2.24,,,,,140,0,1,1,36.6255,17.07,2.0656
ClC(Cl)c1ccccc1,3.66,1.03E-07,,,,159.98,0,0,1,40.889,0,3.1628
CC(=O)c1ccccc1,1.58,0.326,0,,,120.06,0,1,1,36.4465,17.07,1.8892
C=C(C)c1ccccc1,3.48,,,,,118.08,0,0,1,41.15,0,2.7197
CC(C)c1ccccc1,3.66,,,,,120.09,0,0,1,40.531,0,2.81
O=C1CCC(C(=O)O)N1,-2.08,,,,,129.04,2,2,1,28.8005,66.4,-0.6504
CCN(CC)CCOc1ccc(Cc2ccccc2)cc1,3.43,,,,,283.19,0,2,8,88.973,12.47,3.998
CC(C)(C)c1ccc(C(=O)O)cc1,3.85,,,,,178.1,1,1,1,52.1013,37.3,2.6823
CC1COc2ccccc2N1C(=O)C(Cl)Cl,2.7,,,,,259.02,0,2,1,64.379,29.54,2.6042
O=[N+]([O-])c1ccc([As](=O)(O)O)cc1,1.42,,,,,246.95,2,3,2,43.6085,100.67,-0.8442
CCc1ccc(S(=O)(=O)O)cc1,1.11,,,,,186.04,1,2,2,45.6346,54.37,1.4957
O=S(=O)(O)c1ccc(Cl)cc1,1.27,,,,,191.96,1,2,1,41.2666,54.37,1.5867
NS(=O)(=O)c1ccc(Cl)cc1,1.15092,,,,,190.98,1,2,1,42.8252,60.16,0.9874
CC(C)COC(=O)OCN1C(=O)CN(CCN2CC(=O)N(COC(=O)OCC(C)C)C(=O)C2)CC1=O,1.72,,,,,514.23,0,12,11,120.862,152.3,-0.1386
Cc1ccc(S(=O)(=O)Cl)cc1,1.30868,,,,,189.99,0,2,1,44.2178,34.14,1.92252
CS(=O)(=O)c1ccc(Cl)cc1,1.06,,,,,189.99,0,2,1,44.5618,34.14,1.7435
FC(F)(F)c1ccc(Cl)cc1,3.66,,,,,180,0,0,0,36.454,0,3.3588
CC(C)(C)C1CCC(=O)CC1,2.92,,,,,154.14,0,1,0,46.42,17.07,2.7918
CCOc1ccc(Cc2nccc3cc(OCC)c(OCC)cc23)cc1OCC,4.56,,,,,395.21,0,5,10,115.667,49.81,5.4204
Cc1ccc(C(C)(C)C)cc1,5.17,,,,,148.13,0,0,0,49.879,0,3.29252
Nc1ccc([As](=O)(O)O)cc1,0.61,,,,,216.97,3,2,1,41.3665,83.55,-1.1702
O=[N+]([O-])c1cccc(C(F)(F)F)c1,2.62,,,,,191.02,0,2,1,38.0984,43.14,2.6136
Nc1cc(S(=O)(=O)O)ccc1S(=O)(=O)O,-0.63,,,,,252.97,3,5,2,50.4836,134.76,-0.2378
Nc1cc(S(=O)(=O)O)ccc1O,-2.31,,,,,189.01,3,4,1,42.3338,100.62,0.2211
Clc1cccc(SC2CCNCC2)n1,3.18,,,,,228.05,1,3,2,60.9957,24.92,2.5791
O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,3.64,,,,,374.2,2,2,7,113.672,56.33,4.9781
CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,3.03,0.095,4.5,11.44935,9.922346851,372.28,2,2,1,106.8424,58.2,3.8145
CC(C)(C)c1ccc(O)c(O)c1,2.95,,,,,166.1,2,2,0,48.4716,40.46,2.3953
c1cc2c(c(N3CCNCC3)c1)OCCO2,0.99,,,,,220.12,1,4,1,62.5147,33.73,0.8674
Cc1cc(C)cc(C(C)(C)C)c1,4.48598,,,,,162.14,0,0,0,54.616,0,3.60094
Oc1cccc(C(F)(F)F)c1,2.94825,,,,,162.03,1,1,0,33.1088,20.23,2.411
Nc1cccc(C(F)(F)F)c1,2.28,,,,,161.05,1,1,0,35.8564,26.02,2.2876
FC(F)(F)c1cccc(Cl)c1,3.69,,,,,180,0,0,0,36.454,0,3.3588
O=C(C1CCCCC1)N1CC(=O)N2CCCc3ccccc3C2C1,1.67,,,,,326.2,0,2,1,92.372,40.62,2.925
CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.O=C(O)C=CC(=O)O,0.673397,,,,,434.08,2,4,7,107.8046,90.73,3.6395
Cc1ccc2[nH]c3cc4c(=O)c5cc(C)ccc5[nH]c4cc3c(=O)c2c1,4.11568,,,,,340.12,2,2,0,107.1814,65.72,4.29284
CCC(C=O)CC,1.7,,,,,100.09,0,1,3,30.136,17.07,1.6215
CCC(CC)CO,1.65,,,,,102.1,1,1,3,31.1578,20.23,1.4149
CCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C,6.27818,,,,,356.24,1,3,4,102.1288,46.53,5.3503
C=C(C)C(=O)OCCOC(=O)C(=C)C,1.51,,,,,198.09,0,4,5,51.546,52.6,1.225
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)=O)=CCC32)C1,4.02,,,,,356.24,0,3,2,101.404,43.37,5.0062
CC(C)=CCCC(C)CCOC(=O)C(C)C,5.32,,,,,226.19,0,2,7,68.243,26.3,3.9582
CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C,4.75,,13.25,33.711975,,401.05,0,5,5,88.429,47.03,5.2429
C=C(C)C(=O)OCCCC,2.88,,,,,142.1,0,2,4,40.681,26.3,1.9058
C=C(C)C(=O)OCC(C)C,2.66,,,,,142.1,0,2,3,40.611,26.3,1.7617
CC(C)COC(=O)C(C)C,2.74,,,,,144.12,0,2,3,40.635,26.3,1.8416
OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cc(Cl)cc12)C1CCCCN1,3.77,0.32,32.29,82.155447,,412.08,2,3,2,87.3585,45.15,5.1013
CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1,1.59,0.01566,1.079,2.7452997,,410.1,3,10,7,97.6644,161.5,0.609
CCN(CC)C(=S)SSC(=S)N(CC)CC,3.88,0.08601,28.46,72.410778,,296.05,0,4,4,86.22,6.48,3.6212
CN(C)C(=S)SC(=S)N(C)C,0.94,0.6276,18.06,45.950058,,208.02,0,3,0,60.161,6.48,1.4126
CC(C)C(=O)OC(=O)C(C)C,1.64,,,,,158.09,0,3,2,40.775,43.37,1.3682
CCc1cc(S(=O)(=O)O)c2cc(C(C)C)cccc1-2,3.67,,,,,278.1,1,2,3,76.3456,54.37,3.7239
CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1,2.68,,6.61,16.817823,,340.2,0,3,0,94.673,43.37,4.3701
C=C(CC(=O)O)C(=O)O,-0.26,,,,,130.03,2,2,3,29.0286,74.6,0.1019
C=C(C)C(=O)OCC,1.94,,,,,114.07,0,2,2,31.447,26.3,1.1256
CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CC)c1O,2.63,,,,,340.16,2,4,6,91.649,61.8,2.8307
CCCC(C)C(=O)O,1.8,,,,,116.08,1,1,3,31.7078,37.3,1.5072
NC(=O)NC1NC(=O)NC1=O,-1.36,,,,,158.04,4,3,1,33.1815,113.32,-2.1798
Cc1cc(N=Nc2ccccc2C)ccc1N,3.78,0.00696,6.89,17.530227,,225.13,1,3,2,70.9464,50.74,4.30104
C=CCc1ccc(O)c(OC)c1,2.27,0.1922,103.6,263.58948,,164.08,1,2,3,48.5598,29.46,2.1293
COc1cc([N+](=O)[O-])ccc1N,1.54,,,,,168.05,1,4,2,44.0608,78.39,1.1856
Nc1nc(C(=CCC(=O)O)C(=O)NC2C(=O)N3C(C(=O)O)=CCSC23)cs1,-0.78,,,,,410.04,4,8,6,97.4977,162.92,-0.0482
CCCN1CCCC2Cc3nc(N)ncc3CC21,2.28,,,,,246.18,1,4,2,72.2284,55.04,1.648
CC(=O)Nc1cc([As](=O)(O)O)ccc1O,0.27,,,,,274.98,4,3,2,52.9226,106.86,-1.0884
C=C(C)C1CC=C(C)C(OC(C)=O)C1,3.5,,,,,194.13,0,2,2,56.849,26.3,2.8505
CCOC(=O)C1C(C=C(C)C)C1(C)C,4.00758,,,,,196.15,0,2,3,56.825,26.3,2.7879
Cc1ccccc1NC(=N)Nc1ccccc1C,2.76,,,,,239.14,3,1,2,77.3301,47.91,3.76221
CC(=O)CC(=O)Nc1ccc(C)cc1C,1.02,,,,,205.11,1,2,3,59.8437,46.17,2.22104
COc1ccc(C(=O)Nc2ccccc2)cc1[N+](=O)[O-],3.13,,,,,272.08,1,4,4,74.0436,81.47,2.8557
Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,4.36,0.000941,21.85,55.592955,,441.16,2,6,5,120.2305,84.86,4.37426
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)OC(C)C,3.21,,,,,326.11,0,7,6,80.7018,121.81,3.9403
COC1OC(CO)C(O)C(O)C1O,-2.12,,,,,194.08,4,6,2,40.7762,99.38,-2.5673
Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O,4.02,,,,,285.96,2,3,2,70.3566,40.46,4.5558
CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,0.26,0.72,,,0.066091954,339.1,1,8,3,71.6042,115.54,-0.3954
Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,4.26,0.0045,13.2,33.58476,,268.01,2,2,2,69.0396,40.46,3.9954
OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1,3.69,,,,,309.21,1,2,6,95.4078,23.47,4.1886
CCOP(=S)(OCC)Oc1ccc(Cl)cc1Cl,5.14,,,,,313.97,0,4,6,74.627,27.69,4.6697
O=S(=O)(Oc1ccc(Cl)cc1Cl)c1ccccc1,4.23,,,,,301.96,0,3,3,70.7178,43.37,3.7611
S=C(SSSSSSC(=S)N1CCCCC1)N1CCCCC1,4.48,,,,,447.94,0,8,5,121.59,6.48,6.5022
O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,2.17,,,,,201.98,0,4,2,44.7608,86.28,2.1564
Cc1ccc(C(=O)O)cc1[N+](=O)[O-],2.35,,,,,181.04,1,3,2,44.7927,80.44,1.60142
COc1ccc(N)c([N+](=O)[O-])c1,1.94,,,,,168.05,1,4,2,44.0608,78.39,1.1856
CC1=NC(=O)C(CCN(C(C)C)C(C)C)(c2ccccc2)C2CCCCN12,,0.7,,,5.045286299,369.28,0,3,6,112.176,35.91,4.2464
Nc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,0.93,,,,,199.02,2,6,2,45.828,132.53,0.7908
CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2,2.97,,,,,300.17,0,3,0,83.006,43.37,3.5899
CC(=O)c1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,2.44,0.25,,,,324.11,2,4,4,82.1727,92.34,2.2098
CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CCS(=O)C3)SC12,-0.16,0.9,,,,349.01,2,6,4,81.93,94.91,0.4064
OC(C#CCN1CCCC1)(c1ccccc1)c1ccccc1,2.96,,,,,291.16,1,2,3,89.3328,23.47,3.0217
CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21,4.72,,,,,291.06,1,1,2,81.1647,12.03,4.7895
CCC(Cc1c(I)cc(I)c(O)c1I)C(=O)O,3.8,,,,,571.78,2,2,4,91.3786,57.53,3.8593
CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O,3.6,,,,,570.8,2,2,4,94.1262,63.32,3.7359
CCCCCCCCCCCC(CC1OC(=O)C1CCCCCC)OC(=O)C(CC(C)C)NC=O,5.9,,,,,495.39,1,5,23,140.9127,81.7,6.8819
O=C(O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,-3.07,,,,,358.11,9,11,8,71.3822,217.6,-5.6689
CC(C)N(CCO)C(C)C,1.67,,,,,145.15,1,2,4,44.0638,23.47,1.0975
CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,5.19,0.144,2.52,6.411636,,206.17,1,1,0,65.5068,20.23,3.9872
CN(C(=O)Cc1ccccc1)C1CCC2(CCCO2)CC1N1CCCC1,3.75,,,,,356.25,0,3,4,103.067,32.78,3.2536
CCc1ccc(O)c(C(C)(C)C)c1,3.81,0.0454,102,259.5186,,178.14,1,1,1,56.1848,20.23,3.2521
Cc1cc(O)c(C(C)(C)C)cc1Sc1cc(C(C)(C)C)c(O)cc1C,6.69,,,,,358.2,2,3,2,107.2106,40.46,6.46084
Cc1cc(Br)ccc1NC(=O)CCl,2.21,,,,,260.96,1,1,2,58.2287,29.1,2.93482
O=[N+]([O-])c1cccc(S(=O)(=O)NCCNS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1,1.27,,,,,430.03,2,8,9,96.5698,178.62,0.7598
CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,4.9,,,,,288.25,1,1,1,86.9438,20.23,5.0903
CCOC(=O)CC(=O)c1cc(F)c(Cl)nc1Cl,1.97,,,,,278.99,0,4,4,59.7955,56.26,2.6634
O=C(N=NCc1ccc([N+](=O)[O-])o1)c1ccc(O)cc1,1.09,,,,,275.05,1,6,4,66.3597,118.3,2.686
Nc1nccs1,0.38,,,,,100.01,1,3,0,26.5264,38.91,0.7253
O=C1OCCO1,-0.75,,,,,88.02,0,3,0,17.3,35.53,0.1532
CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1,6.37,,63.93,162.657099,,364.14,0,4,3,103.206,34.89,5.2415
O=C1CCCO1,-0.64,,,,,86.04,0,2,0,20.193,26.3,0.3234
S=C1NCCN1,-0.66,,,,,102.03,2,1,0,28.6034,24.06,-0.5359
CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C,3.17,,,,,279.18,0,4,6,80.626,38.77,2.98412
OC1CCCC1,0.89,,,,,86.07,1,1,0,24.4748,20.23,0.9213
CC1CCCC1,3.37,,,,,84.09,0,0,0,27.632,0,2.1965
COC(=O)CCl,0.152287,,,,,108,0,2,1,22.736,26.3,0.3982
O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1,1.49,,,,,286.05,1,2,1,78.2291,55.17,2.6398
C=CC(=O)OC,0.8,,,,,86.04,0,2,1,22.213,26.3,0.3454
COC(=O)CBr,0.896481,,,,,151.95,0,2,1,25.81,26.3,0.5543
CCOc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,0.75,,,,,294.08,2,6,5,74.8639,107.2,1.2583
CNC(=O)NC,-0.49,,,,,88.06,2,1,0,23.5154,41.13,-0.4548
CCC(C)=NO,0.63,,,,,87.07,1,2,1,25.1865,32.59,1.2465
OCC(O)CS,-1.3,,,,,108.02,3,3,2,26.9456,40.46,-0.7306
CC(=O)C(O)O,-0.720713,,,,,90.03,2,3,1,18.9066,57.53,-1.1139
CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1,2.07,0.3269,34.62,88.083666,,288.12,0,6,7,72.3445,70.54,3.46832
OCC(O)CCl,-0.37,,,,,110.01,2,2,2,23.8126,40.46,-0.4216
OC(CCl)CCl,0.77,,,,,127.98,1,1,2,27.4468,20.23,0.8249
CCC(=O)CC,0.91,,,,,86.07,0,1,2,25.589,17.07,1.3755
ClC=C(Cl)CCl,1.66644,,,,,143.93,0,0,1,30.509,0,2.5442
ClCC(Cl)CCl,2.27,,,,,145.95,0,0,2,31.081,0,2.0714
CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C,3.54,,22.64,57.602952,,318.12,0,6,6,83.492,53.47,3.8389
CCC(C)C=O,1.03,,,,,86.07,0,1,2,25.519,17.07,1.2314
CCC(C)CC,3.60016,,,,,86.11,0,0,2,29.746,0,2.4425
OCC(Br)CBr,2.01,,,,,215.88,1,1,2,33.5948,20.23,1.1371
COc1ccc(C2Sc3cc(Cl)ccc3N(CCN(C)C)C(=O)C2OC(C)=O)cc1,,0.1,,,,448.12,0,6,6,119.505,59.08,4.0219
c1ccc(B(c2ccccc2)c2ccccc2)cc1,4.69,,,,,242.13,0,0,3,83.982,0,2.2028
CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)N(C)C)C3)C(C)C12,0.73,0.87,,,1.91784688,383.15,3,6,5,96.1113,110.18,-0.308
NCCCC(N)(C(=O)O)C(F)F,-0.28,,,,,182.09,3,3,5,38.8466,89.34,-0.2275
CC1OC(=O)C(C)OC1=O,-0.74,,,,,144.04,0,4,0,31.108,52.6,-0.1366
CCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],-0.919524,,,,,283.21,0,0,9,80.4974,0,1.6275
C=CC(=O)N1CN(C(=O)C=C)CN(C(=O)C=C)C1,-0.490664,,,,,249.11,0,3,3,65.73,60.93,-0.0837
Clc1cc(Cl)c(Cl)cc1Cl,4.62,0.000993,8.842,22.4967006,,213.89,0,0,0,46.482,0,4.3002
Cc1cc(C)c(C)cc1C,4,,,,,134.11,0,0,0,45.39,0,2.92028
O=C(OCCO)c1ccc(C(=O)OCCO)cc1,0.821336,,,,,254.08,2,6,6,61.1786,93.06,-0.0152
CCOC(=O)C(=O)OCC,0.56,,,,,146.06,0,4,2,33.266,52.6,0.1126
Oc1ccc(Cl)c(O)c1,1.79586,,,,,144,2,2,0,34.7816,40.46,1.7512
Cc1ccc(C)c(O)c1,2.33,,33.8,85.99734,,122.07,1,1,0,37.5808,20.23,2.00904
Nc1cc(Cl)ccc1O,1.81,,,,,143.01,2,2,0,37.5292,46.25,1.6278
O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1,2.03,,,,,401.15,0,7,6,104.5833,86.71,1.2235
Cc1ccc(O)c(N)c1,1.16,,,,,123.07,2,2,0,37.2562,46.25,1.28282
Nc1ccc(Cl)cc1N,1.28,0.373,31.6,80.39988,,142.03,2,2,0,40.2768,52.04,1.5044
Nc1cc(Cl)ccc1Cl,2.75,,,,,160.98,1,1,0,40.8744,26.02,2.5756
Cc1ccc(N)cc1N,0.14,,0,,,122.08,2,2,0,40.0038,52.04,1.15942
COc1ccc2c(c1)C1CC1(C(=O)N1C3CCC1CN(C)C3)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21,,0.01,,,,659.31,1,7,6,180.769,104.19,4.6931
Cc1ccc(Cl)cc1N,2.04,,,,,141.03,1,1,0,40.6014,26.02,2.23062
Cc1ccc(C)c(N)c1,1.83,,,,,121.09,1,1,0,40.3284,26.02,1.88564
Oc1ccc(Cl)c(Cl)c1,3.33,,,,,161.96,1,1,0,38.1268,20.23,2.699
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1,-0.53,,,,,272.05,2,6,3,62.3622,109.93,-0.8694
Nc1ccc(Cl)c(Cl)c1,2.69,,,,,160.98,1,1,0,40.8744,26.02,2.5756
O=C1c2ccccc2C(=O)C1c1ccc(F)cc1,3.49,,,,,240.06,0,2,1,64.244,34.14,2.9885
CN(C)C(=O)C(c1ccccc1)c1ccccc1,2.81,0.301,0,,,239.13,0,1,3,73.421,20.31,2.9067
Cc1ccc(N)cc1Cl,1.93,0.145,65.3,166.14279,,141.03,1,1,0,40.6014,26.02,2.23062
Cc1ccc(Cl)cc1Cl,4.24,,,,,159.98,0,0,0,41.199,0,3.30182
CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,4.2,0.000907,16.86,42.896898,,321.14,0,4,7,92.78,40.58,4.7202
O=C(O)CO.[NH2-].[NH2-].[Pt+2],-0.97,0.84,,,,303.02,2,2,1,25.2904,124.53,0.495
Cc1cc(O)ccc1O,0.91,,,,,124.05,2,2,0,34.5086,40.46,1.40622
Cc1cc(N)ccc1N,0.340672,,,,,122.08,2,2,0,40.0038,52.04,1.15942
Cc1ccc(O)cc1C,2.23,,,,,122.07,1,1,0,37.5808,20.23,2.00904
Cc1ccc(N)cc1C,1.84,,,,,121.09,1,1,0,40.3284,26.02,1.88564
Cc1ccc(C)c(C)c1,3.63,0.1556,9.32,23.712876,,120.09,0,0,0,40.653,0,2.61186
COc1ccccc1OCC(O)CN1CCN(CC(=O)Nc2c(C)cccc2C)CC1,3.12,0.38,,,20.29449966,427.25,2,6,9,121.9215,74.27,2.30804
CNC(=O)c1ccc(N2C(=S)N(c3cnc(C#N)c(C(F)(F)F)c3)C(=O)C23CCC3)cc1F,3.46,0.04,,,2.727624358,477.09,1,5,3,112.8892,89.33,3.53158
CCCNC(C)(C)COC(=O)c1ccccc1,2.57,,,,,235.16,1,3,6,69.0972,38.33,2.6216
Oc1ccccc1Cl,2.15,,,,,128,1,1,0,33.1168,20.23,2.0456
Oc1ccccc1Br,2.35,,,,,171.95,1,1,0,35.8068,20.23,2.1547
Nc1ccccc1O,0.62,,,,,109.05,2,2,0,32.5192,46.25,0.9744
Nc1ccccc1Cl,1.9,,,,,127.02,1,1,0,35.8644,26.02,1.9222
Clc1ccccc1Cl,3.43,,,,,145.97,0,0,0,36.462,0,2.9934
Cc1ccccc1Cl,3.42,,,,,126.02,0,0,0,36.189,0,2.64842
Cc1ccccc1O,1.95,0.38,27.48,69.917364,,108.06,1,1,0,32.8438,20.23,1.70062
Cc1ccccc1C,3.12,,,,,106.08,0,0,0,35.916,0,2.30344
Cc1ccccc1Br,3.52,,,,,169.97,0,0,0,38.879,0,2.75752
CC(=NO)C(C)=NO,-0.56,,,,,116.06,2,4,1,29.791,65.18,0.6866
CNC(=O)C(c1ccccc1)c1ccccc1,2.05,,,,,225.12,1,1,3,68.7937,29.1,2.5645
CC(O)C1C(=O)N2C(C(=O)O)=C(SCCOC(N)=O)SC12,0.2,0.35,,,,334.03,3,7,6,76.051,130.16,-0.0193
O=C(O)C1CC(C2CCCCC2)CN1C(=O)CP(=O)(O)CCCCc1ccccc1,3.02,0.006,,,,435.22,2,3,9,116.7581,94.91,4.1617
CCCCCCCCC=CCCCCCCCC1=NCCN1CCO,5.33,,,,,350.33,1,3,17,110.4128,35.83,5.7303
c1ccc2sc(SNC3CCCCC3)nc2c1,4.01,,,,,264.08,1,4,3,75.4857,24.92,4.2257
c1ccc2sc(SSN3CCOCC3)nc2c1,2.53,,,,,284.01,0,6,3,75.46,25.36,3.2838
CC(C)(C)NSc1nc2ccccc2s1,4.67,,,,,238.06,1,4,2,68.3657,24.92,3.6915
CCN(CC)CCOc1ccc2nc(N(C)C)sc2c1,1.53,,,,,293.16,0,5,7,87.23,28.6,3.0829
CCOC(=O)C1CC(=O)C(C(=O)C2CC2)C(=O)C1,1.6,0.137,3.82,9.719226,,252.1,0,5,4,60.592,77.51,0.693
O=C(NCN1CCOCC1)c1cnccn1,0.12,,,,,222.11,1,5,3,56.7572,67.35,-0.5039
O=c1[nH]c2cc(Cl)ccc2o1,1.41,,10.96,27.885528,,168.99,1,2,0,41.8447,46,1.7745
CC(C)Oc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1,2.56589,,,,,292.08,1,4,4,75.7646,63.6,3.0122
O=C1C(=O)c2ccccc2C(O)=C1C1CCC(c2ccc(Cl)cc2)CC1,5.11,0.001,,,51.96023912,366.1,1,3,2,101.4793,54.37,5.3485
c1ccc2scnc2c1,2.01,,18.9,48.08727,,135.01,0,2,0,39.62,12.89,2.2963
CCCC(NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21)C(=O)O,-1.16,0.16,,,,340.2,3,4,7,87.5623,106.94,1.4621
c1ccc2[nH]nnc2c1,1.44,0.287,0,,,119.05,1,2,0,33.8887,41.57,0.9579
C1=Cc2ccccc2C1,2.92,,,,,116.06,0,0,0,39.18,0,2.2559
COc1nn(CSP(=S)(OC)OC)c(=O)s1,2.2,0.2685,3.924,9.9838332,,301.96,0,9,6,68.82,62.58,1.5214
COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1,1.33187,,,,,247.02,0,6,5,55.3489,87.9,2.3745
ClCc1ccc(Cl)cc1Cl,3.82,,,,,193.95,0,0,1,46.019,0,3.7322
Clc1ccc2[nH]nnc2c1,1.53,,,,,153.01,1,2,0,38.8987,41.57,1.6113
CCCC(O)C(CC)CO,1.48,,,,,146.13,2,2,5,41.7816,40.46,1.1659
CC(CN=Cc1ccccc1O)N=Cc1ccccc1O,3.07,,59.17,150.546231,,282.14,2,4,5,85.7306,65.18,3.0243
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CC2(CC1C(=O)O)SCCS2,2.21,,,,,466.16,2,7,9,123.1825,95.94,2.3908
Cc1cc(Cl)ccc1OCCCC(=O)O,3.31,,,,,228.06,1,2,5,58.5538,46.53,2.89202
CCCCOC(=O)COc1ccc(Cl)cc1Cl,4.01,,,,,276.03,0,3,6,67.824,35.53,3.7155
COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,0.73,,,,,347.18,0,5,4,92.7365,62.32,0.3118
COC(=O)C1=C(C)N=C(COC(N)=O)C(C(=O)OC(C)C)C1c1cccc(Cl)c1Cl,2.66,,,,,456.09,1,7,6,111.6074,117.28,3.6417
O=C(c1ccccc1)C1(O)CCCCC1,2.81,,,,,204.12,1,2,2,58.8073,37.3,2.5645
CCOc1ccccc1O,1.68,,,,,138.07,1,2,2,39.2758,29.46,1.7909
O=C1CCCCCCCCCCCN1,2.92,,,,,197.18,1,1,0,59.1797,29.1,3.0172
CCOP(=O)(N=C1SCCS1)OCC,1.76,,,,,255.02,0,5,5,63.2095,47.89,3.0035
CCOc1ccccc1N,1.21,,,,,137.08,1,2,2,42.0234,35.25,1.6675
ON=Cc1ccccc1O,1.20883,,,,,137.05,2,3,1,37.4873,52.82,1.2003
O=C(C=CC=Cc1ccc2c(c1)OCO2)N1CCCCC1,2.72,,,,,285.14,0,3,3,81.17,38.77,2.9972
C=CCc1ccc2c(c1)OCO2,2.06,0.01789,14.12,35.925516,,162.07,0,2,2,46.466,18.46,2.1438
CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1,3.6,0.01,2.7,6.86961,,337.08,0,4,3,94.6778,60.17,4.4416
CC1(C)Oc2ccc(C#N)cc2C(N2CCCC2=O)C1O,2.31,,,,,286.13,1,4,1,75.5588,73.56,1.75368
O=[N+]([O-])c1ccc2[nH]cnc2c1,1.5,,,,,163.04,1,3,1,42.7481,71.82,1.4711
CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,3.81,,,,,351.18,2,2,3,103.0825,66.4,4.9861
O=C(OCCc1ccccc1)c1ccccc1,4.01,,,,,226.1,0,2,4,66.8705,26.3,3.0861
CC(C)CCOC(=O)c1ccccc1,4.14,,,,,192.12,0,2,4,56.1795,26.3,2.8895
CCOc1ccc2nc(N)sc2c1,1.52,,12.02,30.582486,,194.05,1,4,2,55.2014,48.14,2.2772
O=C(OCc1ccccc1)c1cccnc1,2.4,,,,,213.08,0,3,3,59.7985,39.19,2.4386
Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,2.42,,3,7.6329,,410.17,1,8,3,100.7414,89.63,1.8128
CCOP(=S)(CC)Sc1ccccc1,3.94,,,,,246.03,0,3,5,68.751,9.23,4.1446
COc1ccc(C=CC(=O)O)cc1,2.67,,,,,178.06,1,2,3,49.6638,46.53,1.793
CC1=NC(=O)C(C#N)C(NCc2cccnc2)=N1,0.46,0.05,,,,241.1,1,5,2,65.7307,90.5,0.66808
S=C(SSC(=S)N1CCCCC1)N1CCCCC1,3.02,,,,,320.05,0,4,0,91.226,6.48,3.9094
CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1,2.9,0.1086,1.538,3.9131334,,291.11,1,4,5,77.2588,50.94,2.8654
O=C(OOC(=O)c1ccccc1)c1ccccc1,3.46,,,,,242.06,0,4,2,63.715,52.6,2.6154
CN(N=O)c1ccc([N+](=O)[O-])cc1,1.27,,,,,181.05,0,4,3,47.2944,75.81,1.7124
CCCCNP(N)(N)=S,1.9,,,,,167.06,3,1,4,45.5705,64.07,0.518
CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,3.6,,22.62,57.552066,,402.3,0,6,19,110.168,71.06,4.5388
CCCCOC(=O)c1ccc(O)cc1,3.56,0.04157,39.3,99.99099,,194.09,1,3,4,53.2973,46.53,2.3491
CCCCOC(=O)c1ccc(N)cc1,2.87,,,,,193.11,1,3,4,56.0449,52.32,2.2257
CCOc1ccc(C(=O)OCCN(CC)CC)cc1,3.41,,,,,265.17,0,4,8,75.6815,38.77,2.5839
CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,2.27,0.03,,,,276.03,2,3,4,65.4632,75.27,1.7379
CCc1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,1.01,,,,,284.04,2,6,4,70.9499,97.97,1.4835
CC(=O)c1cccc2ccccc12,3.05533,,,,,170.07,0,1,1,53.9525,17.07,3.0424
O=C(OCc1ccccc1)c1ccc(O)cc1,3.56,0.00674,633,1610.5419,,228.08,1,3,3,63.6683,46.53,2.7492
O=C1C=CC(=O)N1c1ccccc1,1.09,,,,,173.05,0,2,1,48.075,37.38,1.116
N#CCC(C1CCCC1)n1cc(-c2ncnc3[nH]ccc23)cn1,2.48,0.03,,,61.24530618,306.16,1,5,4,86.3347,83.18,3.46638
COCCOCC(OC)OC,-0.13,,,,,164.1,0,4,7,40.501,36.92,0.2683
CC12CCC3c4ccc(O)cc4CCC3C1CC(F)C2O,3.56,0.05,,,,290.17,2,2,0,79.0096,40.46,3.5572
CC(C)COC(=O)c1ccc(N)cc1,2.77,,,,,193.11,1,3,3,55.9749,52.32,2.0816
CCCOC(=O)c1ccc(O)cc1,3.04,0.07639,38,96.6834,,180.08,1,3,3,48.6803,46.53,1.959
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1,1.89,,10.37,26.384391,,419.09,2,7,6,91.2742,123.17,2.19392
Oc1ccc(C2COc3cc(O)ccc3C2)cc1,3.13473,,,,,242.09,2,3,1,68.1536,49.69,2.8165
CCOc1ccc(N=Nc2ccc(N)cc2N)cc1,2.77,,,,,256.13,2,5,4,77.0538,85.99,3.6651
NC(=O)CCCCC1CCSS1,1.57,,,,,205.06,1,3,5,56.1164,43.09,2.1858
CCOCC(O)COc1ccc(NC(=O)CC[SH](C)C)cc1,1.88,,,,,329.17,3,4,10,93.3845,67.79,2.0522
CCOC(=O)CC(=O)c1ccccc1,1.87,,,,,192.08,0,3,4,52.0225,43.37,1.8225
CC(C)(C)c1ccc(C=O)cc1,2.81,,,,,162.1,0,1,1,50.5295,17.07,2.7966
O=C(Oc1ccccc1)c1ccccc1,3.59,,,,,198.07,0,2,2,57.8425,26.3,2.9058
O=C(OC(=O)c1ccccc1)c1ccccc1,2.26,,,,,226.06,0,3,2,62.63,43.37,2.6838
CC(C)OC(=O)c1ccccc1,3.17,,,,,164.08,0,2,2,46.9935,26.3,2.2518
CC(=O)OC(C)c1ccccc1,2.64,,,,,164.08,0,2,2,46.623,26.3,2.3107
CC(=O)CC(=O)c1ccccc1,1.57,,,,,162.07,0,2,3,46.0705,34.14,1.8484
CCOC(=O)c1ccccc1,2.64,,,,,150.07,0,2,2,42.3985,26.3,1.8633
Cn1c(=N)[nH]c2[nH]cnc2c1=O,-0.97,,,,,165.07,3,4,0,41.5401,90.32,-0.93083
CCOc1ccccc1C(N)=O,1.14,0.5,1.3,3.30759,,165.08,1,2,3,46.1289,52.32,1.1842
Nc1ncnc2c1ncn2C1OC(COP(=O)([O-])OP(=O)([O-])OP([O-])([O-])=S)C(O)C1O.[Li+].[Li+].[Li+].[Li+],-0.956226,,,,,547.01,3,18,8,93.279,273.38,-16.0246
CCCCCCCCC=CCCCCCCCC(=O)N(CCO)CCO,4.34,,,,,369.32,2,3,19,110.2036,60.77,4.8371
CC(C)(C)C(=O)c1ccccc1,3,,,,,162.1,0,1,1,50.2275,17.07,2.9154
CC(=O)OCC(=O)NCCCOc1cccc(CN2CCCCC2)c1,2.98,,,,,348.2,1,5,9,95.3247,67.87,2.1207
O=C(O)COc1cc(Cl)c(Cl)cc1Cl,3.31,0.0127,0,,,253.93,1,2,3,54.6028,46.53,3.1102
C1=CCOCc2cc(ccc2OCCN2CCCC2)Nc2nccc(n2)-c2cccc(c2)COC1,4.58,0.012,,,14.75336378,472.25,1,7,4,136.8137,68.74,4.9648
Cc1cc(Nc2ncnc3ccc(NC4=NC(C)(C)CO4)cc23)ccc1Oc1ccn2ncnc2c1,3.62,0.03,,,18.29106828,480.2,2,10,5,138.1494,110.85,5.09352
CC(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O,3.8,,,,,267.95,1,2,3,59.1978,46.53,3.4987
C=CCN(CC=C)C(=O)CCl,1.19878,,,,,173.06,0,1,5,47.694,20.31,1.4258
Cc1ccccc1NC(=N)NC(=N)N,1.04,,,,,191.12,5,2,1,57.5782,97.78,0.82476
CC(=O)CC(=O)Nc1ccccc1C,1.21,,,,,191.09,1,2,3,55.1067,46.17,1.91262
Cc1ccc(NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)nc1-c1cccc(C(=O)O)c1,4.75,3.20E-05,,,20.22971854,452.12,2,5,5,113.556,97.75,4.74702
C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1,3.05,0.03,,,0.988611851,440.2,1,7,5,126.7354,99.16,4.2173
Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1,4.64,0.08,,,15.79616919,524.26,3,8,10,147.4619,108.48,4.82362
COC(=O)c1cccnc1,0.83,,,,,137.05,0,3,1,35.5765,39.19,0.8682
Oc1c(Cl)c(Cl)cc(Cl)c1Cl,3.89,,,,,229.89,1,1,0,48.1468,20.23,4.0058
COC(=O)c1ccccc1,2.12,,,,,136.05,0,2,1,37.7815,26.3,1.4732
Cn1cnc2ncnc(N)c21,0.34,,,,,149.07,1,5,0,40.7164,69.62,-0.0545
OCC(O)c1ccccc1,0.84,,,,,138.07,2,2,2,38.4876,40.46,0.7123
CCC(=O)c1ccccc1,2.19,,,,,134.07,0,1,2,41.0635,17.07,2.2793
CCC(O)c1ccccc1,2.15,,,,,136.09,1,1,2,41.6928,20.23,2.13
CC(C=O)c1ccccc1,2.03,,,,,134.07,0,1,2,40.921,17.07,1.989
BrCC(Br)c1ccccc1,3.57,,,,,261.9,0,0,2,51.904,0,3.5175
COc1cc(C)ccc1O,1.48,,,,,138.07,1,2,1,39.3958,29.46,1.70922
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,3.03,0.005,3.816,9.7090488,53.61425299,490.22,3,5,7,128.5219,124.68,3.074
COc1ccc(CN=NC(=O)c2ccncc2)cc1OC,2.79,,,,,285.11,0,5,5,76.6735,73.14,2.8914
c1ccc2cc(Nc3ccc(Nc4ccc5ccccc5c4)cc3)ccc2c1,7.45,,,,,360.16,2,2,4,120.9034,24.06,7.4802
Oc1nc2ccccc2s1,1.76175,,,,,151.01,1,3,0,41.2848,33.12,2.0019
Nc1nc2ccccc2[nH]1,0.91,,,,,133.06,2,2,0,40.5061,54.7,1.1451
CN(C)CC(c1ccc(O)cc1)C1(O)CCCCC1,2.46,0.7,,,,263.19,2,3,4,77.4366,43.7,2.7326
COc1cccc(O)c1O,0.94,,,,,140.05,2,3,1,36.3236,49.69,1.1064
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)N1COP(=O)(O)O,2.09,0.05,,,,362.07,3,4,5,87.0378,116.17,1.5488
Oc1cc(Cl)cc(Cl)c1Cl,3.84,,,,,195.92,1,1,0,43.1368,20.23,3.3524
Oc1c(Cl)ccc(Cl)c1Cl,3.77,,,,,195.92,1,1,0,43.1368,20.23,3.3524
O=c1ccc2ccc(O)cc2o1,1.58,,49.5,125.94285,,162.03,1,3,0,44.1488,50.44,1.4986
CC1(C)C(=O)C(C)(C)C1=O,1.32,,,,,140.08,0,2,0,37.576,34.14,1.1906
CNC(C)Cc1ccccc1OC,1.91,,,,,179.13,1,2,4,55.2197,21.26,1.8456
CC=Cc1ccc(OC(C)=O)c(OC)c1,3.09975,,,,,206.09,0,3,3,59.011,35.53,2.6536
C=CCc1ccc(OC(C)=O)c(OC)c1,2.98091,,,,,206.09,0,3,4,58.204,35.53,2.349
O=NN1CCCCCC1,0.92,,,,,128.09,0,2,1,35.836,32.67,1.5438
COc1ccccc1NC(C)=O,0.673248,,,,,165.08,1,2,2,47.2977,38.33,1.6536
N#CC1(O)CCCCC1,0.04,,,,,125.08,1,2,0,33.6478,44.02,1.20518
CCOc1ccc2ccccc2c1,3.83046,,,,,172.09,0,1,2,55.117,9.23,3.2385
CC=Cc1ccc(OC)c(OC)c1,2.41,,,,,178.1,0,2,3,54.254,18.46,2.7369
C=CCc1ccc(OC)c(OC)c1,2.44,0.1416,26.56,67.576608,,178.1,0,2,4,53.447,18.46,2.4323
COc1ccccc1OCC(O)CO,1.39,,,,,198.09,2,4,5,51.5816,58.92,0.4272
CCc1nc(C)c[nH]1,0.68,,,,,110.08,1,1,1,32.7027,28.68,1.28052
Cc1cccc[n+]1[O-],1.11,,,,,109.05,0,1,0,30.139,26.94,0.62842
CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1,0.13,,,,,359.16,1,5,4,97.7233,65.78,2.3156
O=C1C=CCCC1,0.61,,,,,96.06,0,1,0,27.998,17.07,1.2956
O=NN1CCCC1,-0.19,,,,,100.06,0,2,1,26.602,32.67,0.7636
CCN(CC)c1ccc(N)cc1,1.75,,,,,164.13,1,2,3,54.4154,29.26,2.115
C=CC1CO1,0.37,,,,,70.04,0,1,1,19.937,12.53,0.5712
Nc1ccc2cc(S(=O)(=O)O)ccc2c1,-0.28,,,,,223.03,2,3,1,58.175,80.39,1.6687
CCOC(=O)COc1ccc2c(c1)CC(NCC(O)c1cccc(Cl)c1)CC2,3.81,,,,,403.16,2,5,8,108.7975,67.79,3.4624
NCCOCCOCCN,-0.44,,,,,148.12,2,4,7,39.7468,70.5,-1.063
CCCCCCC[N+](CC)(CC)CCCCc1ccc(Cl)cc1,5.96,,,,,338.26,0,0,13,104.2254,0,6.4897
c1ccc(-c2ccc(-c3ccccc3)cc2)cc1,6.03,,,,,230.11,0,0,2,77.314,0,5.0206
O=C(O)c1ccc(-c2ccccc2)cc1,3.74,,,,,198.07,1,1,2,58.8373,37.3,3.0518
CC(=O)c1ccc(-c2ccccc2)cc1,3.38,,,,,196.09,0,1,2,61.8825,17.07,3.5562
NCCOCCO,-1.1,,,,,105.08,2,3,4,26.9592,55.48,-1.046
CCCC=CCO,1.2,,,,,100.09,1,1,3,31.1338,20.23,1.335
Oc1ccc(-c2ccc(O)cc2)cc1,3.11,,,,,186.07,2,2,1,55.2076,40.46,2.7648
c1ccc2c(c1)Nc1ccccc1S2,4.15,0.0043,0,,,199.05,1,2,0,60.2897,12.03,3.8948
CC1C(c2ccccc2)N=C(O)N1C,1.8,,,,,190.11,1,2,1,56.4718,35.83,1.9756
N#Cc1ccc(C2CCc3cncn32)c(F)c1,2.11,0.6,,,,227.09,0,3,1,59.802,41.61,2.42948
O=C(Nc1ccccc1)c1cc2ccccc2cc1O,3.35754,,,,,263.09,2,2,2,80.008,49.33,3.7977
CCCCN(C)C,1.7,,,,,101.12,0,1,3,33.462,3.24,1.3481
O=P(O)(O)OCC(O)CO,-2.31,,,,,172.01,4,4,4,31.0887,107.22,-1.5511
O=C(O)c1cc2ccccc2cc1O,3.05,,,,,188.05,2,2,1,52.5721,57.53,2.2436
Oc1ccc(-c2ccccc2)cc1,3.2,,,,,170.07,1,1,1,53.5428,20.23,3.0592
O=C1CCC(C2CCCCC2)CC1,3.67,,,,,180.15,0,1,1,53.54,17.07,3.326
Brc1ccc(-c2ccccc2)cc1,4.96,,,,,231.99,0,0,1,59.578,0,4.1161
CC(Cl)=CCCl,1.72,,,,,123.98,0,0,1,30.33,0,2.3678
N#CCCN(CCO)c1ccccc1,1.07453,,,,,190.11,1,3,5,55.9708,47.26,1.39898
NCCOS(=O)(=O)O,-1.93,,,,,141.01,2,4,3,26.555,89.62,-1.2355
COc1ccc(C(=O)c2c(C)n(CCN3CCOCC3)c3ccccc23)cc1,2.69,,,,,378.19,0,5,6,110.3605,43.7,3.52152
CC(C)OS(C)(=O)=O,0.92,,,,,138.04,0,3,2,31.0648,43.37,0.371
CCN(Cc1ccccc1)c1ccccc1,1.99,,,,,211.14,0,1,4,69.608,3.24,3.7131
CC(=O)OC(OC(C)=O)c1ccc([N+](=O)[O-])o1,1.06,,,,,243.04,0,7,4,51.6354,108.88,1.3126
c1ccc(N2CCNCC2)cc1,1.1,,,,,162.12,1,2,1,51.5247,15.27,1.0962
c1ccc(-c2ccccc2)cc1,4.01,0.01557,14.18,36.078174,,154.08,0,0,1,51.878,0,3.3536
C1CCC(C2CCCCC2)CC1,5.65,,,,,166.17,0,0,1,53.15,0,4.147
CC(C)COC(=O)CCC(=O)OCC(C)C,2.37696,,,,,230.15,0,4,7,60.828,52.6,2.165
CC(C)OC(=O)CCC(=O)OC(C)C,1.69,,,,,202.12,0,4,5,51.69,52.6,1.6698
Cc1ccc2oc(=O)ccc2c1,1.56,,,,,160.05,0,2,0,47.221,30.21,2.10142
NCC(O)CC(=O)O,-3.63,,,,,119.06,3,3,3,27.314,83.55,-1.2193
Oc1cc2ccccc2cc1O,2.24,,,,,160.05,2,2,0,47.2776,40.46,2.251
C=CC(=O)NCO,-0.941857,,,,,101.05,2,2,2,25.4255,49.33,-0.7616
O=C1CCN(c2ccccc2)N1,0.89,,,,,162.08,1,2,1,46.5477,32.34,0.9279
CCCCN(CCCC)N=O,2.63,0.2602,11.12,28.292616,,158.14,0,2,7,47.184,32.67,2.57
Clc1ccc2c(c1)Nc1ccccc1S2,5.15,,,,,233.01,1,2,0,65.2997,12.03,4.5482
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1,2.96778,,,,,240.07,1,3,1,74.2054,38.91,3.85392
COc1ccc2c(OC3CC4C(=O)NC5(C(=O)NS(=O)(=O)C6CC6)CC5C=CCCCCN(C)C(=O)C4C3)cc(-c3nc(C(C)C)cs3)nc2c1C,4.56,0.001,,,,749.29,2,10,8,198.5522,156.89,5.25412
CC(=O)N(CC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,-1.83,1,,,,1549.71,13,15,22,272.95,339.09,-1.5869
Cc1c(Cl)c(C)[n+]([O-])c(Cl)c1-c1noc(-c2cc(O)c(O)c([N+](=O)[O-])c2)n1,3.05,0.01,,,243.4939945,412,2,8,3,93.608,149.46,3.28004
C=C(C)C(=O)OCC(C)O,0.97,,,,,144.08,1,3,3,37.4538,46.53,0.4865
Cc1cc2nc3ccc(N(C)C)cc3[s+]c2cc1N,3.62,,,,,270.11,1,3,1,85.0094,42.15,3.68722
COc1ccccc1NC(=O)CC(C)=O,1.29,,,,,207.09,1,3,4,56.9217,55.4,1.6128
CC(C)(C)OC(=O)c1cccc(N)c1,2.35,,,,,193.11,1,3,1,56.0229,52.32,2.2241
CCC1C(=O)OCC1Cc1cncn1C,0.12,,,,,208.12,0,4,3,55.142,44.12,1.1618
CC(O)C(CO)C(C)O,-0.83,,,,,134.09,3,3,3,33.9374,60.69,-0.6435
O=C(CCl)C(Cl)Cl,1.55,,,,,159.92,0,1,2,31.221,17.07,1.598
C=C(Cl)C#N,1.08822,,,,,86.99,0,1,0,20.606,23.79,1.26248
OCCN(CCO)c1cccc(Cl)c1,1.54,,,,,215.07,2,3,5,57.8366,43.7,1.131
CC(=O)NC(CCCN=C(N)N)C(=O)NC1CSSCC(C(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC(=O)C(C)NC1=O,-5.3,0.209,,,2.036247167,1116.49,15,14,18,295.166,449.16,-3.1754
COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC,3.55,,,,,456.26,0,6,11,128.898,60.47,3.2128
CCO[Si](CCC#N)(OCC)OCC,2.08,,,,,217.11,0,4,8,55.669,51.48,1.94848
CCO[Si](CCCN)(OCC)OCC,2.89,,,,,221.14,1,4,9,59.1104,53.71,1.3836
COc1cc(-c2ccc(N=C=O)c(OC)c2)ccc1N=C=O,2.51,,,,,296.08,0,6,5,80.545,77.32,3.3054
CCN(CCO)c1cccc(C)c1,1.97,,,,,179.13,1,2,4,56.1518,23.47,1.81362
CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,4.1,0.01,6.61,16.817823,10.83950359,489.07,2,4,7,124.0307,91.92,5.5442
C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NO)c3csc(N)n3)C2SC1,-0.23,0.35,,,,395.04,4,9,5,94.7314,158.21,-0.1718
CC(=O)C(Cl)(Cl)Cl,1.8,,,,,159.92,0,1,0,30.971,17.07,1.9456
CN(C)CCN(Cc1ccsc1)c1ccccn1,2.13,,,,,261.13,0,4,6,78.16,19.37,2.7113
Nc1nc(N)nc(-c2ccccc2)n1,1.36,0.343,1.18,3.002274,,187.09,2,5,1,54.0878,90.71,0.703
COc1cccc(N2CCN(C3=Nc4c(F)cccc4C(CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1,4.64,0.01,,,106.8296671,572.2,1,7,6,145.7438,77.84,5.7074
CCN(CC)c1cccc(O)c1,2.57,,,,,165.12,1,2,3,51.6678,23.47,2.2384
CCN(CC)c1cccc(C)c1,2.46,,,,,163.14,0,1,3,54.74,3.24,2.84122
C=CCOCC(CO)(CO)CO,1.57,,,,,176.1,3,4,7,44.7064,69.92,-0.8477
Cc1ccc2ccccc2n1,2.59,,,,,143.07,0,1,0,46.48,12.89,2.54322
Cc1ccc2ncccc2c1,2.57,0.101,134,340.9362,,143.07,0,1,0,46.48,12.89,2.54322
Cc1c(F)cc2c(=O)c(C(=O)O)cn3c2c1CCC3C,2.73,,,,,275.1,1,3,1,72.8943,59.3,2.65442
Cc1ccc2c(c1)CCCN2,2.5,,,,,147.1,1,1,0,47.9897,12.03,2.35312
COC(=O)C1C(C)=NC(C)=C(C(=O)OC2CCCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1,4.49,,,,,505.22,0,8,7,137.9854,111.34,4.4239
Nc1ccc2ccccc2c1,2.28,0.1099,18.5,47.06955,,143.07,1,1,0,48.3604,26.02,2.422
Clc1ccc2ccccc2c1,4.02,,,,,162.02,0,0,0,48.958,0,3.4932
Cc1ccc2ccccc2c1,3.86,,,,,142.08,0,0,0,48.685,0,3.14822
O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1,0.73,,,,,537.98,4,9,5,123.1806,208.06,3.8541
O=C1Nc2ccccc2C1=O,0.83,,,,,147.03,1,2,0,39.4022,46.17,0.8214
COCCOC1C(O)C(COP(O)(=S)OC2C(COP(O)(=S)OC3C(COP(O)(=S)OC4C(COP(O)(=S)OC5C(COP(O)(=S)OC6CC(n7cc(C)c(N)nc7=O)OC6COP(O)(=S)OC6CC(n7cnc8c(=O)[nH]c(N)nc87)OC6COP(O)(=S)OC6CC(n7cnc8c(N)ncnc87)OC6COP(O)(=S)OC6CC(n7cc(C)c(N)nc7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(N)nc7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cnc8c(=O)[nH]c(N)nc87)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(N)nc7=O)OC6COP(O)(=S)OC6C(COP(O)(=S)OC7C(COP(O)(=S)OC8C(COP(=O)(S)OC9C(COP(O)(=S)OC%10C(CO)OC(n%11cnc%12c(N)ncnc%12%11)C%10OCCOC)OC(n%10cnc%11c(=O)[nH]c(N)nc%11%10)C9OCCOC)OC(n9cc(C)c(N)nc9=O)C8OCCOC)OC(n8cc(C)c(=O)[nH]c8=O)C7OCCOC)OC(n7cc(C)c(=O)[nH]c7=O)C6OCCOC)OC(n6cc(C)c(=O)[nH]c6=O)C5OCCOC)OC(n5cc(C)c(=O)[nH]c5=O)C4OCCOC)OC(n4cc(C)c(=O)[nH]c4=O)C3OCCOC)OC(n3cnc4c(N)ncnc43)C2OCCOC)OC1n1cc(C)c(=O)[nH]c1=O,,0.02,,,,7160.03,44,176,156,1632.6173,2417.53,-6.04322
CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,3.11,0.01069,15.16,38.571588,,217.15,1,2,2,68.9637,21.26,3.6927
CC1(CCCC2=CC(=O)OC3=NC(=O)NC(=O)C23)CC1,1.31,,3,7.6329,,276.11,1,4,4,69.8307,84.83,1.7045
CNC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1F,4.16,0.025,,,1.863857374,464.09,1,4,3,112.5912,76.44,3.99248
CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1,4.01,,,,,330.13,0,4,5,87.571,52.6,4.0485
CCN(CC)c1ccc2c(C)cc(=O)oc2c1,2.87,,,,,231.13,0,3,3,70.782,33.45,2.94762
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N)cccc3nc2-1,1.71,0.003,,,1096.684272,363.12,2,7,1,98.9372,107.44,1.6618
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c([N+](=O)[O-])cccc3nc2-1,1.91,,,,,393.1,1,8,2,101.1792,124.56,1.9878
CCCN(CCC)CCc1cccc2c1CC(=O)N2,2.7,0.6,,,14.09666583,260.19,1,2,7,79.5017,32.34,2.8457
O=c1ccc2ccc(OCCCCN3CCN(c4cccc5sccc45)CC3)cc2[nH]1,5.36,0.002,,,15812.5,433.18,1,5,7,129.7757,48.57,4.724
NS(=O)(=O)c1cc2c(cc1Cl)N=C(CSCc1ccccc1)NS2(=O)=O,1.73,,,,,430.98,2,6,5,102.8457,118.69,2.2427
NC(=O)OC(Cn1ncnn1)c1ccccc1Cl,0.456,0.4,,,0.112304688,267.05,1,6,4,62.6784,95.92,1.1631
CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,1.91,0.36,23.44,59.638392,,409.24,2,5,4,116.6541,67.25,3.1246
CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2)CC1,0.89,,,,,399.14,1,5,3,106.1303,65.78,2.7189
COc1ccccc1[N+](=O)[O-],1.73,,,,,153.04,0,3,2,39.6484,52.37,1.6034
c1ccc2ncccc2c1,2.03,0.2036,38.6,98.20998,,129.06,0,1,0,41.743,12.89,2.2348
c1ccc2c(c1)CCNC2,1.93,,,,,133.09,1,1,0,41.8527,12.03,1.3323
c1ccc2nccnc2c1,1.32,,,,,130.05,0,2,0,39.538,25.78,1.6298
COc1ccccc1OC,1.6,,,,,138.07,0,2,2,39.546,18.46,1.7038
CCOc1ccc(Cc2nc3cc([N+](=O)[O-])ccc3n2CCN(CC)CC)cc1,4.69,,,,,396.22,0,6,10,114.5924,73.43,4.2758
CN(CC=CC#CC(C)(C)C)Cc1cccc2ccccc12,6,0.01,,,4993.144424,291.2,0,1,4,96.653,3.24,4.8773
N#Cc1ccccc1C#N,0.99,,,,,128.04,0,2,0,35.872,47.58,1.42996
CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(CCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)O)C(C)C)C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C,,0.01,,,0.322565333,4111.12,57,56,149,1040.275,1646.18,-11.62786
CC(=O)NC1C(OC2c3ccc(c(Cl)c3)Oc3cc4cc(c3OC3OC(CO)C(O)C(O)C3NC(=O)CCCCCCCC(C)C)Oc3ccc(cc3Cl)CC3NC(=O)C(N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)C(NC3=O)C(=O)NC4C(=O)NC3C(=O)NC2C(=O)NC(C(=O)O)c2cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c2-c2cc3ccc2O)OC(CO)C(O)C1O,,0.033,,,,1891.57,24,33,20,457.716,662.41,1.4096
CCC(C)CCCCCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C2NC(=O)C(NC(=O)C4NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)O3)NC(=O)C(N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)O)NC2=O)OC(CO)C(O)C1O,,0.044,,,,1891.57,24,33,20,457.716,662.41,1.4096
CCCCCCCCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C2NC(=O)C(NC(=O)C4NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)O3)NC(=O)C(N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)O)NC2=O)OC(CO)C(O)C1O,,0.06,,,,1877.56,24,33,20,453.169,662.41,1.1636
CCCCCC=CCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(OC2OC(CO)C(O)C(O)C2NC(C)=O)C2NC(=O)C(NC(=O)C4NC(=O)C4NC(=O)C(Cc5ccc(c(Cl)c5)O3)NC(=O)C(N)c3ccc(O)c(c3)Oc3cc(O)cc4c3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)O)NC2=O)OC(CO)C(O)C1O,,0.14,,,,1875.54,24,33,19,453.075,662.41,0.9396
CC(=O)NC1C(OC2c3ccc(c(Cl)c3)Oc3cc4cc(c3OC3OC(CO)C(O)C(O)C3NC(=O)CCCCCCC(C)C)Oc3ccc(cc3Cl)CC3NC(=O)C(N)c5ccc(O)c(c5)Oc5cc(O)cc(c5)C(NC3=O)C(=O)NC4C(=O)NC3C(=O)NC2C(=O)NC(C(=O)O)c2cc(O)cc(OC4OC(CO)C(O)C(O)C4O)c2-c2cc3ccc2O)OC(CO)C(O)C1O,,0.09,,,,1877.56,24,33,19,453.099,662.41,1.0195
OC(c1ccccc1)c1ccccc1,2.67026,,,,,184.09,1,1,2,56.9458,20.23,2.7683
CCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(Cl)cc(OC)n1,2.5,,,,,414.04,2,8,6,95.3327,136.58,1.8257
O=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,4.36,,,,,250,0,1,2,66.3365,17.07,4.2244
CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,3.87,0.00959,39.2,99.73656,,268.16,0,3,4,84.9705,23.55,3.0496
OCCN1CCN(CCCN2c3ccccc3C=Cc3ccccc32)CC1,3.33,,,,,363.23,1,4,6,113.4008,29.95,3.3085
COC(OC)C(C)c1ccccc1,2.6,,,,,180.12,0,2,4,52.663,18.46,2.409
CC(C(O)c1ccccc1)N(C)CC=Cc1ccccc1,2.91,,,,,281.18,1,2,6,88.9698,23.47,3.7537
O=C1OC(CO)C(O)C(O)C1O,-2.43,,,,,178.05,4,6,1,34.9862,107.22,-3.0132
CCOc1ccc(CC2NC(=O)CCSSCC(C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC2=O)cc1,1.01,0.53,,,12.55789117,993.44,11,15,18,252.6069,365.67,-3.0446
CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1,4.24,,,,,354.21,0,2,6,103.785,23.55,4.2758
CC(C)(C)c1ccc(C(=O)CCCN2CCC(OC(c3ccccc3)c3ccccc3)CC2)cc1,6.63,,,,,469.3,0,3,9,143.9805,29.54,7.2176
CCOC(=O)C1C(C)=NC(C)=C(C(=O)OC)C1c1cccc2c1OCO2,3.62,1,,,,359.14,0,7,4,93.254,83.42,2.5997
CN(C)Cc1cc(CN(C)C)c(O)c(CN(C)C)c1,0.82,,,,,265.22,1,4,6,80.2798,29.95,1.577
Cc1cnc2c(C(=O)O)c(Cl)ccc2c1,0.79,,,,,221.02,1,2,1,58.4493,50.19,2.89482
COc1ccc(C2NC(=S)N3C(c4ccc(OC)c(OC)c4)NC(=S)N23)cc1OC,2.14707,,,,,446.11,2,6,6,119.7194,67.46,2.7136
CN1C(CC(=O)c2ccccc2)CCCC1CC(O)c1ccccc1,3.83,,,,,337.2,1,3,6,100.5983,40.54,4.236
CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Sc2ccccc21,4.93,,,,,365.11,0,3,4,110.13,7.12,5.6955
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)SCF,2.58,0.01,,,1425.660604,444.16,2,5,2,106.7036,74.6,3.4691
CCN(CC)CCOc1ccccc1C(=O)CCc1ccccc1,3.41,,,,,325.2,0,3,10,98.8185,29.54,4.2227
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1,0.57,,,,,239.03,3,4,1,59.8398,100.62,1.3743
Cc1cc(CCC(=O)OCC(C)(C)C2OCC3(CO2)COC(C(C)(C)COC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)OC3)cc(C(C)(C)C)c1O,8.7527,,,,,740.45,2,10,12,203.0266,129.98,7.74604
FC(F)(F)c1cccc(C2=CCN(CCc3ccc4ccccc4c3)CC2)c1,5.97,,,,,381.17,0,1,4,108.13,3.24,6.1904
CCC(C(=O)NC(N)=O)c1ccccc1,1.23,,,,,206.11,2,2,3,57.2001,72.19,1.3751
O=c1c2ccccc2oc2ccccc12,3.39,,,,,196.05,0,2,0,59.99,30.21,2.9462
O=C1c2ccccc2Cc2ccccc21,3.66,,,,,194.07,0,1,0,59.1225,17.07,2.8218
O=C1CCCCC1C1CCCCC1,3.6,,,,,180.15,0,1,1,53.54,17.07,3.326
Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1cnc[nH]1.O=S(=O)([O-])O,-2.6,,,,,1511.48,21,34,35,351.1033,704.5,-8.69898
Nc1ccccc1-c1ccccc1,2.84,,,,,169.09,1,1,1,56.2904,26.02,2.9358
COc1cc2c(cc1OC)CN(c1cc(N)c3cc(OC)c(OC)cc3n1)CC2,2.53,,,,,395.18,1,7,5,113.5594,79.07,3.4141
C1CCN2CC3CC(CN4CCCCC34)C2C1,2.07,,,,,234.21,0,2,0,70.021,6.48,2.3451
CCc1ccc(Cc2ccc3c(c2)C2(OC3)OC(CO)C(O)C(O)C2O)cc1,1.5,0.46,,,,386.17,4,6,4,101.5142,99.38,0.9966
CCCC(O)C(O)CO,-0.79,,,,,134.09,3,3,4,34.0074,60.69,-0.4994
c1ccc(Nc2cccc3ccccc23)cc1,4.2,0.006962,57.9,147.31497,,219.1,1,1,2,73.6727,12.03,4.5834
CNCCCCOc1ccccc1Cc1ccccc1,3.97,,,,,269.18,1,2,8,84.3457,21.26,3.6558
CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1,2.88,,,,,301.17,4,4,7,86.9591,72.72,2.7421
O=c1[nH]cnc2[nH]cc(CN3CCCCC3)c12,0.57,,,,,232.13,2,3,2,65.8424,64.78,1.2371
CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1,4.46,,,,,306.24,0,2,9,91.7304,26.3,3.8459
CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl,3.85,,,,,265.97,0,2,2,61.239,26.3,3.661
O=c1nn[nH]c2ccccc12,0.83,,,,,147.04,1,3,0,40.1587,58.64,0.3181
CC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0.63,,,,,236.13,0,6,2,65.053,61.82,0.0897
C[Si](C)=O,1.28,,,,,74.02,0,1,0,18.1685,17.07,0.668
Oc1cccc2ccccc12,2.85,0.0682,0,,,144.06,1,1,0,45.6128,20.23,2.5454
Nc1nccc2c1ncn2C1OC(CO)C(O)C1O,0.53,,,,,266.1,4,8,2,64.9498,126.65,-1.375
Clc1cccc2ccccc12,4.04,,,,,162.02,0,0,0,48.958,0,3.4932
Cc1cccc2ccccc12,3.87,,443,1127.1249,,142.08,0,0,0,48.685,0,3.14822
COc1cc(Nc2ncc(F)c(Nc3ccc4c(n3)N(COP(=O)(O)O)C(=O)C(C)(C)O4)n2)cc(OC)c1OC,3.09,0.015,,,110.390109,580.15,4,12,10,139.0795,186.72,3.0945
O=C(NC(Cc1cc(=O)[nH]c2ccccc12)C(=O)O)c1ccc(Cl)cc1,2.7,,,,,370.07,3,3,5,98.6147,99.26,2.6072
CC(=O)O[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,5.59,,,,,410.03,0,2,4,95.748,26.3,2.2166
O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.[Li+],1.7573,,,,,286.93,0,4,2,33.3086,82.38,-1.9367
CCCCCCCCC=CCCCCCCCC(=O)OCCOCC(OCCO)C1OCC(OCCO)C1OCCO,5.31,,,,,604.42,3,10,30,161.4474,133.14,4.115
OCC1OC(O)C(O)C(O)C1O.OCCOCC1OC(OCCO)C(OCCO)C(OCCO)C1OCCO,-2.32,,,,,580.26,10,17,17,126.067,266.91,-6.3598
CCCCCCCCCCCCCCCCCCOCCO,7.54,,,,,314.32,1,2,19,97.4508,29.46,6.2568
CCCCCCCCC=CCCCCCCCC(=O)OCCO,6.58,,,,,326.28,1,3,17,97.4968,46.53,5.5594
CCCCCCCCCCCCOCCOS(=O)(=O)[O-].[Na+],4,,,,,332.16,0,5,15,78.3122,75.66,0.4047
C[Si]1CCCCO1,4.85,,,,,115.06,0,1,0,31.611,9.23,1.4181
CC(=O)OCC1OC(OC2C(COC(C)=O)OC(O)C(OC(=O)c3ccccc3C(=O)O)C2O)C(O)C(OC(=O)c2ccccc2C(=O)O)C1O,0.9,,,,,722.17,6,17,12,160.9098,288.41,-1.1298
Cc1cccc(Cc2cnc[nH]2)c1C,2.68,,,,,186.12,1,1,2,57.3097,28.68,2.61734
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)OCCOCCOCCO)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,9.92,,,,,662.48,1,8,24,187.2778,100.52,8.38896
CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,4.64,,,,,250.19,1,2,5,76.1208,29.46,3.7715
CCc1ccccc1O,2.47,,,,,122.07,1,1,1,37.4848,20.23,1.9546
O=Cc1ccccc1Cl,2.33,,,,,140,0,1,1,36.8395,17.07,2.1525
CCCN1CCCC(c2cccc(O)c2)C1.Cl,0.2701,,,,,255.14,1,2,3,74.0608,23.47,3.4034
Cc1ccc([N+](=O)[O-])c(C)c1,2.85,,,,,151.06,0,2,1,42.5704,43.14,2.21164
O=C(O)c1ccc(O)cc1O,1.63,,,,,154.03,3,3,1,36.7309,77.76,0.796
CC(C)=C1CCC(C)CC1=O,3.08,,,,,152.12,0,1,0,46.396,17.07,2.7119
CC1=CC(=O)C(C(C)C)CC1,2.84885,,,,,152.12,0,1,1,46.326,17.07,2.5678
Cc1cc(Nc2ccccc2C(=O)O)ccc1Cl,4.94,,,,,261.06,2,2,3,72.873,49.33,4.09022
COCC(O)CN(C(C)=O)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,-2.42,1,,,,834.9,7,9,13,151.3544,188.89,-0.9734
O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl,3.51,0.01,,,43.85831096,353.02,2,4,6,88.4855,75.63,3.9073
O=C(Cl)c1ccc(Cl)cc1Cl,3.55,,,,,207.92,0,1,1,46.6455,17.07,3.3724
O=C(NO)c1ccccc1O,-0.355919,,,,,153.04,3,3,1,37.3595,69.56,0.5112
CCC(C)c1ccccc1O,3.27,,,,,150.1,1,1,2,46.8128,20.23,2.9057
COC(=O)c1ccccc1C,2.75,,,,,150.07,0,2,1,42.5185,26.3,1.78162
O=C(Cc1ccc(-c2ccc(OCCN3CCOCC3)cc2)cn1)NCc1ccccc1,3.21,0.12,,,,431.22,1,5,9,124.4197,63.69,3.3185
O=[N+]([O-])c1cc(Cl)c(Cl)cc1Cl,3.48,,,,,224.92,0,2,1,48.1264,43.14,3.555
Cc1cc(O)c(C(C)C)cc1Cl,3.92,,,,,184.07,1,1,1,51.9428,20.23,3.47742
CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12,2.24,,4.974,12.6553482,,360.16,1,5,4,107.3612,66.71,2.2923
O=C(O)CCCCC=C(c1ccccc1)c1cccnc1,4.39,,,,,281.14,1,2,7,83.8618,50.19,4.1583
Nc1ccc(Cl)cc1[N+](=O)[O-],2.71,,,,,172,1,3,1,42.5188,69.16,1.8304
Cc1ccc(N)c([N+](=O)[O-])c1,1.47,,,,,152.06,1,3,1,42.2458,69.16,1.48542
O=[N+]([O-])c1cc(Cl)ccc1Cl,3.09,,,,,190.95,0,2,1,43.1164,43.14,2.9016
Cc1ccc(C)c([N+](=O)[O-])c1,2.86,,,,,151.06,0,2,1,42.5704,43.14,2.21164
Nc1ccc(O)c(C(=O)O)c1,0.81,0.39,,,,153.04,3,3,1,39.4785,83.55,0.6726
CN1C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,2.73,0.29,,,,284.15,1,3,2,81.3092,45.33,2.9499
CC1CCC(C(C)C)C(OC(=O)c2ccccc2O)C1,4.6,,,,,276.17,1,3,3,78.6533,46.53,4.0098
CN(C)CCNC(=O)c1cccc2cc3ccccc3nc12,3.05,0.03,,,,293.15,1,3,4,90.1362,45.23,2.6794
O=C1NC2CCCCN2C12CCN(CCCN1c3ccccc3CCc3ccc(Cl)cc31)CC2,4.61,,,,,478.25,1,4,4,137.8177,38.82,4.7432
CCC1(C)C(=O)N(Cl)C(=O)N1Cl,1.92,,,,,210,0,2,1,44.483,40.62,1.7269
O=C1NC(=O)c2cc([N+](=O)[O-])ccc21,0.58,,,,,192.02,1,4,1,44.8931,89.31,0.4784
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)N(C)CC1C(=O)O,2.56,,,,,405.19,2,6,9,104.0775,116.25,0.8762
CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1C(=O)N(C)CC1C(=O)O,1.65,,,,,377.16,3,5,8,95.0803,127.25,0.3977
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1,1.28,,,,,254.04,1,4,2,61.4686,87.04,1.0459
CCOC(=O)C1=NN(c2ccccc2)C(=O)C1,1.62,,,,,232.08,0,4,3,62.613,58.97,1.3424
O=c1oc(=O)c2cc3c(=O)oc(=O)c3cc12,-0.49,,,,,217.99,0,6,0,53.438,94.56,-0.5046
O=C1C(=Cc2cccs2)CCCC1=Cc1cccs1,4.56,,,,,286.05,0,3,2,83.45,17.07,5.0296
CC1=NN(c2ccccc2)C(=O)C1,1.78,0.89,,,6.660025945,174.08,0,2,1,51.654,32.67,1.7992
COC(=O)C1C(C)=NC(C)=C(C(=O)OCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,5.18,,,,,610.28,0,9,10,170.8514,114.58,5.1665
CCC1(C2=NCCN2)Cc2ccccc2O1,2.23,,3,7.6329,,216.13,1,3,2,64.1007,33.62,1.772
CCN1CC2CN(C)CC(C1)C2OC(=O)c1ccc(Cl)cc1,2.64,,,,,322.14,0,4,3,87.2465,32.78,2.3787
O=C(O)c1cccnc1C(=O)O,0.26,,,,,167.02,2,3,2,38.1556,87.49,0.478
NC(=O)c1ccccc1C(N)=O,-1.7,,,,,164.06,2,2,2,43.4778,86.18,-0.1156
COCC(C)OCC(C)OC(C)=O,1.35,,,,,190.12,0,4,6,48.518,44.76,0.9895
O=C(O)c1cc(Cl)cc([N+](=O)[O-])c1Cl,1.96,,,,,234.94,1,3,2,50.0757,80.44,2.5998
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,3.56,0.00043,0,,,240.07,1,5,4,60.1216,106.51,2.7221
O=C(O)c1cc(I)cc(I)c1I,3.78,,,,,499.73,1,1,1,71.5523,37.3,3.1986
CCOC(=O)C(CCc1ccccc1)NC1CCCN2CCCC(C(=O)O)N2C1=O,1.34,,,,,417.23,2,6,8,110.4185,99.18,1.5955
Nc1ccccc1[N+](=O)[O-],1.85,,,,,138.04,1,3,1,37.5088,69.16,1.177
O=[N+]([O-])c1ccccc1Cl,2.24,,,,,156.99,0,2,1,38.1064,43.14,2.2482
Cc1ccccc1[N+](=O)[O-],2.3,,,,,137.05,0,2,1,37.8334,43.14,1.90322
CC(C)c1ccccc1O,2.88,,,,,136.09,1,1,1,42.1958,20.23,2.5156
CCOC(=O)c1cccc(N)c1,1.85,,,,,165.08,1,3,2,46.8109,52.32,1.4455
NC(=O)c1ccccc1N,0.35,,,,,136.06,2,2,1,39.3723,69.11,0.3677
COc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCCC3)n1,4.36,,,,,328.12,0,4,3,95.502,34.59,3.7691
NC(=O)OCC(O)COc1ccc(Cl)cc1,0.97,,,,,245.05,2,4,5,58.4892,81.78,1.175
CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,2.94,0.08429,16.4,41.72652,,288.11,0,4,6,78.29,54.5,3.58328
CCCCC1CC(=O)C2(O)OC3C(NC)C(O)C(NC)C(O)C3OC2O1,0.22,0.65,,,0.990896926,374.21,5,9,5,90.2148,129.51,-1.7553
CCNc1nc(NC(C)(C)C)nc(SC)n1,3.56,,,,,241.14,2,6,4,69.1474,62.73,2.2357
O=c1c(-c2ccccc2)c1-c1ccccc1,3.51,,,,,206.07,0,1,2,65.956,17.07,3.2564
Nc1ccc(S(=O)(=O)O)c(N)c1,-4.64,,,,,188.03,3,4,1,45.0814,106.41,0.0977
Oc1ccccc1C=NCc1ccccc1,2.77,,,,,211.1,1,2,3,65.8468,32.59,3.0113
Cc1ccc(C(C)(C)C)c(O)c1,3.34,0.0264,36,91.5948,,164.12,1,1,0,51.5438,20.23,2.99812
CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O,4.59,1.83E-07,117,297.6831,,222.16,2,2,0,67.1716,40.46,3.6928
Cc1cc(N)c(S(=O)(=O)O)cc1Cl,-0.88,,,,,220.99,2,3,1,50.416,80.39,1.47732
Cc1cc(S(=O)(=O)O)c(N)cc1Cl,-0.99,,,,,220.99,2,3,1,50.416,80.39,1.47732
CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4,2.33,0.25,,,5922.5,384.18,1,7,4,89.7898,100.52,2.6024
FC(F)(F)C(=NOCC1OCCO1)c1ccc(Cl)cc1,2.9,,,,,309.04,0,4,4,65.688,40.05,2.9959
CC#CCC(C)C(O)C=CC1C(O)CC2Oc3c(CCCC(=O)O)cccc3C21,3.79,,,,,398.21,3,4,8,110.6644,86.99,3.2859
Cc1ccc(N)c(S(=O)(=O)O)c1,-0.96,,,,,187.03,2,3,1,45.406,80.39,0.82392
CC(C)(C)C1CCC(CC2C(=O)C(=O)c3ccccc3C2=O)CC1,4.47,,,,,326.19,0,3,2,93.12,51.21,4.4935
CC(=O)OC1CCCCC1C(C)(C)C,4.38,,,,,198.16,0,2,1,56.967,26.3,3.1544
O=[N+]([O-])c1ccc(O)cc1C(F)(F)F,2.35,,,,,207.01,1,3,1,39.7632,63.37,2.3192
CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O,4.28,,,,,236.18,2,2,1,71.4296,40.46,3.4795
CCc1cc(Cc2cc(CC)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,7.47,0.00513,0,,,368.27,2,2,4,115.1756,40.46,6.4084
Nc1cc(Cl)cc(S(=O)(=O)O)c1O,-1,,,,,222.97,3,4,1,47.3438,100.62,0.8745
Nc1ccccc1S(=O)(=O)O,-2.06,,,,,173.01,2,3,1,40.669,80.39,0.5155
CC(C)(Oc1ccc(Cl)cc1)C(=O)O,2.57,,,,,214.04,1,2,3,53.7948,46.53,2.582
Cc1ccccc1S(N)(=O)=O,0.84,,,,,171.04,1,2,1,42.5522,60.16,0.64242
FC(F)(F)c1ccccc1Cl,3.53,,,,,180,0,0,0,36.454,0,3.3588
CCOC(=O)C1C(COCCN)=NC(C)=C(C(=O)OC)C1c1ccccc1Cl,3,0.005,,,734.4890511,408.15,1,7,8,106.3404,100.21,2.4798
O=C(O)c1ccco1,0.64,,,,,112.02,1,2,1,25.6673,50.44,0.9778
C=CN1CCCC1=O,0.37,0.953,0,,,111.07,0,1,1,31.144,20.31,0.7523
CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O,3.82,,,,,318.17,2,6,9,84.717,100.99,2.4621
Cc1ccc2ccccc2c1[N+](=O)[O-],3.48,,,,,187.06,0,2,1,55.3394,43.14,3.05642
Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2,2.45,,,,,272.19,1,2,3,81.9347,32.34,3.26044
CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1,0.41,0.78,,,1.095807346,480.12,2,10,7,117.1475,150.04,-1.2799
Cc1cc(O)cc(C)c1Cl,3.27,0.102,,,,156.03,1,1,0,42.5908,20.23,2.66244
O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].O=C([O-])CC([O-])(CC(=O)[O-])C(=O)[O-].[Bi+3].[K+].[K+].[K+].[K+].[K+],-1.3,0.1,,,,779.79,0,14,10,59.726,286.9,-27.13
C1CCN(CN2CCCCC2)CC1,1.72,,,,,182.18,0,2,2,55.715,6.48,1.9157
O=C(NCCCN1CCOCC1)c1ccc(Cl)cc1,1.8,,,,,282.11,1,3,5,75.6612,41.57,1.7921
O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1Cl,3.94,,,,,258.88,0,2,1,53.1364,43.14,4.2084
CS(=O)(=O)c1ccc(C(=O)Nc2ccc(Cl)c(-c3ccccn3)c2)c(Cl)c1,3.75,0.01,,,,420.01,1,4,4,107.198,76.13,4.7112
O=c1n(Cl)c(=O)n(Cl)c(=O)n1Cl,1.05,,,,,230.9,0,6,0,42.975,66,-0.8226
OC1C(O)C(O)C(O)C(O)C1O,-2.44,,,,,180.06,6,6,0,36.0408,121.38,-3.8346
O=C(O)CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12,,0.02,,,,403,1,5,5,96.8998,68.01,4.2371
N=C(N)NCc1cccc(I)c1,1.86,,,,,274.99,3,1,2,57.9128,61.9,1.27427
COc1c(N2CCCC(=C(F)CN)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,2.57,0.34,,,,419.17,2,6,5,108.5837,97.79,2.9648
Cc1ccc(C(=CCN2CCCC2)c2cccc(C=CC(=O)O)n2)cc1,3.71,0.5,,,2.341994382,348.18,1,3,6,104.8388,53.43,4.01532
CCON=C(CC)C1C(=O)CC(c2c(C)cc(C)cc2C)CC1=O,4.46,0.169,0,,,329.2,0,4,5,95.484,55.73,4.04616
Cc1ccccc1COC1CC2(C(C)C)CCC1(C)O2,4.62,,28.17,71.672931,,274.19,0,2,4,80.666,18.46,4.24782
CC(O)(C=CC1CC=CC(=O)O1)C(CC(O)C=CC=CC=CCO)OP(=O)(O)O,0.43,,,,,430.14,5,7,11,105.4475,153.75,1.0551
OCC1(O)OCC(O)C(O)C1O,-2.49,,,,,180.06,5,6,1,36.008,110.38,-3.2198
O=C(NCC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(N(CCO)C(=O)CO)c1I,-2.98,1,,,0.867169374,806.86,8,9,12,141.9692,199.89,-2.016
O=C1C2C3CCC(C3)C2C(=O)N1CCCCN1CCN(c2ncccn2)CC1,2.07,,,,,383.23,0,6,6,104.45,69.64,1.4099
CC(Oc1cc(-c2cnn(C3CCNCC3)c2)cnc1N)c1c(Cl)ccc(F)c1Cl,3.21,0.09,,,177.86439,449.12,2,6,5,116.4741,77.99,5.0377
CC(=N)N1CCC(SC2=C(C(=O)O)N3C(=O)C(C(C)O)C3C2)C1,1.1,,,,,339.13,3,5,4,86.0533,104.93,0.69877
ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl,4.78,,,,,257.81,0,0,1,49.17,0,4.7574
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCCC21,1.79,0.17,,,53.48454493,430.25,2,5,9,116.4145,95.94,2.7733
Oc1cccc(O)c1O,0.86,,,,,126.03,3,3,0,31.4364,60.69,0.8034
Oc1c(Cl)cccc1Cl,2.75,,,,,161.96,1,1,0,38.1268,20.23,2.699
Cc1cccc(C)c1N,1.84,0.4311,8.96,22.796928,,121.09,1,1,0,40.3284,26.02,1.88564
Clc1cccc(Cl)c1Cl,4.08,0.01567,6.984,17.7693912,,179.93,0,0,0,41.472,0,3.6468
Cc1c(N)cccc1Cl,2.08,,,,,141.03,1,1,0,40.6014,26.02,2.23062
Cc1cccc(N)c1C,1.8,,,,,121.09,1,1,0,40.3284,26.02,1.88564
O=CC(Cl)=C(Cl)C(=O)O,0.13,,,,,167.94,1,2,2,32.4318,54.37,0.9591
CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl,4.99,,432,1099.1376,,423.12,0,5,8,105.376,72.91,4.3351
O=C(O)Cc1c[nH]c2ccccc12,1.41,,,,,175.06,2,1,2,49.6385,53.09,1.795
COc1ccc(C#N)cc1,1.7,,,,,133.05,0,2,1,37.709,33.02,1.56688
O=C(O)c1cc2cc(Cc3cccnc3)ccc2o1,2.5,,,,,253.07,1,3,3,70.2163,63.33,3.1168
Cc1ccc(C(=O)Cl)cc1,2.37,,,,,154.02,0,1,1,41.3625,17.07,2.37402
C=C1CCC=C(C)CCC2C1CC2(C)C,5.23,,,,,204.19,0,0,0,66.743,0,4.7252
O=Cc1ccc(Cl)cc1Cl,2.95,,,,,173.96,0,1,1,41.8495,17.07,2.8059
O=C(O)c1cccc(C=C2CC3C(CC(O)C3C=CC(O)C3CCCCC3)O2)c1,3.81,,,,,398.21,3,4,5,110.1939,86.99,4.009
CC(=O)C1CCCCC1=O,1.51,,,,,140.08,0,2,1,37.646,34.14,1.3347
O=C1OCc2ccccc21,0.8,,,,,134.04,0,2,0,35.5615,26.3,1.357
CC1CC(=O)CC(C)(C)C1,3.1,,,,,140.12,0,1,0,41.803,17.07,2.4017
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(C(=O)O)CC2CCCC21,2.01,0.105,,,,416.23,2,5,9,111.7975,95.94,2.3832
N#Cc1ccccc1Cl,2.17,,,,,137,0,1,0,36.167,23.79,2.21168
O=[N+]([O-])OC1COC2C(O[N+](=O)[O-])COC12,1.31,0.72,,,2056.423611,236.03,0,8,4,43.2148,123.2,-1.0622
CC(C)(C)c1cc(C(C)(C)C)c(NC(=O)c2c[nH]c3ccccc3c2=O)cc1O,3.13,0.01,,,178.552197,392.21,3,3,2,118.0287,82.19,5.081
Nc1ccccc1C(=O)OCC=Cc1ccccc1,2.29,,,,,253.11,1,3,4,76.6129,52.32,3.139
O=C(OCCO)c1ccccc1O,1.25,,,,,182.06,2,4,3,45.4751,66.76,0.5413
CCCC(C)c1ccccc1O,3.63,,,,,164.12,1,1,3,51.4298,20.23,3.2958
CCOC(=O)c1ccccc1N,2.57,,,,,165.08,1,3,2,46.8109,52.32,1.4455
CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,4.59,0.032,28.84,73.377612,138.0863728,559.19,2,8,8,153.0714,95.09,5.3544
CN1CCCC1=O,-0.46,0.888,0.2081,0.52946883,,99.07,0,1,0,26.871,20.31,0.2386
O=C(O)CCC=CCCC1C(OCc2ccc(-c3ccccc3)cc2)CC(O)C1N1CCCCC1,4.25,,,,,477.29,2,4,11,139.0246,70,5.6753
CCOC(=O)c1ccccc1C,2.62,,,,,164.08,0,2,2,47.1355,26.3,2.17172
COCC1=C(C(=O)OC(C)OC(=O)OC(C)C)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1,0.63,,,,,557.13,2,14,10,132.2531,180.97,0.827
CCOCCn1c(N2CCCN(C)CC2)nc2ccccc21,2,,,,,302.21,0,5,5,90.553,33.53,2.2147
O=C(OCCc1ccccc1)c1ccccc1O,3.04014,,,,,242.09,1,3,4,68.5353,46.53,2.7917
CCCCCSCCCCC,5.64,,,,,174.14,0,1,8,56.375,0,4.1
C=CCCCCCCCC,5.7,,,,,140.16,0,0,7,48.19,0,3.923
CC(C)COC(=O)c1ccccc1O,3.41,,,,,194.09,1,3,3,53.2273,46.53,2.205
CC(C)(C)c1ccc(OC(=O)c2ccccc2O)cc1,3.98,,,,,270.13,1,3,2,78.2073,46.53,3.9089
O=C(Nc1ccccc1)c1ccccc1O,3.27,,,,,213.08,2,2,2,62.502,49.33,2.6445
CC(O)=Nc1cccc(N2C(=O)N(C3CC3)C(=O)C3C(=Nc4ccc(I)cc4F)N(C)C(=O)C(C)=C32)c1,3.8,0.03,,,16.51105933,615.08,1,5,4,144.7548,105.88,5.0616
CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCC2(CCCO2)CC1N1CCCC1,4.69,,,,,424.17,0,3,4,113.087,32.78,4.5604
CCOC=C(C(=O)OCC)C(=O)OCC,1,,,,,216.1,0,5,6,52.975,61.83,1.033
CCOc1ccc(NC(=O)OC(C)C)cc1OCC,2.91,,,,,267.15,1,4,6,74.0197,56.79,3.4409
O=S(=O)(O)CO,-1.09,,,,,111.98,2,3,1,18.6344,74.6,-1.176
Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,5.2,0.008,,,,477.17,0,5,5,132.276,37.61,5.48302
CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,2.46,0.16,5.25,13.357575,9.291170704,415.16,2,7,5,115.6364,101.38,3.7543
Clc1ccc2c(Cl)ccnc2c1,3.57,,,,,196.98,0,1,0,51.763,12.89,3.5416
O=C(NN1C(=O)C2C3C=CC(C4CC34)C2C1=O)c1ccc(C(F)(F)F)cc1,2.07,0.205,,,6.164358709,376.1,1,3,2,85.4602,66.48,2.4033
S=c1nn[nH]n1-c1ccccc1,1.44975,,,,,178.03,1,4,1,46.5437,46.5,1.32489
CCN(CC)CCCl,1.35,,,,,135.08,0,1,4,38.508,3.24,1.567
CC1=NN(c2ccc(C)cc2)C(=O)C1,1.91494,,,,,188.09,0,2,1,56.391,32.67,2.10762
OC(c1ccccc1)(c1ccccc1)C12CC[N+](CCOCc3ccccc3)(CC1)CC2,5.03,0.11,,,,428.26,1,2,8,127.9932,29.46,5.14
CO[PH](=O)OC,-0.43,,,,,110.01,0,3,2,23.0195,35.53,0.6689
NC(=S)Nc1cccc2ccccc12,1.65,,,,,202.06,2,1,1,64.3561,38.05,2.4953
C=C(C)C(=O)OCCO,0.47,,,,,130.06,1,3,3,32.8588,46.53,0.098
NC(=O)Cc1cccc2ccccc12,0.98,,,,,185.08,1,1,2,56.8464,43.09,1.8676
CCOC(=O)C(N)CS,0.5,,,,,149.05,2,4,3,38.4614,52.32,-0.1934
CCC(C)C(=O)OC,1.91,,,,,116.08,0,2,2,31.471,26.3,1.2055
CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1,3.81,0.02,,,,719.43,4,8,20,198.1648,158.47,2.5835
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1,5.1,,,,,505,2,4,4,108.6179,80.32,6.4396
COc1ccc(CC(C)(C)NCC(O)c2cc(O)cc3c2OCC(=O)N3)cc1,1.19,0.4,,,16.746875,386.18,4,6,7,105.971,100.05,2.376
COC(=O)C1C(C)=NC(C)=C(C(=O)OCC(C)=O)C1c1ccccc1[N+](=O)[O-],2.92,,,,,388.13,0,8,6,98.7924,125.17,2.3483
O=C(Oc1cccc2cccnc12)c1ccccc1,3.99,,,,,249.08,0,3,2,73.1435,39.19,3.454
c1ccc2c(c1)[nH]c1ccccc12,3.6,,,,,167.07,1,0,0,55.8047,15.79,3.3211
c1ccc2c(c1)Cc1ccccc1-2,4.18,0.01567,12.08,30.735144,,166.08,0,0,0,54.684,0,3.2578
CCOC(=O)CP(=O)(OCC)OCC,0.51,,,,,224.08,0,5,7,52.3585,61.83,1.8156
O=[N+]([O-])c1cccc2ccccc12,3.17,,,,,173.05,0,2,1,50.6024,43.14,2.748
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,6.16,,,,,537.96,0,0,7,51.686,0,7.1934
COP(=S)(OC)SCn1nnc2ccccc2c1=O,2.75,0.2137,32.63,83.020509,,317.01,0,8,5,79.692,66.24,1.9995
COc1cnc(-n2cnc(C)n2)c2c1c(C(=O)C(=O)N1CCN(C(=O)c3ccccc3)CC1)cn2COP(=O)(O)O,-0.13,0.116,,,16.06468139,583.16,2,11,8,142.3241,182.21,1.16812
Cc1nc2n(c(=O)c1CCN1CCC(C(=O)c3ccc(F)cc3)CC1)CCS2,3.29,,,,,401.16,0,6,5,107.5565,55.2,2.93392
COc1ccc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O,1.82,,1.89,4.808727,,569.26,4,6,11,159.0553,164.63,4.15904
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)F)c(Cl)c1,5.68,,,,,459.98,2,3,5,90.8839,67.43,5.4702
CN(CCN1CCC(OC(=O)Nc2ccccc2-c2ccccc2)CC1)C(=O)c1ccc(CN2CCC(C(N)=O)CC2)cc1,3.22,0.29,,,,597.33,2,6,10,172.0416,108.21,4.836
N#Cc1ccc(N(CC(N)=O)CC(F)(F)F)cc1C(F)(F)F,2.82,,,,,325.06,1,3,4,63.6214,70.12,2.43108
OCC1OC(c2ccc(Cl)c(Cc3ccc(OC4CCOC4)cc3)c2)C(O)C(O)C1O,1.66,0.138,,,7.231901144,450.14,4,7,6,113.2722,108.61,1.6134
O=C(O)c1cn(C2CC2)c2cc(Cl)c(F)cc2c1=O,2.99,,,,,281.03,1,3,2,68.4063,59.3,2.8271
OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0.5,0.7109,1.832,4.6611576,0.026992834,306.1,1,7,5,70.2988,81.65,0.7358
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCC1=C(C)C(=O)c2ccccc2C1=O,7.29,,,,,444.3,0,2,11,140.824,34.14,8.9179
CCN1C(=O)NC(c2ccccc2)C1=O,1.05,,,,,204.09,1,2,2,55.1017,49.41,1.2994
CN1C(=O)CC(c2ccccc2)C1=O,0.88,,,,,189.08,0,2,1,51.577,37.38,1.1589
COc1cc(S(C)=O)ccc1-c1nc2ccncc2[nH]1,1.25,0.48,,,,287.07,1,4,3,78.2091,67.87,2.3709
O=NN(c1ccccc1)c1ccccc1,3.13,0.04368,8.288,21.0871584,,198.08,0,2,3,60.818,32.67,3.5061
CCOc1nc2cccc(C(=O)OCc3oc(=O)oc3C)c2n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1,6.03,0.01,,,,568.16,1,11,9,149.1002,155.59,4.70522
N#CC(c1ccccc1)c1ccccc1,3,,,,,193.09,0,1,2,60.34,23.79,3.34208
CCn1c2ccccc2c2ccccc21,4.49,,,,,195.1,0,1,1,65.118,4.93,3.8144
O=C(O)c1ccccc1-n1cc(C(=O)O)c(=O)c2cc(Nc3c(F)cc(F)cc3Cl)c(Cl)cc21,4.27,,,,,504.01,3,5,5,123.1243,108.63,5.7157
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(OC(F)F)cc(OC(F)F)n1,2.12782,,,,,468.04,2,9,8,92.4177,145.81,1.9764
CCn1c2ccccc2c2cc([N+](=O)[O-])ccc21,3.7,,,,,240.09,0,3,2,71.7724,48.07,3.7226
Oc1ccc(CCNCCCCCCNCCc2ccccc2)cc1O,3.58,,,,,356.25,4,4,13,107.829,64.52,3.6226
CCOc1cc([N+](=O)[O-])c(OCC)cc1N1CCOCC1,2,,,,,296.14,0,6,6,78.4664,74.07,2.2288
CCCC(CC)CCCCCCCN,5.15,,,,,199.23,1,1,10,65.4454,26.02,4.112
O=[N+]([O-])c1ccccc1-c1ccccc1,3.77,,,,,199.06,0,2,2,58.5324,43.14,3.2618
CCN(C(=O)N(CC)c1ccccc1)c1ccccc1,4.08,,,,,268.16,0,1,4,84.32,23.55,4.1594
CCCN1CCCC(c2cccc(O)c2)C1,3.07,,,,,219.16,1,2,3,66.8128,23.47,2.9816
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1,0.2,,,,,390.09,2,6,6,96.4635,113.01,0.5308
Cc1coc2ccccc2c1=O,2.45,,,,,160.05,0,2,0,47.221,30.21,2.10142
Cc1ccccc1N=Nc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1,5.31,,,,,380.16,1,5,4,116.3228,69.67,7.99304
COc1ccc2c(c1)c(CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C)c(C)n2C(=O)c1ccc(Cl)cc1,7.93,,,,,561.26,0,5,12,164.4835,57.53,8.80512
CCCN1CCCC2Cc3n[nH]cc3CC21,1.99,,,,,219.17,1,2,2,64.3717,31.92,1.9989
CCCCOc1cc(C(=O)NCCN(CC)CC)c2ccccc2n1,4.4,,,,,343.23,1,4,10,102.2672,54.46,3.4853
O=C(O)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.6,,,,,403.03,3,6,6,100.719,125.46,2.8944
CCCCOC(=O)COC(=O)c1ccccc1C(=O)OCCCC,3.67,,,,,336.16,0,6,10,87.782,78.9,3.1436
CCCCOC(=O)c1ccccc1C(=O)OCC(CC)CCCC,5.6,,,,,334.21,0,4,11,95.221,52.6,5.0167
CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,4.82,3.22E-06,427,1086.4161,,312.14,0,4,7,87.194,52.6,4.0005
Cn1nnc(-c2ccc(-c3ccc(N4CC(COP(=O)(O)O)OC4=O)cc3F)cn2)n1,4.89,0.2,,,2.855723864,450.09,2,9,6,103.0341,152.79,1.5127
Cn1nnc(-c2ccc(-c3ccc(N4CC(CO)OC4=O)cc3F)cn2)n1,2.15,0.11,,,2.855723864,370.12,1,8,4,92.1238,106.26,1.3957
O=C([O-])c1cc2cc(Cc3cccnc3)ccc2o1.[Na+],-0.0388438,,,,,275.06,0,4,3,67.5875,66.16,-1.2139
Cn1nnc2c(C(N)=O)ncn2c1=O,-0.6,0.85,,,1.039169785,194.06,1,7,1,44.5409,108.17,-2.0781
CCCC(c1cc(C(C)(C)C)c(O)cc1C)c1cc(C(C)(C)C)c(O)cc1C,7.98,,,,,382.29,2,2,4,119.8386,40.46,7.24164
CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,4.79,0.01614,42.12,107.165916,,352.13,0,2,4,104.0355,33.2,5.4257
C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1,3.7,0.02893,6.959,17.7057837,,315.1,0,3,4,83.708,30.71,1.9885
N=C(N)NCCCCCCC(=O)NC(O)C(=O)NCCCCNCCCN,0.33,,,,,387.3,8,6,17,105.9361,178.38,-1.31063
C=CCN1CCC23c4c5ccc(O)c4OC2C(OCCOCCOCCOCCOCCOCCOCCOC)CCC3(O)C1C5,1.36,0.958,,,,651.36,2,12,24,168.7936,126.77,1.8635
O=C1OC(=O)c2ccccc21,1.6,,,,,148.02,0,3,0,36.188,43.37,0.9972
Brc1cc(Oc2cc(Br)c(Br)c(Br)c2Br)c(Br)c(Br)c1Br,8.39,,,,,793.36,0,1,2,114.558,9.23,9.5789
O=C1OC(=O)C2CC=CCC12,0.25,,,,,152.05,0,3,0,36.453,43.37,0.6522
O=C1OC(=O)C2CCCCC12,0.99,,,,,154.06,0,3,0,36.547,43.37,0.8762
CCCN=C1SC(=Cc2ccc(OCC(O)CO)c(Cl)c2)C(=O)N1c1ccccc1C,4.49,0.01,,,32.85121482,460.12,2,6,8,126.8656,82.36,4.26732
CCC1(O)CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,2.13,0.47,,,,342.19,2,5,4,96.5806,65.82,2.5121
CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,2.83,,,,,556.75,2,2,2,85.856,66.4,3.157
O=C(O)Cc1c(Cl)ccc(Cl)c1Cl,3.2,,,,,237.94,1,1,2,52.8118,37.3,3.2739
CC(=O)OC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1,4.08,,,,,330.22,0,3,1,92.264,43.37,4.45
Cc1cc(C)n(CO)n1,0.33,,,,,126.08,1,3,1,33.9198,38.05,0.44974
NC(=O)c1ccc2c(c1O)C13CCN(CC4CC4)C(C2)C1(O)CCC(=O)C3,0.29,0.72,,,8.50672253,370.19,3,5,3,98.5165,103.86,1.2534
CCc1c(Br)c(Br)c(Br)c(Br)c1Br,5.62,,,,,495.63,0,0,1,74.32,0,6.0615
O=C(c1ccccc1)c1cc(Cl)ccc1O,3.44,,,,,232.03,1,2,2,62.9913,37.3,3.2766
COC1COCCC1NC1CCC(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)(C(C)C)C1,4.29,,,,,469.26,1,5,5,116.4267,63.69,3.5735
Cc1cc(C)cc(C(=O)OC2CC3CCC(C2)N3C)c1,3.21,,,,,273.17,0,3,2,78.9265,29.54,3.08544
Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O,4.81,,4.04,10.278972,,348.13,1,3,4,98.8178,55.12,4.31242
Clc1ccc(COc2ccc(Br)cc2CN2CCOCC2)cc1,3.35,,54.95,139.809285,,395.03,0,3,5,96.022,21.7,4.5137
CCCCN1C=CN(C)C1,1,,,,,140.13,0,2,3,43.384,6.48,1.4626
Cn1c(=O)cc(N2CCCC(N)C2)n(Cc2ccccc2C#N)c1=O,1.16,0.8,,,0.478934456,339.17,1,7,3,95.6244,97.05,0.39448
C=CCC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21C,3.11,,,,,310.19,1,2,2,91.8088,37.3,4.2756
CN(C)CC=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC1CCOC1,3.76,0.05,,,,485.16,2,7,8,130.4064,88.61,4.3899
CCCSc1cc(OC)c(CCN)cc1OC,2.68,,,,,255.13,1,4,7,73.3194,44.48,2.7071
CN1CCN(CCCN2c3ccccc3Sc3ccccc32)CC1,4,,,,,339.18,0,4,4,102.567,9.72,3.9268
CP(=O)(O)OCCC[Si](O)(O)O,-0.31,,,,,216.02,4,5,5,43.5357,107.22,-0.8759
COc1cc(N)c(Cl)cc1C(=O)NC1CCNCC1OC,1.21,0.63,,,,313.12,3,5,4,81.9543,85.61,1.0375
COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,4.8,0.003,6.76,17.199468,127.7158549,501.17,2,6,8,136.6894,98.78,5.5408
COC1CC(OC2CC(C3OC(C)(O)C(C)CC3C)OC2C2(C)CCC(C3(C)CCC4(CC(O)C(C)C(C(C)C5OC(O)(CC(=O)O)C(C)C(OC)C5OC)O4)O3)O2)OC(C)C1OC,2.82,,,,,916.54,4,16,13,227.7642,208.75,4.3169
CN1C(=O)C(O)N=C(c2ccccc2Cl)c2cc(Cl)ccc21,2.85,0.12,,,,334.03,1,3,1,87.9598,52.9,3.1256
CCOP(=O)([O-])OCC.CCn1cc[n+](C)c1,-0.64,,,,,264.12,0,5,5,62.1405,67.4,0.8603
CN1CCCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,4.52,,,,,314.15,0,2,3,93.424,6.48,4.0669
CC(O)C1C(=O)N2C(C(=O)O)=C(COC(N)=O)SC12,-0.57,0.72,,,,288.04,3,6,4,63.593,130.16,-0.71
CN1C(=CC=O)C(C)(C)c2ccccc21,2.43741,,,,,201.12,0,2,1,62.018,20.31,2.4968
O=C1CC(c2ccc(Cl)cc2)CC(=O)N1,1.97,,,,,223.04,1,2,1,56.5767,46.17,1.8602
CC(=CCC1=C(C)C(=O)c2ccccc2C1=O)CCCC(C)CCCC(C)CCCC(C)C,9.44,,,,,450.35,0,2,14,140.896,34.14,9.1576
CC(C)=CCC1C(=O)C(=O)c2ccccc2C1=O,2.96,,,,,242.09,0,3,2,67.648,51.21,2.6072
CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCC,9.05,,,,,446.34,0,4,20,132.227,52.6,8.2816
CCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCC,7.72,,,,,418.31,0,4,18,122.993,52.6,7.5014
CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,6.81,2.71E-06,27.7,70.47711,,334.21,0,4,12,95.291,52.6,5.1608
CCCCOC(=O)c1ccccc1C(=O)OCCCC,4.61,0.028,42.5,108.13275,,278.15,0,4,8,76.823,52.6,3.6004
CCOC(=O)COC(=O)c1ccccc1C(=O)OCC,2.05,,,,,280.09,0,6,6,69.314,78.9,1.5832
CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,4.11,0.000435,345,877.7835,,278.15,0,4,6,76.683,52.6,3.3122
CC(C)(O)C1CCC(C)(C2C(O)CC3(C)C4CC(OC5OC(CO)C(O)C(O)C5O)C5C(C)(C)C(OC6OCC(O)C(O)C6O)CCC56CC46CCC23C)O1,,0.14,,,,784.46,9,14,7,193.7402,228.22,0.7241
CCOC(=O)c1ccccc1C(=O)OCC,2.44,0.19,42.5,108.13275,,222.09,0,4,4,58.355,52.6,2.04
O=C1c2ccccc2C(=O)c2ccccc21,3.39,,,,,208.05,0,2,0,59.749,34.14,2.462
CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,2.19,0.017,2.336,5.9434848,9.409157346,300.07,1,3,1,82.9498,52.9,2.4722
O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,2.39,0.09,0.7399,1.88252757,18.65212528,320.01,2,3,1,83.1795,61.69,3.1013
O=C(O)CSCC(=O)NC1CCSC1=O,0.08,,,,,249.01,2,5,5,58.9735,83.47,-0.0475
N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O,1.46,,,,,225.93,0,4,0,46.998,81.72,1.17116
Cc1ccc2c(c1)C(=O)c1ccccc1C2=O,3.34,,,,,222.07,0,2,0,64.486,34.14,2.77042
CCc1ccc2c(c1)C(=O)c1ccccc1C2=O,4.36,,,,,236.08,0,2,1,69.127,34.14,3.0244
Nc1nc(N)nc(-c2cc(Cl)ccc2Cl)n1,1.97,,,,,255.01,2,5,1,64.1078,90.71,2.0098
COc1cc([N+](=O)[O-])c(F)cc1Cl,2.57751,,,,,204.99,0,3,2,44.6164,52.37,2.3959
COC(=O)c1cc(Cl)ccc1NS(=O)(=O)C(F)(F)F,2.52,,,,,316.97,1,4,3,61.389,72.47,2.3881
O=C(O)c1ccc(OCCN2CCCCC2)cc1,2.47,,,,,249.14,1,3,5,69.1873,49.77,2.2495
O=S(c1cc(Cl)cc(Cl)c1O)c1cc(Cl)cc(Cl)c1O,3.75,,,,,369.88,2,3,2,80.928,57.53,4.8781
O=C(O)c1ccccc1-c1ccc(C(F)(F)F)cc1,3.57,,,,,266.06,1,1,2,63.8393,37.3,4.0706
CC(C)(C)OC(=O)c1ncn2c1C1CCCN1C(=O)c1c(Br)cccc1-2,2.92,,,,,417.07,0,5,1,99.444,64.43,3.8808
CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C,4.81,0.0167,33.2,84.47076,,429.27,1,3,2,129.4318,40.54,5.4065
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,3.58,,,,,373.16,2,4,5,104.6236,67.59,3.3252
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)c2cc1C,0.09,,,,,785.16,9,21,13,176.8337,362.93,-2.42396
CCOC(=O)Oc1c(OC)cc(C(=O)OC2CC3CN4CCc5c([nH]c6cc(OC)ccc56)C4CC3C(C(=O)OC)C2OC)cc1OC,3.51,,,,,666.28,1,12,9,171.7852,144.08,4.6978
Oc1ccc(C2(c3ccc(O)cc3)CCCCC2)cc1,4.08,,,,,268.15,2,2,2,80.0786,40.46,4.348
O=C1CCC(c2ccc(-n3ccnc3)cc2)N=N1,0.96,,,,,240.1,0,4,2,65.402,59.61,2.686
CCN1CCCC1CNC(=O)c1c(O)c(Cl)cc(Cl)c1OC,2.76,0.06,,,,346.09,2,4,5,87.281,61.8,2.9217
Cc1ccc(C2OC(CO)C(O)C(O)C2O)cc1Cc1ccc(-c2ccc(F)cc2)s1,2.92,0.01,,,108.8469962,444.14,4,6,5,116.4182,90.15,2.96832
Oc1ccc2ccccc2c1N=Nc1ccccc1,3.87,0.00277,0,,,248.09,1,3,2,76.2308,44.95,4.9608
CC=C(C(=CC)c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1,5.46,,,,,350.15,0,4,5,102.804,52.6,5.044
CCCCC1C(=O)NC(=O)N(C2CCCCC2)C1=O,2.6,,,,,266.16,1,3,4,70.2727,66.48,2.2039
CC=C(C(=CC)c1ccc(O)cc1)c1ccc(O)cc1,4,,,,,266.13,2,2,3,83.5156,40.46,4.6046
CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,4.27,0.00772,14,35.6202,,270.16,2,2,5,82.2776,40.46,4.7852
c1ccc(-c2ccccc2-c2ccccc2)cc1,5.72,,,,,230.11,0,0,2,77.314,0,5.0206
CN(C(=O)C1C(=O)c2ccccc2N(C)C1=O)c1ccccc1,2.11,,,,,308.12,0,3,2,87.5245,57.69,2.1249
O=C(O)c1c(Cl)ccc2cc(Cl)cnc12,2.77,0.02799,0,,,240.97,1,2,1,58.7223,50.19,3.2398
COC(=O)c1ccc2cc(C(=O)OC)ccc2c1,2.54,,,,,244.07,0,4,2,66.627,52.6,2.413
Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,2.57,0.45,1.4,3.56202,0.554895998,255.01,2,5,1,64.1078,90.71,2.0098
Nc1ccc(C(=O)N2CC3CC(CN(Cc4ccccc4)C3)C2)cc1,2.78,,,,,335.2,1,3,3,100.0739,49.57,2.8629
O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO,-0.85,,,,,261.1,3,9,6,60.4794,126.69,-3.8514
CC(C)OC(=O)C(O)(CC(=O)O)CC(=O)O,-0.08,,,,,234.07,3,5,6,50.6834,121.13,-0.3815
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(OC(=O)c1ccco1)C(=O)CCl,3.9,0.01,,,,520.14,1,6,4,130.2283,93.81,4.8692
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)CN(C)C(C)C(O)C1(C)O,4.02,0.88,,,7.787107259,748.51,5,14,7,194.179,180.08,1.9007
O=P(O)(Oc1ccccc1)Oc1ccccc1,2.19,,,,,250.04,1,3,4,63.9653,55.76,3.2448
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(CC(O)C(O)C(O)CO)c2cc1C,-1.46,,,,,376.14,5,9,5,95.6209,161.56,-1.72356
C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,4.1,0.003404,28.31,72.029133,,394.14,0,6,3,105.9045,63.22,3.7033
Nc1nc2ccccc2n1Cc1ccc(F)cc1,3.05,,,,,241.1,1,3,2,69.6474,43.84,2.8059
C=CC1CN2CCC1CC2C(OC(=O)OCC)c1ccnc2ccc(OC)cc12,4.39,,,,,396.2,0,6,6,110.915,60.89,4.354
Oc1c(I)cc(I)c2cccnc12,3.54,,,,,396.85,1,2,0,68.8418,33.12,3.1496
Cn1cnc2c1c(=O)[nH]c(=O)n2C,-0.77,0.955,396,1007.5428,,180.06,1,5,0,46.5757,72.68,-1.0397
COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-],3.67,,,,,268.11,0,5,3,69.7398,95.51,3.11752
CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1,4.3,0.01947,2.587,6.5821041,,325.07,1,4,3,86.1128,50.94,3.99
O=[N+]([O-])c1ccc(Nc2ccccc2)cc1,3.74,,,,,214.07,1,3,3,62.8211,55.17,3.3384
Cc1ccc(-c2nc3ccccc3o2)cc1,3.60058,,,,,209.08,0,2,1,64.182,26.03,3.80322
Oc1cccc2c(O)cccc12,1.94,,,,,160.05,2,2,0,47.2776,40.46,2.251
CCCCCCCCCCCCCCCCSCC(COC)COP(=O)([O-])OCC[N+](C)(C)C,5.88,,,,,525.36,0,6,26,145.4129,67.82,6.6713
O=C(c1ccccc1O)c1ccccc1O,2.89,,,,,214.06,2,3,2,59.6461,57.53,2.3288
OCC(CO)NC1CC(O)(CO)C(O)C(O)C1O,-2.67,,,,,267.13,8,8,5,59.5563,153.64,-4.4924
Cc1cccc(C)c1NC(=O)CN1CCCCCC1,2.74,,,,,260.19,1,2,3,79.4537,32.34,3.11794
CCC(CCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C)C(C)C,9.23,,,,,414.39,1,1,6,128.2168,20.23,8.0248
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1,1.69,,,,,452.23,2,5,11,124.7685,95.94,2.6096
CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12,1.72,0.23,5.452,13.8715236,13.05650685,374.21,3,5,2,99.5954,94.83,1.8036
N=C(N)NC(=N)NCCc1ccccc1,-0.83,,,,,205.13,5,2,3,60.9252,97.78,0.23654
Cc1c(Cl)cccc1[N+](=O)[O-],3.09,,,,,171.01,0,2,1,42.8434,43.14,2.55662
COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(CC(NCCCC(=O)O)c3ccccc3)c2=O)c1F,3.14,0.2,,,,631.21,2,7,12,156.2045,102.56,5.53502
CCNc1nc(NC(C)C)nc(SC)n1,2.98,0.003952,31.51,80.170893,,227.12,2,6,5,64.5304,62.73,1.8456
Cc1cccc([N+](=O)[O-])c1C,2.83,3.21E-08,523,1330.6689,,151.06,0,2,1,42.5704,43.14,2.21164
Cc1cccc(C(=O)O)c1O,2.86,,,,,152.05,2,2,1,39.8031,57.53,1.39882
O=Cc1c(Cl)cccc1Cl,2.85,,,,,173.96,0,1,1,41.8495,17.07,2.8059
Cc1c[nH]c2ccccc12,2.6,,,,,131.07,1,0,0,43.0357,15.79,2.47632
c1cc2c3c(cccc3c1)CC2,3.92,0.04533,4.846,12.3296778,,154.08,0,0,0,51.356,0,2.9384
CCCC=CC=CC(=O)OC1C(=CC(=O)OC)CC2CC(C(C)O)OC(=O)CC(O)CC3CC(OC(C)=O)C(C)(C)C(O)(CC4CC(=CC(=O)OC)CC(C=CC(C)(C)C1(O)O2)O4)O3,2.94,,,,,904.45,4,17,9,228.3322,240.11,4.2799
COc1cc(CCN)cc(OC)c1OC,0.78,,,,,211.12,1,4,5,58.8564,53.71,1.2136
CC(C)CC(=O)C1C(=O)c2ccccc2C1=O,3.26,,,,,230.09,0,3,3,63.055,51.21,2.297
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CN(C)C)c1ccccc1CC2,0.24,,,,,367.19,1,4,4,106.6367,61.88,3.5799
Cc1ccc2ccc3ccccc3c2c1,5.13626,,,,,192.09,0,0,0,66.191,0,4.30142
Cc1cccc2c1ccc1ccccc12,5.08,,,,,192.09,0,0,0,66.191,0,4.30142
CC(C)(C)C(=O)C1C(=O)c2ccccc2C1=O,3.08,,,,,230.09,0,3,1,63.055,51.21,2.297
Oc1ccc(Oc2ccccc2)cc1,3.35,,,,,186.07,1,2,2,54.6228,29.46,3.1845
O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,4.9,,,,,394.07,1,3,4,90.0662,51.22,5.4232
O=S(=O)(O)c1cccc(S(=O)(=O)O)c1,-0.5,,,,,237.96,2,4,2,46.0712,108.74,0.18
CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1,1.36,0.35,,,2.225313251,1018.44,13,14,17,272.0538,332.22,-0.8054
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(F)c(Cl)c1F,4.56,,,,,379.97,2,2,2,79.2209,58.2,4.5117
CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C,1.06,,,,,594.15,2,11,7,140.4819,182.48,-0.5886
C=CCN1C(=O)C(CC(C)C)NC1=S,0.68,,,,,212.1,1,2,4,60.8867,32.34,1.3038
COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,2.29,0.00905,1.65,4.198095,,410.09,2,9,7,97.6957,145.81,0.9319
CN(C)CCOCCN(C)CCO,-0.14,,,,,190.17,1,4,8,53.9558,35.94,-0.5113
O=C1CCCCCCCCCCC1,4.1,,,,,182.17,0,1,0,55.794,17.07,3.8602
CCN(CC)CCSC(=O)C(c1ccccc1)c1ccccc1,3.73,,,,,327.17,0,3,8,99.98,20.31,4.4201
CCCCOC(=O)C(=O)Nc1cccc(-c2nnn[nH]2)c1,1.62,,,,,289.12,2,6,5,74.1104,109.86,1.1485
CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC,0.31,,,,,341.17,1,7,14,85.2797,67.41,1.1124
CC(N)C(O)c1ccc(O)c(O)c1,-1.48,,,,,183.09,4,4,2,48.3808,86.71,0.4784
CS(=O)(=O)O.N=C(N)c1ccc2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2c1,2.2,,,,,443.13,5,6,4,119.307,194.94,1.75197
O=C1C(=O)c2cccc3cccc1c23,1.95,,,,,182.04,0,2,0,52.609,34.14,2.2188
CC1OC(OC2C(O)C(OCCc3ccc(O)c(O)c3)OC(COC3OC(CO)C(O)C(O)C3O)C2OC(=O)C=Cc2ccc(O)c(O)c2)C(O)C(O)C1O,-1.24,,,,,786.26,12,20,13,179.7286,324.44,-3.1917
CC1(C)SC(C)(C)SC(C)(C)S1,5.55,,,,,222.06,0,3,0,65.01,0,4.4079
CC(=O)OC1CC(C)OC(C)O1,1.3,,863,2195.7309,,174.09,0,4,1,41.265,44.76,1.047
Nc1c(Br)cc([N+](=O)[O-])cc1Br,2.88,,,,,293.86,1,3,1,52.9088,69.16,2.702
CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1Cc2ccccc2CC1C(=O)O,2.62,0.32,,,,410.18,3,4,8,110.9043,106.94,2.0886
CC(=O)OC1CN2CCC1CC2,0.7,,,,,169.11,0,3,1,44.718,29.54,0.6437
Cc1ccc(S(=O)(=O)O)c(C)c1,1.08,,,,,186.04,1,2,1,45.7306,54.37,1.55014
O=S(=O)(NS(=O)(=O)C(F)(F)F)C(F)(F)F,1.77,,,,,280.93,1,4,2,33.0853,80.31,0.2752
CCc1c(C(=O)O)c(=O)cnn1-c1ccc(Cl)cc1,-2.18,,,,,278.05,1,4,3,71.1813,72.19,2.1465
CC(C)NC(C)Cc1ccc(I)cc1,3.29,,,,,303.05,1,1,4,70.5967,12.03,3.2202
O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,4.64,,819,2083.7817,,292.84,0,2,1,58.1464,43.14,4.8618
O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccccc1,4.27,,,,,340.11,0,3,4,98.327,51.21,4.083
O=C1OC(=O)C2C3C=CC(C3)C12,0.94,,,,,164.05,0,3,0,38.816,43.37,0.5081
Cc1c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1,6.19,,0,,,422.13,0,2,5,107.163,26.3,6.66242
CC1(C)CC(=O)CC(C)(C)N1,0.71,,,,,155.13,1,2,0,45.5347,29.1,1.4961
Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,3.45,0.08,3.271,8.3224053,23.55659299,307.17,0,3,3,92.5,37.61,3.24884
CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12,5.17,,,,,403.12,0,3,7,111.514,37.61,5.4992
Cc1cc(F)ccc1-c1cc(N2CCC(O)C2CO)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,5.9,,,,,613.22,2,5,6,146.0936,76.9,6.10622
CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2)C(C)C,4.3,,,,,410.19,0,7,8,109.323,68.31,4.0575
CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,3.94,0.0718,17.7,45.03411,,332.17,1,5,7,91.9362,73.59,4.0218
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1,0.64,,,,,479.08,3,13,7,112.3109,190.81,-1.19048
O=P(Cl)(Cl)c1ccccc1,3.14,,,,,193.95,0,1,1,45.3885,17.07,2.9826
CCCCCCOC(=O)CC(CC(=O)OCCCCCC)(OC(=O)CCC)C(=O)OCCCCCC,4.72,,,,,514.35,0,8,23,138.268,105.2,6.2192
O=C1c2ccccc2C(=O)c2c(Cl)cccc21,3.32,,,,,242.01,0,2,0,64.759,34.14,3.1154
Nc1nc2c(ncn2COC(CO)CO)c(=O)[nH]1,-1.66,0.99,,,0.707047806,255.1,4,8,5,61.6057,139.28,-1.9709
CNc1cccc2c1C(=O)c1ccccc1C2=O,4.09736,,,,,237.08,1,3,1,69.2957,46.17,2.5037
O=C1c2ccccc2C(=O)c2c1cccc2[N+](=O)[O-],3.33045,,,,,253.04,0,4,1,66.4034,77.28,2.3702
Cc1c(N)cccc1N,0.21,,,,,122.08,2,2,0,40.0038,52.04,1.15942
CCNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1,4.28,,,,,1281.64,17,14,32,341.8978,444.83,-0.55053
O=C1CCCCC1Cl,1.67,,,,,132.03,0,1,0,33.116,17.07,1.7369
Cc1ccc2c(c1N)C(=O)c1ccccc1C2=O,3.76,,,,,237.08,1,3,0,68.8984,60.16,2.35262
Cc1c[nH]cn1,0.23,,,,,82.05,1,1,0,23.3247,28.68,0.71812
O=C=NCCCCCCN=C=O,0.11,,,,,168.09,0,4,7,44.445,58.86,1.2184
CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1C2=Cc1ccc(Cl)cc1,9.55,,,,,527.15,1,2,10,151.5388,23.47,9.1517
O=C(COc1ccc(Cl)cc1)OCCNC12CC3CC(CC(C3)C1)C2,4.92,,,,,363.16,1,4,7,96.8117,47.56,3.8204
CC(=Cc1ccccc1)C=C1SC(=S)N(CC(=O)O)C1=O,2.73,,,,,319.03,1,4,4,87.7138,57.61,2.9187
CCCCCCCC(C)=O,3.14,,,,,142.14,0,1,6,44.057,17.07,2.9359
ClCCNCCCl,1.16,,,,,141.01,1,1,4,34.3097,12.03,1.0536
BrCC=CCBr,2.68,,,,,211.88,0,0,2,36.728,0,2.3324
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1,1.1,0.02305,14.58,37.095894,,401.06,2,8,7,93.1132,132.4,1.31662
CCOC(=O)OC1(C(=O)OCCl)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,2.61,0.02,,,0.698693721,466.18,1,7,4,115.6558,99.13,3.9165
COc1c2occc2c(OC)c2c(=O)cc(C)oc12,2.55,,,,,260.07,0,5,2,70.097,61.81,2.86482
O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1,2.61,0.00918,1.85,4.706955,,320.1,3,3,4,90.5599,77.76,3.9762
CCN(CC)c1ccc2c(-c3ccccc3C(=O)O)c3ccc(N(CC)CC)cc3[o+]c2c1,4.25,,,,,443.23,1,3,8,137.6443,55.08,6.9247
C#CC(O)CCCCC,1.5,,,,,126.1,1,1,4,38.9818,20.23,1.5608
C=CC(=O)OCCO,-0.21,,,,,116.05,1,3,3,28.2418,46.53,-0.2921
CCCCCC(O)CCC1C(O)CC2Cc3c(cccc3OCC(=O)O)CC21,3,0.09,,,42.07645475,390.24,3,4,10,107.4574,86.99,3.5832
O=C1OC(=O)c2cccc3cccc1c23,0.68,,,,,198.03,0,3,0,53.694,43.37,2.1504
O=C1NC(=O)c2cccc3cccc1c23,1.96,,,,,197.05,1,2,0,55.7447,46.17,1.7234
CC(=O)CC(c1ccc(Cl)cc1)C1C(=O)Oc2ccccc2C1=O,2.64,,,,,342.07,0,4,4,89.3885,60.44,3.8208
O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1,-0.1,0.97,,,,339.18,4,6,8,88.269,103.29,-0.2367
CC1(C)CON(Cc2ccccc2Cl)C1=O,2.5,0.1734,3.038,7.7295834,,239.07,0,2,2,61.735,29.54,2.64
CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.CCCCCCCCCCCCc1ccccc1S(=O)(=O)[O-],8.69,,,,,724.6,0,3,34,222.1432,57.2,15.1595
CCCCCCCCCCCCCC[PH](CCCC)(CCCC)CCCC,8.16,,16.7,42.48981,,400.42,0,0,22,133.585,0,9.8377
O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21,3.03,,,,,240.04,2,4,0,63.0786,74.6,1.8732
Cc1ccc(C(=O)C(=O)O)cc1C,1.69,,,,,178.06,1,2,2,47.8823,54.37,1.57074
O=C1c2ccc(O)c(O)c2C(=O)c2c(O)ccc(O)c21,1.85981,,,,,272.03,4,6,0,66.4082,115.06,1.2844
O=C1c2c(O)ccc([N+](=O)[O-])c2C(=O)c2c([N+](=O)[O-])ccc(O)c21,2.37,,,,,330.01,2,8,2,76.3874,160.88,1.6896
O=C1c2ccccc2C(=O)c2c(O)c(O)cc(O)c21,2.54,,,,,256.04,3,5,0,64.7434,94.83,1.5788
CC(C)(C)C(=O)C(=O)O,0.91,,,,,130.06,1,2,1,32.0978,54.37,0.6862
Nc1c(Br)cc(Br)c2c1C(=O)c1ccccc1C2=O,3.57,,,,,378.88,1,3,0,79.5614,60.16,3.5692
Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1,3.76,,,,,329.11,2,4,2,95.8755,66.4,4.21962
C=C(C)C(C)=O,0.821094,,,,,84.06,0,1,1,25.495,17.07,1.1515
CCC(C)(C)NCC(O)COc1ccccc1C(=O)CCc1ccccc1,3.98,0.017,,,,369.23,2,4,11,109.41,58.56,4.02
C=CCN1CC(C(=O)N(CCCN(C)C)C(=O)NCC)CC2c3cccc4[nH]cc(c34)CC21,3.03,0.59,,,,451.29,2,4,8,132.3654,71.68,3.1939
CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl,4.53,,9.915,25.2267345,,366.09,1,5,9,88.4354,74.44,4.3906
COP(=O)(O)OC,-0.9,,,,,126.01,1,3,2,23.8433,55.76,0.3796
CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,1.45,0.2895,2.351,5.9816493,,289.14,2,4,4,78.497,91.65,1.6333
CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,1.86,0.1513,2.457,6.2513451,,311.13,2,4,3,86.625,91.65,2.2241
CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O,0.22,0.9231,0.3874,0.98566182,,261.11,2,4,3,69.119,91.65,1.0709
O=C1NC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)NC5=O,4.17611,,,,,390.06,2,4,0,111.2454,92.34,3.5044
O=C1OC(=O)c2ccc3c4c(ccc1c24)C(=O)OC3=O,1.66,,,,,268,0,6,0,63.44,86.74,1.461
O=C(O)c1cc(O)c2c(c1)C(C1c3cc(C(=O)O)cc(O)c3C(=O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc31)c1cccc(OC3OC(CO)C(O)C(O)C3O)c1C2=O,1.13,,,,,862.2,12,18,9,202.3576,347.96,-1.0956
CC(CCC(=O)O)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C,3.1,,,,,402.24,1,4,4,107.0378,88.51,4.0733
C1C2OC2C2C1C1CC2C2OC12,1.93,,,,,164.08,0,2,0,40.516,25.06,0.807
Cc1cccc(C)c1[N+](=O)[O-],2.95,,,,,151.06,0,2,1,42.5704,43.14,2.21164
FCC(F)(F)F,0.83,0.8572,0.101,0.2569743,,102.01,0,0,0,12.03,0,1.5182
CCn1ccnc1CC1COc2ccccc2O1,2.31,,,,,244.12,0,4,3,67.958,36.28,2.2855
Nc1ccc2ccccc2c1S(=O)(=O)O,-1.15,,,,,223.03,2,3,1,58.175,80.39,1.6687
Cc1c([N+](=O)[O-])c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-],3.85,,,,,297.1,0,6,3,74.5792,129.42,3.32554
CC(=O)c1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,4.3,,,,,294.12,0,5,3,77.9293,103.35,3.61994
CC(=O)SCC(Cc1ccccc1)C(=O)NCC(=O)OCc1ccccc1,3.61,,,,,385.13,1,5,9,106.0227,72.47,2.9846
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,3.16,0.23,,,,747.48,4,14,8,191.0482,182.91,2.4397
COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCOc2ccc(F)cc2)CC1OC,4.22,0.02,,,,465.18,2,6,9,122.0366,86.05,3.3581
CC(O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,3.79,,,,,320.27,2,2,1,92.9046,40.46,4.387
Cc1scc2c1N(C(=O)CN1CCN(C)CC1)c1ccccc1NC2=O,1.95,,,,,370.15,1,5,2,104.5342,55.89,2.53432
CCOC(=O)c1ccc(OCCN2CC(O)C(O)C(O)C2CO)cc1,-0.11,,,,,355.16,4,8,7,88.3607,119.69,-0.9987
CC(C)(C)C(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,3.69,,,,,414.28,0,4,3,115.621,60.44,5.2929
CCOc1ccc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1,7.05,,,,,376.2,0,3,9,113.251,27.69,6.372
CNC(=O)c1cccc2c(Nc3ccc(NS(C)(=O)=O)cc3OC)c3cccc(C)c3nc12,4.4,0.0011,,,,464.15,3,6,6,132.1194,109.42,4.17972
CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4CC3CC12,-0.32,,,,,414.14,3,8,2,101.3585,155.07,-1.133
Cc1nc(C(=O)NCC(=O)O)c(O)c2ccc(Oc3ccccc3)cc12,1.85,0.01,,,9.210449674,352.11,3,5,5,94.6298,108.75,2.85552
CC1=C(C)C(=O)C(CCCCC#CCCCC#CCO)=C(C)C1=O,4.5,,,,,326.19,1,3,6,96.0448,54.37,3.5209
CN1C(=O)CCS(=O)(=O)C1c1ccc(Cl)cc1,3.51,,,,,273.02,0,3,1,65.3668,54.45,1.6155
CC(=O)N(c1onc(C)c1C)S(=O)(=O)c1ccc(N)cc1,0.72,0.15,,,0.626471137,309.08,1,6,3,77.1772,106.5,1.61544
Cc1oc(=O)oc1COC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,0.32,,,,,461.13,2,9,6,113.1701,145.08,0.83152
C=C(C)C(=O)OC,1.38,,,,,100.05,0,2,1,26.83,26.3,0.7355
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,3.14,,,,,785.35,5,13,2,213.1434,198.38,6.15784
O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,-0.1,,,,,357.1,4,6,7,90.2701,148.65,2.7103
CC(C=O)Cc1ccc(C(C)(C)C)cc1,3.94,,,,,204.15,0,1,3,64.074,17.07,3.3616
CC1(O)CCC(C(C)(C)O)CC1,2.75,,,,,172.15,2,2,1,48.8796,40.46,1.6985
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CCN(CC(=O)[O-])CC(=O)O.[Gd+3],,1,,,,548.04,2,11,16,79.6126,204.71,-6.6887
CC(=O)O.OCCCCCCBr,3.18,,,,,240.04,2,2,5,52.6576,57.53,2.0249
CC1(N)CCC(C(C)(C)N)CC1,2.1,,,,,170.18,2,2,1,52.8168,52.04,1.6313
NNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NN)cc2)cc1,1.97,,,,,358.04,4,7,6,81.9758,153.61,-0.2171
CCCC(CCC)C(=O)OC1CC2CCC(C1)[N+]2(C)C,4.09,,,,,282.24,0,2,6,81.3384,26.3,3.5158
COS(=O)(=O)c1ccc(C)cc1,2.52,,,,,186.04,0,3,2,45.3738,43.37,1.33012
CCC(=O)OC1(C(=O)SCF)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,4.1,0.1,,,2206.724017,500.18,1,6,4,120.8678,80.67,4.43
CC(C)(C)C1(CCc2ccc(Cl)cc2)CO1,5.98,,,,,238.11,0,1,3,67.911,12.53,4.0877
N=C(N)N=NC(C=Cc1ccc([N+](=O)[O-])o1)C=Cc1ccc([N+](=O)[O-])o1,2.96,,,,,360.08,2,8,7,89.3509,187.15,3.12987
CC(C)(OOC(C)(C)c1ccccc1)c1ccccc1,5.5,,,,,270.16,0,2,5,81.106,18.46,4.8052
CCNS(=O)(=O)c1ccc(C)cc1,1.61,,,,,199.07,1,2,3,52.0415,46.17,1.29322
O=S(=O)(Oc1ccc(Cl)cc1)c1ccccc1,3.64,,,,,268,0,3,3,65.7078,43.37,3.1077
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1,-0.01,,,,,523.03,3,12,8,125.2534,177.42,0.981
COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1,0.32,,,,,280.06,2,6,4,70.2469,107.2,0.8682
O=S(=O)(Oc1ccc(Cl)cc1)c1ccc(Cl)cc1,4.23,,,,,301.96,0,3,3,70.7178,43.37,3.7611
Nc1ccc(S(=O)(=O)Nc2ccc(Cl)nn2)cc1,1.56,,,,,284.01,2,5,3,68.7049,97.97,1.513
Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1,2.77,,,,,253.11,1,2,3,68.3735,46.17,2.60602
Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(F)cc1,4.08,0.01,,,,325.08,0,3,1,88.223,30.71,4.07644
Cc1nc2c([nH]1)c(=O)n(C)c(=O)n2Cc1ccco1,0.32,,,,,260.09,1,6,2,68.1417,85.82,0.37302
C=CC(=C)CCC=C(C)CCC=C(C)C=O,4.22,,,,,218.17,0,1,8,71.383,17.07,4.3805
CCC(=O)OC(C)(C)C1CC=C(C)CC1,4.26,,,,,210.16,0,2,3,61.56,26.3,3.4646
CC(=O)OC(C)(C)C1CC=C(C)CC1,3.96,,,,,196.15,0,2,2,56.943,26.3,3.0745
COC1CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C1OC,3.33,0.26,,,,856.53,3,16,12,221.6764,184.38,2.9792
O=C1c2c(O)cccc2C(OC2OC(CO)C(O)C(O)C2O)c2cc(CO)cc(O)c21,-0.29,,,,,434.12,7,10,4,102.2641,177.14,-0.9596
OCC(Cc1cccc(O)c1)C(CO)Cc1cccc(O)c1,2.62,,,,,302.15,4,4,7,84.7732,80.92,2.1
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=NOCOCCOC)C(C)C(O)C1(C)O,2.92,,,,,836.52,5,17,13,212.466,216.89,2.2096
COS(=O)(=O)c1ccccc1,2.10529,,,,,172.02,0,3,2,40.6368,43.37,1.0217
CC(C)(OO)c1ccccc1,2.44,,,,,152.08,1,2,2,43.1818,29.46,2.4113
O=C(O)c1ccc(S(=O)(=O)N(Cl)Cl)cc1,1.4,,,,,268.93,1,3,3,54.1321,74.68,1.6831
COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1,3.54,0.243,20.05,51.013215,,518.16,2,7,7,141.1859,131.69,3.92892
CCN1CCCC1CNC(=O)c1c(OC)ccc(Br)c1OC,2.1,0.16,,,4.019325658,370.09,1,4,6,89.8482,50.8,2.6804
Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,0.97,0.295,0,,,248.06,2,4,2,67.1606,86.18,1.6838
O=C1c2ccccc2C(=O)C1c1ccc2cc(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c2n1.[Na+].[Na+],-0.72,,,,,476.96,0,9,3,95.5134,161.43,-4.7862
CN=C1C=CC(=C(c2ccc(N(C)C)cc2)c2ccc(N(C)C)cc2)C=C1,4.52,,,,,357.22,0,3,4,119.199,18.84,4.8173
C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C(=O)OC)C2(C)C)CC1=O.C=CC=CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,4.28,,,,,700.4,0,8,13,199.042,113.04,8.2695
O=C1c2ccccc2C(=O)C1c1ccc2ccccc2n1,2.05,,,,,273.08,0,3,1,79.587,47.03,3.3976
CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(Cl)cc21,4.13,,,,,360.11,0,3,5,101.568,23.55,5.2012
C=C1C(C)(C)C2(Cl)C(Cl)C1(Cl)C(Cl)(Cl)C2(Cl)Cl,5.76,,,,,373.85,0,0,0,78.604,0,5.5064
C=C1C(CCl)(CCl)C2(Cl)C(Cl)C(Cl)C1(Cl)C2(Cl)Cl,5.62,,,,,407.81,0,0,2,83.9,0,5.3777
O=S(=O)(c1ccccc1)c1ccc(Cl)cc1,2.19,,,,,252,0,2,2,63.3458,34.14,3.1728
CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,3.9,0.041,16.22,41.268546,,313.07,1,4,6,79.9058,50.94,3.6629
Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O,3.87,,191,485.9613,,256.15,2,2,2,77.8156,40.46,4.04054
CC(C)(c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1,7.15,0.00598,18.7,47.57841,,363.96,2,2,2,88.3816,40.46,6.0373
CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,6.66,0.00107,50.5,128.48715,,539.76,2,2,2,99.1416,40.46,6.4737
c1ccc2c(c1)OCC(C1=NCCN1)O2,1.63,,,,,204.09,1,4,1,56.6577,42.85,0.8281
CCCCCCCCCCCCCCCC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,10.22,,,,,524.46,0,2,20,167.397,26.3,11.5425
CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,5.2,0.00968,33.9,86.25177,,382.14,0,3,1,106.948,42.43,4.8878
C=CCCC(=O)C=CC1C(C)=CCCC1(C)C,4.92,,,,,232.18,0,1,5,73.84,17.07,4.4604
CN(C(=O)CC(=O)N(C)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I)c1c(I)c(C(=O)NC(CO)C(O)CO)c(I)c(C(=O)NC(CO)C(O)CO)c1I,-2.74,1,,,,1625.73,16,18,24,286.3534,399.78,-3.8943
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,3.07,0.0369,9.89,25.163127,27.38095238,312.21,1,2,1,90.4928,37.3,3.8826
CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O,4.91,0.0166,11.4,29.00502,,250.19,2,2,4,76.4056,40.46,4.473
CCCCCOc1ccc(C2SC(=O)NC2=O)cc1OCC,3.74,,,,,323.12,1,5,8,86.5017,64.63,3.6784
CC(=O)C=CC1C(C)=CCC(C)C1(C)C,4.38,,,,,206.17,0,1,2,64.63,17.07,3.7601
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1,0.24,0.73,,,1.291264316,369.13,1,5,4,90.7683,65.78,1.6992
CC#CC1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,3.76,,,,,340.24,1,2,0,99.6568,37.3,4.5187
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,4.01,0.004357,24.76,62.996868,,463.95,1,6,4,87.2945,111.2,5.986
N#Cc1c(N(CC(=O)[O-])CC(=O)[O-])sc(C(=O)[O-])c1CC(=O)[O-].O.O.O.O.O.O.O.[Sr+2].[Sr+2],-1.62726,,,,,639.87,0,11,8,101.1071,408.05,-11.95262
CCCc1c(OCCCOc2ccc(OCC(=O)O)cc2)ccc(C(C)=O)c1O,4.36,,,,,402.17,2,6,12,107.2861,102.29,3.8586
Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,6.5,,24.81,63.124083,,418.06,0,2,4,81.559,26.3,5.55182
COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341,1.67,,,,,301.17,1,4,1,82.5578,41.93,1.7251
CC(C)[N+](=O)[O-],1.14,,,,,89.05,0,2,1,22.1304,43.14,0.6715
NCc1ccccc1Sc1ccccc1CO,2.39,,,,,245.09,2,3,4,70.8212,46.25,2.7888
CC(CNC(=O)c1cccnc1)NC(=O)c1cccnc1,1.58,,,,,284.13,2,4,5,77.7354,83.98,1.0249
CN(C)C(=O)Cl,-0.36,,,,,107.01,0,1,0,24.936,20.31,0.9068
COc1ccc(CCOC2CCCCC2N2CCC(O)C2)cc1OC,3.43,0.58,6.46,16.436178,6.106753564,349.23,1,5,7,97.4428,51.16,2.6407
COC(=O)CCC(=O)CN,-1.46,,,,,145.07,1,4,4,35.3114,69.39,-0.5326
NC(=S)C(N)=S,0.04,,,,,119.98,2,2,0,33.5708,52.04,-0.4414
C=C(C)C(N)=O,-1.11,,,,,85.05,1,1,1,24.0084,43.09,0.0478
O=C(Cl)C(Cl)Cl,1.43,,,,,145.91,0,1,1,26.354,17.07,1.5555
C=CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOCC(=O)O)c3csc(N)n3)C2SC1,0.12,0.31,,,,453.04,4,10,8,106.5327,184.51,-0.5448
ClC(Cl)C(Cl)Cl,2.5,,,,,165.89,0,0,1,30.988,0,2.5938
CC(C)CC(C)Nc1ccc(Nc2ccccc2)cc1,3.94,,,,,268.19,2,2,6,88.7064,24.06,5.2767
CC(C)C(=O)O,0.94,,,,,88.05,1,1,1,22.4738,37.3,0.727
CC(C)C(=O)Cl,0.78,,,,,106.02,0,1,1,25.698,17.07,1.4078
CC(C)C(C)C,3.42,,,,,86.11,0,0,1,29.676,0,2.2984
CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1,3.59,,,,,342.18,0,3,6,101.704,23.55,4.1982
COC(=O)c1sccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,1.56,,,,,387.03,2,10,5,86.1147,149.47,0.54712
BrC(Br)C(Br)Br,3.42,,,,,341.69,0,0,1,43.284,0,3.2182
CC[N+](=O)[O-],0.17,,,,,75.03,0,2,1,17.5354,43.14,0.283
COC(=O)Cl,0.09,,,,,93.98,0,2,0,18.258,26.3,0.9916
CC[S+](C)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,384.99,0,4,4,67.6796,82.38,2.3336
CC(=O)OO,-0.87,,,,,76.02,1,3,0,14.3948,46.53,0.0225
COC(C)=O,0.18,,,,,74.04,0,2,0,17.69,26.3,0.1793
NNC(N)=S,-2.51,,,,,91.02,3,2,0,24.1085,64.07,-1.3067
CNC(C)=O,-1.05,,,,,73.05,1,1,0,19.7407,29.1,-0.2477
O=C(O)CO,-1.11,,,,,76.02,2,2,1,14.7216,57.53,-0.9367
CN(C)CCC(O)(c1ccccc1)c1ccccc1Cl,2.95,,,,,289.12,1,2,5,84.0638,23.47,3.5276
O[Si](c1ccccc1)(c1ccccc1)c1ccccc1,4.7,,,,,276.1,1,1,3,86.2008,20.23,1.6458
O=P(c1ccccc1)(c1ccccc1)c1ccccc1,2.84,0.101,0,,,278.09,0,1,3,85.8345,17.07,3.326
CCCCCc1ccc(Cl)cc1,4.95,,,,,182.09,0,0,4,54.681,0,4.0727
O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1,3.23,,,,,353.05,2,3,7,88.1263,83.47,2.4881
c1ccc(CCNc2nc(-c3ccccc3)cs2)cc1,4.48,,,,,280.1,1,3,5,86.1857,24.92,4.4647
ClCC(Cl)Cl,1.98,,,,,131.93,0,0,1,26.214,0,2.0289
CC(=O)C=O,-0.28,,,,,72.02,0,2,1,16.745,34.14,-0.2257
CC(O)C#N,-0.94,,,,,71.04,1,2,0,17.2938,44.02,-0.10922
COc1ccc(-c2noc(CC(=O)O)c2-c2ccc(OC)cc2)cc1,4.12,,,,,339.11,1,5,6,91.8188,81.79,3.6529
CC(O)CN,-0.96,,,,,75.07,2,2,1,20.7352,46.25,-0.6741
CC(=O)CCl,0.82,,,,,92,0,1,1,21.401,17.07,0.8142
C=CC(C)=O,0.9,,,,,70.04,0,1,1,20.878,17.07,0.7614
CCC(C)=O,0.29,0.8744,50.86,129.403098,,72.06,0,1,1,20.972,17.07,0.9854
CCC(C)O,0.61,,,,,74.07,1,1,1,21.9718,20.23,0.7772
CC#CCC(C)C(O)C=CC1C(O)CC2CC(=CCCCC(=O)O)CC21,3.09,0.4,,,61.17021277,360.23,3,3,8,102.2754,77.76,3.5413
Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1,6.92,1.59E-08,15.3,38.92779,,351.91,0,0,2,85.037,0,6.4955
CC(N)CN,-1.59,,,,,74.08,2,2,1,22.7038,52.04,-0.7077
C=C(Cl)CCl,1.99,,,,,109.97,0,0,1,25.713,0,1.9777
CC(Cl)CCl,1.99,0.5441,57.19,145.508517,,111.98,0,0,1,26.035,0,1.8525
CCC(C)Cl,2.33,,,,,92.04,0,0,1,25.606,0,2.0237
CC(C)C=O,0.71,,,,,72.06,0,1,1,20.902,17.07,0.8413
CCOC(=O)C(=O)CCCCCCl,1.9,,,,,206.07,0,3,7,50.828,43.37,1.9178
CC(C)CO,0.76,,,,,74.07,1,1,1,21.9238,20.23,0.6347
CC(C)C#N,0.46,,,,,69.06,0,1,0,20.451,23.79,1.16598
C=CC(=C)C,2.42,,,,,68.06,0,0,1,25.011,0,1.7485
Cc1cccc(C)c1NC(=O)c1ccc(N)cc1,1.78,,,,,240.13,2,2,2,74.7236,55.12,3.13794
CC(C)CBr,2.84,,,,,135.99,0,0,1,28.632,0,2.0373
CCC(C)Br,2.67,,,,,135.99,0,0,1,28.68,0,2.1798
CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,1,0.58,6.231,15.8535333,42.18635363,303.1,0,5,2,75.276,64.43,1.7737
O=C(O)C=Cc1ccc(Cn2ccnc2)cc1,1.27,,,,,228.09,1,3,4,64.4408,55.12,2.0292
C=CC(C)(O)CCC=C(C)C,2.97,,,,,154.14,1,1,4,49.4858,20.23,2.6698
CCC(C)(O)CCCC(C)C,3.61,,,,,158.17,1,1,5,49.6038,20.23,2.9737
CC(C)(C#N)N=NC(C)(C)C#N,1.1,,,,,164.11,0,4,2,44.24,72.3,2.04296
CN(C(=O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,-2.79,1,,,,776.85,7,8,10,135.9404,179.66,-1.3785
CC(C)(C)OOC(C)(C)CCC(C)(C)OOC(C)(C)C,5.46,,,,,290.25,0,4,7,81.238,36.92,4.8172
CCO[Si](C)(C)OCC,0.61,,,,,148.09,0,2,4,40.734,18.46,1.7612
CCOP(=S)(OCC)SCSc1ccc(Cl)cc1,5.33,,,,,341.97,0,5,8,87.304,18.46,5.4203
CCC(C)(C)c1ccc(CC(C)CN2CC(C)OC(C)C2)cc1,5.54,,,,,317.27,0,2,6,99.076,12.47,4.662
CC1=CC(=O)CC(C)(C)C1,1.71,,18.7,47.57841,,138.1,0,1,0,41.779,17.07,2.3218
CC12CCC3C(CC=C4CC(OS(=O)(=O)O)CCC43C)C1CCC2=O,1.77,,,,,368.17,1,4,2,93.1316,80.67,3.7063
CC1C(c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1,2.9,,110.4,280.89072,,352.1,1,3,2,93.8857,49.41,4.9807
Nc1ccc(NC(=O)c2ccc(N)cc2)cc1,2.3,,,,,227.11,3,3,2,69.662,81.14,2.1033
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC,3.75,,,,,398.24,0,7,21,102.6435,72.45,4.5944
O=C1C(N(CO)C(=O)NCO)N(CO)C(=O)N1CO,-1.81,,,,,278.09,5,7,5,56.5829,153.88,-3.6125
CCCCSP(=O)(SCCCC)SCCCC,5.7,0.06651,125.1,318.29193,,314.1,0,4,12,89.7045,17.07,6.6944
O=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1,2.81,0.0121,139,353.6577,,298.12,2,4,4,81.5606,66.76,2.6722
CCCCOP(=O)(CCCC)OCCCC,3.53,,,,,250.17,0,3,11,69.1015,35.53,4.613
CCCC(C)(COC(N)=O)COC(=O)NC(C)C,2.4,0.4,,,14.97522143,260.17,2,4,7,68.1701,90.65,2.0227
Nc1ccc(Cl)cc1C(=O)c1ccccc1F,3.96,,,,,249.04,1,2,2,65.6969,43.09,3.2923
CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC,9.2,,,,,434.35,0,4,21,125.3805,44.76,8.7935
COc1cc2c(cc1OC)-c1cc(=Nc3c(C)cc(C)cc3C)n(C)c(=O)n1CC2,2.65,,,,,405.21,0,6,3,117.793,57.75,3.58476
CC1=NC(=O)C(C#N)=CC1c1ccncc1,1.4,0.035,,,2.800884293,211.07,0,3,1,58.79,66.11,1.61628
CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1,5.07,,,,,437.21,1,3,10,129.0588,32.7,5.84762
CCOP(=O)(OCC)OCC,0.8,,,,,182.07,0,4,6,42.4845,44.76,2.204
CCOP(=O)(CC)OCC,0.66,,,,,166.08,0,3,5,41.3995,35.53,2.2724
C=CC(C)(CCC=C(C)C)OC(=O)C=Cc1ccccc1,6.2,,,,,284.18,0,2,7,88.835,26.3,4.9341
C=CC(C)(CCC=C(C)C)OC(=O)C(C)C,4.98,,,,,224.18,0,2,6,68.197,26.3,3.8767
Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1,5.1314,,,,,368.12,0,4,6,103.0275,44.76,6.25676
Cc1ccccc1OP(=O)(Oc1ccccc1C)Oc1ccccc1C,5.15,,,,,368.12,0,4,6,103.0275,44.76,6.25676
NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N,2.53,,,,,254.11,2,3,4,73.6273,86.18,1.5276
O=C1C(=C(O)C=Cc2ccc(O)cc2)C(O)=C(C2OC(CO)C(O)C(O)C2O)C(=O)C1(O)C1OC(CO)C(O)C(O)C1O,,0.22,,,,612.17,12,16,6,138.9486,295.36,-4.4027
C#CC1(O)CCCCC1,1.73,,,,,124.09,1,1,0,36.8678,20.23,1.3148
Cc1cc(C)c(NC(=O)CN(CC(=O)O)CC(=O)O)c(C)c1Br,0.11,,,,,386.05,3,4,7,88.6943,106.94,1.78406
O=C(O)c1ccc(OCCn2ccnc2)cc1,1.73,,,,,232.08,1,4,5,61.1233,64.35,1.6603
CC(=O)c1ccc2c(c1)Cc1ccccc1-2,3.47,,,,,208.09,0,1,1,64.6885,17.07,3.4604
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O,-1.01,0.4,,,1.403808594,435.05,4,10,7,95.6505,201.58,-1.1725
C=C[Si](OCC)(OCC)OCC,2.58,,,,,190.1,0,3,7,50.829,27.69,1.76
CCO[Si](OCC)(OCC)c1ccccc1,2.99,,,,,240.12,0,3,7,66.708,27.69,1.942
CCC(CO)(CO)CO,-1.48,,,,,134.09,3,3,4,33.9814,60.69,-0.6403
CCCCCCCCS(=O)(=O)Cl,3.99,,,,,212.06,0,2,7,53.0158,34.14,2.9155
CCCCOC(=O)CC(O)(CC(=O)OCCCC)C(=O)OCCCC,3.35419,,,,,360.21,1,7,14,91.7848,99.13,2.5276
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC,0.52,,,,,276.12,1,7,8,64.0828,99.13,0.187
O=S(=O)(Cl)Cl,0.85,,,,,133.9,0,2,0,20.6258,34.14,0.7088
O.O.O.O.O.O.[Cl-].[Cl-].[Mg+2],0.72,,,,,201.99,0,0,0,27.4368,189,-11.321
[NH4+].[O-][Cl+3]([O-])([O-])[O-],-0.49,,,,,116.98,1,4,0,5.9848,128.74,-4.3798
CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC,4.37,0.00942,261,664.0623,,402.23,0,8,15,101.332,105.2,3.0984
[Br-].[Br-].[Ca+2],3.21,,,,,197.8,0,0,0,5.754,0,-6.3728
CCOC(=O)CC(CC(=O)OCC)(OC(C)=O)C(=O)OCC,1.64,,,,,318.13,0,8,9,73.63,105.2,0.7578
[Na+].[O-][Br+2]([O-])[O-],2.6,,,,,149.89,0,3,0,0,69.18,-6.563
O=S(=O)(O)F,-1.11,,,,,99.96,1,2,0,12.6566,54.37,-0.2413
O.O.O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-].[Na+].[Na+],-0.84,,,,,297.85,0,7,2,11.0586,186.63,-10.568
Cl.O=[Bi],0.59,,,,,260.95,0,1,0,13.6885,17.07,-0.0778
O.O.O.O.O=S(=O)([O-])[O-].[Be+2],-2.02,,,,,177.01,0,4,0,30.6838,206.26,-5.0176
C=Cc1ccc(O)c(OC)c1,2.23,,,,,150.07,1,2,2,44.7498,29.46,2.0438
COC(=O)C=C(C)OP(=O)(OC)OC,0.13,0.674,4.7,11.95821,,224.04,0,6,5,48.4825,71.06,1.4807
[Cl-].[Cl-].[Mg+2],-0.57,0.7,,,,93.92,0,0,0,5.754,0,-6.3728
COc1ccc(CCN(C)CCCN2Cc3cc(OC)c(OC)cc3C2=O)cc1OC,2.98,0.12,,,,428.23,0,6,11,119.6505,60.47,3.2414
CC=C(C)C(=O)OCC=C(C)CCC=C(C)C,4.94,,,,,236.18,0,2,6,72.812,26.3,4.1885
CC(CO)(CO)CO,-0.99,,,,,120.08,3,3,3,29.3644,60.69,-1.0304
CCOC(=O)C1OC1(C)c1ccccc1,2.53,,,,,206.09,0,3,3,55.3,38.83,1.8637
O=S([O-])([O-])=S.[NH4+].[NH4+],-0.91,,,,,148,2,4,0,29.0318,136.19,-0.2541
O=[Se](O)O,-0.52,,,,,129.92,2,1,0,10.8781,57.53,-1.6136
CC(C)(c1ccccc1)c1ccccc1,5.21,,,,,196.13,0,0,2,65.012,0,4.0125
CCOC(=O)c1cccc(O)c1,2.46409,,,,,166.06,1,3,2,44.0633,46.53,1.5689
CC(C)CC(O)Cc1ccccc1,4.01,,,,,178.14,1,1,4,55.6078,20.23,2.6361
CC(C)CCOC(=O)C=Cc1ccccc1,3.87,,,,,218.13,0,2,5,65.89,26.3,3.2891
O=C1CCCCC=CCCCCCCCCCO1,5.51787,,,,,252.21,0,2,0,75.503,26.3,4.7806
C=C(C)C(=O)OC1CC(C)CC(C)(C)C1,4.34,,,,,210.16,0,2,2,61.49,26.3,3.3205
CCN1CN(CC)CN(CC)C1,1.06,,,,,171.17,0,3,3,51.741,9.72,0.8382
O=S1(=O)CC=CC1,-0.43,,,,,118.01,0,2,0,27.7938,34.14,-0.029
[K+].[O-][Cl+3]([O-])([O-])[O-],-0.49,,,,,137.91,0,4,0,0,92.24,-7.752
O=[Cr](=O)([O-])O[Cr](=O)(=O)[O-].[K+].[K+],-0.84,,,,,293.77,0,7,2,3.831,123.63,-8.9186
COS(=O)(=O)OC,-0.71,,,,,126,0,4,2,22.9378,52.6,-0.476
O=Cc1ccc(F)c(Br)c1,2.58,,,,,201.94,0,1,1,39.4875,17.07,2.4007
COC(C)(C)OC,0.75,,,,,104.08,0,2,2,28.097,18.46,1.0153
C#CC(C)(O)CC,0.8,,,,,98.07,1,1,1,29.7478,20.23,0.7806
O=S(=O)([O-])OOS(=O)(=O)[O-].[Na+].[Na+],-2.36,,,,,237.88,0,8,3,21.5644,132.86,-8.137
[Hg+2].[I-].[I-],-7.95,,,,,455.78,0,0,0,0,0,-5.9945
C1=CC2C3C=CC(C3)C2C1,3.71,,,,,132.09,0,0,0,41.474,0,2.3846
COCC(=O)N(c1c(C)cccc1C)N1CCOC1=O,0.8,,,,,278.13,0,4,4,73.332,59.08,1.65004
NS(=O)(=O)[O-].[NH4+],-1.59,,,,,114.01,2,3,0,19.8694,119.72,-1.2185
[Cl-].[Cl-].[Sn+2],-8.38,,,,,189.84,0,0,0,5.754,0,-6.3728
CC1(C)NC(=O)NC1=O,-0.48,,,,,128.06,2,2,0,30.7534,58.2,-0.3956
Clc1cc(Cl)c(OCC#CI)cc1Cl,5.39,,,,,359.84,0,1,2,68.763,9.23,4.4215
CCC1(C)CC(=O)NC1=O,0.38,,,,,141.08,1,2,1,36.1647,46.17,0.4492
CSc1ccc(C(=O)C2=NC(=O)NC2C)cc1,1.02,0.3,,,4935.416667,248.06,1,3,3,67.9822,58.53,2.1439
C=CC(=O)Nc1ccc(OC)cc1,1.37,,10.72,27.274896,,177.08,1,2,3,51.8207,38.33,1.8197
C=CC(=O)Nc1ccc(C)cc1,1.74,,21.38,54.397134,,161.08,1,1,2,50.0057,29.1,2.11952
CCC(Br)(CC)C(=O)NC(N)=O,1.54,,,,,236.02,2,2,3,49.9661,72.19,1.135
Cc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1,2.82,,,,,268.03,2,4,1,71.0498,77.82,2.92322
C=C1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1(OC(C)=O)C(C)=O,3.64,0.05,,,,370.21,0,4,2,101.794,60.44,4.1852
[Cl-].[Cl-].[Fe+2],-8.25,,,,,125.87,0,0,0,0,0,-5.9945
CCCCCCCCCCCC(=O)O[Sn](CCCC)(CCCC)OC(=O)CCCCCCCCCCC,11.08,,,,,632.38,0,4,28,161.056,52.6,10.957
[Na+].[O-][Cl+][O-],-0.259,,75.4,191.84022,,89.95,0,2,0,0,46.12,-5.374
O=N[O-].[K+],-0.26,,,,,84.96,0,3,0,9.162,52.49,-2.7454
O=S(=O)([O-])[O-].[Na+].[Na+],-2.02,,,,,141.93,0,4,0,10.4746,80.26,-7.33
O=[N+]([O-])[O-].[K+],2.78,,,,,100.95,0,3,0,10.3614,66.2,-3.2351
CCCCOC(=O)c1ccccc1N,2.76,,,,,193.11,1,3,4,56.0449,52.32,2.2257
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3=CCC21C,2.58,,,,,386.21,1,5,3,103.2758,80.67,3.3017
CC1CCC2C(C)(C)C3CC12CCC3(C)O,4.16484,,,,,222.2,1,1,0,66.0668,20.23,3.6098
O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,2.93,,,,,284.06,1,4,3,72.0873,76.22,3.2409
CC(CC(C#N)(c1ccccc1)C(C)C)N(C)C,4,,,,,244.19,0,2,5,76.337,27.03,3.44418
CCOC(=O)COC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],3.65,,,,,447.03,0,7,7,96.5399,104.97,4.7792
CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],4.81,,1.28,3.256704,,461.05,0,7,7,101.1349,104.97,5.1677
CC(CO)(CO)[N+](=O)[O-],-1.91,,,,,135.05,2,4,3,29.571,83.6,-0.9936
CC1(C)C(=O)N(Br)C(=O)N1Br,1.94,,,,,283.88,0,2,0,46.014,40.62,1.649
ClC1=C(Cl)C(Cl)(Cl)C(Cl)=C1Cl,5.04,4.52E-07,0,,,269.81,0,0,0,51.901,0,4.5523
CCC12COCN1COC2,0.19,,,,,143.09,0,3,1,36.499,21.7,0.4126
CC(=O)c1ccc2c(c1)CCCC2,2.73,,,,,174.1,0,1,1,53.0885,17.07,2.768
CCOC(=O)C(O)c1ccccc1,1.53,,,,,180.08,1,3,3,48.0348,46.53,1.2831
O=C1OC(O)C(C(Cl)Cl)=C1Cl,1.13,,,,,215.91,1,3,1,40.4718,46.53,1.1582
CN1C(=O)CC(C)(c2ccccc2)C1=O,2.08,,,,,203.09,0,2,1,56.188,37.38,1.333
CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1,3.77,0.01823,35.66,90.729738,,242.13,2,2,3,72.9586,40.46,3.8138
Oc1c(Cl)cc(Cl)c2cccnc12,2.5,,5.798,14.7518514,,212.97,1,2,0,53.4278,33.12,3.2472
NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl,0.85,0.24,,,,338.01,3,4,2,79.7322,109.49,0.9242
CCC1(CC)C(=O)NC(=S)NC1=O,1.5,,,,,200.06,2,3,2,51.8984,58.2,0.3237
CCCCC1(CC)C(=O)NC(=O)NC1=O,1.73,0.6,1.9,4.83417,,212.12,2,3,4,53.9304,75.27,0.939
O=S(=O)([O-])OOS(=O)(=O)[O-].[NH4+].[NH4+],-2.36,,,,,227.97,2,8,3,33.534,205.86,-1.3926
O=S(=O)([O-])OOS(=O)(=O)[O-].[K+].[K+],-2.36,,,,,269.83,0,8,3,21.5644,132.86,-8.137
C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O,1.87,0.55,,,,224.12,2,3,4,58.3834,75.27,0.961
CC[N+](CC)(CC)CCOc1ccc(C=Cc2ccccc2)cc1,5.31,,,,,324.23,0,1,9,104.0574,9.23,5.1123
CC(C)=CCNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,1.3,,,,,335.16,4,9,5,86.2531,125.55,-0.1841
CCN(CC)CCOCCOC(=O)C1(c2ccccc2)CCCC1,4.11,,,,,333.23,0,4,10,96.154,38.77,3.4
O=P([O-])([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+],-2.85,,,,,265.87,0,7,2,16.298,135.61,-15.3236
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O,0.72,,,,,1168.77,18,18,29,305.4853,490.66,-5.4414
CCC1(c2ccccc2)CCC(=O)NC1=O,1.9,,,,,217.11,1,2,2,60.7947,46.17,1.771
O=S(=O)([O-])[O-].[Fe+2],-2.02,,,,,151.89,0,4,0,10.4746,80.26,-1.3405
Cc1cccc(C)c1NC(=O)CN1CCCC1=O,1.42,,,,,246.14,1,2,3,70.3597,49.41,1.86434
CCN(CC)CCOC(=O)C1(C2CCCCC2)CCCCC1,4.51,,,,,309.27,0,3,7,90.84,29.54,4.4022
Cl[Ni]Cl,1.69,,,,,127.87,0,0,0,11.706,0,1.3765
O=c1[nH]c(=O)n(C2OC(CO)C(O)C2O)cc1C=CBr,-0.82,,,,,348,4,7,3,72.2931,124.78,-1.4863
NC1CCN(c2cccc(Cl)n2)CC1,1.37,,,,,211.09,1,3,1,58.6694,42.15,1.6625
CC12NC(Cc3ccccc31)c1ccccc12,3.54,,,,,221.12,1,1,0,68.9187,12.03,3.1505
O=C([O-])CN1CCN(CC(=O)[O-])CCN(C(CO)C(O)CO)CCN(CC(=O)[O-])CC1.[Gd+3],,1,,,,605.13,3,13,10,99.8804,194.04,-7.8282
COc1ccc(C(C)=CC(=O)O)c(OC)c1,2.31,,,,,222.09,1,3,4,60.8328,55.76,2.1917
[Cl-].[Cl-].[Cl-].[Fe+3],-16.72,,,,,160.84,0,0,0,0,0,-8.9905
CC(O)COc1ccccc1,1.61,,,,,152.08,1,2,3,43.6178,29.46,1.4462
O=P(Cl)(Cl)Oc1ccccc1,3.49633,,,,,209.94,0,2,2,46.3825,26.3,3.6511
CC(C)(C)c1ccc(N)cc1,2.7,0.155,10.7,27.22401,,149.12,1,1,0,49.5544,26.02,2.5663
CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,4.73,,37.6,95.66568,,331.18,0,4,4,88.498,63.68,2.9649
Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1,1.63,0.96,11,27.9873,,359.23,2,7,9,101.0975,75.44,2.1743
CC(C)CC(NC(=O)C(Cc1ccc2ccccc2c1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O,,0.19,,,,1321.64,16,15,33,351.8275,474.63,-1.6229
C[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,2.85,,,,,340.19,1,3,4,96.8392,46.53,2.7045
Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O,2.46,,,,,283.13,1,4,5,80.2568,60.05,2.66922
NC12CC3CC(CC(C3)C1)C2,2.44,0.33,,,6.57518582,151.14,1,1,0,45.0904,26.02,1.9139
O.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1,5.13,,7.749,19.7157807,,369.03,0,0,3,87.5958,31.5,1.3781
CC(C)Nc1ccccc1,2.73,,,,,135.1,1,1,2,45.2007,12.03,2.5069
ClC(c1ccccc1)(c1ccccc1)c1ccccc1,5.25,,,,,278.09,0,0,3,85.061,0,5.2173
NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1,-0.64,0.84,0,,4.005192503,337.04,4,6,7,83.0924,175.83,-0.768
CC1CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC3OC3C=CC(=O)O1)CC(O)C2C(=O)O,1.12,,,,,665.3,7,13,3,165.1592,230.99,0.1197
[I-].[Na+],1.28,,,,,149.89,0,0,0,0,0,-5.992
Cn1c([N+](=O)[O-])cnc1COC(N)=O,-0.38,,,,,200.05,1,6,3,44.2348,113.28,-0.0764
CCC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,4.88,,,,,340.16,0,4,6,101.8055,23.55,4.8337
[Cu]I,1.66,,,,,189.83,0,0,0,14.02,0,0.8832
[Na+].[O-]Cl,0.03,,,,,73.95,0,1,0,5.853,23.06,-3.4955
O=S(=O)([O-])O.[Na+],-2.02,,,,,119.95,1,3,0,12.326,77.43,-3.9914
CC(C)(C)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,3.49,,,,,458.27,2,6,4,122.9936,100.9,3.5447
[I-].[K+],-3.81,,,,,165.87,0,0,0,0,0,-5.992
NCC1(c2cccs2)CCCCC1,2.54,,1.069,2.7198567,,195.11,1,2,2,58.1364,26.02,2.9087
CCCC(C)C1(CC)C(=O)N=C(O)NC1=O,2.1,0.39,0.723,1.8395289,,226.13,2,2,4,60.0095,78.76,1.3894
CCCC(=O)OC1(C(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,4.06,,,,,430.27,1,5,5,117.1288,80.67,4.5503
CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1,3.2,0.1538,7.14,18.166302,,293.13,1,4,4,79.6768,50.94,3.1223
Cc1cc(C)nc(N)n1,-0.0783936,,,,,123.08,1,3,0,35.9184,51.8,0.67564
CC(=O)O.CC(=O)O.CCNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)C(Cc1cn(Cc2ccccc2)cn1)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1,-2.1,0.295,,,3.325024925,1442.71,18,18,34,377.9897,521.46,-0.60523
N#Cc1ccc(O)cc1,1.6,,,,,119.04,1,2,0,32.8218,44.02,1.26388
OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F,2.29,,,,,301.1,1,4,4,75.8208,50.94,2.4924
CC(C)(C)OCC1CO1,1.39,,,,,130.1,0,2,2,35.445,21.76,1.2003
O=S(=O)(O)O,-2.02,,,,,97.97,2,2,0,14.1774,74.6,-0.6528
O=P(O)(O)O,-2.48,,,,,97.98,3,1,0,14.2629,77.76,-0.9286
Cc1c(C2(c3cc(Br)c(O)c(Br)c3C)OS(=O)(=O)c3ccccc32)cc(Br)c(O)c1Br,5.93,0.00183,,,,693.73,2,5,2,131.0824,83.83,6.77544
CCCCC(CC)COC(=O)CS,3.57,,,,,204.12,1,3,7,58.118,26.3,2.6758
CCOc1ccc2c3c1OC1C(O)C=CC4C(C2)N(C)CCC341,1.65,,,,,313.17,1,4,2,87.0808,41.93,1.8912
CC1CCC(=O)C1=O,0.02,,,,,112.05,0,2,0,28.412,34.14,0.5545
Cn1cc(S(C)=O)c(=O)c2ccc(F)cc21,2.92,,,,,239.04,0,3,1,61.4794,39.07,1.415
COP(=O)(OC)OC(c1ccc(Cl)cc1)P(=O)(OC)OC,2.69,,,,,358.01,0,7,8,78.527,80.29,4.242
CCCCCCCCCCCCSC#N,4.35,,,,,227.17,0,2,11,69.915,23.79,5.12158
C=COCCOCCOCCOC=C,1.06,,,,,202.12,0,4,11,53.936,36.92,1.3398
CCCCCCCCCCCCCBr,6.8,,,,,262.13,0,0,11,70.255,0,5.6923
C=COCCOCCOC=C,1.18,,,,,158.09,0,3,8,43.117,27.69,1.3232
CNCC(O)CC12CCC(c3ccccc31)c1ccccc12,3.64,0.19,3.037,7.7270391,,293.18,2,2,4,89.2915,32.26,3.1822
CCCCCCCCC(=O)Cl,3.32,,,,,176.1,0,1,7,48.853,17.07,3.5024
[Br-].[Na+],-3.84,,,,,101.91,0,0,0,0,0,-5.992
CCN(CC)CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,2.71,,,,,475.29,2,7,7,126.8036,104.14,2.6743
Cl[Zn]Cl,1.75,0.3,,,,133.87,0,0,0,11.706,0,1.3765
Cl[Sn](Cl)(Cl)Cl,3.97,,,,,259.78,0,0,0,29.166,0,2.3772
ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,6.1,0.04333,4.574,11.6376282,,369.82,0,0,0,76.098,0,5.2415
N#CC=CC#N,-0.249891,,,,,78.02,0,2,0,20.366,47.58,0.58976
CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C,2.38,,,,,336.21,2,3,0,89.0726,57.53,3.3322
CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2OC(=O)CCc1ccco1,5.46,,,,,396.23,0,4,4,109.002,56.51,5.2658
COc1ccc2c3c1OC1C(=O)CCC4(O)C(C2)N(C)CCC314,1.24,0.55,,,5.459993773,315.15,1,5,1,83.0178,59,1.0482
CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CCCC1C(=O)O,-0.73,0.62,,,,348.17,3,4,8,91.1553,106.94,1.1261
CC(C)(CO)[N+](=O)[O-],0.07,,,,,119.06,1,3,2,28.1592,63.37,0.034
COC(F)(F)C(Cl)Cl,2.21,,,,,163.96,0,1,2,27.45,9.23,2.0293
CCOCCC(=O)OCC,0.65,,,,,146.09,0,3,5,37.743,35.53,0.9761
C=C(C)CCO,0.91,,,,,86.07,1,1,2,26.5168,20.23,0.9449
O=N[O-].[Na+],-0.26,,,,,68.98,0,3,0,9.162,52.49,-2.7454
O=[N+]([O-])[O-].[Na+],2.78,,,,,84.98,0,3,0,10.3614,66.2,-3.2351
O=[Si]=O,1.66,,,,,59.97,0,2,0,7.127,34.14,-0.6184
O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1,1.96,0.18,,,2.205170868,434.18,1,4,4,116.7772,86.37,2.3474
Fc1cc(Br)ccc1CBr,3.94,,,,,265.87,0,0,1,46.731,0,3.4831
CC(C)(C)OC=O,1.23,,,,,102.07,0,2,1,26.902,26.3,0.9579
CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,2.53,0.2,,,,434.21,2,6,2,108.5986,93.06,2.4188
CCOP(O)OCC,0.15,,,,,138.04,1,3,4,32.3908,38.69,1.2786
CCC(C)(S(=O)(=O)CC)S(=O)(=O)CC,2.48,,,,,242.06,0,4,5,57.6176,68.28,0.982
Cn1c(N)nc2c3cccnc3ccc21,1.47,,,,,198.09,1,4,0,60.4274,56.73,1.7037
CCCCCCCCCCCCOCCCN,5.86,,,,,243.26,1,2,14,76.3344,35.25,4.2727
Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1,4.03,,,,,399.93,0,4,4,95.104,44.24,6.6748
CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,3.6,,16.22,41.268546,,468.17,3,8,7,129.4656,100.64,3.822
FC(F)(Cl)C(F)(Cl)Cl,3.16,0.3622,0.2524,0.64218132,,185.9,0,0,1,26.345,0,2.9189
FC(Cl)(Cl)C(F)(Cl)Cl,2.83,,,,,201.87,0,0,1,31.09,0,3.1882
CCCCC(CC)C(=O)Cl,2.97,,,,,162.08,0,1,5,44.166,17.07,2.9682
C=CC(Cl)CCl,2,,,,,123.98,0,0,2,30.558,0,2.0186
CN(CCCC(O)c1cccnc1)N=O,0.89,,,,,209.12,1,4,6,56.8558,65.79,1.5084
CCCN(CCC)C(=O)SCC,3.21,,80.36,204.459948,,189.12,0,2,5,55.683,20.31,2.9815
CC(C)(C)C(=O)O,1.48,,,,,102.07,1,1,0,27.0908,37.3,1.1171
Cc1cc(C)c(C(=O)P(=O)(c2ccccc2)c2ccccc2)c(C)c1,5.45,,,,,348.13,0,2,4,104.742,34.14,4.76616
CC(=O)C(C)(C)C,1.2,,,,,100.09,0,1,0,30.136,17.07,1.6215
CCN(N=O)C(N)=O,0.23,,,,,117.05,1,3,2,27.7584,75.76,0.0684
O=C(O)C(Br)(Br)Br,2.83,,,,,293.75,1,1,0,37.1478,37.3,1.9095
O=C1N=C2SCCN2C(=O)C1Cc1ccc(Cl)cc1,1.14,,,,,294.02,0,3,2,75.259,49.74,1.9703
BrC(Br)C(Br)(Br)Br,4.08,,,,,419.6,0,0,0,51.154,0,3.9408
CCC1c2cc3[n-]c(c(CC(=O)OC)c4nc(cc5[n-]c(cc(n2)C1C)c(C(C)=O)c5C)C(C)C4CCC(=O)O)c(C(=O)NCCS(=O)(=O)O)c3C.[Pd+2],-0.19,0.01,,,34.09629981,839.18,3,9,11,192.3601,218.12,4.77244
C=C[Si](Cl)(Cl)Cl,2.56526,,,,,159.91,0,0,1,33.51,0,2.3669
O=C(Nc1ccc(C=Cc2ccc(NC(=O)c3cc(S(=O)(=O)O)c4cccnc4c3O)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1)c1cc(S(=O)(=O)O)c2cccnc2c1O,5.51,,,,,872.01,8,14,10,203.7924,341.92,3.856
CCCCCC(O)C=CC=O,2.09,,,,,156.12,1,2,6,45.3528,37.3,1.6827
OCC(F)(F)F,0.41,,,,,100.01,1,1,0,13.1408,20.23,0.541
CCOC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,3.89,,,,,312.19,0,5,2,78.454,46.15,3.2309
Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,4.67,,0.8591,2.18580813,,465.3,3,6,7,139.2368,87.38,5.63094
CC(C)(O)C#N,-1.93,,,,,85.05,1,2,0,21.9108,44.02,0.28088
CC1CN(CCCn2c3ccccc3c3ccccc32)CC(C)N1.Cl.Cl,3.96,,,,,393.17,1,3,4,117.0567,20.2,4.7104
CCC(C)(C)O,0.89,,,,,88.09,1,1,1,26.5888,20.23,1.1673
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC1C(O)C2O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,-1.76,,,,,1134.37,21,35,7,228.4338,554.05,-15.2306
CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1CCCC1C(=O)O,0.07,0.45,,,,376.2,2,5,9,100.1525,95.94,1.6046
CCC(C)(C)C,3.82,,,,,86.11,0,0,0,29.746,0,2.4425
CC1c2ccccc2CN1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0.9,,,,,365.06,2,4,3,90.6914,92.5,2.209
CC(Cl)C(C)Cl,2.63,,,,,126,0,0,1,30.63,0,2.241
O=C(OCc1ccccc1)C(=O)OCc1ccccc1,2.34,,,,,270.09,0,4,4,72.476,52.6,2.4732
C[Si](C)(C)Cl,2.64,,,,,108.02,0,0,0,29.199,0,2.0601
C[Si](C)(C)C,3.24,,,,,88.07,0,0,0,29.21,0,1.9544
O=C(CCS)OCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,1.54772,,,,,488.07,4,12,16,120.149,105.2,1.4252
CS(=O)(=O)O,-0.39,,,,,95.99,1,2,0,17.4726,54.37,-0.496
C=CCN=C1C(=O)CC2=NC(=O)C(C)=CC=CC(OC)C(OC(N)=O)C(C)=CC(C)C(O)C(OC)CC(C)CC1C2=O,0.36,,,,,585.31,2,9,5,159.3352,166.94,3.1087
FC(F)(Cl)Cl,2.16,0.773,0.2524,0.64218132,,119.93,0,0,0,16.653,0,2.0143
Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,3.14,,3,7.6329,,270.06,1,3,2,60.6372,55.13,3.25412
COC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc2nonc12,4.28,0.04,18,45.7974,,371.15,0,8,4,97.088,103.88,2.7957
FC(Cl)(Cl)Cl,2.53,,,,,135.9,0,0,0,21.398,0,2.2836
COP(C)(=O)OC,-0.61,,,,,124.03,0,3,2,27.5485,35.53,1.1021
CC(C)(C)S,2.04,,,,,90.05,1,1,0,28.739,0,1.7147
CC(C)(C)O,0.352933,,,,,74.07,1,1,0,21.9718,20.23,0.7772
CC(C)(C)N,0.4,,,,,73.09,1,1,0,23.9404,26.02,0.7436
FC(F)(F)Br,1.86,0.838,5.048,12.8436264,,147.91,0,0,0,14.982,0,1.9011
ClC(Cl)(Cl)Br,2.54,,,,,195.82,0,0,0,29.217,0,2.709
CN(C1CCCCC1)C1CCCCC1,3.71,,,,,195.2,0,1,2,61.509,3.24,3.5836
C[As](C)(=O)O,0.74,0.9058,0.1976,0.50275368,,137.97,1,1,0,20.3873,37.3,0.111
CCCN(CCC)CCc1c[nH]c2ccccc12,4.43,,,,,244.19,1,1,7,79.0247,19.03,3.8324
CC1CN1,-0.09,,,,,57.06,1,1,0,17.4647,21.94,-0.0219
II,2.52,,,,,253.81,0,0,0,28.04,0,1.7714
COC(=O)C1C(C#N)=NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,2.39,0.013,2160,5495.688,,385.13,0,8,5,98.3194,131.89,2.67138
CCNC(=O)N1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl,4.24,,,,,437.2,1,2,7,118.2107,35.58,4.6458
C[N+](=O)[O-],-0.3,,,,,61.02,0,2,0,12.9184,43.14,-0.1071
COC1(NC(=O)CSCC(N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,-0.44,,,,,519.07,4,13,11,118.0947,202.86,-1.84
COC(C=C(C)CCC=C(C)C)OC,2.95,,,,,198.16,0,2,6,60.228,18.46,3.298
CCC(=O)OCc1ccc(OC)cc1,2.6,,,,,194.09,0,3,4,53.081,35.53,2.1484
NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,5.02,0.001515,11.93,30.353499,,498.95,1,2,7,53.7912,60.16,4.2418
IC(I)I,2.64,,,,,393.72,0,0,0,45.848,0,2.575
Cc1nc2ccccn2c(=O)c1CCN1CCC(C(=O)c2ccc(F)cc2)CC1,3.4,,,,,393.19,0,5,5,109.7975,54.68,3.27942
CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,2.75,,,,,811.34,4,16,9,201.2272,217.05,3.1577
COc1nc(C)nc(Cl)c1NC1=NCCN1,0.9,0.93,3,7.6329,8.764272254,241.07,2,6,2,62.2584,71.43,0.81812
C[Sn](C)(Cl)Cl,4.22,,,,,219.89,0,0,0,29.188,0,2.1658
CCCCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCCCC,10.87,,,,,530.43,0,4,26,159.929,52.6,10.6222
C=C(Cl)Cl,2.13,0.428,123.5,314.22105,,95.95,0,0,0,20.846,0,1.9352
C=C(C)C(=O)OC1CC2CCC1(C)C2(C)C,4.74,,,,,222.16,0,2,2,63.923,26.3,3.3205
CC(Cl)Cl,1.79,,,,,97.97,0,0,0,21.168,0,1.81
CC(C)S,1.48,,,,,76.03,1,1,0,24.122,0,1.3246
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,4.26,0.01429,0,,,404.26,1,5,6,110.8378,72.83,4.1955
CC(C)N,0.260811,,,,,59.07,1,1,0,19.3234,26.02,0.3535
C[N+]1([O-])CCOCC1,-0.15,,,,,117.08,0,2,0,30.1044,32.29,-0.039
O=S(=O)(O)CCN1CCN(CCO)CC1,-0.83,,,,,238.1,2,5,5,56.3814,81.08,-1.5159
ClC(Cl)Br,2.05,,,,,161.86,0,0,0,24.421,0,2.1425
CNc1cc(OC)c(C(=O)NC2CCN(Cc3ccccc3)C2C)cc1Cl,3.13,,,,,387.17,2,4,6,109.7359,53.6,3.7831
CC(C)Br,2.14,,,,,121.97,0,0,0,24.063,0,1.7897
CCCC(=O)OCC(OC(=O)CCC)C(OC(=O)CCC)C(Cn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21)OC(=O)CCC,3.12,,,,,656.31,1,13,17,170.7457,185.84,3.68044
BrC(Br)Br,2.54,,,,,249.76,0,0,0,30.569,0,2.4547
CCC(C)C(=O)OC1CC(C)C=C2C=CC(C)C(CCC(O)CC(O)CC(=O)O)C21,4.04,0.043,,,,422.27,3,5,10,114.6004,104.06,3.7156
CN(C)C1C(=O)C(C(=O)NCN2CCCC2)=C(O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,0.02,0.5,,,,527.23,6,10,4,134.7337,170.87,0.3132
O=C(O)c1ccccc1C(=O)OC1CCCCC1,2.54453,,,,,248.1,1,3,3,65.6898,63.6,2.8743
S=C=S,1.94,,,,,75.94,0,2,0,20.189,0,1.0181
CC=O,-0.34,,,,,44.03,0,1,0,11.738,17.07,0.2052
ClCBr,1.41,,,,,127.9,0,0,0,19.647,0,1.5776
CCBr,1.61,,,,,107.96,0,0,0,19.468,0,1.4012
BrCBr,1.79,,,,,171.85,0,0,0,22.721,0,1.7337
C=CCOC(=O)CCCCCCCC,4.26,,,,,198.16,0,2,9,59.149,26.3,3.4662
C=CCOC(=O)c1ccccc1N,1.61,,,,,177.08,1,3,3,51.3339,52.32,1.6116
CCCOC(C)OCCc1ccccc1,2.80221,,,,,208.15,0,2,7,61.803,18.46,3.0183
CCCCOC(=O)C(C)OC(=O)CCC,1.7,,,,,216.14,0,4,7,56.329,52.6,2.0615
O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1,4.76,,38.9,98.97327,,324.01,1,1,3,80.4038,37.3,4.9157
CCOC(C=C(C)CCC=C(C)C)OCC,4.9,,,,,226.19,0,2,8,69.462,18.46,4.0782
CC=CC=CC(=O)[O-].CC=CC=CC(=O)[O-].[Ca+2],-1.77327,,,,,262.05,0,4,4,63.676,80.26,-0.6436
CC(C)[N+](C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)C(C)C,4.19,,,,,353.26,1,1,8,108.7988,43.09,4.1115
CNC(C)CCC=C(C)C.CNC(C)CCC=C(C)C.O=C(O)C(O)C(O)C(O)C(O)C(=O)O,-2.42,,,,,492.34,8,8,13,133.6722,179.58,1.2806
CN1C(=O)CN2CCc3ccccc3C2c2cc(Cl)ccc21,3.22,,,,,312.1,0,2,0,88.424,23.55,3.2639
NC(=O)CN1CCCC1=O,-1.54,1,,,0.447901393,142.07,1,2,2,35.0084,63.4,-0.9059
O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,3.03,,,,,395.2,1,4,6,110.3002,52.65,3.2171
[Cl-].[Cl-].[Hg+2],-7.95,,,,,271.91,0,0,0,0,0,-5.9945
CC1CNc2c(cccc2S(=O)(=O)NC(CCCN=C(N)N)C(=O)N2CCC(C)CC2C(=O)O)C1,-0.82,0.46,,,,508.25,5,6,9,133.3548,180.21,0.7029
CC,1.81,,150,381.645,,30.05,0,0,0,11.348,0,1.0262
N=c1ccn(C2CCC(CO)O2)c(O)n1,-0.63,0.96,,,1.833152116,211.1,3,6,2,49.9763,91.36,-0.26193
N=C(N)NCCCC(N)C(=O)O,-4.19,,,,,174.11,5,3,5,44.762,125.22,-1.33843
C#CC(=NOCC1OCCO1)c1ccccc1,2.7583,,,,,231.09,0,4,4,63.456,40.05,1.4134
CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCCCC1,3.82,,,,,333.14,1,4,5,91.7507,55.4,3.9299
CC(C)(O)C(=O)c1ccccc1,2.19,,,,,164.08,1,2,2,47.0703,37.3,1.6402
Cc1cccc(C)c1NC(=O)NCCCNC(C)C,2.68,0.86,,,2.321543928,263.2,3,2,6,80.6931,53.16,2.81304
CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,3.44,,,,,298.07,1,3,2,81.0923,54.37,3.7647
CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1Cl,3.76,,,,,395.15,0,6,9,105.851,68.98,3.58102
CCOC(=O)Oc1ccc(CCNC(=O)C(CCSC)NC(C)=O)cc1OC(=O)OCC,1.3,,,,,470.17,2,9,12,119.0594,129.26,2.6737
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(OC3CC(C)(O)C(O)C(C)O3)C(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,1.63,,,,,915.52,5,18,13,230.338,238.67,1.8335
O=c1[nH]c(=O)n(C2CCCO2)cc1F.O=c1cc[nH]c(=O)[nH]1,0.024,0.48,,,1.242234212,312.09,3,6,1,73.1871,129.81,-0.9521
CCCCCC(O)C=CC1C(O)CC(=O)C1CCCCCCC(=O)O,3.2,,,,,354.24,3,4,13,97.2374,94.83,3.4751
CC(CN1c2ccccc2Sc2ccc(S(=O)(=O)N(C)C)cc21)N(C)C,3.29,,,,,391.14,0,5,5,108.0348,43.86,3.4897
CCOC(=O)C(C)CC,2.19934,,,,,130.1,0,2,3,36.088,26.3,1.5956
CC(C)NCCCC1(C(N)=O)c2ccccc2-c2ccccc21,3.11,,,,,308.19,2,2,6,94.2251,55.12,3.2166
CC(=C(OCCOc1ccc(Cl)cc1)c1ccc(Cl)cc1Cl)n1ccnc1,4.77,,,,,422.04,0,4,7,110.372,36.28,6.2846
CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,2.35,,,,,336.11,1,4,3,89.5682,83.55,2.2532
[Cl-].[Cl-].[Cu+2],-8.27,,,,,132.87,0,0,0,0,0,-5.9945
Cl[Al](Cl)Cl,1.65,0.02,,,2.585012326,131.89,0,0,0,23.313,0,1.6877
O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1,3.6,,,,,318.09,0,4,4,89.243,52.6,4.125
[Zn],0.16,0.35,,,,63.93,0,0,0,0,0,-0.0025
[Cr],-0.16,0.05,,,,51.94,0,0,0,0,0,-0.0025
CC(Cc1ccc2c(c1)OCO2)NO,1.75,,,,,195.09,2,4,3,50.6532,50.72,1.3251
CCNC(C)Cc1ccc2c(c1)OCO2,1.71,,,,,207.13,1,3,4,59.4077,30.49,1.9558
c1ccc(Nc2ccc(Nc3ccccc3)cc2)cc1,2.96,,,,,260.13,2,2,4,85.8914,24.06,5.1738
O=C(NC(c1ccccc1)C1CCCCN1)c1cccc(C(F)(F)F)c1Cl,3.55,,,,,396.12,2,2,4,98.7449,41.13,4.972
CC(=O)SCC(C)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O,2.16,,,,,406.16,2,5,8,106.7505,103.78,1.7053
NC(Cc1ccc(Cl)cc1)C(=O)O,-0.47,,,,,199.04,2,2,3,50.7672,63.32,1.2944
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,2.2,0.08599,2.319,5.9002317,,381.07,2,9,5,88.2377,149.47,0.48562
COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,1.2,,,,,364.08,2,7,4,88.6277,127.35,1.39044
NS(=O)(=O)c1cc2c(cc1Cl)NC(CC1CCCC1)NS2(=O)=O,1.27,,,,,379.04,3,5,3,87.1324,118.36,1.5976
CNC(C)C(O)c1ccc(O)cc1,0.04,,,,,181.11,3,3,3,51.5883,52.49,1.0335
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(OC(=O)CCC(=O)O)C(C)(C)C5CCC43C)C2C1,4.27,,,,,570.36,2,5,5,153.8146,117.97,6.8283
CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,4.21,0.006078,250.3,636.83829,,397.06,1,6,10,100.8155,64.63,3.7726
O=S(O)OCC1OC(OC2(COS(=O)O)OC(COS(=O)O)C(OS(=O)O)C2OS(=O)O)C(OS(=O)O)C(OS(=O)O)C1OS(=O)O,-0.24,,,,,853.81,8,19,21,145.7406,399.93,-4.1076
CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1,1.28,,,,,224.12,2,4,5,61.1949,75.4,1.6262
Clc1ccccc1-c1nnc(-c2ccccc2Cl)nn1,3.1,,0,,,302.01,0,4,2,78.514,51.56,3.9074
CCCC(=NOCC)C1C(=O)CC(CC(C)SCC)CC1=O,4.38,0.05472,11.87,30.200841,,327.19,0,5,9,92.408,55.73,3.8751
O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,3.28,0.055,52.96,134.746128,62.54058442,395.16,1,5,5,108.7232,75.17,2.4238
C=CC[N+](C)(C)CC=C,1.4,,,,,126.13,0,0,4,42.2364,0,1.4348
CCCCOC(=O)CO,0.88,,,,,132.08,1,3,4,32.9528,46.53,0.322
O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,3.92,,,,,369.22,1,6,7,101.7647,81.93,3.4647
CCCCCCCCCCCCCCCCC1CO1,7.97812,,,,,268.28,0,1,15,84.669,12.53,6.2566
COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0.91,0.5,,,1.622983871,290.14,2,7,5,79.7608,105.51,1.2576
CC(C)(CCCCCC(O)CCCCCC(C)(C)C(=O)O)C(=O)O,5.3,0.01,,,5.598831548,344.26,3,3,14,95.0104,94.83,4.4699
C=C1c2c(Cl)ccc(O)c2C(O)=C2C(=O)C3(O)C(O)=C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12.O=C(O)c1cc(S(=O)(=O)O)ccc1O,-0.15,,,,,694.09,9,13,4,160.8551,293.52,0.396
NS(=O)(=O)c1cc(C(=O)NN2CC3C4CCC(C4)C3C2)ccc1Cl,0.53,,,,,369.09,2,4,3,89.6754,92.5,1.6101
CCCCCCCCN(C)C,2.67,0.5627,35.14,89.406702,,157.18,0,1,7,51.93,3.24,2.9085
CONC(=O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1,3.94,0.291,,,6.326328529,623.18,2,11,9,161.2744,132.61,3.7505
CCOC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,3.24,,,,,488.24,1,8,6,125.1008,116.2,3.6993
O=c1[nH][nH]c2ccccc12,1,,,,,134.05,2,1,0,38.9194,48.65,0.8562
Cc1cccc(C)c1NC1=NCCCS1,2.39,,,,,220.1,1,3,1,68.9157,24.39,3.20824
O=CO[Al](OC=O)OC=O,2.12,,,,,161.97,0,6,6,27.201,78.9,-1.5097
CC(=O)O[Al].O.O,2.52,,,,,122.02,0,2,0,24.7476,89.3,-2.0164
COc1ccc2[nH]c(SCc3ncc(C)c(OC)c3C)nc2c1,3.22,,,,,329.12,1,5,5,92.4697,60.03,3.88424
CCC(C)C(=O)OC1CCC=C2C=CC(C)C(CCC3CC(O)CC(=O)O3)C21,3.95,,,,,390.24,1,5,6,106.2908,72.83,3.9495
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2ccc(O)c(OC)c2)C1OC,3.78,,,,,590.26,2,9,7,158.9585,119.55,4.2591
C=C(C)C(=O)OCCC[Si](Cl)(Cl)Cl,4.07,,,,,259.96,0,2,5,58.51,26.3,3.1511
CCC1NC(=O)c2cc(S(N)(=O)=O)c(Cl)cc2N1,0.36,,,,,289.03,3,4,2,67.9931,101.29,0.8788
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,1.54,,,,,421.04,3,5,3,90.6954,118.36,1.6254
Nc1nc2[nH]cnc2c(=O)[nH]1,-0.909385,,,,,151.05,3,4,0,38.9218,100.45,-0.7716
COc1cc(S(C)=O)ccc1-c1nc2ncccc2[nH]1,1.18,0.41,,,,287.07,1,4,3,78.2091,67.87,2.3709
O=C(O)CCCCCCCCCCCBr,5.1,,,,,278.09,1,1,11,67.5998,37.3,4.3669
CCOC(=O)c1ccccc1OC,2.33,,,,,180.08,0,3,3,48.9505,35.53,1.8719
COCC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)N(C)CC(O)CO)c1I,-2.05,0.99,,,0.526639452,790.87,6,8,11,140.5776,168.66,-0.4065
COc1ccc2[nH]cc(CCNC(C)=O)c2c1,0.61,0.498,0,,,232.12,2,2,4,67.2384,54.12,1.8551
CCCCCCCCCC=CC=CC=CC=CC=CC(=O)OCC,7.51,,,,,330.26,0,2,14,104.943,26.3,6.4712
c1cc(C(c2ccc(OCC3CO3)cc2)C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1,5.4307,,,,,622.26,0,8,17,170.394,87.04,5.761
C=CC(=O)OCCOCCOCC,0.85,,,,,188.1,0,4,8,48.468,44.76,0.7687
Nc1ncnc2[nH]cnc12,-0.09,,,,,135.05,2,4,0,36.0961,80.48,-0.0649
CS(=O)(=O)c1ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc1,0.39,,,,,357,2,4,6,77.9113,83.47,1.3815
CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,6.06,,40.7,103.55301,,262.23,1,1,0,84.2068,20.23,5.2847
Nc1cc(Cl)c(NC2=NCCN2)c(Cl)c1,1.96,,,,,244.03,3,4,1,64.8018,62.44,1.9467
COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,2.78,0.0477,23.82,60.605226,,316.99,0,6,5,77.703,55.84,2.4906
CCCCCCCCCCCCCCC1CO1,7.05,,,,,240.25,0,1,13,75.435,12.53,5.4764
CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1,3.76868,,,,,271.19,1,2,2,81.0288,23.47,3.3264
Cc1ccc(N(SC(F)(Cl)Cl)S(=O)(=O)N(C)C)cc1,3.9,,,,,345.98,0,3,5,79.4008,40.62,3.31442
CCOc1cc(Cc2cnc(N)nc2N)cc(OCC)c1-n1cccc1,2.89,0.12,,,,353.19,2,7,7,101.7698,101.21,2.8199
CN(C)CCN1CCN(c2cccc(Cl)c2)C1=O,1.06,,,,,267.11,0,2,4,74.321,26.79,2.1436
C#CCN1CC(=O)N(COC(=O)C2C(C=C(C)C)C2(C)C)C1=O,2.9,,,,,318.16,0,4,5,83.799,66.92,1.6229
CC(CCc1ccc2c(c1)OCO2)NN,2,,,,,208.12,2,4,4,57.6711,56.51,1.1997
O=P(O)(O)C(O)P(=O)(O)O.[Tc],,0.75,,,,288.87,5,3,2,30.095,135.29,-1.3848
CSc1nc(NC(C)C)nc(NC(C)C)n1,3.51,,35.78,91.035054,,241.14,2,6,5,69.1254,62.73,2.2341
O=C(OCc1ccccc1)c1sc(Cl)nc1C(F)(F)F,2.51292,,,,,320.98,0,4,3,67.6875,39.19,4.1723
CC(C)(C)c1cc([N+](=O)[O-])cc(C(C)(C)C)c1O,4.2,,,,,251.15,1,3,1,72.1612,63.37,3.8954
Cc1ccccc1N1CCN(CCc2nnc3n2CCCC3)CC1,2.83,,,,,325.23,0,5,4,96.496,37.19,2.28752
CC12CCC3c4ccc(OS(=O)(=O)O)cc4CCC3C1CCC2=O,2.24,,,,,350.12,1,4,2,88.2426,80.67,3.2934
Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,2.95,,9.844,25.0460892,,226.99,1,2,0,58.1648,33.12,3.55562
CCC(NC(C)C)C(O)c1ccc(O)c(O)c1,1.45,,,,,239.15,4,4,5,67.0821,72.72,1.9078
O=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1,3.57,,64,162.8352,,484.16,1,6,9,130.5232,55.76,4.6668
OC1CN2CCCC(O)C2C1O,-1.02,,,,,173.11,3,4,0,42.6154,63.93,-1.4529
O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12,2.31,,,,,390,1,4,4,90.5448,72.19,2.9735
CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,3.18,,,,,300.21,1,2,0,87.2398,37.3,4.0453
Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,3.47,,7.5,19.08225,,396.17,3,6,6,117.8393,105.82,3.9852
CCCCN1CC(O)C(O)C(O)C1CO,-0.48,,,,,219.15,4,5,4,55.3752,84.16,-1.4543
CCCC(=O)OC1(C(=O)COC(=O)CC)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,3.58,,,,,488.28,1,7,7,128.0878,106.97,4.0935
O=C([O-])CN1CCN(CC(=O)[O-])CCN(CC(=O)O)CCN(CC(=O)[O-])CC1.[Gd+3],-7.7,1,,,0.166985912,559.09,1,11,8,88.4168,170.65,-6.4577
Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)O)cc4cc(S(=O)(=O)O)cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(N)c2c1O,3.9,,,,,872.05,8,16,9,209.0128,359.42,6.67004
CCc1ccc(C(c2ccc(CC)cc2)C(Cl)Cl)cc1,6.09,,,,,306.09,0,0,5,88.977,0,5.747
ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,6.73,1.62E-06,199,506.3157,,315.94,0,0,2,80.632,0,6.1879
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)Cl)cc1,6.13,0.03115,0,,,317.95,0,0,3,80.241,0,5.929
NCc1cccc(C2CCN(C(=O)c3ccc(C#Cc4ccccc4F)o3)CC2)c1,4.13,,,,,402.17,1,3,3,113.2999,59.47,4.297
CCOC(=O)C1C(C)=NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,3.86,0.07,0,,2264.103666,383.07,0,5,4,97.151,64.96,4.1778
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N)C(OC2CCCCO2)C(C)O1,2.09,,,,,627.23,5,13,7,154.2116,204.3,1.5522
CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,4.3,0.00327,23.1,58.77333,,301.13,1,4,7,83.4777,56.79,3.6038
O=C1c2ccccc2C(=O)c2c1ccc(O)c2O,3.04,,,,,240.04,2,4,0,63.0786,74.6,1.8732
Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1,5.19,,,,,454.07,0,4,8,123.226,27.05,7.2992
CCCC(=O)Nc1c(I)cc(I)c(CC(CC)C(=O)O)c1I,4.44,,,,,640.84,2,2,7,113.2515,66.4,4.8923
Cc1ccccc1-n1c(C)nc2ccccc2c1=O,2.64,,,,,250.11,0,3,1,76.814,34.89,3.00254
COCC(O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O,2.01,0.005,3,7.6329,,480.18,3,9,8,121.9718,135.68,0.87
COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,5.08,0.0171,12.5,31.80375,,344.01,0,2,4,88.121,18.46,5.2059
COc1ccc(C(=O)N2CCCC2=O)cc1,0.39,,,,,219.09,0,3,2,58.2715,46.61,1.4578
OCCN1CC(O)C(O)C(O)C1CO,-2.12,1,,,,207.11,5,6,3,47.553,104.39,-3.2621
CC1(c2ccccc2)OC(C(=O)O)=CC1=O,2.71,,,,,218.06,1,3,2,55.6048,63.6,1.4696
O=C(O)c1c2ccccc2cc2ccccc12,3.85,,,,,222.07,1,1,1,68.4133,37.3,3.6912
CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,9.5,,,,,536.44,0,0,10,181.392,0,12.6058
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,0.89,0.23,,,0.273140608,253.05,2,5,3,62.9029,98.22,1.36602
C#CC1(O)CCC2C3CCc4cc(OC)ccc4C3CCC21C,4.15,,,,,310.19,1,2,1,91.3938,29.46,3.9156
CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12,0.53,,,,,290.16,4,4,5,83.544,85.35,2.0437
COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12,1.34,,,,,248.12,2,4,4,68.6621,77.34,1.3918
CN(C)N=Nc1ccccc1,2.59,,,,,149.1,0,2,2,44.645,27.96,2.2469
CCCCCCCCC=CCCCOC(C)=O,6.02,,,,,240.21,0,2,11,73,26.3,4.6365
CC(O)C(N)C(=O)O,-2.94,,,,,119.06,3,3,2,27.292,83.55,-1.2209
CS(=O)(=O)NC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],2.9,0.017,0,,,437.99,1,6,5,91.9344,115.61,3.7487
NCCCN1CCN(CCCN)CC1,-1.43,,,,,200.2,2,4,6,60.2228,58.52,-0.6984
NC(=O)C1c2ccccc2CCc2ccccc21,3.26,,,,,237.12,1,1,1,71.3294,43.09,2.4024
COC1OC2OC3(C)CCC4C(C)CCC(C1C)C24OO3,3.53,,,,,298.18,0,5,1,73.837,46.15,2.8408
Nc1ccc(Cl)cc1C(=O)c1ccccc1,3.24,,,,,231.05,1,2,2,65.7389,43.09,3.1532
CN(CC1(C)CCCO1)S(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,1.54,,,,,382.04,1,5,5,86.232,106.77,1.177
O=C(Cl)c1c(Cl)c(Cl)c(C(=O)Cl)c(Cl)c1Cl,3.48,,,,,337.8,0,2,2,66.849,34.14,5.0582
CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O,4.42,,,,,220.15,0,2,0,65.09,34.14,3.0832
CC(C)CCCCOC(=O)c1ccccc1C(=O)OCCCCC(C)C,7.12,,,,,362.25,0,4,12,104.385,52.6,5.6528
CSc1ccc(C(=O)C(C)(C)N2CCOCC2)cc1,3.47,,,,,279.13,0,4,4,79.0245,29.54,2.702
CCC(C)C1OC2(CCC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,2.7,,,,,874.51,3,14,8,227.3994,170.06,5.6014
CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O.O.O.O,0.951661,,,,,403.14,3,5,4,99.8703,207.23,-2.156
CC(C)c1cc(C(C)C)cc(C(C)C)c1,6.28,,,,,204.19,0,0,3,68.709,0,5.0568
COc1ccc(CCNCC(O)c2ccc(O)cc2)cc1OC,2.6,,,,,317.16,3,5,8,89.1863,70.95,2.2751
C[N+]12CCCCC1CCC(=C(c1cccs1)c1cccs1)C2,4.87,,,,,330.13,0,2,2,97.4514,0,5.4044
c1ccc(-c2nc3ccccc3[nH]2)cc1,3.24,,,,,194.08,1,1,1,61.5297,28.68,3.2299
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC,1.1,0.84,,,0.428241603,369.17,2,6,7,97.7354,101.73,1.2851
O=C1OC(c2ccc(O)c(S(=O)(=O)O)c2)(c2ccc(O)c(S(=O)(=O)O)c2)c2c(Br)c(Br)c(Br)c(Br)c21,0.69,,,,,789.64,4,8,4,138.3823,175.5,5.1035
COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1OC(F)F,3.21,,,,,367.12,0,6,5,89.146,74.19,3.0823
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,2.34,0.066,,,,764.43,5,13,7,191.221,182.83,3.2473
COC(=O)C(C)N(C(=O)Cc1ccccc1)c1c(C)cccc1C,3.4,,,,,325.17,0,3,5,95.026,46.61,3.44064
COc1ccc(C=CC(=O)OCCC(C)C)cc1,4.34,,,,,248.14,0,3,6,72.442,35.53,3.2977
CC(CN(C)C)CN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,4.57,,,,,366.14,0,3,4,96.733,6.48,5.5058
CC(=O)OC1(C(C)=O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,3.33,0.02,,,204.5917636,386.25,0,4,2,106.435,60.44,4.6552
Nc1ccccc1C(=O)OCC(O)CO,-1.03,,,,,211.08,3,5,4,54.2295,92.78,-0.2212
CC(Cl)(Cl)Cl,2.49,0.6658,0.1203,0.30607929,,131.93,0,0,0,25.964,0,2.3765
CN(C)c1ccc(SC#N)cc1,2.22,,,,,178.06,0,3,2,52.239,27.03,2.32578
O=C(C(Cl)Cl)N1CCOC12CCCCC2,3.4,,,,,251.05,0,2,1,58.975,29.54,2.3093
CC(=O)Nc1ccc(C)c(Cl)c1,2.67,,,,,183.05,1,1,1,50.4927,29.1,2.60682
C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N,4.03,,,,,273.17,1,3,6,83.5369,52.32,4.1167
CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC31C54)C2,3.9,0.87,,,,778.39,2,11,7,214.0775,133.87,4.7536
CCNC(=O)NCc1cccc(Cl)c1,1.08,,,,,212.07,2,1,3,57.3644,41.13,2.1591
CC(=Cc1ccc(C(=O)O)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C,6.49,,,,,348.21,1,1,3,108.6743,37.3,6.2943
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c(Cl)c1,5.8,,,,,538.96,2,4,4,113.6279,80.32,7.093
CCCCCO,1.53,,,,,88.09,1,1,3,26.6108,20.23,1.1689
CCCCO,0.88,,,,,74.07,1,1,2,21.9938,20.23,0.7788
O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,1.22,0.77,3,7.6329,,268.1,1,3,4,71.0442,41.57,1.402
NC1=NC(=O)N=CC1,-1.73,,,,,111.04,1,2,0,30.1274,67.81,-0.0619
C[N+](C)(C)CCOC(=O)CCC(=O)OCC[N+](C)(C)C,0.72,,,,,290.22,0,4,9,76.9508,52.6,0.2654
CCCO,0.25,,,,,60.06,1,1,1,17.3768,20.23,0.3887
O=C(O)C(Cl)(Cl)Br,1.47,,,,,205.85,1,1,1,30.9998,37.3,1.5973
Cc1cnc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)s1,3.43,0.003,,,6.232656955,351.03,1,6,2,84.99,96.44,1.27562
CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N,2.26,,,,,363.19,3,4,8,106.7432,81.07,3.39018
CC(C(=O)O)c1ccc(C2CCCCC2)c2ccccc12,4.05,,,,,282.16,1,1,3,85.8248,37.3,5.0756
CCCCCCC1CCCC(=O)O1,3.44,,,,,184.15,0,2,5,52.49,26.3,3.0525
CCC(=O)Nc1ccc(Cl)c(Cl)c1,3.07,0.0713,11.3,28.75059,,217.01,1,1,2,55.3827,29.1,3.3419
CCC1(c2ccccc2)NC(=O)N(C)C1=O,1.69,,1.4,3.56202,,218.11,1,2,2,59.7127,49.41,1.4735
CCCCCCCCCCn1cc[n+](CCCCCCCCCC)c1C,6.43,,,,,363.37,0,1,18,114.584,8.81,7.36542
C=C(C#N)C(=O)OCC,0.92,,,,,125.05,0,3,2,31.386,50.09,0.62928
CC1OC(OCC2OC(Oc3c(-c4ccc(OCCO)c(OCCO)c4)oc4cc(OCCO)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,0.46,,,,,742.23,10,19,15,172.944,297.12,-2.6906
O=C(C=Cc1ccc(O)c(O)c1)OC(C(=O)O)C(OC(=O)C=Cc1ccc(O)c(O)c1)C(=O)O,2.29,,,,,474.08,6,10,9,112.6428,208.12,1.2284
Cc1ccc(S(=O)(=O)NCl)cc1,1.68,,,,,205,1,2,2,47.3535,46.17,1.42712
Cc1cc(O)c(C(=O)NC(C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CSC23)c2ccc(O)cc2)cn1,1.11,0.03,,,,612.12,5,13,9,148.1593,212.76,0.32672
NP(N)(=O)NC(=O)c1ccc(F)cc1,0.5,,,,,217.04,3,2,2,49.8475,98.21,0.581
O=[N+]([O-])OCCN(CCO[N+](=O)[O-])CCO[N+](=O)[O-],-0.92,,,,,284.06,0,10,12,55.2792,160.35,-1.0867
CC1=CP(=O)(c2ccccc2)CC1,2.94,,,,,192.07,0,1,1,56.9235,17.07,2.9825
CCNC(=O)OC1CCN(c2nncc3cc(OC)c(OC)cc23)CC1,1.81,0.08,64.57,164.285451,,360.18,1,7,5,98.0347,85.81,2.3619
CCC(=O)c1ccc(O)cc1,2.03,,,,,150.07,1,2,2,42.7283,37.3,1.9849
CCCCCCCCCCC=CC=O,4.9739,,,,,196.18,0,1,10,62.431,17.07,4.2723
CN(C1CCCCC1)S(=O)(=O)c1ccccc1N,1.43,,,,,268.12,1,3,3,72.6762,63.4,2.222
CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC,5.71,,,,,523.4,0,6,27,143.5719,77.05,6.4873
CCCCCCC1CCC(=O)O1,2.72,,,,,170.13,0,2,5,47.873,26.3,2.6624
COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(OC)C(C)O5)C(OC(=O)O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(OC(C)=O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1,0.84,,,,,1184.49,9,26,18,279.8037,379.57,1.67792
CC(=Cc1ccccc1)[N+](=O)[O-],2.52,,,,,163.06,0,2,2,47.0874,43.14,2.3241
Cc1ccc(S(N)(=O)=O)cc1,0.82,,,,,171.04,1,2,1,42.5522,60.16,0.64242
CCCCCCCCCCCCCCCCCC(=O)O[Al].O.O,8.03,,,,,346.27,0,2,16,98.6196,89.3,4.2252
CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCNCC3)cc21,-1.02,0.13,,,,319.13,2,5,3,85.882,74.57,1.2683
Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCNC(C)c3ccccc3)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1c[nH]cn1,0.73,,,,,1472.58,21,32,37,357.557,639.1,-6.23068
CN1C(C(=O)Nc2ccccn2)C(=O)c2sc(Cl)cc2S1(=O)=O,2.62,,,,,370.98,1,6,2,85.263,96.44,1.6206
CCCOC(=O)c1cncn1C(C)c1ccccc1,3.07,,,,,258.14,0,4,5,73.0555,44.12,3.0592
COc1ccc(C(=O)CC(=O)c2ccc(C(C)(C)C)cc2)cc1,4.53,,,,,310.16,0,3,5,91.414,43.37,4.4484
O=[N+]([O-])c1ccc(F)c([N+](=O)[O-])c1,1.69,,,,,186.01,0,4,2,39.7088,86.28,1.6421
CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1,6.18,5.21E-06,,,,447.23,1,4,5,137.6698,50.94,6.7779
CC(=O)CC(=O)Nc1ccc(S(=O)(=O)O)cc1,0.81,,,,,257.04,2,4,4,60.1843,100.54,0.8509
Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl,7.54,8.62E-09,0,,,403.85,2,2,2,89.0796,40.46,6.609
CN(N=O)C(=N)N[N+](=O)[O-],-0.97,,,,,147.04,2,5,2,31.4148,111.69,-0.68433
COc1ccc(CCO)cc1,1.46,,,,,152.08,1,2,3,43.7838,29.46,1.23
CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.N#CN=C=[N-],12,,,,,549.52,0,2,28,176.299,58.45,12.65678
NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O,-1.72,,,,,307.08,6,6,9,71.2744,158.82,-2.2061
O=P(O)(O)Oc1ccccc1,0.52,,,,,174.01,2,2,2,39.1141,66.76,1.1581
CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1,6.2,,,,,451.16,0,5,9,118.057,68.55,6.62798
CCCCCCC1(C)CCC(=O)O1,3.35,,,,,184.15,0,2,5,52.49,26.3,3.0525
O=c1[nH]sc2cc(Cl)ccc12,1.23,,,,,184.97,1,2,0,47.4557,32.86,2.243
CC=CCN=NC(=O)c1ccncc1,1.53,,,,,189.09,0,3,3,53.1045,54.68,2.2501
Clc1ccc(Oc2ccccc2)cc1,4.7,,,,,204.03,0,1,2,57.968,9.23,4.1323
CN(C)C(C)(C)CO,0.29,,,,,117.12,1,2,2,34.8518,23.47,0.3189
CC1C(=O)N=C2Nc3cccc(Cl)c3CN21,1.36,,,,,235.05,1,3,0,62.5217,44.7,1.8522
Cc1cc(O)c(C)c(C)c1O,1.69,,,,,152.08,2,2,0,43.9826,40.46,2.02306
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C(F)(F)F,-0.46,0.04,,,24.6823489,296.06,3,6,2,57.9443,104.55,-0.8039
OCc1c[nH]c2ccccc12,2.31,,,,,147.07,2,1,1,44.2215,36.02,1.6602
Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,-0.76,0.52,,,8.585856413,266.1,0,8,2,65.907,80.28,-1.1934
CC(C(=O)O)c1ccc(C=C2CCCCC2=O)cc1,3.36,,,,,258.13,1,2,3,73.9448,54.37,3.4012
CC(=O)CCc1ccco1,1.88256,,,,,138.07,0,2,3,37.71,30.21,1.8012
OCCSc1ccccc1,2.18,,,,,154.05,1,2,3,44.2518,20.23,1.771
CNC(=O)Oc1ccccc1C1OCCO1,0.67,,,,,223.08,1,4,2,56.1707,56.79,1.4502
CCCC1CCCC(=O)O1,1.94,,,,,142.1,0,2,2,38.639,26.3,1.8822
CN(C)CCCNCCC#N,-0.04,,,,,155.14,1,3,6,46.2707,39.06,0.44138
CCOc1cc2ncc(C#N)c(Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1NC(=O)C=CCN(C)C,4.47,0.01,,,,556.2,2,8,11,157.2544,112.4,5.93248
COC(=O)C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O,5.28,,,,,394.21,1,3,10,120.3798,63.6,5.8102
CN1CC(O)C2=CC(N=NC(N)=O)C(=O)C=C21,0.43,,,,,236.09,2,5,1,58.0372,108.35,-0.4148
COc1cc(C)c(Cc2cnc(N)nc2N)cc1OC,1.23,,,,,274.14,2,6,4,77.9458,96.28,1.55742
CCC1OC(=O)C(O)=C1C,0.698242,,,,,142.06,1,3,1,35.4998,46.53,1.1538
CC(Oc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)C(=O)O,3.99,,,,,361.03,1,4,5,78.4908,68.65,4.398
Cc1cc(C)c(C)c(O)c1,2.81,,,,,136.09,1,1,0,42.3178,20.23,2.31746
COC1(NC(=O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,-0.24,0.15,,,1.266296688,575,4,14,9,127.9847,219.93,-1.3975
CCCCCCCCOC(=O)c1ccccc1O,4.0429,,,,,250.16,1,3,8,71.7653,46.53,3.9095
[O-][n+]1cccc(CO)c1,0.02,,,,,125.05,1,2,1,31.3248,47.17,-0.1877
CC(Oc1cc(Cl)ccc1Cl)C(=O)O,2.98,,,,,233.99,1,2,3,54.1878,46.53,2.8453
O=c1[nH]cnc2c1ncn2C1CCC(CO)O1,-1.24,0.951,0,,8.579761259,236.09,2,6,2,58.3785,93.03,-0.2105
CCCC1(C(O)CC=CC2C(O)CC(=O)C2CCCCCCC(=O)OC)CCC1,4.17895,,,,,408.29,2,5,13,113.2846,83.83,4.3437
NS(=O)(=O)c1ccccc1Cl,0.74,,,,,190.98,1,2,1,42.8252,60.16,0.9874
O=C(C=Cc1ccccc1)NCCO,1.13,,,,,191.09,2,2,4,55.5715,49.33,0.8083
ClCc1cccnc1,1.31,,,,,127.02,0,1,1,33.794,12.89,1.8204
ClCc1ccccn1,1.36,,,,,127.02,0,1,1,33.794,12.89,1.8204
CC(C)C(NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(N)CCCN=C(N)N)C(=O)NC(Cc1ccc(O)cc1)C(=O)O,0.99,,,,,679.37,11,10,22,175.0518,327.67,-2.4009
CC1(C)OC(=O)NC1=O,-0.66,,,,,129.04,1,3,0,28.7027,55.4,0.0314
CC(C)(C)C(=O)NCCCC(=O)O,0.76,,,,,187.12,2,2,4,49.3345,66.4,1.0135
Cc1ccnc(N)c1,0.57,,,,,108.07,1,2,0,33.3864,38.91,0.97222
CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O,1.35,0.85,,,1.322707854,349.11,3,5,4,89.0289,112.73,0.3181
CCC1CCC(=O)O1,0.46,,,,,114.07,0,2,1,29.405,26.3,1.102
CC(Cc1ccccc1)NCCC(c1ccccc1)c1ccccc1,6.02,,,,,329.21,1,1,8,106.9547,12.03,5.4294
ClCCCCBr,2.79,,,,,169.95,0,0,3,33.748,0,2.4003
Cc1ncc[nH]1,0.24,,,,,82.05,1,1,0,23.3247,28.68,0.71812
Cc1cscn1,0.97,,,,,99.01,0,2,0,26.851,12.89,1.45152
CC(C)OC(=O)CCCCC(=O)OC(C)C,2.38,,,,,230.15,0,4,7,60.924,52.6,2.45
CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)CC2S(=O)(=O)C1(C)C,1.56,,,,,347.1,0,7,3,78.5438,107.05,0.2104
Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl,1.68,0.09194,1.791,4.5568413,,253.97,2,4,3,51.7582,85.44,1.5731
CCCCCCCCCCCBr,5.97,,,,,234.1,0,0,9,61.021,0,4.9121
CCCCCCCCCBr,4.97,,,,,206.07,0,0,7,51.787,0,4.1319
CCCCCCCCC(C)=O,3.73,,,,,156.15,0,1,7,48.674,17.07,3.326
CC(C)NCC(O)c1ccccc1Cl,1.77,,,,,213.09,2,2,4,59.5505,32.26,2.3714
CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C,4.3,0.0003605,18.47,46.993221,,305.16,0,3,2,90.938,35.91,4.1822
O=C(O)CCCCCCCCCCC(=O)O,3.39,,,,,230.15,2,2,11,61.4416,74.6,3.0566
CC(C)N=C=NC(C)C,2.02,,,,,126.12,0,2,2,40.135,24.72,1.9771
CCSCCCl,2.24,,,,,124.01,0,1,3,33.719,0,1.9783
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1C=CBr,-0.42,,,,,332,3,6,3,70.9033,104.55,-0.4571
CN1CCN(N)CC1,-0.22,,,,,115.11,1,3,0,33.2574,32.5,-0.8925
CCCOC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C(=O)OCCC,4.11,,,,,385.96,0,4,6,87.629,52.6,5.4338
C=CCCCCCCCCC(=O)OCC,4.77,,,,,212.18,0,2,10,63.766,26.3,3.8563
C[N+](C)(C)CC[N+]1(C)Cc2c(Cl)c(Cl)c(Cl)c(Cl)c2C1,2.17,,,,,356.04,0,0,3,87.8408,0,4.4666
CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)C(CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C1CCCN1C(=O)C1CCC(=O)N1)C(=O)NCC(=O)NC(CC(C)C)C(=O)NC(CCSC)C(N)=O,1.54,,,,,1187.6,14,16,36,303.5224,437.95,-3.5602
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,4.36,0.04,7.399,18.8252757,158.4517045,437.17,1,5,6,113.5978,29.95,4.3081
CNC(=O)C=C(C)OP(=O)(OC)OC,-0.2,0.898,1.49,3.791007,,223.06,1,5,5,50.5332,73.86,1.0537
CCCCNC(=N)NC(=N)N,-1.2,0.9,,,,157.13,5,2,3,45.6872,97.78,-0.20606
Nc1nc(=O)n(C2OC(CO)C(O)C2F)cc1I,-0.58,,,,,370.98,3,7,2,67.525,110.6,-0.9812
c1csc(SSc2cccs2)c1,4.36,,,,,229.94,0,4,3,60.352,0,4.609
CCCC[PH](C)(CCCC)CCCC,6.52,,,,,218.22,0,0,9,73.564,0,4.7664
CC(O)C(O)C1CN=C2NC(N)=NC(=O)C2N1,-2.04,,,,,241.12,5,7,2,60.4664,132.33,-3.0885
CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12,2.22,0.11,,,,371.1,2,6,5,97.8376,126.81,2.4767
Clc1cc(C(Cl)(Cl)Cl)cnc1Cl,3.69,,,,,262.86,0,1,0,53.494,12.89,4.2151
Clc1ccc(C(Cl)(Cl)Cl)cn1,3.48,,,,,228.9,0,1,0,48.484,12.89,3.5617
CNC(=NC#N)NCCSCc1csc(N=C(N)N)n1,0.68,,,,,312.09,4,6,6,83.8562,137.5,-0.07272
Cc1cc(-n2c(=O)[nH]c(=O)n(C)c2=O)ccc1Oc1ccc(S(=O)(=O)C(F)(F)F)cc1,3.75,,,,,457.06,1,8,4,102.3945,120.23,1.61872
CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,3.17,0.0828,,,,330.22,1,3,1,92.3408,54.37,3.8384
CCCCCCCCCC[N+](C)(CCCCCCCCCC)CCC[Si](OC)(OC)OC,5.43,,,,,474.43,0,3,25,142.2104,27.69,7.9826
O=c1nc[nH]c2nc[nH]c12,-0.69,,,,,136.04,2,3,0,34.5094,74.43,-0.3538
Cn1c(N)c(NC(=O)NCCN)c[n+]1CC1=C(C(=O)[O-])N2C(=O)C(NC(=O)C(=NOC(C)(C)C(=O)O)c3nsc(N)n3)C2SC1,-6.17,0.81,,,,666.18,7,16,12,156.8101,302.21,-3.9033
CCC(C)NC(N)=O,0.54,,,,,116.09,2,1,2,32.4721,55.12,0.4532
CCc1oc2ccccc2c1C(=O)c1cc(I)c(O)c(I)c1,4.16,,,,,517.89,1,3,3,102.5653,50.44,5.141
Cc1c(N(C)CS(=O)(=O)O)c(=O)n(-c2ccccc2)n1C,2.23,,,,,311.09,1,6,4,80.5656,84.54,0.76592
Cc1cc(CC(C)CC(C)(C)C)n(O)c(=O)c1.NCCCO,3.72,,,,,312.24,3,5,5,90.3207,88.48,2.33632
C=C(C)C(=O)OCC(CC)CCCC,4.54,,,,,198.16,0,2,7,59.079,26.3,3.3221
O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,0.16,,3,7.6329,,462.03,4,5,4,108.7967,110.77,3.076
Cc1ccc(CC=O)cc1C,2.18387,,,,,148.09,0,1,2,45.684,17.07,2.04484
COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1,5.59,0.32,,,,458.25,1,5,8,135.0177,42.32,5.3513
CCCOCCOCCO,0.31,,,,,148.11,1,3,7,39.0148,38.69,0.4219
CN1c2c(O)nc(N)nc2NCC1CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,-0.22,,,,,459.19,7,10,9,119.4814,203.03,0.1546
CSc1nc2cc(Cl)c(Oc3cccc(Cl)c3Cl)cc2[nH]1,3.93,,,,,357.95,1,3,3,89.4207,37.91,6.0373
CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,2.93,0.01,,,,246.13,1,2,4,68.5448,54.37,2.7864
CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1ccnc1,1.4,0.00839,19.6,49.86828,,345.09,0,4,5,82.284,39.41,4.5602
NC(=O)CS(=O)C(c1ccccc1)c1ccccc1,2.4,,,,,273.08,1,2,5,76.9308,60.16,2.01
CN(C)CCc1c[nH]c2ccccc12,1.71,,,,,188.13,1,1,3,60.5567,19.03,2.272
CN1C(=O)N(c2ccccc2Br)Cc2cnc(Nc3ccc4c(c3)OCC(CO)O4)nc21,2.88,,,,,497.07,2,7,4,122.8775,100.05,3.6912
CCC(C)OC(C)CC,3.29,,,,,130.14,0,1,4,40.591,9.23,2.6
Brc1cc(Br)c(Oc2cc(Br)c(Br)cc2Br)cc1Br,7.9,,,,,637.54,0,1,2,99.158,9.23,8.0539
C1=CC2C3C=CC(C3)C2C1.C=C(C)C.Cc1ccc(O)cc1,3.43,,,,,296.21,1,1,0,94.8058,20.23,5.66762
CCCCCCCCCCCCCCOCC1CO1.CCCCCCCCCCCCCOCC1CO1.CCCCCCCCCCCCOCC1CO1,5.87,,,,,768.72,0,6,42,231.06,65.28,14.1384
CCN(CC)C(C)=O,0.34,,,,,115.1,0,1,2,33.602,20.31,0.8747
CCCCCCCCCCCCc1ccc(S(=O)(=O)O)cc1,5.96,,,,,326.19,1,2,12,91.8046,54.37,5.3967
COc1ccccc1N1CCN(CC(O)COc2cc(OC)c(OC)c(OC)c2)CC1,2.84,,,,,432.23,1,8,10,119.2468,72.86,2.2829
COc1ccc(N=Nc2cc(C)c(N=Nc3ccc(S(=O)(=O)O)cc3)cc2OC)cc1,3.92,,,,,440.12,1,8,7,115.3336,122.27,6.08972
CN(C(=O)CCCOc1ccc2[nH]c(=O)ccc2c1)C1CCCCC1,3.28,,,,,342.19,1,3,6,98.9407,62.4,3.4782
Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)N2C=O,-3.8,1,,,,473.17,7,9,10,120.7823,219.84,-0.7311
C=CC(N)CCC(=O)O,-2.16,1,,,0.629378284,129.08,2,2,4,35.0422,63.32,0.3645
CN(N=O)C(N)=O,-0.03,,,,,103.04,1,3,1,23.1414,75.76,-0.3217
CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C,4.78,9.42E-07,9.95,25.315785,,286.21,0,4,7,79.134,52.6,3.4356
CO[Si](OC)(c1ccccc1)c1ccccc1,4.23,,,,,244.09,0,2,4,71.924,18.46,1.5358
CCN(CC)c1ccc2cc(-c3nc4cc(S(N)(=O)=O)ccc4o3)c(=O)oc2c1,1.56775,,,,,413.1,1,7,5,110.4212,119.64,3.0948
C=CCC=CCC=CCC=CC,5.06,,,,,162.14,0,0,6,57.142,0,4.0312
NC1CONC1=O,-1,,,,,102.04,2,3,0,22.0701,64.35,-1.6249
CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],2.41,,,,,367.3,0,0,15,108.1994,0,3.9681
CC(C)(C)NCC(O)CSc1nc(-c2ccc(C(N)=O)s2)cs1,1.6,,,,,371.08,3,7,7,98.4314,88.24,2.8116
CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0.25,0.62,3,7.6329,3.789934864,233.04,1,4,1,49.6736,91.75,-0.795
NC(=O)C(Cl)Cl,0.19,,,,,126.96,1,1,1,24.6884,43.09,0.2754
O=C1CCCN1C1CCCCC1,2.96,,,,,167.13,0,1,1,47.82,20.31,1.9415
O=C1NC(=O)C2(CCOc3ccc(F)cc32)N1,0.78,,,,,236.06,2,3,0,54.8644,67.43,0.6429
ClC(Cl)(Cl)c1ccc(C(Cl)(Cl)Cl)cc1,4.62,,,,,309.84,0,0,0,64.916,0,5.34
CCCCCC(O)C1C(=O)OC(C)C(O)C=CC=CC=CC=CC=C(C)C(O)C(O)C(O)CC(O)CC(O)CC(O)CC(O)CC1O,0.19,,,,,670.39,10,12,5,176.656,228.6,0.8588
CCCC[Sn](Cl)(Cl)CCCC,6.67,,,,,303.98,0,0,6,56.89,0,4.5064
CC(C)c1ccc2oc3nc(N)c(C(=O)O)cc3c(=O)c2c1,2.9,,,,,298.1,2,5,2,83.2457,106.42,2.745
C[N+](C)([O-])CCCN1c2ccccc2CCc2ccccc21,3.96,,,,,296.19,0,2,4,92.2574,26.3,3.8876
CC1(C)Cc2cccc(N)c2O1,2.52,,,,,163.1,1,2,0,49.2654,35.25,1.9823
NS(=O)(=O)Cc1noc2ccccc12,0.48,0.6,,,0.16128621,212.03,1,4,2,50.8202,86.19,0.6163
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CCO,5.68,,,,,286.23,1,1,5,93.2118,20.23,5.5103
C#CC1(O)CCC2C3CCC4=C(CCC(=O)C4)C3CCC21C,2.86,,,,,298.19,1,2,0,85.9458,37.3,3.6366
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,2.97,0.0516,0,,5567.78169,298.19,1,2,0,85.8758,37.3,3.4925
C=CCOCC(CC)(CO)CO,0.776298,,,,,174.13,2,3,7,47.9116,49.69,0.57
C=CCOCC(CC)(CO)COCC=C,1.85,,,,,214.16,1,3,10,61.8418,38.69,1.7803
CCCO[Si](OCCC)(OCCC)OCCC,3.78,,,,,264.18,0,4,12,70.726,36.92,3.1284
CC1=C2N=C(C=C3N=C(C(C)=C4[N-]C(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)([O-])OC1C(CO)OC(n6cnc7cc(C)c(C)cc76)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O.[C-]#N.[Co+3],2.46,,,,,1354.57,9,20,26,336.5692,488.71,3.40921
CCN(CC)c1ccc(C=NN(c2ccccc2)c2ccccc2)cc1,5.32999,,,,,343.2,0,3,7,112.62,18.84,5.705
CO[Si](OC)(OC)OC,-0.13,,,,,152.05,0,4,4,33.79,36.92,0.0076
O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,3.2,0.02755,26.87,68.365341,,247.05,2,2,2,68.3304,54.02,3.379
CC(C)(CCC(=O)O)C(=O)O,0.67,,,,,160.07,2,2,4,38.2866,74.6,0.962
CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C,8.23,,,,,330.29,0,1,12,108.319,17.07,7.5013
CC(C)CC(C)(c1ccc(O)cc1)c1ccc(O)cc1,3.92,,,,,270.16,2,2,4,82.1226,40.46,4.4499
CN(C)C1C(=O)C(C(=O)NCN2CCCC2)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3CC12,0.93,,,,,527.23,4,10,4,131.8476,164.55,-0.7838
CC(C)C(OC(=O)c1ccccc1)C(C)(C)COC(=O)c1ccccc1,6.37918,,,,,354.18,0,4,7,100.989,52.6,4.7512
CC1=CC(C)C(C=O)CC1,2.57,,,,,138.1,0,1,1,41.709,17.07,2.1777
CN(C)P(=O)(N(C)C)N(C)C,0.28,,,,,179.12,0,1,3,48.6675,26.79,0.7793
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)C,8.37,0.35,,,0.024634265,384.34,1,1,6,121.1888,20.23,7.619
CC1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,8.34,,,,,398.35,1,1,5,125.6658,20.23,7.7209
NC(CCC(=O)Nc1ccc([N+](=O)[O-])cc1)C(=O)O,-0.11,,,,,267.09,3,5,6,66.5713,135.56,0.7254
CSc1cnc(C)cn1,1.59,,,,,140.04,0,3,1,38.55,25.78,1.50692
CC(C)N1CCN(c2ccc(OCC3COC(Cn4cncn4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1,3.56,,,,,531.18,0,8,8,139.846,64.88,4.4627
CC(=O)N1CCN(c2ccc(O)cc2)CC1,0.95,,,,,220.12,1,3,1,62.5738,43.78,1.0607
CCCCCCOC(=O)c1ccccc1,3.45,,,,,206.13,0,2,6,60.8665,26.3,3.4237
CC=C(C)C(=O)OCCC=CCC,3.56,,,,,182.13,0,2,5,54.438,26.3,2.8521
CCC(C)(C)C1CCCCC1OC(C)=O,4.81,,,,,212.18,0,2,3,61.584,26.3,3.5445
[F-],0.15,1,,,,19,0,0,0,0,0,-2.996
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,5.7,,,,,464.01,1,1,8,52.3868,20.23,5.3782
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,4.4,,,,,287.98,0,0,2,26.951,0,4.0169
CC(=O)OCC(=O)C1(O)C(OC(C)=O)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,1.92,,,,,478.2,2,8,4,115.8816,127.2,1.7621
Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1N=Nc1ccccc1C(F)(F)F,3.57,,,,,411.05,3,6,3,95.4598,125.34,4.8085
CCc1ccc(C2CCNCC2)cc1,3.08,,,,,189.15,1,1,2,60.6647,12.03,2.716
CCCCCCCCCCCCCCCCCCO.CCCCCCCCCCCCCCCCO,7.55,,,,,512.55,2,2,30,164.0296,40.46,11.7002
CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,4.1,0.02237,16.4,41.72652,,375.03,0,4,6,91.852,47.36,4.6024
CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4(F)C(O)CC3(C)C2(C(=O)CO)O1,2.48,,,,,452.2,2,6,2,108.8776,93.06,2.3668
ClC(Cl)(Cl)C(Cl)(Cl)Cl,4.14,,,,,233.81,0,0,0,40.58,0,3.7268
CCCC1CCOC(C)S1,4.11,,,,,160.09,0,2,2,46.318,9.23,2.6546
CS(C)(=O)=O,-1.41,,,,,94.01,0,2,0,20.7678,34.14,-0.3392
COCc1ccc(COC)cc1,1.28,,,,,166.1,0,2,4,47.868,18.46,1.9794
CS(C)=O,-1.35,,,,,78.01,0,1,0,19.9904,17.07,-0.0053
CCC=CCCC=CC(OCC)OCC,4.42,,,,,212.18,0,2,9,64.845,18.46,3.6881
ClC(Cl)Cl,1.97,0.5672,46.47,118.233621,,117.91,0,0,0,21.347,0,1.9864
CC(C)=O,-0.24,,,,,58.04,0,1,0,16.355,17.07,0.5953
C=CCOC(=O)COCCC(C)C,1.56,,,,,186.13,0,3,7,51.43,35.53,1.7783
CC(C)O,0.05,0.9214,1.102,2.8038186,,60.06,1,1,0,17.3548,20.23,0.3871
Cc1cc(CCN2CCN(c3nsc4ccccc34)CC2)cc2c1NC(=O)CC2(C)C,4.35,,,,,434.21,1,5,4,129.4287,48.47,4.58922
O=C1CC(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,2.52352,,,,,272.07,3,5,1,70.1949,86.99,2.5099
CC(Cc1ccc(C(C)(C)C)cc1)CN1CC(C)OC(C)C1,4.93,,,,,303.26,0,2,4,94.459,12.47,4.2719
CO,-0.77,0.9449,0.8866,2.25577638,,32.03,1,1,0,8.1428,20.23,-0.3915
O=C1CC(=O)NC(=O)N1,-1.47,,,,,128.02,2,3,0,26.2984,75.27,-1.2575
CC1(C)CNC(=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1,2.31,1.37E-08,4.38,11.144034,,494.19,2,2,5,125.6124,48.78,6.3818
O=Cc1ccc(CO)o1,-0.01,,,,,126.03,1,3,2,30.0183,50.44,0.5844
O=C1OCCN1N=Cc1ccc([N+](=O)[O-])o1,-0.04,,,,,225.04,0,6,3,51.0104,98.18,0.9739
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O,-1.57,1,,,0.532802076,393.14,5,8,16,87.499,196.22,-2.6846
CCCCCCCCCCCc1ccccc1,8.14,,,,,232.22,0,0,10,77.373,0,5.7599
O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O,-0.81,,,,,380.14,4,8,17,85.0612,174.14,-2.038
CC12CCC(=O)C=C1C1CC1C1C2CCC2(C)C1C1CC1C21CCC(=O)O1,3,0.04,,,12.53633721,366.22,0,3,0,99.493,43.37,4.3059
CC=C(C)C=CC=C(C)C,4.15,,,,,136.13,0,0,2,48.002,0,3.475
NC(=O)OCCCc1ccccc1,1.96,,,,,179.09,1,2,4,50.2984,52.32,1.7145
O=C(O)Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1,6.57,,,,,747.66,2,3,4,116.8306,66.76,5.23
CC(N)(Cc1ccc(O)cc1)C(=O)O,-1.89,,,,,195.09,3,3,3,52.039,83.55,0.7367
CC(=O)N=NCc1ccc([N+](=O)[O-])o1,0.63,,,,,197.04,0,5,3,44.6034,98.07,1.6865
CCCC=CC=O,1.1,,,,,98.07,0,1,3,30.112,17.07,1.5416
C#CCOc1ccc2c(C)cc(=O)oc2c1,2.39,,,,,214.06,0,3,2,61.549,39.44,2.11342
C1CCC(C(CC2CCCCN2)C2CCCCC2)CC1,7.78,,,,,277.28,1,1,4,86.8987,12.03,5.2954
COc1ccc([N+](=O)[O-])cc1O,1.54,,,,,169.04,1,4,2,41.3132,72.6,1.309
Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1,2.39,0.12,,,,305.08,4,4,1,81.3051,72.72,2.7344
Nc1ccc2c(c1)CN1C(=O)c3ccccc3C1=N2,0.81,,,,,249.09,1,3,0,73.3669,58.69,2.3165
NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,-0.39,,,,,269.95,2,4,2,54.1984,120.32,-0.3652
CC(=C(CCO)SSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,0.31,,,,,562.21,4,12,15,149.5644,184.68,2.27404
CC(O)CN(CCCN(C)C)CCCN(C)C,1.52,,,,,245.25,1,4,10,74.4628,29.95,0.5726
CN1CCN(C2=Nc3cc(F)ccc3Cc3ccccc32)CC1,2.63,,,,,309.16,0,3,0,90.915,18.84,3.0556
CN(C)CCCNCCCN(C)C,0.2,,,,,187.2,1,3,8,59.2117,18.51,0.4794
O=C1CCCCCCCCCCOCCCCO1,3.24,,,,,256.2,0,3,0,72.565,35.53,3.8509
N#CC(C#N)=C(C#N)C#N,-0.21,,,,,128.01,0,4,0,29.478,95.16,0.37732
CCOC(=O)COc1ccc(C)cc1,2.61,,,,,194.09,0,3,4,53.307,35.53,1.93692
CCCCC(CC)C(=O)OC(C)C,4.21,,,,,186.16,0,2,6,54.534,26.3,3.1544
C=C(C)C(=O)OCCCCCCCCCCOC(=O)C(=C)C,5.05,,,,,310.21,0,4,13,88.482,52.6,4.3458
O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21,3.47,,,,,414.08,1,6,4,98.9777,77.52,4.87
CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12,2.65,,,,,340.11,0,5,3,87.925,56.22,4.4529
c1ccc(-c2nc[nH]c2-c2ccccc2)cc1,3.16,,,,,220.1,1,1,2,69.4597,28.68,3.7437
CNC(=N)NC(=O)Nc1c(C)cccc1C,1.44,,,,,220.13,4,2,1,64.8568,77.01,1.57911
CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,3.6,,,,,484.18,1,5,4,118.0218,80.67,4.0511
O=C(O)CCCOC(=O)c1ccccc1C(=O)O,1.91042,,,,,252.06,2,4,6,60.5536,100.9,1.4064
CN1CCN(C(=O)c2cc3cc(Cl)sc3[nH]2)CC1,1.62,,5.351,13.6145493,,283.05,1,3,1,74.5862,39.34,2.2704
Cl.NC1C(O)OC(CO)C(O)C1O,-2.37477,,,,,215.06,5,6,1,45.2026,116.17,-2.8332
CC(C)(C)c1cc(CCC(=O)OCC(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)(COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)COC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,12,,,,,1176.78,4,12,20,341.5802,186.12,15.8792
CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C,2.8,0.01,,,250.0581395,472.23,1,10,4,135.4834,116.86,1.14742
CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,0.55,0.629,1.74,4.427082,,281.16,2,4,3,72.5565,83.47,1.0415
CNCC1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,-1.13,,,,,463.3,8,12,7,115.336,199.73,-3.716
O=C1Oc2ccccc2C(=O)C1CC1C(=O)Oc2ccccc2C1=O,2.07,,,,,336.06,0,6,2,84.412,86.74,2.2127
O=C1N=CC(N(CCCl)CCCl)C(=O)N1,0.01,,,,,251.02,1,3,5,58.8317,61.77,0.4552
C1CCC2=NCCCN2CC1,1.38,,,,,152.13,0,2,0,46.96,15.6,1.6646
CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3C(Cl)CC4=CC(=O)C=CC4(C)C3C(O)CC21C,3.82,,,,,520.22,1,7,6,132.9478,106.97,3.9427
CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,0.79,0.93,,,,266.16,3,4,7,75.3862,70.59,1.3827
Cc1ncc(CO)c(C=O)c1O,-0.27,,,,,167.06,2,4,2,41.9491,70.42,0.40042
CCCCCCCCCCCCCCCCC(C(=O)O)C(O)(CC(=O)O)C(=O)O,5.01,,,,,416.28,4,4,20,110.8932,132.13,4.849
C=CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC,1.47,,,,,383.15,2,6,8,98.0444,110.96,0.7314
COc1cc(S(N)(=O)=O)cc(C(=O)O)c1OC,0.58,,,,,261.03,2,5,4,57.8785,115.92,0.0494
C=CC1(C)CC(=O)C2(O)C(C)(O1)C(OC(C)=O)C(O)C1C(C)(C)CCC(O)C12C,2.24,,,,,410.23,3,7,2,104.8454,113.29,1.5199
CCN(CC)CC(=O)Oc1ccc(NC(C)=O)cc1,2.13,,,,,264.15,1,4,6,74.1687,58.64,1.8922
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,2.9,,,,,296.12,2,3,3,76.9052,75.27,2.31562
Clc1cccc(N2CCNCC2)c1,2.11,,,,,196.08,1,2,1,56.5347,15.27,1.7496
CC(C)(C)C(=O)CCc1ccc(Cl)cc1,3.87,,,,,224.1,0,1,3,64.235,17.07,3.8878
CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,3.7,0.01882,14.17,36.052731,,323.11,1,2,4,81.6032,38.33,4.7449
CN1C(=N)C(=NO)C(=O)N(C)C1=O,-0.18,,,,,184.06,2,5,0,42.8772,97.06,-0.68233
CCN1CCCC1CNC(=O)C(O)(c1ccccc1)c1ccccc1,1.9,,,,,338.2,2,3,6,99.1615,52.57,2.523
COS(C)(=O)=O,0.2,,,,,110,0,3,1,21.8528,43.37,-0.4076
COc1ccccc1NN=C1C(=O)c2c(cc(S(=O)(=O)[O-])cc2NC(C)=O)C=C1S(=O)(=O)[O-].[Na+].[Na+],1.48,,,,,539,2,11,6,114.7653,194.19,-4.8838
CCCCCC=O,1.78,,,,,100.09,0,1,4,30.206,17.07,1.7656
O=C(OCCCCCOC(=O)c1ccccc1)c1ccccc1,4.07,,,,,312.14,0,4,8,87.3,52.6,3.8707
CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl,4.43,,,,,283.06,0,3,5,74.133,30.71,4.1688
O=C1CC=NC(=O)N1,-1.07,,,,,112.03,1,2,0,26.6477,58.53,-0.3029
Nc1nc(N)nc(NC2CC2)n1,0.8,0.9352,0,,,166.1,3,6,2,45.2965,102.74,-0.3897
CCCN(CCC)C(=O)C(CCC(=O)O)NC(=O)c1ccccc1,0.57,,,,,334.19,2,3,10,91.728,86.71,2.2984
COC1(NC(=O)C(C(=O)O)c2ccsc2)C(=O)N2C(C(=O)O)C(C)(C)SC21,0.42,0.21,,,,414.06,3,7,6,96.3063,133.24,0.5221
CCCCCCCCCCCCCCCCCCCCCCO,9.36,,,,,326.35,1,1,20,105.0998,20.23,7.8006
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I,-3.05,1,,,0.768716578,820.88,8,9,12,146.5642,199.89,-1.6275
CCCN1CC(CSC)CC2c3cccc4[nH]cc(c34)CC21,4.19,,,,,314.18,1,2,4,96.8847,19.03,4.2711
CNC(=S)NN,-0.68,,,,,105.04,3,2,0,28.9808,50.08,-1.046
COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,3.05,0.016,,,1182.154605,418.17,0,8,8,109.1994,117.33,3.1843
c1cc(C(c2ccc(OCC3CO3)cc2)c2ccc(OCC3CO3)cc2)ccc1OCC1CO1,4.11,,,,,460.19,0,6,12,125.976,65.28,4.1996
C=C(C)C(=O)OCCCCCCOC(=O)C(=C)C,3.4,,,,,254.15,0,4,9,70.014,52.6,2.7854
O=C(Nc1ccccc1)N(Cc1ccc(Cl)cc1)C1CCCC1,4.82,,,,,328.13,1,1,4,94.7117,32.34,5.3167
C=CC(=O)OCCOC1C2CCC1C1CC=CC12,2.63,,,,,248.14,0,3,5,67.847,35.53,2.3329
CC(C)CCOC(=O)CC(C)C,3.77,,,,,172.15,0,2,5,49.869,26.3,2.6218
CC12CCC3=C4CCC(=O)C=C4CCC3C1CCC2(O)CC#N,2.46,0.1,,,3.321299639,311.19,1,3,1,87.3188,61.09,3.83718
CCCCOC(=O)N(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,4.69826,,,,,382.16,0,6,6,100.25,68.31,4.2624
Clc1ccc(C(Cn2ccnc2)OCc2ccsc2Cl)c(Cl)c1,3.87,,,,,385.98,0,4,6,95.548,27.05,5.8629
CCC(C)C1N=C(C)C(C)S1,3.4,,,,,171.11,0,2,2,53.405,12.36,2.9548
O=C(O)c1cc(O)nc(O)n1,-0.83,,,,,156.02,3,5,1,32.3209,103.54,-0.414
O=C(OCCN1CCOCC1)c1cccnc1Nc1cccc(C(F)(F)F)c1,2.95,,,,,395.15,1,6,6,96.5052,63.69,3.333
CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NNC(N)=O,-2,0.727,,,0.900804905,1268.64,17,16,31,328.5382,495.89,-3.1057
O=S(=O)(Cl)c1c(Cl)cccc1Cl,2.84,,,,,243.89,0,2,1,49.5008,34.14,2.9209
CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C,6.32,,,,,266.22,0,2,9,82,26.3,4.9045
CC1C=NC(=O)NC1=O,-0.62,,,,,126.04,1,2,0,31.1947,58.53,-0.0569
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Nc1ccc(O)cc1,4.94,,,,,391.25,2,2,6,122.8625,49.33,6.8623
COC(=O)c1ccc2c(C(=Nc3ccc(N(C)C(=O)CN4CCN(C)CC4)cc3)c3ccccc3)c(O)[nH]c2c1,3,0.02,,,5665.635788,539.25,2,7,7,156.833,101.47,4.0394
COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O,1.35,,,,,400.12,2,8,3,98.5176,103.68,2.1062
CN1CC2c3ccccc3Oc3ccc(Cl)cc3C2C1,4.21,0.05,,,,285.09,0,2,0,80.947,12.47,4.2585
Cc1[nH]cnc1-c1ccc(Cl)cc1,2.74,,,,,192.05,1,1,1,53.7707,28.68,3.03852
N=C1NC(=N)c2cc3ccccc3cc21,1.37,,,,,195.08,3,2,0,60.7411,59.73,2.09374
CCOC(=O)COc1ccc2c(C)c(CCN(CC)CC)c(=O)oc2c1,3.39,,,,,361.19,0,6,9,100.841,68.98,2.92762
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12,2.58,,,,,372.09,3,6,6,99.8528,91.68,3.1418
CSSc1ccoc1C,3.91,,,,,160,0,3,2,42.817,13.14,2.95812
CN(CC=Cc1ccccc1)Cc1cccc2ccccc12,5.11,,,,,287.17,0,1,5,95.758,3.24,4.985
NC(=O)c1ccccc1O,1.28,,,,,137.05,2,2,1,36.6247,63.32,0.4911
Cc1occc(=O)c1OC(=O)C(C)C,2,,,,,196.07,0,4,2,50.188,56.51,1.50962
COP(=O)([O-])OC.Cn1cc[n+](C)c1,-4.38,,,,,222.08,0,5,2,48.2135,67.4,-0.4028
CCC=CCCOC(=O)c1ccccc1O,2.83,,,,,220.11,1,3,5,62.4373,46.53,2.9053
O=C1C(=O)C(c2ccc(O)cc2O)Oc2cc(O)cc(O)c21,1.54,5.73E-08,0,,,302.04,4,7,1,72.2497,124.29,1.3945
CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O,-1.67,,,,,308.17,4,4,8,83.1497,112.65,0.5328
O=CNc1cc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)ccc1O,1.26,,3,7.6329,,435.22,6,6,12,125.6605,113.85,2.9717
CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC,4.96,,,,,510.46,0,3,21,153.1782,27.69,5.4525
OC1COC2C(O)COC12,-1.13,,,,,146.06,2,4,0,31.4936,58.92,-1.4942
Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O,-0.42,,,,,238.07,1,7,2,57.8508,99.12,-1.4817
CCOc1cc2ccccc2oc1=O,1.82,0.22,26,66.1518,,190.06,0,3,2,53.653,39.44,2.1917
CCCCCOC(=O)c1ccc(O)cc1,3.25,,,,,208.11,1,3,5,57.9143,46.53,2.7392
OCCNCO,-1.54371,,,,,91.06,3,3,3,22.1743,52.49,-1.4819
Oc1nc(Cl)c(Cl)cc1Cl,3.21,,,,,196.92,1,2,0,40.9318,33.12,2.7474
O=C(NCCO[N+](=O)[O-])c1cccnc1,0.09,0.76,,,36.85897436,211.06,1,5,5,49.5166,94.36,0.0197
COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,0.41,,,,,280.06,2,6,4,70.2469,107.2,0.8682
O=[N+]([O-])c1cncn1CCN1CCOCC1,0.07,,,,,226.11,0,6,4,56.1404,73.43,0.1235
O=C(Cl)c1ccc(F)c(Cl)c1,2.7,,,,,191.95,0,1,1,41.5935,17.07,2.8581
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12)c1csc(N)n1,0.4,0.78,,,,397.05,3,9,5,95.4309,147.21,-0.1657
C=CCn1cc[n+](C)c1,1.32,,,,,123.09,0,1,2,35.805,8.81,0.4986
CC(C)(S)C(=O)NC(CS)C(=O)O,1.01,,,,,223.03,4,4,4,56.4845,66.4,0.194
CCn1cnc(C(=O)NC)c1C(=O)NC,-0.47,0.92,,,,210.11,2,4,3,54.6814,76.02,-0.3778
CCOC(=O)C(=O)c1csc(NC=O)n1,-0.13,,,,,228.02,1,6,5,52.7642,85.36,0.4572
CCOC(=O)C(=O)CCc1ccccc1,1.89,,,,,206.09,0,3,5,56.403,43.37,1.7514
COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1,2,,,,,357.03,2,7,4,81.9082,123.17,1.35242
C=NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccccc1,1.4,,,,,361.11,2,5,5,94.3905,99.07,1.06
O=C(NC(=O)c1cc(F)c(F)cc1Cl)Nc1cc(F)ccc1N1CCC(C(=O)O)CC1,1.73,,,,,455.09,3,4,4,106.8257,98.74,4.0202
Clc1ccc(CCC(Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1,4.69,,,,,410.02,0,3,7,108.107,17.82,6.637
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)CO)CCC12,2.88,,,,,330.22,1,3,2,92.2928,54.37,3.6959
O=[N+]([O-])[O-].[NH4+],2.78,,,,,80.02,1,3,0,16.3462,102.7,0.1371
O=C(O)c1ccccc1Nc1cc(Cl)ccc1C(=O)O,3.94,,,,,291.03,3,3,4,75.0953,86.63,3.48
CN1CC(NS(=O)(=O)N(C)C)CC2c3cccc4c3c(cn4C)CC21,2.09,,,,,362.18,1,4,3,99.9295,57.58,1.2867
CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,2.34,0.04,1.324,3.3686532,,270.1,2,3,5,69.8072,75.27,1.78302
OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,4.57,,,,,364.01,1,1,6,42.4928,20.23,4.1076
CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,5.24,0.001,2,5.0886,,366.27,0,3,10,114.186,15.71,4.8302
CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl,3.18,,858,2183.0094,,355.01,0,5,9,81.448,57.65,3.7805
CCOS(=O)(=O)OCC,1.14,,,,,154.03,0,4,4,32.1718,52.6,0.3042
CCC1(C)CC(=O)NC(=O)C1,0.86,,,,,155.09,1,2,1,40.7817,46.17,0.8393
O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1,4.91,,,,,358.03,2,3,3,81.0619,67.43,4.2005
CC(C)Cc1ccc(C(C)C(=O)OCc2ccccn2)cc1,4.23,,,,,297.17,0,3,6,87.432,39.19,4.127
CCCCCC[N+](=O)[O-],2.7,,,,,131.09,0,2,5,36.0034,43.14,1.8434
C1COCO1,-0.37,,,,,74.04,0,2,0,16.771,18.46,-0.0093
O=c1[nH]oc2c1CCNC2,-0.36,,,,,140.06,2,3,0,34.7394,58.03,-0.3864
Cc1ccc(S(=O)(=O)Oc2ccc(N=Nc3ccc(-c4ccc(N=Nc5c(O)ccc6cc(S(=O)(=O)O)cc(S(=O)(=O)O)c56)c(C)c4)cc3C)cc2)cc1,3.23,,,,,786.11,3,12,10,200.3808,221.78,9.22956
CCCC=C(C=O)CC,2.32,,,,,126.1,0,1,4,39.346,17.07,2.3218
CCCc1ccc(O)cc1,3.2,,,,,136.09,1,1,2,42.1018,20.23,2.3447
CCC(C)C(C)(COC(N)=O)COC(N)=O,1.48,,,,,232.14,2,4,6,58.6328,104.64,1.2294
NC(Cc1cnc[nH]1)C(=O)O,-3.31,,,,,155.07,3,3,3,37.9029,92,-0.6359
CC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)CC1,3.29,,,,,323.19,0,3,5,95.706,29.54,3.7835
OCC(O)C(O)C(O)C(O)COC1OC(CO)C(O)C(O)C1O,-3.07,,,,,344.13,9,11,8,70.8322,200.53,-5.7612
NC(=O)c1cccc([N+](=O)[O-])c1,0.77,,,,,166.04,1,3,2,41.6143,86.23,0.6937
CC(C)=CCOc1ccc(C=CC(=O)c2ccc(OCC=C(C)C)cc2OCC(=O)O)cc1,6.31,,,,,450.2,1,5,12,129.2313,82.06,5.7361
CN(C)c1nc(N(C)C)nc(N(C)C)n1,2.73,,,,,210.16,0,6,3,62.808,48.39,0.0696
O=[N+]([O-])c1cccc(I)c1,2.94,,,,,248.93,0,2,1,45.8134,43.14,2.1994
ClP(Cl)c1ccccc1,3.82,,,,,177.95,0,0,1,44.702,0,3.1014
Cc1ccc([N+](=O)[O-])cc1N=Nc1c(O)c(C(=O)Nc2ccccc2)cc2ccccc12,4.19123,,,,,426.13,2,6,5,122.0174,117.19,6.42972
CON=C(C(=O)O)c1csc(NC(=O)CCl)n1,0.68,,,,,276.99,2,6,5,62.6455,100.88,0.7555
Cc1cc(OC(=O)N(C)C)nn1C(=O)N(C)C,0.33,,,,,240.12,0,5,1,61.156,67.67,0.78162
O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.O=C([O-])c1cccnc1.[Cr+3],-0.17,0.05,,,,418.01,0,9,3,85.7025,159.06,-1.6672
C[As+](C)(C)CC(=O)[O-],-1.19,,,,,178,0,2,2,33.16,40.13,0.0745
CCCc1ccccc1O,2.93,,,,,136.09,1,1,2,42.1018,20.23,2.3447
Cc1ccc(-c2ccccc2)cc1,4.63,,,,,168.09,0,0,1,56.615,0,3.66202
CC1(C)C(=O)N(CO)C(=O)N1CO,-0.69,,,,,188.08,2,4,2,42.3316,81.08,-1.0712
O=C(C=Cc1cccc(F)c1)NC1CC1,2.35,,,,,205.09,1,1,3,56.5987,29.1,2.1175
O=Cc1ccccc1C=O,0.97,,,,,134.04,0,2,2,37.217,34.14,1.3116
CCCCCCCCn1sc(Cl)c(Cl)c1=O,3.78,,,,,281.04,0,3,7,71.975,22,4.5771
O=C(O)c1cc2ccccc2nc1C(=O)O,1.19,,,,,217.04,2,3,2,55.6616,87.49,1.6312
CC(C)c1ccccc1N,2.12,,,,,135.1,1,1,1,44.9434,26.02,2.3922
CC(=O)OC1C(=O)OC2C(OC(C)=O)C(=O)OC12,-0.34,,,,,258.04,0,8,2,50.868,105.2,-1.2994
Cc1onc(-c2ccccc2Cl)c1C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,2.48,,,,,435.07,2,6,4,106.668,112.74,2.54872
CCC=CCCCCO,2.32,,,,,128.12,1,1,5,40.3678,20.23,2.1152
C1CN(CCOCCN2CCOCC2)CCO1,0.02,1,2.573,6.5464839,,244.18,0,5,6,65.337,34.17,-0.3326
CCOC(=O)NNc1ccc(N(CC)CC(C)O)nn1,1.05,,,,,283.16,3,7,7,75.3802,99.61,0.7567
CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)cc1,7.55,,,,,390.28,0,4,14,113.619,52.6,6.433
Cc1ccc(N2C(=O)C=CC2=O)cc1N1C(=O)C=CC1=O,1.44189,,,,,282.06,0,4,2,74.445,74.76,0.85382
CC(O)C1C(=O)N2C(C(=O)O)=C(SCCNC=N)CC12,0.52,0.86,,,1.416535278,299.09,4,5,7,74.328,113.72,-0.17603
Clc1ccc(CON=C(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,4.1,,,,,426.98,0,4,6,106.477,39.41,6.1178
O=C(CN1CCNCC1)NC1CCCCC1,0.84,,,,,225.18,2,3,3,64.3254,44.37,0.3405
CCO,-0.31,0.9338,19.98,50.835114,,46.04,1,1,0,12.7598,20.23,-0.0014
O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl,3.71,0.017,0.0066,0.01679238,,311.01,3,3,4,79.1913,69.56,4.0697
CCCCCC(C)N,2.4,,,,,115.14,1,1,4,37.7914,26.02,1.9139
CN(CCCC(=O)c1cccnc1)N=O,1.08,0.9647,4.538,11.5460334,,207.1,0,4,6,56.2265,62.63,1.6577
Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+],1.55145,,,,,416.04,2,7,3,101.8493,129.39,-0.3041
CC(C)C(N)C(=O)O,-2.26,,,,,117.08,2,2,2,30.4492,63.32,0.0543
Cc1ccc(Cl)c(N)c1Cl,2.16,,,,,175,1,1,0,45.6114,26.02,2.88402
CNC(C)Cc1ccc2c(c1)OCO2,2.15,,,,,193.11,1,3,3,54.7907,30.49,1.5657
CCOc1ccc2nc3cc(N)ccc3c(N)c2c1,2.09,,,,,253.12,2,4,2,79.2428,74.16,2.9511
CNCC(O)c1ccc(OC(=O)C(C)(C)C)c(OC(=O)C(C)(C)C)c1,3.23,,,,,351.2,2,6,5,95.5085,84.86,2.8424
NC(=O)CF,-1.05,,,,,77.03,1,1,1,15.1694,43.09,-0.5588
CNC(=O)Oc1cccc(C(C)C)c1,2.63,,,,,193.11,1,2,2,55.6147,38.33,2.5282
NC(=O)NC(=O)Cc1ccccc1,0.87,,,,,178.07,2,2,2,47.8721,72.19,0.424
Cl[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,6.82,,,,,385.99,0,0,3,89.835,0,2.8923
Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,3.6,,29,73.7847,,464.21,3,8,7,130.2681,102.07,3.50322
N#CSCC(=O)O,-0.03,,,,,116.99,1,3,2,25.7068,61.09,0.28528
CC1(C)OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,2.69,,,,,416.22,2,6,2,108.2496,93.06,2.3267
CCCCCCCCCCCCCCCCCC#N,7.98,,,,,265.28,0,1,15,85.159,23.79,6.77148
COC(=O)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,4.99726,,,,,292.2,1,3,3,85.8438,46.53,4.0928
CCCCCCCCCCCCC(=O)O,5.04,,,,,214.19,1,1,11,64.0968,37.3,4.382
CCCCCCI,4,,,,,212.01,0,0,4,43.029,0,3.0017
c1ccc2c(CCC3CCNCC3)c[nH]c2c1,2.47,,,,,228.16,2,1,3,72.2134,27.82,3.1001
CCC1OCC(COc2ccc(Oc3ccccc3)cc2)O1,4.35,,,,,300.14,0,4,6,83.357,36.92,4.0092
CCCCC(=O)Cl,1.25,,,,,120.03,0,1,3,30.385,17.07,1.942
CCOC(=O)CC(=O)CCl,0.25,,,,,164.02,0,3,4,36.977,43.37,0.7475
COc1cc(C(C)C)ccc1C,4.45,,,,,164.12,0,1,2,51.82,9.23,3.12702
CCOC(C)(C)C,1.48,0.7626,3.027,7.7015961,,102.1,0,1,1,31.379,9.23,1.8214
CCCCCCOC(=O)CCCCC,4.49,,,,,200.18,0,2,9,59.243,26.3,3.6902
O=S(=O)(O)c1cc(Cl)c(Cl)cc1Cl,2.76,,,,,259.89,1,2,1,51.2866,54.37,2.8935
CCCCOc1ccc(OCCCN2CCOCC2)cc1,4.26,,,,,293.2,0,4,9,84.216,30.93,2.9666
COc1ccc(NC(C)=O)cc1N,1.45,,,,,180.09,2,3,2,51.7101,64.35,1.2358
COc1ccc(OC)c(NC(=O)CC(C)=O)c1,1.76,,,,,237.1,1,4,5,63.4737,64.63,1.6214
COC(=O)C1=CCCN(C)C1,0.35,,,,,155.09,0,3,1,42.213,29.54,0.4213
Nc1ccc(S(N)(=O)=O)cc1,-0.61,,,,,172.03,2,3,1,42.2276,86.18,-0.0838
O=[N+]([O-])c1ccc(Nc2ccc(Nc3ccccc3)c(S(=O)(=O)O)c2)c([N+](=O)[O-])c1,4.08,,,,,430.06,3,8,7,109.0148,164.71,4.2369
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1,2.53,,,,,253.11,5,2,2,71.9355,83.79,2.20904
C=CC(C)(C)CC(=O)OC,2.71,,,,,142.1,0,2,3,40.611,26.3,1.7617
CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,3.46,7.42E-08,868,2208.4524,,242.07,0,3,4,62.792,35.53,3.0605
O=[As]c1ccccc1,3.87,,,,,167.96,0,1,1,32.5165,17.07,0.3616
COC(=O)C1C(C)=NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-],3.26,0.003,0,,6304.824561,388.16,0,7,6,102.9494,108.1,3.4153
CC1CCCC(C)N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0.25,,,,,345.09,2,4,3,84.9054,92.5,1.8951
Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC=O)cn3C)cn2C)cc1C(=O)NCCC(=N)N,1.68,,,,,481.22,6,8,10,130.6964,181.06,0.83087
CC1C=NC(=S)NC1=O,-0.3,,,,,142.02,1,2,0,38.3967,41.46,0.108
CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O,3.11,0.167,0,,,317.06,1,4,2,68.1951,92.55,2.4484
CCC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,3.28,,,,,295.12,1,2,4,84.0653,57.61,3.4252
CC1=NN(c2cc(Cl)c(S(=O)(=O)O)cc2Cl)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1,0.88,,,,,505.95,2,8,5,111.4322,166.13,3.3618
CC1=NN(c2cc(S(=O)(=O)O)ccc2Cl)C(=O)C1N=Nc1ccccc1,3.58,,,,,392.03,1,6,4,96.6076,111.76,3.4617
CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccccc1,2.91,,,,,358.07,1,6,4,91.5976,111.76,2.8083
COc1cc(Cl)c(OC)cc1N,1.5,,,,,187.04,1,3,2,48.9684,44.48,1.9394
COc1ccc(OC)c(N=Nc2c(O)ccc3ccccc23)c1,4.48,,,,,308.12,1,5,4,89.3348,63.41,4.978
COc1ccc(CN(CCN(C)C)c2ncccn2)cc1,1.91,,,,,286.18,0,5,7,84.63,41.49,2.0534
O=C(CS(=O)C(c1ccccc1)c1ccccc1)NO,2.35,,,,,289.08,2,3,5,77.6656,66.4,2.0301
COc1cc(C(=O)N2CCOCC2)cc(OC)c1OC,0.95,,,,,281.13,0,5,4,72.8205,57.23,1.1848
Nc1ccc(Cl)c([N+](=O)[O-])c1,2.06,,,,,172,1,3,1,42.5188,69.16,1.8304
C[N+]1(CCF)C2CCC1CC(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,3.67,,,,,398.21,1,3,6,108.8332,46.53,3.5752
Nc1c(Cl)cc(Cl)cc1Cl,3.52,,,,,194.94,1,1,0,45.8844,26.02,3.229
Clc1cc(Cl)c(Cl)c(Cl)c1,4.61,,,,,213.89,0,0,0,46.482,0,4.3002
CC1(C)SC2C(NC(=O)C(NC(=O)c3cnc4cccnc4c3O)c3ccccc3)C(=O)N2C1C(=O)O,-0.04,0.1,,,,521.14,4,8,6,133.5105,161.82,1.4382
Clc1ccc(Cl)c(Cl)c1Cl,4.58,,32.4,82.43532,,213.89,0,0,0,46.482,0,4.3002
Nc1ccccc1C(=O)Oc1ccc2ccccc2c1,3.48,0.00653,846,2152.4778,,263.09,1,3,2,79.7609,52.32,3.6412
CCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],3.16,0.0104,63.1,160.54533,,311.24,0,0,11,89.7314,0,2.4077
Oc1ccc2c(c1)-c1ccccc1C2,3.19,0.02488,20.56,52.310808,,182.07,1,1,0,56.3488,20.23,2.9634
OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O,-3.26,,,,,342.12,8,11,4,68.6194,189.53,-5.3972
O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3ccccc23)cc1,3.33,,,,,328.05,2,5,3,86.0454,99.32,4.2075
O=C(O)c1ccc(CO)o1,0.36,,,,,142.03,2,3,2,31.5901,70.67,0.4701
COc1ccc2cc3[n+](cc2c1OC)CCc1cc2c(cc1-3)OCO2,3.4,,,,,336.12,0,4,2,92.51,40.8,3.0963
CNC(=O)CC(N)C(=O)NC(C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O)c1ccc(O)cc1,-0.95883,,,,,493.16,6,8,8,121.3081,191.16,-1.3554
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1,5.69,,,,,385.26,0,1,7,127.0964,6.25,5.954
Cc1cc(C(=C2C=CC(=N)C=C2)c2ccc(N)cc2)ccc1N,2.36,,,,,301.16,3,3,2,98.4745,75.89,4.10709
OC(c1ccc(F)cc1)(c1cncnc1)c1ccccc1Cl,3.18,,,,,314.06,1,3,3,81.9848,46.01,3.5533
O=C1OC(=O)c2c(Br)c(Br)c(Br)c(Br)c21,3.1,,,,,459.66,0,3,0,66.988,43.37,4.0472
O=C([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c(=O)c(I)c-2oc2c(I)c([O-])c(I)cc12.[Na+].[Na+],7.21,,,,,1015.46,0,5,2,159.2265,93.4,1.0419
O=[N+]([O-])c1ccc2[nH]c(S)nc2c1,2.31751,,,,,195.01,2,4,1,50.0001,71.82,1.7598
CNC(=O)Oc1cccc2ccccc12,2.36,0.6922,27.27,69.383061,,201.08,1,2,1,59.0317,38.33,2.558
CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O,0.17,,,,,322.15,3,4,9,85.5393,106.94,1.2211
CCOc1cc(OCC)c(C(C)=O)cc1OCC,1.99,,,,,252.14,0,4,7,69.9535,44.76,3.0853
N#CSCSC#N,2.14,,,,,129.97,0,4,2,31.275,47.58,1.37246
O=C(O)C(Br)Br,1.76,,,,,215.84,1,1,1,29.2778,37.3,1.1869
CC(=O)[O-].[NH4+],-0.754198,,,,,77.05,1,2,0,16.6658,76.63,-0.8676
CCOC(Cc1ccccc1)OCC,2.54396,,,,,194.13,0,2,6,57.186,18.46,2.6282
O=S(=O)(c1ccc(OCc2ccccc2)cc1)c1ccccc1O,3.95,,,,,340.08,1,4,5,90.7746,63.6,3.804
Cc1cc(C)c(N)c(Cl)c1,2.19,,,,,155.05,1,1,0,45.3384,26.02,2.53904
CCN(CC#N)c1cccc(C)c1,1.77,,,,,174.12,0,2,3,54.679,27.03,2.3449
O=C(NN1CCCC1)NS(=O)(=O)c1ccc(Cl)cc1,1.16,,,,,303.04,2,4,3,71.1122,78.51,1.3387
N#CCc1ccc(Cl)cc1Cl,2.37,,,,,184.98,0,1,1,45.779,23.79,3.05948
CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O,-2,,,,,584.28,8,12,4,138.5984,206.6,-1.515
CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,5.32,0.0175,195,496.1385,,428.29,0,4,6,120.356,60.44,5.9696
C=CC1CC1(NC(=O)C1CC(Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1,3.37,0.012,,,,747.27,3,10,11,189.7139,182.33,3.8538
Cc1cccc2c1cc1ccc3cccc4ccc2c1c34,5.79,,,,,266.11,0,0,0,92.389,0,6.04562
ClCC(Cl)(Cl)Cl,2.62,,,,,165.89,0,0,0,31.01,0,2.5954
BrCC(Br)(Br)Br,3.66,,,,,341.69,0,0,0,43.306,0,3.2198
NC(N)=[Se],-0.1,,,,,123.95,2,2,0,19.1358,52.04,-1.8403
CCCCCCCCCCCCCCCC=O,6.98088,,,,,240.25,0,1,14,76.376,17.07,5.6666
CCCCCCCCCCCCCCCCC,8.48,,,,,240.28,0,0,14,80.603,0,6.8777
CCCCCCCCCCCCCCCO,6.33,,,,,228.25,1,1,13,72.7808,20.23,5.0699
C[N+]1(C)CCC(=C(c2ccccc2)c2ccccc2)CC1,4.21,,,,,278.19,0,0,2,89.9824,0,4.3587
C=CCCCCCCCCCCCCCC,7.93,,,,,224.25,0,0,13,75.892,0,6.2636
CCCCCCCCCCCCCCCBr,8.08,,,,,290.16,0,0,13,79.489,0,6.4725
CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21,5,,14.19,36.103617,,438.18,1,3,3,117.9242,62.4,5.1722
CCCCCCCCCCCCCCC,7.45,,,,,212.25,0,0,12,71.369,0,6.0975
CCCCCCCCCCCCCC,7.6,,,,,198.23,0,0,11,66.752,0,5.7074
CCCCCCCCCCCCC,6.2,,,,,184.22,0,0,10,62.135,0,5.3173
COC(=O)NN,-1.84,,,,,90.04,2,3,0,19.7281,64.35,-0.7839
CC(N)Cc1ccc2c(c1)OCO2,1.64,,,,,179.09,1,3,2,49.9184,44.48,1.305
CCN(Cc1c(F)cccc1Cl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],5.45,,0,,,421.05,0,5,6,92.8868,89.52,5.3408
CCCSSCCC,3.49,,,,,150.05,0,2,5,45.498,0,3.1878
CCOCCOCC,0.66,,,,,118.1,0,2,5,32.986,18.46,1.0594
OCCCCCCO,1.09,,,,,118.1,2,2,5,32.6396,40.46,0.5314
CCCCCCC#N,1.67,,,,,111.1,0,1,4,34.372,23.79,2.48038
BrCCCCCCBr,3.89,,,,,241.93,0,0,5,46.056,0,3.3366
CCCCCC(=O)OCCc1ccccc1,3.64,,,,,220.15,0,2,7,65.247,26.3,3.3526
CCOC(=O)CC1(C)OCC(C)O1,0.84,,,,,188.1,0,4,3,46.154,44.76,1.0911
CCCCCCCCCCCCCCCC(=O)OCC,7.61,,,,,284.27,0,2,15,86.945,26.3,6.0308
COC(=O)C1CC(=O)C(C(=O)OC)CC1=O,0.02,,,,,228.06,0,6,2,50.26,86.74,-0.5032
NC(=O)CCCCC(N)=O,-2.09,,,,,144.09,2,2,5,36.8568,86.18,-0.4826
N#CCNCC#N,-0.73,,,,,95.05,1,3,2,24.0957,59.61,-0.37684
COc1cnccc1O,0.326811,,,,,125.05,1,3,1,32.4538,42.35,0.7958
CCCCOCC,2.03,,,,,102.1,0,1,4,31.401,9.23,1.823
O=Cc1ccc(Cl)c(Cl)c1,2.8,,,,,173.96,0,1,1,41.8495,17.07,2.8059
CCCCCOC(C)=O,2.3,,,,,130.1,0,2,4,36.158,26.3,1.7397
Nc1nc2ccc([N+](=O)[O-])cc2s1,1.41,,,,,195.01,1,5,1,50.6868,82.05,1.7867
CC(C)CCCC(=O)O,2.42,,,,,130.1,1,1,4,36.3248,37.3,1.8973
CNCC(O)C(O)C(O)C(O)CO,-2.22,,,,,195.11,6,6,6,45.0397,113.18,-3.3583
O=CNNC=O,-1.58,,,,,88.03,2,2,3,18.3994,58.2,-1.6066
Nc1cc([N+](=O)[O-])ccc1Cl,2.23,,,,,172,1,3,1,42.5188,69.16,1.8304
NCCN1CCNC1=O,-1.07,,,,,129.09,2,2,2,34.0261,58.36,-1.0297
CCCCCC(N)=O,-1.46,,,,,115.1,1,1,4,33.3364,43.09,1.052
COC(=O)CCCCC(=O)OC,1.03,,,,,174.09,0,4,5,42.5,52.6,0.8928
COC(=O)CCCCC(=O)O,0.3,,,,,160.07,1,3,5,38.1198,63.6,0.8044
O=C(Cl)C=CC(=O)Cl,0.13,,,,,151.94,0,2,2,30.86,34.14,1.0734
CN(C)N=O,-0.57,,,,,74.05,0,2,1,19.482,32.67,0.2294
COP(=O)(OC)OC=C(Cl)Cl,1.43,1.18E-07,86.4,219.82752,,219.95,0,4,4,42.4985,44.76,2.6804
OCCCCl,0.5,,,,,94.02,1,1,2,22.4228,20.23,0.6076
OCCCBr,1.02,,,,,137.97,1,1,2,25.4968,20.23,0.7637
CCCC[N+](=O)[O-],1.47,,,,,103.06,0,2,3,26.7694,43.14,1.0632
CCOCC(=O)O,0.06,,,,,104.05,1,2,3,24.1288,46.53,0.1075
CC(C)CCCO,1.85,,,,,102.1,1,1,3,31.1578,20.23,1.4149
CCCC(C(=O)OCCN(CC)CC)(c1ccccc1)c1ccccc1,3.98,,,,,353.24,0,3,10,107.319,29.54,4.6578
Oc1ccncc1,-1.29,,,,,95.04,1,2,0,25.9018,33.12,0.7872
Clc1cccnc1,1.33,,,,,113,0,1,0,29.247,12.89,1.735
Cc1cc2c(OCC(CNC(C)(C)C)OC(=O)c3ccccc3)cccc2[nH]1,4.11,,,,,380.21,2,4,7,111.9319,63.35,4.46882
CC1=NC(=O)NC(=O)C1,-0.77,,,,,126.04,1,2,0,31.2647,58.53,0.0872
Nc1ccc(Oc2ccc(N)c(N)c2)cc1,1.92,,,,,215.11,3,4,2,66.1952,87.29,2.2255
Nc1cc(Cl)cc(Cl)c1,2.9,0.0522,86.1,219.06423,,160.98,1,1,0,40.8744,26.02,2.5756
Brc1cc(Br)cc(Br)c1,4.51,,0,,,311.78,0,0,0,49.542,0,3.9741
CC1=C(Br)C(=O)C(Br)=CC1=C(c1ccccc1S(=O)(=O)[O-])c1cc(Br)c(O)c(Br)c1C.[Na+],1.581,0.00511,0,,,715.71,1,5,3,132.315,94.5,3.46602
ClC1=C(Cl)C1(Cl)Cl,3.04,,,,,175.88,0,0,0,33.169,0,2.8631
N#Cc1cccc(C#N)c1,0.8,,,,,128.04,0,2,0,35.872,47.58,1.42996
NC(=O)CN1CC(O)CC1=O,-2.12,,,,,158.07,2,3,2,36.3982,83.63,-1.9351
Oc1ccnc(O)c1,0.130766,,,,,111.03,2,3,0,27.5666,53.35,0.4928
Oc1cccc(I)c1,2.92986,,,,,219.94,1,1,0,40.8238,20.23,1.9968
CCCCCCOC(=O)c1ccccc1O,3.19,,191.4,486.97902,,222.13,1,3,6,62.5313,46.53,3.1293
Cc1ccc(C)o1,2.24,,,,,96.06,0,1,0,28.182,13.14,1.89644
CC(CS)C(=O)N1CCCC1C(=O)O,0.34,0.73,57.11,145.304973,13.5805385,217.08,2,3,3,55.3878,57.61,0.6279
CC(O)CC(C)O,0.01,,,,,104.08,2,2,2,27.9786,40.46,0.1381
NC(N)=S,-1.05,,,,,76.01,2,1,0,20.9728,52.04,-0.8113
CC(C)OC=O,0.76,,,,,88.05,0,2,2,22.285,26.3,0.5678
CC(N)=S,-0.26,,,,,75.01,1,1,0,22.4594,26.02,0.2924
O=[N+]([O-])CCO,-0.42,,,,,91.03,1,3,2,18.9472,63.37,-0.7446
COCC(=O)O,-0.64,,,,,90.03,1,2,2,19.5118,46.53,-0.2826
CC(C)CC#N,1.07,,,,,83.07,0,1,1,25.068,23.79,1.55608
CS(=O)(=O)c1ccc(C(CC2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl,1.96,0.48,6.26,15.927318,,421.09,1,6,6,104.9295,106.09,3.0151
CC(=O)OC(C)C[N+](C)(C)C,0.88,,,,,160.13,0,2,3,44.1274,26.3,0.6442
CCOS(C)(=O)=O,0.67,,,,,124.02,0,3,2,26.4698,43.37,-0.0175
CSSC,1.77,,,,,93.99,0,2,1,27.03,0,1.6274
CN=C=O,-0.33,,,,,57.02,0,2,0,14.0455,29.43,-0.048
CCOc1ccc(NC(C)=O)cc1,1.58,0.6,9.346,23.7790278,3150.265957,179.09,1,2,3,51.9147,38.33,2.0437
CCC(C)COC(C)=O,2.31,,,,,130.1,0,2,3,36.088,26.3,1.5956
CC(=O)OCC(C)OC(C)=O,0.89,,,,,160.07,0,4,3,37.861,52.6,0.5011
CC(=O)O[Hg]c1ccccc1,3.07,,,,,338.02,0,2,2,37.842,26.3,0.8725
CCCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,436.09,0,4,5,82.853,82.38,3.4763
CCOC(=O)CS,0.6,,,,,120.02,1,3,2,30.486,26.3,0.4793
CCCC(=O)OC,1.29,,,,,102.07,0,2,2,26.924,26.3,0.9595
COCC(O)CO,-1.08,,,,,106.06,2,3,3,24.9686,49.69,-1.014
CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,1.03,,,,,1006.44,12,15,17,254.3753,399.53,-3.6086
CCC=C(C)C=O,1.07,,,,,98.07,0,1,2,30.112,17.07,1.5416
CCOC(=O)CN,-1.32,,,,,103.06,1,3,2,25.6874,52.32,-0.4918
CC(=O)OCc1ccco1,1.72,,,,,140.05,0,3,2,34.178,39.44,1.3427
CC(=O)C=Cc1ccco1,1.35,,,,,136.05,0,2,2,38.423,30.21,1.8818
Oc1ccc([Hg]Cl)cc1,4.03,,,,,329.97,1,1,1,33.5938,20.23,1.2538
N#Cc1ccc(Cl)cc1,2.47,,,,,137,0,1,0,36.167,23.79,2.21168
C=Cc1ccc(C)cc1,3.66,,,,,118.08,0,0,1,41.27,0,2.63802
CCc1ccc(C)cc1,3.63,,,,,120.09,0,0,1,40.557,0,2.55742
CC(=O)O.NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CCSSCC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O,-1.59,,,,,1128.45,14,16,19,285.4735,475.21,-4.2508
OCC1(CO)COCOC1,-0.63,,,,,148.07,2,4,2,33.3756,58.92,-1.0383
S=C=NCc1ccccc1,3.16,,,,,149.03,0,2,2,45.172,12.36,2.2894
CCOc1ccc(O)cc1,1.81,,,,,138.07,1,2,2,39.2758,29.46,1.7909
Cc1ccc(NC(N)=O)cc1,1.26,,,,,150.08,2,1,1,44.3851,55.12,1.48562
CC(=O)OC1CCCCC1,2.05,,,,,142.1,0,2,1,38.639,26.3,1.8822
OCCN1CCOCC1,0.12,,,,,131.09,1,3,2,34.3448,32.7,-0.6891
O=C(O)c1ccc([N+](=O)[O-])cc1,1.88,,,,,167.02,1,3,2,40.0557,80.44,1.293
c1ccc(SCCSc2ccccc2)cc1,5.19,,,,,246.05,0,2,5,74.332,0,4.571
Cc1cc(Nc2ccc(O)cc2)ccc1N,2.52,,,,,214.11,3,3,2,66.9809,58.28,3.02642
CCCOC(OCCC)OCCC,2.29,,,,,190.16,0,3,9,52.517,27.69,2.5498
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O,7.98,,,,,328.24,1,1,14,105.0858,37.3,6.5489
CCCN(CCC)N=O,1.36,,,,,130.11,0,2,5,37.95,32.67,1.7898
COc1ccc(C=O)cc1O,0.99,,,,,152.05,1,3,2,40.0463,46.53,1.2133
CC(=O)Nc1cccc(O)c1,0.73,,,,,151.06,2,2,1,42.4105,49.33,1.3506
CCS(=O)(=O)c1ccc(OC)c(C(=O)OC)c1,1.89,,,,,258.06,0,5,4,62.0603,69.67,1.2754
CCOc1cccc(N)c1,1.04,,,,,137.08,1,2,2,42.0234,35.25,1.6675
COc1cc(OC)cc(OC)c1,2.35,,,,,168.08,0,3,3,46.098,27.69,1.7124
ON(Cc1ccccc1)Cc1ccccc1,2.78,,,,,213.12,1,2,4,63.9175,23.47,3.078
Oc1ccc(Cc2ccc(O)cc2)cc1,2.91,,25.5,64.87965,,200.08,2,2,2,59.0196,40.46,2.6886
CCCCCCC(=O)OCC(COC(=O)CCCCCC)OC(=O)CCCCCC,6.92,0.2,,,,428.31,0,6,20,118.075,78.9,5.8958
COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(Br)c3c1C(C2)N(C)CC3,,0.22,,,,700.21,0,8,4,185.382,61.86,7.9249
c1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1,4.68,,,,,287.17,0,1,6,92.277,3.24,4.889
Cc1cccc(C#N)c1,1.76,,,,,117.06,0,1,0,35.894,23.79,1.8667
ClCc1cccc(Cl)c1,3.48,,,,,159.98,0,0,1,41.009,0,3.0788
Nc1cc(C(=O)O)c(O)c(S(=O)(=O)O)c1,-1.74,,,,,233,4,5,2,49.2931,137.92,-0.0807
CCc1cccc(O)c1,2.4,0.255,,,,122.07,1,1,1,37.4848,20.23,1.9546
CCc1cccc(C)c1,3.97,,,,,120.09,0,0,1,40.557,0,2.55742
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C2NC(COCCOC)OC(C2C)C1(C)O,3.45,,,,,834.55,5,16,12,213.5239,196.33,2.2017
NC(=O)c1ccc([N+](=O)[O-])cc1,0.81,,,,,166.04,1,3,2,41.6143,86.23,0.6937
O=[N+]([O-])c1ccc(CO)cc1,1.26,,,,,153.04,1,3,2,39.0192,63.37,1.0871
CCCCC(CC)COC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,5.85,,,,,361.2,0,3,9,108.784,50.09,5.77168
O=Cc1ccc(C(=O)O)cc1,1.76,,,,,150.03,1,2,2,38.7888,54.37,1.1973
N#Cc1ccc(C(=O)O)cc1,1.56,,,,,147.03,1,2,1,38.1163,61.09,1.25648
COC(=O)c1ccc([N+](=O)[O-])cc1,1.89,,,,,181.04,0,4,2,44.4359,69.44,1.3814
Nc1c(CC(=O)O)cccc1C(=O)c1ccccc1,3.49,,,,,255.09,2,3,4,72.0687,80.39,2.1269
CC(C)CC(C)N(c1ccccc1)c1ccc(N)cc1,5.07,,,,,268.19,1,2,5,88.3524,29.26,4.8415
CC1CCC2(NC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C,7.89,,,,,415.35,2,3,0,119.7755,41.49,5.3668
O=[N+]([O-])c1cccc(CCl)c1,2.73,,,,,171.01,0,2,2,42.6534,43.14,2.3336
Nc1cc([N+](=O)[O-])ccc1C(=O)O,1.91,,,,,182.03,2,4,2,44.4681,106.46,0.8752
NC(=O)C1OC(O)C(O)C(O)C1O,-2.45,,,,,193.06,5,6,1,38.0946,133.24,-3.7284
CC(C)Nc1nc(N)nc(Cl)n1,1.51,0.486,0,,,187.06,2,5,2,48.0081,76.72,0.9275
O=C(O)c1cc(C(=O)O)cc([N+](=O)[O-])c1,1.13,,,,,211.01,2,4,3,47.015,117.74,0.9912
Fc1ccc(C2CCNCC2COc2ccc3c(c2)OCO3)cc1,3.37,0.06,,,,329.14,1,4,4,88.1777,39.72,3.3265
CCCCCC(O)C=CC1C(O)CC2OC(=CCCCC(=O)O)CC21,3.38,,,,,352.22,3,4,10,95.9524,86.99,3.4085
CC(C)c1cccc(O)c1,3.01,0.14,19.9,50.63157,,136.09,1,1,1,42.1958,20.23,2.5156
CCOC(O)=NC1CCC2C(C1)CC1C(=O)OC(C)C1C2C=Cc1ccc(-c2cccc(F)c2)cn1,5.5,0.01,,,,492.24,1,5,5,135.6148,81.01,5.8339
O=C(O)C(=O)O.[NH-]C1CCCCC1[NH-].[Pt+2],0.55,0.13,,,,397.06,2,2,0,49.959,122.2,1.5551
Nc1nc[nH]n1,-0.92,,,,,84.04,2,3,0,20.7951,67.59,-0.6131
Nc1nc2cc(Cl)ccc2o1,2.46,,,,,168.01,1,3,0,43.4314,52.05,2.0634
CC(C)(O)c1ccccc1,2.33,,,,,136.09,1,1,1,41.6868,20.23,1.914
CC(=O)c1ccc(O)cc1Br,2.58875,,,,,213.96,1,2,1,45.8113,37.3,2.3573
CCCCCCC(O)CC=CCCCCCCCOC(=O)OCCOCC(COCCOC(=O)OCCCCCCCC=CCC(O)CCCCCC)OCCOC(=O)OCCCCCCCC=CCC(O)CCCCCC,1.04,,,,,1112.83,3,15,59,311.9524,194.97,15.719
NCc1ccco1,0.37,,,,,97.05,1,2,1,26.5994,39.16,0.7383
Nc1ccc(C(=O)NCC(=O)O)cc1,-0.89,,,,,194.07,3,3,3,50.8234,92.42,0.0832
CCN(C=O)CC,-0.25,,,,,101.08,0,1,3,28.985,20.31,0.4846
CNCC(O)c1cccc(O)c1,-0.31,,,,,167.09,3,3,3,46.9933,52.49,0.645
CC(CCC(=O)O)C(=O)O,0.09,,,,,146.06,2,2,4,33.6696,74.6,0.5719
CC[N+](C)(C)Cc1ccccc1Br,2.6,,,,,242.05,0,0,3,60.4954,0,3.0454
CCOC(OCC)C(=O)c1ccccc1,2.37,,,,,208.11,0,3,6,57.8125,35.53,2.2684
Cc1c(Cl)c(=O)oc2cc(O)ccc12,1.08,,,,,210.01,1,3,0,53.8958,50.44,2.46042
CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,3.44,,,,,289.13,0,3,6,85.293,19.37,3.3032
Nc1ccc(N)c(Cl)c1,0.98,,,,,142.03,2,2,0,40.2768,52.04,1.5044
CCOC(=O)OCCC(SC(=O)OCC)=C(C)N(C=O)Cc1cnc(C)nc1N,1.47,,,,,426.16,1,10,10,107.6924,133.94,3.01002
CC(=O)NC(CS)C(=O)O,-1.63,0.17,,,3.775307994,163.03,3,3,3,39.0935,66.4,-0.4945
CNC(C)CCC=C(C)C,2.4,,,,,141.15,1,1,4,47.1867,12.03,2.3407
Cc1cccc(Nc2ccccc2C(=O)O)c1C,5.11,0.1,,,23.22182697,241.11,2,2,3,72.6,49.33,3.74524
CCOc1ccc(N)c([N+](=O)[O-])c1,1.49,,,,,182.07,1,4,3,48.6778,78.39,1.5757
Cc1cc(Cl)ccc1N=CN(C)C,2.89,,,,,196.08,0,1,2,58.028,15.6,2.86982
Cn1ccnc1,-0.06,,,,,82.05,0,2,0,23.208,17.82,0.4201
O=C1CCCN1,-0.85,,,,,85.05,1,1,0,22.2437,29.1,-0.1036
COC(=O)OC,0.2,,,,,90.03,0,3,0,19.414,35.53,0.3992
OCC(Cl)CCl,0.78,,,,,127.98,1,1,2,27.4468,20.23,0.8249
CCC(Cl)CCl,2.42,,,,,126,0,0,2,30.652,0,2.2426
CC1CNCCc2ccc(Cl)cc21,2.49,0.3,,,,195.08,1,1,0,56.4407,12.03,2.5892
Cc1ccc(Cl)c(O)c1,2.9,,,,,142.02,1,1,0,37.8538,20.23,2.35402
O=C1NCCN1c1ncc([N+](=O)[O-])s1,0.95,,,,,214.02,1,5,2,49.5131,88.37,0.5809
CCCOc1ccc2nc(NC(=O)OC)sc2c1,2.61,,,,,266.07,1,5,4,71.4337,60.45,3.2634
NS(=O)(=O)c1ccc(N2CCCCS2(=O)=O)cc1,1.04,,,,,290.04,1,4,2,68.182,97.54,0.264
Oc1ccc(Br)cc1Br,3.22186,,,,,249.86,1,1,0,43.5068,20.23,2.9172
Brc1ccc(Br)c(Br)c1,4.59,,,,,311.78,0,0,0,49.542,0,3.9741
CCOC(=O)N(C)N=O,-0.11,,,,,132.05,0,4,2,30.58,58.97,0.7561
CCCCCCCCN1C=CN(C)C1,0.56,,,,,196.19,0,2,7,61.852,6.48,3.023
CN1CCc2c(c3ccccc3n2Cc2ccccc2)C1,4.45,,,,,276.16,0,2,2,87.52,8.17,3.6775
CSc1nc2ccccc2s1,3.14988,,,,,181,0,3,1,51.401,12.89,3.0182
Clc1nc2ccccc2s1,3.06,,,,,168.98,0,2,0,44.63,12.89,2.9497
CCOC(=O)CN1CCCC1=O,-0.16,,,,,171.09,0,3,3,42.447,46.61,0.1719
O=C1Cc2ccccc2C1,2.27,,,,,132.06,0,1,0,38.857,17.07,1.3543
CC(=O)Nc1ccccc1O,0.72,,,,,151.06,2,2,1,42.4105,49.33,1.3506
CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)O)c2ccccc2)C(=O)C1=O,0.5,0.5,,,3.443113772,517.16,3,7,6,127.3402,156.43,-0.2403
CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl,2.95,,,,,326,0,4,9,71.4075,44.76,4.0262
CC(C)(C)OOC(=O)c1ccccc1,3.24,,,,,194.09,0,3,2,52.6955,35.53,2.5735
O=C(c1ccc(O)c(O)c1)c1ccc(O)cc1O,2.49,,,,,246.05,4,5,2,62.9757,97.99,1.74
CCCCCCNC(=O)n1cc(F)c(=O)[nH]c1=O,2.63,,,,,257.12,2,4,5,64.2194,83.96,0.8137
CCOC(=O)c1cccnc1,1.32,,,,,151.06,0,3,2,40.1935,39.19,1.2583
COc1ccc(C2CNC(=O)C2)cc1OC1CCCC1,2.05,0.11,,,,275.15,1,3,4,76.2457,47.56,2.6201
CN(N=O)c1ccccc1,1.27,,,,,136.06,0,2,2,40.64,32.67,1.8042
NNC(=O)c1ccccc1,0.19,,,,,136.06,2,2,1,38.0956,55.12,0.2901
CNC(=O)c1ccccc1,0.86,,,,,135.07,1,1,1,39.8322,29.1,1.0462
CN(C)CCN(Cc1ccccc1)c1ccccn1,3.12,,,,,255.17,0,3,6,80.283,19.37,2.6498
OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,-3.32,,,,,342.12,8,11,4,68.6194,189.53,-5.3972
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C6CCCC6)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,3.27,0.023,,,9.290240436,876.45,6,15,5,236.8112,220.15,5.64822
O=[N+]([O-])c1ccc2ncccc2c1,1.84,,,,,174.04,0,3,1,48.3974,56.03,2.143
CN1CCN2c3ncccc3Cc3ccccc3C2C1,1.53,0.15,6.3,16.02909,26.55374806,265.16,0,3,0,81.069,19.37,2.4789
Clc1ccc(CSC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,4.25,,,,,396,0,3,6,104.177,17.82,6.518
Nc1ccc2cc3ccccc3cc2c1,3.7,,,,,193.09,1,1,0,65.8664,26.02,3.5752
CCCC(=O)C(CC)Sc1ccoc1C,3.39,,,,,226.1,0,3,6,63.296,30.21,3.82792
Cc1ccc2cccnc2c1,2.4729,,,,,143.07,0,1,0,46.48,12.89,2.54322
O=[N+]([O-])c1ccccc1CCl,2.55,,,,,171.01,0,2,2,42.6534,43.14,2.3336
O=C1C(Cl)C(CCl)CN1c1cccc(C(F)(F)F)c1,3.36,,,,,311.01,0,1,2,67.648,20.31,3.5144
ClCc1ccccc1CCl,3.1,,,,,174,0,0,2,45.556,0,3.1642
O=C(c1ccc(O)cc1)c1ccc(O)cc1,2.89,,,,,214.06,2,3,2,59.6461,57.53,2.3288
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O,-1.84,,,,,347.06,5,10,4,73.6551,186.07,-1.863
CC=CCO,0.25,,,,,72.06,1,1,1,21.8998,20.23,0.5548
O=C(O)C(O)c1ccccc1,0.62,,,,,152.05,2,2,2,39.0376,57.53,0.8046
CC(C)C(=O)c1ccccc1,2.73,,,,,148.09,0,1,2,45.6105,17.07,2.5253
COc1ccc(OC)c(C(O)C(C)N)c1,1.01,,,,,211.12,2,4,4,58.1552,64.71,1.0844
Cn1c(=O)[nH]c2ncn(C)c2c1=O,-0.22,,,,,180.06,1,5,0,46.5757,72.68,-1.0397
CCCCCC=CCC=CCCCCCCCC(=O)OCC,7.25,,,,,308.27,0,2,15,95.991,26.3,6.363
Cc1cccc2cccnc12,2.6,,,,,143.07,0,1,0,46.48,12.89,2.54322
S=C1NC=NC2N=CNC12,-0.46,,,,,154.03,2,4,0,43.4294,48.78,-0.7285
Cc1ccccc1N=O,2.03,,,,,121.05,0,2,1,36.634,29.43,2.39292
N#Cc1ccccc1O,1.61,,,,,119.04,1,2,0,32.8218,44.02,1.26388
ClCc1ccccc1Cl,3.56,,,,,159.98,0,0,1,41.009,0,3.0788
CCc1ccccc1C,3.53,,,,,120.09,0,0,1,40.557,0,2.55742
O=C1Nc2ccc([N+](=O)[O-])cc2C1=O,0.47,,,,,192.02,1,4,1,46.0566,89.31,0.7296
O=[N+]([O-])c1ccc(Cl)cc1Cl,3.07,,,,,190.95,0,2,1,43.1164,43.14,2.9016
COC(=O)c1ccccc1Cl,2.38,,,,,170.01,0,2,1,42.7915,26.3,2.1266
C[N+]1([O-])C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0.95,,,,,319.14,1,5,4,81.1712,82.12,0.9307
N#CCc1ccccc1[N+](=O)[O-],1.3,,,,,162.04,0,3,2,42.4134,66.93,1.66088
Cc1ccc([N+](=O)[O-])c([N+](=O)[O-])c1,2.08,,,,,182.03,0,4,2,44.4878,86.28,1.81142
NC(=O)c1ccccc1[N+](=O)[O-],-0.11,,,,,166.04,1,3,2,41.6143,86.23,0.6937
O=C(Cl)c1ccccc1[N+](=O)[O-],1.92,,,,,184.99,0,3,2,43.2799,60.21,1.9738
Oc1cc(O)cc(O)c1,0.16,,,,,126.03,3,3,0,31.4364,60.69,0.8034
Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,1.85,,,,,198.03,1,5,2,46.1526,106.51,1.51702
NC(=O)c1ccccc1Cl,0.65,,,,,155.01,1,1,1,39.9699,43.09,1.4389
O=c1c2ccccc2[se]n1-c1ccccc1,4.13,,,,,274.98,0,2,1,66.485,22,2.0477
O=C(O)C1CCCN1,-2.54,,,,,115.06,2,2,1,28.6605,49.33,-0.177
NCc1ccccc1CC(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3CC(=O)O)CSC12,-0.35,0.19,,,,519.1,4,11,10,123.8987,193.63,-0.7102
Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1O,-2.96,,,,,329.05,3,10,1,70.3025,154.84,-0.8174
Oc1c(I)cc(I)cc1I,4.5,,,,,471.73,1,1,0,66.2578,20.23,3.206
CC(=C1CCOC(=O)S1)N(C=O)Cc1cnc(C)nc1N,-0.15,,,,,308.09,1,7,4,79.0444,98.41,1.83062
Nc1cc(Cl)c(N)c(Cl)c1,1.9,,,,,175.99,2,2,0,45.2868,52.04,2.1578
Oc1cc(Cl)c(Cl)c(Cl)c1,4.01,,,,,195.92,1,1,0,43.1368,20.23,3.3524
CCOC(=O)C(Cl)C(C)=O,1,,,,,164.02,0,3,3,36.955,43.37,0.7459
CCOC(=O)C(C)C(C)=O,0.79,,,,,144.08,0,3,3,36.478,43.37,0.7746
CN1CCCC(CN2c3ccccc3Sc3ccccc32)C1,5.26,,,,,310.15,0,3,2,94.234,6.48,4.6311
Clc1cc(Cl)c(Cl)c(Cl)c1Cl,5.17,,16.4,41.72652,,247.85,0,0,0,51.492,0,4.9536
Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,4.03,,,,,350.04,2,4,3,102.9396,40.46,6.2036
CC1=NN(c2ccc(C(=O)O)cc2)C(=O)C1,1.04,,,,,218.07,1,3,2,58.6133,69.97,1.4974
Oc1c(Br)c(Br)c(Br)c(Br)c1Br,5.05,,,,,483.59,1,1,0,66.6068,20.23,5.2047
Cc1c(O)cccc1O,0.96,,,,,124.05,2,2,0,34.5086,40.46,1.40622
O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,2.85,,,,,274.08,4,5,4,72.1947,97.99,2.3245
CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC,2.43,0.32,,,2.919279633,460.13,1,7,8,117.8605,119.08,2.4342
CCC[N+]1(C)CCCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,422.08,0,4,4,78.236,82.38,3.0862
CCCCCCCCCCOCC(O)CN,3.1,,,,,231.22,2,3,12,68.4902,55.48,2.4633
CC(=O)[O-].CC(=O)[O-].O.O.O.[Pb+2],0.27,0.88,,,,380.03,0,4,0,37.9574,174.76,-5.3425
CC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,1.52,,,,,325.18,3,3,3,94.5782,68.36,1.5346
C=CCc1cc(OC)c2c(c1)OCO2,1.93,,,,,192.08,0,3,3,53.018,27.69,2.1524
CCCOC(=O)c1ccccc1O,3.79,,,,,180.08,1,3,3,48.6803,46.53,1.959
Cc1ccc(OC(=O)c2ccccc2O)cc1,3.3,,,,,228.08,1,3,2,64.2443,46.53,2.91982
CCCCCCCC1(CC)C(=O)NC(=O)NC1=O,2.91,,,,,254.16,2,3,7,67.7814,75.27,2.1093
COc1ccc(Oc2cc(N(C)CCOc3ccc(CC4SC(=O)NC4=O)cc3)ncn2)cc1,4.31,0.001,,,,480.15,1,9,10,128.9287,102.88,3.6868
O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2,3.38,1,9.537,24.2649891,,211.06,0,2,1,61.3384,43.14,3.166
O=[N+]([O-])c1cccc2cccnc12,1.4,,,,,174.04,0,3,1,48.3974,56.03,2.143
N=C1CC(c2ccncc2)=CNC1=O,1.03,0.89,,,6.091101695,187.07,2,3,1,52.7004,65.84,0.96217
CC(N)C(=O)OC(C)(C)Cc1ccc(Cl)cc1,2.05,,,,,255.1,1,3,4,68.9764,52.32,2.5515
COc1cc(CC(C)N)cc2c1OCO2,0.42,,,,,209.11,1,4,3,56.4704,53.71,1.3136
CC(N)C(=O)NC(C)P(=O)(O)O,-2.5,,,,,196.06,4,3,3,43.2982,112.65,-1.0265
CCCC(CCC)(C(=O)OCC)C(=O)OCC,3.51,,,,,244.17,0,4,8,65.515,52.6,2.6992
O=C(O)c1ccccc1OP(=O)(O)O,0.27,,,,,218,3,3,3,46.0734,104.06,0.8563
COC(=O)c1ccccc1OC,2.04,,,,,166.06,0,3,2,44.3335,35.53,1.4818
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccccc2c1,2.83,,,,,218.03,0,4,2,57.2568,86.28,2.6562
c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,4.77,,,,,310.15,0,2,4,97.788,17.82,5.1878
Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-],2.1,0.131,34.64,88.134552,,182.03,0,4,2,44.4878,86.28,1.81142
O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,2.89,,,,,1139.51,4,4,9,178.832,132.8,6.8482
Cn1cnc2c(F)c(Nc3ccc(Br)cc3F)c(C(=O)NOCCO)cc21,3.81,0.03,,,72.51398462,440.03,3,6,6,98.5587,88.41,3.0113
Cn1cnc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)NOCCO)cc21,2.05,0.016,,,98.9996403,456,3,6,6,103.6107,88.41,3.5256
O=c1[nH]c2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,4.4,,,,,426.24,1,4,7,129.9157,44.27,4.1269
CC(=O)CN(CC(C)=O)N=O,-1.1,,,,,158.07,0,4,5,38.73,66.81,0.1478
CCN1C(=CC=Cc2ccc3ccccc3[n+]2CC)C=Cc2ccccc21,5.36,,,,,353.2,0,1,4,115.43,7.12,5.5976
O=[N+]([O-])c1cccc2c([N+](=O)[O-])cccc12,2.58,,,,,218.03,0,4,2,57.2568,86.28,2.6562
CN1CC=NC1=S,-0.34,1,0,,0.504292836,114.03,0,1,0,33.72,15.6,0.2875
CN(C)C1C(=O)C(=C(N)O)C(=O)C2(O)C(=O)C3=C(O)c4c(O)cccc4C(C)(O)C3CC12,4.07,0.002,,,0.719901843,444.15,6,10,1,110.1114,181.62,-0.371
CC(C)OC(=O)c1ccccc1C(=O)OC(C)C,2.83,,,,,250.12,0,4,4,67.545,52.6,2.817
O=C1c2ccccc2C(=O)c2cc(O)ccc21,3.37,,,,,224.05,1,3,0,61.4138,54.37,2.1676
O=c1cc(-c2ccccc2)oc2ccc3ccccc3c12,4.78,,,,,272.08,0,2,1,85.426,30.21,4.6132
CNC(=O)CSP(=S)(OC)OC,0.78,0.9649,3.682,9.3681126,,229,1,5,5,54.8277,47.56,0.9829
C=CC(=O)OCC(CO)(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C)COC(=O)C=C,2.1,,,,,524.19,1,12,20,128.5508,160.96,0.6141
O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,2.24,0.04,3.271,8.3224053,10.08450255,286.05,2,3,1,78.1695,61.69,2.4479
O=c1cc(-c2ccccc2)oc2c1ccc1ccccc12,4.77908,,,,,272.08,0,2,1,85.426,30.21,4.6132
CNC1(C)C2CCC(C2)C1(C)C,3.36,,,,,167.17,1,1,1,52.0767,12.03,2.4206
Cc1ccc(NC=O)c(C)c1,1.47,,,,,149.08,1,1,2,45.6027,29.1,1.87174
Cc1c(N)cccc1[N+](=O)[O-],1.42,,,,,152.06,1,3,1,42.2458,69.16,1.48542
CC(N)=O,-1.17,,,,,59.04,1,1,0,14.8684,43.09,-0.5084
CC(=O)Oc1ccc(C(c2ccc(OC(C)=O)cc2)c2ccccn2)cc1,3.93,,,,,361.13,0,5,5,100.684,65.49,4.1124
Brc1ccc(Oc2cc(Br)c(Br)cc2Br)c(Br)c1,7.32,,,,,559.63,0,1,2,91.458,9.23,7.2914
c1ccc([Sb](c2ccccc2)c2ccccc2)cc1,8.99,,,,,352.02,0,0,3,83.982,0,2.2028
c1ccc(P(c2ccccc2)c2ccccc2)cc1,5.69,,,,,262.09,0,0,3,85.148,0,3.4448
c1ccc([Bi](c2ccccc2)c2ccccc2)cc1,9.27,,,,,440.1,0,0,3,83.982,0,2.2028
CCCCCC=CCC=CCCCCCCCC(=O)O,7.05,,,,,280.24,1,1,14,86.9938,37.3,5.8845
O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2,2.85,0.02,,,,512.2,1,6,2,138.2817,91.95,3.4168
CS(=O)(=O)NC(=O)CCCC=CCC1C(=O)CC(O)C1C=CC(O)COc1ccccc1,2.54,,,,,465.18,3,7,12,120.2891,130,1.741
NCCCCCC(=O)O,-2.95,0.92,,,,131.09,2,2,5,35.1582,63.32,0.5901
CC(C)(F)CC(NC(c1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)C(F)(F)F)C(=O)NC1(C#N)CC1,3.33,0.025,,,2.670071976,525.17,2,5,9,126.2322,99.06,4.62928
CC(=O)OCC[N+](C)(C)C,0.08,,,,,146.12,0,2,3,39.5324,26.3,0.2557
CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,-0.77,,,,,238.11,1,7,2,61.8958,82.05,-1.1855
O=[N+]([O-])c1ccc2c3c(cccc13)CC2,3.85,,,,,199.06,0,2,1,58.0104,43.14,2.8466
C#CC1(O)C=CC2C3CCC4=CC(=O)CCC4C3CCC21CC,2.96,0.023,,,,310.19,1,2,1,90.3988,37.3,3.6586
CN1CC(=O)NC1=N,-1.76,,,,,113.06,2,2,0,28.4994,56.19,-1.01723
O=[N+]([O-])c1c2ccccc2cc2ccccc12,4.78,,,,,223.06,0,2,1,68.1084,43.14,3.9012
C=CC(=O)Nc1ccc(F)cc1,1.46,,3,7.6329,,165.06,1,1,2,45.2267,29.1,1.9502
OCCS,-0.390373,,,,,78.01,2,2,1,20.9388,20.23,-0.0915
COc1c(OC2OC(CO)C(O)C(O)C2O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1C(NC(C)=O)CC2,1.51,,,,,563.18,5,11,7,142.3069,164.01,0.755
O=[N+]([O-])c1cccc2cccc([N+](=O)[O-])c12,2.52,,,,,218.03,0,4,2,57.2568,86.28,2.6562
CCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,3.1,,,,,327.05,0,5,4,79.278,49.17,3.2633
CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,3.72,0.0508,17,43.2531,,341.07,0,5,5,83.895,49.17,3.6534
Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1,2.32,,,,,299.02,0,5,3,70.066,49.17,2.4847
Cc1cccc([N+](=O)[O-])c1[N+](=O)[O-],1.89,0.337,,,,182.03,0,4,2,44.4878,86.28,1.81142
Nc1cc(C(Cl)=C(Cl)Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O,0.22,,,,,378.9,3,5,3,78.0798,146.34,0.9061
NC(Cc1ccc(O)cc1)C(=O)O,-2.25,,,,,181.07,3,3,3,47.422,83.55,0.3466
OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,3.59,0.03671,3.788,9.6378084,,330.03,1,3,3,87.0368,46.01,4.0676
CC(O)C(=O)Nc1c(I)c(C(=O)NC(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I,-2.42,1,,,0.726396277,776.85,8,8,10,135.7551,188.45,-1.0143
NCC1(CC(=O)O)CCCCC1,-1.1,0.97,,,0.662981552,171.13,2,2,3,46.8252,63.32,1.3703
Clc1sc(Cl)c(Cl)c1Cl,4.34,,,,,219.85,0,1,0,44.359,0,4.3617
O=C1NC(=O)C(=O)C(=O)N1,-1.84,,,,,142,2,4,0,26.6884,92.34,-2.0785
NC(=O)c1csc(C2OC(CO)C(O)C2O)n1,-1.73,0.47,,,2.001747613,260.05,4,7,3,57.3453,125.9,-1.604
CCC(Cl)[N+](=O)[O-],1.21,,,,,123.01,0,2,2,26.9264,43.14,1.238
COC(=O)C(C)=O,-0.13,,,,,102.03,0,3,1,22.697,43.37,-0.2516
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COP(=O)(O)O,1.51,,,,,442.18,4,6,4,106.0527,141.36,1.8986
O=C(O)C(Br)CBr,1.7,,,,,229.86,1,1,2,34.1448,37.3,1.2294
Cc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1,0.34,,,,,264.07,2,5,3,68.4319,97.97,1.16802
O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,2.43,0.004,5.16,13.128588,,398.07,3,7,6,100.7296,141.31,3.7016
CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)(=O)=O)cc1,3.29,,,,,372.08,1,3,4,98.6696,71.44,4.0316
c1ccc(CC2=NCCN2)cc1,2.65,,,,,160.1,1,2,2,50.4507,24.39,1.2308
CC(C)(c1ccccc1)c1ccc(O)cc1,3.69,0.0231,27.2,69.20496,,212.12,1,1,2,66.6768,20.23,3.7181
Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1,1.08,,,,,248.06,2,4,2,67.1606,86.18,1.6838
c1ccc(C2CC2)c(OCC2=NCCN2)c1,1.96,,,,,216.13,1,3,4,64.2167,33.62,1.9445
CC(C)OC(=O)C(C(=O)OC(C)C)=C1SC=CS1,3.75,,,,,288.05,0,6,4,73.804,52.6,3.0524
NC(Cc1ccc(O)c(O)c1)C(=O)O,-2.39,0.76,,,1948.190789,197.07,4,4,3,49.0868,103.78,0.0522
COCC(c1ccc(C(F)(F)F)cc1)N1CCN(C2(C)CCN(C(=O)c3c(C)ncnc3C)CC2)CC1C,4.19,,,,,533.3,0,6,6,138.8505,61.8,4.50074
COC(=O)C(C)(C)C,1.83,,,,,116.08,0,2,0,31.471,26.3,1.2055
O=NN1CCOCC1,-0.44,,,,,116.06,0,3,1,28.187,41.9,0
O=[N+]([O-])C(Br)Br,1.39,,,,,216.84,0,2,1,28.6364,43.14,1.3365
CC(C)CCCC(C)CC=O,3.87,,,,,156.15,0,1,6,48.534,17.07,3.0378
CC(Cl)C(=O)O,0.44,,,,,108,1,1,1,22.9508,37.3,0.6983
CCCCOc1cc(C(=O)OCCN(CC)CC)ccc1N,2.48,,,,,308.21,1,5,10,89.3279,64.79,2.9463
CC(Cl)C(Cl)Cl,2.4,,,,,145.95,0,0,1,30.809,0,2.4174
CC(Br)C(=O)O,0.92,,,,,151.95,1,1,1,26.0248,37.3,0.8544
NC(=O)N=NCc1ccc([N+](=O)[O-])o1,0.23,0.856,0,,,198.04,1,5,3,43.5058,124.09,1.2187
O=C(O)c1ccc([Hg]Cl)cc1,4.06,,,,,357.97,1,1,2,38.8883,37.3,1.2464
COC(N)=O,-0.66,,,,,75.03,1,2,0,16.5924,52.32,-0.2885
COc1c2c(cc3c1OCO3)CCN(C)C2,0.08,,,,,221.11,0,4,1,59.155,30.93,1.4118
CC=C(CC)C(=O)NC(N)=O,0.74,,,,,156.09,2,2,2,41.7741,72.19,0.5376
CCOC(=O)C1(c2ccccc2)CCCN(C)CC1,2.97,,,,,261.17,0,3,3,76.101,29.54,2.6032
O=[N+]([O-])c1ccc(NCCO)c(OCCO)c1,1.31,,,,,242.09,3,6,7,61.2527,104.86,0.3701
CN1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,2.43,0.009,1.869,4.7552967,,337.02,1,6,2,80.253,96.44,0.9672
Brc1c(NC2=NCCN2)ccc2nccnc12,2.22,,,,,291.01,2,5,1,71.1654,62.2,1.7634
CCOP(=O)(O)OCC,-0.218534,,,,,154.04,1,3,4,33.0773,55.76,1.1598
CC(=O)CC(N)=O,-0.67,,,,,101.05,1,2,2,24.4924,60.16,-0.5492
Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,3.05,0.1378,5.594,14.2328142,,329.1,0,2,2,87.557,22,4.7381
CC(C)(CC(=O)O)C(=O)O,0.36,,,,,146.06,2,2,3,33.6696,74.6,0.5719
Cc1ccc(C=O)cc1C,1.91,,,,,134.07,0,1,1,41.3035,17.07,2.11594
CSc1ccc(OCc2ncc([N+](=O)[O-])n2C)cc1,2.38,0.02,,,,279.07,0,6,5,72.4174,70.19,2.6292
Br.CN(C)CCCC1(c2ccc(F)cc2)OCc2cc(C#N)ccc21,-1.81642,,,,,404.09,0,3,5,101.236,36.26,4.39088
CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1,4.85,0.15,34.66,88.185438,163.1205674,370.18,0,2,5,108.815,23.55,4.7885
CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1,1.85,,,,,398.16,3,6,7,106.7363,134.81,1.38507
CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C,2.36,,0.5757,1.46475351,,486.34,2,8,15,129.4714,101.6,2.6278
CCC(CO)(CO)[N+](=O)[O-],-1.04,,,,,149.07,2,4,4,34.188,83.6,-0.6035
CCN1CCN(C(=O)NC(C(=O)NC2C(=O)N3C2SC(C)(C)C3C(=O)[O-])c2ccccc2)C(=O)C1=O.[Na+],0.67,,,,,539.15,2,8,6,124.7114,159.26,-4.571
CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC,1.7,,839,2134.6677,,354.05,0,9,4,89.327,83.8,3.0792
CC(=O)Nc1nnc(S(N)(=O)=O)s1,-0.26,0.04,,,,221.99,2,6,2,45.5859,115.04,-0.8561
NC1=NC(=O)N2CC12,-1.02,,,,,111.04,1,2,0,27.5124,58.46,-0.8386
Cc1cc(C(=O)NNCc2ccccc2)no1,1.49,,,,,231.1,2,4,4,61.9879,67.16,1.41762
O.O.O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.[Mg+2],-3.175,0.725,,,,450.11,10,14,10,85.2216,345.56,-11.6858
O=C1OC2(c3ccccc31)c1ccc(O)c(Br)c1Oc1c2ccc(O)c1Br,3.73,,,,,487.89,2,5,0,103.4271,75.99,5.1908
NC(=O)CCC(N)C(=O)O,-3.64,,,,,146.07,3,3,4,34.0396,106.41,-1.3362
CCCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N,3.27,,,,,356.13,2,7,10,97.5312,92.34,2.73092
O=S(=O)(O)c1cc(S(=O)(=O)O)c2ccc3c(S(=O)(=O)O)cc(S(=O)(=O)O)c4ccc1c2c43,0.9,,,,,521.91,4,8,4,109.4044,217.48,1.5708
CCC(C)(C)C(=O)O,1.9,,,,,116.08,1,1,2,31.7078,37.3,1.5072
Brc1cc(-c2ccc(Br)c(Br)c2Br)cc(Br)c1Br,7.64,,,,,621.54,0,0,1,98.078,0,7.9286
CC(=O)OC1(C(C)=O)CCC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC21C,3.29,,,,,384.23,0,4,2,106.411,60.44,4.5753
OCC(S)CS,0.66,,,,,124,3,3,2,33.7128,20.23,0.2069
CSCCC(N)C(=O)O,-1.87,,,,,149.05,2,3,4,38.6102,63.32,0.1514
Cc1cc(O)ccc1Cl,3.09,0.0723,0,,,142.02,1,1,0,37.8538,20.23,2.35402
CCCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,8.06,0.02,,,,456.36,0,3,10,133.817,43.37,7.9609
O=c1[nH]c2ccccc2o1,1.16,,,,,135.03,1,2,0,36.8347,46,1.1211
O=C(O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1,4.21,0.001,,,36.56069364,306.98,1,3,2,76.4243,63.33,4.4998
CC(Cl)(Cl)[N+](=O)[O-],0.7,,,,,142.95,0,2,1,27.1054,43.14,1.4144
Cc1ccccc1OCC(O)CO,1.41,,,,,182.09,2,3,4,49.7666,49.69,0.72702
CC(C)(Cl)[N+](=O)[O-],1,,,,,123.01,0,2,1,26.9264,43.14,1.238
OCc1ncc2n1-c1ccc(Cl)cc1C(c1ccccc1F)=NC2,1.85,0.1,,,,341.07,1,4,2,90.2398,50.41,3.5081
NC(=O)C(Cl)(Cl)Cl,1.04,,,,,160.92,1,1,0,29.4844,43.09,0.8419
CC(C)(O)C(=O)O,-0.36,,,,,104.05,2,2,1,23.9336,57.53,-0.1581
C=CC(=O)OCc1c(Br)c(Br)c(Br)c(Br)c1Br,5.41581,,,,,551.62,0,2,3,84.935,26.3,5.7283
ClSC(Cl)(Cl)Cl,2.48,,,,,183.85,0,1,0,33.734,0,3.2011
Cc1ncc(C[n+]2csc(CCO)c2C)c(N)n1.[Cl-],-0.787819,,,,,300.08,2,5,4,70.3242,75.91,-2.38826
CCC(C)SSC(C)CC,3.67,,,,,178.08,0,2,5,54.688,0,3.9648
Cl[Bi](Cl)(c1ccccc1)(c1ccccc1)c1ccccc1,7.63,,,,,510.04,0,0,3,95.688,0,3.5818
CC(C)(Cl)Cl,1.86,,,,,111.98,0,0,0,25.785,0,2.2001
ClC(Cl)(Br)Br,2.75,,,,,239.77,0,0,0,32.291,0,2.8651
Nc1ccc(S(=O)(=O)Nc2cnc3ccccc3n2)cc1,1.68,0.0037,0,,,300.07,2,5,3,81.2009,97.97,2.0128
CN(Cc1nc2c(N)nc(N)nc2nc1O)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,-0.34,0.13,,,,470.17,6,11,9,119.9264,230.77,-0.026
c1ccc2c(c1)OCC(CN1CCCCC1)O2,3.05,,,,,233.14,0,3,2,66.644,21.7,2.3123
N=C(N)N,-1.1,,,,,59.05,3,1,0,16.1015,75.89,-1.16143
C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC,1.37,,,,,315.17,2,5,6,87.5659,83.14,1.3467
COC(=O)c1sccc1S(N)(=O)=O,0.3,,,,,220.98,1,5,2,47.0317,86.46,0.1821
CCCCCCCCCCCC(C)=O,5.68,,,,,198.2,0,1,10,62.525,17.07,4.4963
Nc1nc(=O)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,-0.03,0.0436,0,,,441.14,6,9,9,111.8946,213.28,-0.0448
Nc1cc(Cl)c(O)c(Cl)c1,1.97,,,,,176.97,2,2,0,42.5392,46.25,2.2812
Nc1nc(=O)c2ncn(COCCO)c2[nH]1,-1.03,0.85,,,2.483915441,225.09,3,7,4,55.5989,119.05,-1.3318
CCN(CC)C(=O)c1cccnc1,0.33,,,,,178.11,0,2,3,51.4885,33.2,1.5636
C=CCCC#N,0.33,,,,,81.06,0,1,2,25.044,23.79,1.47618
C=CCC=CC,2.83,,,,,82.08,0,0,2,29.628,0,2.1386
C=CCCC=C,2.87,,,,,82.08,0,0,3,29.628,0,2.1386
C=CCCCC,3.39,,,,,84.09,0,0,3,29.722,0,2.3626
CCCCNC(N)=O,0.41,,,,,116.09,2,1,3,32.4941,55.12,0.4548
CCCCCCCCCCCCN1CCCCCC1=O,6.11,0.00275,9.8,24.93414,,281.27,0,1,11,86.892,20.31,5.3099
CCCCC(=O)OCC(=O)C1C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,3.79,,,,,478.25,1,5,6,122.1618,80.67,4.4699
CC=CCCl,2.50791,,,,,90.02,0,0,1,25.534,0,1.8013
C=C(C)C(=O)OCC(O)CO,0.17,,,,,160.07,2,4,4,38.8656,66.76,-0.5411
C=CCOC(C)=O,0.97,,,,,100.05,0,2,2,26.83,26.3,0.7355
C=CCCC(=O)O,0.85,,,,,100.05,1,1,3,27.0668,37.3,1.0372
CCCCC(C)=O,1.38047,,,,,100.09,0,1,3,30.206,17.07,1.7656
CCCCC(C)C,4.08804,,,,,100.13,0,0,3,34.363,0,2.8326
Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O,0.42,,,,,294.12,3,4,7,76.2573,106.94,0.71314
CCNc1nc(Cl)nc(NC(C)(C)C)n1,3.21,,,,,229.11,2,5,3,62.3764,62.73,2.1672
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1Br,-0.29,,,,,305.99,3,6,2,60.6423,104.55,-1.0602
Oc1cc(Cl)cc(Cl)c1,3.62,,,,,161.96,1,1,0,38.1268,20.23,2.699
COc1cccc(C=O)c1,1.71,,,,,136.05,0,2,2,38.3815,26.3,1.5077
Nc1cccc(O)c1,0.21,,,,,109.05,2,2,0,32.5192,46.25,0.9744
CCCCC(C)(O)CC=CC1C(O)CC(=O)C1CCCCCCC(=O)OC,3.66,0.1,,,,382.27,2,5,13,106.2346,83.83,3.9536
Cc1cncc(C)c1,1.78,,,,,107.07,0,1,0,33.711,12.89,1.69844
Cc1cccc(Br)c1,3.41,,,,,169.97,0,0,0,38.879,0,2.75752
CC1=CCC(=O)O1,-0.13,,,,,98.04,0,2,0,24.466,26.3,0.8371
CC(C)CC=O,1.07,,,,,86.07,0,1,2,25.519,17.07,1.2314
Cc1c(N(C)CS(=O)(=O)[O-])c(=O)n(-c2ccccc2)n1C.O.[Na+],1.35908,,,,,351.09,0,7,4,82.328,118.87,-3.39738
CC(C[N+](C)(C)C)OC(N)=O,0.26,,,,,161.13,1,2,3,43.0298,52.32,0.1764
C[N+](C)(C)CC(=O)O,0.4,,,,,118.09,1,1,2,30.5352,37.3,-0.2228
CC1=NC(=O)N(C(C)(C)C)C(=O)C1Cl,1.89,0.1029,2.272,5.7806496,,216.07,0,2,0,54.745,49.74,1.8154
CNC(=O)c1c(I)c(C(=O)NCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c2I)c(I)c(N(C)C(C)=O)c1I,1.12,,,,,1268.57,6,7,10,209.0014,194.24,3.4453
N#CCBr,0.97,,,,,118.94,0,1,0,19.407,23.79,0.90488
CCCCOC(=O)CC,2.2,,,,,130.1,0,2,4,36.158,26.3,1.7397
CC=CC=CC(=O)[O-].[K+],-1.78679,,,,,150.01,0,2,2,28.961,40.13,-3.1274
CCCCCCCCCCCCCC(=O)OCC(O)CO,5.05,,,,,302.25,2,4,15,85.1296,66.76,3.5839
CC=CC(=O)OCC(C)C,2.57,,,,,142.1,0,2,3,40.611,26.3,1.7617
CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,9.15335,,,,,472.39,0,3,13,144.035,35.53,9.05996
NS(=O)(=O)c1cc2c(cc1Cl)N=CNS2(=O)=O,-0.24,,,,,294.95,2,5,1,61.2987,118.69,-0.0609
CCCC(=O)CC,1.48,,,,,100.09,0,1,3,30.206,17.07,1.7656
NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O,-0.07,0.274,0,,,296.96,3,5,1,61.6364,118.36,-0.3513
CCCC(C)CC,4.1,,,,,100.13,0,0,3,34.363,0,2.8326
BrCc1ccc(Br)cc1,4.01,,,,,247.88,0,0,1,46.773,0,3.344
BrCCOc1ccccc1,2.99,,,,,199.98,0,1,3,45.731,9.23,2.4603
Oc1c(Cl)cc(Cl)c(Cl)c1Cl,4.44,,0,,,229.89,1,1,0,48.1468,20.23,4.0058
CS(=O)(=O)c1ccc(C(CC2CCCC2)C(=O)Nc2cnccn2)cc1Cl,3.95,,,,,407.11,1,5,6,104.5395,89.02,3.8361
C=CC(=O)OC1CC2CCC1(C)C2(C)C,4.17,,,,,208.15,0,2,2,59.306,26.3,2.9304
O=C(O)CCCCC1SCC2NC(=O)NC21,0.64,,,,,244.09,3,3,5,61.5932,78.43,0.7968
CCCCCCCCCCOC1OC(CO)C(O)C(O)C1O,1.38,,,,,320.22,4,6,11,82.3292,99.38,0.9436
CC(=O)NCc1ccccc1,0.951052,,,,,149.08,1,1,2,43.9627,29.1,1.3227
Cc1ccc(S(=O)(=O)O)c(C)c1.O,-2.265,,,,,204.05,1,2,1,49.3444,85.87,0.72544
CC(=NCc1ccccc1)c1ccccc1O,3.42,,,,,225.12,1,2,3,70.4638,32.59,3.4014
O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1,3.42,,,,,302.07,2,5,4,78.8342,127.41,3.147
c1ccc([Hg]c2ccccc2)cc1,5.61,,,,,356.05,0,0,2,52.152,0,1.7199
C#CC(O)C(CC)CCCC,3.32,,,,,154.14,1,1,5,48.1458,20.23,2.1969
CC1(C)C(C=C2CCSC2=O)C1C(=O)OCc1coc(Cc2ccccc2)c1,5.37,,,,,396.14,0,5,6,108.678,56.51,4.7757
O=C(CCl)Nc1ccccc1,1.63,0.401,38.9,98.97327,,169.03,1,1,2,45.7917,29.1,1.8639
COC1=CC(=O)OC(CCc2ccccc2)C1,2.44,,,,,232.11,0,3,4,64.352,35.53,2.465
O=C([O-])[O-].O=C([O-])[O-].O=C([O-])[O-].[La+3].[La+3],0.25,0.01,,,,457.77,0,9,0,16.188,189.57,-7.341
C(=C(c1ccccc1)c1ccccc1)c1ccccc1,5.75,,,,,256.13,0,0,3,86.299,0,5.2755
CCCCCCCOC(=O)CCC,4.25,,,,,186.16,0,2,8,54.626,26.3,3.3001
CN(C)CCOC(=O)C(c1ccccc1)C1(O)CCCC1,2.32,,,,,291.18,1,4,6,82.1138,49.77,2.1801
OCc1ccccn1,0.06,,,,,109.05,1,2,1,30.1598,33.12,0.5739
CC1=CCC(=C(C)C)CC1,4.47,,,,,136.13,0,0,0,45.982,0,3.453
CCCC(C)CCC(C)=O,2.92,,,,,142.14,0,1,5,43.987,17.07,2.7918
OCC1OC(n2cnc3c(O)ncnc32)C(O)C1O,-2.1,,,,,268.08,4,9,2,59.9972,133.75,-1.8566
CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,3.41,,3,7.6329,,476.05,1,4,5,113.2932,60.33,4.43364
Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O,-1.05,,,,,267.1,4,9,2,62.7448,139.54,-1.98
COc1ccc(CC(N)C(=O)NC2C(CO)OC(n3cnc4c(N(C)C)ncnc43)C2O)cc1,0.03,,,,,471.22,4,11,8,123.2567,160.88,-0.7937
Oc1cn2c(n1)Nc1ccc(Cl)c(Cl)c1C2,1.79,,,,,255,2,4,0,62.7385,50.08,3.0008
CCC(N)CO,-1.19,,,,,89.08,2,2,2,25.3522,46.25,-0.284
Cn1c(=O)c2[nH]cnc2n(C)c1=O,-0.02,0.61,0.7788,1.98150084,0.388352037,180.06,1,5,0,46.5757,72.68,-1.0397
Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,3.03,,3.8,9.66834,,383.2,2,3,5,106.6444,71.09,3.86422
C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,3.26,,,,,302.01,1,3,6,73.3543,63.6,3.6057
COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2,1.68,,,,,416.18,1,7,4,111.4048,75.61,3.6024
C=C1CC23CCC4C(C)(C(=O)OC5OC(CO)C(O)C(O)C5O)CCCC4(C)C2CCC1(OC1OC(CO)C(O)C(OC2OC(CO)C(O)C(O)C2O)C1OC1OC(CO)C(O)C(O)C1O)C3,-0.9,,,,,966.43,14,23,12,219.0292,374.13,-5.1139
CC(C)(C)c1cccc(O)c1,3.3,0.116,40.2,102.28086,,150.1,1,1,0,46.8068,20.23,2.6897
Cc1cc(S(=O)(=O)[O-])ccc1NN=C1C(=O)C=Cc2ccccc21.[Na+],3.66,,,,,364.05,1,6,3,89.7849,98.66,-0.68478
CCCCCCCCC=CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,7.01,,,,,417.32,2,3,18,125.9575,58.56,7.0545
Cc1ccc(N=C=O)cc1N=C=O,0.65,,,,,174.04,0,4,2,46.742,58.86,1.92962
CCNC(=O)C=Cc1cccc(Br)c1,1.92,,,,,253.01,1,1,3,61.8597,29.1,2.5984
CC(Cc1ccccc1)NCc1ccccc1Cl,4.13,,,,,259.11,1,1,5,77.8997,12.03,4.0608
CC(=O)OCCC(C)CC(C)(C)C,4.07,,,,,186.16,0,2,4,54.486,26.3,3.0119
Nn1cnnc1,-0.25,,,,,84.04,1,4,0,20.1724,56.73,-1.0081
O=P(O)(O)OC(CO)CO,-2.25,,,,,172.01,4,4,4,31.0887,107.22,-1.5511
CCC(O)CO,-0.43,,,,,90.07,2,2,2,23.3836,40.46,-0.2504
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1,4.2,0.07,,,,403.15,1,5,6,113.6058,29.95,3.9427
CCCCC(CC)COC(=O)CCCCC(=O)OCc1ccccc1,5.62,,,,,348.23,0,4,13,98.971,52.6,5.0498
Oc1cc(Cl)ccc1Cl,3.06,,,,,161.96,1,1,0,38.1268,20.23,2.699
O=C1Oc2ccccc2C(=O)C1C1CCCc2ccccc21,2.94,,,,,292.11,0,3,1,82.0185,43.37,3.5246
CC1CCCCC1=O,1.46201,,,,,112.09,0,1,0,32.639,17.07,1.7656
COc1cc2c(cc1N)oc1ccccc12,2.58,,,,,213.08,1,3,1,64.6844,48.39,3.1768
S=c1[nH]c2ccccc2[nH]1,1.66,0.4,0,,,150.03,2,1,0,43.4834,31.58,2.22549
Nc1ccc(C(=O)Nc2ccccc2N)cc1,2.3,,,,,227.11,3,3,2,69.662,81.14,2.1033
OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1,1.89,0.009,,,,504.32,4,12,12,140.0252,145.44,-0.0176
Cc1nn(-c2ccccc2)c(N)c1-c1ccccc1,3.53,,32.36,82.333548,,249.13,1,3,2,78.1494,43.84,3.42992
COCC(=O)Nc1cc(Sc2ccccc2)ccc1N=C(NC(=O)OC)NC(=O)OC,1.41,,,,,446.13,3,8,6,115.6891,127.35,3.1222
CCCCC(O)c1ccccc1,2.83,,,,,164.12,1,1,4,50.9268,20.23,2.9102
CCC=CCCCCCCC=O,4.03502,,,,,168.15,0,1,8,53.197,17.07,3.4921
CC1=CC(=O)c2ccccc2C1=O,2.2,,,,,172.05,0,2,0,48.86,34.14,2.0119
CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,2.44,0.15,8,20.3544,,299.08,1,3,1,85.7541,50.46,2.9507
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(OC(=O)CCC3CCCC3)CCC12,6.11,0.02,,,,412.3,0,3,4,117.782,43.37,6.4005
COC1=C(OC)C(=O)C(CCCCCCCCCCO)=C(C)C1=O,3.95,,,,,338.21,1,5,12,92.3968,72.83,3.4623
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,3.36,0.0329,12.7,32.31261,,302.22,1,2,0,87.3338,37.3,4.2693
NC(Cc1ccc(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,3.7,,,,,650.79,3,4,5,112.089,92.78,3.9527
Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,1,1,4.1,10.43163,,231.14,0,4,2,70.074,30.17,1.55042
Cc1ccc2cc(C)ccc2c1,4.31,,,,,156.09,0,0,0,53.422,0,3.45664
CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,2.69,0.1177,2.768,7.0426224,,248.08,2,4,2,70.6808,77.82,2.5238
CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,3.28,0.00517,2,5.0886,,313.13,2,4,6,88.5016,77.84,3.1676
CCCCCCCCCCCCCCCCOP(=O)([O-])OCC[N+](C)(C)C,5.82,0.03,,,,407.32,0,4,20,112.7219,58.59,5.6755
Oc1cccc(-c2ccccc2)c1,3.23,,,,,170.07,1,1,1,53.5428,20.23,3.0592
Cc1c2ccccc2c(C)c2c1ccc1ccccc12,5.8,,3.226,8.2079118,,256.13,0,0,0,88.434,0,5.76304
CCNC(=O)NC(=O)C(C#N)=NOC,0.59,0.437,32.8,83.45304,,198.08,2,5,3,47.2724,103.58,-0.64192
CCc1cccc(CC)c1N,2.74,0.08962,16.13,41.039559,,149.12,1,1,2,49.6104,26.02,2.3936
O=C1C(CCS(=O)c2ccccc2)C(=O)N(c2ccccc2)N1c1ccccc1,2.3,0.017,,,,404.12,0,3,6,113.6804,57.69,3.7955
CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1,3.45,,,,,301.17,3,4,7,87.0633,61.72,2.8712
COc1cc2c3cc1Oc1cc(ccc1O)CC1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C,5.98,0.58,,,2.435469404,609.3,2,7,2,172.253,80.62,6.701
NC(=O)CC(N)C(=O)O,-3.82,,,,,132.05,3,3,3,29.4226,106.41,-1.7263
COc1cc(C=C2CCCC(=Cc3ccc(O)c(OC)c3)C2=O)ccc1O,3.49,,,,,366.15,2,5,4,104.1296,75.99,4.335
CC(C)CCCC(C)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,8.26,,,,,386.35,1,1,5,119.0528,20.23,7.3887
c1ccc2nc(N3CCNCC3)ccc2c1,2.04,,,,,213.13,1,3,1,66.8257,28.16,1.6444
CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,3.23,0.05,8.567,21.7970181,17.9507992,326.13,1,4,0,96.4437,30.87,3.7227
CCc1ccccc1N,1.74,,,,,121.09,1,1,1,40.2324,26.02,1.8312
CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,4.1,3.71E-08,427,1086.4161,,344.24,0,3,2,96.881,43.37,4.8401
Cc1ccc([N+](=O)[O-])c(N)c1,1.47,,,,,152.06,1,3,1,42.2458,69.16,1.48542
CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,3.87,0.02311,33.7,85.74291,,314.22,0,2,1,90.881,34.14,4.7235
O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,3.9,0.082,19.08,48.545244,,425.16,2,5,5,119.4554,78.82,3.3532
Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,4.75,,,,,661.85,2,3,4,136.591,73.12,7.1244
Cc1nnc2n1-c1sc(Br)cc1C(c1ccccc1Cl)=NC2,2.79,0.092,,,8.355614973,391.95,0,5,1,92.468,43.07,4.40412
O=C(O)C(Cc1cc(I)c(O)c(I)c1)c1ccccc1,3.67,,,,,493.89,2,2,4,94.0636,57.53,4.0123
N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1,1.82,0.025,,,,248.08,1,5,2,67.5597,91.14,1.80038
CC(=O)c1ccccc1[N+](=O)[O-],1.28,,,,,165.04,0,3,2,43.1009,60.21,1.7974
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,4.52,,49.8,126.70614,,422.23,1,6,16,108.4836,106.97,4.1521
Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1,0.19,0.175,0,,,278.08,2,5,3,73.1689,97.97,1.47644
N=C(N)NS(=O)(=O)c1ccc(N)cc1,-1.22,,,,,214.05,4,4,2,53.09,122.06,-0.55943
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1,3.21,0.13,,,,285.1,1,3,7,72.7421,74.68,2.1955
N#CCN(CC#N)CCN(CC#N)CC#N,-0.71,,,,,216.11,0,6,7,55.332,101.64,-0.31528
CN1CC(=O)N=C1NC(=O)Nc1cccc(Cl)c1,0.65,,,,,266.06,2,3,1,68.6784,73.8,1.2895
O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1,3.41,,,,,397.16,1,4,6,111.7982,41.03,5.13799
COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C,2.61,,,,,301.13,0,4,4,82.9115,59.75,3.10474
C#CC1(O)CCC2C3CCc4cc(O)ccc4C3CCC21C,3.67,0.014,0,,262.3175182,296.18,2,2,0,86.5066,40.46,3.6126
Cc1cccc(C)c1O,2.36,0.2086,20.52,52.209036,,122.07,1,1,0,37.5808,20.23,2.00904
Oc1cccc(Cl)c1Cl,2.84,,,,,161.96,1,1,0,38.1268,20.23,2.699
Nc1ccc(C(=O)OCCCOC(=O)c2ccc(N)cc2)cc1,3.1,,,,,314.13,2,6,6,86.8908,104.64,2.2549
O=C1CCO1,-0.72,,,,,72.02,0,2,0,15.576,26.3,-0.0667
O=C(O)CCCCCCNC1c2ccccc2CCc2ccccc21,3.37,,,,,337.2,2,2,8,100.8585,49.33,4.4993
CCCC(C)C1(CC)C(=O)N(C)C(=O)N=C1O,2.45,,,,,240.15,1,2,4,65.0258,69.97,2.3675
CC(O)CO,-0.92,,,,,76.05,2,2,1,18.7666,40.46,-0.6405
Cc1ccc2c(C)cccc2c1,3.92,,,,,156.09,0,0,0,53.422,0,3.45664
CCCC(C)(COC(N)=O)COC(N)=O,0.7,1,,,,218.13,2,4,6,54.0858,104.64,0.9834
CCCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,3.79,,,,,446.27,2,6,6,118.5406,100.9,3.5227
O=c1cc(C(F)(F)F)c2ccc(O)cc2o1,2.12,,42.89,109.125027,,230.02,1,3,0,49.1508,50.44,2.5174
OCC1OC(OC2(CO)OC(CO)C(O)C2O)C(O)C(O)C1O,-3.7,,,,,342.12,8,11,5,68.6414,189.53,-5.3956
CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,1.37,0.64,1.64,4.172652,,275.16,1,4,1,78.3157,44.81,1.7739
CC(C)(C)NCC(O)COc1ccc(NC(=O)NC2CCCCC2)cc1,3.74,0.39,,,5.715473872,363.25,4,4,7,104.7269,82.62,3.2686
CC(O)C(=O)[O-].CC(O)C(=O)[O-].O.O.O.O.O.[Ca+2],-1.43378,,,,,308.06,2,6,2,57.1986,278.22,-8.2701
CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1.O=C(O)C=CC(=O)O,0.663731,,,,,455.21,5,5,6,123.6068,142.96,1.6365
CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,2.07,0.39,0,,,226.13,2,3,4,58.4774,75.27,1.185
OCC1OC(n2cnc3c(=S)nc[nH]c32)C(O)C1O,-0.99,,,,,284.06,4,8,2,65.7221,116.42,-0.89961
CCOC(=O)C1(c2ccccc2)CCN(C)CC1,2.72,0.42,,,5.307225738,247.16,0,3,3,71.484,29.54,2.2131
CC(=O)OC(C(=O)c1ccccc1)c1ccccc1,3.04,,,,,254.09,0,3,4,71.7215,43.37,3.1737
Cc1ccc2ccccc2c1C,4.3115,,,,,156.09,0,0,0,53.422,0,3.45664
CC1CN1P(=O)(N1CC1C)N1CC1C,0.84,,,,,215.12,0,1,3,56.1105,26.1,1.2068
Nc1c(N=Nc2ccc(-c3ccc(N=Nc4cc(S(=O)(=O)[O-])c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)[O-])c2ccccc12.[Na+].[Na+],3.14,,,,,696.08,2,12,7,172.8772,215.88,1.4714
CC(=O)Oc1cc(C)c(OC(C)=O)c2ccccc12,3.23,,,,,258.09,0,4,2,71.303,52.6,2.99882
Brc1cc2ccccc2c2ccccc12,5.01,,,,,255.99,0,0,0,69.154,0,4.7555
CCC1(c2ccccc2)C(=O)N=C(O)NC1=O,1.05,0.247,0,,,232.08,2,2,2,61.6245,78.76,0.9048
C=CCN1CCC23c4c5ccc(O)c4OC2C(O)C=CC3C1C5,1.86,,,,,311.15,2,4,2,86.7166,52.93,1.7543
O=C(O)Cc1ccc(-c2ccccc2)cc1,3.21,,,,,212.08,1,1,3,63.2178,37.3,2.9807
CCOc1ccc2nc3ccc(=O)cc-3oc2c1,2.14,,150,381.645,,241.07,0,4,2,68.07,52.33,2.6915
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C=O)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1,4.05,0.4,,,1.921791444,824.4,3,12,8,220.5683,171.17,3.5175
CCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,8.43,,,,,442.34,0,3,9,129.2,43.37,7.5708
Cc1ccc(C)c2ccccc12,4.37,,,,,156.09,0,0,0,53.422,0,3.45664
CC(C)(O)C(Cl)(Cl)Cl,2.03,0.43,,,0.134893105,175.96,1,1,0,36.5878,20.23,2.1275
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1,3.7,0.008,,,,392.21,1,5,7,117.0968,45.17,3.4103
CN(C)N,-0.75,,,,,60.07,1,2,0,17.8744,29.26,-0.5783
CC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,2.62,,,,,411.2,1,6,7,118.6003,47.02,3.4919
CCCN(CCC)C(=O)C(CCC(=O)OCCCN1CCN(CCOC(=O)Cc2c(C)n(C(=O)c3ccc(Cl)cc3)c3ccc(OC)cc23)CC1)NC(=O)c1ccccc1,5.67,,,,,843.4,1,11,21,231.6187,139.72,6.16422
CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n(C2CCCC2)c1=O,0.99,0.15,,,126.8264122,447.24,2,9,5,128.6469,105.04,2.96582
O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)COC(=O)CCN1CC1,-0.7,,,,,427.23,1,10,16,105.5668,108.16,-1.2882
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Cr+3],-1.3,0.05,,,,240.94,1,7,5,29.2048,140.62,-5.2551
O=C(Nc1nc(-c2cc(Cl)cs2)c(N2CCN(C3CCCCC3)CC2)s1)c1cnc(N2CCC(C(=O)O)CC2)c(Cl)c1,4.17,0.04,,,15.49030172,648.15,2,9,7,170.869,101.9,6.5814
CC(O)COC(C)(C)C,1.23,,,,,132.12,1,2,2,37.3858,29.46,1.1823
COP(=S)(OC)Oc1c(Cl)cc(C)cc1Cl,4.56,,,,,299.95,0,4,4,70.13,27.69,4.19792
CN(CC(=O)O)C(=N)N,-0.541027,,,,,131.07,3,2,2,32.1799,90.41,-1.10373
CCOC(=O)c1ccc(OC(=O)CCCCCNC(=N)N)cc1,0.76,,,,,321.17,3,5,9,86.4183,114.5,1.81217
N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1,-0.21,0.235,3.23,8.218089,,287.14,3,3,2,93.7375,75.89,3.79867
COc1ccc(C(Cl)=C(c2ccc(OC)cc2)c2ccc(OC)cc2)cc1,5.73,7.84E-07,0,,,380.12,0,3,6,110.751,27.69,5.8678
NC(=O)C1CO1,-0.53,0.98,,,,87.03,1,2,1,18.9344,55.62,-1.1295
CN(CCCCCCCCCCN(C)C(=O)Oc1ccccc1[N+](C)(C)C)C(=O)Oc1ccccc1[N+](C)(C)C,7.2,,,,,556.4,0,4,15,166.26,59.08,6.7622
C#Cc1ccc(-c2ccccc2F)cc1,4.08,,,,,196.07,0,0,1,59.771,0,3.474
NC(CSSCC(N)C(=O)O)C(=O)O,-5.08,,,,,240.02,4,6,7,56.1384,126.64,-0.8084
COc1cc(CC(C)N)cc(OC)c1OC,1.21,,,,,225.14,1,4,5,63.4514,53.71,1.6021
NCCCCC(N)C(=O)O,-3.05,,,,,146.11,3,3,5,38.5166,89.34,-0.4727
OCC1(CO)COC(C(Cl)(Cl)Cl)OC1,1.21,,,,,263.97,2,4,2,52.5866,58.92,0.7005
CCc1ccc(C(=O)C(C)CN2CCCCC2)cc1,3.69,,,,,259.19,0,2,5,79.6055,20.31,3.5537
OCC(O)CO,-1.86,,,,,92.05,3,3,2,20.1784,60.69,-1.6681
CC(C)(C)c1ccccc1OP(=O)(Oc1ccccc1)Oc1ccccc1,5.71,,,,,382.13,0,4,6,107.5165,44.76,6.629
CC(C)(C)NCC(O)c1ccccc1Cl,1.68,,,,,227.11,2,2,3,64.1675,32.26,2.7615
O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,1.14,0.34,0.723,1.8395289,,322.01,3,5,6,72.5667,112.7,0.909
NC1=NC(=O)C(Br)C(c2ccccc2)=N1,0.33,,,,,264.99,1,3,1,62.3234,67.81,1.0941
CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,4.13,2.90E-07,31.7,80.65431,,362.01,0,6,6,90.396,57.9,4.43112
COCCc1ccc(OCC2CO2)cc1,2.51,,,,,208.11,0,3,6,57.257,30.99,1.6531
Nc1ncnc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(O)C1O,-1.33,,,,,507,7,14,8,95.4757,279.13,-1.629
CC12CCC3C(CCC4C(=O)C(=O)CCC43C)C1CCC2=O,3.09,,,,,302.19,0,3,0,82.131,51.21,3.3463
CC(=O)Oc1ccccc1C(N)=O,1.06,,,,,179.06,1,3,2,46.2689,69.39,0.7108
NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,1.04,,,,,1039.44,12,15,19,266.8519,405.32,-4.0347
CC(C)C(=O)C(C)C,1.86,,,,,114.1,0,1,2,34.683,17.07,1.8675
CCCCC=CCCCCO,3.64,,,,,156.15,1,1,7,49.6018,20.23,2.8954
CC=C(C)C(C)=O,1.08,,,,,98.07,0,1,1,30.112,17.07,1.5416
CCC(C)C(C)=O,1.51,,,,,100.09,0,1,2,30.136,17.07,1.6215
c1ccc2cc3c(ccc4ccccc43)cc2c1,5.6,0.01121,18.27,46.484361,,228.09,0,0,0,78.96,0,5.1462
COC(C)(C)CCO,0.73,,,,,118.1,1,2,3,32.7908,29.46,0.7938
CC(C)(C)C1N=NC(=O)N(N)C1=O,0.34,,,,,184.1,1,4,0,44.5284,88.12,0.6892
Cc1ccc2cc3c(ccc4ccccc43)c3c2c1CC3,6.42,,,,,268.13,0,0,0,91.105,0,5.55322
CC(=O)OCC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,3.08,,,,,372.23,0,4,3,101.84,60.44,4.2667
CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,3.34,,,,,312.11,1,4,4,72.9938,55.24,3.2671
CC1(C)CCCC2(C)C1CCC1(C)OC(=O)CC12,4.02,,,,,250.19,0,2,0,71.067,26.3,3.9346
NCC(=O)O,-3.2,,,,,75.03,2,2,1,16.6902,63.32,-0.9703
CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,3.83,0.04,6.65,16.919595,,291.03,0,6,7,71.2614,70.83,3.2711
CC(=O)C(C)C,0.84,,,,,86.07,0,1,1,25.519,17.07,1.2314
CCCC[N+](C)(CCCC)CCCC,2.57,,,,,200.24,0,0,9,65.5094,0,3.8333
CC[N+](CC)(CC)Cc1ccccc1,2.61,,,,,192.17,0,0,5,62.0294,0,3.0631
CCCC[Sn](CCCC)(CCCC)O[Sn](CCCC)(CCCC)CCCC,12,,,,,598.22,0,1,20,130.883,9.23,9.6946
CC=C(Cl)Cl,2.05,,,,,109.97,0,0,0,25.463,0,2.3253
C=C(C)CCl,2.13,,,,,90.02,0,0,1,25.534,0,1.8013
Cc1ccc(C(C)OC(=O)C2(C)CCC(C(=O)O)C2(C)C)cc1,4.4,,,,,318.18,1,3,4,87.9338,63.6,4.12632
NNC(N)=O,-1.61,,,,,75.04,3,2,0,16.9065,81.14,-1.4716
N#CC1(c2ccc(F)cc2)CCC(=O)CC1,2.65,,,,,217.09,0,2,1,57.166,40.86,2.73018
O=NN1CCNCC1,0.18,,,,,115.07,1,3,1,30.2377,44.7,-0.427
CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,5.07,2.03E-08,10.41,26.486163,,383.99,0,8,12,95.123,36.92,5.0053
C#CC1(O)CCC2C3C(C)CC4=C(CCC(=O)C4)C3CCC21C,3.07,0.04,,,,312.21,1,2,0,90.4928,37.3,3.8826
Cc1cccc(OP(=O)(Oc2cccc(C)c2)Oc2cccc(C)c2)c1,5.14,,,,,368.12,0,4,6,103.0275,44.76,6.25676
CN1C(=O)C(C)(C2=CCCCC2)C(=O)N=C1O,1.98,0.53,0,,2.665230669,236.12,1,2,1,62.4988,69.97,1.4057
CC(CCc1ccc2c(c1)OCO2)NCC(O)c1ccc(O)c(C(N)=O)c1,1.33,,,,,372.17,4,6,8,99.9352,114.04,1.8641
Cc1ccccc1-n1c(CF)nc2ccc(N)cc2c1=O,2.66,,,,,283.11,1,4,2,81.3014,60.91,2.74582
C[Si](C)(C)O[Si](O)(O)O,0.42,,,,,168.03,3,4,2,36.8414,69.92,-0.7496
CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2,4.07,,,,,341.15,0,2,4,98.417,12.47,5.0712
CC1=CCC(O)(C(C)C)CC1,3.26,,,,,154.14,1,1,1,47.3958,20.23,2.5037
CC12C(=O)OC(=O)C1(C)C1CCC2O1,0.24,,,,,196.07,0,4,0,45.208,52.6,0.6436
CCC(C)(C)CC,3.79,,,,,100.13,0,0,2,34.363,0,2.8326
ClC(Cl)(Cl)Cl,2.83,0.6105,4.281,10.8921483,,151.88,0,0,0,26.143,0,2.5529
Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1,3.37,0.01,,,,348.13,3,5,5,92.6879,100.19,2.52992
CN(C)CCOC(C)(c1ccccc1)c1ccccn1,3.61,,,,,270.17,0,3,6,81.639,25.36,2.9233
NCCCNCCCN,-0.29,,,,,131.14,3,3,6,40.2125,64.07,-0.7264
CC1OC(OC2C(CO)OC(OC3C(CO)OC(O)C(O)C3O)C(O)C2O)C(O)C(O)C1NC1C=C(CO)C(O)C(O)C1O,-3.68,,,,,645.25,14,19,9,137.7351,321.17,-8.5645
CCOC1=NC(=O)C(F)C=N1,-0.17,,,,,158.05,0,3,1,37.456,51.02,0.328
Cc1cc(C(C)(C)c2cc(C)c(O)c(C)c2)cc(C)c1O,3.93,,,,,284.18,2,2,2,87.2896,40.46,4.65738
CCCCC(=O)OCC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(NC(=O)C(F)(F)F)C(O)C(C)O2)C1)C(=O)c1c(OC)cccc1C3=O,2.66,,,,,723.21,5,13,10,165.1629,215.22,2.4622
CC(C)(C)CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,4.84,,,,,532.28,1,7,4,136.5438,99.13,4.4059
O=C1C=C2C=CC3CC2(O1)C1CCCCN31,1.66,,,,,217.11,0,3,0,58.796,29.54,1.405
CCOP(=S)(OCC)SCS(=O)(=O)C(C)(C)C,2.48,,,,,320.03,0,6,7,78.6678,52.6,3.1879
O=C([O-])c1ccc(Cl)cc1C(=O)O.[Na+],-1.45368,,,,,221.97,1,3,2,42.7418,77.43,-2.5943
CCC(CC)Nc1ccc(C)c(C)c1,3.63,,,,,191.17,1,1,4,63.9087,12.03,3.90394
OCC1OC(OC2(CCl)OC(CCl)C(O)C2O)C(O)C(O)C1Cl,-0.67,,,,,396.01,5,8,5,79.544,128.84,-1.6561
Cc1cn[nH]c1,0.07,,,,,82.05,1,1,0,23.3247,28.68,0.71812
COC(=O)C1C(C)=NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,3.82,0.084,402,1022.8086,815.0773196,479.21,0,8,9,130.8874,111.34,3.8913
CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,3.2,,43.3,110.16819,,332.95,0,5,6,70.7535,57.65,4.6017
COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,4.31,,24.1,61.31763,,320.89,0,5,4,68.198,40.58,3.9379
CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,1.57,0.01,,,,307.03,1,7,4,74.4726,111.43,2.2289
CS(=O)(=O)OCCCCOS(C)(=O)=O,-0.52,1,1.39,3.536577,0.942622951,246.02,0,6,7,50.8256,86.74,-0.281
CCCCOC(CC)OC(C)COC(O)CC,2.47,,,,,248.2,1,4,11,67.7358,47.92,2.6893
CNC(=O)Oc1ccccc1C(=O)Nc1ccccc1,3.59,,,,,270.1,2,3,3,75.9209,67.43,2.6571
CN1CCN(CCC=C2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,3.78,,,,,443.17,0,5,5,123.5128,43.86,3.4707
CC(C)OP(=O)(F)OC(C)C,1.17,,,,,184.07,0,3,4,41.1565,35.53,2.914
O=C(O)C(Cl)Br,1.18,,,,,171.89,1,1,1,26.2038,37.3,1.0308
CN1CCCCC1CCN1c2ccccc2Sc2ccc(S(C)=O)cc21,4.2,,,,,386.15,0,4,4,111.2314,23.55,4.9011
COc1cc(C=CC(N)=O)cc(OC)c1OC,1.22,,,,,237.1,1,4,5,64.3264,70.78,1.2109
C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,1.17,,,,,382.98,3,6,5,88.0794,118.36,0.9365
CN(CCCl)CCCl,0.91,,,,,155.03,0,1,4,38.937,3.24,1.3958
NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1,3.91,0.058,,,,362.09,2,5,5,92.7375,109.93,2.4247
C=CC(C)(C)C,1.82,,,,,84.09,0,0,0,29.652,0,2.2185
Cc1ccccc1C(=O)Nc1cccc(OC(C)C)c1,3.66,,,,,269.14,1,2,4,81.3382,38.33,4.03452
Cc1cccc(N=Nc2ccc(N(C)C)cc2)c1,3.57,,,,,239.14,0,3,3,76.124,27.96,4.47642
NC(=O)NC1N=C(O[Al])NC1=O.O.O,0.05,,,,,220.04,3,4,1,46.1514,168.81,-4.0827
CCCCC1CCCCC(=O)O1,3.08,,,,,170.13,0,2,3,47.873,26.3,2.6624
Nc1ncnc2c1ncn2Cc1c(F)cccc1Cl,2.46,,,,,277.05,1,5,2,70.2474,69.62,2.2493
COC1C(O)C(N)C(OC2OC(C(C)N)CCC2N)C(O)C1N(C)C(=O)CN,-1.14,,,,,405.26,6,10,6,100.7912,192.54,-3.5854
NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cc4cccs4)C3SC2)cc1,-0.59,,,,,458.07,2,7,7,110.2336,136.51,-1.2189
O=C(Nc1cccc(C2=NCCN2)c1)Nc1cccc(C2=NCCN2)c1,1.67,,,,,348.17,4,5,4,104.3388,89.91,2.0302
CCCCC=CC=CC=O,2.73,,,,,138.1,0,1,5,43.869,17.07,2.4879
ON=CC=NO,-1.07,,,,,88.03,2,4,1,20.557,65.18,-0.0936
CCCCCCCCCCCCCCCCCCCCCC(=O)Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1,5.34,,,,,565.41,4,8,23,158.1501,133.91,5.6152
CCC(C(=O)O)C1CCC(C)C(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)O1,3.95,,,,,750.49,4,10,12,198.6442,161.21,6.188
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCC(O)C(C)(C)O,5.94,,,,,416.33,3,3,6,124.0384,60.69,5.7047
NCCOC=CC(N)C(=O)O,-1.77,,,,,160.08,3,4,5,39.7576,98.57,-1.1127
CC=C(C)C(=O)OCCc1ccccc1,3.57,,,,,204.12,0,2,4,60.536,26.3,2.7385
CC1(O)CSC(C)(O)CS1,1.41,,,,,180.03,2,4,0,46.1636,40.46,0.8834
N=C(N)N[N+](=O)[O-],-0.89,,,,,104.03,3,3,1,22.0442,105.04,-1.33883
CC(C)=CCO,0.89,,,,,86.07,1,1,1,26.5168,20.23,0.9449
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,6.74,,,,,296.08,0,4,0,74.268,36.92,2.8736
CN=C=S,0.94,,,,,73,0,2,0,20.95,12.36,0.719
OCC1CO1,-0.95,,,,,74.04,1,2,1,16.8258,32.76,-0.6225
C=CCONC(CCC)=C1C(=O)CC(C)(C)C(C(=O)OC)=C1[O-].[Na+],2.92,,,,,345.16,1,6,7,83.6657,87.69,-1.4618
O=[N+]([O-])OCC(CO[N+](=O)[O-])O[N+](=O)[O-],1.62,0.4,,,,227,0,9,8,37.7602,157.11,-1.0201
CC(=O)Nc1ccc(C(=O)O)cc1,1.31,,,,,179.06,2,2,2,47.705,66.4,1.3432
CCN(CCCc1ccccc1)CCCc1ccccc1,5.32,,,,,281.21,0,1,9,91.64,3.24,4.5739
NC(=S)N=NCc1cccnc1,0.82,,,,,180.05,1,3,2,49.5824,63.63,1.2774
CC1=CC(=O)NS(=O)(=O)O1,0.12,,,,,162.99,1,4,0,31.9045,72.47,-0.7186
ClCCN(CCCl)CCCl,1.49,,,,,203,0,1,6,48.6,3.24,2.0048
CC[O-].CC[O-].CC[O-].[Al+3],-0.711631,,,,,162.08,0,3,0,37.377,69.18,-2.281
N#CC(C#N)N=Nc1cccc(Cl)c1,3.38,,,,,204.02,0,4,2,50.982,72.3,2.83946
CNc1ccc(O)cc1,1.42,,,,,123.07,2,2,1,37.6535,32.26,1.4339
CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC,8.71,,,,,806.74,0,6,47,242.734,78.9,16.4285
O=Cc1ccc([N+](=O)[O-])cc1,1.56,,,,,151.03,0,3,2,38.4839,60.21,1.4073
CCCCCCCCSC(=O)Oc1cc(Cl)nnc1-c1ccccc1,2.87,,,,,378.12,0,5,9,104.336,52.08,6.3895
O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1,0.99,,,,,210.02,3,3,3,47.3199,111.9,0.7812
COc1cc(C(=O)NCc2ccc(OCCN(C)C)cc2)cc(OC)c1OC,2.29,,,,,388.2,1,6,10,107.7592,69.26,2.5828
O=[N+]([O-])c1cccc(O)c1,2,,,,,139.03,1,3,1,34.7612,63.37,1.3004
CC(=O)N=c1sc(S(N)(=O)=O)nn1C,0.13,,,,,236,1,6,1,48.7022,107.41,-1.4238
O=C(O)Cc1ccc2c(c1)C(=O)c1ccccc1CO2,3.54,,,,,268.07,1,3,2,71.9883,63.6,2.4371
CC(=O)CC(c1ccccc1)C1C(=O)Oc2ccccc2C1O,3.01,0.023,,,,310.12,1,4,4,85.0078,63.6,3.0181
CC(=O)CCc1ccc2c(c1)OCO2,2.09,,,,,192.08,0,3,3,51.567,35.53,1.9369
Cc1ccc(O)c2ncccc12,2.37,,,,,159.07,1,2,0,48.1448,33.12,2.24882
CCC(=O)OC,0.83,,,,,88.05,0,2,1,22.307,26.3,0.5694
CCCCNC(=O)OCC#CI,2.09,0.719,486,1236.5298,,280.99,1,2,4,56.0547,38.33,1.9086
Nc1ccc(Cl)cc1Cl,2.78,,,,,160.98,1,1,0,40.8744,26.02,2.5756
CCCCCCCC[N+](C)(C)CCCCCCCC,5.32,,,,,270.32,0,0,14,88.5944,0,5.7838
COP(=S)(OC)Oc1ccc(SC)c(C)c1,4.09,,87.2,221.86296,,278.02,0,5,5,71.891,27.69,3.61302
NNC(=O)c1cccnc1,-0.37,,,,,137.06,2,3,1,35.8906,68.01,-0.3149
CSCCC(NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCNC(=O)OC(C)(C)C)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,2.1,,,,,767.33,8,9,20,203.1714,250.91,1.5202
O=C(O)COc1nc(Cl)c(Cl)cc1Cl,2.52,0.02237,0,,,254.93,1,3,3,52.3978,59.42,2.5052
c1cc(-c2ccncc2)ccn1,1.28,0.319,0,,,156.07,0,2,1,47.468,25.78,2.1436
COc1ccccc1OC(=O)Oc1ccccc1OC,2.74,,,,,274.08,0,5,4,72.64,53.99,3.2816
CCCCCCCCCCCCCCCC[N+](C)(C)CCN(Cc1ccc(OC)cc1)c1ncccn1,7.56,,,,,511.44,0,4,22,158.2304,38.25,8.0495
C=CC1(C)CC(OC(=O)CSCCN(CC)CC)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,4.24,,,,,493.32,1,6,9,139.7538,66.84,4.9679
O=C(Oc1ccccc1C(=O)O)c1ccccc1O,2.88,,,,,258.05,2,4,3,66.4666,83.83,2.3096
CC1=C(C)S(=O)(=O)CCS1(=O)=O,-0.17,0.937,,,,210,0,4,0,45.9476,68.28,0.081
O=Cc1ccccc1[N+](=O)[O-],1.74,,,,,151.03,0,3,2,38.4839,60.21,1.4073
CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,4.83,,26.74,68.034582,,380.21,0,5,9,107.62,42.01,5.2961
C=C(C)CN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],5.11,,3.026,7.6990518,,333.09,0,5,6,77.4538,89.52,3.9242
CC(C(O)c1ccccc1)N(C)C,1.7,,,,,179.13,1,2,3,54.5508,23.47,1.6701
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(COC(N)=O)CSC12)c1ccco1,0.34,0.36,,,2.374249249,424.07,3,9,7,97.4739,173.76,-0.536
O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,1.74,,17.38,44.219934,,312.18,0,2,1,87.755,40.62,2.5349
Cc1ccccc1CCl,3.2,,,,,140.04,0,0,1,40.736,0,2.73382
CCCn1cnc2c1c(=O)n(CCCCC(C)=O)c(=O)n2C,1.04,,,,,306.17,0,7,7,84.057,78.89,1.066
O=C(O)c1ccc2c(c1)C(=O)OC2=O,-0.59,,,,,192.01,1,4,1,43.1473,80.67,0.6954
CC(OCC1(c2ccccc2)CCC2(CCC(=O)N2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,3.45,0.002,,,40.12561061,500.19,2,3,5,116.2774,50.36,5.7295
O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34,5.06,,,,,247.06,0,2,1,76.8004,43.14,4.4922
Cc1cc(OI)c(C(C)C)cc1-c1cc(C(C)C)c(OI)cc1C,5.57,,,,,549.99,0,2,5,118.826,18.46,7.67484
O=C(O)c1ccncc1,0.32,,,,,123.03,1,2,1,31.1963,50.19,0.7798
CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1,2.9,0.1258,0,,,295.11,1,5,4,76.6008,60.17,2.9161
O=C(O)c1ccccc1[N+](=O)[O-],1.47,,,,,167.02,1,3,2,40.0557,80.44,1.293
NC(=O)c1ccccc1,0.64,,,,,121.05,1,1,1,34.9599,43.09,0.7855
CC(=O)c1ccccc1N,1.63,,,,,135.07,1,2,1,40.8589,43.09,1.4714
Cc1ncc([N+](=O)[O-])n1C,0.31,,,,,141.05,0,4,1,34.5994,60.96,0.63672
CCN(CC)N=O,0.48,,,,,102.08,0,2,3,28.716,32.67,1.0096
CC(C)(C)C(O)C(Oc1ccc(-c2ccccc2)cc1)n1cncn1,4.16,,,,,337.18,1,5,5,97.0268,60.17,3.9297
Clc1ccccc1CN1CCc2sccc2C1,4.2,0.02,56.23,143.065989,,263.05,0,2,2,73.589,3.24,3.9598
CCC(C(=O)O)C1OC(C(C)C(O)C(C)C(=O)C(CC)C2OC3(C=CC(O)C4(CCC(C)(C5CCC(O)(CC)C(C)O5)O4)O3)C(C)CC2C)C(C)CC1C,3.94,,,,,764.51,4,10,12,203.1912,161.21,6.434
CCC(Oc1ccccc1)C(=O)NC1C(=O)N2C1SC(C)(C)C2C(=O)O,2.65,,,,,378.12,2,5,6,96.8075,95.94,1.4757
Fc1cccc(Cl)c1CCl,3.69,,,,,177.98,0,0,1,40.967,0,3.2179
CC1(C)SC2C(N)C(=O)N2C1C(=O)O,-1.38,,,,,216.06,2,4,1,51.7032,83.63,-0.5394
CCC(C)c1cccc(C(C)CC)c1O,4.36,,,,,206.17,1,1,4,65.5188,20.23,4.4192
COC(=O)CC(=O)C(C)(C)C,1.44,,,,,158.09,0,3,2,41.095,43.37,1.1647
S=C=Nc1cccc2ccccc12,4.34,,,,,185.03,0,2,1,58.634,12.36,3.5741
CCC(OC(C)=O)C(CC(C)NC)(c1ccccc1)c1ccccc1,4.09,,,,,339.22,1,3,8,102.6477,38.33,4.3124
C=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,2.68,0.65,,,15.86206897,339.18,2,4,2,93.9306,52.93,2.5125
C=C1CCC2C(C)(CO)C(O)CCC2(C)C1CC=C1C(=O)OCC1O,2.2,,,,,350.21,3,5,3,93.5604,86.99,1.9626
CCCOc1cc(N)ccc1C(=O)OCCN(CC)CC,2.11,,,,,294.19,1,5,9,84.7109,64.79,2.5562
COc1cc(C)c(C=CC(C)=CC=CC(C)=CC(=O)O)c(C)c1C,6.4,,,,,326.19,1,2,6,100.5288,46.53,5.16706
CC(=O)OC(C)C(=O)OCC[N+](C)(C)C.CC(=O)OC(C)C(=O)OCC[N+](C)(C)C.O=S(=O)([O-])c1cccc2c(S(=O)(=O)[O-])cccc12,-0.87,,,,,722.24,0,14,12,170.0472,219.6,1.0228
Cc1ccc(OC(=O)CC(C)C)cc1,3.38,,,,,192.12,0,2,3,56.269,26.3,2.94652
CC(CC=O)CCc1ccccc1,2.81386,,,,,176.12,0,1,5,54.608,17.07,2.8443
CC(CCO)CCc1ccccc1,4.04,,,,,178.14,1,1,5,55.6298,20.23,2.6377
CN1C(=O)c2ccccc2C1=O,1.31,,,,,161.05,0,2,0,42.866,37.38,0.9124
O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(Cl)c1,4.26,,,,,424.17,4,5,11,110.9482,107.22,3.195
Cn1cnc2c(=O)nc(N)[nH]c21,-0.53,,,,,165.07,2,5,0,43.5421,89.59,-0.7612
O=C1CCCCCCCCCCC(=O)OCCO1,3.44,,,,,256.17,0,4,0,68.088,52.6,2.9874
CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC,3.98,,,,,397.19,0,6,9,113.79,59.04,5.1151
Nc1ccncc1N,-0.47,,,,,109.06,2,3,0,33.0618,64.93,0.246
CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,3.07,,12.59,32.032737,,265.09,2,4,4,73.1364,67.01,3.2433
CC(C)c1ccc2sc3ccccc3c(=O)c2c1,5.25,,,,,254.08,0,2,1,79.69,17.07,4.5381
C1CCc2nnnn2CC1,0.14,,,,,138.09,0,4,0,35.372,43.6,0.3995
O=C(OCC1CO1)C1CCCCC1C(=O)OCC1CO1,1.06,,,,,284.13,0,6,6,66.846,77.66,0.6768
Cc1cccc(OCCOc2cccc(C)c2)c1,4.2,,,,,242.13,0,2,5,73.348,18.46,3.76124
O=C(CCBr)N1CCN(C(=O)CCBr)CC1,0.42,,,,,353.96,0,2,4,69.982,40.62,1.2272
CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O.CNC1C(OC2C(OC3C(O)C(O)C(NC(=N)N)C(O)C3NC(=N)N)OC(C)C2(O)CO)OC(CO)C(O)C1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O,0.808753,,,,,1460.46,36,36,18,307.3736,892.98,-17.85512
O=C(CCCN1CC=C(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,3.49,,,,,379.17,1,4,6,107.8532,58.1,3.6784
C=CCOc1cc(Cl)ccc1C(=O)NCCN(CC)CC,2.75,,,,,310.14,1,3,9,87.2652,41.57,2.9764
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,5.26,0.01384,8.322,21.1736646,,372.24,0,2,4,122.9554,9.49,4.4596
CNCCc1ccccn1,0.68,,,,,136.1,1,2,3,41.8677,24.92,0.8435
NNC(=O)c1ccncc1,-0.7,1,1.11,2.824173,,137.06,2,3,1,35.8906,68.01,-0.3149
Cc1cc(-c2cc(C)c(N)c(C)c2)cc(C)c1N,3.64,,,,,240.16,2,2,1,79.6508,52.04,3.75168
CC(C)NCC(O)c1ccc2ccccc2c1,3,,,,,229.15,2,2,4,72.0465,32.26,2.8712
Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65,3.82,,,,,504.08,6,8,0,145.7308,155.52,5.08104
CCOC(=O)C(C1C(=O)Oc2ccccc2C1=O)C1C(=O)Oc2ccccc2C1=O,1.93,,,,,408.08,0,8,4,99.918,113.04,2.0019
O=S(=O)(O)c1cc(I)c(O)c2ncccc12,2.17,,,,,350.91,2,4,1,65.9394,87.49,1.7917
CCCCCCCCNC(C)C(O)c1ccc(SC(C)C)cc1,4.46,,,,,337.24,2,3,12,103.2355,32.26,5.5591
COC(=O)C(C)O,-0.41,,,,,104.05,1,3,1,23.6968,46.53,-0.4598
NC(=O)NS(=O)(=O)c1ccc(N)cc1,-0.51,,,,,215.04,3,4,2,50.7593,115.28,-0.3742
COCCCCC(=NOCCN)c1ccc(C(F)(F)F)cc1,1.86,0.2,,,,318.16,1,4,9,78.7144,56.84,3.2015
CC(=O)CCc1ccc(O)cc1,1.65,,29.1,74.03913,,164.08,1,2,3,47.1088,37.3,1.9138
O=C([O-])[O-].[Mg+2],0.25,0.7,,,,83.97,0,3,0,11.15,63.19,-2.8278
CC(=O)NO,-1.59,,,,,75.03,2,2,0,15.6032,49.33,-0.4883
Nc1nnnn1-c1ccccc1,0.69,,,,,161.07,1,5,1,43.5664,69.62,0.2445
CCOP(=O)(CC)Oc1ccc([N+](=O)[O-])cc1,2.15,,,,,259.06,0,5,6,63.4979,78.67,3.2231
O=C1OC(=O)c2cc([N+](=O)[O-])ccc21,-1.75,,,,,193,0,5,1,42.8424,86.51,0.9054
CN1C(C)(C)CCCC1(C)C,3.19,,,,,155.17,0,1,0,49.772,3.24,2.6593
CC[Hg]Sc1ccccc1C(=O)[O-].[Na+],4.91,0.03,,,,405.99,0,3,4,47.1105,40.13,-1.4181
COc1cccc2sc(N)nc12,1.59,,,,,180.04,1,4,1,50.5844,48.14,1.8871
COc1ccccc1N1CCNCC1,1.67,,,,,192.13,1,3,2,58.0767,24.5,1.1048
Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,-0.05,0.75,0,,,440.16,6,10,9,113.4813,219.33,0.2441
CC1C2CCC3C4CC=C5CC(N(C)C)CCC5(C)C4CCC32CN1C,5.84,,,,,356.32,0,2,1,109.086,6.48,4.8096
CCCCOC(=O)CC#N,0.31,,,,,141.08,0,3,4,36.097,50.09,1.24338
CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl,4.59,0.00394,617,1569.8331,,333.89,0,4,6,68.553,27.69,4.2356
CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,3.74,,,,,369.19,2,4,10,106.9696,77.84,4.728
C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(C)C(C)C)CC(O)CC1O,8.16,,,,,412.33,2,2,5,127.0316,40.46,6.6118
O=S(=O)(c1ccc2c(c1)CCCN2)N1CCCC2CCCCC21,3.99391,,,,,334.17,1,3,2,92.1245,49.41,3.388
CCN(CC)Cc1nccn1-c1ccc([N+](=O)[O-])cc1C(=O)c1ccccc1Cl,3.84,,,,,412.13,0,6,8,111.7279,81.27,4.5067
COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,3.88,,,,,479.21,0,8,9,130.8874,111.34,3.8913
N#CC(Cl)(Cl)Cl,2.09,,,,,142.91,0,1,0,25.903,23.79,1.88018
Cn1c(=O)c2c(ncn2CCOC(=O)C(C)(C)Oc2ccc(Cl)cc2)n(C)c1=O,2.89,,,,,420.12,0,9,6,107.333,97.35,1.4879
CCCCCCCCCCCCCCCCI,9.09,,,,,352.16,0,0,14,89.199,0,6.9027
CCCCCCCCCCCCCCCC,8.08,,,,,226.27,0,0,13,75.986,0,6.4876
CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,4.98,,,,,234.2,0,1,1,71.844,17.07,4.5183
CCCCCCCCCCCCCC(=O)O,6.11,,,,,228.21,1,1,12,68.7138,37.3,4.7721
CCCCCCCCCCCCCCCCCCOCC(O)CO,7.62,,,,,344.33,2,3,20,103.4576,49.69,5.6177
CCCCC(CC)COC(=O)c1ccccc1,4.35,,,,,234.16,0,2,7,70.0305,26.3,4.0598
CCCCSCCCC,4.81,,,,,146.11,0,1,6,47.141,0,3.3198
CCCCCCCCCCCCCCCC(=O)NCCO,4.54,,,,,299.28,2,2,16,90.4075,49.33,4.5762
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1I,-0.96,,,,,353.97,3,6,2,65.6593,104.55,-1.2181
CCCCON=O,1.45,,,,,103.06,0,3,4,26.655,38.66,1.4845
CC(C)CCOCCC(C)C,4.25,,,,,158.17,0,1,6,49.729,9.23,3.0952
CC(C)C(=O)Nc1cccc(C2CN3CCSC3=N2)c1,2.33,,,,,289.12,1,4,3,84.1167,44.7,2.7406
Cc1c(N)cccc1C(F)(F)F,2.49,,,,,175.06,1,1,0,40.5934,26.02,2.59602
CC(C)CCCC(C)N,2.47,,,,,129.15,1,1,4,42.3384,26.02,2.1599
COc1ccc(NC(=O)CC(C)=O)cc1,1.23,,,,,207.09,1,3,4,56.9217,55.4,1.6128
O=C(CBr)OCc1ccccc1,2.49,,,,,227.98,0,2,3,50.032,26.3,2.1247
Cc1cccc(C(=O)O)c1[N+](=O)[O-],1.86,,,,,181.04,1,3,2,44.7927,80.44,1.60142
O=C1N=CC(Cl)=CC1Cl,1.38194,,,,,162.96,0,1,0,37.076,29.43,1.3275
Brc1ccc(Oc2ccc(Br)cc2Br)c(Br)c1,6.81,,,,,481.72,0,1,2,83.758,9.23,6.5289
CC(C)(C(=O)c1cccnc1)c1cccnc1,2.54,,,,,226.11,0,3,3,65.8305,42.85,2.6371
CC(CC=O)CC(C)(C)C,3.29,,,,,142.14,0,1,3,43.917,17.07,2.6477
CCOC(=O)C=C(C)C=CC=C(C)C=Cc1c(C)cc(OC)c(C)c1C,6.18,,,,,354.22,0,3,7,109.526,35.53,5.64556
CCCCCC(C)O,2.31,,,,,116.12,1,1,4,35.8228,20.23,1.9475
CCc1cccc2cc(C(O)CNC(C)(C)C)oc12,3.5,0.176,15.8,40.19994,,261.17,2,3,4,78.3075,45.4,3.4167
NS(=O)(=O)c1cc(C(=O)O)c(NCc2ccco2)cc1Cl,2.03,0.012,0,,50.17452007,330.01,3,5,5,75.8192,122.63,1.8907
CC(N)CCCC(C)(C)O,0.65,,,,,145.15,2,2,4,43.7982,46.25,1.2748
CCN(CC)CCNC(C(=O)OCCC(C)C)c1ccccc1,4.16,,,,,320.25,1,4,11,95.3877,41.57,3.2484
C1=CCC=C1,2.39,,,,,66.05,0,0,0,22.897,0,1.5025
ClCOCCl,0.84,,,,,113.96,0,1,2,22.525,9.23,1.3956
Cc1c(O)cc2c(c1C)OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2,9.4,,,,,416.37,1,2,12,129.6538,29.46,8.53184
N#CCCCl,0.18,,,,,89,0,1,1,20.95,23.79,1.13888
CC(C)CON=O,1.45,,,,,103.06,0,3,3,26.585,38.66,1.3404
Cc1cc(N)c2cc(NC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,4.34,,,,,372.17,4,5,2,114.4262,118.95,4.20824
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(C(F)(F)F)c1,3.32,,,,,310.11,3,3,3,73.5819,58.28,3.3625
CC(C)NCC(O)c1ccc(N)c(C#N)c1,-0.04,,,,,219.14,3,4,4,63.6679,82.07,1.17188
O=C1CCCCO1,-0.35,,,,,100.05,0,2,0,24.81,26.3,0.7135
CC(=O)OC(C)OC(C)=O,0.64,,,,,146.06,0,4,2,32.994,52.6,0.4586
Cc1nc(N)nc(N)n1,-0.26,,,,,125.07,2,5,0,33.3888,90.71,-0.65558
CC(C)OB(OC(C)C)OC(C)C,2.74,,,,,188.16,0,3,6,54.417,27.69,2.2463
CC1CCCCCCCCCCCCC(=O)C1,6.16003,,,,,238.23,0,1,0,74.192,17.07,5.2765
COc1ccc2c(c1)c1c3n2CCN(C)C3=NCC1,1.63,,,,,255.14,0,4,1,76.228,29.76,1.898
C1COC(NC(C2CC2)C2CC2)=N1,0.65,0.9,,,,180.13,1,3,3,50.6257,33.62,1.1508
CCC(=O)CC(C)CC,2.41,,,,,128.12,0,1,4,39.37,17.07,2.4017
O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O=S(=O)(O[Al])OCC1OC(OC2(COS(=O)(=O)O[Al])OC(COS(=O)(=O)O[Al])C(OS(=O)(=O)O[Al])C2OS(=O)(=O)O[Al])C(OS(=O)(=O)O[Al])C(OS(=O)(=O)O[Al])C1OS(=O)(=O)O[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al].[Al],-8.46,,,,,1981.75,0,35,29,347.315,1456.49,-39.8788
CCOC(=O)NC(O)C(Cl)(Cl)Cl,1.84,,,,,234.96,2,3,2,46.4545,58.56,1.4211
Clc1cccc(Cl)c1,3.53,,200,508.86,,145.97,0,0,0,36.462,0,2.9934
O=C1C=CC(=O)N1,-0.29,,,,,97.02,1,2,0,22.2897,46.17,-0.801
NC(=S)NC(N)=S,-0.3,,,,,134.99,3,2,0,36.7065,64.07,-0.9368
CC(C)=CC(=O)O,0.9,,,,,100.05,1,1,1,27.0668,37.3,1.0372
CCOC(=O)Cl,0.08,,,,,108,0,2,1,22.875,26.3,1.3817
CCCCCCCCCCCC[n+]1ccc2ccccc2c1,6.91,,,,,298.25,0,0,11,95.987,3.88,6.0482
C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C,2.75,,,,,258.3,0,0,11,82.7348,0,3.5196
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O1,4.91,,,,,222.06,0,3,0,55.701,27.69,2.1552
C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,8.03,,0,,,370.09,0,5,0,92.835,46.15,3.592
CC(=O)OC(C)(C)C,1.76,,,,,116.08,0,2,0,31.519,26.3,1.348
CC(C)CC(C)(C)C,3.85,,,,,114.14,0,0,1,38.91,0,3.0786
O=C(c1ccccc1)C1CCC1,2.77,,,,,160.09,0,1,2,48.1135,17.07,2.6694
CCOC(=O)CC(C)O,0.34,,,,,132.08,1,3,3,32.9308,46.53,0.3204
OCCBr,0.23,,,,,123.95,1,1,1,20.8798,20.23,0.3736
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3C(=C)CC21CC,3.16,0.02,,,27.14312689,324.21,1,2,1,95.0158,37.3,4.0487
Oc1ccc(I)cc1,2.91,,,,,219.94,1,1,0,40.8238,20.23,1.9968
N#CSc1ccc(N)c([N+](=O)[O-])c1,0.53,,,,,195.01,1,5,2,48.9788,92.95,1.75018
CCCS(=O)c1ccc2[nH]c(NC(=O)OC)nc2c1,1.27,,,,,281.08,2,4,4,73.6878,84.08,2.2588
C#CC1(O)CCC2C3CCC4=CCCCC4C3C(=C)CC21CC,5.02,0.03,,,25.62388592,310.23,1,1,1,94.6258,20.23,4.8697
O=[N+]([O-])c1ccc2[nH]ncc2c1,2.03,,,,,163.04,1,3,1,42.7481,71.82,1.4711
CCCCCOC(=O)CCC,3.28,,,,,158.13,0,2,6,45.392,26.3,2.5199
CCCCCOC(=O)CCCCC,4.24,,,,,186.16,0,2,8,54.626,26.3,3.3001
NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1,0.8,,,,,367.04,3,5,4,88.9079,112.73,0.6213
CCOC(=O)CCC(C)=O,0.51,,,,,144.08,0,3,4,36.548,43.37,0.9187
CCCCC(CC)COCCCN,3.53,,,,,187.19,1,2,9,57.7964,35.25,2.5682
CC(=O)Nc1ccc2c(c1)Cc1ccccc1-2,2.9,,,,,223.1,1,1,1,68.9877,29.1,3.2162
CCC1(C)NC(=O)NC1=O,-0.03,,,,,142.07,2,2,1,35.3704,58.2,-0.0055
CCCCC=CCCCCCCCCCC=O,6.73,,,,,238.23,0,1,13,76.282,17.07,5.4426
CCCCCCCCOC(=O)c1ccccc1C(=O)O,4.17538,,,,,278.15,1,3,9,77.0598,63.6,3.9021
CC(C)=CCCC(C)=CC=O,3,,,,,152.12,0,1,4,48.486,17.07,2.878
Nc1nc(N)c(N)c(N)n1,-0.69,,,,,140.08,4,6,0,39.6816,129.86,-1.1946
N=C(N)N=NC1C=CC(N=NC(N)=S)C=C1,1.23,,,,,237.08,3,4,2,64.2675,125.33,0.89107
CN(C)CCc1ccc(O)cc1,1.85,,,,,165.12,1,2,3,50.3648,23.47,1.4963
OCC1OC(n2cnc3c2N=CNCC3O)CC1O,-1.4,0.96,,,0.661555274,268.12,4,8,2,64.9611,112.13,-1.1798
COc1ccc(C=CC(=O)Nc2ccccc2C(=O)O)cc1OC,2.65,,,,,327.11,2,4,6,90.611,84.86,3.0539
CC(C)CCCCCCOC(=O)c1ccc(C(=O)OCCCCCCC(C)C)c(C(=O)OCCCCCCC(C)C)c1,10.88,,,,,588.44,0,6,24,171.0585,78.9,9.9765
CC(C)Cc1ccccc1,4.44,,,,,134.11,0,0,2,44.984,0,2.8851
Cl.Clc1ccccc1CN1CCc2sccc2C1,0.565565,,,,,299.03,0,2,2,80.837,3.24,4.3816
N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1,0,,,,,310.99,4,5,2,68.698,156.59,0.25788
C(=NC1CCCCC1)=NC1CCCCC1,3.99,,,,,206.18,0,2,2,63.609,24.72,3.8257
c1ccc(CSCc2ccccc2)cc1,4.23,,,,,214.08,0,1,4,67.883,0,4.12
CCCCCCCCCCCC[N+](C)(C)CCOc1ccccc1,5.75,,,,,334.31,0,1,15,105.6234,9.23,6.0627
COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,4.27,0.0103,9.35,23.789205,12.06824178,357.08,1,4,4,95.7473,68.53,3.92732
NC(=O)c1ccc[n+](C2OC(COP(=O)([O-])OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)c1,-0.07,,,,,663.11,7,18,11,137.1583,321.09,-3.6479
Nc1ccc(N=Nc2ccc(N)cc2)cc1,2.41,,,,,212.11,2,4,2,65.8848,76.76,3.2664
CCCCCCCC(=O)OCC(COC(=O)CCCCCCC)OC(=O)CCCCCCC,6.47,,,,,470.36,0,6,23,131.926,78.9,7.0661
O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,3.04,,,,,312.07,1,3,4,85.3498,55.12,3.8198
CC(=O)Nc1cccc(C)c1,1.67,,,,,149.08,1,1,1,45.4827,29.1,1.95342
CCOC(=O)N1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,3.10845,,,,,323.1,1,4,2,84.4347,67.33,2.7764
CCOC(=O)N1CCC(Nc2ccc(Cl)cc2N)CC1,2.12,,,,,297.12,2,4,3,81.1041,67.59,2.955
O=c1[nH]c2cc(Cl)ccc2n1C1CCNCC1,2.09,,,,,251.08,2,3,1,68.7094,49.82,1.9075
c1ccc(-n2cnnn2)cc1,1.09,,,,,146.06,0,4,1,39.154,43.6,0.6623
OCCN1CCN(CCC=C2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,4.51,0.01,,,179.8425367,434.16,1,4,5,113.6708,26.71,4.6017
CC(=O)NC(Cc1ccc(O)cc1)C(=O)O,1.32,,,,,223.08,3,3,4,57.0513,86.63,0.524
Nc1ncnc(Nc2ccccc2)n1,1.71,,,,,187.09,2,5,2,53.9641,76.72,1.1974
COC(=O)Nc1nc2cc(S(=O)c3ccccc3)ccc2[nH]1,1.84,,,,,315.07,2,4,3,83.2378,84.08,2.9079
CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12,4.84,0.001,,,,273.06,2,1,2,76.8655,53.09,4.1626
O=C(Nc1ccccc1)OCC(CN1CCCCC1)OC(=O)Nc1ccccc1,3.69,,,,,397.2,2,5,7,112.0374,79.9,4.3383
c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12,6.72,,,,,278.11,0,0,0,96.466,0,6.2994
CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)N1C,2.6,,,,,291.18,1,4,3,81.8198,49.77,2.5245
COc1cccc(N)c1,0.93,,,,,123.07,1,2,1,37.4064,35.25,1.2774
CC(C)(C)NCC(O)COc1ccccc1OCC1CCCO1,2.97,,,,,323.21,2,5,8,90.1685,59.95,2.3722
CCCCc1ccc(C(=O)O)nc1,1.75,,,,,179.09,1,2,4,49.8083,50.19,2.1224
CC(C)c1ccc(CO)cc1,2.52,,,,,150.1,1,1,2,46.4538,20.23,2.3023
CC12CCCCCC(Cc3ccc(O)cc31)C2N,3.39,0.08,,,,245.18,2,2,0,73.7132,46.25,3.1136
CCCCOc1ccc(C(=O)CCN2CCCCC2)cc1,3.83,,,,,289.2,0,3,8,86.0835,29.54,3.9242
CCc1cc(C(N)=S)ccn1,0.9,,,,,166.06,1,2,2,49.5024,38.91,1.2782
Nc1cc(N)cc(C(=O)O)c1,-0.09,,,,,152.06,3,3,1,42.2261,89.34,0.5492
O=C(O)c1cccc(Cl)c1,2.68,,,,,156,1,1,1,38.4113,37.3,2.0382
CC(C)(C)c1nnc(NS(=O)(=O)c2ccc(N)cc2)s1,2.18,,,,,312.07,2,6,3,80.2719,97.97,2.2186
O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1,2.19,,,,,272.09,2,4,4,73.1918,97.16,2.3115
COc1ccc(Cc2cnc(N)nc2N)cc1OC,0.97,,,,,260.13,2,6,4,73.2088,96.28,1.249
Nc1ccccc1Nc1ccccc1,2.97,,,,,184.1,2,2,2,60.5791,38.05,3.0124
O=C1CCCCC1CN1CCCCC1,2.17,,,,,195.16,0,2,2,57.256,20.31,2.2316
CC[N+](C)(CC)CCOC(=O)C1c2ccccc2Oc2ccccc21,3.13,,,,,340.19,0,3,6,97.8934,35.53,3.9538
Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,2.13,0.002637,0,,,198.03,1,5,2,46.1526,106.51,1.51702
OCCc1ccncc1,0.1,,,,,123.07,1,2,2,35.0268,33.12,0.6164
CC12CCC3C(CC=C4CC(O)CCC43C)C1CCC2=O,3.23,,,,,288.21,1,2,0,82.7168,37.3,3.8792
CC12CCC3C(CCC4CC(O)CCC43C)C1CCC2=O,3.69,,,,,290.22,1,2,0,82.7408,37.3,3.9591
COC(C)OC,0.39,,,,,90.07,0,2,2,23.48,18.46,0.6252
CNC(=S)NC,-0.24,,,,,104.04,2,1,0,30.7174,24.06,-0.2899
O=C(CCl)CCl,1.07,,,,,125.96,0,1,2,26.447,17.07,1.0331
CCC=CCCOC(=O)C(C)CC,3.99769,,,,,184.15,0,2,6,54.462,26.3,2.932
O=C1C=CC=CCC1=O,0.53,,,,,122.04,0,2,0,32.911,34.14,0.6407
CN1CSC(=S)N(C)C1,0.63,0.8914,12.42,31.600206,,162.03,0,3,0,45.449,6.48,0.7967
CCCCCCOc1ccccc1C(N)=O,3.38,,,,,221.14,1,2,7,64.5969,52.32,2.7446
CC(=O)OCC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C,2.5,,,,,416.22,2,6,3,109.1426,100.9,2.3744
Oc1ccccc1I,2.65185,,,,,219.94,1,1,0,40.8238,20.23,1.9968
CC12C=CC(=O)C=C1C(F)CC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,1.62,,,,,378.18,3,5,2,95.3274,94.83,1.5056
Cc1ncsc1CCCl,2.12,0.36,,,,161.01,0,2,2,41.275,12.89,2.23282
CCCCCCCCCCC(CO)CCCCCCCC,8.82,,,,,298.32,1,1,17,95.7958,20.23,6.8763
Oc1ccc2c(c1)OCO2,1.02,,,,,138.03,1,3,0,34.2298,38.69,1.1209
CC1CCCCN1CCCOC(=O)c1ccccc1,3.03,,,,,261.17,0,3,5,76.2275,29.54,3.1079
COCCCN,-0.06,,,,,89.08,1,2,3,25.5474,35.25,-0.0184
CCOC(=O)COc1ccc(Cl)cc1Cl,3.14,,,,,248,0,3,4,58.59,35.53,2.9353
S=c1[nH]c2cc(Cl)ccc2s1,2.83876,,,,,200.95,1,2,0,52.0197,15.79,3.61229
NNC(=O)OCc1ccccc1,0.42,,,,,166.07,2,3,2,43.9501,64.35,0.7865
CNC(=N)NCCCC(N)C(=O)O,-0.76,,,,,188.13,5,3,5,49.6343,111.23,-1.07773
NS(=O)(=O)O,-1.59,,,,,96.98,2,2,0,15.736,80.39,-1.2521
Nc1ccc(N=Nc2ccccc2)c(N)c1,2.76,,,,,212.11,2,4,2,65.8848,76.76,3.2664
CC(CNC1CCCCC1)OC(=O)c1ccccc1,2.44,,,,,261.17,1,3,5,76.1952,38.33,3.1542
CCC(C)(CN(C)C)OC(=O)c1ccccc1,3.67,,,,,235.16,0,3,5,69.1075,29.54,2.5737
COc1cc(Br)c(C[N+]2(CCOCCC3CCC4CC3C4(C)C)CCOCC2)cc1OC,5.23,,,,,510.22,0,4,10,130.1684,36.92,5.2923
CCCCCCCCS(=O)(=O)O,2.31,,,,,194.1,1,2,7,49.7916,54.37,2.2347
Cc1ncc(C[n+]2csc(CCOP(=O)(O)O)c2C)c(N)n1,0.85,,,,,345.08,3,6,6,81.2345,122.44,0.72474
N#CC(O)c1ccccc1,0.77,,,,,133.05,1,2,1,37.0148,44.02,1.24358
O=C(CCl)c1ccccc1,2.39,,,,,154.02,0,1,2,41.4925,17.07,2.1081
CC1(C)SC2C(N3C(=O)C(c4ccccc4)NC3(C)C)C(=O)N2C1C(=O)O,1.97,,,,,389.14,2,5,3,100.7595,89.95,1.4111
COc1ccc(-c2cc(=S)ss2)cc1,3.82,,,,,239.97,0,4,2,65.018,9.23,4.21469
COc1ccccc1OCC(O)COC(N)=O,0.61,0.52,,,9.314093925,241.1,2,5,6,60.0312,91.01,0.5302
Clc1ccc(C(c2ccccc2Cl)C(Cl)Cl)cc1,6.77,,,,,317.95,0,0,3,80.241,0,5.929
Cc1ccc(=O)n(-c2ccccc2)c1,1.94,0.42,,,3.228885894,185.08,0,2,1,56.776,22,2.14592
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,5.09,0.05,13.8,35.11134,,476.22,1,3,7,137.9978,43.78,5.088
CNCCC(Oc1ccccc1OC)c1ccccc1,3.28,,,,,271.16,1,3,7,81.3487,30.49,3.4248
O=c1ccc2cc(OC3OC(CO)C(O)C(O)C3O)c(O)cc2o1,-1.07,,,,,340.08,5,9,3,78.544,149.82,-1.3227
CC12CCC3c4ccc(O)cc4CCC3C1CCC2=O,3.13,0.0308,0,,,270.16,1,2,0,77.7308,37.3,3.8174
COc1ccc2c(c1)c(CC(=O)OCC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,3.55,0.1,,,20.47835196,415.08,1,6,6,106.7063,94.83,3.47052
Oc1ccc2ccc3cccc4ccc1c2c34,4.04,8.43E-06,,,,218.07,1,1,0,71.8108,20.23,4.2896
COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(O)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,3.09,0.08,50.12,127.520316,14.53972755,913.56,3,13,6,245.1374,195.43,6.1806
Cc1cc(C)nc(Nc2ccccc2)n1,2.84,0.01673,43.89,111.669327,,199.11,1,3,2,61.2307,37.81,2.83704
O=C(O)c1ccccc1Nc1cccc(C(F)(F)F)c1,5.24,,,,,281.07,2,2,3,68.128,49.33,4.1472
Nc1ccc(N)c([N+](=O)[O-])c1,0.53,,,,,153.05,2,4,1,41.9212,95.18,0.7592
CCCCCCCCCCCCCCCC(=O)OCC(NC(=O)C(Cl)Cl)C(O)c1ccc([N+](=O)[O-])cc1,4.39,,,,,560.24,2,6,21,146.7519,118.77,6.9412
C#CC1(O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC,3.31,,,,,327.22,2,3,1,94.7073,52.82,4.1437
Cc1ncc(COP(=O)(O)O)c(CN)c1O,0.16,,,,,248.06,4,5,4,55.3633,125.9,0.16362
CCOC(=O)C1C(OC(=O)c2ccccc2)CC2CCC1N2C,2.45,0.64,,,,317.16,0,5,4,84.9585,55.84,2.2578
O=C1CCCc2ccccc21,2.41,,,,,146.07,0,1,0,43.7105,17.07,2.2056
OC1CCCc2ccccc21,1.98,,,,,148.09,1,1,0,44.3398,20.23,2.0563
Cc1ccccc1C=O,2.26,,,,,120.06,0,1,1,36.5665,17.07,1.80752
Cc1ccccc1C#N,2.21,,,,,117.06,0,1,0,35.894,23.79,1.8667
CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,6.2,0.01,,,,502.97,0,4,6,114.102,59.32,6.49018
O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,4.29,0.1784,5.062,12.8792466,54.32412791,375.14,1,3,6,100.9873,40.54,4.4256
COP(=S)(OC)Oc1ccc(S(=O)(=O)N(C)C)cc1,2.23,,,,,325.02,0,6,6,76.2458,65.07,1.833
O=CC(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)CO,-2.94,,,,,342.12,8,11,8,69.8104,197.37,-5.5546
O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1,0.99,,,,,210.02,3,3,3,47.3199,111.9,0.7812
CC1(C)CC(OC(=O)CCCCCCCCC(=O)OC2CC(C)(C)NC(C)(C)C2)CC(C)(C)N1,5.94,,,,,480.39,2,6,11,137.7514,76.66,5.812
O=[N+]([O-])c1ccccc1[N+](=O)[O-],1.69,0.06949,24.2,61.57206,,168.02,0,4,2,39.7508,86.28,1.503
CC(C)(O)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,2.7,0.166,0,,,292.07,2,4,3,63.0259,92.47,2.323
Cc1ccccc1C(N)=O,0.76,,,,,135.07,1,1,1,39.6969,43.09,1.09392
O=C(NC1CN2CCC1CC2)c1ccc2c(c1)OCCO2,1.84,1,3.688,9.3833784,,288.15,1,4,2,77.8502,50.8,1.2818
C#CC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,3.6,,,,,284.21,1,1,0,85.4858,20.23,4.3135
Cc1cc(C)c(O)c(C)c1,2.73,0.109,163,414.7209,,136.09,1,1,0,42.3178,20.23,2.31746
CC(C)OC(=O)C(C)N(C(=O)c1ccccc1)c1ccc(F)c(Cl)c1,3.69,,,,,363.1,0,3,5,95.3515,46.61,4.466
Cc1cc(C)c(C)c(C)c1,4.1,,,,,134.11,0,0,0,45.39,0,2.92028
Nc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,4.82,,,,,262.86,1,1,0,55.9044,26.02,4.5358
O=C(O)C(O)C(O)C(O)C(O)C(=O)O,-2.49,,,,,210.04,6,6,5,39.2988,155.52,-3.4008
COP(=O)(OC)C(O)C(Cl)(Cl)Cl,0.51,0.696,31.7,80.65431,,255.92,1,4,3,47.9213,55.76,2.1609
Cc1cccc(O)c1C,2.48,,40.7,103.55301,,122.07,1,1,0,37.5808,20.23,2.00904
CC(C)(S)C(N)C(=O)O,-1.78,0.12,,,,149.05,3,3,2,38.6762,63.32,0.1067
Cc1cccc(C)c1C,3.63,,,,,120.09,0,0,0,40.653,0,2.61186
Clc1cc(Cl)c(-c2c(Cl)c(Cl)cc(Cl)c2Cl)cc1Cl,7,,,,,391.81,0,0,1,86.948,0,7.9274
C=C(C)C(=O)OCCO.O=P(O)(O)O,-0.82,,,,,228.04,4,4,3,47.1217,124.29,-0.8306
C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,0.72,,,,,240.26,0,0,6,73.8898,0,2.6375
O=C(Nc1ccc(O)cc1)c1ccccc1O,3.3,,,,,229.07,3,3,2,64.1668,69.56,2.3501
Nc1ccc(S(=O)(=O)Nc2ccnn2-c2ccccc2)cc1,1.52,,,,,314.08,2,5,4,85.2269,90.01,2.2553
ClCCCN1CCN(c2cccc(Cl)c2)CC1,0.14,,,,,272.08,0,2,4,75.442,6.48,3.0909
CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,0.76,,,,,267.06,1,4,2,67.5105,72.47,1.3016
O=c1cc(-c2ccccc2)oc2ccccc12,3.56,,,,,222.07,0,2,1,67.92,30.21,3.46
c1coc(CNc2[nH]cnc3ncnc2-3)c1,0.7,0.871,,,,215.08,2,5,3,56.8344,79.63,1.5096
Cc1nc2ccccc2c(=O)o1,0.94,,,,,161.05,0,3,0,45.016,43.1,1.49642
Nc1ccc2c(c1)Cc1cc(N)ccc1-2,1.52,,61.66,156.881538,,196.1,2,2,0,63.5088,52.04,2.4222
COc1cc(NCCCC(C)N)c2ncccc2c1,3.23,,,,,259.17,2,4,6,79.6681,60.17,2.7827
C=CCOCC(O)CS(=O)(=O)O,-0.31,,,,,196.04,2,4,6,43.4384,83.83,-0.5623
CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2,3.65,,,,,255.09,1,3,2,69.6098,59.42,2.9662
O=C(O)CONC(=O)c1ccccc1,-0.27,,,,,195.05,2,3,4,47.496,75.63,0.4326
O=[N+]([O-])C(Br)(CO)CO,-0.41,,,,,198.95,2,4,3,32.824,83.6,-0.6611
O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,1.16,1.93E-08,28.1,71.49483,,278.04,6,7,2,66.3053,138.45,1.1512
Fc1ccc(C(c2ccc(F)cc2)N2CCN(CC=Cc3ccccc3)CC2)cc1,5.78,,,,,404.21,0,2,6,118.132,6.48,5.3852
COc1ccn(C)c(=O)c1C#N,-0.572548,,,,,164.06,0,4,1,42.95,55.02,0.26558
Cc1ncc(CO)c(CN)c1O,-0.34,,,,,168.09,3,4,2,44.453,79.37,0.04662
CCN(CC)CCOCCOC(=O)C(CC)(CC)c1ccccc1,3.94,,,,,335.25,0,4,12,98.268,38.77,3.646
Nc1c2ccccc2nc2ccccc12,2.74,,,,,194.08,1,2,0,63.6614,38.91,2.9702
CN(C)CCOC(c1ccccc1)c1ccccc1.Cn1c(=O)c2[nH]c(Cl)nc2n(C)c1=O,3.36,,,,,469.19,1,7,6,130.8187,85.15,2.9679
CC1=C(C(=O)Nc2ccccc2)SCCO1,2.14,0.175,24.41,62.106363,,235.07,1,3,2,66.1817,38.33,2.62
CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,2.97,0.007005,161.3,410.39559,,277.11,0,3,4,81.152,50.09,3.57518
Brc1c2ccccc2c(Br)c2ccccc12,6.29,,,,,333.9,0,0,0,76.854,0,5.518
CCCCN(CCC(=O)OCC)C(C)=O,1.6,,,,,215.15,0,3,7,58.412,46.61,1.5882
COc1cc(S(=O)(=O)Nc2ccccc2)c(OC)cc1N,2.97,,,,,308.08,2,5,5,81.2089,90.65,2.0868
COc1ccc2c(c1OC)CN1CCc3cc4c(cc3C1C2)OCO4,2.68,,,,,339.15,0,5,2,92.67,40.16,3.088
Nc1nc(-c2ccccc2)cs1,2.43,,,,,176.04,1,3,1,51.9624,38.91,2.3923
Cc1cc(N)c2ccccc2[n+]1CCCCCCCCCC[n+]1c(C)cc(N)c2ccccc21,6.96,,,,,456.32,2,2,11,143.5208,59.8,6.17024
c1ccc2c(c1)CCCC2C1=NCCN1,0.72,,,,,200.13,1,2,1,62.4257,24.39,2.1082
S=P(N1CC1)(N1CC1)N1CC1,0.53,0.9,,,,189.05,0,1,3,49.004,9.03,0.1577
CCC(=C(CC)c1ccc(OP(=O)(O)O)cc1)c1ccc(OP(=O)(O)O)cc1,2.73,,,,,428.08,4,4,8,105.6242,133.52,4.3604
CCSc1ccc2c(c1)N(CCCN1CCN(C)CC1)c1ccccc1S2,5.41,,,,,399.18,0,5,6,118.965,9.72,5.0388
CC(C)(Oc1ccc(C2CC2(Cl)Cl)cc1)C(=O)O,3.69,,,,,288.03,1,2,4,70.5798,46.53,3.5898
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,2.4,,,,,402.2,2,6,3,104.5956,100.9,2.1284
CCOc1ccc(OCC)c(Cl)c1,2.95,,,,,200.06,0,2,4,53.79,18.46,3.1374
Oc1c(Br)cc(Br)c2cccnc12,2.44,,,,,300.87,1,2,0,58.8078,33.12,3.4654
Clc1ccc(C(Cl)(Cl)Cl)cc1,4,,,,,227.91,0,0,0,50.689,0,4.1667
NC(=O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)C(NC(=O)C(c4ccccc4)S(=O)(=O)O)C3SC2)cc1,-0.76,,,,,533.08,4,7,8,125.571,188.05,-0.5593
CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2,6.55,,,,,310.19,1,2,4,95.1628,29.46,5.72782
Nc1cccc2c(O)nnc(O)c12,0.79,,,,,177.05,3,5,0,47.28,92.26,0.6232
CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,3.55,0.0313,70.7,179.88201,,290.22,1,2,0,82.7408,37.3,3.9591
CC12CCC(O)CC1=CCC1C2CCC2(C)C(O)CCC12,3.55,,,,,290.22,2,2,0,83.7166,40.46,3.671
CC12CCC(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,3.82,,,,,304.24,1,2,0,87.3578,37.3,4.3492
CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)CCC4(C)C3CCC21C,3.18,0.1,,,,344.24,1,3,1,96.8878,54.37,4.0844
C=C(C)C(=O)NCCCN(C)C,-0.27,,,,,170.14,1,2,5,50.9947,32.34,0.6304
C[N+]1(C)CCCCC1COC(=O)C(O)(c1ccccc1)c1ccccc1,3.61,,,,,354.21,1,3,5,101.4562,46.53,3.0946
CN(C)CCc1c[nH]c2cccc(O)c12,1.27,,,,,204.13,2,2,3,62.2215,39.26,1.9776
CN(C)CCc1c[nH]c2cccc(OP(=O)(O)O)c12,0.48,,,,,284.09,3,3,5,73.2288,85.79,1.7435
CC(=O)C1C(=O)C=C(C)OC1=O,0.96,,,,,168.04,0,4,1,39.027,60.44,0.2213
O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,3.02,9.57E-05,138,351.1134,,270.05,3,5,1,72.9144,90.9,2.5768
COc1ccc(-c2cc(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3o2)cc1O,0.14,,,,,608.17,8,15,7,143.4184,238.2,-1.0897
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1O,-0.06,,,,,610.19,8,15,7,140.6989,234.29,-1.1566
O=C1C(=O)C(c2ccc(O)cc2)Oc2cc(O)cc(O)c21,2.16,,,,,286.05,3,6,1,70.5849,104.06,1.6889
C#CC1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,3.44,,,,,340.2,0,3,1,95.423,43.37,4.0633
CCCCN(CCCC)C(C(N)=O)c1ccc(OC)cc1,2.42,,,,,292.22,1,3,10,86.3184,55.56,3.1238
CC(C)CC(NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NCC(N)=O.Cl,0.44,,,,,1217.55,16,15,31,312.5025,474.63,-3.9656
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,-2.15,0.7,,,,303.13,2,7,3,81.514,100.35,-0.0808
Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,-0.62,,,,,224.09,1,7,2,57.3008,82.05,-1.574
CCOC(=O)c1ccc(I)cc1,2.3,,,,,275.96,0,2,2,55.1155,26.3,2.4679
CN1C2CCC1C(C(=O)O)C(OC(=O)c1ccccc1)C2,2.61,,,,,289.13,1,4,3,75.9613,66.84,1.7793
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O,2.59,,,,,270.05,3,5,0,69.4804,94.83,1.88722
CCC1(CO)COCOC1,0.11,,,,,146.09,1,3,2,36.5808,38.69,0.3794
C[N+](C)(C)CCOC(N)=O,0.08,,,,,147.11,1,2,3,38.4348,52.32,-0.2121
COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC,2.01,,,,,414.13,1,8,4,103.4048,92.68,2.4092
Cc1nnc(C(=O)NC(C)(C)C2=NC(C(=O)NCc3ccc(F)cc3)C(=O)C(=O)N2C)o1,0.45,0.17,,,,444.16,2,8,6,107.8269,146.86,0.15012
CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,2.6,,,,,308.05,1,5,5,78.0789,98.54,2.7586
CCOC(N)=O,-0.15,,,,,89.05,1,2,1,21.2094,52.32,0.1016
CC(C)(C)NCC(O)COc1cccc2c1CCC(=O)N2,1.24,,,,,292.18,3,4,5,82.6502,70.59,1.6991
CC(C)=CCCC(C)=CCCC(C)=CCCC(=O)OCC=C(C)CCC=C(C)C,9.54,,,,,400.33,0,2,14,128.028,26.3,8.4217
COC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1,0.72,0.1,,,0.528881531,365.1,3,6,5,91.1259,121.96,-0.0674
CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl,1.6,,,,,229.01,0,4,3,53.9624,69.44,2.2589
Oc1cc2c(cc1O)C1c3ccc(O)c(O)c3OCC1(O)C2,1.41,,,,,302.08,5,6,0,75.535,110.38,1.3205
CC(=O)C1CCOC1=O,-0.09,,,,,128.05,0,3,1,29.747,43.37,0.1385
O=C(Nc1ccccc1)Nc1cnns1,1.77,0.02837,4.92,12.517956,,220.04,2,4,2,58.9924,66.91,2.1821
CN1CCCC(=C(c2cccs2)c2cccs2)C1,4.1,,,,,275.08,0,3,2,81.391,3.24,4.3371
COc1ccc(NC(C)=O)cc1,1.03,,,,,165.08,1,2,2,47.2977,38.33,1.6536
NC(Cc1ccc(F)cc1)C(=O)O,-1.89,,,,,183.07,2,2,3,45.7152,63.32,0.7801
BrCc1cccc(Oc2ccccc2)c1,4.63,,,,,262,0,1,3,65.589,9.23,4.3738
NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CSC12)c1ccc(O)cc1,-0.27,0.4,,,,462.08,5,9,7,111.8264,174.53,0.041
C=CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,8.6,0.03,,,652.8491859,1213.84,5,12,16,332.9676,278.8,3.4351
CCC(=O)N(c1ccccc1)C1CCN(Cc2ccccc2)CC1,3.68,,,,,322.2,0,2,5,98.96,23.55,4.0942
Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,-0.32,,,,,278.08,2,5,3,73.1689,97.97,1.47644
O=C(O)C=CC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1.1,,,,,353.01,3,6,6,84.77,125.46,1.5232
NC(=S)NS(=O)(=O)c1ccc(N)cc1,-1.29,,,,,231.01,3,4,2,57.9613,98.21,-0.2093
CC(C)(CCl)c1ccccc1,4.32,,,,,168.07,0,0,2,50.188,0,3.203
CCCCC(CC)COC(=O)c1ccc(O)cc1,4.1,,,,,250.16,1,3,7,71.6953,46.53,3.7654
CCCC1=NC(=S)NC(=O)C1,-0.39,0.4736,1.323,3.3661089,,170.05,1,2,2,47.7007,41.46,1.0323
COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1,5.02,,0.4701,1.19607543,,481.12,0,7,7,133.384,56.59,5.2508
C=CC(C)(O)CCC1C(C)(O)CCC2C(C)(C)CCCC21C,4.64,,,,,308.27,2,2,4,92.6316,40.46,4.6972
NC(Cc1cc(I)c(Oc2cc(I)c(O)c(I)c2)c(I)c1)C(=O)O,4.93,2.42E-08,0,,,776.69,3,4,5,124.806,92.78,4.5573
CC1(C)SC2C(NC(=O)C(NC(=O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2C1C(=O)O,-0.19,0.7,,,1.159274194,539.11,3,8,6,127.025,173.5,-0.2338
CNC(=NC#N)NCCSCc1nc[nH]c1C,0.4,0.78,5.452,13.8715236,5.673867021,252.12,3,4,5,69.5971,88.89,0.5974
CC(C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)CCC1(C)C,9.73,,,,,564.4,0,2,10,182.172,34.14,10.9638
O=C1CCC(=O)N1CO,-0.6,,,,,129.04,1,3,1,28.1728,57.61,-0.9148
CN1C2=CC(=O)C(N=NC(N)=O)C=C2CC1S(=O)(=O)O,-0.69,,,,,300.05,2,6,2,67.117,142.49,-0.1717
NCCc1cnc[nH]1,-0.7,,,,,111.08,2,2,2,31.3461,54.7,-0.0891
O=C(O)c1ccc(Cl)c(Cl)c1,3.24,,,,,189.96,1,1,1,43.4213,37.3,2.6916
O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,1.57,,,,,255.05,1,3,2,66.9508,74.68,1.5204
C=C(C)C(=O)NCCC[N+](C)(C)C,0.88,,,,,185.16,1,1,5,55.3401,29.1,0.775
O=C(O)c1cc(O)c2c3nc4ccccc4oc-3cc(=O)c2n1,1.71,,,,,308.04,2,6,1,80.8261,113.52,2.2448
NCC(O)c1ccc(O)c(O)c1.O.O=C(O)C(O)C(O)C(=O)O,,,,,,337.1,8,8,5,74.6848,233.27,-2.8574
IC(I)=C(I)I,2.62,,,,,531.62,0,0,0,63.106,0,3.853
CC(=O)C(Cl)Cl,1.06,,,,,125.96,0,1,1,26.175,17.07,1.3791
CC(=O)C(C)O,-0.16,,,,,88.05,1,2,1,22.3618,37.3,-0.0438
CC(O)C(C)O,-0.92,,,,,90.07,2,2,1,23.3616,40.46,-0.252
O=C(O)CC(C(=O)O)S(=O)(=O)O,-0.15,,,,,197.98,3,4,4,35.2252,128.97,-1.1979
O=C(O)c1cc(Cl)cc(Cl)c1,3,,,,,189.96,1,1,1,43.4213,37.3,2.6916
CCC(C)S,1.91,,,,,90.05,1,1,1,28.739,0,1.7147
COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,4.71,,6.449,16.4081907,,340.03,0,4,5,85.084,44.76,4.726
CC(C)=CCl,2.02,,,,,90.02,0,0,0,25.284,0,2.1489
CCCC1OC2CC3C4CCC5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,2.84,0.13,,,756.3932079,430.24,2,6,4,112.8666,93.06,2.7168
Clc1ccc2nsnc2c1NC1=NCCN1,2.13,0.7,,,,253.02,2,6,1,66.3524,62.2,1.7158
CCCCOCC(C)O,1.02,,,,,132.12,1,2,5,37.4078,29.46,1.1839
Nc1ccc(Cl)c(N)c1,0.85,,,,,142.03,2,2,0,40.2768,52.04,1.5044
Nc1ccc([N+](=O)[O-])c(N)c1,0.78,,,,,153.05,2,4,1,41.9212,95.18,0.7592
CCCOP(=O)(OCCC)OCCC,1.87038,,,,,224.12,0,4,9,56.3355,44.76,3.3743
O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1,1.67,0.02723,0,,,184.01,1,5,2,41.4156,106.51,1.2086
COC(=O)c1cc(Cl)ccc1[N+](=O)[O-],2.18,,,,,215,0,4,2,49.4459,69.44,2.0348
COP(=O)(OC)OC,-0.65,,,,,140.02,0,4,3,28.6335,44.76,1.0337
O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccccc1,4.6,,109.1,277.58313,,369.08,2,5,6,100.0716,101.34,4.1392
COS(=O)(=O)O,-0.55,,,,,111.98,1,3,1,18.5576,63.6,-0.5644
O=C(O)Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1,4.82,,,,,621.76,2,3,4,104.1136,66.76,4.6254
CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C,1.85,0.613,6.361,16.1842923,,252.16,0,6,2,70.187,60.13,0.5132
ClC=CC[N+]12CN3CN(CN(C3)C1)C2,0.54,,,,,215.11,0,3,2,54.8394,9.72,0.2475
O=C1N=CC(F)C(=O)N1,-0.89,0.64,,,2313.476563,130.02,1,2,0,26.9267,58.53,-0.3549
CC1(C)COCN1,0.76,,,,,101.08,1,2,0,28.0337,21.26,0.3423
c1ccc2[nH]cnc2c1,1.32,,,,,118.05,1,1,0,36.0937,28.68,1.5629
CCCCCCCCCCCCCOP(=O)(O)O,2.93,,18.8,47.83284,,280.18,2,2,13,74.4571,66.76,4.4067
C[n+]1ccccc1C=NO,1.18,1,,,,137.07,1,2,1,36.9985,36.47,0.3192
CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)CC2c3cccc4[nH]cc(c34)CC21,2.88,0.07,,,1.680500351,583.28,3,6,4,157.3662,118.21,2.0811
O=C1NCN(c2ccccc2)C12CCN(CCCOc1ccc(F)cc1)CC2,3.68,,,,,383.2,1,4,6,106.8477,44.81,3.0231
CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,4.16,0.01,5.94,15.113142,,244.09,1,1,3,67.8868,37.3,3.6808
Cc1cnc(C(=O)O)c[n+]1[O-],0.06,,,,,154.04,1,3,1,34.8933,77.13,-0.27838
CC1C(=O)CC2C3(C)CCC2(C(C)C(=O)O)C(=O)C13,0.76,,,,,264.14,1,3,2,67.3488,71.44,1.9176
CC(=O)C(=NNc1ccc(-c2ccc(NN=C(C(C)=O)C(=O)Nc3ccc(C)cc3C)c(Cl)c2)cc1Cl)C(=O)Nc1ccc(C)cc1C,4.54912,,,,,684.2,4,8,11,194.4668,141.12,7.88528
NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2N)C(OC2OC(CO)C(O)C2O)C1O,-1.58,,,,,555.28,12,16,10,125.4189,311.71,-7.7851
O=C(COCCOCCOCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,2,,,,,1215.53,4,7,14,192.821,160.49,5.3376
CC(=O)OCC(=O)C12OC3(CCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,3.74,,,,,502.24,1,7,3,125.2658,99.13,3.5238
CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,4.74,,477,1213.6311,,324.03,1,3,4,82.5358,46.53,3.7924
C=COC(=O)CCCCCC(C)(C)C,4.34,,,,,198.16,0,2,6,58.829,26.3,3.6697
CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1,2.15,,11.55,29.386665,,261.1,1,4,4,73.0043,70.75,2.3374
CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O,2.03,0.62,29,73.7847,,250.13,2,3,2,65.5734,75.27,1.6393
CNC(C)C(O)c1ccccc1.Cl,-2.44774,,,,,201.09,2,2,3,57.1715,32.26,1.7497
CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,3.24,,,,,327.18,0,4,8,94.803,38.77,3.0715
CN1CCC23c4c5ccc(OCCN6CCOCC6)c4OC2C(O)C=CC3C1C5,1.08,0.78,,,0.877594628,398.22,1,6,4,108.6658,54.4,1.2035
CN1CCC23c4c5ccc(O)c4OC2C(O)CCC3C1C5,1.39,,,,,287.15,2,4,0,77.6706,52.93,1.4221
C=CC(=O)OCCOC(=O)CCC(=O)O,-0.01,,,,,216.06,1,5,7,48.9848,89.9,0.1236
CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N)C(O)C(C)O2)C1)C(=O)c1c(O)cccc1C3=O,0.78,,,,,513.16,6,11,3,125.4554,196.84,0.7259
CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2ccccc21,6.086,0.0456,13.9,35.36577,,442.23,0,5,6,131.8195,42.01,5.947
NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1O,-1.59,,,,,259.08,5,8,3,55.4191,151.06,-2.7009
O=c1[nH]c(=O)n(C2CC(O)C(CO)O2)cc1F,-1.16,,,,,246.07,3,6,2,52.9003,104.55,-1.6836
O=[N+]([O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-],0.11,,,,,195.97,0,8,4,30.7086,172.56,-1.2955
COC(=O)C(N)CCCN=C(N)N[N+](=O)[O-],-1.04,,,,,233.11,3,6,6,55.8449,145.87,-1.6371
CCO[Si](CCCCl)(OCC)OCC,2.77,,,,,240.09,0,3,9,60.776,27.69,2.6637
Cc1cn(C2CC(O)C(CO)O2)c(=O)nc1O,-1.2,,,,,242.09,3,7,2,56.5184,104.81,-1.10198
Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,2.07,0.005454,7.51,19.107693,,323.05,2,5,5,84.6005,75.11,3.66714
C=CC1=C(C)c2cc3[nH]c(cc4nc(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)C(CCC(=O)O)=C4C)c(C)c3C=C,5.7,,,,,562.26,4,4,8,168.566,131.96,7.50404
CC(C)C(=O)c1c(C(C)C)nn2ccccc12,2.08,,,,,230.14,0,3,3,68.4495,34.37,3.2964
O=C(O)c1ccc(Cl)cc1Cl,2.86,,,,,189.96,1,1,1,43.4213,37.3,2.6916
Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)C2CCC3C2)c1,5.36,,,,,323.13,0,2,2,98.583,12.47,5.15982
Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1,4.38,0.02,,,,298.15,1,3,3,91.5637,15.27,3.86424
O=c1[nH]c2ccccc2c(=O)n1CCCl,0.66,,,,,224.04,1,3,2,59.5487,54.86,0.9286
C=CCCCCCCCCOC(C)=O,4.25,,,,,198.16,0,2,9,59.149,26.3,3.4662
CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C,-0.05,,,,,203.12,0,4,5,48.0774,66.43,-1.2357
O=C(O)c1cc(Cl)ccc1Cl,2.82,,,,,189.96,1,1,1,43.4213,37.3,2.6916
CC(=O)Oc1ccccc1C(=O)O,1.19,0.532,8.57,21.804651,14.57910751,180.04,1,3,2,44.7103,63.6,1.3101
CC1=C2Oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3N=C2C(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)C(=N)C1=O,2.41,,,,,1254.63,5,18,8,323.192,353.37,0.57279
CC(C)(C)Cl,2.65,,,,,92.04,0,0,0,25.606,0,2.0237
CC(=O)OC1CC2CCC3C(CCC4(C)C3CC([N+]3(C)CCCCC3)C4OC(C)=O)C2(C)CC1N1CCCCC1,6.23,0.25,,,,557.43,0,5,4,156.3704,55.84,5.9659
CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,5.23,0.45,156.4,397.92852,,471.31,2,3,8,144.3826,43.7,6.4458
CC(C)CCCC(C)C1CC(=O)C2=C3CCC4CC(O)CCC4(C)C3CCC21C,7.8,,,,,400.33,1,2,5,119.5128,37.3,6.7118
N#CBr,1.59,,,,,104.92,0,1,0,14.54,23.79,0.86238
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,3.75,,12,30.5316,,325.99,2,4,3,79.1764,92.47,3.8595
CCCCCC=CCC=CCC=CCCCCC(=O)O,6.73,,,,,278.22,1,1,13,86.8998,37.3,5.6605
Cc1ccc(N(CC2=NCCN2)c2cccc(O)c2)cc1,3.52,,,,,281.15,2,4,4,86.5965,47.86,2.84042
O=C(Cc1cccs1)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CSC12,-1.62,0.8,,,,415.07,1,6,6,101.7157,93.42,-0.3178
CSCCCN=C=S,0.97,,,,,147.02,0,3,4,42.892,12.36,1.8423
NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,1.04,,,,,1055.43,13,16,19,268.5167,425.55,-4.3291
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,2.57,0.005994,12.25,31.167675,,608.27,1,10,8,160.6872,117.78,4.1711
O=C(O)CCCCCCCCCCCC(=O)O,3.77,,,,,244.17,2,2,12,66.0586,74.6,3.4467
O=C(O)CCCCCCC(=O)O,1.17,,,,,174.09,2,2,7,42.9736,74.6,1.4962
C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C,8.06,,,,,296.31,1,1,13,95.5398,20.23,6.3625
C1CSCCS1,0.77,,,,,120.01,0,2,0,34.65,0,1.4664
Cc1cccc(C)c1NC(=O)N=C1CCCN1C,2.51,,,,,245.15,1,1,1,74.2337,44.7,2.95944
N=C(N)N=NCc1c(Cl)cccc1Cl,1.5,,,,,230.01,2,2,2,56.9361,74.59,2.83907
ClCCN1CCCC1,1.29,,,,,133.07,0,1,2,36.394,3.24,1.321
CC12CCC3c4ccc(OC(=O)c5ccccc5)cc4CCC3C1CCC2O,6.31,,,,,376.2,1,3,2,108.4663,46.53,5.1228
O=C(O)CC[N+](=O)[O-],-1.25,,,,,119.02,1,3,3,24.1142,80.44,-0.2622
C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,3.1,0.5936,18.34,46.662462,,285,0,3,2,69.031,46.61,3.4213
OCCCO,-1.04,,,,,76.05,2,2,2,18.7886,40.46,-0.6389
O=C(O)c1cccc(Cl)c1Cl,2.89,,,,,189.96,1,1,1,43.4213,37.3,2.6916
S=c1[nH]cnc2[nH]cnc12,0.01,0.85,,,22.25232198,152.02,2,3,0,39.0734,57.36,1.01549
CN(C)c1ccc(CCO)cc1,1.87,,,,,165.12,1,2,3,51.5588,23.47,1.2874
Nc1ccccn1,0.48,,,,,94.05,1,2,0,28.6494,38.91,0.6638
Nc1ccncc1,0.32,1,,,,94.05,1,2,0,28.6494,38.91,0.6638
CC(C)=CC(=O)C=C(C)C,2.86,,,,,138.1,0,1,2,43.869,17.07,2.4879
O=C1CCCC(=O)C1,0.16,,,,,112.05,0,2,0,28.482,34.14,0.6986
C=C(C)C(=O)OCC[N+](C)(C)C,1.27,,,,,172.13,0,2,4,48.6724,26.3,0.8119
CC(C)CC(=O)O,1.16,,,,,102.07,1,1,2,27.0908,37.3,1.1171
CCN(CC)C(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,2.95,,,,,323.2,1,2,3,97.8157,39.34,2.906
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccc(O)cc3)C2SC1,0.8,0.39,,,,363.09,4,6,4,90.3937,132.96,0.1505
COc1ccc(-n2nc(C(N)=O)c3c2C(=O)N(c2ccc(N4CCCCC4=O)cc2)CC3)cc1,2.51,0.13,,,4.051163148,459.19,1,6,5,126.6604,110.76,2.6996
N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2Br)c(Br)c1,3.35,,,,,467.98,4,4,8,105.9232,118.2,3.62764
O=C1CCC(N2C(=O)c3ccccc3C2=O)C(=O)N1,0.33,0.4,,,2.49947837,258.06,1,4,1,63.1137,83.55,0.0878
CC(C)[N+](C)(CCOC(=O)C1c2ccccc2Oc2ccccc21)C(C)C,4.76,,,,,368.22,0,3,6,107.0834,35.53,4.7308
CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,3.16,,,,,308.15,0,2,5,90.871,40.62,3.7878
C1COC1,-0.14,,,,,58.04,0,1,0,15.436,9.23,0.4067
c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,6.13,0.3826,3.713,9.4469859,,252.09,0,0,0,87.652,0,5.7372
O=C(O)c1c(Cl)ccc(Cl)c1Cl,3.54,,,,,223.92,1,1,1,48.4313,37.3,3.345
OCc1cc(C(O)CNCCCCCCOCCOCc2c(Cl)cccc2Cl)ccc1O,4.23,0.06,,,,485.17,4,6,16,127.2641,91.18,4.6081
O=C(O)c1c(Cl)cccc1Cl,2.24,,,,,189.96,1,1,1,43.4213,37.3,2.6916
Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,6.91,3.60E-08,12.5,31.80375,,351.91,0,0,2,85.037,0,6.4955
O=C(O)CCCO,-0.92,0.99,,,0.006158017,104.05,2,2,3,23.9556,57.53,-0.1565
O=C1CCCCCCCCCCCCCC1,5.97,,,,,224.21,0,1,0,69.645,17.07,5.0305
CC12CCC3c4ccc(O)cc4CCC3C1CC(O)C2O,2.45,,,,,288.17,3,3,0,80.1204,60.69,2.58
c1cc(N(CC2CO2)CC2CO2)ccc1OCC1CO1,1.5,,,,,277.13,0,5,8,73.37,50.06,1.0682
CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C,9.54,,,,,536.44,0,0,16,185.572,0,12.938
O=C(O)c1nn(Cc2ccc(Cl)cc2Cl)c2ccccc12,3.51,,,,,320.01,1,3,3,82.2563,55.12,4.0896
C=CC(C)=CCC=C(C)CCC=C(C)C,6.52,,,,,204.19,0,0,6,70.993,0,5.2015
CC(C)CCCC(C)NCCC(C)C,5.55,,,,,199.23,1,1,8,65.6087,12.03,3.8369
CCOC(=S)SSC(=S)OCC,2.13,,,,,241.96,0,6,2,63.63,18.46,3.0106
CCCCCCCC(=O)OCC(O)CO,1.9,,,,,218.15,2,4,9,57.4276,66.76,1.2433
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,1.62,0.25,5.841,14.8612563,4.683988764,360.19,3,5,2,95.0484,94.83,1.5576
CC(C)=CCCC(C)CC(=O)O,3.35,,,,,170.13,1,1,5,50.0818,37.3,2.8436
O=C1CCCCCO1,0.31,,,,,114.07,0,2,0,29.427,26.3,1.1036
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12,1.94,0.137,12.1,30.78603,,346.21,2,4,2,93.6826,74.6,2.6667
CCN1C(=O)c2ccccc2C1=O,0.776902,,,,,175.06,0,2,1,47.483,37.38,1.3025
CCCCC1(CCCC)CN(c2ccccc2)c2cc(SC)c(OCC(=O)NC(C(=O)NC(CC)C(=O)O)c3ccc(O)cc3)cc2S(=O)(=O)N1,6.28,0.01,,,,740.29,5,9,17,198.1165,174.37,5.879
O=C(CCCl)NCc1ccccc1,1.32,,,,,197.06,1,1,4,53.6257,29.1,1.9317
O=C(Cl)OCc1ccccc1,1.66,,,,,170.01,0,2,2,42.48,26.3,2.562
O=C(O)CCc1ccccc1,1.84,0.095,,,,150.07,1,1,3,42.3988,37.3,1.7038
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,8.38,,,,,396.34,1,1,5,125.6418,20.23,7.641
Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,3.3,5.86E-08,62.9,160.03647,,228.08,3,3,2,66.8064,60.69,2.9738
O=C1C=C(CO)OCC1=O,-0.64,,,,,142.03,1,4,1,31.1348,63.6,-0.969
COc1ccc(CN2CCNCC2)c(OC)c1OC,1.04,0.85,,,3.451380552,266.16,1,5,5,74.2447,42.96,1.1176
Cc1oc(-c2ccccc2)nc1CCOc1cccc2c1ccn2CCC(=O)O,5.02,0.00409,3.4,8.65062,,390.16,1,5,8,110.0658,77.49,4.70092
O=C(O)c1ccc(O)nc1,0.34,,,,,139.03,2,3,1,32.8611,70.42,0.4854
CCCCCc1cc(O)cc(O)c1,3.24,,,,,180.12,2,2,4,53.0006,40.46,2.8305
COC1=CC(=O)OC(C=Cc2ccccc2)C1,2.11,,,,,230.09,0,3,3,65.065,35.53,2.5456
COc1ccc(C=Cc2cc(OC)cc(=O)o2)cc1,2.42,,,,,258.09,0,4,4,73.452,48.67,2.8274
O=C(Nc1nc2ccccc2s1)c1ccccc1,3.45,,77.62,197.488566,,254.05,1,3,2,74.0152,41.99,3.5486
Nc1ncnc(Nc2ccc(Cl)cc2)n1,2.21,,,,,221.05,2,5,2,58.9741,76.72,1.8508
CC(=O)Nc1ccc(OC(=O)c2ccccc2OC(C)=O)cc1,2.15,,,,,313.1,1,5,4,83.4552,81.7,2.7895
Cc1cc(C=CC#N)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1,4.99,0.003,,,70.5903019,366.16,2,6,5,110.3174,97.42,4.9891
O=C(O)c1cccc(C(=O)O)n1,0.33,,,,,167.02,2,3,2,38.1556,87.49,0.478
Cc1ccc(C(C)C)cc1O,3.49,,,,,150.1,1,1,1,46.9328,20.23,2.82402
CC12CCC3c4ccc(O)cc4CCC3C1CCC2OP(=O)(O)O,2.49,,,,,352.14,3,3,2,89.6409,86.99,3.7262
C1=CCC(c2ccccc2)CC1,4.36,,,,,158.11,0,0,1,52.174,0,3.5103
O=c1oc2cc(O)ccc2s1,1.33,,,,,167.99,1,4,0,42.0258,50.44,1.5601
C=CC(=O)OCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)C=C,2.11,,,,,352.12,0,8,12,87.057,105.2,0.8896
O=C(CCN1CCN2CCCC2C1)N1c2ccccc2Sc2ccc(Cl)cc21,3.54,,,,,413.13,0,4,3,114.815,26.79,4.6394
NCCCN(CCO)CCO,-0.93,,,,,162.14,3,4,7,44.283,69.72,-1.3782
c1ccc2sc(SN(C3CCCCC3)C3CCCCC3)nc2c1,4.8,,,,,346.15,0,4,4,101.062,16.13,6.2708
COc1ccc2[nH]c3c(c2c1)CCNC31CSC2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1C(O)C3Cc5cc(C)c(OC)c(O)c5C(C21)N3C)OCO4,4.52,0.01,,,104.1117988,784.28,4,14,3,204.771,164.28,4.18894
OCC1OC(Oc2ccc(O)cc2)C(O)C(O)C1O,-1.35,,,,,272.09,5,7,3,62.502,119.61,-1.4291
Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C,4.99,,,,,220.18,1,1,0,70.2438,20.23,4.29562
CC=C(C)C=O,0.88,,,,,84.06,0,1,1,25.495,17.07,1.1515
COC(=O)C1(C)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,3.52,,,,,372.23,1,4,1,102.6758,63.6,3.6904
CCC(=O)OC1(c2ccccc2)CCN(C)CC1,2.64,,,,,247.16,0,3,3,71.234,29.54,2.5607
Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1CC(O)CO1)c(=O)n(C)c(=O)n2CC(C)C,0.47,,1,2.5443,,461.17,2,9,5,120.027,122.45,1.09674
CC1=NN(c2ccc(C)c(C)c2)C(=O)C1N=Nc1cccc(-c2cccc(C(=O)O)c2)c1O,3.75,,,,,442.16,2,6,5,125.3171,114.92,5.24924
Cc1ccc(N)c(N)c1,0.66,,8.27,21.041361,,122.08,2,2,0,40.0038,52.04,1.15942
CC(C)C(Br)C(=O)NC(N)=O,1.14,,,,,222,2,2,2,45.2791,72.19,0.6008
Cc1ccc2ccc(Cl)cc2n1,2.82,,,,,177.03,0,1,0,51.49,12.89,3.19662
O=C1NC2NC(=O)NC2N1,-1.34,,,,,142.05,4,2,0,30.9108,82.26,-1.7358
CSc1ccc(C=C2C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1,3.82,,,,,340.09,1,2,4,97.3408,37.3,5.35
c1ccc2c(c1)CCN2,2.05657,,,,,119.07,1,1,0,38.6357,12.03,1.6546
c1ccc2c(c1)CCC2,3.18,,,,,118.08,0,0,0,38.467,0,2.1753
COC1=CC(=O)OC(C=Cc2ccc3c(c2)OCO3)C1,2.24,,,,,274.08,0,5,3,71.188,53.99,2.2743
O=C(N=NCc1ccccc1O)c1ccncc1,2.16,,,,,241.09,1,4,3,65.2343,74.91,2.5798
O=C(O)CNC(=O)c1ccccc1,0.31,,,,,179.06,2,2,3,46.411,66.4,0.501
CCCCCCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C,7.06,,,,,384.27,1,3,6,111.3628,46.53,6.1305
CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,4.94,0.00815,563,1432.4409,9.210449674,360.11,0,4,6,97.2615,52.6,4.68
[O-][N+](=Nc1ccccc1)c1ccccc1,3.6,,,,,198.08,0,2,2,58.2594,38.43,3.6123
CCCC(=O)c1ccccc1,2.77,,,,,148.09,0,1,3,45.6805,17.07,2.6694
O=C(NO)c1ccccc1,0.26,,,,,137.05,2,2,1,35.6947,49.33,0.8056
Cc1coc2c1CCC(C)C2,4.3,,,,,150.1,0,1,0,44.634,13.14,2.71282
CN1CCC(N(Cc2ccccc2)c2ccccc2)CC1,4.25,,,,,280.19,0,2,4,89.586,6.48,3.7874
c1cncc(C2CCCCN2)c1,0.97,,,,,162.12,1,2,1,48.8317,24.92,1.8962
c1ccc2c(c1)CCc1ccccc1N2,3.61,,,,,195.1,1,1,0,63.5747,12.03,3.5288
O=C(O)c1cc(=O)c2ccccc2o1,1.63,,,,,190.03,1,3,1,49.4433,67.51,1.4912
CCCCCCCC1C(=O)c2ccc(OC)cc2N=C1C,4.42,,27.79,70.706097,,287.19,0,3,7,86.9595,38.66,4.9606
CC(C)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,4.49,,,,,309.99,0,3,5,72.764,35.53,4.2248
CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,3.34,0.0304,11.1,28.24173,,269.12,1,4,4,78.3463,65.26,3.8662
O=C(C(=O)c1ccco1)c1ccco1,1.24,,,,,190.03,0,4,3,46.077,60.42,1.9382
CC(=O)CC(C)(C)C1CCCCC1,4.39,,,,,182.17,0,1,3,55.654,17.07,3.572
CCCCCCCC(=O)NC(CN1CCCC1)C(O)c1ccc2c(c1)OCCO2,1.86,0.21,,,,404.27,2,5,11,113.3725,71.03,3.4323
COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,3.14,0.0203,230,585.189,,284.07,2,5,2,77.8016,79.9,2.8798
Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1,3.59,,,,,240.08,3,3,0,71.1854,60.69,3.41822
O=c1[nH]cnc2ccccc12,0.77,,,,,146.05,1,2,0,42.3637,45.75,0.9231
Cc1ccnc2ccccc12,2.61,,,,,143.07,0,1,0,46.48,12.89,2.54322
CC(=O)NC(CC(=O)NC(CCC(=O)O)C(=O)O)C(=O)O,-1.77,,,,,304.09,5,5,9,66.2938,170.1,-1.6
Nc1nc(N)c(-c2ccccc2)s1,1.49,,,,,191.05,2,4,1,56.3748,64.93,1.9745
Oc1cc(Cl)c(Cl)c(Cl)c1Cl,4.21,,,,,229.89,1,1,0,48.1468,20.23,4.0058
Cc1ccc(C(C)C)cc2c(C)ccc1-2,5.29,,,,,198.14,0,0,1,66.627,0,4.53164
CC1=C2C(CC1)C(C)CCC1C2C1(C)C,4.53309,,,,,204.19,0,0,0,64.583,0,4.415
COc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,5.32,,,,,236.18,1,2,1,72.0588,29.46,3.9958
CN1CCc2cc3c(cc2C1O)OCO3,0.87,,,,,207.09,1,4,0,53.8588,41.93,0.8941
OC(CBr)C(O)C(O)C(O)CBr,-0.24,,,,,305.91,4,4,5,51.6152,80.92,-0.7802
CCC=CCC1=C(C)CCC1=O,2.84,,,,,164.12,0,1,3,50.989,17.07,3.0221
CCC12CCCN3CCc4c(n(c5ccccc45)C(=O)C1)C32,3.68,,,,,294.17,0,3,1,87.1575,25.24,3.7746
CN(C)CCc1c[nH]c2ccc(O)cc12,1.16,,,,,204.13,2,2,3,62.2215,39.26,1.9776
C=C(C)C1CNC(C(=O)O)C1CC(=O)O,-0.9,,,,,213.1,3,3,4,53.4733,86.63,0.326
Cc1cc(C)c(C=O)c(C)c1,2.24,,,,,148.09,0,1,1,46.0405,17.07,2.42436
COc1cc(OC)c2ccc(=O)oc2c1,1.82,,,,,206.06,0,4,2,55.588,48.67,1.8102
CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O,1.18,,,,,238.05,1,5,3,56.0193,89.9,1.2354
COC(C[Hg])CNC(=O)c1ccccc1OCC(=O)O.O,1.7,,,,,486.08,2,4,8,71.1238,116.36,0.0352
O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,3.24,0.0553,15.4,39.18222,,254.06,2,4,1,71.2496,70.67,2.8712
CN1C(=O)CCC1c1cccnc1,0.07,9.76E-07,0,,,176.09,0,2,1,48.982,33.2,1.3749
O=C1c2ccccc2-c2ccccc21,3.58,,,,,180.06,0,1,0,55.3105,17.07,2.898
CC(C)OC(=O)Cc1ccccc1,2.81139,,,,,178.1,0,2,3,51.374,26.3,2.1807
O=C(O)c1c(O)c(-c2ccccc2)nc2ccccc12,4.43,,,,,265.07,2,3,2,75.8031,70.42,3.3056
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1,2.94,,,,,268.07,1,4,2,76.1368,59.67,3.1742
O=C1c2ccccc2C(=O)C1(O)O,0.67,,,,,178.03,2,4,0,42.2716,74.6,-0.2535
CCOC(=O)c1cc(-c2ccccc2)nc2ccc(C)cc12,3.27,,,,,291.13,0,3,3,87.8725,39.19,4.38692
CCC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC(=O)C=C(C)C,4.2,,,,,322.12,0,6,6,83.5228,112.58,3.8881
CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1,3.54,,,,,279.16,2,3,2,78.0604,70.67,2.667
OC1OCCOC1O,-1.47,,,,,120.04,2,4,0,23.9176,58.92,-1.33
NNc1nnc(NN)c2ccccc12,1.25,,,,,190.1,4,6,2,55.1582,101.88,0.201
COc1c2ccoc2cc2oc(=O)ccc12,1.93,,,,,216.04,0,4,1,58.808,52.58,2.5478
Oc1cc2ccccc2c2ccccc12,3.91,0.005435,20.98,53.379414,,194.07,1,1,0,63.1188,20.23,3.6986
O=[N+]([O-])c1cc([N+](=O)[O-])c2ccc(S(=O)(=O)O)cc2c1O,2.94,,,,,313.98,2,7,3,68.7362,160.88,1.6085
Cc1cccc2c1ccc1cc(C(C)C)ccc12,5.54246,,,,,234.14,0,0,1,80.28,0,5.42482
CC=CC(=O)N(CC)c1ccccc1C,2.92,,,,,203.13,0,1,3,64.02,20.31,2.92402
O=C1C(C2Nc3ccccc3C2=O)=Nc2ccccc21,3.72,,,,,262.07,1,4,1,76.0507,58.53,2.6324
CCOP(=S)(OCC)Oc1cc(Cl)c(Br)cc1Cl,6.15,,,,,391.88,0,4,6,82.327,27.69,5.4322
CC(C)=CCOc1c2occc2cc2ccc(=O)oc12,2.3,,,,,270.09,0,4,3,77.182,52.58,3.8842
O=C(CS)Nc1ccccc1,1.47,,,,,167.04,2,2,2,48.9247,29.1,1.5549
Cc1cc(O)c2ccccc2c1O,2.34,,,,,174.07,2,2,0,52.0146,40.46,2.55942
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,2.9,,,,,254.06,2,4,0,67.8156,74.6,2.18162
O=C1c2cccc(O)c2C(=O)c2c(O)cc(CO)cc21,2.19,,,,,270.05,3,5,1,69.0014,94.83,1.3655
CN(Cc1ccccc1)C(=O)C(NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1,4.71,9.70E-05,3.377,8.5921011,,674.25,2,4,9,187.3174,83.44,8.2461
COc1ccc2cc1Oc1ccc(cc1)CC1c3c(cc4c(c3Oc3cc5c(cc3OC)CCN(C)C5C2)OCO4)CCN1C,5.55,,,,,606.27,0,8,2,170.701,61.86,6.8739
C=CC(=O)OCCOc1ccccc1,2.54,,,,,192.08,0,3,5,53.093,35.53,1.7946
Oc1ccc(O)c2c(O)cccc12,1.93,,,,,176.05,3,3,0,48.9424,60.69,1.9566
CC(C)Oc1ccccc1O,2.09,,,,,152.08,1,2,2,43.8708,29.46,2.1794
CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,1.46,,,,,246.13,0,3,0,66.722,43.37,2.4196
Cc1cc(C)c(C(=O)O)c(C)c1,2.63,,,,,164.08,1,1,1,47.6123,37.3,2.31006
CN1CCc2nc(C(=O)NC3CC(C(=O)N(C)C)CCC3NC(=O)C(=O)Nc3ccc(Cl)cn3)sc2C1,1.03,0.5,,,5.410977655,547.18,3,8,5,139.2486,136.63,1.2896
O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,3.52,0.00263,204,519.0372,,254.06,2,4,1,71.2496,70.67,2.8712
Oc1cccc2cc3cccc(O)c3c(O)c12,3.81,,,,,226.06,3,3,0,66.4484,60.69,3.1098
CC1CCC(C(C)CS)CC1S,3.35,,,,,204.1,2,2,2,62.296,0,3.2869
Cc1c(C(C)C)c(=O)n(-c2ccccc2)n1C,1.94,,,,,230.14,0,3,2,69.836,26.93,2.60782
OCCOCCOCCOCCOCCO,-0.49,,,,,238.14,2,6,13,57.4476,77.38,-0.9626
Cn1c(=O)c2c(ncn2CC(O)CO)n(C)c1=O,-1.1,0.6,,,,254.1,2,8,3,63.3076,102.28,-2.2131
O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,3.45,,,,,268.04,2,5,0,73.0916,83.81,3.1036
CN1CCN(C2Cc3ccccc3Sc3ccc(Cl)cc32)CC1,4.4,,,,,344.11,0,3,1,97.532,6.48,4.3358
CC(CN(C)C)CN1c2ccccc2S(=O)(=O)c2ccccc21,2.51,,,,,330.14,0,4,4,93.0598,40.62,3.1686
O=C(O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O,2.54,0.01,,,11.76350245,284.03,3,5,1,70.0379,111.9,1.5714
CC(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)C(C)C,2.76,0.97,,,,329.18,2,5,7,82.6465,101.93,2.683
CCC(NC(=O)c1cc(F)ccc1NS(=O)(=O)c1cccc2cccnc12)c1ccccc1,4.91,,,,,463.14,2,4,7,125.8917,88.16,5.0558
O=C(NC1CN2CCC1CC2)c1cc2ccoc2cn1,0.93,0.9917,,,,271.13,1,4,2,74.4272,58.37,1.6518
NCC(O)c1cccc(O)c1,-0.91,,,,,153.08,3,3,2,42.121,66.48,0.3843
COc1ccc(C(=O)Nc2nc3ccccc3c(NCc3ccccc3)c2C#N)cc1,4.02,,,,,408.16,2,5,6,121.1739,87.04,4.97948
CC1CCN(C(=O)CC#N)CC1N(C)c1ncnc2[nH]ccc12,0.89,0.6,,,,312.17,1,5,3,86.6707,88.91,1.54478
NC(=O)C1(N2CCCCC2)CCN(CCCN2c3ccccc3CCc3ccc(Cl)cc32)CC1,4.56,,,,,480.27,1,4,6,139.9484,52.81,4.7726
CNC1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21,1.37,,,,,371.17,1,6,5,104.4777,66.02,2.9549
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23,1.1,,,,,302.01,4,8,0,73.8772,141.34,1.3128
CN(C)C(=O)C1(N2CCCCC2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1,4.09,0.0127,13.6,34.60248,,600.26,0,5,7,163.5775,56.33,5.1601
CN(C)CCCN1c2ccccc2C(C)(C)c2ccccc21,4.85,,,,,294.21,0,2,4,95.189,6.48,4.4157
CC(CCC(=O)NCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CC(O)C12C,1.65,,,,,465.31,5,5,6,123.0469,127.09,2.5649
CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1,5.36,,,,,464.09,3,4,5,113.2386,92.35,5.5497
C=C1C2CCC3C2C(C)(C)CCCC13C,4.64,,,,,204.19,0,0,0,64.583,0,4.415
COc1cc2nccc(Oc3ccc(NC(=O)Nc4cc(C)on4)c(Cl)c3)c2cc1OC,4.31,0.01,,,6.254350853,454.1,2,7,6,120.2544,107.74,5.63812
CC(C)N(CCCCOCC(=O)NS(C)(=O)=O)c1cnc(-c2ccccc2)c(-c2ccccc2)n1,3.76,0.01,,,484.3328841,496.21,1,7,12,138.4255,101.49,3.898
CCc1ccc(C=O)cc1,2.02,,,,,134.07,0,1,2,41.2075,17.07,2.0615
CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O,3.53,0.0583,9.74,24.781482,,268.15,1,2,0,77.7068,37.3,3.7375
Cc1cc(C2(c3ccc(O)c(C)c3)C(=O)Nc3ccccc32)ccc1O,3.75744,,,,,345.14,3,3,2,100.6413,69.56,4.00114
CC=C(CCC(C)C1CCC2C3=CCC4C(C)C(O)CCC4(C)C3CCC21C)C(C)C,8.92,,,,,426.39,1,1,5,132.7398,20.23,8.1909
CC(CCC(=O)O)C1CCC2C3C(O)CC4CC(O)CCC4(C)C3CCC12C,3.01,,,,,392.29,3,3,4,108.6474,77.76,4.4779
CC1CCC2CC1C2(C)C,4.63,,,,,138.14,0,0,0,43.776,0,3.0786
O=C(CCCCCCCCCCCCC1CCCC1)Nc1ccc(S(=O)(=O)c2ccc(NC(=O)CCCCCCCCCCCCC3CCCC3)cc2)cc1,7.31,,,,,776.55,2,4,30,230.3192,92.34,14.1392
CC(=O)SC(C(=O)NC1Cc2ccccc2C2CCCC(C(=O)O)N2C1=O)C(C)C,2.47,0.319,5.55,14.120865,,432.17,2,5,5,113.8365,103.78,2.5386
CC1=C(CC=O)C(C)(C)CCC1,3,,,,,166.14,0,1,2,51.013,17.07,3.102
CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-],3.52,,,,,345.1,0,7,8,85.6556,123.66,2.5329
CCCCCCCCP(=O)(O)O,1.44,,,,,194.11,2,1,7,50.2871,57.53,2.5246
CC1(C(=O)O)CCC2(C)CCC3(C)C(=CC(=O)C4C5(C)CCC(O)C(C)(C)C5CCC43C)C2C1,3.62,,,,,470.34,2,3,1,133.0716,74.6,6.4126
O=[PH](Oc1ccccc1)Oc1ccccc1,3.52,,,,,234.04,0,3,4,63.1415,35.53,3.5341
CC1=CC(O)CC(C)(C)C1,2.91,,,,,140.12,1,1,0,42.7788,20.23,2.1136
CCOP(=O)(OCC)OC(=CCl)c1ccc(Cl)cc1Cl,3.81,,,,,357.97,0,4,7,82.2355,44.76,5.7283
CC12CCC(CC1)C(C)(C)O2,2.62,,,,,154.14,0,1,0,45.527,9.23,2.7441
COC(=O)c1c(C)cc(O)c(C)c1O,2.05,0.0335,268,681.8724,,196.07,2,4,1,50.5851,66.76,1.50124
CCC(=O)C1(c2cccc(O)c2)CCN(C)CC1,1.02,,,,,247.16,1,3,3,71.8138,40.54,2.3347
CC1=CCC23CC1C(C)(C)C2CCC3C,4.92,,,,,204.19,0,0,0,64.583,0,4.415
CCC(=O)OC1(c2ccccc2)CCN(C)CC1C,2.83,,,,,261.17,0,3,3,75.781,29.54,2.8067
C[n+]1ccc(-c2cc[n+](C)cc2)cc1,3.24166,,,,,186.11,0,0,1,54.23,7.76,1.0026
O=C(O)c1cccc(Cl)n1,1.5,,,,,156.99,1,2,1,36.2063,50.19,1.4332
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2)cc1,6.31,,,,,669.21,2,5,11,185.9356,114.99,6.808
CCC(=O)C(CCN(C)C)(c1ccccc1)c1ccccc1,3.75,,,,,295.19,0,2,7,92.133,20.31,3.9035
CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C3(C)C1C2C,3.54,,,,,430.31,1,4,0,118.1148,55.76,4.9728
C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,3.84,8.72E-08,172,437.6196,,218.17,0,1,1,67.133,17.07,3.9042
CS(=O)(=O)OCCOS(C)(=O)=O,-0.252996,,,,,217.99,0,6,5,41.5916,86.74,-1.0612
CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3C1C5,1.57,0.86,,,1721.656977,285.14,1,4,0,76.6708,49.77,1.6303
CC1OC(OC2C=C3CCC4C(CCC5(C)C(c6ccc(=O)oc6)CCC45O)C3(C)CC2)C(O)C(O)C1O,2.48,,,,,530.29,4,8,3,138.1102,129.59,3.0138
O=C(Cl)c1c(Cl)cccc1Cl,3.44,,,,,207.92,0,1,1,46.6455,17.07,3.3724
CSc1nc(N=[N+]=[N-])nc(NC(C)C)n1,3,,,,,225.08,1,6,4,59.1727,99.46,2.3556
C=C(C)C(=O)OC(C)C,2.25,,,,,128.08,0,2,2,36.042,26.3,1.5141
CC12CCC(O)CC1CCC1C2CCC2(C)C(c3ccc(=O)oc3)CC3OC312,2.98,,,,,384.23,1,4,1,104.9498,62.97,4.2583
COc1ccc2cc(S(=O)(=O)NC(CC(=O)NC(Cc3ccc(CN4C(C)CCCC4C)cc3)C(=O)N(C)C(C)C)c3ccc4c(c3)OCO4)ccc2c1,5.52,,,,,756.36,2,8,14,209.0452,126.51,6.344
CC=CC(=O)CCCC,2.57,,,,,126.1,0,1,4,39.346,17.07,2.3218
O=C(Nc1ccccc1)c1cc(Cl)ccc1O,4.05,,,,,247.04,2,2,2,67.512,49.33,3.2979
CC=CCC#N,0.12,,,,,81.06,0,1,1,25.044,23.79,1.47618
O=C(Cl)CCCCl,0.953079,,,,,139.98,0,1,3,30.814,17.07,1.7708
CCC=CCC=CCC=CCCCCCCCC(=O)O,6.46,,,,,278.22,1,1,13,86.8998,37.3,5.6605
CC[N+]1(CC)CCC(=C(c2ccccc2)c2ccccc2)C1C,5.2,,,,,306.22,0,0,4,99.1944,0,5.1373
CCCCCON=O,1.77,,,,,117.08,0,3,5,31.272,38.66,1.8746
CCOCOCC,0.84,,,,,104.08,0,2,4,28.119,18.46,1.0169
Nc1cccnc1,0.11,,,,,94.05,1,2,0,28.6494,38.91,0.6638
CC(C)(C)NCCO,0.41,,,,,117.12,2,2,2,34.8415,32.26,0.3668
Fc1ccccc1,2.27,,,,,96.04,0,0,0,26.4,0,1.8257
OCC1OC(OC2C(CO)OC(O)(CO)C2O)C(O)C(O)C1O,-3.37,,,,,342.12,8,11,5,68.6414,189.53,-5.3956
O=C1CNC(=O)N1,-1.68835,,,,,100.03,2,2,0,21.5414,58.2,-1.1742
N#CNC(=N)N,-1.15,,,,,84.04,3,2,0,20.6628,85.69,-1.04945
CCOc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2Cl)cc1,1.89,0.09,,,24.23995942,408.13,4,6,6,104.5892,99.38,1.8444
C[N+](C)(C)CC(O)CC(=O)[O-],-0.22,,,,,161.11,1,3,4,38.5302,60.36,-1.8065
CCCCN1C(=O)C(C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2,4.75,,,,,577.32,3,6,10,158.2928,119.41,4.58
CC(C)=CCCC(C)=CCCC(C)=CCO,4.91,,,,,222.2,1,1,7,72.4988,20.23,4.3979
CCCCCCCCCCCCCC[P+](CCCCCC)(CCCCCC)CCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,12,,,,,763.42,0,4,30,193.2006,82.38,13.5053
O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1,5.01,0.0142,7.69,19.565667,,436.1,1,5,9,103.1873,71.89,5.3209
Fc1ccc(Br)cc1,3.08,,,,,173.95,0,0,0,34.1,0,2.5882
CC(C)=CCCC(C)=CC(=O)O,2.99,,,,,168.12,1,1,4,50.0578,37.3,2.7637
CCC1C(O)C2C3CCC(C(C)CCC(=O)O)C3(C)CCC2C2(C)CCC(O)CC12,5.11,0.01,,,,420.32,3,3,5,117.8114,77.76,5.114
O=Cc1ccc(F)cc1,1.54,,,,,124.03,0,1,1,31.7875,17.07,1.6382
CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,2.31,0.46,10.12,25.748316,,277.1,1,2,1,76.7092,39.34,2.2089
CN(C)c1ccc(C=Cc2ccc([N+](=O)[O-])cc2)cc1,2.8,,,,,268.12,0,3,4,82.7934,46.38,3.8312
CC(Cl)CN(C)C,1.41,,,,,121.07,0,1,2,33.869,3.24,1.1753
CN(C)CCCl,1.19,,,,,107.05,0,1,2,29.274,3.24,0.7868
COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,2.6,4.14E-08,297,755.6571,,368.13,2,6,8,102.0166,93.06,3.3699
CC1CC(OC(=O)C(O)c2ccccc2)CC(C)(C)C1,4.36,,,,,276.17,1,3,3,78.0778,46.53,3.478
COC1C(OC(C)=O)CC(=O)OC(C)CC2OC2C=CC(=O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,3.04,,,,,841.45,2,17,12,208.3726,215.42,2.4328
CCCCN(CCCC)C(=O)N(CCCC)CCCC,4,,,,,284.28,0,1,12,88.174,23.55,4.9108
CC(C#N)CCC#N,-0.3,,,,,108.07,0,2,2,29.624,47.58,1.44986
O=C(O)c1cccc(C(F)(F)F)c1,2.95,,,,,190.02,1,1,1,38.4033,37.3,2.4036
Cc1cc(C)c(S(=O)(=O)O)cc1N=Nc1cc(S(=O)(=O)O)c2ccccc2c1O,2.47,,,,,436.04,3,7,4,105.334,153.69,4.07104
O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1,2.88,,,,,339.18,1,4,6,97.1328,49.77,2.9516
CCCCCCCCCCCCOCCO,5.4,,,,,230.22,1,2,13,69.7488,29.46,3.9162
CCCCC(C)C(=O)O,2.33,,,,,130.1,1,1,4,36.3248,37.3,1.8973
CC(S)C(C)S,1.58,,,,,122.02,2,2,1,36.896,0,1.623
Cc1ccc(O)c(O)c1,1.37,,,,,124.05,2,2,0,34.5086,40.46,1.40622
Nc1cccnc1N,-0.33,,,,,109.06,2,3,0,33.0618,64.93,0.246
COC(=O)OC(=O)OC,0.470026,,,,,134.02,0,5,0,25.895,61.83,0.5358
CCOc1ccc2nc(S(N)(=O)=O)sc2c1,2.01,,,,,258.01,1,5,3,62.1622,82.28,1.3424
O=C(Cc1ccccc1)c1ccccc1,3.18,,,,,196.09,0,1,3,60.9185,17.07,3.112
CC1=CCC(CC=O)C1(C)C,2.7,,,,,152.12,0,1,2,46.326,17.07,2.5678
CCC[N+](CCC)(CCC)CCC.[OH-],0.554974,,,,,203.22,0,1,8,62.8282,30,3.2664
C[N+](C)(C)CCO.Cn1c(=O)c2[n-]cnc2n(C)c1=O,-0.77,0.44,,,0.008553508,283.16,1,6,2,75.5302,91.22,-1.7257
C=CC(=O)OCC[N+](C)(C)C,0.8,,,,,158.12,0,2,4,44.0554,26.3,0.4218
OCCSCSCCO,0.61,,,,,168.03,2,4,6,43.9546,40.46,0.3949
CCCCn1cc[n+](C)c1.N#CN=C=[N-],-3.02,,,,,205.13,0,3,3,56.923,67.26,1.32348
CCC(C)(N)C#N,-1.11107,,,,,98.08,1,2,1,28.4964,49.81,0.63738
CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,3.14,,,,,299.19,3,3,7,89.8893,52.49,3.425
Cn1cnc([N+](=O)[O-])c1Sc1ncnc2nc[nH]c12,0.1,0.32,0,,,277.04,1,8,3,65.6691,115.42,1.1458
CCCC(CC)c1ccccc1,5.48,,,,,162.14,0,0,4,54.382,0,3.9803
O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,2.96,0.02426,18.69,47.552967,,270.05,3,5,1,72.9144,90.9,2.5768
O=[N+]([O-])c1ccc(F)cc1F,1.95,,,,,159.01,0,2,1,33.0124,43.14,1.873
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Cl,3.53,,,,,288.95,0,3,2,66.8795,43.1,4.33582
COc1cc(OC)c(OC)cc1C=O,1.4,,,,,196.07,0,4,4,51.4855,44.76,1.5249
CCCCCCCCN(C)CCCCCCCC,5.81,,,,,255.29,0,1,14,84.249,3.24,5.6392
CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,3.12,0.0414,0,,,454.12,2,7,8,112.172,116.21,3.5236
CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C,5.25,0.0741,29.4,74.80242,,411.31,2,3,0,120.0255,41.49,5.0019
CCCCCCCCCCCCCCCCOCCCOP(=O)(O)COC(CO)Cn1ccc(N)nc1=O,4.42,0.01,,,739.8897059,561.35,3,9,26,151.2605,146.13,5.2505
Cc1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)nc4c3)n2)cc1S(N)(=O)=O,2.65,0.01,,,1.989619377,437.16,2,8,5,121.3809,119.03,3.13904
CCc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2CN2CCN(c3ccc(OC)cc3)CC2)ccc1OCC(=O)O,6.91,,,,,657.19,1,8,12,171.5478,75.13,7.4778
CCC(CC)C(CO)NS(=O)(=O)c1ccc(Cl)s1,3.07,,35.53,90.398979,,311.04,2,4,7,74.5963,66.4,2.4769
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1,3.55,,,,,474.11,1,6,6,119.1887,59.51,5.0042
CCC1COC(=O)O1,0.03,,,,,116.05,0,3,1,26.512,35.53,0.9318
CCC(=O)C(=O)CC,0.76,,,,,114.07,0,2,3,30.596,34.14,0.9446
CNc1ncnc2[nH]cnc12,0.43,,,,,149.07,2,4,1,41.2304,66.49,0.3946
Cc1ncc([N+](=O)[O-])n1CCO,-0.02,0.96,3,7.6329,,171.06,1,5,3,40.7042,81.19,0.09202
COc1cc(NC(=O)CC(C)=O)c(OC)cc1Cl,1.87,,,,,271.06,1,4,5,68.4837,64.63,2.2748
O=C(Cl)c1cc(C(=O)Cl)cc(C(=O)Cl)c1,2.1,,,,,263.91,0,3,3,56.9925,51.21,2.8236
CO[Si](CCCS)(OC)OC,1.85,,,,,196.06,1,4,6,50.058,27.69,1.1844
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1(O)C(=O)CO,1.98,,,,,408.17,3,5,2,104.6894,94.83,2.165
Nc1nnn[nH]1,-1.28546,,,,,85.04,2,4,0,18.5901,80.48,-1.2181
CC1=CC(=O)C(=C(C)O)C(=O)O1,0.96,0.062,0,,,168.04,1,4,0,40.1848,63.6,0.8481
CCCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1,3.69,0.01,,,,585.96,2,8,11,126.7262,128.22,3.5727
O=C(O)CP(=O)(O)O,-0.84,,,,,139.99,3,2,2,24.5469,94.83,-0.7513
CC(=O)NCc1c(I)c(NC(C)=O)c(I)c(C(=O)O)c1I,1.15,,,,,627.79,3,3,4,103.3767,95.5,2.7931
O=S(=O)(O)c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)O,4.75456,,,,,916.27,10,20,22,239.8792,321.6,3.2768
Cc1ccc(Nc2ccc(Nc3ccc(C)cc3S(=O)(=O)[O-])c3c2C(=O)c2ccccc2C3=O)c(S(=O)(=O)[O-])c1.[Na+].[Na+],3.45202,,,,,622.05,2,10,6,144.5988,172.6,-1.61776
CC=C(C)C#N,0.1,,,,,81.06,0,1,0,25.044,23.79,1.47618
CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,5.03,,,,,407.16,0,4,4,107.569,9.72,4.9456
COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1,2.79,0.0608,35.3,89.81379,,629.16,1,9,8,159.2556,125.92,2.8683
C=CCc1ccc(C(C)C)cc1,4.39365,,,,,160.13,0,0,3,54.432,0,3.5385
O=CN1CCOCC1,-1.06,0.9528,0.4016,1.02179088,,115.06,0,2,1,28.456,29.54,-0.525
O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1,4.43,,,,,282.06,2,3,3,65.923,62.22,3.5422
CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,2.91,0.013,2.181,5.5491183,8.412336142,284.07,0,2,1,81.81,32.67,3.1538
CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12,4.1,,29.51,75.082293,,382.2,0,7,7,106.996,73.51,4.01042
CCC(C(=O)OCCN1CCOC(c2ccccc2)C1C)c1ccccc1,3.32,,,,,367.21,0,4,7,106.603,38.77,4.1854
CN(CCO)CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,-0.63,,,,,311.16,2,9,6,80.8046,105.52,-2.2813
CCCCC(CC)COC(=O)c1ccccc1C(=O)O,4.25,0.352,0,,,278.15,1,3,8,76.9898,63.6,3.758
COC(=O)c1ccccc1C(=O)O,1.14,0.372,0,,,180.04,1,3,2,44.7408,63.6,1.1714
CC(O)C(NC(=O)C1CSSCC(NC(=O)C(Cc2ccccc2)NC(=O)CN2CCN(CC(=O)[O-])CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC2)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1)C(=O)O.[Lu+3],-8.4,0.57,,,0.688299625,1606.51,14,25,26,359.0049,505.95,-7.3787
CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,4.05,0.16,,,13.19580078,336.22,0,2,6,103.827,23.55,4.1367
CCC(c1ccccc1)C1C(=O)Oc2ccccc2C1=O,3.62,0.57,,,,280.11,0,3,3,79.3715,43.37,3.5983
CCCCOc1ccc(N)cc1,1.46,0.165,28.4,72.25812,,165.12,1,2,4,51.2574,35.25,2.4477
CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccccc1,7.71,,,,,412.14,0,2,11,96.7565,26.3,6.1892
CC12CCC3C4CCC(=O)C=C4CCC3C1CCC2O,2.62,,,,,274.19,1,2,0,78.0998,37.3,3.4891
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,4.27,,,,,376.3,2,2,4,107.2576,57.53,5.5071
CC12CC(C=O)C(=O)CC1CCC1C2CCC2(C)C1CCC2(C)O,3.22,,,,,332.24,1,3,1,92.2948,54.37,3.7742
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,3.11,,,,,312.21,1,2,0,90.4928,37.3,3.8826
CCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,0.2,,,,,503.13,0,5,11,101.5266,91.19,4.5126
CCOC(=O)c1ccc(C2CCC(NCC(O)COc3ccc(O)c(NS(C)(=O)=O)c3)CC2)cc1,4.29,,,,,506.21,4,8,11,133.4733,134.19,2.9961
CC(CN(C)C)CN1c2ccccc2Sc2ccccc21,4.71,,,,,298.15,0,3,4,91.731,6.48,4.487
C=CCC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,5.7,,,,,300.25,1,1,2,91.4668,20.23,5.2564
CC1=C(C=O)C(C)(C)CCC1,2.52,,,,,152.12,0,1,1,46.396,17.07,2.7119
Cn1c(-c2ccccc2)cc(-c2ccccc2)[n+]1C,2.64,0.8513,0,,,249.14,0,1,2,77.461,8.81,3.1836
COC(=O)Nc1nc2cc(Sc3ccccc3)ccc2[nH]1,2.64,,,,,299.07,2,4,3,82.6864,67.01,3.8924
FC(C(F)(F)F)C(F)(F)F,1.85,0.4582,5.048,12.8436264,,170,0,0,0,17.006,0,2.4491
CNCCS(=O)(=O)O,-1.11,,,,,139.03,2,3,3,30.3423,66.4,-0.9064
C=CC(=O)CCCCC,2.44,,,,,126.1,0,1,5,39.346,17.07,2.3218
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,2.77,0.1142,14.59,37.121337,,293.09,0,5,4,75.601,57.01,3.1243
Cc1c(C)c2c(c(C)c1OC(=O)c1cccnc1)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,9.56,,,,,535.4,0,4,14,161.9215,48.42,9.74886
CC(=O)C(C)=O,-1.34,,,,,86.04,0,2,1,21.362,34.14,0.1644
CC[N+](CC)(CC)CCC(O)(c1ccccc1)C1CCCCC1,5.57,,,,,318.28,1,1,8,98.2812,20.23,4.7211
CC(C)(C)c1ccc(C(=O)CCCCl)cc1,4.1,,,,,238.11,0,1,4,69.4265,17.07,4.1858
CC(C)(CCl)C(=O)Cl,2.45,,,,,154,0,1,2,35.361,17.07,2.0168
C=CC(=O)OCC(C)OCC(C)OCC(C)OC(=O)C=C,2.17,,,,,300.16,0,6,11,77.735,71.06,1.6435
CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32,4.65,0.02,0.000936,0.002381465,,350.2,0,4,3,102.82,34.47,4.1483
COc1ccc2cc(CCC(C)=O)ccc2c1,3.08,0.01,,,12.61850421,228.12,0,2,4,69.502,26.3,3.37
CCCCCCCCCCCCI,6.57,,,,,296.1,0,0,10,70.731,0,5.3423
Nc1nc(Cl)nc2c1ncn2C1CC(O)C(CO)O1,0.02,0.9848,0,,19.01095787,285.06,3,8,2,66.365,119.31,-0.2974
CC(C)[N+](C)(C)CC(O)COc1cccc2ccccc12,2.53,,,,,288.2,1,2,6,87.5612,29.46,3.0643
CCOc1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],4.73,0.1218,0,,,361.03,0,4,5,80.7934,61.6,5.458
CC1CCc2cc(F)cc3c(=O)c(C(=O)O)cn1c23,1.6,,,,,261.08,1,3,1,68.1573,59.3,2.346
CCCCCCCCCI,5.16,,,,,254.05,0,0,7,56.88,0,4.172
Cc1cc(CC(=O)O)c(C)n1-c1ccc(Cl)cc1,3.1,,,,,263.07,1,2,3,71.5928,42.23,3.37464
CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C,3.41,0.0584,4.46,11.347578,,416.18,0,4,2,108.953,60.44,4.6076
Nc1cc(C(F)(F)F)ccc1S,1.99,,,,,193.02,2,2,0,43.1084,26.02,2.5763
Nc1ccccc1S(=O)(=O)c1ccccc1,2.11,,,,,233.05,1,3,2,62.7482,60.16,2.1016
Cc1ccc(S(=O)(=O)NC(CCCCN)C(=O)CCl)cc1,2.03,,,,,332.1,2,4,9,83.9209,89.26,1.57882
O=Cc1cc2ccccc2o1,2.31,,,,,146.04,0,2,1,41.6015,30.21,2.2453
CC(C)N(CCCl)C(C)C,2.67,,,,,163.11,0,1,4,47.698,3.24,2.344
CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2.01,,,,,376.2,2,4,1,98.5326,74.6,2.9233
C=CC(=O)OCC1CC2CC1C1CCC(COC(=O)C=C)C21,4.28,,,,,304.17,0,4,6,81.72,52.6,2.7432
C#CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C,5.81761,,,,,276.21,0,2,9,85.159,26.3,4.5178
COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-],4.48,,,,,340.99,0,5,4,80.9719,78.67,4.4805
CC(C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)=CC=CC=C(C)C=CC=C(C)C(=O)OC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,-1.31,,,,,976.38,14,24,18,227.4332,391.2,-5.2252
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(OC=O)c3ccccc3)C2SC1,0.05,,,,,490.07,2,11,9,115.5385,156.61,-0.0449
CC(=O)O[Si](C)(OC(C)=O)OC(C)=O,1.09,,,,,220.04,0,6,3,46.916,78.9,0.2444
O=C(CCl)c1ccc(Cl)cc1Cl,2.88,,,,,221.94,0,1,2,51.5125,17.07,3.4149
CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,3.82,0.06539,19.53,49.690179,,313.04,0,7,7,73.582,58.4,3.1887
CCCCCC=CCC1CC(=O)OC1=O,2.59,,,,,210.13,0,3,6,57.105,43.37,2.6027
Cc1ncc(CNC(=O)N(CCCl)N=O)c(N)n1,0.39,,,,,272.08,2,6,5,66.6381,113.57,0.79902
NCCCOCCOCCOCCCN,0.27,,,,,220.18,2,5,12,59.7998,79.73,-0.2662
Cc1c(Nc2ncccc2C(=O)O)cccc1C(F)(F)F,3.36,,,,,296.08,2,3,3,70.66,62.22,3.85062
CC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(O)CCC12,4.48,,,,,314.19,1,3,1,88.3748,46.53,3.8289
COc1ccc(C2Sc3ccccc3NC(=O)C2O)cc1,2.97,,,,,301.08,2,4,2,82.6705,58.56,2.8416
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Br,5.07,,,,,497.89,0,0,6,49.611,0,6.3482
NC(C(=O)O)C1CC(Cl)=NO1,-0.7,,,,,178.01,2,4,2,38.3892,84.91,-0.2605
Oc1ccc(C2(c3ccc(O)c(C4CCCCC4)c3)CCCCC2)cc1C1CCCCC1,7.82,,,,,432.3,2,2,4,131.7306,40.46,8.4434
CN1C2CCC(C)(C)C1CC(OC(=O)C(O)(c1cccs1)c1cccs1)C2,3.7,,,,,405.14,1,6,4,109.1048,49.77,4.2401
O=C(c1ccc(O)cc1)c1ccc(Cl)cc1,3.45,,,,,232.03,1,2,2,62.9913,37.3,3.2766
CC(C)(Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1)C(=O)O,4.36,0.01,,,9.210449674,318.07,1,3,5,83.6693,63.6,3.813
C1CS1,1.71,,,,,60,0,1,0,17.325,0,0.7332
N#CN,-0.82,,,,,42.02,1,2,0,9.8004,49.81,-0.57382
CC(C)(COC(=O)c1ccccc1)COC(=O)c1ccccc1,3.97,0.7388,,,,312.14,0,4,6,87.23,52.6,3.7266
O=C(OCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1,5.32,,,,,552.18,0,8,12,149.331,105.2,5.4008
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(O)c4ccccc4)C3SC2)s1,1.5,,,,,478.04,3,9,7,116.4563,132.72,1.41082
O=S(=O)([O-])c1cc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)ccc1C=Cc1ccc(Nc2nc(Nc3ccccc3)nc(N(CCO)CCO)n2)cc1S(=O)(=O)[O-].[Na+].[Na+],4.75464,,,,,960.24,8,22,22,236.1764,327.26,-3.4004
CC(C)(Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)C(=O)O,3.76,,,,,361.11,2,3,7,96.274,75.63,3.5545
CCOc1cc(OCC)c(C(=O)CCC(=O)O)cc1OCC,2.73,,,,,310.14,1,5,10,81.1493,82.06,2.9302
Cc1cccc2sc3nncn3c12,1.7,,,,,189.04,0,4,0,53.107,30.19,2.25242
COc1ccc2c(c1)c(CC(=O)O)c(C)n2-c1ccnc2cc(Cl)ccc12,4.66,0.01,1.4,3.56202,,380.09,1,4,4,106.2148,64.35,4.77622
O=C(O)c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1,2.8,,,,,404.14,4,4,7,111.538,115.73,3.0702
O=C(c1cc2ccccc2o1)N1CCN(Cc2ccccc2)CC1,2.47,,,,,320.15,0,3,3,93.8365,36.69,3.3908
CC=CC=O,0.68,,,,,70.04,0,1,1,20.878,17.07,0.7614
CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O,0.84,,,,,206.03,0,4,1,49.5204,80.52,0.8206
CCOC(=O)c1ccc(NC(=O)CN2CCCCC2)cc1,2.41,,,,,290.16,1,4,5,81.3192,58.64,2.2877
CC(C)(c1cc(Br)c(OCCO)c(Br)c1)c1cc(Br)c(OCCO)c(Br)c1,5.69,,,,,627.81,2,4,8,120.9736,58.92,5.8047
Cc1cc(C2CCCCC2)n(O)c(=O)c1,3.37,,,,,207.13,1,3,1,58.4495,42.23,2.44172
CCc1nc2c(C)nc(C)cc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(C)cc2)cc1,4.56,0.05,,,,491.2,2,6,7,136.3202,105.98,4.13876
O=C(O)C1(C(=O)O)CCC1.[NH2-].[NH2-].[Pt+2],0.1,1,,,,371.04,2,2,2,42.1244,141.6,1.7576
CC1=Nc2ccc3ccccc3c2C1(C)C,3.83,,,,,209.12,0,1,0,69.743,12.36,4.2234
CCC=CCCOC(=O)C(C)C,3.54,,,,,170.13,0,2,5,49.845,26.3,2.5419
CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,6.8,5.11E-08,3.48,8.854164,,526.98,1,2,9,63.2805,46.17,4.8926
O=C(C=Cc1cccc(S(=O)(=O)Nc2ccccc2)c1)NO,2,0.06,0.7,1.78101,754.7529322,318.07,3,4,5,82.6557,95.5,2.006
CC(C)(C)c1cc(CCC(=O)OCCSCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,9.42,,,,,642.4,2,7,12,186.8986,93.06,8.6728
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C,2.7,,,,,316.16,1,6,8,82.7795,84.42,1.74462
C=CCc1cc(S(=O)(=O)c2ccc(O)c(CC=C)c2)ccc1O,2.84,,,,,330.09,2,4,6,89.4674,74.6,3.3876
Cc1ncc(COP(=O)(O)O)c(C=O)c1O,-0.15,,,,,247.02,3,5,4,52.8594,116.95,0.51742
COc1c(Br)cc(Br)c(C)c1Br,4.48,,,,,355.8,0,1,1,60.831,9.23,4.29112
CCCCCCCCC(=O)OCC(C)OC(=O)CCCCCCCC,6.6,,,,,356.29,0,4,17,102.499,52.6,5.9625
Cc1nnc(-c2ccccc2)c(=O)n1N,0.83,0.693,0,,,202.09,1,5,1,56.6154,73.8,0.32752
COc1ccc(C(=O)c2ccc(O)cc2)c(OC)c1,2.76,,,,,258.09,1,4,4,71.0853,55.76,2.6404
CCc1cccc2c(CCO)c[nH]c12,2.97,,,,,189.12,2,1,3,58.4665,36.02,2.2651
Brc1ccc(Oc2ccc(Br)cc2Br)cc1,5.93977,,,,,403.8,0,1,2,76.058,9.23,5.7664
COC(=O)CCSCCC(=O)OC,1.11,,,,,206.06,0,5,6,50.591,52.6,0.8458
COc1ccc(Nc2ccccc2)c(C)c1,3.15,,,,,213.12,1,2,3,67.4557,21.26,3.74722
CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,5.12,,,,,234.2,1,1,1,74.8848,20.23,4.5496
C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)C)CC(O)CC1O,8.15,,,,,400.33,2,2,6,122.5786,40.46,6.5898
CC(C)NC(=O)NC(C)C,1.03,,,,,144.13,2,1,2,41.9394,41.13,1.1024
CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl,4.68,,141,358.7463,,371.94,0,4,7,81.7615,35.53,5.7691
O=C(Cn1cnnn1)NC1C(=O)N2C(C(=O)O)=C(CSc3nncs3)CSC12,-0.67,,,,,440.01,2,12,7,98.1345,156.09,-0.9445
CCCCCCc1ccc(-c2ccc(C#N)cc2)cc1,4.17,,,,,263.17,0,1,6,84.439,23.79,5.34808
CC(C)N(c1ccccc1)C(C)C,3.85,,,,,177.15,0,1,3,59.193,3.24,3.3098
CCCn1c(=O)[nH]c(=O)c2[nH]cnc21,0.33,0.55,,,3.13010343,194.08,2,4,2,51.2654,83.54,-0.1771
CC1(C)CCC(C)(C)c2cc(Cn3cccn3)c(C=Cc3ccc(C(=O)O)cc3)cc21,6.75,0.01,,,213.3521032,414.23,1,3,5,125.3863,55.12,6.149
CC1(C)CC(N=C=O)CC(C)(CN=C=O)C1,1.87,,,,,222.14,0,4,3,60.637,58.86,2.243
Nc1ncnc2c1ncn2C1CCC(CO)O1,-0.25,,,,,235.11,2,7,2,59.9652,99.08,0.0784
CCN(CC)CCNC(=O)c1cc(Br)c(N)cc1OC,2.83,0.6,,,,343.09,2,4,7,85.2276,67.59,2.1115
COC(=O)c1cc(Cl)c(NC(C)=O)cc1OC,1.77,,,,,257.05,1,4,3,63.6472,64.63,2.0936
COC(=O)c1ccc(NC(C)=O)cc1OC,1.38,,,,,223.08,1,4,3,58.6372,64.63,1.4402
CCOC(=O)CC(=O)C(=O)OCC,0.33,,,,,188.07,0,5,5,42.89,69.67,0.0718
Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1,5.27,0.01,,,6598.360656,534.21,0,6,6,155.429,38.74,5.4241
Cc1ccc(S(=O)(=O)N=C=O)cc1,0.8,,,,,197.01,0,3,2,46.4863,63.57,1.01952
OC1(c2ccccc2)CCNCC1,0.84,,,,,177.12,2,2,1,52.4425,32.26,1.2576
CN1C2CCC1CC(OC(=O)c1cc(Cl)cc(Cl)c1)C2,3.22,,,,,313.06,0,3,2,79.4725,29.54,3.7754
C=CC(=O)OCCOCCOC(=O)C=C,0.58,,,,,214.08,0,5,8,53.131,61.83,0.4614
NC(COP(=O)(O)O)C(=O)O,-2.35,,,,,185.01,4,4,4,33.6073,130.08,-1.4924
NCCNCCNCCNCCNCCN,0.220101,,,,,232.24,6,6,13,69.5876,100.16,-2.7378
O=C(O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(C(F)(F)F)c1,4.12,,,,,458.19,4,5,11,110.9402,107.22,3.5604
COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,2.43,0.00942,1.05,2.671515,,308.04,2,5,4,74.3479,100.9,1.8785
CCCC1CCC(=O)CC1,2.53,,,,,140.12,0,1,2,41.873,17.07,2.5458
CC(C)(C)NCCNC(C)(C)C,2.86,,,,,172.19,2,2,3,55.5114,24.06,1.7626
Cc1cc(C(C)(C)C)c(O)c(C)c1Cn1c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c(=O)n(Cc2c(C)cc(C(C)(C)C)c(O)c2C)c1=O,5.95019,,,,,699.42,3,9,6,205.3704,126.69,7.17642
CCCC[N+](C)(CCCC)CCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,480.16,0,4,11,98.818,82.38,4.8926
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,9.17654,,,,,712.58,0,3,18,224.487,35.53,14.57166
O=C(C=Cc1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO,2.78,0.23,23.62,60.096366,,379.19,4,4,9,109.7707,88.59,2.7235
Cc1[nH]c2ccccc2c1CCNCc1ccc(C=CC(=O)NO)cc1,2.49,0.1,,,,349.18,4,3,7,103.8516,77.15,3.32722
CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-],5.2,,7.214,18.3545802,,281.14,1,5,6,77.2175,98.31,3.72034
COc1cc(CNC(=O)CCCCC=CC(C)C)ccc1O,3.35,,,,,305.2,2,3,9,88.9515,58.56,3.7896
S=C=Nc1ccc(N=C=S)cc1,3.3,,,,,191.98,0,4,2,55.814,24.72,3.1552
CCCCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,3.42,,,,,587.23,0,5,17,129.2286,91.19,6.8532
CCCCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.38,,,,,559.2,0,5,15,119.9946,91.19,6.073
CCCCCCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,1.3,,,,,531.17,0,5,13,110.7606,91.19,5.2928
NCCC(O)(P(=O)(O)O)P(=O)(O)O,-1.35,0.7,,,0.651509705,235,6,4,4,42.7094,161.31,-1.6633
CCO[Si](CCCSSSSCCC[Si](OCC)(OCC)OCC)(OCC)OCC,5.15,,,,,538.14,0,10,23,140.21,55.38,6.5412
CCCC(NC(=O)C1C2CCCC2CN1C(=O)C(NC(=O)C(NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1,2.58,0.325,,,13.13785225,679.41,4,8,13,180.5893,179.56,2.4459
CSc1ccc(Oc2ccc(S(N)(=O)=O)cc2CN(C)C)cc1C,3.46,,,,,366.11,1,5,6,98.2402,72.63,3.21822
O=C(O)C=C(CC(=O)O)C(=O)O,-0.22,,,,,174.02,3,3,4,35.6074,111.9,-0.4433
C=CC(=O)OCCn1c(=O)n(CCOC(=O)C=C)c(=O)n(CCOC(=O)C=C)c1=O,0.846634,,,,,423.13,0,12,12,102.69,144.9,-1.6407
CCCC(=O)Nc1ccc(O)c(C(C)=O)c1,1.15,,,,,221.11,2,3,4,61.649,66.4,2.3334
CC(=O)c1ccc(O)c(C(N)=O)c1,0.57,,,,,179.06,2,3,2,46.6292,80.39,0.6937
O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl,4.02,,,,,329.95,1,4,5,77.3443,63.6,3.7493
O=C(c1ccco1)N1CCNCC1,0.22,,,,,180.09,1,3,1,47.4812,45.48,0.325
CC(C)OCC1CO1,0.59,,,,,116.08,0,2,3,30.828,21.76,0.8102
CCc1ncnc2cc(OC)c(OC)cc12,2.27,,,,,218.11,0,4,3,62.02,44.24,2.2094
O=[N+]([O-])c1ccc(O)c2ncccc12,1.99,,,,,190.04,1,4,1,50.0622,76.26,1.8486
CCc1cc2c(s1)-n1c(C)nnc1CN=C2c1ccccc1Cl,2.84,,,,,342.07,0,5,2,94.146,43.07,4.20402
CCCCCCOc1ccc(N)cc1,3.63,0.0252,79.3,201.76299,,193.15,1,2,6,60.4914,35.25,3.2279
CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)OC1OC(=O)c2ccccc21,1.23,,,,,481.13,2,8,5,122.0836,128.03,1.6459
O.O=P([O-])([O-])OCC(O)CO.[Ca+2],-2.56896,,,,,227.97,2,6,4,36.0189,144.38,-4.0206
Nc1nc(=O)c2ncn(CCC(CO)CO)c2[nH]1,-0.86,0.84,,,,253.12,4,7,5,64.8397,130.05,-1.3073
O=P1(N(CCCl)CCCl)NC(OO)CCO1,1.2,,,,,292.01,2,4,6,61.826,71.03,1.6997
CC(NN)c1ccccc1,0.86,,,,,136.1,2,2,2,42.1801,38.05,1.2109
C=CCCCCCCC=O,3.26093,,,,,140.12,0,1,7,43.963,17.07,2.7119
ClC1=C(Cl)C2(Cl)C3C(Cl)C(Cl)C(Cl)C3C1(Cl)C2(Cl)Cl,6.19852,,,,,439.76,0,0,0,86.24,0,5.9001
CC(C)OC(=O)c1cc2c(OCC(O)CNC(C)(C)C)cccc2[nH]1,1.75,,,,,348.2,3,5,7,98.1077,83.58,2.8609
NNc1cc2c(nn1)CCN(C(=O)c1ccccc1)C2,1.57,,,,,269.13,2,5,2,74.7286,84.14,0.9607
CCNC(=O)C1CC(C)CCC1C(C)C,3.89,,,,,211.19,1,1,3,63.5167,29.1,2.8309
CCC(O)C(C)(C)C,1.94,,,,,116.12,1,1,1,35.7528,20.23,1.8034
COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)O)c1,0.83,,,,,274.01,1,6,3,58.9356,106.97,0.5065
CN1CCC(=C2c3ccccc3CCc3cccnc32)CC1,3.59,,,,,290.18,0,2,0,90.84,16.13,3.7077
C=C1c2cccc(O)c2C(=O)C2C(=O)C3(O)C(=O)C(C(N)=O)C(=O)C(N(C)C)C3C(O)C12,-0.51,,,,,442.14,4,9,2,108.0783,175.3,-1.6915
COc1cc2c(cc1OC)C(c1ccccc1)CN(C)CC2,3.63,,,,,297.17,0,3,3,89.032,21.7,3.3236
NCCCCC1NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(c2ccccc2)NC(=O)C2CC(OC(=O)NCCN)CN2C(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(OCc3ccccc3)cc2)NC1=O,2.67,0.12,,,5.73743803,1046.5,9,11,17,288.4667,281.2,3.3685
Nc1nc(N)c2nc(-c3ccccc3)c(N)nc2n1,0.98,0.333,0,,3525.297619,253.11,3,7,1,73.8012,129.62,0.8334
Cc1c(C)c2ccc(OCCCN3CCN(Cc4ccc(Cl)cc4)CC3)cc2oc1=O,4.35,0.05,,,,440.19,0,5,7,125.239,45.92,4.64994
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,2.88,0.02,12.07,30.709701,,360.13,0,7,5,93.7854,108.1,2.7792
O=Cc1cccc(Oc2ccccc2)c1,3.38,,,,,198.07,0,2,3,58.3455,26.3,3.2914
CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,5.7,0.00458,19.7,50.12271,,349.17,0,4,5,98.456,59.32,5.26898
CC(C)=CC1C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,5.95,,,,,375.18,0,4,6,107.596,59.32,5.82518
Clc1ccccc1N1CCNCC1,2.13,,,,,196.08,1,2,1,56.5347,15.27,1.7496
OC1(c2ccc(Cl)cc2)CCNCC1,2.23,,,,,211.08,2,2,1,57.4525,32.26,1.911
O=CC=Cc1ccco1,1.15,,,,,122.04,0,2,2,33.806,30.21,1.4917
CC(C)(C)NC(=O)NC(C(=O)N1CC2C(C1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C,1.78,0.25,,,,519.34,4,5,8,139.0155,150.7,1.7112
CCOC(=O)c1ccc(O)c(O)c1,0.94,,,,,182.06,2,4,2,45.7281,66.76,1.2745
CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.O.O.[Cr].[Cr].[Cr],0.06,,,,,611.99,7,7,0,100.3962,324.1,-1.0206
CCOC(=O)C(C)(C)C,2.26,,,,,130.1,0,2,1,36.088,26.3,1.5956
O.O=C([O-])CC([S-])C(=O)[O-].[Au+].[Na+].[Na+],1.14,,,,,407.93,0,5,3,29.3978,111.76,-10.0274
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Cl,2.5,,,,,269.97,0,4,2,49.7628,86.28,3.1752
O=C(Cl)c1ccccc1F,2.26,,,,,157.99,0,1,1,36.5835,17.07,2.2047
Clc1ccnc(Cl)n1,1.06,,,,,147.96,0,2,0,32.052,25.78,1.7834
Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,2.08,,,,,206.03,1,3,1,42.5108,69.16,2.1958
CC=CC(=O)Oc1c(C(C)CCCCCC)cc([N+](=O)[O-])cc1[N+](=O)[O-],3.01,,,,,364.16,0,6,10,97.3738,112.58,5.0584
CCCC(C)C(=O)OCC,2.54,,,,,144.12,0,2,4,40.705,26.3,1.9857
CN1C(=O)N(C)C(O)C1O,-0.99,,,,,146.07,2,3,0,32.9356,64.01,-1.3796
O=C(NCNC(=O)NC1C(=O)NC(=O)N1CO)NC1C(=O)NC(=O)N1CO,-0.86,,,,,388.11,8,8,6,80.7048,221.54,-4.8023
CCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OC)CCC12,8.1,,,,,328.24,0,2,4,97.642,18.46,5.3465
O=C(O)C(=O)Cc1c[nH]c2ccccc12,1.52,,,,,203.06,2,2,3,54.6455,70.16,1.3641
CNC(=O)ON=C(CSC)C(C)(C)C,2.75,,,,,218.11,1,4,3,60.8127,50.69,2.1075
COc1ccc(N)cc1N,0.6,,,,,138.08,2,3,1,41.8188,61.27,0.8596
CCCCCCCC=CC=O,3.54,,,,,154.14,0,1,7,48.58,17.07,3.102
O=C(NOCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,3,,3.744,9.5258592,,482,4,5,7,95.2685,90.82,2.4667
Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1,3.14,,,,,228.08,0,3,0,66.467,43.35,3.46446
CCOc1c(N2CCOCC2)cnn(C)c1=O,0.07,,,,,239.13,0,6,3,63.679,56.59,0.0156
CC(N)C(=O)NCC(=O)NC1CSSCC(C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(Cc2ccccc2)NC(=O)C(C(C)O)NC(=O)C(CCCCN)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccccc2)NC(=O)C(CC(N)=O)NC(=O)C(CCCCN)NC1=O,2.54,,,,,1636.72,22,23,26,424.8896,613.23,-4.9136
CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C1C2=O,-2.2,0.8,,,0.959629615,556.29,6,10,6,149.1628,176.66,1.3223
CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,1.59,0.749,1.1,2.79873,,232.08,1,4,2,63.3733,72.19,1.42302
ClC1OCCOC1Cl,1.26,,,,,155.97,0,2,0,31.186,18.46,1.163
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)C3=CCC=CC3)C2SC1,1,0.95,,,1.434891107,349.11,3,5,4,89.7909,112.73,0.3486
COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,4.75,,0.9947,2.53081521,,562.33,1,8,10,161.5037,92.29,5.0345
COC(=O)CCC(=O)O,0.17,,,,,132.04,1,3,3,28.8858,63.6,0.0242
c1coc(-c2nc3ccccc3[nH]2)c1,2.67,,,,,184.06,1,2,1,53.7957,41.82,2.8229
Cc1occc1C(=O)Nc1ccc(C(=O)N2CCC(F)(F)C(=CC(=O)N3CCC(N4CCCCC4)CC3)c3ccccc32)cc1,5.14,,,,,616.29,1,5,5,168.5257,86.1,6.38642
O=C(CCCCl)c1ccc(F)cc1,2.76,,,,,200.04,0,1,4,50.6845,17.07,3.0274
O=C(O)CNC(=O)c1ccc(CO)o1,0.16,,,,,199.05,3,4,4,44.5998,99.77,-0.4137
CCCCCCCCCOC(=O)c1ccc(O)cc1,4.64,,,,,264.17,1,3,9,76.3823,46.53,4.2996
O=C1OCC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,4.35132,,,,,353.83,0,2,0,68.276,26.3,3.6211
N#CC1(N2CCCCC2)CCCCC1,2.34,,,,,192.16,0,2,1,56.853,27.03,2.69878
O=S(=O)(O)c1cc(O)c2c(N=Nc3ccc(Nc4ccccc4)c4c(S(=O)(=O)O)cccc34)cc(S(=O)(=O)O)cc2c1,2.92,,,,,629.02,5,10,7,152.9053,220.09,5.5977
O=C(O)Cn1c2ccccc2c(=O)c2ccccc21,2.58,,,,,253.07,1,3,2,73.3498,59.3,2.2393
CCN(CC)CCOC(=O)c1ccc(N)cc1Cl,2.86,,,,,270.11,1,4,6,73.9349,55.56,2.4208
CN(C)CCCN(C)CCCN(C)C,0.21,0.0383,0,,,201.22,0,3,8,63.839,9.72,0.8216
CCCC(=O)C(C)=O,0.75,,,,,114.07,0,2,3,30.596,34.14,0.9446
CC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)C)c1,4.34207,,,,,323.2,1,4,1,97.9298,50.94,4.7211
CC1CCC(C(C)(C)S)C(=O)C1,3.06,,,,,186.11,1,2,1,54.577,17.07,2.7001
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccccc2S(=O)(=O)O)cc1,4.82,,,,,749.17,3,7,12,195.7502,169.36,6.0547
O=[N+]([O-])c1ccccc1C(F)(F)F,2.58,,,,,191.02,0,2,1,38.0984,43.14,2.6136
Clc1ccc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c1Cl,7.12,,0.00027,0.000686961,,357.84,0,0,1,81.938,0,7.274
CC(=O)C1CCC2C3CCC4CC(C)(O)CCC4(C)C3CCC12C,4.28,,,,,332.27,1,2,1,96.5218,37.3,4.9853
CCOC(=O)C(F)(F)F,1.18,,,,,142.02,0,2,1,22.688,26.3,1.1118
C#CC1(OC(=O)CCCCCC)CCC2C3CCC4=CC(=O)CCC4C3CCC21C,7.3,,,,,410.28,0,3,6,118.508,43.37,6.0138
Nc1cc(N2CCCCC2)nc(N)[n+]1[O-],1.24,1,,,,209.13,2,5,1,58.0858,95.11,-0.1303
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO,2.35,,,,,376.2,2,4,2,98.4846,74.6,2.7808
CCOc1cc(OP(=S)(OC)OC)nc(CC)n1,0.42,,,,,292.06,0,7,7,71.51,62.7,2.3338
CCNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CC(C)C)NC(=O)CNC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,2.33,,,,,1152.58,16,14,30,300.9741,429.04,-2.64313
CCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,447.07,0,5,7,83.0586,91.19,2.9522
CC(=O)c1sc(C)nc1C,1.3,,,,,155.04,0,3,1,41.5925,29.96,1.96254
CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1,3.42,0.069,2,5.0886,,356.09,1,2,4,97.8922,54.37,4.3655
CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,4.54,,,,,410.2,1,5,7,119.5013,43.78,4.9764
CC(COc1ccccc1)NN,2.3,,,,,166.11,2,3,4,48.7221,47.28,0.9172
O[n+]1ccccc1S,0.58,,,,,128.02,2,2,0,31.0735,24.11,0.5001
CCOC(=O)C1(c2ccccc2)CCN(CCC(C#N)(c2ccccc2)c2ccccc2)CC1,5.23,,,,,452.25,0,4,8,134.321,53.33,5.48328
Cc1ccccc1OCC(O)CNCCOc1ccc(C(N)=O)cc1,2.22,0.089,,,,344.17,3,5,10,96.0054,93.81,1.50222
O=C(Nc1ncc([N+](=O)[O-])s1)c1cccs1,1.45,,,,,254.98,1,6,3,61.0406,85.13,2.3651
CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)OC3=O)cc1,4.88,,,,,520.12,0,8,6,137.536,105.2,6.2183
O=P(O)(O)OCC1OC(O)(COP(=O)(O)O)C(O)C1O,-1.44,,,,,340,7,8,6,57.8286,203.44,-2.9858
N#Cc1ccccc1-c1cc(-c2ccccn2)cn(-c2ccccc2)c1=O,2.98,0.05,,,1.333797263,349.12,0,4,3,105.421,58.68,4.43818
NCC=CC(=O)O,-1.77,,,,,101.05,2,2,2,25.8302,63.32,-0.4141
CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1ccnc1,3.51,,,,,292.1,0,4,4,77.806,44.12,3.7293
O=c1n(Cc2nc3ccccc3n2CCCO)c2cnccc2n1C1CC1,2.22,,15.75,40.072725,,363.17,1,7,6,102.8018,77.87,2.3133
CCN(CC)c1ccc(N=Nc2ccc(S(=O)(=O)N(C)C)cc2)c(S(=O)(=O)NCC[n+]2ccccc2)c1,2.83,,,,,545.2,1,7,12,143.3193,115.39,3.4645
O=C(NNCS(=O)(=O)O)c1ccncc1,0.38,,,,,231.03,3,5,4,51.2545,108.39,-0.8387
CC(=O)Nc1ccc(NC(=S)NC(=O)c2ccc(C(C)(C)C)cc2)cc1,3.27742,,,,,369.15,3,3,3,109.5746,70.23,4.0693
CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,-0.6,,,,,240.15,4,5,4,64.5401,85.61,0.701
F[Sn](c1ccccc1)(c1ccccc1)c1ccccc1,6.74,,,,,370.02,0,0,3,85.09,0,2.623
CC(C)OC(=O)C(C)NP(=O)(COC(C)Cn1cnc2c(N)ncnc21)Oc1ccccc1,1.6,0.2,,,87.85038629,476.19,2,10,11,123.6516,143.48,2.9729
CCC(N)c1ccccc1,1.86,,,,,135.1,1,1,2,43.6614,26.02,2.0964
NCCCC(N)CC(=O)NC1CNC(=O)C(C2CC(O)NC(N)=N2)NC(=O)C(=CNC(N)=O)NC(=O)C(CO)NC(=O)C(CO)NC1=O.O=S(=O)(O)O,-5.41,,,,,783.29,17,17,10,178.077,467.46,-9.5356
COc1c(N2CC(C)CC(N)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3)c12,2.22,0.84,,,,371.18,2,6,4,103.9597,97.79,2.2167
CCOC(=O)NNc1nncc2ccccc12,1.83,,,,,232.1,2,5,3,63.3184,76.14,1.7028
O=P1(NCCCl)OCCCN1CCCl,0.86,1,,,,260.02,1,2,5,59.1912,41.57,1.884
CCCCCc1ccco1,4.23,,,,,138.1,0,1,4,41.937,13.14,3.0123
C=CCN(CC=C)C(=O)C(Cl)Cl,1.74,,,,,207.02,0,1,5,52.468,20.31,1.9907
CCCOc1ccccc1-c1nc2[nH]nnc2c(=O)[nH]1,1.2,,,,,271.11,2,5,4,73.5264,96.55,1.497
C=C(C)C(=O)OCCNC(C)(C)C,1.46,,,,,185.14,1,3,4,53.5287,38.33,1.4938
Nc1nnc(-c2ccc([N+](=O)[O-])o2)o1,0.767025,,,,,196.02,1,7,2,43.0668,121.22,0.82
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1,0.61,,,,,294.08,2,6,4,74.9839,107.2,1.17662
CC(C)(Oc1ccc(C2CCCc3ccccc32)cc1)C(=O)O,6.09,,,,,310.16,1,2,4,90.0078,46.53,4.3968
C=S(=C)(Cl)c1cccc2c1C=CC(=[N+]=[N-])C2=O,2.56708,,,,,264.01,0,1,1,74.3849,53.47,2.7482
CC(C)(C)CC(C)(C)c1ccc(O)c(Cc2ccc(Cl)cc2Cl)c1,6.99,,,,,364.14,1,1,4,104.4728,20.23,7.0036
CCN(CC)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1,2.41,,,,,340.23,2,2,3,101.0194,51.37,2.9317
C#CC(C)N(C)C(=O)Nc1ccc(Cl)cc1,3,,,,,236.07,1,1,2,66.5287,32.34,2.8254
CCOC(=O)OC(C)OC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,0.43,,,,,465.16,2,9,7,115.0541,137.26,1.2958
Clc1cc(Cl)nc(Cl)n1,2.21,,,,,181.92,0,2,0,37.062,25.78,2.4368
Cc1nnc(C(C)C)n1C1CC2CCC(C1)N2CCC(NC(=O)C1CCC(F)(F)CC1)c1ccccc1,3.65,0.25,,,,513.33,1,5,8,139.4827,63.05,5.95092
O=C1CCCC=CCCCCCCCCCC1,6,,,,,236.21,0,1,0,74.168,17.07,5.1966
O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,0.03,,,,,324.11,0,8,5,77.1904,110.65,0.6747
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,3.54,0.000992,0,,,463.97,1,1,7,48.3198,37.3,5.0804
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2.06,0.00164,0,,,363.98,1,1,5,38.4258,37.3,3.8098
CCC(=O)OC1CCC2C3CCc4cc(O)ccc4C3CCC12C,4.91,,,,,328.2,1,3,2,92.8948,46.53,4.5701
O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21,3.9,,,,,459.16,0,6,4,128.435,45.25,4.3624
CCCCCCCC[N+](C)(CCCCCCCC)CCCCCCCC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,4.53,,,,,648.34,0,4,23,154.222,82.38,9.5738
O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)cc2)cc1,2.67,,,,,316.09,2,4,8,82.4096,93.06,2.9309
CC=C(C)C(=O)OCc1ccccc1,3.04,,,,,190.1,0,2,3,55.669,26.3,2.696
NS(=O)(=O)c1ccccc1OC(F)(F)F,1.27,,,,,241,1,3,2,44.4982,69.39,1.2326
NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)C(O)C(O)C2O)C(O)C1OC1OC(CO)C(O)C(N)C1O,-1.51,0.88,,,0.45838648,585.29,13,17,10,131.4257,331.94,-8.4242
CCCCCCCCCCCCCCCC(=O)OCCC1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,7.87,,,,,713.43,0,7,23,204.5548,70.16,10.0563
C=C(C)c1cccc(C(=C)C)c1,4.04,,,,,158.11,0,0,2,55.858,0,3.7528
O=S1OCCO1,-0.89,,,,,107.99,0,3,0,20.0464,35.53,-0.3881
O=C(O)c1cccc(Oc2ccccc2)c1,3.91,0.00716,0,,,214.06,1,2,3,59.9173,46.53,3.1771
O=S1(=O)CC(Cl)(Cl)C(Cl)(Cl)C1,2.87,,,,,255.87,0,2,0,47.5278,34.14,1.7626
CCc1ccc2c(c1)N(CC(C)CN(C)C)c1ccccc1S2,5.32,,,,,326.18,0,3,5,101.109,6.48,5.0494
CN(C(=O)C(Cl)Cl)c1ccc(OC(=O)c2ccco2)cc1,2.24,,,,,327.01,0,4,4,79.0125,59.75,3.2653
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)COc2ccc(OC)cc2)C1OC,4.16,,,,,578.26,1,9,8,153.7547,108.55,3.9191
CC(=O)Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3ccccc3)c(O)c12,1.06,,,,,465.03,4,8,5,110.1637,182.79,3.4126
ClC1=C(Cl)C2(Cl)C3CC=CC3C1(Cl)C2(Cl)Cl,5.50593,,,,,335.86,0,0,0,71.074,0,5.0242
CNC1C(OC2OC(CO)C(N)C(O)C2O)OC2CC(N)C(OC3C(N)CC(N)C(O)C3O)OC2C1O,-1.83,,,,,539.28,11,16,6,123.0441,283.64,-6.9493
NCc1cccnc1,-0.32,,,,,108.07,1,2,1,32.1284,38.91,0.5403
CCN(CC)N(O)N=O,-0.86,,,,,133.09,1,4,4,32.3415,56.14,0.6158
COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O.O=C(O)C(O)C(O)C(=O)O,2.55,,,,,935.47,8,19,14,227.5894,315.04,0.32
CC=CC(=O)O,0.72,,,,,86.04,1,1,1,22.4498,37.3,0.6471
C[N+](C)=CCl,0.49,,,,,92.03,0,0,0,24.0254,3.01,0.5256
O=C(O)C1CCC1,0.67,,,,,100.05,1,1,1,24.9768,37.3,0.8711
CCCCCCCCCCNCCNC1(C)CC(OC2C(Oc3c4cc5cc3Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C5NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(CC(C)C)NC)C(O)c5ccc(c(Cl)c5)O4)c4ccc(O)c(c4)-c4c(cc(O)c(CNCP(=O)(O)O)c4O)C(C(=O)O)NC3=O)OC(CO)C(O)C2O)OC(C)C1O,-6.2,0.07,,,0.813502565,1753.64,23,28,30,432.3375,598.09,2.6922
N#CCC(=O)O,-0.76,,,,,85.02,1,2,1,17.8658,61.09,-0.01532
O=C1NC(O)C(O)N1,-1.23168,,,,,118.04,4,3,0,23.681,81.59,-2.064
Cc1c(-c2ccccc2)oc2c(C(=O)OCCN3CCCCC3)cccc2c1=O,3.45,,,,,391.18,0,5,5,113.2305,59.75,4.41112
CC(C)(C)NCC(O)c1cc(Cl)c(N)c(Cl)c1,1.11,,,,,276.08,3,3,3,73.5899,58.28,2.9971
COCC(C)N,0.23,,,,,89.08,1,2,2,25.5254,35.25,-0.02
Nc1ccc(F)cc1,1.15,,,,,111.05,1,1,0,30.8124,26.02,1.4079
C1CN(P2(N3CC3)=NP(N3CC3)(N3CC3)=NP(N3CC3)(N3CC3)=N2)CCO1,1.54,,,,,431.16,0,10,6,108.301,64.6,1.7488
Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O,2.44,,10.96,27.885528,,397.17,1,8,3,115.6514,104.51,2.77274
CCCC1(c2ccccc2)C(=O)N(C)C(=O)N=C1O,2.5,,,,,260.12,1,2,3,71.2578,69.97,2.273
CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,3.68,0.31,,,,351.13,0,5,3,99.545,46.31,3.3333
CCN(O)CC,-0.17,,,,,89.08,1,2,2,24.7075,23.47,0.7174
O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,1.02,,,,,429.98,2,8,6,94.75,195.02,2.1668
CCn1cc[n+](C)c1.N#CN=C=[N-],-4.01,,,,,177.1,0,3,1,47.689,67.26,0.54328
CCCC[N+]1(C)CCCC1.N#CN=C=[N-],-2.23,,,,,208.17,0,2,3,61.3344,58.45,2.23768
COn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,1.4,,,,,263.04,1,6,2,63.7943,86.99,0.4868
CCCCNCC(O)c1ccc(O)cc1,2.02,,,,,209.14,3,3,6,60.8443,52.49,1.8153
O=C1NCCN1CCO,-0.1,,,,,130.07,2,2,2,32.0575,52.57,-0.9961
CCCCCCCCSCC,5.49,,,,,174.14,0,1,8,56.375,0,4.1
CCCCCCCCCCCCSC,6.86,,,,,216.19,0,1,11,70.226,0,5.2703
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1,4.43,,,,,348,2,1,2,80.5474,41.13,5.6562
[O-][n+]1ccccc1SSc1cccc[n+]1[O-],2.02,,,,,252,0,4,3,62.518,53.88,1.7528
O=C1c2ccccc2C(=O)C1C(=O)C(c1ccccc1)c1ccc(Cl)cc1,4.06,2.44E-08,0,,,374.07,0,3,4,103.337,51.21,4.7364
Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,4.17,,,,,256.08,0,2,2,75.024,17.82,4.04642
CCOP(=S)(OCC)OP(=S)(OCC)OCC,3.99,0.0206,101,256.9743,,322.02,0,7,10,76.159,46.15,3.598
CCC1CCC(NCc2cc3c(cc2OC)C2CC2C(=O)N3C)C(c2ccccc2)N1,4.82,,,,,419.26,2,4,6,123.5114,53.6,4.1366
CCN(CC)CC(=O)Nc1c(C)cccc1C(=O)OC,2.25,,,,,278.16,1,4,6,78.9362,58.64,2.06192
Cc1ccc(C=C2C(=O)C3(C)CCC2C3(C)C)cc1,6.07,,,,,254.17,0,1,1,78.775,17.07,4.40362
CN(C)CCOC(=O)COc1ccc(Cl)cc1,2.06,,,,,257.08,0,4,6,66.46,38.77,1.8236
O=c1[nH][nH]c(=O)c2cc([N+](=O)[O-])ccc12,0.36,,,,,207.03,2,4,1,51.8438,108.86,0.1246
CCC=CCCOC(C)=O,2.58,,,,,142.1,0,2,4,40.681,26.3,1.9058
NC(=O)c1ncn(C2OC(CO)C(O)C2O)n1,-1.85,1,,,2.411290323,244.08,4,8,3,51.5493,143.72,-3.0115
CC1(C)CC(N)CC(C)(C)N1,1.49,,,,,156.16,2,2,0,48.5031,38.05,1.2543
O=C1C2C3CCC(C3)C2C(=O)N1CC1CCCCC1CN1CCN(c2nsc3ccccc23)CC1,4.56,0.01,,,,492.26,0,6,5,138.252,56.75,4.2558
CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,3,,11.7,29.76831,,329.03,1,3,2,79.7177,69.72,2.88
CC(CC(=O)Cl)CC(C)(C)C,4.04,,,,,176.1,0,1,3,48.713,17.07,3.2142
Nc1ccc(F)cc1F,1.54,,,,,129.04,1,1,0,30.7704,26.02,1.547
Oc1ccccc1F,1.71,,,,,112.03,1,1,0,28.0648,20.23,1.5313
O=C(NCC1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)s1,1.97,0.06,,,8.935231228,435.07,1,6,5,108.8912,88.18,2.5199
CC(C)O.CC(C)O.OCCN(CCO)CCO.OCCN(CCO)CCO.[Ti],0.63,,,,,466.27,8,10,12,110.1044,168.32,-2.6977
CCCCCCCCCCCCCCCCO,6.62,,,,,242.26,1,1,14,77.3978,20.23,5.46
CCCN(CC)C(CC)C(=O)Nc1c(C)cccc1C,3.69,0.06,,,,276.22,1,2,7,86.1627,32.34,3.75244
CC(C)CCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC(C)C)c(C(=O)OCCCCCCCC(C)C)c1,11.59,,,,,630.49,0,6,27,184.9095,78.9,11.1468
c1ccc(-c2ccccn2)nc1,1.5,,,,,156.07,0,2,1,47.468,25.78,2.1436
O=S(=O)(O)CCCS(=O)(=O)O,-0.44,,,,,203.98,2,4,4,37.4482,108.74,-0.8479
CCCCCC(OCC)OCC,3.00302,,,,,174.16,0,2,8,51.182,18.46,2.9658
NC(N)=NCCCCN=C(N)N.O=S(=O)(O)O,-0.9,,,,,270.11,6,4,5,64.765,203.4,-2.3394
CC1OC(C)C(=O)C1=O,0.05,,,,,128.05,0,3,0,30.023,43.37,-0.0682
CCCCC(CC)CO[PH](=O)OCC(CC)CCCC,4.78,,,,,306.23,0,3,14,87.5175,35.53,5.8421
O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,2.63,0.05,7.66,19.489338,,385.25,0,6,6,106.774,69.64,2.0882
CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1,5.2,,,,,361.24,1,2,0,110.0878,23.47,4.8448
CC(C)NNC(=O)c1ccncc1,0.37,,,,,179.11,2,3,3,49.9749,54.02,0.7244
CC1=Nc2ccc(Cl)cc2S(=O)(=O)N1,1.2,0.06,,,,229.99,1,3,0,54.5425,58.53,1.6818
CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC,6.49,,,,,362.25,0,4,14,104.525,52.6,5.941
CCCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCCCCC,8.98,,,,,474.37,0,4,22,141.461,52.6,9.0618
ClCCN1CCOCC1,0.55,,,,,149.06,0,2,2,37.979,12.47,0.5574
Nc1ccc(F)c([N+](=O)[O-])c1,1.58,,,,,156.03,1,3,1,37.4668,69.16,1.3161
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,2.62,0.6,2.57,6.538851,4.552083333,299.14,2,4,7,82.5376,67.59,2.0024
Cc1ccc(C(=O)C(C)CN2CCCCC2)cc1,3.65,,,,,245.18,0,2,4,74.9645,20.31,3.29972
C[n+]1ccn(Cc2ccccc2)c1,2.28,,,,,173.11,0,1,2,51.152,8.81,1.3609
Cc1cc(CCC(=O)OCCOCCOCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,6.12,,,,,586.35,2,8,15,163.2856,111.52,5.99464
CCC(C)c1cc(C(C)(C)C)cc(-n2nc3ccccc3n2)c1O,3.97,,,,,323.2,1,4,3,97.9358,50.94,4.9371
CC1=CCCC(C)(C)C12CCC(C)O2,4.14,,,,,194.17,0,1,0,59.284,9.23,3.6904
CCC1CC2CC3c4[nH]c5ccc(OC)cc5c4CCN(C2)C13,4.05,,,,,310.2,1,2,2,93.1617,28.26,3.9366
O=C(O)c1cccc(C(=O)O)c1C(=O)O,1.07,,,,,210.02,3,3,3,47.3199,111.9,0.7812
O=C(O)CCC(=O)c1ccc(-c2ccccc2)cc1,3.2,,,,,254.09,1,2,5,73.0783,54.37,3.4011
CCCCCC(O)C=CC1C(O)CC(=O)C1CC=CCCCC(=O)O,2.82,,,,,352.22,3,4,12,97.1434,94.83,3.2511
CN1C(C(=O)Nc2ccccn2)C(=O)c2ccccc2S1(=O)=O,2.52,0.0085,,,,331.06,1,5,2,82.376,96.44,0.9057
O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(F)(F)F,4.37,,,,,277.07,1,1,1,69.3687,29.1,3.7586
Cc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,5.5,,,,,255.2,0,1,0,79.554,3.24,3.68322
COc1cccc(C2(O)CCCCC2CN(C)C)c1.Cl,0.458805,,,,,299.17,1,3,4,84.6508,32.7,3.0564
CCCC(=O)Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1OC(=O)CCC,0.91,,,,,469.14,2,11,7,108.209,163.99,1.69
Clc1ccc(CCCOCCCN2CCCCC2)cc1,4.12,0.065,,,112.7864062,295.17,0,2,8,85.5,12.47,4.1652
CCCCNS(=O)(=O)c1ccccc1,2,,,,,213.08,1,2,5,56.5385,46.17,1.765
CCCCNC1CC(C)(C)NC(C)(C)C1,4,,,,,212.23,2,2,4,67.2264,24.06,2.6853
CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(C(F)(F)F)ccc12,7.91,,,,,499.17,1,2,10,132.3088,23.47,8.6443
CC(C)N=C1C(=O)N(c2ccccc2)N(C)C1C,2.07,,,,,245.15,0,3,2,73.724,35.91,2.1179
N#CC1CC2CC2N1C(=O)C(N)C12CC3CC(CC(O)(C3)C1)C2,-0.31,1,,,,315.19,2,4,2,82.7992,90.35,1.15798
CC(=O)Nc1ccc(OCCOCCOc2ccc(NC(C)=O)cc2)cc1,3.26,,,,,372.17,2,5,10,103.3004,85.89,3.0778
CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F,4.01,0.0362,16.35,41.599305,,458.08,0,9,7,112.917,96.65,4.5645
CCC(CO)NC(=O)C1C=C2c3cccc4c3c(cn4C)CC2N(C)C1,2.46,,,,,353.21,2,4,4,103.8155,57.5,1.9351
CN1CCN(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1,4.69,0.0329,21.1,53.68473,,447.09,0,4,3,125.402,26.79,4.8661
COC(C)(C)CCCC(C)CC=O,3.78,,,,,186.16,0,2,7,54.784,26.3,2.8068
CCCCCCCCCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4C3CCC12C,8.42,,,,,428.33,0,3,9,124.583,43.37,7.1807
CCN1CCc2nc(N)oc2CC1,0.05,,,,,181.12,1,4,1,50.4374,55.29,0.6773
COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O,2.34,0.0501,173,440.1639,,372.16,2,6,10,100.5906,93.06,3.2087
COP(=S)(NC(C)C)Oc1ccc(C)cc1[N+](=O)[O-],3.22,,,,,304.06,1,5,6,78.0271,73.63,3.15092
CC(=O)c1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2,4.7,,,,,326.15,0,4,5,97.1885,23.55,4.4436
CC(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1O,8.7,,0.383,0.9744669,,438.35,2,2,2,138.5306,40.46,8.4396
O=[PH]1Oc2ccccc2-c2ccccc21,2.04,,,,,216.03,0,2,0,61.1415,26.3,2.846
COC(=O)c1cncn1C(C)c1ccccc1,2.26,,,,,230.11,0,4,3,63.8215,44.12,2.279
CN1N=C(N)c2cn(C3OC(CO)C(O)C3O)c3ncnc1c23,-0.32,,,,,320.12,4,10,2,79.6648,142.25,-1.8871
O=C(Cn1c(=O)sc2ccc(Cl)cc21)N1CCN(CCO)CC1,1.04,,,,,355.08,1,6,4,91.2008,65.78,0.8529
CC(CC1c2ccccc2CCc2ccccc21)CN(C)C,5.42,,,,,293.21,0,1,4,94.47,3.24,4.5049
COc1cc(C(=O)OCCCN2CCCN(CCCOC(=O)c3cc(OC)c(OC)c(OC)c3)CC2)cc(OC)c1OC,2.04,,,,,604.3,0,12,16,159.492,114.46,3.5399
CCCCCCC(=O)CCCCCCC=CCC(O)C(O)C(N)(CO)C(=O)O,3.27,,,,,401.28,5,6,18,108.8786,141.08,2.309
Cc1cccc(Oc2ccccc2)c1,3.86,,,,,184.09,0,1,2,57.695,9.23,3.78732
CCC=CCCCCCO,3.13,,,,,142.14,1,1,6,44.9848,20.23,2.5053
CCOC(=O)c1cnc2c(cnn2CC)c1N=NC(C)C,3.09,,,,,289.15,0,7,5,78.8105,81.73,3.12
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(CC=O)CC(C)C(=O)C=CC2(C)OC2C1C,2.04,,,,,581.36,2,10,6,151.8066,135.13,2.6704
CCC(CC)COC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,4.02,,,,,383.25,0,4,11,113.201,38.77,4.4878
COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC,2.11,,,,,435.21,2,10,6,115.0382,132.5,1.2673
COc1ccc2c3c1OC1CC(O)C=CC31CCN(C)C2,1.09,0.83,,,3.211521583,287.15,1,4,1,79.8028,41.93,1.8503
CC1CCN(CCCC(=O)c2ccc(F)cc2)CC1,3.11,,,,,263.17,0,2,5,74.8025,20.31,3.5205
COc1cc2c(cc1OC)C13CCN4CC5=CCOC6CC(=O)N2C1C6C5CC43,0.98,,,,,394.19,0,5,2,106.513,51.24,2.1097
CCC(C(N)=O)N1CC(C=C(F)F)CC1=O,0.091,0.9,,,0.321049693,232.1,1,2,4,53.3924,63.4,0.8792
CCCC1CC(=O)N(C(CC)C(N)=O)C1,-1.74,0.825,,,0.401270344,212.15,1,2,5,58.0014,63.4,0.8989
CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ncccc12,2.51,,0.09545,0.242853435,,376.15,1,4,3,103.9447,86.37,2.1187
SCCSCCS,2,,,,,153.99,2,3,4,45.031,0,1.5792
N#CCCC(Br)(C#N)CBr,1.89,,,,,263.89,0,2,3,45.912,47.58,2.34236
O=S(=O)([O-])c1ccc(N=Nc2cc(S(=O)(=O)[O-])c3ccccc3c2O)c2ccccc12.[Na+].[Na+],2.75434,,,,,501.99,1,9,4,109.6632,159.35,-2.0698
Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccccc3)c(O)c12.[Na+].[Na+],1.3293,,,,,466.98,2,10,4,96.5696,185.37,-3.6408
CNC(=O)Nc1ccc(Cl)c(Cl)c1,2.94,,,,,218,2,1,1,54.5404,41.13,2.7447
CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O,3.93,,,,,353.16,2,3,6,99.0835,75.63,4.0244
NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,-0.06,,,,,272.05,3,4,5,63.3147,126.56,0.1373
COc1ccc(C(=O)CCC(=O)O)c2ccccc12,3.2,,,,,258.09,1,3,5,71.7003,63.6,2.8959
CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1,4.4,,,,,421.92,1,3,3,92.5313,50.44,5.4568
COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC,1.38,,,,,297.1,0,5,4,80.19,40.16,1.7201
CC(=O)OCC(=O)C12OC(C)(C)OC1CC1C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC12C,3.19,,,,,494.21,1,7,3,118.4248,99.13,2.9376
O=C(C(=O)c1ccc(Br)cc1)c1ccc(Br)cc1,4.02,,,,,365.89,0,2,3,76.945,34.14,4.2772
COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21,1.05,0.553,429,1091.5047,,323.97,0,8,5,72.4945,83.56,2.7345
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,3.75,,,,,337.98,0,0,3,31.898,0,4.6522
CC1(C)SC2C(NC(=O)C(C(=O)Oc3ccc4c(c3)CCC4)c3ccccc3)C(=O)N2C1C(=O)O,3.77,,,,,494.15,2,6,6,128.9435,113.01,2.4962
CCCCCCCCSCCO,3.64,,,,,190.14,1,2,9,57.7868,20.23,3.0724
Cc1cc(C=Cc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.Cc1cc(C=Cc2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C(O)c1cc2ccccc2c(Cc2c([O-])c(C(=O)O)cc3ccccc23)c1[O-],5.4,,,,,1150.54,2,8,12,350.7566,144.82,13.74388
FC(F)(F)C(Cl)(Cl)Cl,2.62,,,,,185.9,0,0,0,26.345,0,2.9189
CCC(=O)OC1CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C(OC2OC(C)C(OC3CC(C)(O)C(OC(=O)CC)C(C)O3)C(N(C)C)C2O)C1OC,2.85,0.85,,,,813.45,3,16,12,205.3044,206.05,2.7674
CCCCCCCC[Sn](Cl)(Cl)CCCCCCCC,9.83,,,,,416.11,0,0,14,93.826,0,7.6272
CCCSP(=S)(OCC)Oc1ccc(SC)cc1,5.48,,,,,322.03,0,5,8,87.511,18.46,5.1915
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,3.88,0.0308,0,,,310.03,2,2,2,74.2949,58.2,3.5801
CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3nonc3c2)cc1,2.96,,,,,404.15,2,7,6,108.972,110.37,3.5675
CCSCC,1.95,,,,,90.05,0,1,2,28.673,0,1.7594
CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C,3,0.2267,9.846,25.0511778,,233.18,0,1,3,71.583,20.31,3.4697
SCCc1cnccn1,0.67,,,,,140.04,1,3,2,39.589,25.78,0.9489
C=CC(=O)OCC(CO)(COC(=O)C=C)COC(=O)C=C,1.12,,,,,298.11,1,7,10,72.9868,99.13,0.1527
O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Fe+3],-2.11272,,,,,244.94,1,7,5,29.2048,140.62,-5.2551
O.O=c1[nH]cnc2c1ncn2C1CC(COP(=O)([O-])[O-])C(O)C1O.[Na+].[Na+],-1.33419,,,,,408.04,3,10,4,74.4786,207.95,-9.569
CC(C)Oc1ccc2c(=O)c(-c3ccccc3)coc2c1,4.41,,,,,280.11,0,3,3,83.684,39.44,4.2472
CCN(CC)c1ccc2c(-c3ccc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])c3ccc(N(CC)CC)cc3[o+]c2c1,2.5,,,,,557.14,0,8,9,146.6114,132.18,5.0347
C#CC1(OC(C)=O)CCC2C3CCC4=CC(=NO)CCC4C3CCC21CC,4.11,0.028,,,,369.23,1,4,2,104.2545,58.89,4.7145
CCC=CCCOC(=O)CC(C)C,4.00156,,,,,184.15,0,2,6,54.462,26.3,2.932
CO[Si](CCCNCCNCCN)(OC)OC,0.57,,,,,265.18,3,6,12,70.9988,77.77,-0.6075
CCCCCCCCCCCCCCCCCBr,9.23,,,,,318.19,0,0,15,88.723,0,7.2527
Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl,6.56,,2.72E-06,6.9205E-06,,357.84,0,0,1,81.938,0,7.274
CN(C)CCOC(c1ccc(Cl)cc1)c1ccccn1,3.26,,,,,290.12,0,3,6,82.038,25.36,3.4026
CCCCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,433.06,0,5,5,78.5616,91.19,2.48042
CSc1nnc(C(C)(C)C)c(=O)[nH]1,1.76,,,,,199.08,1,4,1,53.1337,58.64,1.1843
COC1CC(=C(c2cccs2)c2cccs2)C[N+](C)(C)C1,3.45,,,,,320.11,0,3,3,91.9164,9.23,4.1066
O=[N+]([O-])c1ccc(F)c(Cl)c1,2.69,,,,,174.98,0,2,1,38.0644,43.14,2.3873
S=C1SCN(Cc2ccccc2)CN1Cc1ccccc1,2.73,,,,,314.09,0,3,4,93.893,6.48,3.9375
CC(=O)c1cccnc1,0.43,,,,,121.05,0,2,1,34.2415,29.96,1.2842
CCn1nc(C)c2c1C(=O)NCC(c1ccc(O)cc1)=N2,1.72,,,,,284.13,2,5,2,79.275,79.51,1.78122
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,1.83,,16.98,43.202214,,239.11,1,2,3,68.1332,29.1,3.2993
COc1ccc(Cl)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,3.82,,47.25,120.218175,,364.07,0,3,3,97.5725,32.78,3.9644
NC(=O)c1noc(C(CCCC2CCCCC2)CC(=O)NO)n1,0.58,,14.91,37.935513,,324.18,3,6,8,80.5291,131.34,1.8982
C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,2.74,,,,,352.19,1,3,4,99.2722,46.53,2.7045
CC1(C)SC2C(NC(=O)C3(N)CCCCC3)C(=O)N2C1C(=O)O,1.31,,,,,341.14,3,5,3,85.6619,112.73,0.2797
CCC(=O)c1cccc(Cl)c1,2.4,,,,,168.03,0,1,2,46.0735,17.07,2.9327
Nc1nc2ccc(F)cc2s1,1.28,,5.75,14.629725,,168.02,1,3,0,43.9904,38.91,2.0176
CCO[Si](CCCSC#N)(OCC)OCC,2.96298,,,,,263.1,0,5,10,68.127,51.48,2.63918
O=C(O)C(O)C(O)C(O)C(=O)CO,-2.5,,,,,194.04,5,6,5,37.749,135.29,-3.2849
CNC(=O)ON=C(C)C(C)S(C)(=O)=O,-0.11,,,,,222.07,1,5,3,52.9555,84.83,0.1514
O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl,4.8,,,,,296,1,2,4,74.3178,46.53,4.4128
CCCSP(=S)(OCC)Oc1ccc(Cl)cc1Cl,5.67,,,,,343.96,0,4,7,85.75,18.46,5.7764
CN1C(CSCC(F)(F)F)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,1.9,,,,,438.97,2,6,4,88.5647,109.57,1.655
O=C(O)C1CSCN1,-0.65,,,,,133.02,2,3,1,31.8845,49.33,-0.2665
COCCOc1cccc(S(=O)(=O)Nc2ncccn2)c1,1.08,,,,,309.08,1,6,7,76.6535,90.41,1.3026
CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,3.55,,,,,309.12,0,3,0,91.5485,20.31,4.0144
CCCC1C(CC)=CC(CC)=CN1c1ccccc1,4.25,,,,,255.2,0,1,5,84.365,3.24,5.3056
Cc1cc(NC(=O)C2C(=O)c3ccccc3S(=O)(=O)N2C)no1,2.83,0.035,,,,335.06,1,6,2,79.379,109.58,0.80712
COc1ccc2cc(C=O)ccc2c1,2.79,,,,,186.07,0,2,2,55.8875,26.3,2.6609
CC(CCO)CC(C)(C)C,3.07,,,,,144.15,1,1,3,44.9388,20.23,2.4411
NCC1CCC(N)C(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)O1,-1.66,,,,,451.26,9,13,6,106.9812,247.94,-5.2666
COc1cc(C(C)C)c2c(c1)S(=O)(=O)N(COc1cc(=O)n3cccc(OCCN4CCCCC4)c3n1)C2=O,3.02,,,,,556.2,0,10,9,143.1813,119.75,2.8722
CC(C)C[PH](C)(CC(C)C)CC(C)C,6.53,,,,,218.22,0,0,6,73.354,0,4.3341
CCOC(=O)c1sc(N)nc1C(F)(F)F,1.37976,,,,,240.02,1,5,2,47.4849,65.21,1.9208
CSc1ccc(C=O)cc1,2.43,,,,,152.03,0,2,2,43.6105,17.07,2.221
CCCCC(CC)COC(=O)OOC(C)(C)C,4.73,,,,,246.18,0,4,7,66.577,44.76,4.0861
CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-].CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CCC(O)CC(O)CC(=O)[O-].O.O.O.[Ca+2],4.98207,,,,,1208.48,6,12,24,325.831,323.74,7.1029
CCCCCCCCCCCCCC(=O)OC(CO)CO,5.05854,,,,,302.25,2,4,15,85.1296,66.76,3.5839
c1cnc2c(n1)CCCC2,1.33,,,,,134.08,0,2,0,38.674,25.78,1.3554
Fc1c(F)c(F)c(Br)c(F)c1F,3.49,,,,,245.91,0,0,0,33.932,0,3.1446
O=C(O)CCNC(=O)c1ccccc1,1.06,0.17,,,33.82352941,193.07,2,2,4,51.028,66.4,0.8911
CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1,3.01,,,,,301.17,4,4,7,87.3681,72.72,2.9568
O=C(O)CCSCC1OC2OC3C(CSCCC(=O)O)OC(OC4C(CSCCC(=O)O)OC(OC5C(CSCCC(=O)O)OC(OC6C(CSCCC(=O)O)OC(OC7C(CSCCC(=O)O)OC(OC8C(CSCCC(=O)O)OC(OC9C(CSCCC(=O)O)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,-5.4,1,,,,2000.41,24,48,40,441.0032,769.76,-7.6816
CNCC(=O)NC(CCCNC(=N)N)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(C)C(=O)O)C(C)C)C(C)C,0.76,,,,,911.5,13,12,25,236.485,355.05,-2.30053
CCOCN(C(=O)CCl)c1c(C)cccc1CC,3.03,0.1598,84.71,215.527653,,269.12,0,2,6,75.256,29.54,3.12322
Cc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,-1.4,0.967,,,0.711988173,242.09,3,6,2,57.6793,104.55,-1.51428
ClC(Cl)=C(c1ccc(Cl)cc1)c1ccccc1Cl,6.23,,,,,315.94,0,0,2,80.632,0,6.1879
NNc1nc(-c2ccccc2)cs1,2.01,,,,,191.05,2,4,2,55.3601,50.94,2.0957
Cc1cccc(C)c1NC(=O)CN1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,5.6,,,,,491.27,1,3,9,141.3027,35.58,5.75004
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1,3.19,,,,,388.12,0,5,5,101.369,51.24,2.7919
CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C,2.97,,,,,387.2,0,6,9,108.4785,57.23,3.7363
CCN(CC)CCNC(=O)COc1ccc(OC)cc1,1.62,,,,,280.18,1,4,9,79.2867,50.8,1.532
c1ccc(CNCCNCc2ccccc2)cc1,3.07,,,,,240.16,2,2,7,76.2974,24.06,2.566
CC(C)c1ccc(NC(=O)N(C)C)cc1,2.69,0.258,0,,,206.14,1,1,2,63.2367,32.34,2.9035
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(Cl)C(O)CC2(C)C1C(=O)COC(=O)C(C)(C)C,4.18,,,,,494.22,1,5,3,126.8368,80.67,4.5951
CC1C2CC(CC2C2CCCC(O)C2)C1(C)C,4.18,,,,,236.21,1,1,1,70.6138,20.23,3.8558
Cc1nc2ccccc2c(=O)n1-c1ccccc1Cl,2.76,,,,,270.06,0,3,1,77.087,34.89,3.34752
CC(=O)OCC1OC([S-])C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.CCP(CC)CC.[Au+],3.69,,,,,678.13,0,10,8,117.864,114.43,2.1419
CNC(=O)N(C)c1nnc(C(C)(C)C)s1,1.79,0.4172,5.282,13.4389926,,228.1,1,4,1,61.4677,58.12,1.6112
CCCn1c(=O)c2[nH]c(C34CCC(CCC(=O)O)(CC3)CC4)nc2n(CCC)c1=O,2.75,0.1,,,,416.24,2,6,8,113.8785,109.98,3.1631
CC(=O)N1CC(O)CC1C(=O)O,-1.67,,,,,173.07,2,3,1,39.4346,77.84,-0.9473
Clc1cc(Cl)c(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1,7.28,,9.24E-06,2.35093E-05,,357.84,0,0,1,81.938,0,7.274
Nc1nc(N)nc(Cl)n1,0.41,,,,,145.02,2,5,0,33.6618,90.71,-0.3106
CC=CC=CCCCCCCCO,4.02,,,,,182.17,1,1,8,58.7418,20.23,3.4516
CCCCNC(=O)NS(=O)(=O)c1ccc(N)cc1,1.01,,,,,271.1,3,4,5,69.4826,101.29,1.0568
COC(=O)c1cc(Cl)ccc1OC,2.05,,,,,200.02,0,3,2,49.3435,35.53,2.1352
C=CC(O)CCCCC,2.38,,,,,128.12,1,1,5,40.3458,20.23,2.1136
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2.2,,,,,420.19,2,6,3,104.9446,100.9,2.2205
CC(N)C(=O)O,-2.85,,,,,89.05,2,2,1,21.2852,63.32,-0.5818
N#CCCOCCOCCC#N,0.32,,,,,168.09,0,4,7,42.098,66.04,0.84696
CCCCCCCCCCCCCCCCCCCl,9.23,,,,,288.26,0,0,16,90.266,0,7.4867
Clc1ccc(-c2nc3sccn3c2C=NOCc2ccc(Cl)c(Cl)c2)cc1,3.81644,,,,,434.98,0,5,5,112.36,38.89,6.5737
COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,5.96,,,,,465.99,0,9,10,114.869,55.38,5.63
CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],4.5,2.92E-08,12.5,31.80375,,309.17,0,5,8,86.6348,89.52,4.2528
C[N+](C)(C)CCOP(=O)(O)OP(=O)(O)OCC1OC(n2ccc(N)nc2=O)C(O)C1O,-1.3,,,,,489.11,5,12,10,104.372,212.89,-1.5985
CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1(C)C,0.67,,,,,463.18,2,8,6,117.8991,128.03,1.3235
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,4.76,0.00428,27.8,70.73154,,287.95,1,2,2,69.6528,29.46,5.1447
CCC1CC2C3CCC4=CC(=O)CCC4C3CCC2(C)C1O,3.27,,,,,302.22,1,2,1,87.2638,37.3,4.1252
C=CCC1(C(C)CCC)C(=O)NC(=S)NC1=O,3.23,,,,,254.11,2,3,5,70.2024,58.2,1.516
O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2,2.87,,,,,337.17,0,4,5,96.6195,38.77,3.5201
CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C,3.85,,,,,206.17,0,1,0,62.61,17.07,3.7381
CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C,2.33,,,,,364.2,2,4,1,94.0796,74.6,2.9013
CC(C)CCCCCCOC(=O)CCCCC(=O)OCCCCCCC(C)C,8.41,,,,,398.34,0,4,19,116.232,52.6,6.8462
CC(C)(C)OC(=O)c1ccccc1C(=O)O,1.84,,,,,222.09,1,3,2,58.5698,63.6,2.3401
CCNc1nc(NC(C)(C)C)nc(OC)n1,3.1,,,,,225.16,2,6,4,63.9184,71.96,1.5224
Cc1ncc([N+](=O)[O-])n1CC(C)O,0.22,0.95,,,0.111799256,185.08,1,5,3,45.2992,81.19,0.48052
O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.[Cr+3],-3.4,0.05,,,,637.09,15,21,15,108.36,423.84,-14.4859
CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-],4.93,,31.35,79.763805,,295.15,1,5,5,81.8265,98.31,4.0109
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,4.15,0.00284,0,,,513.97,1,1,8,53.2668,37.3,5.7157
CC(=O)OCC(=O)C1(OC(C)=O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,3.43,,,,,494.21,1,7,4,119.3178,106.97,2.9853
CCCCCCCCCCCC(=O)N(CC)CC,5.07,,,,,255.26,0,1,12,79.772,20.31,4.7757
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1COCC(F)(F)F,1.93,0.0919,0,,,440.03,0,6,6,91.9583,94.58,2.9434
CC(C)(C)C1N=NC(=S)N(N)C1=O,1.32,,,,,200.07,1,4,0,51.7304,71.05,0.8541
CC1NC(=O)C(N)CNC(=O)C(C2CCNC(N)=N2)NC(=O)C(CNC(N)=O)=NC(=O)C(CNC(=O)CC(N)CCCN)NC1=O,0.68,,,,,652.35,12,13,10,164.3999,358.52,-7.1972
CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(=O)c2nn(CCOC)c(CC)c2[nH]1,2.46,,10.12,25.748316,,519.23,1,10,10,134.6755,135.54,1.1153
N#Cc1sc2c(=O)c3ccccc3c(=O)c=2sc1C#N,2.84,,,,,295.97,0,6,0,76.972,81.72,2.15134
CCC=CCCOC(=O)CC,2.9,,,,,156.12,0,2,5,45.298,26.3,2.2959
O=S(=O)([O-])C(F)(F)F.[Li+],0.433456,,,,,155.97,0,3,0,15.7522,57.2,-2.9446
CCCCCCCCCC(=O)O,4.09,,,,,172.15,1,1,8,50.2458,37.3,3.2117
OCCCCCCCCCCCCBr,5.33,,,,,264.11,1,1,11,67.0498,20.23,4.2746
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,0.6,0.12,,,4.34234849,588.18,3,13,5,138.3454,160.83,1.3386
O=C(CCN1CCN(CCO)CC1)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,3.23,,,,,451.15,1,5,5,113.7378,47.02,3.8347
CN1CCN(CCC(=O)N2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,4.23,,,,,421.14,0,4,3,107.709,26.79,4.4722
CC(N)C(O)c1cccc(O)c1,-0.28,,,,,167.09,3,3,2,46.716,66.48,0.7728
CN1CCCN=C1C=Cc1cccs1.O=C(O)C(O)C(O)C(=O)O,2.16,,,,,356.1,4,7,5,90.1872,130.66,0.3727
COC(=O)NS(=O)(=O)c1ccc(N)cc1,-0.27,0.456,1.8,4.57974,,230.04,2,5,2,53.5809,98.49,0.3135
O=C(O)c1cc(Br)c(O)c(Br)c1,3.04,,,,,293.85,2,2,1,50.4661,57.53,2.6154
COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C,1.09,0.0050175,,,,527.21,2,6,7,137.9357,121.88,3.5185
CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,3.81,0.0388,30.5,77.60115,,304.1,0,6,7,79.023,53.47,3.58472
FC(F)(F)COCC(F)(F)F,1.69,,,,,182.02,0,1,2,22.929,9.23,2.1276
CC(C)(C#N)C(C)(C)C#N,1.71,,,,,136.1,0,2,1,38.788,47.58,2.08596
COS(=O)(=O)C(F)(F)F,1.41,,,,,163.98,0,3,1,21.9838,43.37,0.4824
O=C1CCCc2c1cc1ccc3cccc4ccc2c1c34,4.95,,,,,270.1,0,1,0,87.4145,17.07,5.103
Clc1cc(Cl)cc(-c2cc(Cl)cc(Cl)c2)c1,6.72,,3.33E-05,8.47252E-05,,289.92,0,0,1,71.918,0,5.9672
C[N+](C)(C)CC(O)CCl,0.3,,,,,152.08,1,1,3,39.6262,20.23,0.2923
CCCN(CCCl)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],4.63,,,,,355.05,0,5,7,77.9768,89.52,3.977
CCN(CC)CCCN(c1ccccc1)C1Cc2ccccc2C1,4.86,,,,,322.24,0,2,8,103.831,6.48,4.3923
BrCC(Br)C1CCC(Br)C(Br)C1,5.15,,,,,423.77,0,0,2,69.28,0,4.4719
O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO,1.7,,,,,285.13,4,7,9,75.0565,119.1,-0.21
CCCCCCc1ccc(N)cc1,4.21,0.00695,440,1119.492,,177.15,1,1,5,58.7004,26.02,3.3916
CCCCCc1ccc(N)cc1,3.39,0.0234,18.2,46.30626,,163.14,1,1,4,54.0834,26.02,3.0015
CN1CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,2.65,,,,,325.17,1,4,4,92.4938,49.77,2.5599
CCCCC(CC)COC(=O)c1ccc(C(=O)OCC(CC)CCCC)c(C(=O)OCC(CC)CCCC)c1,7.97,,,,,546.39,0,6,21,157.2075,78.9,8.8062
C=CCN(C1=NCCN1)c1c(Cl)cccc1Cl,2.53,0.4,,,,269.05,1,3,3,74.3097,27.63,2.945
O.O=C([O-])C(O)C(O)C(=O)[O-].O=C([O-])C(O)C(O)C(=O)[O-].[K+].[Sb+3],-1.77,,,,,473.88,4,12,6,53.423,272.94,-13.7855
COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1,5.01,,,,,516.19,1,7,11,139.3808,111.33,5.36572
O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1,3.24,3.08E-08,112,284.9616,,308.1,2,4,6,88.9126,74.6,3.3527
CCCCc1ccc2c(n1)C(c1ccc(OC)cc1CC(C)C(=O)O)C(C(=O)O)C2c1ccc2c(c1)OCO2,5.84,,,,,531.23,2,6,10,143.7236,115.18,5.4029
O=C(O)C=Cc1ccc(O)c(O)c1,1.15,,,,,180.04,3,3,2,46.4414,77.76,1.1956
CCOC(=O)c1cncn1C(C)c1ccccc1,2.56,0.23,,,52.75974026,244.12,0,4,4,68.4385,44.12,2.6691
Cc1cc(C)[nH]c(=O)n1.O=C(Nc1ccc([N+](=O)[O-])cc1)Nc1ccc([N+](=O)[O-])cc1,2.85,,,,,426.13,3,7,4,113.1659,173.16,3.53374
COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2)c(C(=O)Nc2ccc(Cl)cn2)c1,3.03,0.634,,,,451.14,3,5,6,125.1051,107.41,4.13517
CNC=Nc1ccc(C)cc1C,2.92,,,,,162.12,1,1,2,53.1277,24.39,2.18264
Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1,5.5,3.02E-08,33.3,84.72519,,293.19,0,2,4,95.899,27.96,4.87188
CC(=O)OC1C(=O)C2(C)C(O)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)c3ccccc3)c3ccccc3)C(C)=C1C2(C)C,2.01,0.12,,,26.80652681,853.33,4,14,10,217.6901,221.29,3.7357
CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,3.2,0.1051,33.05,84.089115,,248.01,1,2,2,60.2527,41.57,3.0185
CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,2.68,0.1615,12.15,30.913245,,232.02,1,1,1,59.1677,32.34,3.0869
COC(=O)c1cc(S(N)(=O)=O)ccc1OC,1,,,,,245.04,1,5,3,55.7067,95.69,0.1292
CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,1.31,,,,,398.09,3,9,13,101.011,78.9,1.9721
CC(C(=O)O)c1ccc(C(=O)c2ccccc2)s1,3.38,0.015,,,,260.05,1,3,4,70.2443,54.37,3.1672
NC(=O)c1ccc(N)nc1,0.7,,,,,137.06,2,3,1,37.1673,82,-0.2373
NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(N)CC1O,-1.9,1,,,0.602094241,467.26,10,14,6,108.371,268.17,-6.2958
OCC(CO)(CBr)CBr,1.06,,,,,259.9,2,2,4,44.1926,40.46,0.7472
C=C(C)C(=O)OCC(CC)(COC(=O)C(=C)C)COC(=O)C(=C)C,4.39,,,,,338.17,0,6,10,90.043,78.9,2.7407
O=C=Nc1cccc(C(F)(F)F)c1,1.59,,,,,187.02,0,2,1,39.2255,29.43,2.6727
CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1,1.99,,,,,252.09,2,6,4,64.7964,86.52,1.81338
CC(C)(C)C(=O)OCOC(=O)C1N2C(=O)C(N=CN3CCCCCC3)C2SC1(C)C,3.6,,,,,439.21,0,7,5,114.919,88.51,2.4116
CC1(C)SC2C(N=CN3CCCCCC3)C(=O)N2C1C(=O)O,1.1,0.9,,,,325.15,1,4,3,86.0488,73.21,1.4062
FC(F)(F)c1ccc(Cl)c(Cl)c1,3.95,,,,,213.96,0,0,0,41.464,0,4.0122
CC(=C(CCOC(=O)C(C)C)SSC(CCOC(=O)C(C)C)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,4.22,,,,,702.3,2,14,19,186.9868,196.82,4.68784
O=C(O)CCC(=O)C(=O)O,-1.39,,,,,146.02,2,3,4,29.5126,91.67,-0.4951
O=C(O)CC(=O)C(=O)O,-0.97,,,,,132.01,2,3,3,24.8956,91.67,-0.8852
CCCCC(CC)CNC(=O)CC(C)OC(=O)CCC(=O)O,3.23,,,,,315.2,2,4,12,83.3565,92.7,2.5056
CC(C)CC(N)C(=O)O,-1.52,,,,,131.09,2,2,3,35.0662,63.32,0.4444
CCCCCCCCCCCC[N+](C)(C)CCCCCCCCCCCC,5.46,,,,,382.44,0,0,22,125.5304,0,8.9046
CC(C)(C)C(=O)Cl,1.43,,,,,120.03,0,1,0,30.315,17.07,1.7979
CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,3.08,0.0499,5.32,13.535676,,283.02,0,2,1,69.786,37.38,3.2829
CCn1cc[n+](C)c1.Cc1ccc(S(=O)(=O)[O-])cc1,0.05,,,,,282.1,0,4,2,70.4242,66.01,1.23162
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(O)(C(=O)O)CC(O)C1O,-0.23,,,,,354.1,6,8,4,82.5188,164.75,-0.6459
C=CCOc1c(Br)cc(Br)cc1Br,4.85,,,,,367.8,0,1,3,65.234,9.23,4.5389
CS(=O)(=O)OCCCNCCCOS(C)(=O)=O,-1.71,,,,,289.07,1,7,10,63.6953,98.77,-0.6914
C[SiH](C)O[SiH](C)C,2.46,,,,,134.06,0,1,2,38.839,9.23,0.9698
NC(=O)C(=O)N=NCc1ccc([N+](=O)[O-])o1,0.03,,,,,226.03,1,6,3,48.1238,141.16,0.1519
Clc1c(Cl)c(Cl)c2c(c1Cl)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1O2,8.70845,,,,,455.74,0,2,0,93.112,18.46,8.8118
CC(C)(C)c1cc(CCC(=O)NN)cc(C(C)(C)C)c1O,3.37,,,,,292.22,3,3,3,86.1579,75.35,2.9097
CSCCC=O,1.17,,,,,104.03,0,2,3,29.063,17.07,0.9384
CC(=O)OCc1ccc2c(c1)OCO2,1.65,,,,,194.06,0,4,2,48.035,44.76,1.4784
COc1ccc(Cl)cc1C,2.9,,,,,156.03,0,1,1,42.741,9.23,2.65702
O=C(CC(=O)C(F)(F)F)c1ccccc1,2.64,,,,,216.04,0,2,3,46.4515,34.14,2.3908
Clc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl,6.62,,6.83E-05,0.000173776,,289.92,0,0,1,71.918,0,5.9672
CC(C)(C)C(NC(=O)C(CC1CCCC1)CN(O)C=O)C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1,2.67,0.2,,,,530.31,2,7,10,140.4292,111.65,2.6345
N#CC(Br)Br,2.02,,,,,196.85,0,1,0,27.255,23.79,1.62588
CCOC(=O)C=CC(=O)O,-0.03,,,,,144.04,1,3,3,33.4088,63.6,0.1903
Nc1ccc(-c2ccc(F)cc2)cc1,3.08,,,,,187.08,1,1,1,56.2484,26.02,3.0749
NC(C(=O)O)c1ccc(O)cc1,-0.34,,,,,167.06,3,3,2,42.671,83.55,0.4766
O=C1OC2C(O)C(O)OC2C1O,-2.33,,,,,176.03,3,6,0,32.7734,96.22,-2.6492
C=C(C)C(=O)OCCOP(=O)(O)OCCOC(=O)C(=C)C,1.23,,,,,322.08,1,7,10,73.2753,108.36,1.3586
CC(=O)C1=C(C)C2CC3(C1)C(C)CCC3C2(C)C,4.13,,,,,246.2,0,1,1,74.207,17.07,4.3742
CCCC1CCCCN1,2.17,,,,,127.14,1,1,2,40.5497,12.03,1.9286
Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1,3.67,1.24E-08,22.4,56.99232,,350.13,2,2,2,107.0756,40.46,5.4609
C=C(C)C(=O)OCCCCCCCCCCCCCCCCCC,9.17,,,,,338.32,0,2,18,105.319,26.3,7.3672
CCCCCCCCCCCCC1CO1,6.18,,,,,212.21,0,1,11,66.201,12.53,4.6962
CC1COc2ccccc2N1,2.08,,,,,149.08,1,2,0,45.0217,21.26,1.8794
Cc1ccc(S(=O)(=O)NC(=O)NC(C)Cc2ccccc2)cc1,2.74,,,,,332.12,2,3,5,89.6402,75.27,2.61412
CC(=O)Oc1cc(C(F)(F)F)ccc1C(=O)O,2.41,0.01,,,,248.03,1,3,2,49.7123,63.6,2.3289
Oc1ccc(C(O)CNCCCCCCNCC(O)c2ccc(O)c(O)c2)cc1O,-0.68,,,,,420.23,8,8,13,113.6702,145.44,2.0156
C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)CCCC(C)(C)O)CC(O)CC1O,6.47,,,,118.4891266,416.33,3,3,6,124.0384,60.69,5.7047
CC(=O)OC1CCC(C(C)(C)C)CC1,4.8,,,,,198.16,0,2,1,56.967,26.3,3.1544
CC[S+](CC)CC.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,399.01,0,4,5,72.2966,82.38,2.7237
Fc1ccccc1-c1ccccc1,4.26,,,,,172.07,0,0,1,51.836,0,3.4927
Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCl)OCCCl)ccc12,3.65,,,,,413.96,0,6,8,93.8095,74.97,4.75252
O=[N+]([O-])c1cccc(Cl)c1Cl,3.05,,,,,190.95,0,2,1,43.1164,43.14,2.9016
COc1cc(C)cc(O)c1,1.88,,,,,138.07,1,2,1,39.3958,29.46,1.70922
O=C(O)c1cc(Cl)cc(Cl)c1O,2.74,,,,,205.95,2,2,1,45.0861,57.53,2.3972
Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,-2.17,,,,,244.08,4,9,2,53.7138,143.72,-3.168
FC(F)(F)c1ccc(Cl)cc1Cl,3.95,,,,,213.96,0,0,0,41.464,0,4.0122
CCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(CCSC)NC(=O)C(CCC(N)=O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C(N)Cc1c[nH]cn1)C(C)O)C(C)O)C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(CCCCN)C(=O)NC(CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CO)C(=O)NCC(=O)NC(C)C(=O)N1CCCC1C(=O)N1CCCC1C(=O)NC(CO)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(=O)NC(CCCCN)C(N)=O,,0.45,,,10.76295298,4855.54,70,71,169,1225.6154,2060.16,-22.91253
O=C1C(=O)C(O)C(=O)C(O)C1=O,-1.15,,,,,172,2,6,0,32.0416,108.74,-3.0018
CCOP(=O)(NC(C)C)Oc1ccc(S(C)(=O)=O)c(C)c1,3.07043,,,,,335.1,1,5,7,82.421,81.7,2.91992
C=CN(C)C(C)=O,-0.269991,,,,,99.07,0,1,1,28.641,20.31,0.6082
CNC(=O)c1ccccc1Sc1ccc2c(C=Cc3ccccn3)n[nH]c2c1,3.53,0.004,,,558.0813241,386.12,2,4,5,113.2139,70.67,4.6391
BrC1CCC(Br)C(Br)CCC(Br)C(Br)CCC1Br,5.92,,,,,635.65,0,0,0,103.992,0,6.9216
CC(C)(O)CCCC1=CCC(C=O)CC1,3.1,,,,,210.16,1,2,5,61.6368,37.3,2.853
CN(C)C1CSSSC1,1.52,,,,,181.01,0,4,1,49.982,3.24,1.9598
CC1OCCC1=O,0.28,,,,,100.05,0,2,0,25.038,26.3,0.3643
CC1COC2(c3ccccc3Cl)c3cc(Cl)ccc3NC(=O)CN12,3.36,,,,,362.06,1,3,1,94.4337,41.57,3.8673
CC(C(=O)O)c1ccc(N2Cc3ccccc3C2=O)cc1,2.77,0.01,,,,281.11,1,2,3,79.4483,57.61,3.0351
CCCCCCCCCCCC(=O)NCCCN(C)C,3.46,,,,,284.28,1,2,14,88.0247,32.34,3.9752
CCO[Si](C)(CCCN)OCC,2.81856,,,,,191.13,1,3,7,53.3484,44.48,1.4802
C=C(C)C(=O)OCCCCCCCCCC,5.38,,,,,226.19,0,2,10,68.383,26.3,4.2464
C[N+](C)(CCCCCC[N+](C)(C)C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21,5.83,,,,,502.33,0,0,9,159.8608,0,8.2396
O=C=Nc1cccc2c(N=C=O)cccc12,2.53516,,,,,210.04,0,4,2,59.511,58.86,2.7744
O=C=NC1CCCCC1,1.3,,,,,125.08,0,2,1,34.9945,29.43,1.6549
Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.NCCN,-3.03,0.4,,,0.582528055,420.2,4,12,1,111.2602,197.4,-3.1756
Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O,5.2057,,,,,471.06,1,5,7,111.1178,59.42,6.34054
N=c1ccn2c(n1)OC1C(O)C(CO)OC12,-2.37,,,,,225.07,3,7,1,49.5003,100.59,-1.62583
CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl,3.2,,,,,275.08,1,2,3,75.3812,29.1,3.7211
CC=CCC=CCCCCCCCCOC(C)=O,6.06642,,,,,252.21,0,2,11,77.523,26.3,4.8026
N=C(N)NC(=N)N1CCOCC1,-0.37,,,,,171.11,4,3,0,45.1685,98.22,-1.26356
CC(=O)C=Cc1ccc2c(c1)OCO2,1.82,,,,,190.06,0,3,2,52.28,35.53,2.0175
O=C1Nc2cc(Cl)ccc2Oc2ccccc21,4.06,,,,,245.02,1,2,0,65.9212,38.33,3.698
CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,2.5,,,,,295.17,0,3,3,91.1775,26.79,2.9763
O=c1nc[nH]c2[nH]ncc12,-0.5,0.97,,,,136.04,2,3,0,34.5094,74.43,-0.3538
CC1C(=O)OC2CCN3CC=C(COC(=O)C(C)(O)C1(C)O)C23,-0.02,,,,,325.15,2,7,0,79.3116,96.3,-0.3926
O=C(O)c1cc(O)c2ccccc2c1O,2.16,,,,,204.04,3,3,1,54.2369,77.76,1.9492
CNC(=O)Oc1cc(C)c(N(C)C)c(C)c1,2.56,,,,,222.14,1,3,2,65.3267,41.57,2.08764
CCC=CCCOC(=O)CCCCC,4.23,,,,,198.16,0,2,8,59.149,26.3,3.4662
CC(=O)NNC(C)=O,-1.15,,,,,116.06,2,2,0,27.6334,58.2,-0.8264
CCN(CCC#N)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2)cc1,3.26,,,,,323.14,0,6,7,91.8314,94.89,4.75018
CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,4.02,0.0223,5.87,14.935041,,323.2,1,4,3,97.6278,50.94,4.8399
CCC(C)N1C(=O)N=C(C)C(Br)C1=O,2.11,0.0852,0,,,260.02,0,2,2,57.819,49.74,1.9715
COC(=O)Nc1nc2cc(C(=O)C3CC3)ccc2[nH]1,1.65,,,,,259.1,2,4,3,69.1759,84.08,2.3339
COC(=O)Nc1nc2cc(C(=O)c3ccccc3)ccc2[nH]1,2.83,0.086,,,219.9357405,295.1,2,4,3,81.9959,84.08,2.9722
COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1.6,,,,,301.05,2,5,3,79.8729,84.08,3.0337
Cc1cc(-c2ccc(NN=C3C=Cc4c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c4C3=O)c(C)c2)ccc1NN=C1C=Cc2c(S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c(N)c2C1=O.[Na+].[Na+].[Na+].[Na+],-0.31,,,,,959.98,4,20,9,203.758,363.76,-9.87756
CCn1nc(Cc2ccccc2)cc1C1CCN(CC2CC(N(C)C(C(=O)O)C(C)C)CC2c2cccc(F)c2)CC1,6.5,,,,,574.37,1,5,11,165.2418,61.6,6.4157
Cc1c(C)n(Cc2ccccc2)c2ccc(C(=O)OCCN(C)C)cc12,2.97,,,,,350.2,0,4,6,105.7925,34.47,4.02484
Cc1c(C)n(CCN(C)C)c2ccc(C(=O)OCCN(C)C)cc12,2.09,,,,,331.23,0,5,7,98.8025,37.71,2.53814
CCC(=O)C1CC(C(C)C)CC=C1C,4.13,,,,,194.17,0,1,3,60.107,17.07,3.594
CN1CCN2c3c(cccc31)C1CN(CCCC(=O)c3ccc(F)cc3)CCC12,2.328,0.026,,,130.6358466,393.22,0,4,5,114.6085,26.79,3.9165
CNC(=O)c1cnn(-c2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)c1,-0.39,0.7,,,,390.14,5,12,4,93.257,186.46,-2.4347
O=Cc1cccc(Br)c1,2.38,,,,,183.95,0,1,1,39.5295,17.07,2.2616
BrCC1CO1,0.85,,,,,135.95,0,1,1,23.534,12.53,0.7801
Nc1cnn(C2OC(CO)C(O)C2O)c(=O)n1,-1.83,,,,,244.08,4,9,2,53.7138,143.72,-3.168
CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,7,,,,,396.27,1,3,4,113.7958,46.53,6.1305
NC(CO)C(=O)O,-3.07,,,,,105.04,3,3,2,22.697,83.55,-1.6094
CNC1CC(N)C(O)C(OC2OC(CO)C(O)C3OC4(OC(C(N)CO)C(O)C(O)C4O)OC23)C1O,-3.39,,,,,527.23,11,16,6,114.5119,272.06,-7.2706
CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2,3.64,0.05,5.05,12.848715,50.07416481,392.21,4,4,6,115.59,85.35,3.1489
O=C(C(Cc1ccc(Cl)cc1)N=C(O)C1Cc2ccccc2CN1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1,4.56,,27.54,70.070022,,588.3,2,6,8,164.6255,95.64,5.4029
CC(=NO)c1ccc(OCC(=O)N2CCCCC2)cc1,1.95,,,,,276.15,1,4,4,76.3655,62.13,2.2761
CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C,3.82,0.009787,16.24,41.319432,,281.09,1,5,7,71.0407,56.79,2.3388
CSc1ccc(O)cc1C,2.46,,,,,154.05,1,2,1,44.6248,20.23,2.42252
Cc1ccc(N=Nc2c(O)ccc3ccccc23)c(C)c1,4.44,2.63E-08,0,,,276.13,1,3,2,85.7048,44.95,5.57764
CC(=O)c1ccc(OCC(=O)N2CCCCC2)cc1,2.32,,,,,261.14,0,3,4,72.3725,46.61,2.2805
CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,1.98,0.46,0,,,275.06,0,6,7,64.5829,87.9,3.1547
O=C(O)C(O)C(O)C(O)C(O)C(O)CO,-2.45,,,,,226.07,7,7,6,44.7556,158.68,-4.1322
Cc1cc(C(=O)O)ccc1[N+](=O)[O-],2.42,,,,,181.04,1,3,2,44.7927,80.44,1.60142
O=C(CCOCCOCCOCCOCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I,2.16,,,,,1287.59,4,8,19,212.874,169.72,6.1344
O=C(c1ccc(O)cc1)c1ccc(O)c(O)c1O,2.35,,,,,246.05,4,5,2,62.9757,97.99,1.74
OCCCNc1ccccc1,0.57,,,,,151.1,2,2,4,46.6345,32.26,1.4809
CC(=O)Nc1c(I)c(C(=O)NC2C(O)OC(CO)C(O)C2O)c(I)c(N(C)C(C)=O)c1I,-1.89,,,,,788.85,6,8,5,139.2141,168.66,-0.0288
CCN(CC)CCNc1ccc(CO)c2sc3ccccc3c(=O)c12,2.38,,,,,356.16,2,5,7,107.8015,52.57,3.6607
CC(Oc1c(Cl)cccc1Cl)C1=NCCN1,3.48,0.45,,,4.054097362,258.03,1,3,3,66.8567,33.62,2.7624
CC(C)(C)c1ccc(OCC2CO2)cc1,3.16,,,,,206.13,0,2,3,60.377,21.76,2.7617
CCOc1ccc2ccc(=O)oc2c1,2.19,,35.48,90.271764,,190.06,0,3,2,53.653,39.44,2.1917
O=C(C=Cc1ccc(O)c(O)c1)OC1CC(OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)CC(O)C1O,1.98,,,,,516.13,7,11,7,125.1976,211.28,1.0296
CC1(C)OC2CC3C4CCC5=CC(=O)CCC5(C)C4(F)C(O)CC3(C)C2(C(=O)CCl)O1,3.42,,,,,454.19,1,5,2,112.3268,72.83,3.8893
COCN(COC)c1nc(N(COC)COC)nc(N(COC)COC)n1,2.52,,,,,390.22,0,12,15,98.52,103.77,-0.0858
CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1,3.61,,,,,555.13,3,6,5,147.4284,135.22,3.7458
CCCCO[Al](OCCCC)OCCCC,6.1,,,,,246.18,0,3,12,68.334,27.69,3.4214
COC(=O)CCC1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21,3.75,0.09,,,105.5856036,438.07,0,6,4,109.868,69.37,4.18352
CNC.O=[N+]([O-])O,0.14,,,,,108.05,2,3,0,23.7646,75.4,-0.5121
COc1cc(C(=O)NC2CCCNC2)cc(OC)c1OC,0.91,,,,,294.16,2,5,5,79.4559,68.82,1.1942
CC(C)=CCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,3.65,,,,,320.15,0,2,4,95.394,40.62,3.9539
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,2.85,0.01676,0,,,313.98,1,1,4,33.4788,37.3,3.1745
CCCc1ncc(C(=O)O)s1,1.34,,,,,171.04,1,3,3,43.0683,50.19,1.7938
FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)C1(F)F,8.35,,,,,461.97,0,0,0,47.254,0,5.5126
FC1(F)C(F)(F)C(F)(F)C2(F)C(F)(C1(F)F)C(F)(F)C(F)(F)C1(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C12F,8.53,,,,,623.96,0,0,0,64.826,0,7.2134
CC1CC(=O)O1,-0.28,,,,,86.04,0,2,0,20.171,26.3,0.3218
CO[Si](CCCNc1ccccc1)(OC)OC,2.41,,,,,255.13,1,4,8,71.1367,39.72,2.3667
COC1C(O)CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC1C,1.8,,,,,794.45,5,14,8,197.401,192.06,2.8722
FC(F)(F)C(Cl)Cl,2.18,0.5388,51.48,130.980564,,151.94,0,0,0,21.549,0,2.3524
OCCC(O)CO,-1.1,,,,,106.06,3,3,3,24.7954,60.69,-1.278
CC1C(=O)C(=O)C=CN1C,-0.77,,,,,139.06,0,3,0,36.379,37.38,-0.0278
O=S(=O)(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,3.3,,,,,297.78,0,2,0,49.4998,34.14,3.0566
CNNC,-0.48,,,,,60.07,2,2,1,18.1194,24.06,-0.6598
CC(N)Cc1ccc(O)cc1,-0.15,,,,,151.1,2,2,2,45.4602,46.25,1.2819
O=C(CCCl)NCCc1ccccc1,2.3,,,,,211.08,1,1,5,58.4927,29.1,1.9742
CON(C)C(=O)Nc1ccc(Br)cc1,2.38,,,,,258,1,2,2,57.9327,41.57,2.4742
C#CCN(C)Cc1ccccc1,2.66,,,,,159.1,0,1,3,51.609,3.24,1.7516
O=[N+]([O-])c1cc(I)c(O)c(I)c1,3.6,,,,,390.82,1,3,1,60.1952,63.37,2.5096
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O,-0.72,1,,,4.715,224.08,2,5,2,56.1955,84.32,-0.70908
COP(=O)(NC(C)=O)SC,-0.85,0.8684,0,,,183.01,1,4,3,41.9472,55.4,1.24
CCCCCCCCCCCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO,2.56,,,,,582.43,1,10,37,156.3008,103.3,4.049
C=CC(OCC)OCC,0.75,,,,,130.1,0,2,5,37.237,18.46,1.5715
O=C(OCCOCCO)c1ccccc1Nc1cccc(C(F)(F)F)c1,3.37,,,,,369.12,2,5,8,89.356,67.79,3.6147
COC(=O)C=CC(=O)O,-0.5,,,,,130.03,1,3,2,28.7918,63.6,-0.1998
Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)nc1O,0.19,0.914,2.414,6.1419402,1850.78125,267.1,2,7,3,63.4456,133.34,0.21602
O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,1.71,0.01,,,,303.08,1,2,9,80.6688,40.54,3.3779
C1=CCC2CC=CC2C1,3.79,,,,,120.09,0,0,0,39.111,0,2.5287
C=CC1CC2C=CC1C2,3.89669,,,,,120.09,0,0,1,39.041,0,2.3846
CCN(CC)C(=O)c1ccc(O)c(OC)c1,1.89,,,,,223.12,1,3,4,61.9103,49.77,1.8828
CC(=O)Nc1ccc2c(c1)Cc1cc(NC(C)=O)ccc1-2,2.2,,,,,280.12,2,2,2,83.2914,58.2,3.1746
CC(C)N1C(=O)c2ccccc2C1=O,1.12,,,,,189.08,0,2,1,52.078,37.38,1.691
CC(C)CCCCCCCCCCCCCCC(=O)O,7.33,,,,,284.27,1,1,15,87.1118,37.3,6.1884
C=CS(=O)(=O)O,0,,,,,107.99,1,2,1,21.7456,54.37,0.0177
COC1=C(OC)C(=O)C(CC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)=C(C)C1=O,7.42,,,,,862.68,0,4,31,274.725,52.6,17.8539
CCN(CC)CCOC1CCC2(C)C(=CCC3C4CCC(=O)C4(C)CCC32)C1,6.8,,,,,387.31,0,3,6,114.238,29.54,5.2453
Cc1ccc(C(=O)Oc2ccc(C(O)CNC(C)(C)C)cc2OC(=O)c2ccc(C)cc2)cc1,4.71,,,,,461.22,2,6,7,131.4325,84.86,5.16334
CC(C)NC(=O)c1ccccc1N,0.81,,,,,178.11,2,2,2,53.4566,55.12,1.407
CC=C(C)CCCC(C)(C)O,3.07383,,,,,156.15,1,1,4,49.5798,20.23,2.8938
CC(C)CCCCCOC(=O)CCS,4.16,,,,,218.13,1,3,8,62.735,26.3,3.0659
CN(C)CCCN1c2ccccc2CCc2cc(O)ccc21,3.56,0.36,,,,296.19,1,3,4,92.1338,26.71,3.5806
CC1Cc2c(Cl)cc(C(=O)NC(Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1,4.74,0.0002,,,,403.08,3,5,5,100.7343,112.93,2.5727
Cc1cc2c(C(C)C)c(O)c(O)c(C=O)c2c(O)c1-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O,4.59,0.01,,,,518.19,6,8,5,145.3058,155.52,6.38224
CCCCCCC(=O)OC1CCC2C3CCC4CC(=O)C=C(C)C4(C)C3CCC12C,8.14,,,,,414.31,0,3,6,119.896,43.37,6.6465
C[N+](C)(C)CC1CO1,0.24,0.518,0,,,116.11,0,1,2,32.6394,12.53,0.0914
CN(C)CCOCCN(C)C,0.25,,,,,160.16,0,3,6,47.927,15.71,0.1262
CN1CCN(C(c2ccccc2)c2ccccc2)CC1,3.83,,,,,266.18,0,2,3,83.797,6.48,3.0234
Cc1sccc1Br,2.79,,,,,175.93,0,1,0,36.756,0,2.81902
CC(O)C#CC(C)O,0.17,,,,,114.07,2,2,0,31.1376,40.46,-0.2486
O=C(CCl)c1ccc(Oc2ccc(C(=O)CCl)cc2)cc1,4.07,,,,,322.02,0,3,6,83.059,43.37,4.3219
CN(C)CCN(C)CCN(C)C,0.19,,,,,173.19,0,3,6,54.605,9.72,0.0414
CCC(C)(Oc1ccc(C2(c3ccc(OC(C)(CC)C(=O)O)cc3)CCCCC2)cc1)C(=O)O,5.24,,,,,468.25,2,4,10,130.6686,93.06,6.201
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(C(=O)O)CCC12,3.04,,,,,316.2,1,2,1,87.8358,54.37,4.2191
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCO)CC2)n1,2.98,0.02,,,,487.16,3,9,7,132.0467,106.51,3.31354
CC(CCC(=O)O)C1CCC2C3CCC4CC(O)CCC4(C)C3CC(O)C12C,3.49,,,,,392.29,3,3,4,108.6474,77.76,4.4779
CO[Si](C)(OC)c1ccccc1,2.4,,,,,182.08,0,2,3,51.712,18.46,1.2584
CCCCCCCCCCCCCOS(=O)(=O)O,3.08,,43.1,109.65933,,280.17,1,3,13,73.9616,63.6,4.1168
CCCCCC=CC=CC(=O)OCC,4.17,,,,,196.15,0,2,7,59.055,26.3,3.2422
N#CC(CCN1CCC(C(N)=O)(N2CCCCC2)CC1)(c1ccccc1)c1ccccc1,3.91,0.061,,,,430.27,1,4,7,126.9174,73.36,3.69218
CCN(CC)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,2.67,,,,,327.18,1,4,8,94.6298,49.77,2.8075
CCN1CC2(COC)C(O)CC(OC)C34C5CC6(O)C(OC)C(O)C(OC(C)=O)(C5C6OC(=O)c5ccccc5)C(C(OC)C23)C14,1.61,,,,,645.31,3,12,9,160.4679,153.45,0.6481
CCN(CC)CCC(=O)N1c2ccccc2Sc2ccc(C(F)(F)F)cc21,4.98,,,,,394.13,0,3,5,101.56,23.55,5.5666
CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C,3.14,,,,,404.18,0,4,2,106.59,60.44,4.7517
OC(O)C(Cl)(Cl)Cl,0.99,,,,,163.92,2,2,0,28.5156,40.46,0.6673
CNN.O=S(=O)(O)O,-2.02,,,,,144.02,4,4,0,27.4245,112.65,-1.5733
Cc1cccc(OCC(O)CNC(C)(C)C)c1C,2.99,,,,,251.19,2,3,5,75.1735,41.49,2.43124
N#CC(Cl)Cl,1.3,,,,,108.95,0,1,0,21.107,23.79,1.31368
Cc1ccccc1N=Nc1ccc(NC(=O)c2ccnn2C)c(C)c1,3.18804,,,,,333.16,1,5,4,97.6952,71.64,4.70464
CC(=O)OCCN(CCOC(C)=O)c1ccc(N=Nc2ccc([N+](=O)[O-])cc2C#N)cc1,2.42,,,,,439.15,0,10,10,113.9084,147.49,3.81448
N#CSCc1ccccc1,1.99,,,,,149.03,0,2,2,43.35,23.79,2.40088
NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0.34,,,,,200,1,3,2,46.6243,86.23,1.3471
CCCCC(CC)COP(OCC(CC)CCCC)OCC(CC)CCCC,9.24658,,,,,418.36,0,3,21,124.694,27.69,8.9123
CC1(C)C(O)C(C)(C)C1O,1.63,,,,,144.12,2,2,0,39.5756,40.46,0.7742
CCCCN1CCCC1C(=O)Nc1c(C)cc(C)cc1C,3.42,,,,,288.22,1,2,5,88.7857,32.34,3.81486
CCCCCCCCC=CCCCCCCCC(N)=O,7.21,,,,,281.27,1,1,15,88.6464,43.09,5.5092
CCC=CCC=CCC=CCCCCCCCC(=O)OC,6.29,,,,,292.24,0,2,13,91.28,26.3,5.7489
CC1CCCC(=O)C1=O,0.63,,,,,126.07,0,2,0,33.029,34.14,0.9446
COP(=O)(OC)OC(Br)C(Cl)(Cl)Br,1.38,,,,,377.78,0,4,5,58.7885,44.76,3.6512
O=C1C=CC(=O)N1c1cccc(N2C(=O)C=CC2=O)c1,1.21,,,,,268.05,0,4,2,69.708,74.76,0.5454
NC(Cc1cc(I)c(O)c(I)c1)C(=O)O,0.7,,,,,432.87,3,3,3,72.856,83.55,1.5558
C=CC(Cl)c1ccccc1,3.33,,,,,152.04,0,0,2,45.233,0,3.1525
CN1N=C(C(N)=O)CCC1=O,-1,,,,,155.07,1,3,1,38.6334,75.76,-0.9201
O=[N+]([O-])C1(Br)COCOC1,0.01,,,,,210.95,0,4,1,35.4234,61.6,0.3586
CNP(=O)(OC)Oc1ccc(C(C)(C)C)cc1Cl,3.42,,,,,291.08,1,3,4,74.4552,47.56,3.9902
CC12CCC3c4ccc(OC(=O)N(CCCl)CCCl)cc4CCC3C1CCC2O,4.64,,,,,439.17,1,3,5,116.1028,49.77,5.182
COP(=S)(OC)Oc1cc(Cl)c(Cl)cc1Cl,4.98,,,,,319.9,0,4,4,70.403,27.69,4.5429
CCOC(=O)N1CCC(=O)CC1,0.47,,,,,171.09,0,3,1,42.836,46.61,0.8078
CS(=O)(=O)OCC(O)C(O)COS(C)(=O)=O,-2.55,,,,,278.01,2,8,7,53.6052,127.2,-2.3394
Clc1ccc2c(c1)C(c1ccccc1)=NCc1nncn1-2,2.5,,,,,294.07,0,4,1,82.154,43.07,3.2717
CCSCc1ccccc1OC(=O)NC,2.04,,,,,225.08,1,3,4,63.3617,38.33,2.6579
CO[Si](OC)(OC)c1ccccc1,1.88,0.7107,,,,198.07,0,3,4,52.857,27.69,0.7717
C=C(C)C(=O)OCCCCCCCC(C)C,5.49,,,,,226.19,0,2,9,68.313,26.3,4.1023
Cc1cc2nc(N)sc2cc1C,2.17,,,,,178.06,1,3,0,53.5064,38.91,2.49534
CCCCOCC(C)OCC(C)O,1.77,,,,,190.16,1,3,8,52.8218,38.69,1.589
CCCOCC(C)OCC(C)O,1.31,,,,,176.14,1,3,7,48.2048,38.69,1.1989
COc1cc(-c2ccc(-[n+]3nc(-c4ccccc4)nn3-c3ccc([N+](=O)[O-])cc3)c(OC)c2)ccc1-[n+]1nc(-c2ccccc2)nn1-c1ccc([N+](=O)[O-])cc1,3.64,,,,,746.23,0,12,11,202.0608,173.92,6.236
COc1c2occc2cc2ccc(=O)oc12,1.96,0.09,0,,,216.04,0,4,1,58.808,52.58,2.5478
O=C(NCCc1c[nH]c2ccccc12)c1cccnc1,2.18,,,,,265.12,2,2,4,78.5729,57.78,2.5354
C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1,5.77,,,,,368.23,0,2,6,118.216,6.48,5.107
NC1CCCCC1.NC1CCCCC1.O=P(O)(O)OCC(O)CO,-2.64,,,,,370.22,6,6,4,93.2095,159.26,1.0045
NC(=O)N1c2ccccc2C=Cc2ccccc21,2.45,0.5141,2.375,6.0427125,0.560822409,236.09,1,1,0,73.5344,46.33,3.3872
CCCCCCCCOC1OC(CO)C(O)C(O)C1O,1.46,,,,,292.19,4,6,9,73.0952,99.38,0.1634
O=C(Oc1ccc(Br)cc1)N1CCN2CCC1CC2,3.28,,,,,324.05,0,3,1,76.334,32.78,2.7279
CCCCC(CC)COP(=O)(O)OCC(CC)CCCC,4.04,,9.993,25.4251899,,322.23,1,3,14,88.3413,55.76,5.5528
CCOP(=S)(S)OCC,1.24,,,,,185.99,1,3,4,46.523,18.46,2.2137
CCOP(=S)(OCC)SCCSCC,4.02,1.65E-06,412,1048.2516,,274.03,0,5,9,72.994,18.46,3.7702
CCOP(=S)(OCC)SCSCC,3.69,0.0129,0,,,260.01,0,5,8,68.127,18.46,3.7277
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,2.86,0.02832,14.19,36.103617,,263,0,6,5,62.0274,70.83,2.4909
C#CC1(OC(C)=O)CCC2C3CCC4=CC(OC(C)=O)CCC4C3CCC21C,4.04,,,,,384.23,0,4,2,105.97,52.6,4.4259
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(c6cccs6)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1O,1.65,0.0044,,,,656.16,3,14,6,155.9434,160.83,2.7529
CC(C)CCCCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1,6.41,,,,,390.2,0,4,13,110.2385,44.76,7.2657
CCC(=O)c1ccc2c(c1)N(CCCN1CCN(CCO)CC1)c1ccccc1S2,3.52,,,,,425.21,1,6,8,123.2173,47.02,3.882
O=Cc1cc(O)ccc1Br,2.33,,,,,199.95,1,2,1,41.1943,37.3,1.9672
Cc1nc(C)c(Cl)c(O)c1Cl,2.29,,,,,190.99,1,2,0,45.3958,33.12,2.71084
Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1,4.62,,136.5,347.29695,,315.98,2,2,2,78.3466,40.46,4.5999
Nc1nc(CC(=O)O)cs1,-0.53,,,,,158.01,2,4,2,37.8662,76.21,0.3524
C=CC(=O)OCCCCCC(C)C,4.1,,,,,184.15,0,2,7,54.462,26.3,2.932
CCOC(=O)Nc1ccc2c(c1)N(C(=O)CCN1CCOCC1)c1ccccc1S2,2.98,,,,,427.16,1,6,5,116.6737,71.11,4.1066
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1CC1CC1,3.73,,,,,324.1,0,2,3,93.477,32.67,3.934
CC1N=C(N)OC1c1ccccc1,0.23,,,,,176.09,1,3,1,51.3524,47.61,1.4611
CC(C)(O)c1ccc(C(C)(C)O)cc1,2.8,,,,,194.13,2,2,2,56.9316,40.46,2.1414
C1CCCCCCCCCCC1,6.18,,,,,168.19,0,0,0,55.404,0,4.6812
CC1(C)C2CCC3(C2)C1C(=O)CCC3(C)C,4.26,,,,,220.18,0,1,0,65.067,17.07,3.818
CCCCC(CC)COC(=O)COc1ccc(Cl)cc1C,5.87,,,,,312.15,0,3,9,85.949,35.53,4.78682
CCCCCCCC[Si](OCC)(OCC)OCC,4.71,0.026,11.06,28.139958,,276.21,0,3,13,78.815,27.69,4.3953
CCSC(=O)Cl,1.2,,,,,123.97,0,2,1,29.381,17.07,2.0983
CCSC(=O)N(CC)CC,1.79,,,,,161.09,0,2,3,46.449,20.31,2.2013
CCCCOC(O)CC,1.16,,,,,132.12,1,2,5,37.1578,29.46,1.5315
O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,5.41,,5.37,13.662891,,481.04,1,3,5,89.4776,57.61,4.7564
COC(=O)CCS,0.36,,,,,120.02,1,3,2,30.486,26.3,0.4793
NC(=O)N1c2ccccc2CC(O)c2ccccc21,2.14,0.7,,,,254.11,2,2,0,73.2702,66.56,2.4929
CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2C=NOC(C)(C)C,2.05,,,,,447.18,1,8,3,122.9568,103.01,3.2286
CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,4.2,0.0134,49.7,126.45171,,305.1,0,7,7,79.261,56.71,2.52732
CC(CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1,3.61,,,,,392.25,0,3,6,115.901,32.78,3.5634
CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,4.96,0.007932,2.6,6.61518,,348.93,0,5,6,77.432,40.58,4.7181
Cc1cccc(N2CC(CO)OC2=O)c1,1.13,0.49,,,,207.09,1,3,2,55.8798,49.77,1.31252
CCCCCCC(C(C)=O)C(=O)OCC,3.63499,,,,,214.16,0,3,8,59.563,43.37,2.7251
CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,2.18,,,,,460.21,3,7,6,115.7914,138.2,1.9733
C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O,3.33,0.0232,41.4,105.33402,,396.23,0,4,2,110.934,60.44,4.7414
CCCCOC(=O)CCCCCCCC(=O)OCCCC,5.15,,,,,300.23,0,4,14,84.053,52.6,4.4037
CCCCCCCCOC(=O)C=CC(=O)OCCCCCCCC,6.38005,,,,,340.26,0,4,16,97.81,52.6,5.35
CNC1CCC(c2ccc(Cl)c(Cl)c2)c2ccc(S(N)(=O)=O)cc21,3.32,,,,,384.05,2,3,3,97.1549,72.19,3.827
Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,1.91,0.02,1.597,4.0632471,17.12532761,445.18,3,6,7,114.9744,130.15,2.07812
CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],4.1,,7.216,18.3596688,,350.12,1,6,7,81.9602,115.54,3.7304
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl,2.27,,,,,303.93,0,4,2,54.7728,86.28,3.8286
CCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],4.3,,,,,322.09,1,6,5,72.7262,115.54,2.9502
COC(=O)c1cc(Cl)cc(Cl)c1,2.49,,,,,203.97,0,2,1,47.8015,26.3,2.78
COC(=O)c1cccc(Cl)c1,2.85,,,,,170.01,0,2,1,42.7915,26.3,2.1266
O=C(Cl)c1cc(Cl)cc(Cl)c1,3.52,,,,,207.92,0,1,1,46.6455,17.07,3.3724
Cc1cc(NC(=O)C(=O)O)cc(C)c1Oc1ccc(O)c2c1CCC2,3.34,0.0126,0,,,341.13,3,4,3,92.3873,95.86,3.31314
Cc1ccccc1-c1cc(N2CCN(C)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,6.92,0.003,,,437.8939076,578.25,0,4,5,147.002,39.68,6.78702
CC(=O)NC(Cc1ccccc1)C(=O)O,0.93,,,,,207.09,2,2,4,55.3865,66.4,0.8184
c1cncnc1,-0.398372,,,,,80.04,0,2,0,22.032,25.78,0.4766
[O-][n+]1cccc(C(Cl)=NOCC(O)CN2CCCCC2)c1,1.93,,,,,313.12,1,5,6,80.0418,72,1.0838
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,2.12,0.32,0.3894,0.99075042,1.633522727,308.08,0,4,1,86.891,43.07,3.58012
CN1C(=S)CN=C(c2ccccc2)c2cc(Cl)ccc21,3.17,,,,,300.05,0,2,1,89.401,15.6,3.9546
CCO[Si](C)(CCCOCC1CO1)OCC,2.3,,,,,248.14,0,4,10,64.853,40.22,1.9369
CNCc1cc(F)ccc1Oc1ccc(Cl)c(Cl)c1,3.82,,,,,299.03,1,2,4,75.6997,21.26,4.6442
CC1(C)CC(=O)CC(C)(C)N1O,0.12,,,,,171.13,1,3,0,46.0245,40.54,1.5977
O=C1CN=C(c2ccccc2Cl)c2cc(Cl)ccc2N1,3.15,0.051,,,,304.02,1,2,1,82.0397,41.46,3.7829
Cc1ccc2c(c1)OCC(=O)CO2,1.57,,,,,178.06,0,3,0,47.176,35.53,1.33532
O=C1C(=O)C(O)C1=O,-0.35,,,,,114,1,4,0,21.0278,71.44,-1.9318
Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,2.42,0.1,2.492,6.3403956,12.18220339,342.04,0,4,1,91.901,43.07,4.23352
CC1(C)SC2C(N=C(O)C(N=C(O)NC(=N)N)c3ccccc3)C(=O)N2C1C(=O)O,0.74,0.8,,,,434.14,6,6,5,111.8762,184.69,0.59677
COc1cc2[nH]c(=O)[nH]c(=O)c2cc1OC,1.06,,,,,222.06,2,4,2,58.2934,84.18,0.2336
COC(=O)C(Cl)C(=O)OC,0.09,,,,,166,0,4,2,33.673,52.6,-0.0602
CC(Cc1ccc(O)c(O)c1)(NN)C(=O)O,-1.27,0.24,,,43.93607525,226.1,5,5,4,56.8395,115.81,-0.0531
c1c[nH]cn1,-0.08,,,,,68.04,1,1,0,18.5877,28.68,0.4097
CCOC(=O)C(Br)c1ccccc1,2.94,,,,,241.99,0,2,3,54.743,26.3,2.6857
CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Br)cc1,5.45,3.63E-08,0,,,520.04,1,4,5,128.9882,50.16,6.3017
CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1,2.44,0.89,0,,,351.17,1,5,2,99.7152,68.78,1.5594
C1CCCC1,3,,,,,70.08,0,0,0,23.085,0,1.9505
CCCCCCCCCCCCCCCCC=CC1CC(=O)OC1=O,7.88,,,,,350.28,0,3,16,103.275,43.37,6.5037
O=C1Oc2ccccc2C(=O)C1C(CC(O)c1ccc(-c2ccc(Br)cc2)cc1)c1ccccc1,6.53,,,,,526.08,1,4,6,138.2353,63.6,6.7415
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)O,2.53,0.12,,,,481.17,3,7,10,122.6792,140.92,2.4017
c1cc(N(CC2CO2)CC2CO2)ccc1Cc1ccc(N(CC2CO2)CC2CO2)cc1,2.82,,,,,422.22,0,6,12,119.076,56.6,2.4854
COC(=O)Cc1cccc2ccccc12,3.28,,,,,200.08,0,2,2,59.668,26.3,2.5553
C=CC(=O)NC(C)(C)CC(C)=O,0.8,,,,,169.11,1,2,4,47.7167,46.17,1.0463
Cc1oc(C)c(C(=O)Nc2ccccc2)c1C,2.78,,,,,229.11,1,2,2,67.3142,42.24,3.45716
BrCCCBr.CN(C)CCCCCCN(C)C,2.75,,,,,372.08,0,2,9,87.781,6.48,3.8363
NC(=O)N1c2ccccc2CC(=O)c2ccccc21,2.17,0.6,,,498.5447304,252.09,1,2,0,72.6409,63.4,2.6422
CCOc1ccc(N=Nc2ccc(C=Cc3ccc(N=Nc4ccc(OCC)cc4)cc3S(=O)(=O)O)c(S(=O)(=O)O)c2)cc1,4.23,,,,,636.13,2,10,12,165.0152,176.64,7.9786
CC(C)C(=O)Oc1ccc(CO)cc1C(CCN(C(C)C)C(C)C)c1ccccc1,5.7,0.5,,,2.853598015,411.28,1,4,10,122.7178,49.77,5.3811
COC(=O)C1CC1,0.841788,,,,,100.05,0,2,1,24.74,26.3,0.5694
C=C(C)C(=O)OCCN(C)C,0.15,,,,,157.11,0,3,4,44.327,29.54,0.6673
CC1OC(=O)C(=O)C1C,0.38,,,,,128.05,0,3,0,29.725,43.37,0.1369
CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,1.38,,,,,262.06,1,6,2,64.7593,90.65,0.8433
Cc1cc(C(=C2C=CC(=Nc3ccc(S(=O)(=O)O)cc3)C=C2)c2ccc(Nc3ccc(S(=O)(=O)[O-])cc3)cc2)cc(S(=O)(=O)[O-])c1N.[Na+].[Na+],-2.62,,,,,737.05,3,11,8,175.3381,219.18,-0.91568
C1CCC2OC2C1,1.2609,,,,,98.07,0,1,0,27.129,12.53,1.3278
Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,6.96,0.01,42.66,108.539838,,527.29,2,6,7,156.3444,80.65,5.98642
OCCCc1cccnc1,0.6,,,,,137.08,1,2,3,39.6438,33.12,1.0065
Cc1occc1SSc1ccoc1C,4.19,,,,,226.01,0,4,3,58.604,26.28,4.28884
Cc1occc1S,1.88,,,,,114.01,1,2,0,30.697,13.14,1.87672
O=C(CCCN1CCN2CCCC2C1)c1ccc(F)cc1,2.8,,,,,290.18,0,3,5,80.9995,23.55,2.5686
CCCCCCCCCCC1CO1,5.51,,,,,184.18,0,1,9,56.967,12.53,3.916
CC1(C)CC(N)CC(C)(CN)C1,2.01,,,,,170.18,2,2,1,52.7688,52.04,1.4888
FCOC(C(F)(F)F)C(F)(F)F,1.82,,,,,200.01,0,1,2,22.958,9.23,2.4232
O=c1[nH]cc(S(=O)(=O)Cl)c(=O)[nH]1,0.327884,,,,,209.95,2,4,1,40.7222,99.86,-1.0093
Nc1cc(C(=O)O)ccc1Cl,1.36,,,,,171.01,2,2,1,42.8237,63.32,1.6204
CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,2.82,0.031,,,39.0332397,364.11,3,5,8,94.6882,118.72,3.0365
O=C([O-])CO.[Na+],-1.87726,,,,,98,1,3,1,12.0928,60.36,-5.2674
Cc1cc(O)ccc1N,1.29,,,,,123.07,2,2,0,37.2562,46.25,1.28282
Cc1cccc(O)c1N,0.77,,,,,123.07,2,2,0,37.2562,46.25,1.28282
Cc1ccc(N)cc1O,0.77,0.604,16,40.7088,,123.07,2,2,0,37.2562,46.25,1.28282
Cc1cc(C)c(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)c(C)c1,4.55,,,,,370.21,0,4,3,105.028,52.6,5.17196
NC(=O)c1ccc(N)cc1,-0.4,,,,,136.06,2,2,1,39.3723,69.11,0.3677
C=CCOC(=O)CC(C)C,2.56,,,,,142.1,0,2,4,40.611,26.3,1.7617
CC(=O)Nc1ccc(N=Nc2cc(C)ccc2O)cc1,2.75,,,,,269.12,2,4,3,77.7655,74.05,4.07442
O=C(CCl)NCO,-1.06,,,,,123.01,2,2,2,25.9485,49.33,-0.7088
CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1,2.45,0.3,,,24.7767509,323.14,3,2,3,92.4936,56.92,2.9793
O=C1CCCc2c(O)cccc21,2.05,,,,,162.07,1,2,0,45.3753,37.3,1.9112
O.O.O.O=C([O-])C([O-])C([O-])C(=O)[O-].O=C([O-])C([O-])C([O-])C(=O)[O-].[K+].[K+].[Sb+3].[Sb+3],-0.86,,,,,665.74,0,12,6,57.5294,347.26,-21.3397
O=C1CCC(C(=O)NC2CC2c2ccccc2)N1,1.4,,,,,244.12,2,2,3,66.8954,58.2,0.9373
C1CC2C3CCC(C3)C2C1,4.38,,,,,136.13,0,0,0,41.662,0,2.8326
CCN(CC)C(=O)SCc1ccc(Cl)cc1,3.4,1.88E-08,233,592.8219,,257.06,0,2,4,71.064,20.31,4.035
Cc1nc2ccc(Cl)cc2[nH]1,2.34,,,,,166.03,1,1,0,45.8407,28.68,2.52472
CC(=O)Nc1c(I)c(C(=O)O)c(I)c(C(=O)NCCO)c1I,2.04,0.865,,,0.75027075,643.78,4,4,5,105.275,115.73,1.8791
CC(C)c1cccc(C(C)C)c1N=C=O,3.30707,,,,,203.13,0,2,3,62.4015,29.43,3.9007
CSc1nc(NC2CC2)nc(NC(C)(C)C)n1,3.68,,,,,253.14,2,6,4,71.6284,62.73,2.3782
CC1=NC(C(C)C)=NC(=O)C1,0.55,,,,,152.09,0,2,1,45.006,41.79,1.4321
C(=CNc1ccccc1)C=Nc1ccccc1.Cl,-0.198844,,,,,258.09,1,2,4,81.0467,24.39,4.4365
NCCc1cc(O)c(O)cc1O,-1.35,,,,,169.07,4,4,2,44.1948,86.71,0.3046
Clc1cnc(Cl)c(Cl)c1Cl,3.71029,,,,,214.89,0,1,0,44.277,12.89,3.6952
CCCOCCO,0.32,,,,,104.08,1,2,4,28.1958,29.46,0.4053
CCC=CCCOC(C)OCC,2.59,,,,,172.15,0,2,7,51.088,18.46,2.7418
CCC=CCCC=CCO,3.01,,,,,140.12,1,1,5,44.8908,20.23,2.2813
C1CN2CCN1CC2,-0.15,,,,,112.1,0,2,0,32.88,6.48,-0.3824
Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCC(O)C5)cc3)CC4)cc12,5.21,,6.75,17.174025,,588.21,2,8,5,153.7047,113.65,5.051
CC1CC2OC3(OC2C(C)(C)O)C1C1(C)CCC24CC25CCC(OC2OCC(O)C(O)C2O)C(C)(C)C5CCC4C1(C)C3O,2.71,,,,,620.39,5,9,3,158.846,138.07,3.1214
O=C(OCC1(COC(=O)c2cccnc2)CCCC(COC(=O)c2cccnc2)(COC(=O)c2cccnc2)C1O)c1cccnc1,3.1,,,,,640.22,1,13,12,162.8018,176.99,3.512
CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,3.3,0.0141,30.8,78.36444,,306.13,3,3,3,89.8764,60.69,4.1577
CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O,2.4,,,,,291.18,2,4,5,82.968,58.56,2.3334
O=C(O)C(S)C(S)C(=O)O,-0.09,,,,,181.97,4,4,3,40.8196,74.6,-0.2476
Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCC3)c1,4.21,,,,,297.12,0,2,2,91.275,12.47,4.28382
CCc1ccc(O)c(OC)c1,2.1,,,,,152.08,1,2,2,44.0368,29.46,1.9632
CCCc1ccc(O)c(OC)c1,2.65,0.0707,24.6,62.58978,,166.1,1,2,3,48.6538,29.46,2.3533
CC(C)O.CC(C)O.CCOC(=O)C=C(C)O.CCOC(=O)C=C(C)O.[Ti],5.11,,,,,428.19,4,8,4,100.7472,133.52,2.7943
COC12CC(COC(=O)c3cncc(Br)c3)CN(C)C1Cc1cn(C)c3cccc2c13,3.38,,,,,483.12,0,6,4,122.0545,56.59,3.9109
O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,1.97,1.38E-07,18.9,48.08727,,408.01,3,7,4,95.86,153.69,3.4542
CN1CCN(C2=Nc3ccccc3Oc3ccc(Cl)cc32)CC1,2.98,,,,,327.11,0,4,0,93.235,28.07,3.7714
CN(C)C(=S)N(C)C,0.488868,,,,,132.07,0,1,0,39.972,6.48,0.3945
COc1ccc(CN=NC(=O)c2ccncc2)c(C(=O)O)c1OC,1.95,,,,,329.1,1,6,6,83.6328,110.44,2.5896
CC(C)(N=C=O)c1cccc(C(C)(C)N=C=O)c1,2.46,,,,,244.12,0,4,4,68.737,58.86,2.8284
CC(C)CCCCCCN,3.24,,,,,143.17,1,1,6,46.9774,26.02,2.5516
O=C(O)C1OC(Oc2cc3oc(-c4ccc(O)cc4)cc(=O)c3c(O)c2O)C(O)C(O)C1O,1.63,0.1,,,,462.08,7,11,4,107.8596,207.35,-0.1522
CCCCc1cc2ccccc2c(OCCN(C)C)n1,4.23,,,,,272.19,0,3,7,84.404,25.36,3.5178
NCC1CCC(C(=O)Oc2ccc(CCC(=O)O)cc2)CC1,2.71,,,,,305.16,2,4,6,82.5362,89.62,2.3743
CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1,6.07,,128,325.6704,,330.2,1,1,4,105.2468,20.23,6.044
CC[Sn](Br)(CC)CC,5.81,,,,,285.94,0,0,3,46.124,0,3.3865
CCCCCCCCCCCCCCCCCC[N+](C)(C)CCC[Si](OC)(OC)OC,5.37,,,,,460.42,0,3,24,137.5934,27.69,7.5925
O=C(O)c1ccc(NC2OCC(O)C(O)C2O)cc1,-0.93,,,,,269.09,5,6,3,64.7844,119.25,-0.7643
C#CCOC(C(=O)OCCN(C)C)(c1ccccc1)c1ccccc1,3.26,,,,,337.17,0,4,8,97.962,38.77,2.6848
CCCCC[Si](OCC)(OCC)OCC,3.21,,,,,234.17,0,3,10,64.964,27.69,3.225
NNC(=O)c1cccc(C(=O)NN)c1,-0.43,,,,,194.08,4,4,2,49.7492,110.24,-1.1064
O=C(Nc1ccc(Cl)c(Cl)c1)C1CC1,3.73,,,,,229.01,1,1,2,57.8157,29.1,3.3419
CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2,3.81,,,,,410.26,0,5,12,121.8765,42.01,4.3392
NS(=O)(=O)c1cc(-c2nnn[nH]2)c(NCc2cccs2)cc1Cl,1.5,,,,,370.01,3,7,5,87.6426,126.65,1.8411
CCC(=O)OC1CC2CCC1(C)C2(C)C,4.34,,,,,210.16,0,2,2,59.4,26.3,3.1544
CC(C)CCCCCOC(=O)c1ccccc1C(=O)OCCCCCC(C)C,8.02,,,,,390.28,0,4,14,113.619,52.6,6.433
CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1,3.88,,,,,429.25,0,6,13,122.4695,57.23,4.6025
Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1,4.26,,,,,413.99,0,3,6,102.681,27.05,6.4548
NCCOCCN,-0.36,,,,,104.09,2,3,4,28.9278,61.27,-1.0796
CCC1(c2ccccc2)C(=O)N(COC)C(=O)N(COC)C1=O,1.85,,,,,320.14,0,5,6,81.251,76.15,1.333
O=S(=O)(O)c1ccc2[nH]c(-c3ccccc3)nc2c1,1.97,,,,,274.04,2,3,2,71.3443,83.05,2.4766
CCCCCCCCCCCCCC[n+]1ccc(C)cc1,7.85,,,,,290.28,0,0,13,92.452,3.88,5.98362
CCCCC1(COC(=O)CCC(=O)O)C(=O)N(c2ccccc2)N(c2ccccc2)C1=O,4.18,,,,,438.18,1,5,10,117.6428,104.22,3.566
Fc1ccc(C(c2ccc(F)cc2)N2CCNCC2)cc1,2.71,,,,,288.14,1,2,3,79.0857,15.27,2.9594
CCCSc1nc(NC2CC2c2ccc(F)c(F)c2)c2nnn(C3CC(OCCO)C(O)C3O)c2n1,2.8,0.002,,,,522.19,4,11,10,127.7531,138.44,2.0137
O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1,2.29,,,,,358.07,2,6,7,86.5626,127.2,1.6068
c1ccc2c(c1)OCO2,2.0781,,,,,122.04,0,2,0,32.565,18.46,1.4153
O=S(=O)(O)c1ccccc1C=Cc1ccc(-c2ccc(C=Cc3ccccc3S(=O)(=O)O)cc2)cc1,5.6,,,,,518.09,2,4,7,142.2472,108.74,6.1878
Cc1ccc(C)c(S(=O)(=O)O)c1.O,-2.26509,,,,,204.05,1,2,1,49.3444,85.87,0.72544
Nc1n[n+]([O-])c2ccccc2[n+]1[O-],,0.81,,,,178.05,1,4,0,44.0754,92.79,-0.9162
CN=C1C=NN(c2cccc(C(F)(F)F)c2)C(=O)C1Cl,2.38,0.1841,11.09,28.216287,,303.04,0,3,1,70.422,45.03,2.716
COCCOCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C,8.26,,,,,338.18,0,4,11,92.599,36.92,3.8145
CCCCCCC(C)(C)C(=O)[O-].CCCCCCC(C)(C)C(=O)[O-].[Ca+2],3.49,,,,,382.24,0,4,12,100.848,80.26,3.085
CCCCC(CC)CO[N+](=O)[O-],2.56,,,,,175.12,0,3,7,46.2524,52.37,2.4111
Cc1cc(C(F)(C(F)(F)F)C(F)(F)F)ccc1NC(=O)c1cccc(I)c1C(=O)NC(C)(C)CS(C)(=O)=O,5.72,,,,,682.02,2,4,7,134.4432,92.34,5.69432
Clc1ccccc1-c1nc(-c2ccncc2)no1,3.43,,,,,257.04,0,4,2,67.975,51.81,3.452
c1ccc2occc2c1,2.67,,,,,118.04,0,1,0,36.214,13.14,2.4328
CC(C)CCCCCCCOC(=O)CCCCC(=O)OCCCCCCCC(C)C,9.15,,,,,426.37,0,4,21,125.466,52.6,7.6264
O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,1.39,,2.362,6.0096366,,397.13,2,5,4,105.7005,95,2.8854
CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,2.6,,9.087,23.1200541,,353.14,1,4,3,99.5317,57.7,3.9963
CC(COCC(C)OC(=O)c1ccccc1)OC(=O)c1ccccc1,4.07,,,,,342.15,0,5,8,93.458,61.83,3.494
CCCCN(CCCC)CCCCCCN(CCCC)CCCC,5.85,,,,,340.38,0,2,19,110.98,6.48,6.3512
CC1=C(C#N)C(=O)N(C)C(=O)C1,0.0219174,,,,,164.06,0,3,0,40.707,61.17,0.21518
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(N=C=S)cc21,5.09,,,,,389.04,2,7,1,102.7131,88.35,4.4001
COc1ccc(Br)c(C)c1,2.9,,,,,199.98,0,1,1,45.431,9.23,2.76612
C=CCOC(=O)CCC1CCCCC1,4.02,,,,,196.15,0,2,5,56.965,26.3,3.0761
NC(CCC(=O)NC(CSSCC(NC(=O)CCC(N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O,-2.02,,,,,612.15,10,12,21,139.7588,317.64,-3.8768
O=C1CSC2(CCN(CCCN3c4ccccc4Sc4ccc(Cl)cc43)CC2)N1,4.32,,,,,445.1,1,5,4,122.6457,35.58,4.9879
CCCc1ccc(N)cc1,2.4,0.136,17.3,44.01639,,135.1,1,1,2,44.8494,26.02,2.2213
C=Cc1ccc(S(=O)(=O)O)cc1,0.92,,,,,184.02,1,2,2,46.3476,54.37,1.5763
C=CCOC(=O)c1ccc(C(=O)OCC=C)c(C(=O)OCC=C)c1,3.1,,,,,330.11,0,6,9,87.8805,78.9,2.715
Nc1ccc2c3c(cccc13)-c1ccccc1-2,4.2,,,,,217.09,1,1,0,72.7904,26.02,4.0694
Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc(N)c1Br,5.54,0.001,,,,434.05,2,7,4,109.2891,120.64,4.7174
OCC1CC2CC1C1CCC(CO)C21,1.51,,,,,196.15,2,2,2,53.5796,40.46,1.2694
CC(C)(C)CCCCCC(=O)O,3.49,,,,,172.15,1,1,5,50.1758,37.3,3.0676
CCCCCCCCCCCCN1CCCC1=O,4.2,0.0125,19.1,48.59613,,253.24,0,1,11,77.658,20.31,4.5297
CCCCCCCCN1CCCC1=O,2.87,,,,,197.18,0,1,7,59.19,20.31,2.9693
CCN1CCCC1=O,-0.04,,,,,113.08,0,1,1,31.488,20.31,0.6287
Cc1cccc(N)c1N,0.34,,,,,122.08,2,2,0,40.0038,52.04,1.15942
OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,6.22,,,,,523.17,1,2,7,129.9018,23.47,7.5327
CC(C)CC(C)(N)C#N,0.44,,,,,126.12,1,2,2,37.6604,49.81,1.27348
Nc1c(Cl)cc(Cl)cc1[N+](=O)[O-],2.63,,,,,205.96,1,3,1,47.5288,69.16,2.4838
CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,1.32,0.225,4.9,12.46707,0.485668356,365.06,2,4,3,92.3784,92.5,2.0834
CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,0.87,0.85,3,7.6329,1.603701826,365.1,4,6,4,90.6937,132.96,0.0237
CN(CCCN1c2ccccc2CCc2ccccc21)CC(=O)c1ccc(Cl)cc1,5.23,,,,,418.18,0,3,7,125.1945,23.55,5.7815
COc1cc(Cl)c(OC)cc1Cl,3.16,0.5774,6.309,16.0519887,,205.99,0,2,2,49.566,18.46,3.0106
C=CCc1cc(OC)c(O)c(C(=O)NCCO)c1,1.13,,,,,251.12,3,4,6,67.9788,78.79,0.8514
C=CS(=O)(=O)COCS(=O)(=O)C=C,1.71911,,,,,226,0,5,6,49.0526,77.51,0.0346
C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1,3.53,,,,,485.16,2,7,9,130.4284,88.61,4.3915
CC(=O)C1CCC2C3CC(C)C4=CC(=O)CCC4(C)C3C(O)CC12C,2.99,,,,,344.24,1,3,1,96.8178,54.37,3.9403
CC(=C(CCOC(=O)c1ccccc1)SSC(CCOC(=O)c1ccccc1)=C(C)N(C=O)Cc1cnc(C)nc1N)N(C=O)Cc1cnc(C)nc1N,5.02,,,,,770.27,2,14,19,208.8418,196.82,6.00344
FC(F)OC(Cl)C(F)(F)F,2.06,,,,,183.97,0,1,2,22.785,9.23,2.3528
Oc1ccc(Sc2ccc(O)cc2)cc1,3.34,,,,,218.04,2,3,2,60.3366,40.46,3.249
CCCCCCCCCCCCOC(=O)c1ccc(O)cc1,6.42,,,,,306.22,1,3,12,90.2333,46.53,5.4699
O=CNC(N1CCN(C(NC=O)C(Cl)(Cl)Cl)CC1)C(Cl)(Cl)Cl,2.2,,,,,431.92,2,4,6,89.7014,64.68,1.4886
COP(=O)(O)OP(=O)(O)OC,-1.13,,,,,205.97,2,5,4,34.7536,102.29,0.4966
CC(C)Cc1ccc(C(C)C(=O)NS(C)(=O)=O)cc1,2.92,,,,,283.12,1,3,5,76.3855,63.24,2.0644
[N-]=[N+]=[N-].[Na+],5.88,,,,,65,0,0,0,10.077,58.7,-2.1299
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21,3.92,0.03,,,,331.08,0,3,4,94.394,12.47,4.8809
CC(=O)CC(=O)Nc1ccc2[nH]c(=O)[nH]c2c1,0.67,,,,,233.08,3,3,3,62.8471,94.82,0.7738
N=[N+]=C1C=Cc2c(cccc2S(=O)(=O)O)C1=O,1.58,,,,,251.01,2,4,1,57.6082,109.39,0.82297
CC1CN(c2ccccc2)NC1=O,1.45,,,,,176.09,1,2,1,51.0947,32.34,1.1739
CC1CCCC(O)CCCCCc2cc(O)cc(O)c2C(=O)O1,3.19,,,,,322.18,3,5,0,86.6789,86.99,3.2908
CCCCCCCCn1sccc1=O,2.45,0.02822,12.72,32.363496,,213.12,0,3,7,61.955,22,3.2703
O=C(c1ccccc1)C(Cl)Cl,2.49,,,,,187.98,0,1,2,46.2665,17.07,2.673
CN(C)C(=O)NC1(c2ccccc2)CCN(CCCC2(c3ccc(Cl)c(Cl)c3)CCCN(C(=O)c3ccccc3)C2)CC1,5.91,,,,,620.27,1,3,8,174.9662,55.89,7.2101
O=C(O)CNC(=O)c1ccc([N+](=O)[O-])cc1,0.55,,,,,224.04,2,4,4,53.0654,109.54,0.4092
Cc1ccc(S(=O)(=O)O)c(C)c1.N,0.28,,,,,203.06,2,3,1,50.7527,89.37,1.71214
OCC(c1ccc(Cl)cc1)c1ccc(Cl)cc1,4.21,,,,,266.03,1,1,3,71.8328,20.23,4.1176
CCOP(=S)(OCC)SCn1nnc2ccccc2c1=O,3.4,,,,,345.04,0,8,7,88.926,66.24,2.7797
CCCN(CC1CC1)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],5.58,,,,,347.11,0,5,7,79.9808,89.52,4.1482
CCCCCCOC(=O)CCC,3.97,,,,,172.15,0,2,7,50.009,26.3,2.91
CC(C#N)(CCC(=O)O)N=NC(C)(C#N)CCC(=O)O,-1.03,,,,,280.12,2,6,8,66.6316,146.9,1.73276
CCN(C(=O)c1cc(C)cc(OCC(C)Nc2ccncc2)c1)C(C)C,4.37,,,,,355.23,1,4,8,105.8422,54.46,4.13992
O=c1[nH]sc2ccccc12,0.8,,34.74,88.388982,,151.01,1,2,0,42.4457,32.86,1.5896
COc1cc(C=CC(=O)N2CCN(CC(=O)N3CCCC3)CC2)cc(OC)c1OC,2.58,,,,,417.23,0,6,7,113.966,71.55,1.4922
O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)NCCCC2,4.59,,,,,376.25,1,3,6,115.8772,32.34,5.3099
CNC(=O)Oc1ccccc1C(C)C,2.31,,,,,193.11,1,2,2,55.6147,38.33,2.5282
CNC(=O)Oc1cc(C)cc(C(C)C)c1,3.1,,,,,207.13,1,2,2,60.3517,38.33,2.83662
CC(C)CC(=O)NC(C(=O)NC(C(=O)NC(CC(C)C)C(O)CC(=O)NC(C)C(=O)NC(CC(C)C)C(O)CC(=O)O)C(C)C)C(C)C,0.57,,,,,685.46,8,8,22,182.2519,223.26,1.4672
C=Cc1ccc(OC(C)=O)cc1,2.13,,,,,162.07,0,2,2,47.842,26.3,2.2549
C=C[Si](C)(C)O[Si](C)(C)C=C,4.84,,,,,186.09,0,1,4,56.443,9.23,2.8636
NC(=O)c1ncn(C2OC(CO)C(O)C2O)c1N,-1.57,,,,,258.1,5,8,3,58.1667,156.85,-2.8243
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,4.92,,,,,402.3,3,6,17,109.0314,96.22,3.4924
CCNc1nc(NC(C)CC)nc(OC)n1,3.1,0.0461,6.53,16.614279,,225.16,2,6,6,63.9184,71.96,1.5224
CC(=O)Oc1ccc(C(=C2CCCCC2)c2ccc(OC(C)=O)cc2)cc1,5.63,,,,,364.17,0,4,4,104.609,52.6,5.3032
O=C(O)CCCBr,1.47357,,,,,165.96,1,1,3,30.6638,37.3,1.2461
OC12N=C(c3ccccc3)SC1Cc1cc(Cl)ccc12,3.38,,,,,301.03,1,3,1,83.4108,32.59,3.6034
CC(=O)Nc1ccc(OC(C)=O)cc1,0.93,,,,,193.07,1,3,2,52.0547,55.4,1.5703
CC(=O)OC1CC(C)CCC1C(C)C,4.00163,,,,,198.16,0,2,2,56.897,26.3,3.0103
CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C,2.7,0.1313,17.64,44.881452,,286.09,0,5,4,70.9818,61.83,2.0576
N#Cc1ccc2c(c1)N(CCCN1CCC(O)CC1)c1ccccc1S2,3.52,,,,,365.16,1,5,4,105.0258,50.5,4.00778
c1ccc2c(c1)Oc1ccccc1S2,4.54,,,,,200.03,0,2,0,57.081,9.23,3.9435
c1ccc2c(c1)Oc1ccccc1O2,4.34,,,,,184.05,0,2,0,53.032,18.46,3.5846
CCNC(C)Cc1ccccc1,2.6,,,,,163.14,1,1,4,53.2847,12.03,2.2271
CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C(C)=O)c2cc(C(F)(F)F)ccc2N1C(=O)OC(C)C,6.32,,,,,598.19,0,3,5,129.647,49.85,8.3665
Cn1sc(Cl)cc1=O,-0.05,,,,,148.97,0,3,0,34.57,22,1.1002
COc1ccc2cc(C(C)CO)ccc2c1,2.78,,,,,216.12,1,2,3,66.0008,29.46,2.9442
Cc1ccsc1C=CC1=NCCCN1C,2.41,,,,,220.1,0,3,2,67.639,15.6,2.80372
COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,2.8,,,,,299.07,2,4,3,85.2554,63.25,3.9489
CCC(CO)CO,-0.33,,,,,104.08,2,2,3,27.9526,40.46,-0.0028
CCN1CCCC1CN,0.47,,,,,128.13,1,2,2,39.3234,29.26,0.4294
CO[Si](CCCn1c(=O)n(CCC[Si](OC)(OC)OC)c(=O)n(CCC[Si](OC)(OC)OC)c1=O)(OC)OC,2.73,,,,,615.23,0,15,21,147.837,149.07,-0.0237
CC(C)OC(=O)Nc1ccc2[nH]c(-c3cscn3)nc2c1,2.59,,,,,302.08,2,5,3,82.4414,79.9,3.6433
CCCCCCCCOc1ccccc1C(=O)Nc1ccc(C(=O)OCC[N+](C)(CC)CC)cc1,5.49,,,,,483.32,1,4,16,142.1241,64.63,6.3214
CCN(CC)CCOc1ccc(-c2nc3cc(Cl)ccc3s2)cc1,4.2,,,,,360.11,0,4,7,103.349,25.36,5.3373
CCCCCCCCCC[N+](C)(C)[O-],4.54,,,,,201.21,0,1,9,62.9524,23.06,3.7013
NNc1nc(-c2ccc(N)cc2)cs1,1.3,,,,,206.06,3,5,2,59.7725,76.96,1.6779
NNc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,1.61,,,,,236.04,2,6,3,62.0145,94.08,2.0039
CCCCC(CC)COC(=O)c1c(Br)c(Br)c(Br)c(Br)c1C(=O)OCC(CC)CCCC,7.55,,,,,701.92,0,4,14,144.419,52.6,9.483
CCCCCCCCCc1ccc(OCCO)cc1,5.21,,,,,264.21,1,2,11,80.7198,29.46,4.3508
CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,6.01,,,,,350.19,0,3,6,102.946,35.53,5.7605
CCC(C(=O)C(C)C(O)C(C)CCc1ccc(C)c(O)c1C(=O)O)C1OC(CC)(C2CCC(O)(CC)C(C)O2)CC1C,5.45,,,,,590.38,4,7,13,161.7327,133.52,5.84222
NC(=O)c1nc(F)cnc1O,0.25,0.46,,,0.554579562,157.03,2,4,1,32.1727,89.1,-0.5798
CCC(C)(C)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)CC)c1,4.97,,,,,351.23,1,4,5,107.1638,50.94,5.5013
COc1cc(S(=O)(=O)[O-])c(C)cc1NN=C1C(=O)C=Cc2cc(S(=O)(=O)[O-])ccc21.[Na+].[Na+],2.328,0.0137,0,,,496,1,10,5,104.3001,165.09,-4.76808
CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,2.42,,,,,329.05,0,7,8,79.787,65.07,2.632
CCOP(=O)(O)C(N)=O,-1.44,,,,,153.02,2,3,3,31.0347,89.62,0.287
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)Cn4cnnn4)C3SC2)s1,-0.58,0.18,,,,454.03,2,12,7,102.8715,156.09,-0.63608
Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1,2.03,,,,,298.18,1,5,5,87.9537,50.28,2.19612
CCOc1nc(C(Cl)(Cl)Cl)ns1,3.37,,127,323.1261,,245.92,0,4,2,50.315,35.01,2.7635
On1nnc2ccccc21,0.69,,,,,135.04,1,4,0,34.7125,50.94,0.6686
O=CN1CCCCC1,-0.32,,,,,113.08,0,1,1,31.488,20.31,0.6287
CCOc1ccc2c(ccc(C=Cc3cccc([N+](=O)[O-])c3)[n+]2C)c1.COS(=O)(=O)[O-],0.544869,,,,,446.11,0,7,6,115.0236,122.68,3.2346
N=C(N=NCc1ccc(Cl)cc1)N=NCc1ccc(Cl)cc1,2.8,,,,,333.05,1,3,4,87.7507,73.29,5.53277
CC(C)c1cccc(C(C)C)c1OCOP(=O)(O)O,3.6,0.02,,,104.5997921,288.11,2,3,6,73.2441,75.99,3.379
CCCC[N+](C)(C)C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,396.06,0,4,5,71.116,82.38,2.552
Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,4.43,0.03,52.18,132.761574,53.28020756,250.16,1,2,6,72.0618,46.53,3.57324
CC(C)(C)OC(=O)c1ccc(O)cc1,2.84,,,,,194.09,1,3,1,53.2753,46.53,2.3475
COc1ccc2c(C(=O)c3ccc(Cl)cc3)c(C)n(CC(=O)O)c2c1,3.38,,,,,357.08,1,4,5,95.7473,68.53,3.92732
CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1,-0.45,1,,,,242.1,0,6,3,55.509,82.78,0.092
Brc1cc(Br)c(Oc2nc(Oc3c(Br)cc(Br)cc3Br)nc(Oc3c(Br)cc(Br)cc3Br)n2)c(Br)c1,6.43169,,,,,1058.31,0,6,6,168.675,66.36,12.111
CN1C(=O)CC(=O)NC1=O,-0.85,,,,,142.04,1,3,0,30.9257,66.48,-0.9153
CC(CCCCN)C(C)(C)N,1.65,,,,,158.18,2,2,5,50.3358,52.04,1.4888
CC=C(C)C(=O)OCCC(C)CCC=C(C)C,5.33,,,,,238.19,0,2,7,72.836,26.3,4.2684
CCCCCC1=CCCC1=O,2.84,,,,,152.12,0,1,4,46.466,17.07,2.856
CC(C)CCCCCCCOP(OCCCCCCCC(C)C)Oc1ccccc1,8.81,,,,,438.33,0,3,20,130.974,27.69,9.3187
Cc1cn(C2CC(F)C(CO)O2)c(=O)[nH]c1=O,-0.28,,,,,244.09,2,5,2,56.5685,84.32,-0.53708
CCCCCCCCCCCCCCCC(=O)OC1C(SC)OC(C(NC(=O)C2CC(CCC)CN2C)C(C)Cl)C(O)C1O,5.49,,,,,662.41,3,8,22,181.0603,108.33,6.4217
CC(=O)CCc1ccccc1,2.38,,,,,148.09,0,1,3,45.444,17.07,2.2082
O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)s1,3.11,,,,,574.98,2,7,7,135.5625,121.88,4.1289
CCCCOCCOC(=O)COc1cc(Cl)c(Cl)cc1Cl,4.7,,,,,354.02,0,4,9,83.653,44.76,4.3855
NC(=O)OCC(COC(N)=O)c1ccccc1,0.85,0.72,,,0.213444582,238.1,2,4,5,60.2538,104.64,0.9608
CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3CC4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12,2.68,,,,,577.33,3,6,5,155.8392,118.21,2.5206
CN(C)C(=O)CNC(=O)Cc1ccccc1,1.08,,,,,220.12,1,2,4,61.8497,49.41,0.4335
COP(=S)(OC)SCC(=O)N(C)C=O,1.47844,,,,,256.99,0,6,6,59.595,55.84,0.8517
CCCCCCCCCCC=CC1CC(=O)OC1=O,4.97,,,,,266.19,0,3,10,75.573,43.37,4.1631
FC(F)(F)c1ccccc1-n1ccnc1,2.43,,,,,212.06,0,2,1,48.566,17.82,2.8911
CCCCCCC(C)(C)S,4.82,,,,,160.13,1,1,5,51.824,0,3.6652
CCCCCCCCC(CCCCCC)C(=O)O,6.9,,,,,256.24,1,1,13,77.8778,37.3,5.4082
c1ccc2cnncc2c1,0.57,,,,,130.05,0,2,0,39.538,25.78,1.6298
O=c1[nH]c2ccc(S(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1,4.24,0.0385,5.31,13.510233,,402.14,1,4,6,107.3781,66.31,3.3225
CCCCCCCCCCCCCCCCCC(=O)OCCCCCCCCCCCCCC(C)C,12,,,,,508.52,0,2,30,160.747,26.3,12.1283
C=CCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC=C)c(Br)c2)cc1Br,7.51,,,,,619.82,0,2,8,127.196,18.46,8.1921
CC(C)c1ccccc1C(C)C,4.78,,,,,162.14,0,0,2,54.62,0,3.9334
Cc1ccc2c(ccc3ccccc32)c1,4.87,,,,,192.09,0,0,0,66.191,0,4.30142
C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)CC8C(CC9OC(CCC1O2)CC(C)C9=C)OC(CC(O)CN)C8OC)OC7C6O3)C5O4,2.57,0.43,,,0.617362396,729.41,2,12,4,186.2632,146.39,3.438
CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,4.12,0.0105,158,401.9994,,345.12,1,5,8,91.8042,56.79,3.8896
CO[Si](CCCCl)(OC)OC,1.91,,,,,198.05,0,3,6,46.925,27.69,1.4934
C=C(C)C(=O)OCCC[Si](OC)(OC)OC,1.71,,,,,248.11,0,5,8,61.978,53.99,1.3739
CO[Si](CCCOCC1CO1)(OC)OC,1.34,,,,,236.11,0,5,9,56.764,49.45,0.67
CC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3(F)C(O)CC21C,2.97,,,,,406.22,1,5,2,103.6268,80.67,3.4721
O=C(O)c1ccccc1C(=O)OCc1ccccc1,2.93,0.0352,0,,,256.07,1,3,4,68.9628,63.6,2.7418
CC(C)C(=O)OCC(C)(C)C(O)C(C)C,2.8,,,,,216.17,1,3,5,60.4228,46.53,2.2287
O=P(Cl)(Oc1ccccc1)Oc1ccccc1,3.33,,,,,268.01,0,3,4,67.5995,35.53,4.4913
COP(=S)(Cl)OC,0.99,,,,,159.95,0,3,2,34.156,18.46,1.7425
Nc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccncc2)s1,2.29,,19.05,48.468915,,320.99,1,4,2,85.2134,51.8,4.7611
O=CN(CCO)CCO,-1.04,,,,,133.07,2,3,5,31.8086,60.77,-1.5706
CCC1C(=O)NC(=O)NC1=O,-0.35,,,,,156.05,2,3,1,35.4624,75.27,-0.6214
COC(C)CCO,0.28,,,,,104.08,1,2,3,28.1738,29.46,0.4037
CC(C)CCCCCOC(=O)COc1ccc(Cl)cc1Cl,6.38,,,,,332.09,0,3,9,86.222,35.53,5.1318
Brc1nc2ccccc2s1,3.33,,,,,212.92,0,2,0,47.32,12.89,3.0588
CCOC(Cc1ccc(OCCc2ccc(OS(C)(=O)=O)cc2)cc1)C(=O)O,2.46,0.0011,,,,408.12,1,6,11,104.3086,99.13,2.6787
Cc1cc(C(C)(C)CC(C)(C)C)ccc1OCCOCC[N+](C)(C)Cc1ccccc1.[Cl-],1.78,,,,,461.31,0,2,11,131.7124,18.46,3.38482
CCC=CCCOC(=O)c1ccccc1,3.35,,,,,204.12,0,2,5,60.7725,26.3,3.1997
CCCCCC=CC=CC=O,3.49,,,,,152.12,0,1,6,48.486,17.07,2.878
CSCCC(NC(=O)C(Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,3.8,,,,,1142.35,13,16,33,286.7386,426.8,-1.3294
CCCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(=O)CC21C,3.76,,,,,478.19,0,5,5,121.36,77.51,4.7014
CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,3.5,,,,,466.19,1,5,4,117.7428,80.67,4.1031
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CCl,2.48,,,,,410.17,2,4,2,103.5786,74.6,3.1422
N#Cc1cc2ccccc2c2ccccc12,4.59,,,,,203.07,0,1,0,66.169,23.79,3.86468
CC(C)C(C)(C)C(C)(C)C(C)(C)S,3.82,,,,,202.18,1,1,3,65.465,0,4.4032
CC(C)CCCCCOC(=O)CS,3.75,,,,,204.12,1,3,7,58.118,26.3,2.6758
CCOC(=O)C(C)(N)Cc1ccc(O)c(O)c1,0.59,,,,,239.12,3,5,4,62.701,92.78,0.9208
c1ccc(CN(CC2=NCCN2)c2ccccc2)cc1,2.88,,,,,265.16,1,3,5,84.2387,27.63,2.6949
CC(=O)OC1CC2C3CCc4cc(OC(=O)c5ccccc5)ccc4C3CCC2(C)C1OC(C)=O,5.44,,,,,476.22,0,6,4,128.9505,78.9,5.2352
CCOC(=O)Cn1c(=O)sc2cccc(Cl)c21,2.5,,,,,271.01,0,5,3,67.728,48.3,2.2795
CC(C)N1C(=O)c2ccccc2NS1(=O)=O,2.34,0.02147,0,,,240.06,1,3,1,60.29,66.48,1.2075
Cc1cc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NN3CCCCCC3)cc2)no1,0.93,,,,,449.17,3,7,7,112.6134,133.64,1.73442
C=CC(=O)OCCCCCC,3.33,,,,,156.12,0,2,6,45.298,26.3,2.2959
C=CC(=O)OCCCCCCCC,4.2,,,,,184.15,0,2,8,54.532,26.3,3.0761
CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1,3.45,,8.91,22.669713,,546.33,3,5,9,157.0498,114.77,2.719
O=C1c2ccccc2C(=O)c2c1ccc1ccccc21,4.39915,,,,,258.07,0,2,0,77.255,34.14,3.6152
CC=CC(=O)CC,1.01,,,,,98.07,0,1,2,30.112,17.07,1.5416
C=CCS(=O)(=O)O,-0.49,,,,,122,1,2,2,26.6126,54.37,0.0602
C=C(C)C(=O)OCc1ccccc1,2.53,,,,,176.08,0,2,3,51.052,26.3,2.3059
C=C(C)C(=O)OCCCCCCCCCCCCC,6.75,,,,,268.24,0,2,13,82.234,26.3,5.4167
CCCCCCCCOc1ccc(C(=O)O)cc1,4.13,,,,,250.16,1,2,9,72.2723,46.53,4.1241
CCOP(=S)(OCC)SCCl,3.08,,,,,233.97,0,4,6,55.848,18.46,3.2134
Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1,3.62,0.0645,2.79,7.098597,,393.15,1,5,5,109.7914,70.14,3.86542
COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,3.29,,,,,884.52,3,17,12,226.4334,201.45,2.8959
COC1C(O)CC(=O)OC(C)CC=CC=CC(OC2CCC(N(C)C)C(C)O2)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(O)C(C)O2)C(N(C)C)C1O,2.5,0.825,,,,842.51,4,16,11,216.8862,195.38,2.3251
O=C(CBr)c1ccc(O)cc1,2.57,,,,,213.96,1,2,2,46.2313,37.3,1.9698
CC(=O)NC(CCC(N)=O)C(=O)O,-2.07,,,,,188.08,3,3,5,43.6689,109.49,-1.1588
CNC(=S)N(C)C,0.1,,,,,118.06,1,1,0,35.3447,15.27,0.0523
CN1CCN(c2cc3c(nn2)Oc2ccccc2N3C)CC1,2.05,,,,,297.16,0,6,1,86.321,44.73,2.102
CO[SiH](OC)OC,-0.782336,,,,,122.04,0,3,3,28.176,27.69,-0.3572
CCCCCC1C(=O)CCC1CC(=O)OC,3.56,,,,,226.16,0,3,6,61.996,43.37,2.7251
CCN(CC)c1ccc(N=Nc2ccccc2)cc1,3.67,,,,,253.16,0,3,5,80.621,27.96,4.9482
CCC(C)C(=O)OCCc1ccccc1,3.45,,,,,206.13,0,2,5,60.56,26.3,2.8184
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)C=Cc2cc(OC)c(OC)c(OC)c2)C1OC,3.79,,,,,634.29,1,10,9,170.3977,117.78,4.5707
CCO[Si](CCCN=C=O)(OCC)OCC,1.8,,,,,247.12,0,5,10,63.0445,57.12,1.7607
CC(O)COC(C)COC(C)CO,0.17,,,,,192.14,2,4,7,49.5946,58.92,0.1697
Nc1ccc(Oc2cccc(Oc3ccc(N)cc3)c2)cc1,3.56,,,,,292.12,2,4,4,88.2988,70.5,4.4356
CCOC(=O)C=C(C)O[Al](OC(C)CC)OC(C)CC,6.72,,,,,302.17,0,5,10,78.905,53.99,3.085
CCCCCCCCCCl,5.22,,,,,162.12,0,0,7,48.713,0,3.9758
CCCC1CC(C(=O)NC(C(C)Cl)C2OC(SC)C(OP(=O)(O)O)C(O)C2O)N(C)C1,1.27,,,,,504.15,5,8,9,117.7854,148.79,0.5065
C[Si](C)(CCCN)O[Si](C)(C)CCCN,3.9,,,,,248.17,2,3,8,73.0058,61.27,2.1108
COc1nccnc1CC(C)C,1.89,,,,,166.11,0,3,3,47.126,35.01,1.6837
O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1,4.32,,,,,371.17,0,3,7,99.859,37.38,4.5226
Oc1ccc(Cc2ccccc2O)cc1,3.15,0.0426,56.8,144.51624,,200.08,2,2,2,59.0196,40.46,2.6886
O=c1[nH]c(=O)c2c[nH]nc2[nH]1,-1.43,,,,,152.03,3,3,0,37.3351,94.4,-1.0605
CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1,3.3,0.107,8.66,22.033638,,267.17,1,3,4,87.4687,30.33,3.23477
COC(OC)(C(=O)c1ccccc1)c1ccccc1,3.68,,,,,256.11,0,3,5,72.9105,35.53,3.0151
COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1Cl,3.58,,,,,296.96,0,6,5,67.0374,70.83,3.1443
C=CC(=O)OCCC(=O)O,0.05,,,,,144.04,1,3,4,33.4088,63.6,0.1903
CCCCCCCCCCCCOCC1CO1,4.85,,,,,242.22,0,2,13,72.403,21.76,4.3227
CCCCC(CC)COCC1CO1,3.18,1,,,,186.16,0,2,8,53.865,21.76,2.6182
CC(C)(C)C1=CC(=O)C(C(C)(C)C)=CC1=O,4.26,,,,,220.15,0,2,0,65.09,34.14,3.0832
CCCCCCCCCCCCCN1CC(C)OC(C)C1,5.59,0.002679,12.91,32.846913,,297.3,0,2,12,92.91,12.47,5.4066
CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1NC(=O)c1ccccc1,2.45,,,,,401.15,1,4,6,109.5802,61.88,2.8829
CNc1ncc(-c2ccc3c(=O)c(C(=O)O)cn(C4CC4)c3c2C)cc1C,2.54,0.175,,,,363.16,2,5,4,105.69,84.22,3.75514
C#CC1(O)CCC2C3CCc4cc(OS(=O)(=O)O)ccc4C3CCC21C,1.97,0.011,,,,376.13,2,4,2,97.0184,83.83,3.0886
C=C(C)C(=O)OCC1CCCO1,1.24,,,,,170.09,0,3,3,44.747,35.53,1.2847
CCc1cccc(C)c1N,2.23,,,,,135.1,1,1,1,44.9694,26.02,2.13962
CC(C)c1cccc(C(C)C)c1N,3.18,,,,,177.15,1,1,2,59.0324,26.02,3.5156
O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,-0.2,0.402,180,457.974,,297.1,0,9,6,68.442,103.59,-2.6319
O=C(N=NC(=O)OCc1ccccc1)OCc1ccccc1,3.1,,,,,298.1,0,4,4,78.11,77.32,4.1122
NC(=O)C1(N2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1,2.02,,,,,375.23,1,4,7,102.9879,66.64,2.5944
COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC,0.7,,,,,310.07,2,7,5,76.7989,116.43,0.8768
C[n+]1cc2c3c(ccc2c2ccc4cc5c(cc4c21)OCO5)OCO3,3.15,,,,,332.09,0,4,0,92.382,40.8,3.4281
CCCCC(CC)COC(=O)Cl,2.92,,,,,192.09,0,2,6,50.507,26.3,3.5782
c1ccc2c(c1)[nH]c1cnccc12,3.17,,,,,168.07,1,1,0,53.5997,28.68,2.7161
CCC(C)COC(=O)CC(C)C,3.92,,,,,172.15,0,2,5,49.869,26.3,2.6218
CCCCCCOC(=O)CC,3.31,,,,,158.13,0,2,6,45.392,26.3,2.5199
CC1(C)C(=O)NC(=O)NC1=O,-0.44,,,,,156.05,2,3,0,35.4624,75.27,-0.6214
CCCCCCCCC(=O)NCc1ccc(O)c(OC)c1,2.87,,,,,293.2,2,3,10,84.4985,58.56,3.7676
O=C(Oc1ccc(O)cc1)c1ccccc1,3.28799,,,,,214.06,1,3,2,59.5073,46.53,2.6114
Oc1ccc2c(c1)Cc1ccccc1-2,3.19,,,,,182.07,1,1,0,56.3488,20.23,2.9634
CC(C)(C)OC(=O)OC(=O)OC(C)(C)C,2.62419,,,,,218.12,0,5,0,53.553,61.83,2.8732
Cc1ccc(O)c(-n2nc3ccccc3n2)c1,4.31,,,,,225.09,1,4,1,65.2668,50.94,2.43452
O=C(O)CN(CP(=O)(O)O)CP(=O)(O)O,-1.24152,,,,,263,5,4,6,48.164,155.6,-1.3566
CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2,3.3,,,,,400.24,0,6,4,113.53,62.46,3.73172
CCCCCCCCNC,3.02,,,,,143.17,1,1,7,47.3027,12.03,2.5663
C=CC(=O)OCCN(C)C,0.02,,,,,143.09,0,3,4,39.71,29.54,0.2772
CCCCOc1ccc(CC(=O)NO)cc1,2.08,,,,,223.12,2,3,6,60.4782,58.56,1.9134
CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C(O)C=CC(=O)O,3.58,0.62,,,1.472762133,390.13,2,4,7,105.1146,90.73,3.5304
C=CCCCCCCCCCCC,5.84,,,,,182.2,0,0,10,62.041,0,5.0933
CCCCCCCCCCCC#N,4.07,,,,,181.18,0,1,9,57.457,23.79,4.43088
NC(=O)Nc1nc2ccccc2[nH]1,1.13,,,,,176.07,3,2,1,49.2998,83.8,1.0535
CCCC(C)(COC(N)=O)COC(=O)NC1CC1,1.87,,,,,258.16,2,4,7,66.0561,90.65,1.7767
COP(N)(=S)Oc1ccccc1C(=O)OC(C)C,2.7,,,,,289.05,1,5,5,73.1029,70.78,2.4602
C[SH](CCC(N)C(=O)O)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,0.04,,,,,400.15,6,10,7,100.5312,182.63,-1.5393
OC1CCC(C2CCCCC2)CC1,3.76,,,,,182.17,1,1,1,54.5398,20.23,3.1178
CCCCCCCCOC(=O)CCCCCCCCC(=O)OCCCCCCCC,9.24,,,,,426.37,0,4,23,125.606,52.6,7.9146
CCOC(=O)Cc1cccc(-c2cc(CCCCCCc3ccc(OC4OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C4OC(C)=O)c(-c4cccc(CC(=O)OCC)c4)c3)ccc2OC2OC(COC(C)=O)C(OC(C)=O)C(OC(C)=O)C2OC(C)=O)c1,4.91767,,,,,1254.49,0,24,29,315.474,299.92,7.5012
O=c1c2ccccc2nnn1CCl,1.2,,,,,195.02,0,4,1,49.651,47.78,0.9878
C[N+]1(C)CCCCC1,0.83,,,,,114.13,0,0,0,35.6934,0,1.2467
NC(=O)C1CCCN1C(=O)C(Cc1cnc[nH]1)NC(=O)C1CCC(=O)N1,-2.46,,,,,362.17,4,5,6,89.3165,150.28,-1.8081
CCCC(CCC)C(N)=O,-0.98,,,,,143.13,1,1,5,42.5004,43.09,1.6881
CC(=O)c1nccs1,1.21,,,,,127.01,0,3,1,32.1185,29.96,1.3457
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2,3.45,0.02,14.79,37.630197,33.78043601,320.13,2,5,6,82.8461,93.06,2.73322
COC(COC(N)=O)C1=C(N2CC2)C(=O)C(C)=C(N2CC2)C1=O,-0.15,,,,,321.13,1,7,6,79.2184,101.71,-0.5922
COc1ccc2[nH]cc(CCN(C(C)C)C(C)C)c2c1,4.11,,,,,274.2,1,2,6,85.5327,28.26,3.8378
C=CC(=O)OCCN(CC)CC,1.11,,,,,171.13,0,3,6,48.944,29.54,1.0574
C(CCOCC1CO1)COCC1CO1,0.6,,,,,202.12,0,4,9,50.352,43.52,0.5974
CCCCCCCCC(CO)CCCCCC,6.52,,,,,242.26,1,1,13,77.3278,20.23,5.3159
CCCCCCCCCCCCCCCl,7.25,,,,,232.2,0,0,12,71.798,0,5.9263
C[N+](C)(C)CCOC(=O)C(O)(c1ccccc1)c1ccccc1,2.66,,,,,314.18,1,3,6,89.7412,46.53,2.1719
CCOC(=O)c1c(N)sc2c1CCN(Cc1ccccc1)C2,1.62,,,,,316.12,1,5,4,88.9479,55.56,3.0653
[O-][n+]1cc[n+]([O-])c2ccccc21,1.67,,,,,162.04,0,2,0,41.868,53.88,0.1066
CN1CCN2c3ccccc3Cc3ccccc3C2C1,4.24,0.05,5.841,14.8612563,,264.16,0,2,0,83.274,6.48,3.0839
O=C(c1ccc2c(c1)C(=O)OC2=O)c1ccc2c(c1)C(=O)OC2=O,1.55,,,,,322.01,0,7,2,75.8085,103.81,1.5388
O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21,1.54,,,,,294.02,0,6,1,71.37,86.74,1.9748
NC(N)=NC(=O)c1cnn(-c2cccc3ncccc23)c1C1CC1,1.85,0.34,,,,320.14,2,4,3,90.9803,112.18,1.7115
COC(=O)c1ccc(CBr)cc1,2.72,,,,,227.98,0,2,2,50.4125,26.3,2.3681
Cc1ccc(C)c(O)c1C,2.67,0.0908,106,269.6958,,136.09,1,1,0,42.3178,20.23,2.31746
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,4.2,0.00553,6.02,15.316686,,380.02,0,3,6,97.671,27.05,5.8014
CCC(C)c1nccnc1OC,1.96,,,,,166.11,0,3,3,47.29,35.01,1.9987
O=C1CN2CCOC2(c2ccccc2Cl)c2cc(Cl)ccc2N1,3.2,,,,,348.04,1,3,1,89.8387,41.57,3.4788
CC(C)c1ccc2cc(C(C)C)ccc2c1,5.93,,,,,212.16,0,0,2,72.126,0,5.0866
CC(c1nc(-c2ccc(C#N)cc2)cs1)C(O)(Cn1cncn1)c1cc(F)ccc1F,4.08,0.01,,,21.27990289,437.11,1,7,6,110.9568,87.62,4.24298
CCC(C)COC(=O)C=Cc1ccc(N=Cc2ccc(OC)cc2)cc1,4.44,,,,,351.18,0,4,8,106.138,47.89,5.0483
Cc1ccc(O)c(C(C)(C)C)c1,3.43,0.0272,20.9,53.17587,,164.12,1,1,0,51.5438,20.23,2.99812
CCCCCCCCC1CO1,4.81,,,,,156.15,0,1,7,47.733,12.53,3.1358
CN1C(C)(C)CC(O)CC1(C)C,2.48,,,,,171.16,1,2,0,51.1618,23.47,1.6301
CC1(C)CC(O)CC(C)(C)N1,0.72,,,,,157.15,2,2,0,46.5345,32.26,1.2879
CC(C)(c1ccc(O)c(-c2ccccc2)c1)c1ccc(O)c(-c2ccccc2)c1,6.88,2.40E-08,,,,380.18,2,2,4,119.2136,40.46,6.7577
Clc1cc(Cl)c(Cl)nc1Cl,3.32,,,,,214.89,0,1,0,44.277,12.89,3.6952
Clc1cccc(Cl)n1,2.15,,,,,146.96,0,1,0,34.257,12.89,2.3884
CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1,3.34,0.049,30.2,76.83786,,313.06,0,7,7,79.524,58.4,2.9436
C=CC(=O)OCC1CCCO1,1.52,,,,,156.08,0,3,3,40.13,35.53,0.8946
Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1,4.2,,,,,307.1,0,2,2,96.756,12.47,4.94832
O=C(O)c1ccc[n+]([O-])c1,-0.31,,,,,139.03,1,2,1,32.3613,64.24,0.0182
COc1cccc(Br)c1,3.03,,,,,185.97,0,1,1,40.694,9.23,2.4577
CC(C)(C)c1ccc(S)cc1,3.85,,,,,166.08,1,1,0,52.394,0,3.2728
C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1,3.43,0.06756,5.4,13.73922,,255.02,1,1,2,66.8402,29.1,3.135
CCCCc1c(C)nc(NCC)nc1O,2.21,,,,,209.15,2,4,5,61.2095,58.04,2.26502
CC(=O)OCC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C,2.5,,,,,390.24,1,5,3,103.2538,80.67,3.3174
CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3C(=O)CC12C,3.07,,,,,332.24,1,3,1,92.2948,54.37,3.7742
O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1c(Cl)cccc1Cl,3.41,,,,,381.97,1,2,3,81.8812,41.99,4.9906
CCCCCCCC[PH](CCCCCCCC)(CCCCCCCC)CCCCCCCC,8.8,,,,,484.51,0,0,28,161.287,0,12.1783
CCNc1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)c2ccccc12,6.55,1.56E-08,3.21,8.167203,,478.32,1,2,9,158.7661,18.28,7.539
O=C(O)C1N=C(c2ccccc2)c2cc(Cl)ccc2NC1=O,1.77,,,,,314.05,2,3,2,83.5865,78.76,2.5827
NC(CSCC(=O)O)C(=O)O,-0.76,,,,,179.03,3,4,5,40.572,100.62,-0.7839
O=C(OCC1CCC2OC2C1)C1CCC2OC2C1,1.8,,,,,252.14,0,4,3,62.963,51.36,1.6646
CCCCS(=O)(=O)Cl,-0.05,,,,,156,0,2,3,34.5478,34.14,1.3551
ClC1(Cl)C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,6.89,0.01508,0,,,539.63,0,0,0,97.546,0,6.223
O=C1CCCCCN1SSN1CCCCCC1=O,1.7,,,,,288.1,0,4,3,75.544,40.62,3.003
Nc1c(Br)cc(Br)cc1CNC1CCC(O)CC1,3.64,,,,,375.98,3,3,3,81.3569,58.28,3.1869
Cc1ccc2ccc3cccc4ccc1c2c34,5.47,,,,,216.09,0,0,0,74.883,0,4.89242
Oc1cccc2[nH]ccc12,1.72,,,,,133.05,2,1,0,39.9635,36.02,1.8735
COCCOCCOCCOCCO,-0.37,,,,,208.13,1,5,11,51.4188,57.15,-0.3251
O=C(OCC(O)CO)c1ccccc1Nc1ccnc2c(C(F)(F)F)cccc12,1.72,,,,,406.11,3,6,6,99.8448,91.68,3.5072
CCO[Si](CCCNC(N)=O)(OCC)OCC,1.16,,,,,264.15,2,4,10,67.6421,82.81,1.0932
COCCOCCOCCOCCOCCO,-0.25,,,,,252.16,1,6,14,62.2378,66.38,-0.3085
CC1CCc2nccnc21,1.34,,,,,134.08,0,2,0,38.768,25.78,1.5263
CC=CC(=O)C1=C(C)CCCC1(C)C,4,,,,,192.15,0,1,2,60.153,17.07,3.6582
Cc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,1.58,,,,,371.16,4,9,5,96.8381,125.55,0.35832
C=C(C)C(=O)OCCOCC,0.61,,,,,158.09,0,3,5,42.266,35.53,1.1422
CC=CC(=O)C1=C(C)C=CCC1(C)C,3.49,,,,,190.14,0,1,2,60.059,17.07,3.4342
Cc1c(C(=O)NCCO)[n+]([O-])c2ccccc2[n+]1[O-],0.58,,,,,263.09,2,4,3,66.024,103.21,-0.86288
Cc1cc2c(OCC(O)CNC(C)C)cccc2[nH]1,2.3,0.51,,,,262.17,3,3,6,77.6762,57.28,2.21402
CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)ccc1OC,1.06,,,,,354.16,1,5,7,93.323,75.71,1.7029
COc1cc2nc(Cl)nc(N)c2cc1OC,0.27,,,,,239.05,1,5,2,62.0644,70.26,1.8826
CCCC(=O)OC1(C(=O)COC(C)=O)CCC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,3.76,,,,,508.23,1,7,6,124.0048,106.97,3.5195
COC(=O)CS,0.23,,,,,106.01,1,3,1,25.869,26.3,0.0892
NC(C(=O)O)C(O)c1ccc(O)c(O)c1,-0.98,,,,,213.06,5,5,3,50.3426,124.01,-0.4569
CC(Cc1cccc(C(F)(F)F)c1)NCCOC(=O)c1ccccc1,3.66,,,,,351.14,1,3,7,89.3372,38.33,4.083
CC(=O)OC1Cc2ccccc2N(C(N)=O)c2ccccc21,8.8,0.6,,,,296.12,1,3,1,82.8174,72.63,3.0637
CC12CCC3C(CCC4CC5SC5CC43C)C1CCC2O,4.6,,,,,306.2,1,2,0,88.2838,20.23,4.4839
Cn1c(=S)[nH]c2ccccc21,1.26514,,,,,164.04,1,2,0,48.1037,20.72,2.23589
CCCCCCOC(=O)c1cccnc1,3.51,,,,,207.13,0,3,6,58.6615,39.19,2.8187
Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,4.8,0.00953,77.1,196.16553,,344.11,0,2,4,101.843,17.82,5.3767
C=C(C)C(=O)OCCOCCOC(=O)C(=C)C,1.4,,,,,242.12,0,5,8,62.365,61.83,1.2416
CCOC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OCC,1.01,,,,,370.08,4,6,4,99.1988,100.72,2.5724
COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.4,0.427,2.469,6.2818767,,342.05,4,6,2,89.9648,100.72,1.7922
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccc(C(=C2C=CC(=[N+](CC)Cc3cccc(S(=O)(=O)O)c3)C=C2)c2ccc(O)cc2S(=O)(=O)O)cc1,5.45,0.0151,0,,,765.16,4,8,12,197.415,189.59,5.7603
Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,-1.89,1,,,1480.625,228.09,3,8,2,52.324,123.49,-2.1388
CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1,3.43,0.141,146,371.4678,,294.18,2,4,10,82.7526,66.76,3.2338
CCOP(=S)(OCC)Oc1cc(C)nc(N(CC)CC)n1,4.85,,,,,333.13,0,7,9,88.495,56.71,3.30752
CCC(=O)OCCOc1ccccc1,2.41,,,,,194.09,0,3,5,53.187,35.53,2.0186
CN1CCN(CCCN2c3ccccc3Sc3ccc(S(=O)(=O)N(C)C)cc32)CC1,4.12,,,,,446.18,0,6,6,123.4398,47.1,3.1771
CCN(CC)CCn1c(=O)c(Cc2ccc(OC)cc2)nc2ccccc21,2.98,,,,,365.21,0,5,8,109.591,47.36,3.3377
COC(=O)NCCC[Si](OC)(OC)OC,0.44,,,,,237.1,1,5,7,56.6127,66.02,0.6106
CNC(=O)Oc1cccc(N=CN(C)C)c1,1.45,0.8853,13.72,34.907796,,221.12,1,3,3,63.3647,53.93,1.6262
N#CCc1cccc(C(F)(F)F)c1,2.31,,,,,185.05,0,1,1,40.761,23.79,2.77148
O=C(CC(C(=O)OC1CCCCC1)S(=O)(=O)O)OC1CCCCC1,2.63,,,,,362.14,1,6,6,85.8836,106.97,2.3847
CCCOCCOCCOCCO,0.22,,,,,192.14,1,4,10,49.8338,47.92,0.4385
CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,10.71,,,,,516.31,2,4,4,156.8066,40.46,9.9083
O=C(O)CCc1nc2ccccc2[nH]1,1.57,,,,,190.07,2,2,3,52.0505,65.98,1.5801
CCC(CO)(CO)COCC(CC)(CO)CO,0.74,,,,,250.18,4,5,10,64.6102,90.15,-0.235
C=CC[N+]12CCC34c5ccccc5N5C=C6C7CC8C9(CC[N+]8(CC=C)CC7=CCO)c7ccccc7N(C=C(C(CC31)C(=CCO)C2)C54)C69,4.71,,,,,666.39,2,4,6,198.4184,46.94,5.4756
CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,3.86,,56.72,144.312696,,325.2,2,3,5,96.9716,43.7,3.7688
CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,4.5,,100.8,256.46544,,311.17,0,2,9,89.131,29.54,4.1574
CCOC(=N)CC(=O)OCC,0.32,,,,,159.09,1,4,4,40.6027,59.38,0.95337
CC[N+]1(CCOC(=O)C(O)(c2ccccc2)c2ccccc2)CCCCC1,3.64,,,,,368.22,1,3,7,106.0952,46.53,3.4863
CC12CC3(O)OC(O1)C1(COC(=O)c4ccccc4)C3CC21OC1OC(CO)C(O)C(O)C1O,,0.77,,,,480.16,5,11,6,108.7775,164.37,-1.3575
CCCOC(=O)c1ccccc1,3.01,,,,,164.08,0,2,3,47.0155,26.3,2.2534
CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)CCN2C(=O)C(Cc2ccccc2)N(C)C(=O)C2CCCN2C1=O,3.48,,,,,823.35,4,11,6,213.4384,224.72,1.204
CNC(=O)ON=C(SC)C(=O)N(C)C,-0.47,0.7926,0,,,219.07,1,5,1,55.1847,71,0.1071
CC(C)(C)c1cc(CCC(=O)NCCCCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,9,,,,,636.49,4,4,13,192.143,98.66,8.646
CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1,4.66,,,,,580.13,2,8,11,154.1242,106.35,6.1391
c1ccc(CNc2ncnc3c2ncn3C2CCCCO2)cc1,2.94,,,,,309.16,1,6,4,87.9317,64.86,3.1375
C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,5,0.0133,24,61.0632,,350.16,0,4,6,95.8264,44.76,3.9192
COC1C(OC(=O)C=CC=CC=CC=CC(=O)O)CCC2(CO2)C1C1(C)OC1CC=C(C)C,4.37,,,,,458.23,1,6,10,123.6058,97.89,3.9154
Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C,1.7,0.1633,22.53,57.323079,,238.14,0,5,2,65.544,58.56,1.21984
CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21,4.38,0.00608,25.1,63.86193,,366.99,0,7,7,90.612,53.6,4.2361
O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1,2.38,0.145,2.27,5.775561,,410.09,3,6,6,95.9507,113.96,1.9509
CCOC(=O)c1ccccc1C(=O)O,1.74285,,,,,194.06,1,3,3,49.3578,63.6,1.5615
O=C(O)c1ccccc1NCCc1ccccc1,2.84,,,,,241.11,2,2,5,72.037,49.33,3.0394
CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C,4.6,,2.891,7.3555713,,303,0,2,4,74.55,20.31,4.8439
CC(C)N(C(=O)SCC(Cl)=CCl)C(C)C,4.49,,,,,269.04,0,2,4,69.754,20.31,4.2774
C#CCC1=C(C)C(OC(=O)C2C(C=C(C)C)C2(C)C)CC1=O,4.49,,,,,300.17,0,3,4,85.846,43.37,3.4492
O=C(Cn1ccnc1[N+](=O)[O-])NCc1ccccc1,0.91,,,,,260.09,1,5,5,67.1701,90.06,1.1077
CCC(=O)Nc1cccc(N)c1,0.49,,,,,164.09,2,2,2,49.7751,55.12,1.6173
CCC(C)=NO[Si](C)(ON=C(C)CC)ON=C(C)CC,3.64,,,,,301.18,0,6,9,85.073,64.77,3.9626
O=C(Nc1ccccc1)c1cc([N+](=O)[O-])ccc1Cl,3.02,,,,,276.03,1,3,3,72.5016,72.24,3.5005
CCC(=O)c1c(O)cc(O)cc1O,1.6,,,,,182.06,3,4,2,46.0579,77.76,1.3961
CCNc1nc(NC(C)C(C)C)nc(SC)n1,3.9,,,,,255.15,2,6,6,73.6944,62.73,2.4817
Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)c(Cl)c1,4.28,0.08,,,,413.99,0,3,6,102.681,27.05,6.4548
O=C(OCCCCCCOC(=O)c1ccccc1)c1ccccc1,3.87,,,,,326.15,0,4,9,91.917,52.6,4.2608
CCON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CSC12)c1nsc(NP(=O)(O)O)n1,0.17,0.8,,,,684.01,4,14,11,155.3775,223.24,-0.115
CC(C)c1c(CN(C)C(C)Cc2ccccc2)n(C)n(-c2ccccc2)c1=O,4.36,,,,,377.25,0,4,7,116.174,30.17,4.3624
COC(=O)C(Cc1ccccc1)NC(=O)C(N)CC(=O)O,-1.2,,,,,294.12,3,5,7,74.3209,118.72,-0.3111
CNC(=O)Oc1cccc2c1OC(C)(C)O2,1.7,0.1971,21.66,55.109538,,223.08,1,4,1,56.8607,56.79,1.9121
CCC=CCCCCC=O,3.18928,,,,,140.12,0,1,6,43.963,17.07,2.7119
NCC1(Cc2noc(=O)[nH]2)CCCCC1,2.33,,,,,211.13,2,4,3,55.4001,84.91,0.8146
Cc1ccc2c(-c3ccccc3)nc(=O)n(C(C)C)c2c1,3.24,0.02,,,,278.14,0,3,2,86.561,34.89,3.95282
CCOP(=S)(OCC)SCSc1cc(Cl)ccc1Cl,5.44,,,,,375.93,0,5,8,92.314,18.46,6.0737
Cc1cc(O)c2c(c1)OC1(C)CCC3C(C)(C)CCCC34COC2C14,5.3,,,,,342.22,1,3,0,96.8488,38.69,5.14572
CC(=O)c1cc2ccccc2s1,2.91,,,,,176.03,0,2,1,51.8295,17.07,3.1039
COC(=O)CC(C)CCC=C(C)C,4.15,,,,,184.15,0,2,5,54.462,26.3,2.932
CC1=NC(C)OC1C,0.67,,,,,113.08,0,2,0,33.118,21.59,1.212
CC(C)CN(CC(OP(=O)(O)O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,2.8,,,,,585.19,4,8,13,144.143,177.72,2.5198
O=C(Cn1ccnc1[N+](=O)[O-])NCCO,-1.34,,,,,214.07,2,6,5,48.9769,110.29,-1.1002
CC(=O)Oc1c(C)cc(OCC(O)CNC(C)C)c(C)c1C,2.66,,,,,309.19,2,5,7,86.6025,67.79,2.27486
NC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0.2,,,,,233.99,2,3,2,51.3569,89.26,0.697
O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1cc(I)cc(I)c1O,4.53,,,,,624.82,2,3,4,124.472,58.56,6.9528
COc1cc(C(=O)OC(COCCC(C)C)CN2CCOCC2)cc(OC)c1OC,0.9,,,,,425.24,0,8,12,112.8345,75.69,2.6327
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1ccncc1,3.29,,,,,497.22,2,7,4,127.3781,113.79,3.1554
CCCCCCCCCCC=CC#N,4.69,,,,,193.18,0,1,9,61.98,23.79,4.59698
NS(=O)(=O)c1cc2c(cc1Cl)NC(C1CC3C=CC1C3)NS2(=O)=O,1.95,,,,,389.03,3,5,2,89.4014,118.36,1.2295
CC(C)(C)C(=O)C(Cl)Cl,3,,,,,168.01,0,1,1,39.956,17.07,2.4053
C=CC(=O)N1CCN(c2nc(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(O)cccc4F)c(F)cc23)C(C)C1,4.48,0.09,,,28.18458706,560.23,1,8,5,152.3578,104.45,4.48142
O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,4.44,0.0016,3.037,7.7270391,,250.04,2,2,2,60.4181,57.53,3.0356
CC(=O)O.CC1=C2N=C(C=C3N=C(C(C)=C4[N-]C(C)(C5N=C1C(C)(CCC(=O)NCC(C)OP(=O)(O)OC1C(CO)OC(n6cnc7cc(C)c(C)cc76)C1O)C5CC(N)=O)C(C)(CC(N)=O)C4CCC(N)=O)C(C)(CC(N)=O)C3CCC(N)=O)C(C)(C)C2CCC(N)=O.[Co],2.96,,,,,1389.59,11,19,26,347.1298,499.39,4.03574
CC(=C(CCOP(=O)(O)O)SC(=O)c1ccccc1)N(C=O)Cc1cnc(C)nc1N,1.2,,,,,466.11,3,8,10,116.465,155.94,2.63012
O=C(O)c1cc(N=Nc2ccc([N+](=O)[O-])cc2)ccc1O,3.26,,,,,287.05,2,6,4,72.3385,125.39,3.414
Nc1cccc2c(N)cccc12,0.89,0.6333,0,,,158.08,2,2,0,52.7728,52.04,2.0042
Nc1ccc(N)c2ccccc12,1.32,,,,,158.08,2,2,0,52.7728,52.04,2.0042
P#[In],0.37,,,,,145.88,0,0,0,12.674,0,0.4804
N=C(N)c1ccc(C=Cc2ccc(C(=N)N)cc2O)cc1,1.51,,,,,280.13,5,3,4,85.509,119.97,2.13074
CCC1(C2OC(C3OC(O)(CO)C(C)CC3C)CC2C)CCC(C2(C)CCC3(CC(O)C(C)C(C(C)C(OC)C(C)C(=O)O)O3)O2)O1,3.31,,,,,670.43,4,10,10,172.3012,153.37,4.2729
Nc1nc(CC(=O)Nc2ccc(CCNCC(O)c3ccccc3)cc2)cs1,2.89,0.29,,,25.39630278,396.16,4,6,9,113.2776,100.27,2.7722
CC1CNCCCN1S(=O)(=O)c1cccc2cncc(F)c12,0.88,0.424,,,,323.11,1,4,2,82.5415,62.3,1.7464
CCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C1CC(OC(=O)CC)C2OC(=O)CC,4.61,,,,,456.25,0,6,6,122.71,78.9,5.1116
C=CN1CCCCCC1=O,-0.35,,,,,139.1,0,1,1,40.378,20.31,1.5325
CCC1C(C)=NN=C(c2ccc(OC)c(OC)c2)c2cc(OC)c(OC)cc21,3.09,,,,,382.19,0,6,6,110.872,61.64,4.4415
CCCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,422.08,0,4,5,78.236,82.38,3.0862
CCC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,408.06,0,4,4,73.619,82.38,2.6961
CC[N+]1(C)CCCC1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,394.05,0,4,3,69.002,82.38,2.306
CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,2.12,0.21,27,68.6961,1.412818236,300.07,0,2,1,83.067,40.62,3.3712
NNC(=S)NN,-1.05,,,,,106.03,4,3,0,27.2442,76.1,-1.8021
Clc1ccc(Sc2cc(Cl)c(Cl)cc2Cl)cc1,6.67,,,,,321.89,0,1,2,77.047,0,6.4514
CC1=C(C(=O)O)N2C(=O)C(N)C2SC1,-0.37,,,,,214.04,2,4,1,51.4032,83.63,-0.4126
C(COCC1CO1)OCC1CO1,-0.07,,,,,174.09,0,4,7,41.118,43.52,-0.1828
CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CC(C(=O)N4CCC(NC(=O)CNC(=N)N)C4)N(C)C3)C(C)C12,-0.01,0.91,,,0.798237667,537.24,6,8,8,135.0891,192.39,-1.85383
CCOC(=O)n1ccn(C)c1=S,0.01,,,,,186.05,0,5,1,46.657,36.16,1.56069
CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,3.23,0.04138,62.11,158.026473,,303.11,1,4,7,81.0922,47.56,4.23832
CN1CCC(OC(=O)C(Oc2ccc(Cl)cc2)Oc2ccc(Cl)cc2)CC1,4.2,,,,,409.08,0,5,6,104.559,48,4.4147
COc1ccc(C=Cc2cc(OC)c(OC)c(OC)c2)cc1OP(=O)(O)O,,0.23,,,,396.1,2,6,8,100.6921,103.68,3.3629
Cc1cccc(C(C)(C)C)c1O,3.48,,,,,164.12,1,1,0,51.5438,20.23,2.99812
N=C(N)NCC1COC2(CCCCC2)O1,-1.37,,,,,213.15,3,3,2,56.5578,80.36,0.54527
COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(n3cnnn3)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,4.22,0.26,,,,965.57,2,16,7,255.9846,218.8,6.0475
COc1cc(-c2nc(NC(=O)c3cc4cc(C)cc(C)c4n3CC(=O)O)sc2CCC2CCCCC2)c(OC)cc1Cl,5.99,,,,,609.21,2,7,10,167.561,102.68,7.90204
Cc1nn(C)cc1S(=O)(=O)NC(=O)c1ccc(-n2ccc(OCC(C)(C)C(F)(F)F)n2)nc1N1CC(C)CC1(C)C,5.04,0.01,,,9.889517257,597.23,1,10,8,144.493,124.24,4.02002
Clc1nc2ccccc2nc1Cl,2.6,,,,,197.98,0,2,0,49.558,25.78,2.9366
C=CCOc1ccc(CC(=O)O)cc1Cl,2.48,0.055,,,1.643796455,226.04,1,2,5,58.4838,46.53,2.5319
CCSC(=O)N1CCCCCC1,3.21,0.09714,11.6,29.51388,,187.1,0,2,1,53.569,20.31,2.7355
CCc1cc(C2=C(C(=O)O)N(c3ccccc3C(F)(F)F)S(=O)(=O)c3ccccc32)cc2c1OCO2,5.92,,,,,517.08,1,5,4,123.1516,93.14,5.0494
CN(C)CCN(C)CCO,-0.05,,,,,146.14,1,3,5,43.1368,26.71,-0.5279
CCCN,0.48,,,,,59.07,1,1,1,19.3454,26.02,0.3551
CN.O=[N+]([O-])O,0.14,,,,,94.04,2,3,0,18.8923,89.39,-0.7728
CCN.O=[N+]([O-])O,0.14,,,,,108.05,2,3,0,23.5093,89.39,-0.3827
Cc1ccccc1OCC1CO1,2.22,,,,,164.08,0,2,3,46.414,21.76,1.77262
Cc1cccc(C)c1NC(=O)CN1CCCC1,2.56,,,,,232.16,1,2,3,70.2197,32.34,2.33774
C=CC(=O)NC(C)C,0.49,,,,,113.08,1,1,2,33.4757,29.1,0.697
C=CC(=O)Nc1ccccc1,1.44,,30.9,78.61887,,147.07,1,1,2,45.2687,29.1,1.8111
CCC1(O)CC(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(F)c(F)cc3nc2-1,,0.1257,,,,398.11,1,6,1,99.0578,81.42,2.7479
Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1,4.53,,,,,293.06,2,2,4,77.2115,49.33,4.15822
CCOc1ccc2c(n1)C(=O)C(C(=O)NCc1ccccc1)C=N2,1.23,,,,,323.13,1,5,5,89.6672,80.65,2.3115
O=C(O)c1nc(O)nc(O)n1,-1.08,,,,,157.01,3,6,1,30.1159,116.43,-1.019
CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,3.12,0.008,4.673,11.8895139,75.2617801,254.09,1,2,4,72.3673,54.37,3.1057
C=CC(=O)OCCCl,1.66,,,,,134.01,0,2,3,31.876,26.3,0.9544
CN(C)c1cc(NC(=O)CNC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(=O)C(C(N)=O)C(=O)C3(O)C(=O)C1C2=O,-0.2,0.2,,,,585.28,5,11,6,152.0709,199.44,-0.7404
CCCCCCCCCCCCCCCCCC(=O)OCC(CC)CCCC,9.39,,,,,396.4,0,2,22,123.811,26.3,9.0075
CC(=O)c1cnccn1,0.2,,,,,122.05,0,3,1,32.0365,42.85,0.6792
CC(=O)Nc1ccc(C2=NNC(=O)CC2C)cc1,,0.4,,,,245.12,2,3,2,69.2064,70.56,1.5051
c1ccc(C2(N3CCCC3)CCCCC2)cc1,4.83,,,,,229.18,0,1,2,72.012,3.24,3.9418
CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)N1,2.95,0.2,,,,506.28,3,7,2,137.9253,112.05,4.05052
CCCCCCCCCCCCCCCCCCn1cc[n+](C)c1,5.22,,,,,335.34,0,1,17,105.154,8.81,6.5741
OCC(CO)n1cnc(-c2ccc(F)cc2)c1-c1ccnc(Oc2ccccc2)n1,2.03,,,,,406.14,2,7,7,108.3716,93.29,3.4642
COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12,2.48,0.01009,0,,,483.06,1,9,8,97.6375,116.94,2.605
CSc1cnccn1,1.17,,,,,126.03,0,3,1,33.813,25.78,1.1985
CC(C)(C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)nn(CC(F)(F)F)c23)c(C(Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)C2CC32)n1)S(C)(=O)=O,6.4,0.002,,,156.137482,967.14,2,10,11,211.213,157.94,7.6628
COC(=O)C12CCC(C)(C)CC1C1C(=O)C=C3C4(C)C=C(C#N)C(=O)C(C)(C)C4CCC3(C)C1(C)CC2,4.72,,,,,505.32,0,5,1,140.914,84.23,6.37898
CC(C)(c1cc(Br)c(OCC(Br)CBr)c(Br)c1)c1cc(Br)c(OCC(Br)CBr)c(Br)c1,8.99,,,,,935.49,0,2,10,159.82,18.46,10.1369
CC(C)CC=C(C=O)c1ccccc1,3.03,,,,,188.12,0,1,4,59.938,17.07,3.315
COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],2.53,0.044,23.36,59.434848,88.99041723,346.12,0,7,4,89.1684,108.1,2.3891
CCCn1cc[n+](C)c1C,1.59,,,,,139.12,0,1,2,40.636,8.81,1.03102
c1ccc2c(c1)ccc1c3ccccc3ccc21,5.81,,,,,228.09,0,0,0,78.96,0,5.1462
C=CCSSCCC,2.94,,,,,148.04,0,2,5,45.404,0,2.9638
C=CCSSCC=C,2.77,,,,,146.02,0,2,5,45.31,0,2.7398
CN(C)CCCOC1(Cc2ccccc2)CCCCCC1,5.08,,,,,289.24,0,2,7,89.702,12.47,4.2904
Clc1nc(Cl)c(Cl)c(Cl)c1Cl,3.53,4.42E-08,362,921.0366,,248.85,0,1,0,49.287,12.89,4.3486
COc1cc(O)cc(O)c1,1.07,,,,,140.05,2,3,1,36.3236,49.69,1.1064
CC(C)NCC1CCc2cc(CO)c([N+](=O)[O-])cc2N1,2.24,,,,,279.16,3,5,5,77.8896,87.43,1.8118
CC(C)COc1ccc2ccccc2c1,4.18218,,,,,200.12,0,1,3,64.281,9.23,3.8746
CCCCCOC(=O)CCCC,3.83,,,,,172.15,0,2,7,50.009,26.3,2.91
O=C(O)Cn1cnnn1,-1.01,,,,,128.03,1,5,2,25.4528,80.9,-1.2423
CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,2.22,0.3155,3.158,8.0348994,,240.09,2,6,4,62.3154,86.52,1.67088
Cc1nc([N+](=O)[O-])cn1-c1ccc([N+](=O)[O-])cc1,1.98,,,,,248.05,0,6,3,61.6098,104.1,1.99712
CN1C2CCC1CC(OC1c3ccccc3CCc3ccccc31)C2,4.02,,,,,333.21,0,2,2,100.815,12.47,4.5164
CC(=O)OCC1OC(n2ncc(=O)[nH]c2=O)C(OC(C)=O)C1OC(C)=O,-0.2,,,,,371.1,1,11,5,80.7687,155.88,-1.7445
Nc1nc(F)nc2c1ncn2C1OC(CO)C(O)C1O,-0.8,0.76,,,0.939983328,285.09,4,9,2,62.7028,139.54,-1.8409
CC(C)(c1ccc(O)cc1)c1ccc(C(C)(C)c2ccc(O)cc2)cc1,6.10983,,,,,346.19,2,2,4,106.9116,40.46,5.7496
CCC(C)(OOC(C)(C)C)OOC(C)(C)C,3.26,,,,,234.18,0,4,5,62.542,36.92,3.606
CCCCCC=CCCC=O,3.54,,,,,154.14,0,1,7,48.58,17.07,3.102
N=C(N)NCC1COc2ccccc2O1,0.02,,,,,207.1,3,3,2,56.2698,80.36,0.30947
CN(C)C(=O)Nc1cccc(C(F)(F)F)c1,2.42,0.2589,10.06,25.595658,,232.08,1,1,1,54.1497,32.34,2.7989
CC(CO)CO,0.23,,,,,90.07,2,2,2,23.3356,40.46,-0.3929
ClCCCCCCCl,4.21,,,,,154.03,0,0,5,39.908,0,3.0244
CCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,405.03,0,5,4,69.2076,91.19,1.7819
CC(C)c1cccc(C(C)C)c1N=C=Nc1c(C(C)C)cccc1C(C)C,6.16685,,,,,362.27,0,2,6,118.423,24.72,8.3173
O=C1c2ccccc2CN2C(=O)c3ccccc3CN12,2.32,,,,,264.09,0,2,0,72.631,40.62,2.2134
COP(=S)(Oc1cc(Cl)c(Br)cc1Cl)c1ccccc1,6.31,,,,,409.87,0,3,4,92.16,18.46,5.4161
CC(C)(C)N(CCO)CCO,0.65,,,,,161.14,2,3,4,45.4976,43.7,0.0715
CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1,3.54,,,,,379.23,1,4,7,111.7442,44.81,4.1377
C=CC(=O)OCCCCCCCCCC,5.09,,,,,212.18,0,2,10,63.766,26.3,3.8563
N#CSCSc1nc2ccccc2s1,3.3,0.331,29.6,75.31128,,237.97,0,5,3,63.548,36.68,3.56018
c1ccc2cc3c4ccccc4c4ccccc4c3cc2c1,6.43,,,,,278.11,0,0,0,96.466,0,6.2994
C=C(C)C(=O)O[Sn](CCCC)(CCCC)CCCC,7.07,,,,,376.14,0,2,11,85.805,26.3,5.4515
Cc1cccc(NC(=S)N(C)C)c1,1.66,,,,,194.09,1,1,1,61.0867,15.27,2.25342
CCCOc1ccc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc2c(CC)n(Cc3ccccn3)nc2c(=O)[nH]1,3.14,,,,,565.25,1,9,10,152.9605,126.31,2.9073
COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCC(C)(C)O)cn5ncc(C#N)c45)cn2)C3)cn1,3.14,0.03,,,17.76006919,525.25,1,10,8,145.6688,112.04,3.28438
NC1=NC(=O)C(c2ccccc2)O1,-0.47,,,,,176.06,1,3,1,46.8974,64.68,0.5992
c1csc(C2(N3CCCCC3)CCCCC2)c1,4.82,,,,,249.16,0,2,2,74.506,3.24,4.3934
CC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)NC(Cc1ccc(NC(=O)C2CC(=O)NC(=O)N2)cc1)C(=O)NC(Cc1ccc(NC(N)=O)cc1)C(=O)NC(CC(C)C)C(=O)NC(CCCCNC(C)C)C(=O)N1CCCC1C(=O)NC(C)C(N)=O,0.18,0.1,,,8.29965358,1630.75,17,18,41,434.1404,512.87,1.5147
CC(C)(O)c1ccc(CNC(=O)c2cccnc2Oc2ccc(F)cc2)cc1,2.64,,,,,380.15,2,4,6,103.568,71.45,4.1704
C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,4.28,0.02654,196.9,500.97267,,432.04,0,2,8,61.18,26.3,5.2346
CC1(C)OC(=O)Nc2ccc(Br)cc21,1.34,,,,,254.99,1,2,0,57.2717,38.33,3.2463
COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,2.26,,,,,325.15,2,5,10,84.535,94.09,2.0872
CC(CCCC(C)(C)O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,7.92,,,,,402.35,2,2,5,120.5126,40.46,6.5036
CC1C(=NC(=O)c2cccnc2)C(=O)N(c2ccccc2)N1C,2.49,,,,,308.13,0,4,2,87.1555,65.87,1.9449
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,1.94,,,,,410.19,3,5,2,100.2234,94.83,1.8437
COc1cc(OC)nc(NC(=O)NS(=O)(=O)Nc2ccccc2C(=O)N(C)C)n1,1.5,,,,,424.12,3,8,7,104.2924,151.85,0.674
CCNC(=O)C1CC(n2cnc3c(NC(CC)Cc4sccc4Cl)ccnc32)C(O)C1O,,0.03,,,,477.16,4,8,8,126.104,112.3,2.9983
CC(=O)Nc1ccc(S(=O)(=O)Nc2cc(C)on2)cc1,0.6,,,,,295.06,2,5,4,72.7942,101.3,1.74222
CCCCCCCCCCCCCCCc1ccccc1,9.38447,,,,,288.28,0,0,14,95.841,0,7.3203
OCC(Br)=C(Br)CO,1.01,,,,,243.87,2,2,2,39.0516,40.46,0.9724
C=C(C)C(=O)OCCOC(=O)CC(C)=O,0.85,,,,,214.08,0,5,6,52.03,69.67,0.628
O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,4.06,,13.83,35.187669,,477.98,2,3,6,99.9519,50.36,5.0378
CN(C)C(=S)[S-].CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Bi+3],-2.02858,,,,,568.96,0,6,0,106.704,9.72,0.7586
O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,4.19,0.00039,4.673,11.8895139,,293.11,1,3,5,83.3318,63.33,4.0258
CCCCC(CC)COC(=O)c1ccc(N(C)C)cc1,3.86,2.77E-08,,,,277.2,0,3,8,84.3575,29.54,4.1258
CC(C)CCOC(=O)c1ccc(N(C)C)cc1,3.47,,,,,235.16,0,3,5,70.5065,29.54,2.9555
O=[N+]([O-])c1ccc(-c2nnc(O)o2)o1,0.99,,,,,197.01,1,7,2,40.3192,115.43,0.9434
Cc1ccc(CCn2c3c(c4cc(Cl)ccc42)CN(C)CC3)cn1,3.18,,,,,339.15,0,3,3,99.664,21.06,4.22872
CCOC(=O)Cc1cccc2ccccc12,3.43,,,,,214.1,0,2,3,64.285,26.3,2.9454
CN1CCC(O)(c2ccc(F)cc2)C(C(=O)c2ccc(F)cc2)C1,2.97,,,,,331.14,1,3,3,86.6313,40.54,2.987
CCCCCCOC(=O)N=C(N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)OCC)c4ccccn4)ccc3n2C)cc1,4.04,0.65,,,,627.32,2,9,15,177.8606,154.03,5.6026
Cn1c(CNc2ccc(C(=N)N)cc2)nc2cc(C(=O)N(CCC(=O)O)c3ccccn3)ccc21,1.99,0.65,,,,471.2,4,7,9,133.6651,150.22,2.98597
Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1,2.15,0.03,,,,323.13,2,4,3,82.4362,78.51,1.62982
CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C,5.7,,,,,258.2,0,1,1,81.0165,17.07,4.79262
Brc1cccc(-c2ccccc2)c1,4.85,,,,,231.99,0,0,1,59.578,0,4.1161
c1ccc(CCCc2ccccn2)cc1,3.5,,,,,197.12,0,1,4,62.704,12.89,3.2569
CNC(=N[N+](=O)[O-])NCc1cnc(Cl)s1,0.7,0.5059,10.73,27.300339,,249.01,2,4,3,57.4528,92.45,0.6532
CSc1nnc(C(C)(C)C)c(=O)n1N,1.7,0.4787,1.067,2.7147681,,214.09,1,6,1,56.9234,73.8,0.3715
CC(C)(O)c1coc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c1,1.66,,,,,404.14,3,5,4,103.785,108.64,2.9948
Cc1cc(=O)oc2cc(O)cc(O)c12,1.48,,,,,192.04,2,4,0,50.5506,70.67,1.51262
COc1cc2c(cc1OC)C(=O)CC2,1.86,,,,,192.08,0,3,2,52.1975,35.53,1.8327
Cc1c(C(=O)c2cnn(C)c2O)ccc(S(C)(=O)=O)c1C1=NOCC1,2.3,,,,,363.09,1,8,4,89.7001,110.85,1.19302
COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,5.21,,,,,363.85,0,4,4,73.093,27.69,4.652
CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,4.78,0.01016,8.16,20.761488,,323.04,0,5,6,85.7114,61.6,3.6451
O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21,0.64,,,,,331.06,2,8,4,80.2409,153.12,-0.1317
Cc1nc2c([nH]1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1-2,5.88,0.01,,,,498.21,2,3,4,150.4144,78.09,6.50732
COc1ccc(OC)c(Cl)c1,2.69,,,,,172.03,0,2,2,44.556,18.46,2.3572
CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C,3.01,,,,,374.16,1,3,1,99.4058,54.37,4.0368
Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,2.03,,0.7,1.78101,,376.15,3,5,6,106.5113,106.34,3.3425
CCOc1ncc(C)c2c1C(c1ccc(C#N)cc1OC)C(C(N)=O)=C(C)N2,3.65,0.029,4.68,11.907324,28.9746651,378.17,2,6,5,105.2121,110.26,2.9857
C=C(C)c1cccc(C(C)(C)N=C=O)c1,2.59,,,,,201.12,0,2,3,62.2975,29.43,3.2906
N#CC1(N=NC2(C#N)CCCCC2)CCCCC1,3.53,,,,,244.17,0,4,2,67.714,72.3,3.89156
Nc1nc(C(=NO)C(=O)NC2C(=O)N3C(C(=O)O)=C(C=C4CCN(C5CCNC5)C4=O)CSC23)ns1,0.99,0.62,,,,534.11,5,12,6,128.0171,203.44,-1.4422
N#Cc1c(N2CC3NCCOC3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,1.19,0.75,,,,398.14,2,7,3,101.855,107.59,1.22238
O=NN1CCCCCCC1,1.48,,,,,142.11,0,2,1,40.453,32.67,1.9339
COc1cccc2c1C1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)CC1CO2,4.33,,,,,555.19,1,9,7,155.6317,102.34,4.2583
COc1cccc2c1C1CN(CCCCn3c(=O)[nH]c4c(sc5ncc(-c6ccccc6)nc54)c3=O)CC1CO2.Cl,2.74812,,,,,591.17,1,9,7,162.8797,102.34,4.6801
C1=Cc2cccc3cccc1c23,3.94,0.01116,12.38,31.498434,,152.06,0,0,0,52.876,0,3.3236
O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O,-2.2134,,,,,292.09,6,6,11,63.3586,173.26,-1.9786
COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,1.01,,5.452,13.8715236,,503.08,3,11,9,113.9412,191.98,-0.16
CC1OC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)CC(O)C1O,1.26,0.7,0,,0.918703008,780.43,6,14,7,192.6108,203.06,2.2181
C=C(C)C(=O)OCCCCOC(=O)C(=C)C,2.36,,,,,226.12,0,4,7,60.78,52.6,2.0052
N#CCCN.N#CCCN.O=C(O)C=CC(=O)O,-0.31,,,,,256.12,4,6,4,62.9804,174.22,-0.57064
CC(C)c1cccc(C(C)C)c1O,3.79,0.016,107,272.2401,92539.0625,178.14,1,1,2,56.2848,20.23,3.639
O=C(O)C(CC(=O)N1CC2CCCCC2C1)Cc1ccccc1,3.13,,,,,315.18,1,2,5,87.9168,57.61,2.9686
CCC(C)(CCCC(C)C)OC(C)=O,4.71,,,,,200.18,0,2,6,59.151,26.3,3.5445
O=C(O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21,0.75,,,,,340.18,3,3,1,94.2803,76.56,2.5587
Cc1cc(SC2C(=O)CC(CCc3ccc(N)cc3)(C(C)C)OC2=O)c(C(C)(C)C)cc1CO,3.66,,,,,483.24,2,6,7,137.9072,89.62,5.37132
CC(C)N(CCC(c1ccccc1)c1cc(CO)ccc1O)C(C)C,4.34,0.5,,,,341.24,2,3,8,103.9096,43.7,4.5253
O=S(=O)(O)c1cccc2c(S(=O)(=O)O)cccc12,1.83,,,,,287.98,2,4,2,63.5772,108.74,1.3332
O.O=S(=O)(O)c1ccc(O)c2ncccc12,-1.04,,,,,243.02,2,4,1,56.8362,118.99,0.3624
O.O.O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1,-1.57091,,,,,284,1,6,3,56.793,203.65,-0.8997
O=S(=O)(O)CC(S)CS,0.69,,,,,187.96,3,4,3,43.0426,54.37,0.1024
c1ccc2cc3c(cc2c1)-c1cccc2cccc-3c12,6.11,,,,,252.09,0,0,0,85.884,0,5.6404
COc1ccc(CCC(=O)c2c(O)cc(OC3OC(CO)C(O)C(O)C3OC3OC(C)C(O)C(O)C3O)cc2O)cc1O,-0.16,,,,,612.21,9,15,10,142.6987,245.29,-1.342
CC(CC(C(N)=O)(c1ccccc1)c1ccccc1)N(C)C,2.06,,,,,296.19,1,2,6,90.6244,46.33,2.7982
CCN(CCO)CCn1c(Cc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C,2.71,,,,,385.21,1,8,8,108.6628,85.29,0.3387
COc1cc(C=O)ccc1OC(=O)C(C)C,2.24,,,,,222.09,0,4,4,58.8545,52.6,2.0691
O=c1[nH]c2ccccc2n1C1CCNCC1,1.14,,,,,217.12,2,3,1,63.6994,49.82,1.2541
Cl[Sc](Cl)Cl.O.O.O.O.O.O,-1.24,,,,,257.93,0,0,0,39.2418,189,-2.8822
c1ccc2c(c1)-c1cccc3cccc-2c13,5.16,0.01409,8.064,20.5172352,,202.08,0,0,0,68.378,0,4.4872
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1COC2OCCC12)S(=O)(=O)c1ccc(N)cc1,2.53,0.05,,,87.08902844,547.24,3,8,11,141.5957,140.42,2.3753
O=C(CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1)c1ccc(F)cc1,3.9,,,,,381.19,1,4,6,107.2342,58.1,3.7687
O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,6.3,0.0016,96.82,246.339126,,461.23,1,3,7,131.1467,41.03,5.857
O=C(CCCN1CCC(O)(c2cccc(C(F)(F)F)c2)CC1)c1ccc(F)cc1,4.24,,,,,409.17,1,3,6,100.9793,40.54,4.791
c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,5.78,0.01059,5.564,14.1564852,,252.09,0,0,0,85.884,0,5.6404
Oc1ccc2c3c1OC1C(O)CCC4(O)C(C2)N(CC2CCC2)CCC314,1.72,0.5,,,2961.25,357.19,3,5,2,95.4144,73.16,1.7073
O=C(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,4,8.05E-09,0,,,563.96,1,1,9,58.2138,37.3,6.351
CN1CCN(C2=Nc3ccccc3Sc3ccc(Cl)cc32)CC1,2.67,,,,,343.09,0,4,0,97.284,18.84,4.1303
c1ccc(CCCc2ccncc2)cc1,3.25,,,,,197.12,0,1,4,62.704,12.89,3.2569
NNCc1ccccc1,0.64,,,,,122.08,2,2,2,37.4691,38.05,0.6499
CC1CCC2C(C)C3C(CC4C5CC=C6CC(OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7OC7OC(C)C(O)C(O)C7O)CCC6(C)C5CCC43C)N2C1,2.29,,,,,867.5,9,16,8,214.9152,240.69,0.1552
CCCOc1ccc2[nH]c(NC(=O)OC)nc2c1,1.98,,,,,249.11,2,4,4,67.9074,76.24,2.53
C=C1C(=O)OC2C1CCC(C)=CCCC1(C)OC21,2.92,,,,,248.14,0,3,0,68.013,38.83,2.762
NCCCNCCSP(=O)(O)O,0.09,,,,,214.05,4,4,7,51.0432,95.58,-0.2493
COc1nc(N)nc2nc[nH]c12,-0.36,,,,,165.07,2,5,1,42.6481,89.71,-0.0563
CCCCOC(=O)CCC(C)=O,1.7,,,,,172.11,0,3,6,45.782,43.37,1.6989
CCCCOC(=O)c1ccccc1O,4.61742,,,,,194.09,1,3,4,53.2973,46.53,2.3491
CCN(CC)c1ccc(N)c(C)c1.Cl,0.114104,,,,,214.12,1,2,3,66.4004,29.26,2.84522
Clc1ccc(-c2ccccc2)cc1,4.61,,,,,188.04,0,0,1,56.888,0,4.007
CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OCC=Cc2cnc3ccccc3c2)CC(C)C(=O)C(C)C2NC(=O)OC12C,5.75,0.0885,,,213.7228665,765.42,2,12,8,205.7085,162.82,5.1097
CC(C)CCC(=O)CCC(C)C,4.12,,,,,170.17,0,1,6,53.151,17.07,3.4279
CCCCCNCCCCC,4.1,,,,,157.18,1,1,8,51.9197,12.03,2.9564
C=CCSSSCC=C,3.08,,,,,177.99,0,3,6,52.901,0,3.388
CCCCOC(=O)C(=O)OCCCC,1.48,,,,,202.12,0,4,6,51.734,52.6,1.673
Brc1ccc(Oc2ccc(Br)cc2)cc1,5.72,,12.4,31.54932,,325.89,0,1,2,68.358,9.23,5.0039
CCOc1ccccc1OCC,2.42,,,,,166.1,0,2,4,48.78,18.46,2.484
CC(=O)Nc1ccc(C)cc1C,1.47,,,,,163.1,1,1,1,50.2197,29.1,2.26184
CCCCCOC(=O)c1ccccc1,3.62139,,,,,192.12,0,2,5,56.2495,26.3,3.0336
NCCCCC(NC(=O)C(Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1,4.22,,,,,867.21,5,8,12,212.9953,176.47,4.4076
CCCCCCCCCCCCCCCC(=O)NC(CCC(=O)NCCCCC(NC(=O)C(C)NC(=O)C(C)NC(=O)C(CCC(N)=O)NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(CO)NC(=O)C(NC(=O)C(CC(=O)O)NC(=O)C(CO)NC(=O)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)CNC(=O)C(CCC(=O)O)NC(=O)C(C)NC(=O)C(N)Cc1cnc[nH]1)C(C)O)C(C)O)C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)O)C(C)C)C(C)CC)C(=O)O,,0.01,,,5.029741078,3748.95,54,49,130,955.1668,1513.76,-10.16166
CC(=O)CC(=O)N(C)C,-0.4,,,,,129.08,0,2,2,33.992,37.38,0.0537
CCCC[P+](CC)(CCCC)CCCC.CCOP(=O)([O-])OCC,2.3,,,,,384.26,0,4,14,107.6445,58.59,5.952
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,5.96,,,,,473.92,0,0,6,54.294,0,5.5503
FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCI,5.08,,,,,373.92,0,0,4,44.4,0,4.2797
CC(=O)c1c(C)cc(C(C)(C)C)cc1C,3.87,,,,,204.15,0,1,1,64.6205,17.07,3.80354
CC(=O)c1ccc2ccc3ccccc3c2c1,4.98,,,,,220.09,0,1,1,71.4585,17.07,4.1956
CN(CC(CC[N+]12CCC(C3CCCCC3)(CC1)CC2)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,9.4,,,,,663.23,0,1,8,159.8139,20.31,9.8579
CC(C)(C)OC(=O)N1CC(F)CC1C(=O)O,1.78,,,,,233.11,1,3,1,53.8768,66.84,1.4185
O=c1[nH]c(=O)c2ccccc2o1,1.08,,,,,163.03,1,3,0,43.1047,63.07,0.4813
c1cc2c3c(c1)ccc1cccc(c13)C2,4.92,,,,,190.08,0,0,0,64.26,0,3.8972
CCOC(=O)OC1=C(c2cc(C)ccc2C)C(=O)NC12CCC(OC)CC2,3.58,,,,,373.19,1,5,4,101.0817,73.86,3.64524
CNC(=O)Oc1cc(C)c(SC)c(C)c1,2.92,,,,,225.08,1,3,2,62.7807,38.33,2.74354
CNC(=O)Oc1ccc(N(C)C)c(C)c1,1.9,,,,,208.12,1,3,2,60.5897,41.57,1.77922
CCO[Si](C)(OCC)OCC,2.57,,1.871,4.7603853,,178.1,0,3,6,46.496,27.69,1.6646
CNC(=O)CC(C)=O,-0.947661,,,,,115.06,1,2,2,29.3647,46.17,-0.2885
CC(C)N=c1cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1,7.11,,,,,472.12,1,4,4,138.1357,42.21,7.4898
CN1CCC23c4c5ccc(O)c4OC2C(OC2OC(C(=O)O)C(O)C(O)C2O)C=CC3C1C5,0.26,0.67,,,,461.17,5,9,3,110.76,149.15,-0.8854
Cc1ccc(-c2ncc(Cl)cc2-c2ccc(S(C)(=O)=O)cc2)cn1,2.61,0.081,,,,358.05,0,4,3,95.7608,59.92,4.17592
CSc1ccc2c(c1)C(N1CCN(C)CC1)Cc1ccccc1S2,4.8,,,,,356.14,0,4,2,104.303,6.48,4.4043
NC1=NC(=O)N=CC1F,-1,1,,,0.768716578,129.03,1,2,0,30.4064,67.81,-0.1139
CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21,5.85,0.13,,,0.319808315,463.28,1,5,10,135.4488,67.59,4.8571
CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C.O=C(O)C=CC(=O)O,0.53,,,,,635.18,3,17,15,144.4755,260.04,2.7474
CCOC(=O)CCc1ccccc1,2.73,,,,,178.1,0,2,4,51.396,26.3,2.1823
O=C(CCCCCCCCC#CI)Oc1ccccc1,5.7,,,,,384.06,0,2,9,90.809,26.3,5.1087
CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NCC(=O)O)cc1,2.98,,,,,434.11,3,6,7,108.7515,138.87,2.2533
CCCCCCCCCCN,3.56,,,,,157.18,1,1,8,51.6644,26.02,3.0858
O=C(O)c1ccc(-n2nc(-c3ccccc3O)nc2-c2ccccc2O)cc1,4.13,0.004,,,,373.11,3,6,4,102.5199,108.47,3.7107
CC(C)OC(=O)OCOP(=O)(COC(C)Cn1cnc2c(N)ncnc21)OCOC(=O)OC(C)C,1.25,0.928,,,0.512923898,519.17,1,15,13,120.0639,185.44,3.0356
COP(=O)(CCC(=O)NCO)OC,-0.36,,0.4575,1.16401725,,211.06,2,5,6,46.337,84.86,-0.0716
CN1C(=O)CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc21,2.16,,,,,295.1,0,4,2,83.4544,75.81,2.4086
O=[N+]([O-])c1cc(Cl)c(Cl)c(Cl)c1,3.56,,,,,224.92,0,2,1,48.1264,43.14,3.555
OCCCCCCCl,1.95,,,,,136.07,1,1,5,36.2738,20.23,1.7779
O=C1C2CC3CC1CC(O)(C3)C2,1.15,,,,,166.1,1,2,0,43.5118,37.3,1.1265
Cc1cc2c(cc1C(F)(F)F)N(C(=O)Nc1ccc(Oc3cccnc3C)nc1)CC2,3.87,,,,,428.15,1,4,3,109.5347,67.35,5.49914
NC(=O)c1c(Cl)cccc1Cl,0.77,,,,,188.97,1,1,1,44.9799,43.09,2.0923
CCSC(=O)N(CC(C)C)CC(C)C,4.15,,52.51,133.601193,,217.15,0,2,5,64.777,20.31,3.4735
NC(=O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,2.45,,,,,387.17,1,4,8,107.7634,58.8,2.5489
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)C(C)(C)C,3.86,,,,,494.25,2,6,3,123.5516,100.9,3.4407
CC[N+](CC)(CC)CCOC(=O)C(C1CCCC1)C1CCCC1,5.23,,,,,324.29,0,2,9,95.1154,26.3,4.4027
Cc1ccc(S(=O)(=O)C(I)I)cc1,3.7,,,,,421.83,0,2,2,70.1928,34.14,2.92232
Cc1cc(O)c2c3c4c(cc(O)c13)C(C)(C)C(=O)c1c(O)cc(O)c(c1-4)C2=O,3.12,,,,,376.09,4,6,0,101.5692,115.06,3.65592
CC12CC3CC(C)(C1)CC(N)(C3)C2,3.28,0.55,,,,179.17,1,1,0,54.3244,26.02,2.6941
CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC(C(=O)OC1CC2(O)C(OC(=O)c3ccccc3)C3C4(OC(C)=O)COC4CC(O)C3(C)C(=O)C(OC(C)=O)C(=C1C)C2(C)C)C(NC(=O)c1ccccc1)c1ccccc1,4.22,0.0038,,,,1163.56,3,15,25,319.0133,227.36,10.7645
O=C(Nc1ccc2ccccc2c1)c1ccc(Cl)cc1Cl,3.66091,,,,,315.02,1,1,2,88.3632,29.1,5.3989
CCC(C)(C)C1CCC(OC)CC1,5.39,,,,,184.18,0,1,3,56.827,9.23,3.6278
Nc1nc2c(Cl)cccc2s1,1.77,,,,,183.99,1,3,0,49.0424,38.91,2.5319
O=c1[nH]c2ccc(Cl)cc2o1,1.41,,,,,168.99,1,2,0,41.8447,46,1.7745
CCc1nn(C2CCCCC2)c2cc(C3(C#N)CCC(C(=O)O)CC3)ccc12,2.93,,,,,379.23,1,4,4,108.1178,78.91,5.14008
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2OCC(F)(F)F)n1,1.97,0.00376,0,,,437.06,2,9,7,90.2632,141.63,1.3403
COC(=O)NC(C(=O)NC(Cc1ccccc1)C(O)CN(Cc1ccc(-c2ccccn2)cc1)NC(=O)C(NC(=O)OC)C(C)(C)C)C(C)(C)C,4.21,0.691,,,,704.39,5,9,14,193.8766,171.22,4.2116
CCC(C)(CC)C(=O)O,2.49133,,,,,130.1,1,1,3,36.3248,37.3,1.8973
O=[N+]([O-])c1ccc(Oc2ccc(N=C=S)cc2)cc1,2.87,,,,,272.03,0,5,4,74.2984,64.73,4.1214
CCCCCCCc1ccc(O)cc1,4.03,0.00365,42.5,108.13275,,192.15,1,1,6,60.5698,20.23,3.9051
CCC(=O)OC1C=C2CCC3C(CCC4(C)C(OC(=O)CC)CCC34)C2CC1,5.01,,,,,388.26,0,4,4,107.428,52.6,5.2027
NC1CC1c1ccccc1,1.58,,,,,133.09,1,1,1,41.7754,26.02,1.5012
COC(=O)OCOc1c2n(ccc1=O)N(C1c3ccccc3SCc3c1ccc(F)c3F)C1COCCN1C2=O,3.39,0.057,,,14.63577252,571.12,0,10,4,137.7515,99.54,3.3912
C=C(C)C(=O)OCC(C)(C)COC(=O)C(=C)C,2.79,,,,,240.14,0,4,6,65.327,52.6,2.2512
c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,6.04911,,,,,252.09,0,0,0,87.652,0,5.7372
CCC(=O)NS(=O)(=O)c1ccc(-c2c(-c3ccccc3)noc2C)cc1,3.58,,,,,370.1,1,5,5,97.7315,89.27,3.53192
COc1cc(Cl)ccc1Cl,3.23,,,,,175.98,0,1,1,43.014,9.23,3.002
O=P(O)(O)CP(=O)(O)O,-0.46,,,,,175.96,4,2,2,28.9552,115.06,-0.7007
CC1CCCCC1NC(=O)Nc1ccccc1,3.8,,,,,232.16,2,1,2,70.0164,41.13,3.3868
CN(C)C(=O)Nc1ccc(Oc2ccc(Cl)cc2)cc1,3.7,,,,,290.08,1,2,3,80.6737,41.57,4.2258
Cc1ccccc1CCO,1.97,,,,,136.09,1,1,2,41.9688,20.23,1.52982
CCCCCCCCCC=CCC1CC(=O)OC1=O,3.47,,,,,266.19,0,3,10,75.573,43.37,4.1631
CCCCCCCCCC#N,2.98,,,,,153.15,0,1,7,48.223,23.79,3.65068
Cc1c(C(=O)O)cccc1[N+](=O)[O-],2.15,,,,,181.04,1,3,2,44.7927,80.44,1.60142
Cc1cc(Cl)ccc1N=CN(C)C.Cl,2.97,,,,,232.05,0,1,2,65.276,15.6,3.29162
COC(=O)c1cnc2n1CCc1ccccc1C2=C1CCN(CCc2ccc(OCc3ccc4ccccc4n3)cc2)CC1,7.32,0.001,,,,584.28,0,7,7,171.6295,69.48,6.4934
OCCCS,0.34,,,,,92.03,2,2,2,25.5558,20.23,0.2986
O=C(O)Cc1ccc(Cl)cc1Cl,2.55,,,,,203.97,1,1,2,47.8018,37.3,2.6205
COCc1nnc(-c2ccc[n+]([O-])c2)n1-c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12,1.79,,,,,434.03,2,7,4,105.2354,132.6,1.5507
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1,6.55,,,,,546.22,2,6,12,157.384,101.66,6.61032
CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl,4.8,0.00364,0,,,344.07,0,5,3,86.584,57.26,4.217
C=CC(=O)OCC(Br)CBr,2.03,,,,,269.89,0,2,4,47.665,26.3,1.874
CCC(=O)NCCC1CCc2ccc3c(c21)CCO3,2.99,0.2,,,,259.16,1,2,4,74.6207,38.33,2.5676
CC(=O)C1(O)CCC2C3C=C(Cl)C4=CC(=O)CCC4(C)C3CCC21C,2.99,,,,,362.16,1,3,1,97.0428,54.37,4.1809
CCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,3.73,0.135,,,,402.24,1,5,4,107.9168,80.67,3.7717
N#Cc1ccc2c(c1)CN(S(=O)(=O)c1cccs1)C(Cc1ccccc1)CN2Cc1cnc[nH]1,3.28,0.01,,,,489.13,1,6,6,131.7765,93.09,4.16528
CCn1cc(C(=O)O)c(=O)c2cnc(N3CCCC3)nc21,0.04,,,,,288.12,1,6,3,77.8783,88.32,1.1098
CNC(=O)NC(O)C(Cl)(Cl)Cl,-0.06,,,,,219.96,3,2,1,43.8882,61.36,0.604
CCCCCCC1C(=O)NC(=O)NC1=O,1.32,,,,,212.12,2,3,5,53.9304,75.27,0.939
CCCCC1C(=O)NC(=O)NC1=O,0.77,,,,,184.08,2,3,3,44.6964,75.27,0.1588
Nc1ccc2c(S(=O)(=O)O)cccc2c1S(=O)(=O)O,0.87,,,,,302.99,3,5,2,67.9896,134.76,0.9154
O=C(O)CNc1ccccc1,0.62,,,,,151.06,2,2,3,42.5675,49.33,1.1831
CCCCC(O)C=C(C)C=CC=CC(=O)N1CCCC1=O,2.71,,,,,291.18,1,3,7,83.5228,57.61,2.7452
CCN(CC)CCc1nc(-c2ccccc2)no1,3.03,,,,,245.15,0,4,6,71.226,42.16,2.6209
C=CC(=O)OCCC(C)OC(=O)C=C,1.2732,,,,,198.09,0,4,6,51.524,52.6,1.2234
CC(C)(C)c1cc(O)ccc1O,3.3,,,,,166.1,2,2,0,48.4716,40.46,2.3953
CCCCCC1(O)CCCC1,3.13024,,,,,156.15,1,1,4,47.5598,20.23,2.8718
O=P(O)(O)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0.35,0.042,,,,386.07,2,8,7,81.2091,128.18,0.8528
Oc1ccc(C2(c3ccc(O)cc3)CC3CC2C2CCCC32)cc1,5.79,,,,,320.18,2,2,2,94.0386,40.46,4.84
CC1=CC2C(=O)OC(=O)C2CC1,1.18303,,,,,166.06,0,3,0,41.07,43.37,1.0423
Cc1ccc2c(c1)C(=O)OC2=O,1.15,,,,,162.03,0,3,0,40.925,43.37,1.30562
CC(C)(C)c1ccc(OC2CCCCC2O)cc1,4.89,,,,,248.18,1,2,2,74.0328,29.46,3.6664
CCC[N+](CCC)(CCC)CCC,2.81,,,,,186.22,0,0,8,60.8924,0,3.4432
CNCc1ccc(NC(=O)c2c[nH]c3c2C(=O)CCC3)cc1,2.11,,,,,297.15,3,3,4,85.2201,73.99,2.5054
CC1OC(OC2C(O)C(O)C(O)C(O)C2O)C(N)CC1NC(=N)C(=O)O,-1.75,,,,,379.16,9,10,3,84.1206,218.81,-4.32803
Cc1ccc(C(N)=O)cc1N,0.04,,,,,150.08,2,2,1,44.1093,69.11,0.67612
O=C(O)CN(CCCN(CC(=O)O)CC(=O)O)CC(=O)O,-1.1,,,,,306.11,4,6,12,68.0402,155.68,-1.6811
CC(C)C(=O)Nc1cccc(C(F)(F)F)c1,2.94,,,,,231.09,1,1,2,54.9117,29.1,3.2999
O=C([O-])CN(CCN(CC(=O)[O-])CC(COP(=O)([O-])OC1CCC(c2ccccc2)(c2ccccc2)CC1)N(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3].[Na+].[Na+].[Na+],None,0.15,,,0.254820184,958.1,0,17,23,163.8395,268.96,-14.547
CCS(=O)(=O)CCn1c([N+](=O)[O-])cnc1C,-0.35,0.8,,,,247.06,0,6,5,57.9462,95.1,0.53442
Nc1ccc(N=Nc2ccc(-c3ccc(N=Nc4c(S(=O)(=O)O)cc5cc(S(=O)(=O)O)c(N=Nc6ccccc6)c(O)c5c4N)cc3)cc2)c(N)c1,3.56,,,,,737.15,6,14,9,195.7692,281.19,8.6986
Cc1cccc(C)c1NC(=O)c1ccccc1C(=O)O,3.12,,,,,269.11,2,2,3,77.2705,66.4,3.25394
O=S(=O)(O)c1cc(S(=O)(=O)O)c2c(N=Nc3ccccc3)c(O)ccc2c1,2,,,,,408.01,3,7,4,95.86,153.69,3.4542
C=C1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)CCCC(C)(C)O,8.13,,,,,400.33,2,2,6,122.6486,40.46,6.7339
CC(C)(N)C#N,-0.73,,,,,84.07,1,2,0,23.8794,49.81,0.24728
N#CNC#N,-0.79,,,,,67.02,1,3,0,14.3617,59.61,-0.46184
NC1(c2ccccc2)CCCCC1,2.54,,,,,175.14,1,1,1,55.3924,26.02,2.8047
O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1N=Nc1ccc(S(=O)(=O)O)cc1,0.38,,,,,468,3,9,6,103.374,203.43,1.1197
c1ccc2c(c1)-c1ccc3ccc4cccc5cc-2c1c3c45,6.76,,,,,276.09,0,0,0,94.576,0,6.2314
CC1OCC(=O)C1=O,-0.3,,,,,114.03,0,3,0,25.428,43.37,-0.4567
Clc1cccc(C(Cl)(Cl)Cl)n1,3.41,5.81E-08,238,605.5434,,228.9,0,1,0,48.484,12.89,3.5617
CCCSC(=O)N(CCC)CCC,3.84,0.01906,25.1,63.86193,,203.13,0,2,6,60.3,20.31,3.3716
CCCCOCCOC(=O)COc1ccc(Cl)cc1Cl,3.86,,,,,320.06,0,4,9,78.643,44.76,3.7321
c1ccc2c(c1)c1cccc3ccc4cccc2c4c31,6.43,,,,,252.09,0,0,0,87.652,0,5.7372
CCOC(=O)CNC(C(=O)N1CCC1C(=O)NCc1ccc(C(N)=NO)cc1)C1CCCCC1,-0.51,,,,,473.26,4,7,10,125.9163,146.35,1.0998
CCCCC(CC)COC(=O)COc1cc(Cl)c(Cl)cc1Cl,5.15,,,,,366.06,0,3,9,91.232,35.53,5.7852
COC(=O)COc1ccc(Cl)cc1Cl,3.16,,,,,233.99,0,3,3,53.973,35.53,2.5452
Cc1cccc(C)c1OCC(=O)NC(Cc1ccccc1)C(O)CC(Cc1ccccc1)NC(=O)C(C(C)C)N1CCCNC1=O,4.73,0.02,,,29.03950149,628.36,4,5,15,179.5359,120,4.32814
CCN(CCN)c1cccc(C)c1,1.41,,,,,178.15,1,2,4,58.1204,29.26,1.78002
CC(COC(=O)c1ccccc1)OC(=O)c1ccccc1,3.25,,,,,284.1,0,4,5,78.044,52.6,3.0889
Cn1cncc1C(N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C,5.09,0.006,,,,488.12,1,5,4,138.3644,65.84,5.4964
O=P(OCC(CBr)(CBr)CBr)(OCC(CBr)(CBr)CBr)OCC(CBr)(CBr)CBr,5.53383,,,,,1009.41,0,4,18,156.9075,44.76,8.6576
COC(=O)Nc1ccc(Cl)c(Cl)c1,3.32,,,,,218.99,1,2,1,52.4897,38.33,3.1717
CC(C)N(C(=O)CCl)c1ccccc1,2.18,0.345,69.7,177.33771,,211.08,0,1,3,59.784,20.31,2.6668
NC(=S)c1c(Cl)cccc1Cl,1.84,,,,,204.95,1,1,1,52.3494,26.02,2.6276
COc1c(Cl)ccc(Cl)c1C(=O)O,2.21,0.1802,0.6483,1.64946969,,219.97,1,2,2,49.9733,46.53,2.7002
Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,0.01,0.7,,,2.886983706,259.1,2,4,1,66.8996,92.5,0.0298
Cc1ccc(C(=O)O)o1,1.63,,,,,126.03,1,2,1,30.4043,50.44,1.28622
Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O,-0.16,0.72,,,1.081749497,273.07,2,5,1,67.5261,109.57,-0.33
c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,6.63204,,,,,276.09,0,0,0,96.344,0,6.3282
CCNc1nc(Cl)nc(NC(C)C)n1,2.61,0.1237,6.209,15.7975587,,215.09,2,5,4,57.7594,62.73,1.7771
CCC1OC(=O)C(C)C(=O)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C2N(CCCCn3cnc(-c4cccnc4)c3)C(=O)OC12C,3.69,0.41,,,,811.47,1,14,11,214.2508,171.85,4.9292
CN1C(=O)C(N=NC(N)=S)c2ccccc21,1.15,,,,,234.06,1,3,1,64.2344,71.05,1.3999
CCCCNS(=O)(=O)c1ccc(C)cc1,2.51,,,,,227.1,1,2,5,61.2755,46.17,2.07342
CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-],3.72,0.004802,20.2,51.39486,,346.09,1,7,8,83.919,149.68,1.7768
CCCCCCCCC(C)C=O,4.17392,,,,,170.17,0,1,8,53.221,17.07,3.572
CCCCCCOc1ccc(O)cc1,3.36,0.00077,83.6,212.70348,,194.13,1,2,6,57.7438,29.46,3.3513
N#Cc1c(F)cccc1F,2.3,,,,,139.02,0,1,0,31.073,23.79,1.83648
N#Cc1c(Cl)c(Cl)c(Cl)c(C#N)c1Cl,2.98,0.378,0,,,263.88,0,2,0,55.912,47.58,4.04356
CCCCC(NC(C)=O)C(=O)NC1CC(=O)NCCCCC(C(=O)O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2cnc[nH]2)NC1=O,None,0.79,,,0.735177253,1024.52,13,11,17,272.1786,378.97,-0.649
CC(Cc1ccccc1)NCCn1cnc2c1c(=O)n(C)c(=O)n2C,2.4,,,,,341.19,1,7,6,97.8257,73.85,0.6545
Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(O)C4)c(Cl)c32)c(F)cc1F,0.13,0.16,,,5.693830191,440.05,3,7,3,101.8155,121.68,1.9177
CCCCCCCCCCCCCCN(CCO)CCO,5.36,,,,,301.3,2,3,17,91.6896,43.7,3.9741
OCCSSCCO,0.9,,,,,154.01,2,4,5,39.0876,40.46,0.3524
O.O.O.O.O=C([O-])c1ccccc1[O-].O=C([O-])c1ccccc1[O-].[Mg+2],2.53,,,,,368.06,0,6,2,80.6462,252.38,-5.4322
NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21,2.73,0.0607,7.06,17.962758,,465.16,1,7,6,129.3374,84.46,2.6003
CN(N=O)C(=O)NC1C(O)OC(CO)C(O)C1O,-1.45,,,,,265.09,5,8,3,55.8569,151.92,-2.8909
N=C(N)NCCCCC1NC(=O)CCSSCC(C(N)=O)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CC(=O)O)NC(=O)CNC1=O,0.99,0.75,,,,831.32,11,11,10,212.2182,323.89,-1.84473
NC(=O)C1CSSCCC(=O)NC(CCCCN=C(N)N)C(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)N2CCCC2C(=O)N1,-1.84,0.75,,,0.444046616,831.32,10,11,10,212.9782,326.39,-2.0544
CCOP(=S)(OCC)Oc1cc(-c2ccccc2)on1,3.73,,,,,313.05,0,6,7,80.104,53.72,4.0179
N#Cc1ccccc1N,1.4,,,,,118.05,1,2,0,35.5694,49.81,1.14048
O=C(Cl)Oc1ccccc1,2.32,,,,,156,0,2,1,38.319,26.3,2.4242
CCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl,4.08,0.769,375,954.1125,,408.05,0,6,5,86.669,70.42,3.29412
O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl,2.96,0.03201,17.28,43.965504,,342.03,1,2,3,94.0882,41.99,5.3077
CC(C)SCc1ccco1,3.96,,,,,156.06,0,2,3,45.139,13.14,2.9212
CCOC(=O)CC(C(C)=O)C(C)=O,0.79,,,,,186.09,0,4,5,46.102,60.44,0.7338
CCCCCCC=CC=O,3.1,,,,,140.12,0,1,6,43.963,17.07,2.7119
CNC(=O)OCc1cccc(COC(=O)NC)n1,0.24,,,,,253.11,2,5,4,62.7264,89.55,0.7936
C=CC(=C)CCC=C(C)CCC=C(C)C,6.55,,,,,204.19,0,0,7,70.993,0,5.2015
Cc1cc(C)c(O)c(C(C)(C)C)c1,4.07,,,,,178.14,1,1,0,56.2808,20.23,3.30654
Cc1ccccc1OCC(=O)O,1.98,,,,,166.06,1,2,3,44.3098,46.53,1.45842
COc1ccc(Cl)cc1C1(F)C(=O)Nc2cc(C(F)(F)F)ccc21,4.15,0.0038,,,4977.493075,359.03,1,2,2,79.9657,38.33,4.5326
C[SiH](O[Si](C)(C)C)O[Si](C)(C)C,6.27,,,,,222.09,0,2,4,61.875,18.46,2.5397
O=C(O)Cc1cccc(-c2cc(CCCCCCc3ccc(OC4OC(CO)C(O)C(O)C4O)c(-c4cccc(CC(=O)O)c4)c3)ccc2OC2OC(CO)C(O)C(O)C2O)c1,2.13,,,,,862.34,10,14,19,221.102,273.36,1.9778
O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(OC(F)(F)F)cc1)C2,2.67,0.240333333,,,3.088342715,359.07,0,7,5,76.0784,88.65,2.6677
CCC(CC)OC1C=C(C(=O)O)CC(N)C1NC(C)=O,-1.78,0.97,,,,284.17,3,4,6,75.1589,101.65,0.8069
N#CC(=C1SCC(c2ccc(Cl)cc2Cl)S1)n1ccnc1,3.41,0.01,,,,352.96,0,5,2,90.308,41.61,5.06088
O=[N+]([O-])c1c(Cl)cc(Cl)cc1Cl,3.69,,,,,224.92,0,2,1,48.1264,43.14,3.555
CCOCN(C(=O)CS(=O)(=O)O)c1c(C)cccc1CC,2.4,,,,,315.11,1,4,7,80.9516,83.91,1.77222
CC(=O)Nc1ccc(CC(=O)O)cc1,1.11,,,,,193.07,2,2,3,52.0855,66.4,1.2721
COc1cc(C)nc(-n2nc(C)cc2OC)n1,1.26,,,,,234.11,0,6,3,61.732,62.06,1.29634
CNC(=O)N(C)c1nc2ccccc2s1,2.64,,,,,221.06,1,3,1,62.4787,45.23,2.0719
CNC1(c2ccccc2Cl)CCCCC1=O.Cl,-0.23114,,,,,273.07,1,2,2,72.9127,29.1,3.3196
CCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCC,7.45,,,,,677.5,0,8,34,185.4049,111.19,9.0514
CC(C)Cc1nccs1,2.48,,,,,141.06,0,2,2,40.656,12.89,2.3416
O=C(NC(Cc1ccccc1)C(O)C(=O)N1CC(O)C(O)C1)c1cc2cc(Cl)ccc2[nH]1,0.42,0.0234,2.09,5.317587,,457.14,5,5,6,119.3093,125.89,1.0873
CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],5.29,,17.34,44.118162,,335.11,0,5,7,77.5478,89.52,4.1482
COC(=O)c1c(Cl)c(Cl)c(C(=O)OC)c(Cl)c1Cl,4.28,0.01666,38.62,98.260866,,329.9,0,4,2,69.161,52.6,3.8734
COC(=O)C(N)CS,-0.36,,,,,135.04,2,4,2,33.8444,52.32,-0.5835
CCOc1ccc2c(c1)C1(CCC(OCCN3CCOCC3)CC1)C(=O)N2S(=O)(=O)c1ccc(C(=O)NC(C)(C)C)cc1OC,3.72,0.1,,,,643.29,1,9,10,169.641,123.71,3.8869
CC(C)(C)NCC(O)c1ccc(O)c(CO)c1,1,0.92,0,,4.723837209,239.15,4,4,4,66.7451,72.72,1.306
COc1cc(CC2NCCc3cc(O)c(O)cc32)cc(OC)c1OC,1.24,,,,,345.16,3,6,5,94.0213,80.18,2.5531
CCC1(O)CC2CN(CCc3c([nH]c4ccccc34)C(C(=O)OC)(c3cc4c(cc3OC)N(C)C3C(O)(C(=O)OC)C(OC(C)=O)C5(CC)C=CCN6CCC43C65)C2)C1.O=S(=O)(O)O,3.95,,,,,908.39,5,14,7,234.6057,228.7,3.3381
CCCCCCC(CCC)C(=O)O,3.88,,,,,186.16,1,1,8,54.7928,37.3,3.4577
C=CC(=O)NCOCCCC,0.51,,,,,157.11,1,2,6,44.0667,38.33,1.0628
O=C(O)CCCCCCCCCC(=O)O,2.74,,,,,216.14,2,2,10,56.8246,74.6,2.6665
CCCCCCCCCCOc1cc2c(O)c(C(=O)OCC)cnc2cc1OCC,4.67,,,,,417.25,1,6,14,118.6383,77.88,6.0353
COc1ccc(C=CC(=O)c2ccc(OC)cc2OC)cc1,3.44,,,,,298.12,0,4,6,85.9045,44.76,3.6085
O=C(O)c1snc(Cl)c1Cl,2.23,,,,,196.91,1,3,1,39.0933,50.19,2.1481
C=CC(C)CCCC(C)(C)O,3.06,,,,,156.15,1,1,5,49.5098,20.23,2.7497
CCC(C)CCCC(C)(C)O,3.62,,,,,158.17,1,1,5,49.6038,20.23,2.9737
CCC(C)(O)CCC=C(C)C,3.08,,,,,156.15,1,1,4,49.5798,20.23,2.8938
C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,5.26,0.007,,,,585.31,2,10,12,171.4239,113.85,5.075
CC(=O)c1ccc2c(c1)C(NC(=O)c1ccc(F)cc1)C(O)C(C)(C)O2,3.2,0.187,0,,,357.14,2,4,3,93.7675,75.63,3.0313
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1,2.86,0.089,,,50.07684426,446.15,1,7,8,118.1537,68.74,4.2756
CCCCCCC1CCOC1=O,3.26,,,,,170.13,0,2,5,47.825,26.3,2.5199
CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1,6.39,1.37E-08,807,2053.2501,,326.19,1,3,10,96.8523,46.53,5.3625
O=C1NCN(c2ccccc2)C12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2,5.86,,,,,475.24,1,3,7,134.2127,35.58,5.3054
Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2,2.55,,,,,454.01,1,8,6,106.714,107.73,3.96124
COC(C(=O)C(O)C(C)O)C1Cc2cc3cc(OC4CC(OC5CC(O)C(O)C(C)O5)C(O)C(C)O4)c(C)c(O)c3c(O)c2C(=O)C1OC1CC(OC2CC(OC3CC(C)(O)C(O)C(C)O3)C(O)C(C)O2)C(O)C(C)O1,0.43,,,,,1084.47,11,24,15,258.5753,358.2,-0.24928
O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1,4.64,,,,,282.98,0,3,3,69.6324,52.37,4.6939
CCCCC(CC)COC(=O)c1cc(Br)c(Br)c(Br)c1Br,6.18942,,,,,545.8,0,2,7,100.8305,26.3,7.1098
CC12C=CCC1C1CCC3CC(=O)CCC3(C)C1CC2,5.03,,,,,272.21,0,1,0,81.257,17.07,4.7643
C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,2.92,0.07,7.41,18.853263,,393.17,1,7,10,111.9397,74.73,3.4051
C=C(C)CNCC,1.1,,,,,99.1,1,1,3,33.3577,12.03,1.172
N=C1CCCN1Cc1[nH]c(=O)[nH]c(=O)c1Cl,1.11,0.92,,,,242.06,3,3,2,60.0641,92.81,0.28967
COC1C(=O)C2(C)C(OC)CC3OCC3(OC(C)=O)C2C(OC(=O)c2ccccc2)C2(O)CC(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c3ccccc3)C(C)=C1C2(C)C,2.72,0.24,,,50.38064372,835.38,3,14,10,213.1848,202.45,4.5678
FC(COc1ccc2c(c1)[nH]c1ccccc12)=C1CN2CCC1CC2,4.33,,,,,336.16,1,2,3,98.5977,28.26,4.6491
CCCCC(CC)C(=O)OCCOCCOCCOCCOC(=O)C(CC)CCCC,3.47,,,,,446.32,0,7,22,120.987,80.29,4.5554
CCCCCCCCCCCCCCC(Br)C(=O)O,7.27,,,,,334.15,1,1,14,86.0458,37.3,5.9257
Cc1cn2nc(-c3cc(=O)n4cc(N5CCNC6(CC6)C5)ccc4n3)cc(C)c2n1,1.96,0.11,,,,401.2,1,8,2,115.0977,79.83,1.96324
COc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,5.45,,,,,277.86,0,1,1,58.044,9.23,4.9622
CSc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,5.3,,,,,293.84,0,1,1,63.273,0,5.6755
Cc1cccc(N)n1,0.61,,,,,108.07,1,2,0,33.3864,38.91,0.97222
CCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1,0.3,,,,,325,3,5,2,70.8484,118.36,0.4273
NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0.93,,,,,387.01,3,5,3,90.7034,118.36,1.26
O=C(NC1CCN(CCCCC2(C(=O)NCC(F)(F)F)c3ccccc3-c3ccccc32)CC1)c1ccccc1-c1ccc(C(F)(F)F)cc1,6.04,0.002,,,,693.28,2,3,10,179.3819,61.44,8.3821
O=C1OC(=O)c2cc(Oc3ccc4c(c3)C(=O)OC4=O)ccc21,1.13,,,,,310.01,0,7,2,72.45,95.97,2.1001
Cc1ccc(C(C)(C)c2ccc(C)cc2)cc1,5.25,,,,,224.16,0,0,2,74.486,0,4.62934
CCCC(=O)C(=O)O,0.11,,,,,116.05,1,2,3,27.5508,54.37,0.4402
COP(=S)(OC)Oc1cc(Cl)c(I)cc1Cl,5.51,,,,,411.84,0,4,4,78.11,27.69,4.4941
Nc1c(Br)cc([N+](=O)[O-])cc1[N+](=O)[O-],1.81,,,,,260.94,1,5,2,51.8632,112.3,1.8477
O=C1OC(CCN2CCCCC2)OC1(c1ccccc1)c1ccccc1,3.05,,,,,351.18,0,4,5,99.537,38.77,3.7057
Cc1onc(-c2ccccc2)c1-c1ccc(S(N)(=O)=O)cc1,3.32,0.02,,,26.64010378,314.07,1,4,3,83.4852,86.19,2.96442
CN(C)C(=O)NC1(c2ccccc2)CCN(CCC2(c3ccc(F)c(F)c3)CN(C(=O)c3ccccc3)CCO2)CC1,4.26,,,,,576.29,1,4,7,156.9632,65.12,4.9853
CC(C)(C)[Si](C)(C)Cl,4.15763,,,,,150.06,0,0,0,43.05,0,3.2304
COc1nn(C(=O)NS(=O)(=O)c2ccccc2OC(F)(F)F)c(=O)n1C,2.34,,,,,396.04,1,9,4,78.2605,121.52,0.4356
CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C,1.35,0.00891,0.91,2.315313,,398.09,1,10,6,92.151,138.59,0.1038
CC(C)(C)c1ccc(CCC=O)cc1,4.03,,,,,190.14,0,1,3,59.527,17.07,3.1156
O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1,1.87,0.48,,,0.988220993,315,1,3,1,77.5147,54.35,2.6336
CCC(C(=O)OCCOCCN(CC)CC)c1ccccc1,3.57,,,,,307.21,0,4,11,89.04,38.77,3.0818
CCC(CC)COC(=O)C(C)NP(=O)(OCC1OC(C#N)(c2ccc3c(N)ncnn23)C(O)C1O)Oc1ccccc1,2.01,0.092,,,,602.23,4,13,13,149.8342,203.55,2.31218
CCCCO[PH](=O)OCCCC,1.43,,,,,194.11,0,3,8,50.7215,35.53,3.0095
Oc1ccc2c(c1)CCC(c1ccccc1)C2c1ccc(OCCN2CCCC2)cc1,5.97,0.01,,,59.0459298,413.24,1,3,6,125.0648,32.7,5.7287
N#Cc1cccc(C(NCC2CC2)c2ccc(F)c(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CN)c3)c2)c1,5.58,0.01,,,,562.21,3,6,9,144.5373,108.76,5.70188
C1CCC2(CCCCO2)OC1,2.14,,,,,156.12,0,2,0,42.337,18.46,2.0837
CCCCCCCCc1ccc(O)cc1,5.19,,15.65,39.818295,,206.17,1,1,7,65.1868,20.23,4.2952
O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1,5.19,,,,,329.03,1,3,4,89.3358,50.19,4.7576
c1ccc(-c2nnn[nH]2)cc1,1.65,,,,,146.06,1,3,1,39.6137,54.46,0.8667
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCO,3.95,0.0085,,,543.592437,605.18,3,13,12,153.218,200.11,3.2099
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C)cn2)nc(-c2ccnc(-c3nn[nH]n3)c2)nc1OCCO,3.58,0.02,,,,577.15,3,13,11,143.866,200.11,2.39492
C=C(C)C1CC=C(C=O)CC1,3.13,,,,,150.1,0,1,2,46.302,17.07,2.4879
Cc1nc(C2CCCCC2)c(-c2ccc(S(N)(=O)=O)c(F)c2)o1,3.22,,,,,338.11,1,4,3,83.8332,86.19,3.48422
CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3,5.39,0.015,4.65,11.830995,,534.26,0,6,4,154.9875,71.7,5.96924
O=P(O)(O)C(O)(Cc1cnc2ccccn12)P(=O)(O)O,-0.64,,,,,322.01,5,5,4,67.934,152.59,-0.1217
CCO[Si](CC(C)C)(OCC)OCC,2.95,,,,,220.15,0,3,8,60.277,27.69,2.6908
O=C(O)Cc1csc(-c2ccc(Cl)cc2)n1,3.26,,,,,253,1,3,3,63.8998,50.19,3.0906
COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1,1.65,0.7,,,,367.17,2,5,6,98.4846,76.82,2.0878
NC(=O)N(O)C1C=CC(Oc2cccc(Oc3ccc(F)cc3)c2)C1,3.14,,,,,344.12,2,4,5,88.0859,85.02,3.4638
CCOC(=O)NCCC[Si](OCC)(OCC)OCC,3.02,,,,,293.17,1,5,11,75.0807,66.02,2.171
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,1.93,0.17,7.658,19.4842494,,384.2,4,6,9,105.0095,124.44,0.3606
CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1,3.75,,209,531.7587,,318.15,2,5,0,86.3921,83.83,3.5796
CCCCNC(=O)NCCCC,1.78,,,,,172.16,2,1,6,51.2174,41.13,1.8858
CCCCCC=CCC=CCC=CCC=CCCCC(=O)NCC(=O)O,5.01,,,,,361.26,2,2,16,109.0495,66.4,5.3329
FC(F)(F)c1ccc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nc1,4.79584,,,,,488.97,0,4,9,106.592,40.58,6.9529
OC(Cc1ccccc1Cl)(Cn1nc[nH]c1=S)C1(Cl)CC1,2.12,,,,,343.03,2,4,5,85.3355,53.84,3.33929
CS(=O)(=O)N(CCO)c1c(Cl)c(Cl)cc2[nH]c(=O)c(=O)[nH]c12,0.71,0.13,,,22.566719,366.98,3,5,4,84.485,123.33,0.2815
CCC[Si](OC(C)=O)(OC(C)=O)OC(C)=O,1.169,,,,,248.07,0,6,5,56.15,78.9,1.0246
CCCCCCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,475.1,0,5,9,92.2926,91.19,3.7324
O=C(O)Cc1ccc(OCCNCC(O)c2ccccc2)cc1,2.03,,,,,315.15,3,4,9,87.5483,78.79,2.0157
NC(=O)OCC(N)Cc1ccccc1,0.86,0.8365,,,0.130430334,194.11,2,3,4,53.6568,78.34,0.6517
NC(CC(=O)O)C(=O)O,-3.89,,,,,133.04,3,3,3,27.864,100.62,-1.127
C=COCCCCO,1.33,,,,,116.08,1,2,5,32.4688,29.46,0.919
C=CC(=O)OCCOCCOCCOCCOC(=O)C=C,1.26,,,,,302.14,0,7,14,74.769,80.29,0.4946
N#Cc1nc(Cl)c(Cl)c(Cl)c1Cl,3.36,,,,,239.88,0,2,0,48.992,36.68,3.56688
O=C(O)CCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1,4.12,,,,,364.16,1,1,8,112.8968,37.3,3.9677
CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21,2.12,1.77E-06,26,66.1518,,290.14,2,5,4,79.4654,85.25,2.5724
O=C1c2ccccc2C(=O)N1SC1CCCCC1,3.66,,,,,261.08,0,3,2,71.406,37.38,3.2635
OP(O)c1ccccc1,0.67,,,,,142.02,2,2,1,37.4336,40.46,0.6084
CCn1ccc(NS(=O)(=O)c2ccc(N)cc2)nc1=O,1.37,,,,,294.08,2,6,4,75.8339,107.08,0.6462
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1,3.79,,,,,329.04,1,2,3,89.2418,33.12,4.6726
C#CCN(C)CCCOc1ccc(Cl)cc1Cl,3.34,,,,,271.05,0,2,6,72.904,12.47,3.3273
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)=O)CCC32)C1,4.4,,,,,358.25,0,3,2,101.428,43.37,5.0861
CCC(C)C(C(=O)O)n1sc2ccccc2c1=O,2.96,,,,,265.08,1,4,4,72.2128,59.3,2.7348
OCc1ccc(Cl)cc1Cl,2.45,,,,,175.98,1,1,1,42.3848,20.23,2.4857
S=c1[nH]c(=S)[nH]c(=S)[nH]1,-0.58,,,,,176.95,3,3,0,41.9961,47.37,1.85937
CCN(CC)c1ccc(C=O)c(O)c1,2.04,,,,,193.11,1,3,4,57.0553,40.54,2.0509
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O,2.38,,,,,262.05,2,3,3,70.668,62.22,3.48522
N#CCCCC(C#N)CCC#N,0.32,,,,,161.1,0,3,5,43.414,71.37,2.12384
NC1C(O)OC(CO)C(O)C1O,-2.3,,,,,179.08,5,6,1,37.9546,116.17,-3.255
COC(c1ccccc1)(c1ccccc1)C(Oc1nc(C)cc(C)n1)C(=O)O,0.54,0.01,,,19.35683912,378.16,1,5,7,104.2308,81.54,3.51564
O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl,3.61,,,,,224.92,0,2,1,48.1264,43.14,3.555
O=C(Oc1ccccc1)c1ccc(O)cc1,3.29,0.045,865,2200.8195,,214.06,1,3,2,59.5073,46.53,2.6114
CCC(C)OC(=O)c1ccc(O)cc1,3.01,,,,,194.09,1,3,3,53.2753,46.53,2.3475
COc1cc(C(=S)N2CCOCC2)ccc1O,1.01,,,,,253.08,1,4,2,68.7508,41.93,1.4085
CN1CC(CNC(=O)OCc2ccccc2)CC2c3cccc4c3c(cn4C)CC21,2.76,,,,,403.23,1,4,4,118.5187,46.5,4.0647
NNc1nnc(Cc2ccncc2)c2ccccc12,2.29,,,,,251.12,2,5,3,74.3911,76.72,1.9012
c1ccc(OCc2ccc(CCCN3CCOCC3)cc2)cc1,3.68,,,,,311.19,0,3,7,92.796,21.7,3.5304
OCC(O)CN1CCN(c2ccccc2)CC1,1.47,,,,,236.15,2,4,4,68.1876,46.94,0.1618
CC[Si](OC(C)=O)(OC(C)=O)OC(C)=O,1.14,,,,,234.06,0,6,4,51.533,78.9,0.6345
CCCCCC1Nc2cc(C(F)(F)F)c(S(N)(=O)=O)cc2S(=O)(=O)N1,2.66,,,,,401.07,3,5,5,84.6914,118.36,1.963
Cc1cc(-n2cccc2)c(S(C)(=O)=O)cc1C(=O)NC(=N)N,-0.24,,,,,320.09,3,5,3,82.9961,118.04,0.81249
O=C1Cc2cc(Cl)ccc2N1,2.14,,,,,167.01,1,1,0,43.7857,29.1,1.8346
Cc1ccc(-c2ccc(C)cn2)nc1,2.98,0.082,,,,184.1,0,2,1,56.942,25.78,2.76044
CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c2cc(Cl)ccc21,3.44,,,,,387.15,0,3,6,108.499,35.91,4.0049
CC(C)Nc1nc2cc(Cl)c(Cl)cc2n1C1OC(CO)C(O)C1O,1.84,0.02,,,12.18003032,375.08,4,7,4,91.5211,99.77,1.7749
CO[Si](CCCNCCN)(OC)OC,0.93,,,,,222.14,2,5,9,58.1291,65.74,-0.1971
CC1OC(OC2CCC3(C)C(CCC4C3CC(O)C3(C)C(C5=CC(=O)OC5)CCC43O)C2)CC(O)C1OC1CC(O)C(OC2CC(O)C(OC3OC(CO)C(O)C(O)C3O)C(C)O2)C(C)O1,-0.29,,,,,942.48,9,19,10,225.2442,282.21,0.0423
N=C(N)S(=O)O,-0.51,,,,,108,3,2,0,22.6853,87.17,-0.89843
CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CC(O)C5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,0.07,,,,,984.49,8,20,11,234.7914,288.28,0.6131
CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(O)CC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,0,,,,,984.49,8,20,11,234.7914,288.28,0.6131
CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)CCC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,1.23,,,,,968.5,7,19,11,233.4016,268.05,1.6423
O=C1c2ccccc2C(=O)N1CCl,1.09,,,,,195.01,0,2,1,47.662,37.38,1.4789
CCC(c1cccc(O)c1)C(C)CN(C)C,2.87,0.8,,,,221.18,1,2,5,68.8568,23.47,3.0835
CC(C)(COCC1CO1)COCC1CO1,0.96,,,,,216.14,0,4,8,54.899,43.52,0.8434
COCC(NC(C)=O)C(=O)NCc1ccccc1,0.46,0.85,,,,250.13,2,3,6,67.7694,67.43,0.4539
CCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,6.89,,,,,262.23,1,1,2,84.2128,20.23,5.5007
Cc1ccc(NC(=O)N(C)C)cc1NC(=O)N(C)C,1.45,,,,,264.16,2,2,2,76.5904,64.68,2.18202
CC(C)N=NC(N)=S,-0.3,,,,,131.05,1,2,1,36.7774,50.74,1.0906
COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC,3.51,,,,,315.08,1,5,4,87.3767,56.27,4.044
CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C,4.19,,7.464,18.9906552,,326.24,1,3,6,102.4307,34.15,6.0165
COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC,3.8,,,,,379.23,1,4,6,114.9387,40.73,3.85822
COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1,3.99,0.001584,53.93,137.214099,,387.1,0,6,6,101.241,65.82,4.2389
CCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,405.03,0,5,3,69.3276,91.19,1.70022
CCCCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,419.04,0,5,5,73.8246,91.19,2.172
CCn1cc[n+](C)c1.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,391.01,0,5,3,64.5906,91.19,1.3918
CC(C)C1(NC(=O)C2CC3c4cccc5[nH]cc(c45)CC3N(C)C2)OC2(O)C3CCCN3C(=O)C(Cc3ccccc3)N2C1=O,3.02,0.32,,,,611.31,3,6,5,166.5302,118.21,2.7172
COc1ccc2nc(N)sc2c1,2.2,,,,,180.04,1,4,1,50.5844,48.14,1.8871
CON(C)C(=O)Nc1ccc(Cl)cc1,2.3,0.205,0,,,214.05,1,2,2,55.2427,41.57,2.3651
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC8C(CO)OC(OC9C(CO)OC(OC1C(O)C2O)C(O)C9O)C(O)C8O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,-10.99,,,,,1296.42,24,40,8,261.0672,633.2,-17.4064
C=Cc1ccc(C(C)(C)C)cc1,4.07,,,,,160.13,0,0,1,55.233,0,3.6271
Clc1cc2c(cc1Cl)Oc1cc(Cl)c(Cl)cc1O2,6.61,,,,,319.9,0,2,0,73.072,18.46,6.1982
C=CCc1ccccc1O,2.39,,,,,134.07,1,1,2,42.0078,20.23,2.1207
CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,6.17,,,,,602.21,1,6,11,151.1295,102.43,6.6987
Nc1nc2ccc(OC(F)(F)F)cc2s1,2.01,0.04,,,,234.01,1,4,1,50.7154,48.14,2.7771
Cc1ccc(C(C)c2ccc(C)c(C)c2)cc1C,5.83,,,,,238.17,0,0,2,79.349,0,5.07208
N#Cc1cc([N+](=O)[O-])ccc1N,0.59,,,,,163.04,1,4,1,42.2238,92.95,1.04868
Nc1c(Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O,3.6,,,,,331.08,2,5,2,92.3422,89.62,3.5421
Cc1oc2c(NC(=O)c3c(Cl)cccc3Cl)cccc2c1C(C)(C)O,4.41,,,,,377.06,2,3,3,100.611,62.47,5.52772
Cc1ccc2c(c1)C1CN(C)CCC1N2,3.31,,,,,202.15,1,2,0,63.4447,15.27,2.20822
CC1CCC2(NC1)OC1CC3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(O)C7O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,-0.68,,,,,1033.55,13,22,11,244.3023,337.86,-2.6973
CN(C)CCC#N,-0.09,,,,,98.08,0,2,2,28.784,27.03,0.46168
ICCc1ccccc1,3.44,,,,,231.97,0,0,2,49.033,0,2.6641
CCC=C1OC(=O)c2ccccc21,1.68,,,,,174.07,0,2,1,50.1255,26.3,2.6079
CCCCNc1ccc(NCCCC)c2c1C(=O)c1ccccc1C2=O,3.9,,,,,350.2,2,4,8,106.5444,58.2,4.886
C=COCC1CCC(COC=C)CC1,4.65,,,,,196.15,0,2,6,57.746,18.46,3.113
COP(N)(=S)OC,0.15,,,,,141,1,3,2,32.4904,44.48,0.4624
COC(=O)CCCCCCCC(=O)OC,2.06,,,,,216.14,0,4,8,56.351,52.6,2.0631
CCCCNC(C)(C)[PH](=O)O,1.02,,,,,179.11,2,2,5,48.21,49.33,1.5792
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1,0.75,0.0649,0,,,452.11,3,9,8,108.6224,168.92,0.2743
COC(=O)C(Br)CBr,2.06,,,,,243.87,0,2,2,38.525,26.3,1.3178
CNc1c2c(nn1C)CCCC2,1.71,,,,,165.13,1,3,1,49.3967,29.85,1.3406
CC(C)(C)C1CCCCC1=O,3.19,,,,,154.14,0,1,0,46.42,17.07,2.7918
CC(=O)CCC1=C(C)CCCC1(C)C,4.27,,,,,194.17,0,1,3,60.247,17.07,3.8822
CC(Cc1ccccc1)N(C)C,3.17,,,,,163.14,0,1,3,53.295,3.24,2.1792
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1,2.1,,50.12,127.520316,,394.15,1,6,8,107.8959,100.62,2.4718
CC(OC1OCCN(Cc2nn(P(=O)(O)O)c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,,0.02,,,,614.12,3,7,7,125.5268,129.91,4.3663
c1cc(CCCc2ccncc2)ccn1,2.78,,,,,198.12,0,2,4,60.499,25.78,2.6519
OC1CCCCCCCCCCC1,4.53,,,,,184.18,1,1,0,56.7938,20.23,3.652
CC(Cc1ccccc1)NCCCCl,2.88,,,,,211.11,1,1,6,62.9477,12.03,2.8361
C#CC1(O)CCC2C3CCC4=Cc5oncc5CC4(C)C3CCC21C,3.93,,,,,337.2,1,3,0,96.3528,46.26,4.221
N#CCCN(CCO)CCO,-0.75,,,,,158.11,2,4,6,40.8416,67.49,-0.81332
C=C[Si](C)(C)Cl,2.84,,,,,120.02,0,0,1,33.532,0,2.1555
COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OC)c3c[n+]1CC2,2.91,,,,,352.15,0,4,4,99.491,40.8,3.3848
Oc1ccc2c(c1)OCC(N1CCC(O)(c3ccc(F)cc3)CC1)C2O,1.9,,,,,359.15,3,5,2,93.4534,73.16,2.3093
COc1cc(OC)nc(OC(C(=O)O)C(OC)(c2ccccc2)c2ccccc2)n1,1.16,,,,,410.15,1,7,9,107.8608,100,2.916
O=C(O)CCCc1ccccc1,2.42,,,,,164.08,1,1,4,47.0158,37.3,2.0939
CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2c2ccc3c(c2)OCO3)C1=O,2.12,0.06,,,4.207470135,389.14,1,4,1,104.6817,74.87,2.2113
ClC1=C(Cl)C2(Cl)C(CBr)CC1(Cl)C2(Cl)Cl,5.9,,,,,389.77,0,0,1,72.238,0,5.2331
CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC,3.07,,,,,508.47,10,4,19,154.269,167.58,4.25628
CC(C)CCCCCCCC(=O)NC1C(Oc2c3cc4cc2Oc2ccc(cc2Cl)C(O)C2NC(=O)C(NC(=O)C4NC(=O)C4NC(=O)C(Cc5ccc(cc5)O3)NC(=O)C(N(C)C)c3ccc(O)c(c3)Oc3cc(O)c(Cl)c4c3)c3ccc(O)c(c3)-c3c(OC4OC(CO)C(O)C(O)C4O)cc(O)cc3C(C(=O)NCCCN(C)C)NC2=O)OC(C(=O)O)C(O)C1O,,0.07,,,0.060622506,1814.61,20,29,21,452.0792,563.72,4.1201
CNC1C(=O)NC2Cc3ccc(cc3)Oc3cc4cc(c3OC3OC(C(=O)O)C(O)C(O)C3NC(=O)CCCCCCCCC(C)C)Oc3ccc(cc3Cl)C(O)C3NC(=O)C(NC(=O)C4NC(=O)C(NC2=O)c2cc(cc(O)c2Cl)Oc2cc1ccc2O)c1ccc(O)c(c1)-c1c(OC2OC(CO)C(O)C(O)C2O)cc(O)cc1C(C(=O)NCCCN(C)C)NC3=O,,0.02,,,,1814.61,21,29,22,452.0689,572.51,4.168
Clc1ccc2cc3ccccc3cc2c1,5.18,,,,,212.04,0,0,0,66.464,0,4.6464
CC(C)COC(=O)COc1ccc(Cl)cc1Cl,3.97,,,,,276.03,0,3,5,67.754,35.53,3.5714
CCC(C(C)O)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(Cn6cncn6)(c6ccc(F)cc6F)C5)cc4)CC3)cc2)c1=O,5.36,0.013,,,209.3192574,700.33,1,12,12,187.3128,115.7,4.5732
CCc1cccc(C)c1N(C(=O)CS(=O)(=O)O)C(C)COC,1.87,,,,,329.13,1,4,7,85.7966,83.91,1.81312
CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(OC3CC(C)(N)C(O)C(C)O3)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(NCc3ccc(-c4ccc(Cl)cc4)cc3)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O,4.1,0.13,,,0.231258461,1790.56,20,28,19,445.2494,560.98,4.4952
CCOP(=O)(Sc1ccccc1)Sc1ccccc1,3.48,,,,,310.03,0,4,6,83.8305,26.3,5.7156
CC(=O)C1(O)Cc2c(O)c3c(c(O)c2C(OC2CC(N4CC4)C(OS(C)(=O)=O)C(C)O2)C1)C(=O)c1ccccc1C3=O,,0.006,,,,601.16,3,12,6,144.8862,176.74,1.3611
CC=CC=CCO,1.36,,,,,98.07,1,1,2,31.0398,20.23,1.111
CC(C)(CO)C(O)C(=O)NCCCC(=O)O,-1.38,,,,,233.13,4,4,7,56.7531,106.86,-0.6532
CC(OC1OCCN(Cc2nc(=O)[nH][nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.22,0.05,,,7.957028405,534.15,2,5,6,114.4454,83.24,4.9521
O=C(NNCNNC(=O)c1ccncc1)c1ccncc1,1.25,,,,,286.12,4,6,6,74.5448,108.04,-0.3969
CC1NCCOC1c1ccccc1,1.58,,,,,177.12,1,2,1,52.5997,21.26,1.736
CN(C)CCOCCO,-0.02,,,,,133.11,1,3,5,36.4588,32.7,-0.4431
CCS(=O)(=O)CCSP(=O)(OC)OC,0.88,,,,,262.01,0,6,7,58.4103,69.67,1.5552
Cn1cc(-c2cc3c(N4CCN(c5ncc(C(C)(N)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1,3.26,0.012,,,173.1863508,498.24,1,10,5,138.6884,106.29,2.6077
Cc1ccccc1-c1cc(N2CC[N+](C)(COP(=O)([O-])O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,0.8,0.01,,,,688.22,1,6,8,161.2007,106.03,5.73662
Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,4.66,,6,15.2658,,515.23,1,6,5,152.6057,72.16,4.9323
O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O,-0.38,,,,,234.04,4,4,7,46.7572,149.2,-0.6626
CCOc1ccc(NC(C)=O)cc1N,1.68,,,,,194.11,2,3,3,56.3271,64.35,1.6259
Cc1nccn1CCC(C(N)=O)(c1ccccc1)c1ccccc1,2.86,0.12,,,19.31535848,319.17,1,3,6,94.4394,60.91,3.05322
N=C1C=NN(c2ccccc2)C(=O)C1Cl,1.17,0.4273,1.871,4.7603853,,221.04,1,3,1,59.7877,56.52,1.64617
C=CC(=O)OCC(O)COc1ccccc1,2.15,,,,,222.09,1,4,6,59.0998,55.76,1.1555
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,3.57,0.003,25.7,65.38851,112.026643,381.08,1,4,3,90.1122,77.98,3.51392
COc1ccc(-c2cc(C(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1F,3.71,,,,,397.07,1,5,5,91.8402,87.21,3.272
CC(=O)CC(=O)OC(C)(C)C,1.5,,,,,158.09,0,3,2,41.143,43.37,1.3072
CCC(=O)Nc1ccc(O)cc1,0.65,,,,,165.08,2,2,2,47.0275,49.33,1.7407
O=C(N=NCc1ccc([N+](=O)[O-])o1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,2.93,,,,,365.02,1,10,6,79.6685,204.58,2.5024
CCCCCCCCCCCCCC(=O)NCCCCC(NC(=O)C1CCCN1C(=O)C(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)CNC(=O)C(CCCNC(=N)N)NC(=O)C(CCC(=O)O)NC(=O)CNC(=O)C1CSSCC(C(=O)NC(CC(N)=O)C(=O)O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(CC(C)C)NC(=O)C(CO)NC(=O)C2CSSCC(NC(=O)C(CCC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(NC(=O)C(NC(=O)CN)C(C)CC)C(C)C)C(=O)NC(CSSCC(NC(=O)C(CC(C)C)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)Cc3ccccc3)C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc3c[nH]cn3)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)N1)C(=O)NC(C(C)O)C(=O)NC(CO)C(=O)NC(C(C)CC)C(=O)N2)C(C)O)C(=O)O,,0.02,,,,5912.79,76,81,136,1504.602,2252.82,-13.37933
C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn32)CC1,4.22,0.058,,,,471.23,2,6,6,134.3416,102.48,4.2226
CCCn1cc[n+](C)c1C.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F,2.04,,,,,419.04,0,5,4,73.9446,91.19,2.09032
CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br,5.4,,,,,400.96,0,3,7,85.568,50.09,5.34918
N#Cc1cc(Br)c(O)c(Br)c1,2.63,0.5001,7.866,20.0134638,,274.86,1,2,0,48.2218,44.02,2.78888
N#Cc1cc(I)c(O)c(I)c1,3.43,,,,,370.83,1,2,0,58.2558,44.02,2.47308
Oc1ccc(N=Nc2ccccc2)cc1,3.04,,,,,198.08,1,3,2,58.7248,44.95,3.8076
Cc1onc(-c2ccccc2)c1C(=O)Cl,1.82,,,,,221.02,0,3,2,56.8595,43.1,3.02902
F[B-](F)(F)F.[H+],6.03,,,,,88.01,0,0,0,11.298,0,1.4125
CCC(C)(C)OC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(N)=O,1.08,,,,,710.31,7,8,19,190.1617,221.81,2.404
O=C1CCC=NC1=O,-0.11,,,,,111.03,0,2,0,27.74,46.5,-0.0533
CC1(C)C2CC3OC3(C)C1C2,4.18283,,,,,152.12,0,1,0,43.273,12.53,2.2099
O=C(OC1CN2CCC1CC2)c1ccccc1,2.36,,,,,231.13,0,3,2,64.8095,29.54,1.9376
COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,2.39,,,,,827.47,3,16,12,209.8514,206.05,3.0134
Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,4.67,,,,,462.08,1,4,4,121.6572,50.16,5.93862
CC(C)(CO)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO,-1.31,,,,,554.24,8,10,19,139.936,197.32,-1.6284
CC(C)(C)[N+](O)=Cc1ccc(S(=O)(=O)O)cc1S(=O)(=O)O,0.36,0.6,,,,338.04,3,5,3,73.0371,131.98,0.7991
COC(=O)c1ccc(C(=O)O)cc1,1.63,,,,,180.04,1,3,2,44.7408,63.6,1.1714
OCC1CC=CCC1,1.26,,,,,112.09,1,1,1,33.5668,20.23,1.335
SC1CCCC1,2.1,,,,,102.05,1,1,0,31.242,0,1.8588
COc1cccc(C(=O)CCNC(C)C(O)c2ccccc2)c1,2.21,,,,,313.17,2,4,8,90.808,58.56,2.9797
Cc1ncc([N+](=O)[O-])n1CC(O)CCl,0.6,0.88,,,,219.04,1,5,4,50.3452,81.19,0.69942
CC(C)(c1ccc(OCC2CO2)cc1)c1ccc(OCC2CO2)cc1,3.36,,,,,340.17,0,4,8,95.482,43.52,3.5677
CNC(=O)ON=C(C)SC,0.6,0.716,2.05,5.215815,,162.05,1,4,1,42.1647,50.69,1.0388
OC(COc1cccc2ncccc12)CN1CCN(C2c3ccccc3C3C(c4ccccc42)C3(F)F)CC1,5.48,,,,,527.24,1,5,6,146.4138,48.83,5.2114
CCCCCCCCOCCC#N,2.61,,,,,183.16,0,2,9,54.425,33.02,3.27718
CC12CCC(O)CC1CCC1C2CC(O)C2(C)C(C3=CC(=O)OC3)CCC12O,1.1,,,,,390.24,3,5,1,103.1154,86.99,2.5751
CCCC(=O)OCOC(=O)C1C(C)=NC(C)=C(C(=O)OC)C1c1cccc(Cl)c1Cl,4.33,0.0038,,,389638.1579,455.09,0,7,7,112.477,91.26,4.4587
CCCCCCC(=O)c1ccccc1,3.7,,,,,190.14,0,1,6,59.5315,17.07,3.8397
O=C(O)c1ccc2cc(O)ccc2c1,2.16,,,,,188.05,2,2,1,52.5721,57.53,2.2436
N=C(N)c1ccccc1,0.79,,,,,120.07,2,1,1,37.4581,49.87,0.97067
Nc1nc(=S)[nH][nH]1,-1.18,,,,,116.02,3,3,0,28.1848,70.49,0.04949
COc1nc(C)nc(N)n1,0.02,,,,,140.07,1,5,1,35.5284,73.92,-0.22918
NC(=O)CCC1NC(=O)C(Cc2ccccc2)NC(=O)C(Cc2ccc(O)cc2)NC(=O)CCSSCC(C(=O)N2CCCC2C(=O)NC(CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC1=O,-1.59,,,,,1068.43,13,15,19,272.1637,437.91,-4.3417
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(N)(=O)=O)cc1,1.98,,,,,368.06,2,4,6,91.8564,98.49,1.9685
O=P(O)(O)CCCl,-0.22,,,,,143.97,2,1,2,27.6311,57.53,0.4029
C=CC(=O)NCOCC(C)C,0.29,,,,,157.11,1,2,5,43.9967,38.33,0.9187
Cc1cc(C)cc(OCC2CNC(=O)O2)c1,1.76,,,,,221.11,1,3,3,59.6827,47.56,1.79064
CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C,8.93,,,,,424.36,0,4,16,123.212,52.6,7.0922
C=CC(=O)OC(C)(C)C,1.93,,,,,128.08,0,2,1,36.042,26.3,1.5141
CC(C)OP(=O)(CP(=O)(OC(C)C)OC(C)C)OC(C)C,3.35,,,,,344.15,0,6,10,84.964,71.06,5.0301
c1ccc(C2CN3CCSC3=N2)cc1,1.84,,,,,204.07,0,3,1,60.649,15.6,2.1461
O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,1.92,0.79,17.91,45.568413,1874.208861,341.16,2,5,2,89.7976,70,1.5254
O=Cc1ccc(Cl)c([N+](=O)[O-])c1,1.68,,,,,184.99,0,3,2,43.4939,60.21,2.0607
CCC(C)(C)C1CCC(=O)CC1,4.07,,,,,168.15,0,1,2,51.037,17.07,3.1819
O=S(=O)([O-])c1ccc(N=Nc2c(O)ccc3ccccc23)c2ccccc12.[Na+],3.95051,,,,,400.05,1,6,3,101.7,102.15,2.0221
CC(=O)NCC1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1,0.1,0.69,,,0.855738113,337.14,1,5,4,85.7307,71.11,1.1236
NS(=O)(=O)c1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1,1.08,0.001,,,,385,3,4,4,91.9324,122.12,2.2695
N#CCCOCCC#N,0.12,,,,,124.06,0,3,4,31.279,56.81,0.83036
NNC(=O)CP(=O)(c1ccccc1)c1ccccc1,1.36,,,,,274.09,2,3,4,76.9556,72.19,0.9904
N#CCc1ccc(Br)cc1,2.44082,,,,,194.97,0,1,1,43.459,23.79,2.51518
C=CC(C)C#N,0.82,,,,,81.06,0,1,1,24.974,23.79,1.33208
CNC(=N[N+](=O)[O-])NCC1CCOC1,-0.64,,,,,202.11,2,3,3,50.4178,88.79,-0.6204
COC1CC(OC2C(C)=CCC3CC(CC4(CCC(C)C(C5CCCCC5)O4)O3)OC(=O)C3C=C(C)C(=NO)C4OCC(=CC=CC2C)C34O)OC(C)C1O,2.67,,,,,769.44,3,12,4,203.1121,154.73,6.0698
Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21,3.94,0.05,,,134.3457944,357.1,1,4,9,94.9408,58.36,3.2646
O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1,3.3,,,,,327.17,0,4,6,92.8545,36.44,3.0058
CCC=CCCOC(=O)CCC,3.32832,,,,,170.13,0,2,6,49.915,26.3,2.686
CC=CC=CCOC(=O)C(C)C,2.91,,,,,168.12,0,2,4,49.751,26.3,2.3179
FC(F)(Cl)CCl,1.97754,,,,,133.95,0,0,1,21.52,0,2.0568
CCOc1ccc2c(c1)C(C)CC(C)(C)N2,3.95,,,,,219.16,1,2,2,68.3447,21.26,3.783
CCCCNc1ccc(C(=O)OCCN(CC)CC)cc1,3.26,,,,,292.22,1,4,10,87.9102,41.57,3.3972
C=CCCCCCCC=C,4.89,,,,,138.14,0,0,7,48.096,0,3.699
O=S(=O)([O-])c1ccc(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6ccc(S(=O)(=O)[O-])cc6)nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)cc1.[Na+].[Na+].[Na+].[Na+],4.74959,,,,,1164.12,8,28,24,252.1028,441.66,-11.5842
CNC(=O)ON=CC(C)(C)S(C)(=O)=O,-0.57,0.948,0,,,222.07,1,5,3,52.9555,84.83,0.1514
CNC(=O)ON=CC(C)(C)S(C)=O,0.49,,,,,206.07,1,4,3,52.1781,67.76,0.4853
CSC(C)(C)C=NO,2.09,,,,,133.06,1,3,2,37.8725,32.59,1.588
CC12C=CC(=O)NC1CCC1C2CCC2(C)C(C(=O)Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CCC12,5.49,0.01,,,4.827176934,528.22,2,2,2,124.0224,58.2,6.5761
COc1cc(N)ccc1C,1.1,,,,,137.08,1,2,1,42.1434,35.25,1.58582
CCCCCCCCCCCC[N+](C)(C)[O-],5.02585,,,,,229.24,0,1,11,72.1864,23.06,4.4815
CCCC[N+](CCCC)(CCCC)CCCC,4.71,0.9242,0.364,0.9261252,,242.28,0,0,12,79.3604,0,5.0036
CCN(CC)C(=O)N1CCN(C)CC1,0.72,,,,,199.17,0,2,2,57.387,26.79,0.6956
CC(Nc1cc(=O)n(C(C)C)c(=O)[nH]1)c1ccccc1,2.21,0.025,,,89.16139241,273.15,2,4,4,80.1874,66.89,2.2906
CCN(CC)CCOC(=O)c1cccnc1,2.08,,,,,222.14,0,4,6,62.3075,42.43,1.5802
COc1ccc(C(=O)c2ccc(C)cc2)c(O)c1,2.98,,,,,242.09,1,3,3,69.2703,46.53,2.94022
CC(C)=CC1CC(C)CCO1,3.97,,,,,154.14,0,1,1,47.569,9.23,2.7677
CC1=Nc2ccccc2C1(C)C,2.51,,,,,159.1,0,1,0,52.237,12.36,3.0702
CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C.Cl,0.980546,,,,,375.2,0,3,8,109.615,29.54,4.6973
CSCCNc1nc(SCCC(F)(F)F)nc2c1ncn2C1OC(COP(=O)(O)OP(=O)(O)C(Cl)(Cl)P(=O)(O)O)C(O)C1O,-0.21,0.02,,,283.9506173,774.95,7,15,15,152.683,255.91,2.8505
C=CC=CC=CCCCCC,4.75,,,,,150.14,0,0,6,52.619,0,3.8651
N#Cc1ccc2[nH]cc(CCCCN3CCN(c4ccc5oc(C(N)=O)cc5c4)CC3)c2c1,3.5,0.03,,,127.0836789,441.22,2,5,7,129.3366,102.29,4.02958
CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1,3.15,,,,,295.12,0,4,4,83.434,47.89,3.2696
CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC,1.72,0.538,55.9,142.22637,,314.06,0,8,9,70.8865,88.13,2.0054
CC(=O)C(C#N)C(=O)Nc1ccc(C(F)(F)F)cc1,2.93,0.01,,,0.25223796,270.06,1,3,3,59.8577,69.96,2.37268
COC(C)(C)C,0.94,0.905,4.64,11.805552,,88.09,0,1,0,26.762,9.23,1.4313
CCCCN(CCCC)C(=S)SSC(=S)N(CCCC)CCCC,5.75,,,,,408.18,0,4,12,123.156,6.48,6.742
Cc1cn(C2OC(CO)C(O)C2F)c(=O)[nH]c1=O,-1.18,,,,,260.08,3,6,2,57.9583,104.55,-1.56628
O=C(O)C=Cc1ccc(C=CC(=O)O)cc1,1.99,,,,,218.06,2,2,4,59.7816,74.6,1.8822
O=C1C(CCC(O)c2ccc(F)cc2)C(c2ccc(O)cc2)N1c1ccc(F)cc1,4.03,0.1,,,,409.15,2,3,6,108.8176,60.77,4.8883
C=C(CC)CCCC,4.18032,,,,,112.13,0,0,4,38.956,0,3.1428
C#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C=CC21CC,2.95,,,,,308.18,1,2,1,90.4448,37.3,3.7228
CC1(C)CCC(NC(=O)C(N)CCC(=O)O)CC1,-1.76,,,,,256.18,3,3,5,69.0249,92.42,1.2635
C=CC(=O)CC,0.9,,,,,84.06,0,1,2,25.495,17.07,1.1515
Cc1cc(C)c(C(=O)P(=O)(C(=O)c2c(C)cc(C)cc2C)c2ccccc2)c(C)c1,4.12,,,,,418.17,0,3,5,123.6495,51.21,6.20632
CC1(C)C(=CC=C2CCCC(C=CC3=[N+](CCCCS(=O)(=O)O)c4ccc(S(=O)(=O)[O-])cc4C3(C)C)=C2Oc2ccc(CC(NC(=O)c3ccc(NCc4cnc5nc(N)[nH]c(=O)c5n4)cc3)C(=O)O)cc2)N(CCCCS(=O)(=O)O)c2ccc(S(=O)(=O)O)cc21,2.26,0.063,,,55.92898227,1325.35,8,19,25,337.1352,411.77,6.8774
Cc1c(-c2cccnc2)c2ccccc2n1CCCCC(=O)O,3.54,,,,,308.15,1,3,6,91.3928,55.12,4.26662
CCC12C=CCN3CCC4(c5cc(C6(C(=O)OC)CC7CC(C(C)(F)F)CN(Cc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)C4C(O)(C(=O)OC)C1OC(C)=O)C32,4.65,0.328,,,18.67329336,816.39,2,11,7,214.4315,133.87,5.0787
CC(C)(C)c1ccc(-c2ccc(C(C)(C)C)cc2)cc1,8.05,,,,,266.2,0,0,1,89.278,0,5.9486
CC(CC=O)c1ccccc1,2.64,,,,,148.09,0,1,3,45.538,17.07,2.3791
COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1,5.1,,,,,485.27,1,5,10,145.0967,61.88,4.897
O=C(Nc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,3.47,0.01,,,89.21644686,402.03,1,4,7,93.5032,60.45,5.0309
O=P(O)(OCc1ccccc1)OCc1ccccc1,2.15,,,,,278.07,1,3,6,72.2873,55.76,3.5204
CCCS(=O)(=O)NC1CC(N(C)c2ncnc3[nH]ccc23)C1,0.83,0.36,,,,323.14,2,5,6,86.3152,90.98,1.2545
CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21,2.06,0.25,1.09,2.773287,3.066900335,313.09,0,4,2,83.4124,75.81,2.5477
O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,2.41,0.21,15,38.1645,1.772383877,315.04,1,4,2,83.6841,84.6,3.0377
CC=C1CC2C=CC1C2,3.82,,,,,120.09,0,0,0,39.111,0,2.5287
CCCCOC(=O)CCS,1.44,,,,,162.07,1,3,5,44.337,26.3,1.6496
CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O,4.41,,,,,234.16,1,2,1,70.8943,37.3,3.7997
CN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1,4.2,,,,,300.14,0,2,3,88.807,6.48,3.6768
CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1,3.17,0.13,,,,314.06,0,4,3,83.7668,60.44,2.5577
CC(=CC1CCC(C)C2C1=C(C)CC2O)C(=O)O,2.93,,,,,250.16,2,2,2,70.0946,57.53,2.7607
CC(C)CN(CC(O)C(Cc1ccccc1)NC(=O)OC1CCOC1)S(=O)(=O)c1ccc(N)cc1,1.89,,,,,505.22,3,7,11,133.2327,131.19,2.4028
CCC12CCCN3CCc4c(n(c5ccccc45)C(O)(C(=O)OC)C1)C32,2.73,,,,,354.19,1,5,2,98.7398,54.7,2.9525
C#CCNC1CCc2ccccc21,2.31,,,,,171.1,1,1,2,54.3397,12.03,1.8967
Nc1nc(C(=NO)C(=O)NC2C(=O)N3C(C(=O)O)=C(C=C4CCN(CC(F)(F)F)C4=O)CSC23)cs1,,0.043,,,,546.06,4,10,6,119.8694,178.52,0.3632
O=c1[nH]c2cc(C(F)(F)F)c(N3CCOCC3)cc2n(CP(=O)(O)O)c1=O,1.31,,,,,409.07,3,6,3,88.9068,124.86,0.6804
Nc1c[n+](N2CCOCC2)no1,-0.52,,,,,171.09,1,5,1,39.8804,68.4,-1.4875
CSC1=NC(C)(c2ccccc2)C(=O)N1Nc1ccccc1,2.75,0.02436,17.74,45.135882,,311.11,1,4,3,91.6547,44.7,3.4901
CCNC(=O)C(C)OC(=O)Nc1ccccc1,1.57,,,,,236.12,2,3,4,64.6914,67.43,1.7597
O=C(NCc1c(F)cc(F)cc1F)c1cn2c(c(O)c1=O)C(=O)N1C3CCC(C3)OC1C2,1.36,0.01,,,,449.12,2,6,3,102.3225,100.87,1.6344
COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,3.7,0.06119,16.2,41.21766,,368.21,1,3,3,107.0357,58.64,4.20616
COc1nc(NC(C)C)nc(NC(C)C)n1,2.99,0.0289,8.17,20.786931,,225.16,2,6,5,63.8964,71.96,1.5208
CCNc1nc(NC(C)C)nc(OC)n1,2.69,,,,,211.14,2,6,5,59.3014,71.96,1.1323
CC(Cc1cc2c(c(C(N)=O)c1)N(CCCO)CC2)NCCOc1ccccc1OCC(F)(F)F,3.4,0.05,,,31.13898276,495.23,3,6,13,127.2354,97.05,3.0711
CCC(=O)N(c1ccccc1)C1CCNCC1,2.77,,,,,232.16,1,2,3,70.1107,32.34,2.1816
CCOC(=O)OC(=O)OCC,0.79,,,,7.633283772,162.05,0,5,2,35.129,61.83,1.316
CC1(C)C(=O)N(Cl)C(=O)N1Br,1.93,,,,,239.93,0,2,0,42.94,40.62,1.4929
OCCOCC#CCOCCO,-0.56,,,,,174.09,2,4,6,43.5856,58.92,-0.9924
CCO[Si](CC[Si](OCC)(OCC)OCC)(OCC)OCC,2.66952,,,,,354.19,0,6,15,90.878,55.38,3.0832
O=C(O)CC(Cl)C(=O)O,0,,,,,151.99,2,2,3,29.5296,74.6,0.1531
CC(=O)C=CC=C(C)C,1.88671,,,,,124.09,0,1,2,39.252,17.07,2.0978
CC1(C)COC(CC(=O)O)CN1,-2.01,,,,,173.11,2,3,2,44.0745,58.56,0.2281
CC(=O)N(CC(C)C(=O)O)c1c(I)cc(I)c(N)c1I,1.84,,,,,613.81,2,3,4,103.8322,83.63,3.1562
Cc1ccc(N)nc1,1.01,,,,,108.07,1,2,0,33.3864,38.91,0.97222
CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C,4.18,0.06,,,907.2978304,433.26,1,4,3,126.6628,57.61,4.9722
CC(=O)OCC(=O)C1(O)C(C)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC21C,2.51,,,,,434.21,2,6,3,109.4216,100.9,2.3224
N=C(N)c1ccc(CNC(=O)C2CCN2C(=O)C(NCC(=O)O)C2CCCCC2)cc1,0.98,0.93,,,0.781071265,429.24,5,5,9,115.4243,148.61,0.81087
CCc1cccc(CC)c1N(COC)C(=O)CCl,3.52,0.1332,62.9,160.03647,,269.12,0,2,6,75.28,29.54,2.9871
CCN(CC)C(=O)NC1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,0.86,,,,,338.21,2,2,3,101.6384,51.37,2.8414
CN(C)NC(=O)CCC(=O)O,-1.5,0.939,2.29,5.826447,,160.08,2,3,4,38.6995,69.64,-0.556
CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,2.36,,14.45,36.765135,,528.24,2,6,8,142.4189,122.04,1.7653
O=C1Nc2ccc(Cl)cc2C(C#Cc2ccccn2)(C2CC2)N1,3.13,1,0,,,323.08,2,2,1,89.1234,54.02,3.5271
Oc1ccc(Cl)c(Cl)c1Cl,3.8,,,,,195.92,1,1,0,43.1368,20.23,3.3524
N#CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0.82,,,,,224.98,0,6,3,51.2208,110.07,2.07618
COC1CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)OC(C(C)CC2CCC(OCCO)C(OC)C2)CC(=O)C(C)C=C(C)C(O)C(OC)C(=O)C(C)CC(C)C=CC=CC=C1C,3.82,0.26,,,,957.58,3,14,9,255.9564,204.66,6.1972
CCCCCCCCOCCCN,3.51,,,,,187.19,1,2,10,57.8664,35.25,2.7123
CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O,1.03,0.451,0,,,283.1,2,3,3,73.7811,115.61,0.6271
C[Si](NC1CCCCC1)(NC1CCCCC1)NC1CCCCC1,5.06,,,,,337.29,3,3,6,101.6441,36.09,4.322
Cc1cncc(CN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)c1,0.8,0.0125,,,,415.18,0,3,2,122.604,29.02,5.63492
CCc1ccc(Br)cc1,3.67,,,,,183.99,0,0,1,43.52,0,3.0115
O=C(CBr)Nc1ccc(Cl)cc1C(=O)c1ccccc1F,2.96,,,,,368.96,1,2,4,83.7082,46.17,4.0435
CC1=C(CO)C2=C(C)C3(CC3)C(C)(O)C(=O)C2=C1,0.39,,,,,246.13,2,3,1,67.8666,57.53,1.6656
CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],5.34,0.00252,210,534.303,,335.11,0,5,7,77.5478,89.52,4.1482
O=C(O)C1(c2ccc3c(c2)OCC(Cc2ccc(-c4ccccc4)cc2)C3O)CCCC1,5.81,,,,,428.2,2,3,5,123.7506,66.76,5.5347
O=C1c2c(O)ccc(Nc3ccc(CCO)cc3)c2C(=O)c2c([N+](=O)[O-])ccc(O)c21,3.46,,,,,420.1,4,8,5,110.2475,150,3.0598
COC(=O)C=CC(=O)OCCN1C(=O)CCC1=O,0.74,0.64,,,,255.07,0,6,5,58.069,89.98,-0.5922
CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1,5.84,,,,,461.36,0,4,20,129.0539,58.59,6.9883
CC(C)(C)C(=O)C=Cc1ccc(Cl)cc1,3.96,,,,,222.08,0,1,2,64.948,17.07,3.9684
CC(Oc1ccc(Oc2cnc3ccc(Cl)cc3n2)cc1)C(=O)O,3.42,0.0036,,,,344.06,1,5,5,88.7898,81.54,3.9274
CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)COc1cccc(C(F)(F)F)c1,4.6,0.2,,,,500.24,3,6,12,124.5324,96.22,4.4274
C=C(C#N)CCC#N,0.24,,,,,106.05,0,2,2,29.6,47.58,1.36996
CC(C)(C)CC(C)(C)c1ccc(Nc2ccc(C(C)(C)CC(C)(C)C)cc2)cc1,9.902,,,,,393.34,1,1,6,130.3627,12.03,8.8578
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO.O,3.9784,,,,,569.19,2,10,10,148.2711,177.15,3.3792
Nc1cc(Cl)c(-c2cc(Cl)c(N)cc2Cl)cc1Cl,4.12,,,,,319.94,2,2,1,80.7428,52.04,5.1316
CC(c1ccccc1)(c1ccc(O)cc1)c1ccc(O)cc1,3.71,,,,,290.13,2,2,3,88.2116,40.46,4.4521
O=P(O)(O)c1ccccc1,0.54,,,,,158.01,2,1,1,38.1201,57.53,0.4896
COC(=O)c1ccc(C=O)cc1,1.11,,,,,164.05,0,3,2,43.169,43.37,1.2857
CCc1nccnc1CC,1.51,,,,,136.1,0,2,2,40.788,25.78,1.6014
CCc1nccnc1C,1.07,,,,,122.08,0,2,1,36.147,25.78,1.34742
CCCCOC(=O)C(C)CC,3.23,,,,,158.13,0,2,5,45.322,26.3,2.3758
Cc1cc(Cl)ccc1O,2.78,,,,,142.02,1,1,0,37.8538,20.23,2.35402
CC(C)=CCCC(C)O,2.25,,,,,128.12,1,1,3,40.3458,20.23,2.1136
CCOCC(C)O,0.27,,,,,104.08,1,2,3,28.1738,29.46,0.4037
CCCOCC(C)O,0.59,,,,,118.1,1,2,4,32.7908,29.46,0.7938
CCN(CC)CCOc1ccccc1OC,2.06,,,,,223.16,0,3,7,66.277,21.7,2.4158
CCC(CC)(CNC(=O)CCCO)c1cccc(OC)c1,1.97,,,,,293.2,2,3,9,84.5835,58.56,2.6417
O=C(Nc1ccc(Br)cc1)c1cc(Br)c(Br)s1,4.52,,,,,436.77,1,2,2,81.8142,29.1,5.2879
CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1,0.65,0.85,,,1.962972689,347.09,3,5,4,88.7289,112.73,0.4449
C=CCN1CC(C)N(C(c2ccc(C(=O)N(CC)CC)cc2)c2cccc(OC)c2)CC1C,4.16,,,,,449.3,0,4,9,135.9305,36.02,4.8472
Cl[Pt+2]Cl.[NH2-].[NH2-],1.48,,,,,296.94,0,0,0,22.2748,67,2.8107
COc1ccnc2c1CCCCC2S(=O)c1nc2ccccc2[nH]1,2.57,,,,,341.12,1,4,3,93.5871,67.87,3.5418
C=C(C)C(=O)OCC(O)COc1ccc(C(C)(C)c2ccc(OCC(O)COC(=O)C(=C)C)cc2)cc1,6.07,,,,,512.24,2,8,14,139.5616,111.52,3.7305
NNCCc1ccccc1,0.86,,,,,136.1,2,2,3,42.3361,38.05,0.6924
CCOC=C1N=C(c2ccccc2)OC1=O,1.48,,,,,217.07,0,4,3,58.78,47.89,1.8679
Brc1c2ccccc2cc2ccccc12,5.37,,,,,255.99,0,0,0,69.154,0,4.7555
CCOc1ccc(N)cc1,1.24,0.485,13.8,35.11134,,137.08,1,2,2,42.0234,35.25,1.6675
CCCCCCCCCCCCCCCC(O)C(N)CO,4.95,,,,,301.3,3,3,16,91.38,66.48,4.1482
CNC(=O)Oc1cccc2c1OC(C)(C)C2,1.97,0.4213,0,,,221.11,1,3,1,59.9367,47.56,2.1183
CC1(C)Cc2cccc(O)c2O1,2.08,0.364,0,,,164.08,1,2,0,46.5178,29.46,2.1057
COc1ccc(N=[N+]([O-])c2ccc(OC)cc2)cc1,3.06,,,,,258.1,0,4,4,71.3634,56.89,3.6295
C=CC(=O)OCC(CC)(COC(=O)C=C)COC(=O)C=C,3.28,,,,,296.13,0,6,10,76.192,78.9,1.5704
CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2,1.85,,,,,276.18,1,3,3,78.3082,45.33,1.96282
O=S(=O)(O)CCO,-1.55,,,,,126,2,3,2,23.5014,74.6,-1.1335
c1ccc(C[n+]2cccc3ccccc32)cc1,3.16,0.599,7.31,18.598833,,220.11,0,0,2,69.687,3.88,3.1756
C=C(C)CS(=O)(=O)O,-0.63,,,,,136.02,1,2,2,31.2296,54.37,0.4503
C=CC[N+]1(C2CC3C4CCC5CC(OC(C)=O)C(N6CCCCC6)CC5(C)C4CCC3(C)C2OC(=O)CC)CCCCC1,6.75,,,,,597.46,0,5,7,170.1274,55.84,6.9122
O=Nc1ccc(Nc2ccccc2)cc1,3.04,0.123,839,2134.6677,,198.08,1,3,3,61.6217,41.46,3.8281
CN(C)CCNc1ccc2c3c(nn2CCNCCO)-c2cnccc2C(=O)c13,1.9,,,,,394.21,3,8,9,113.3957,95.31,1.1981
O=C(O)C(=O)Cc1ccccc1,1.69,,,,,164.05,1,2,3,42.7888,54.37,0.8828
CC1CN(CC(Cc2ccccc2)C(=O)NCC(=O)O)CCC1(C)c1cccc(O)c1,3.47,0.2,,,18.39780325,424.24,3,4,8,119.9613,89.87,3.0514
CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl,3.76,0.01031,4.186,10.6504398,,335.02,1,2,5,83.0882,46.17,4.00822
Cc1ccc2c(Br)cc(Br)c(O)c2n1,2.85,,,,,314.89,1,2,0,63.5448,33.12,3.77382
CCN(CC)CCNc1ccc(CNC=O)c2sc3ccc(OC)cc3c(=O)c12,3.77,,,,,413.18,2,6,10,121.3344,70.67,3.423
CCCCC(CC)COCCO,2.36,,,,,174.16,1,2,8,51.2108,29.46,2.2117
CCCCOCCOCCOCCOCCO,0.14,,,,,250.18,1,5,14,65.2698,57.15,0.8452
C[Si](Cl)(Cl)CCl,2.48859,,,,,161.92,0,0,1,34.044,0,2.314
CN1CCC(=C2c3ccccc3CCc3sccc32)CC1,4.36,,,,,295.14,0,2,0,90.922,3.24,4.3742
CCOC(=O)c1c(C)n(C)c2ccc(O)cc12,2.57,,,,,233.11,1,4,2,65.2773,51.46,2.36902
CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(NC)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2.O=C(O)c1ccccc1,5,0.001379,0,,,1007.56,4,15,10,267.5476,199.16,6.9893
C[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,1.67,,,,,318.17,1,4,4,83.7282,59.06,1.0627
NC(N)=NCCCNC(=O)C1CCCCN1C(=O)C(CC1CCCCC1)NCC(=O)O,-0.1,0.76,,,,438.3,5,5,11,118.274,163.14,0.1604
CC(C)Cc1ccc(CC(=O)O)cc1,3.35,,,,,192.12,1,1,4,56.3238,37.3,2.5122
CN1CCCC(CC2c3ccccc3Sc3ccccc32)C1,4.83,,,,,309.16,0,2,2,93.688,3.24,5.015
CCn1c(=O)c2c(nc(C=Cc3ccc(OC)c(OC)c3)n2C)n(CC)c1=O,2.72,0.02,,,22.16197033,384.18,0,8,6,109.056,80.28,2.1241
CN(C)c1ccc(C2(c3ccc(N(C)C)cc3)OC(=O)c3cc(N(C)C)ccc32)cc1,3.35,,,,,415.23,0,5,5,127.6045,36.02,4.3469
CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,3.47,0.015,8.567,21.7970181,53.28156953,720.31,4,9,17,196.8969,145.78,5.9052
CCNC(=O)CCCC=CCC1C(O)CC(O)C1C=CC(O)CCc1ccccc1,3.95,0.12,,,,415.27,4,4,12,119.8121,89.79,3.1469
CC(CN)CCCN,0.11,,,,,116.13,2,2,4,36.5068,52.04,0.3201
CCCCCCCCCCCCCCNCCO,5.74,,,,,257.27,2,2,15,81.0335,32.26,4.2694
CCCCc1ccc(Cl)cc1,3.93,,,,,168.07,0,0,3,50.064,0,3.6826
O=NN(CCCl)C(=O)NCCCl,1.53,0.23,,,6437.5,213.01,1,3,5,47.3397,61.77,1.157
Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1,0.91,,,,,425.04,4,8,8,92.1448,168.97,0.84174
CCCc1ccc(OCC(=O)N2CCN(C(=O)COc3ccc(CCC)cc3OC)CC2)c(OC)c1,4.02,,,,,498.27,0,6,12,138.128,77.54,3.7374
O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1,3.87,0.0254,8.51,21.651993,,315.03,1,2,0,69.7887,38.33,4.0731
O=[N+]([O-])c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1,3.65,,,,,328.03,0,5,4,71.2688,95.51,4.3141
Nc1nc2nc[nH]c2c(=S)[nH]1,-0.07,0.804,2.36,6.004548,,167.03,3,4,0,43.4858,83.38,0.59769
CC(N)C(O)c1ccccc1,0.67,,,,,151.1,2,2,2,45.0512,46.25,1.0672
N=C(N)N1CCCC(CNC(=O)CC(NS(=O)(=O)c2ccc3ccccc3c2)C(=O)N(CC(=O)O)C2CC2)C1,-0.22,0.55,,,,558.23,5,6,11,144.2661,185.99,0.67407
CCCCCOC(=O)Nc1nc(=O)n(C2OC(C)C(O)C2O)cc1F,0.02,,,,,359.15,3,8,6,84.5483,122.91,0.7602
CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12,2.06,0.6,,,9.035134181,335.17,1,3,6,93.9875,56.41,2.1976
CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12,6.61,,54.95,139.809285,,349.24,1,2,1,105.3068,33.12,5.3986
CC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(c4cccnc4)=CCC32)C1,5.94,,,,,391.25,0,3,2,114.854,39.19,5.9694
CCN(CC)c1cc(C)nc2ncnn12,2.45,,,,,205.13,0,5,3,59.08,46.32,1.27892
O=c1[nH]c2c(O)ccc(CCNCCS(=O)(=O)CCCOCCc3ccccc3)c2s1,1.78,,42.5,108.13275,,464.14,3,7,13,124.92,108.49,2.4915
CCCCCCCCCCCCN1CCOCC1,4.21,,,,,255.26,0,2,11,79.103,12.47,4.2395
CCCCCCCCCCCCN(CCO)CCO,5.02,,,,,273.27,2,3,15,82.4556,43.7,3.1939
Cc1ccc(C=Nn2c(-c3ccccc3)csc2=S)cc1,4.1,,,,,310.06,0,4,3,92.75,17.29,5.13671
CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(C(=O)Nc4cccc(C(=O)O)c4)C3)C(C)C12,1.11,0.1,,,3.039112051,475.14,5,7,7,119.4483,156.27,0.9407
Nc1ccc2c(c1)Cc1ccccc1-2,3.14,,,,,181.09,1,1,0,59.0964,26.02,2.84
CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-],-0.12,0.8286,0.6115,1.55583945,,291.02,0,5,3,65.6784,84.1,1.0232
O=C1Cc2ccccc2N1c1c(Cl)cccc1Cl,4.88,,,,,277.01,0,1,1,73.754,20.31,4.2142
CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3cccs3)C2SC1,-0.41,0.22,,,,396.04,2,7,6,94.3405,113.01,0.5923
C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C,6.52,,,,,348.21,1,1,3,108.0023,37.3,6.10372
C#CCN(Cc1cc2c(=O)nc(C)[nH]c2cc1C)c1ccc(C(=O)NC(CCc2nn[nH]n2)C(=O)O)c(F)c1,-0.06,0.01,,,,532.2,4,8,10,139.5094,169.85,1.64774
O=C(OCC1OC(O)(COC(=O)c2cccnc2)C(OC(=O)c2cccnc2)C1OC(=O)c1cccnc1)c1cccnc1,3.35,,,,,600.15,1,14,10,145.7428,186.22,1.819
CC(C(=O)c1ccccc1)N(C)C,2.26,,,,,177.12,0,2,3,53.9215,20.31,1.8194
COc1cc(C=Cc2ccccc2)oc(=O)c1,2.86,,,,,228.08,0,3,3,66.9,39.44,2.8188
O=C(C=Cc1c(C(=O)O)[nH]c2cc(Cl)cc(Cl)c12)Nc1ccccc1,,0.002,,,,374.02,3,2,4,99.3837,82.19,4.8248
C=C[Si](OC(=C)C)(OC(=C)C)OC(=C)C,3.07,,,,,226.1,0,3,7,63.648,27.69,3.3011
COc1ccc(C2(C#N)CCC(C(=O)O)CC2)cc1OC1CCCC1,3.42,0.006,,,,343.18,1,4,5,92.7628,79.55,4.05278
CC(C)Oc1ccc(-c2nn(C(C)c3oc4ccc(F)cc4c(=O)c3-c3cccc(F)c3)c3ncnc(N)c23)cc1F,7.24,0.003,,,519.8126633,571.18,1,8,6,152.5424,109.06,6.6627
CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1,3.76,,18.48,47.018664,,359.17,0,3,4,97.899,30.82,5.1791
CS(=O)(=O)c1ccc(C(O)C(CO)NC(=O)C(Cl)Cl)cc1,-0.27,,,,,355,3,5,6,79.0221,103.7,0.4043
CC1OC(OCC2OC(Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)C(O)C(O)C2O)C(O)C(O)C1O,-0.13,,,,,610.15,10,16,6,140.196,269.43,-1.6871
Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1,4.48,0.0013,,,,381.13,0,6,6,89.266,74.18,4.68026
O=C(Nc1ccccc1)c1ccccc1I,2.86,0.07513,21.4,54.44802,,322.98,1,1,2,73.5542,29.1,3.5435
CC(Cc1ccccc1)NC=O,1.19,,,,,163.1,1,1,4,48.8077,29.1,1.3636
CCOc1ccc(S(=O)(=O)O)c2cccnc12,2.38,,,,,253.04,1,4,3,62.7266,76.49,1.8802
CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,3.36,,15.15,38.546145,,271.16,0,2,5,81.966,29.54,3.4755
CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3C(O)CC2(C)C1C(=O)CO,2.32,0.04,,,,376.2,2,4,2,98.4146,74.6,2.6367
Cc1ccc2nc(N)[nH]c(=O)c2c1Sc1ccncc1,1.9,,,,,284.07,2,5,2,79.8731,84.66,2.35992
CC1C(=O)OC2C(O)C34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C12O,,0.8,,,,424.14,3,10,0,92.0114,148.82,-1.3695
CC1C(=O)OC2CC34C5CC(C(C)(C)C)C36C(OC(=O)C6O)OC4(C(=O)O5)C21O,0.47,,,,,408.14,2,9,0,90.6216,128.59,-0.3403
Clc1ccc(C2CC3CCC2N3)cn1,1.95,,,,,208.08,1,2,1,56.5507,24.92,2.3429
C=CCN.Cl.ClCC1CO1,2.33,,,,,185.04,1,2,2,46.9594,38.55,1.1769
CC(C)CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,6.7,,,,,386.28,0,3,4,110.662,43.37,5.8663
CC(=O)C1CCC2C3C=CC4=CC(=O)CCC4(C)C3CCC12C,3.66,,,,,312.21,0,2,1,90.787,34.14,4.4995
CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO,3.08,,,,,346.21,2,4,2,93.7526,74.6,2.8108
CC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1,1.16,,,,,251.09,2,5,1,71.2548,80,1.5255
CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,2.7,,,,,436.23,2,6,2,108.6226,93.06,2.4987
COc1nccnc1NS(=O)(=O)c1ccc(N)cc1,0.7,,,,,280.06,2,6,4,70.2469,107.2,0.8682
C#CC1(O)CCC2C3CCc4cc(OC5CCCC5)ccc4C3CCC21C,7.12,,,,,364.24,1,2,2,107.7258,29.46,5.2284
CCCCCCC(C)Nc1ccc(Nc2ccccc2)cc1,5.61,,,,,296.23,2,2,9,98.0104,24.06,6.201
OCC(CBr)(CBr)CBr,2.81,,,,,321.82,1,1,4,50.9008,20.23,2.1498
CC(=Cc1csc(C)n1)C1CC2OC2(C)CCCC(C)C(O)C(C)C(=O)C(C)(C)C(O)CC(=O)O1,3.79,0.22,,,,507.27,2,8,2,135.8746,109.25,4.47752
C=CCN1CCC23CCCCC2C1Cc1ccc(O)cc13,3.48,,,,,283.19,1,2,2,85.6218,23.47,3.6366
CCc1cccc(C)c1N(C(=O)C(=O)O)C(C)COC,2.61,,,,,279.15,1,3,5,77.0168,66.84,2.00992
C=CCC1(C(C)C#CCC)C(=O)NC(=O)N(C)C1=O,2.23,0.27,0,,,262.13,1,3,3,70.7867,66.48,1.3066
CCc1cn(C2CC(O)C(CO)O2)c(=O)[nH]c1=O,-0.71,0.93,,,0.481614401,256.11,3,6,3,62.3203,104.55,-1.2603
FC(F)(F)C(Cl)Br,2.3,,,,,195.89,0,0,0,24.623,0,2.5085
COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3,,0.08,,,,341.12,1,5,3,88.314,67.59,2.6198
CCCCN1C(=O)c2ccccc2C1=O,0.92,,,,,203.09,0,2,3,56.717,37.38,2.0827
COc1ccc(-n2nc(C(F)F)cc2-c2ccc(S(C)=O)cc2)cc1,3.75,,,,,362.09,0,4,5,92.8414,44.12,4.2229
CCN1C(=O)N(c2c(F)c(OC)cc(OC)c2F)Cc2cnc3[nH]c(CN4CCOCC4)cc3c21,3.66,0.11,,,10.61704636,487.2,1,6,6,126.2507,83.16,3.657
CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,1.23,0.4,2.843,7.2334449,61.17021277,305.13,0,5,3,86.839,74.29,2.64078
CC(C)C(=O)OCc1cccc(OC(=O)C2N3C(=O)C(NC(=O)Cc4ccccc4)C3SC2(C)C)c1,3.54,,,,,510.18,1,7,8,134.8797,102.01,3.081
O=[N+]([O-])c1ccccc1CCO,1.32,,,,,167.06,1,3,3,43.8862,63.37,1.1296
COc1cccc(OC)c1,2.21,,,,,138.07,0,2,2,39.546,18.46,1.7038
CC(C)(N)Cc1ccc(Cl)cc1,2.6,,,,,183.08,1,1,2,53.4224,26.02,2.6198
CC(=O)OC(C)(C)Cc1ccccc1,3.47,,,,,192.12,0,2,3,55.991,26.3,2.5708
O.O.O.O.O.O.O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+],-4.05,,,,,475.88,0,10,4,46.6723,373.97,-23.7828
CCN(Cc1ccncc1)C(=O)C(CO)c1ccccc1,1.62,,,,,284.15,1,3,6,81.5968,53.43,2.2062
Nc1nc(=O)c2c([nH]1)NC1OC3COP(=O)(O)OC3C(O)(O)C1N2,-2.9,0.91,,,1.347409659,363.06,7,11,0,76.7834,201.28,-2.5203
CCN(Cc1ccc(Cl)nc1)C(C[N+](=O)[O-])=NC,-0.66,,,,,270.09,0,4,5,70.5514,71.63,1.8619
CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)cc1N,2.72,0.2,,,42.09462413,303.14,3,4,5,85.2258,76.38,3.5884
COc1ccc(OC)cc1,2.04,,,,,138.07,0,2,2,39.546,18.46,1.7038
COc1ccc(O)cc1,1.58,,36,91.5948,,124.05,1,2,1,34.6588,29.46,1.4008
CCOc1ccc(NC(N)=O)cc1,0.79,,,,,180.09,2,2,3,50.8171,64.35,1.5759
CN(C)C(=O)Nc1ccc(Cl)cc1,1.94,0.4551,3.086,7.8517098,,198.06,1,1,1,54.1577,32.34,2.4335
Cl[Dy](Cl)Cl.O.O.O.O.O.O,3.21,,,,,376.9,0,0,0,39.2418,189,-2.8797
COc1ccc(-n2nccn2)c(C(=O)N2CCCC2(C)c2nc3c(C)c(Cl)ccc3[nH]2)c1,3.04,0.003,,,,450.16,1,6,4,121.3742,88.93,4.26542
CCOB(OCC)OCC,2.07,,,,,146.11,0,3,6,40.632,27.69,1.0808
COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3C(O)(c3ccccc3Cl)C2C(=O)N2CCCC2C(N)=O)cc1OC,2.72,,,,,619.09,2,7,7,152.831,139.47,3.3003
COc1cccc(O)c1,1.34,,,,,124.05,1,2,1,34.6588,29.46,1.4008
CC(N)C12CC3CC(CC(C3)C1)C2,3.2,,,,,179.17,1,1,1,54.2544,26.02,2.55
Nc1ccc(C(=O)O)cc1,0.82,0.766,0,,,137.05,2,2,1,37.8137,63.32,0.967
COC(=O)CCCC(=O)O,0.26,,,,,146.06,1,3,4,33.5028,63.6,0.4143
CCC(=NOCC=CCl)C1C(=O)CC(C2CCOCC2)CC1=O,3.69,0.3834,3.349,8.5208607,,341.14,0,5,6,88.442,64.96,3.1125
COC(=O)CCC(N)C(=O)O,-1.87,,,,,161.07,2,4,4,36.8612,89.62,-0.6485
CC(C)(C)c1ccc2c(S(=O)(=O)O)c(C(C)(C)C)ccc2c1,4.95,,,,,320.14,1,2,1,91.1626,54.37,4.6815
O=C(O)c1cc(O)c(O)c(O)c1,0.7,,,,,170.02,4,4,1,38.3957,97.99,0.5016
CN1CCN(CCCCN2C(=O)CN(N=Cc3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1,2.22,0.06,,,,457.19,0,6,8,123.734,72.6,3.2257
COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C,3.17,0.836,41.15,104.697945,,300.15,2,4,5,86.8054,59.59,3.8237
O=[Si]([O-])O[Si]([O-])([O-])O[Si](=O)[O-].[Mg+2].[Mg+2],-2.7,0.67,,,,259.86,0,8,4,32.313,144.84,-7.0344
CCOP(=O)(Cl)Cl,1.8,,,,,161.94,0,2,2,30.9385,26.3,2.6086
Clc1ccc(C(OCCN2CCCCC2)c2ccccc2)cc1,4.23,,,,,329.15,0,2,6,95.98,12.47,4.9319
O=[N+]([O-])c1nccn1COC(CO)C(O)CO,-1.47,,,,,247.08,3,8,7,53.9328,130.88,-1.5205
CCCC(C)C(O)CC,2.78,,,,,130.14,1,1,4,40.3698,20.23,2.1935
CN1CCCC1CCOC(C)(c1ccccc1)c1ccc(Cl)cc1,4.1,,,,,343.17,0,2,6,100.569,12.47,5.1044
C(=CCC=Nc1ccccc1)C=Nc1ccccc1,4.07,,,,,248.13,0,2,5,82.945,24.72,4.7377
COC(OC)OC,0.25,,,,,106.06,0,3,3,24.815,27.69,0.2092
SCCOCCOCCS,1.02,,,,,182.04,2,4,7,49.344,18.46,0.8792
O=C(CCCCCCC(=O)Nc1ccccc1)NO,3.35,0.29,14.7,37.40121,5105.603448,264.15,3,3,8,72.7029,78.43,2.4711
CCCC[N+]1(C)C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,3.07,,,,,360.22,1,4,7,97.5792,59.06,2.233
Cc1cccnc1NS(=O)(=O)c1ccc(C#Cc2ccc(O)c(C(=O)O)c2)cc1,3.54,0.0019,,,,408.08,3,5,4,107.2706,116.59,2.99442
O=S(=O)(O)c1cc(O)c(O)c(S(=O)(=O)O)c1,-0.48,,,,,269.95,4,6,2,49.4008,149.2,-0.4088
CC(C)(C)c1csc(-c2cc3cc(OCc4ccccc4CC(=O)O)ccc3o2)n1,6.39,,,,,421.13,1,5,6,118.1358,72.56,6.0599
CCCCCc1ccc(O)cc1,4.06,,,,,164.12,1,1,4,51.3358,20.23,3.1249
Cc1ccc(S(=O)(=O)[N-]Cl)cc1.O.[Na+],1.9,,,,,244.99,0,2,2,51.1906,79.74,-1.60948
CCCCCCCCCCCC[N+](C)(C)CCCS(=O)(=O)[O-],3.78,,,,,335.25,0,3,15,92.8676,57.2,3.919
OCC(O)C(O)CO,-2.29,,,,,122.06,4,4,3,26.1852,80.92,-2.3072
O=S(=O)(O)C(F)(F)F,0.42,,,,,149.96,1,2,0,17.6036,54.37,0.394
COCCOC1C(O)C(COP(O)(=S)OC2C(COP(O)(=S)OC3C(COP(O)(=S)OC4C(COP(O)(=S)OC5C(COP(O)(=S)OC6CC(n7cnc8c(N)ncnc87)OC6COP(O)(=S)OC6CC(n7cnc8c(N)ncnc87)OC6COP(O)(=S)OC6CC(n7cnc8c(=O)[nH]c(N)nc87)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cnc8c(N)ncnc87)OC6COP(O)(=S)OC6CC(n7cc(C)c(N)nc7=O)OC6COP(O)(=S)OC6CC(n7cnc8c(N)ncnc87)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cc(C)c(=O)[nH]c7=O)OC6COP(O)(=S)OC6CC(n7cnc8c(=O)[nH]c(N)nc87)OC6COP(O)(=S)OC6C(COP(O)(=S)OC7C(COP(O)(=S)OC8C(COP(=O)(S)OC9C(COP(O)(=S)OC%10C(CO)OC(n%11cc(C)c(=O)[nH]c%11=O)C%10OCCOC)OC(n%10cc(C)c(N)nc%10=O)C9OCCOC)OC(n9cc(C)c(=O)[nH]c9=O)C8OCCOC)OC(n8cc(C)c(=O)[nH]c8=O)C7OCCOC)OC(n7cnc8c(=O)[nH]c(N)nc87)C6OCCOC)OC(n6cnc7c(N)ncnc76)C5OCCOC)OC(n5cc(C)c(=O)[nH]c5=O)C4OCCOC)OC(n4cc(C)c(N)nc4=O)C3OCCOC)OC(n3cc(C)c(N)nc3=O)C2OCCOC)OC1n1cc(C)c(N)nc1=O,,0.06,,,4.547964422,7178.06,44,180,156,1639.9687,2447.05,-4.91626
O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cnc(N2CCC(O)C2)c(-c2ccn[nH]2)c1,3.4,0.03,,,20.0050889,449.11,3,6,6,110.4787,103.37,3.4629
CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,5.03,,,,,468.11,0,6,10,118.853,71.06,5.4849
CC(C)(C)c1nnc(NS(=O)(=O)c2ccccc2)s1,2.66,,,,,297.06,1,5,3,75.8595,71.95,2.6364
CCCCN(CCCC)CCCOC(=O)c1ccc(N)cc1,3.03,,,,,306.23,1,4,11,92.0099,55.56,3.7179
Cc1cc(C(C)(C)C)c(O)c(C)c1CC1=NCCN1,2.98,0.429,,,,260.19,2,3,2,80.2895,44.62,2.85074
Clc1cc(Cl)c2c(c1)N=C1CCCCCN1C2,3.55,,,,,268.05,0,2,0,72.435,15.6,4.413
O=CC1CC1,0.6,,,,,70.04,0,1,1,18.788,17.07,0.5953
CCN(CCC#N)c1ccccc1,2.03,,,,,174.12,0,2,4,54.559,27.03,2.42658
CC(C)c1ncc([N+](=O)[O-])n1C,1.36,,,,,169.09,0,4,2,43.9514,60.96,1.4517
NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O,-0.51,0.14,,,,304.07,2,3,8,79.4102,66.56,1.925
O.O=C1O[Bi]Oc2ccccc21,1.91,0.1,,,,363.01,0,3,0,41.8533,67.03,-0.0547
c1ccc2[nH]c(-c3cscn3)nc2c1,2.47,0.1382,0,,,201.04,1,3,1,57.2017,41.57,2.6864
CC(C)C(CCC(C)C1CCC2C3C(O)CC4CC(NCCCNCCCCN)CCC4(C)C3CCC12C)OS(=O)(=O)O,4.94,,,,,627.46,5,7,16,173.8302,133.91,5.5532
CCN(CCC#N)c1cccc(C)c1,2.52694,,,,,188.13,0,2,4,59.296,27.03,2.735
Oc1ccc(C(=C(Cl)Cl)c2ccc(O)cc2)cc1,4.42,,,,,280.01,2,2,2,73.9416,40.46,4.2923
CCCCCCCC[N+](CCCCCCCC)(CCCCCCCC)CCCCCCCC,5.47,,,,,466.53,0,0,28,153.2324,0,11.2452
CC(C)CC(CN)CC(=O)O,-1.99,1,,,,159.13,2,2,5,44.2522,63.32,1.0821
CCC(C)(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2,4.65,,44.6,113.47578,,410.11,0,4,4,105.454,52.6,5.9436
OC(CN1CCCCC1)c1cc(-c2ccccc2)on1,2.88,,,,,272.15,1,4,4,77.1898,49.5,2.8609
CCOP(=S)(OCC)ON=C(C#N)c1ccccc1,2.96,,,,,298.05,0,6,7,77.214,63.84,3.22838
CCO[Si](CCCS)(OCC)OCC,2.88,,,,,238.11,1,4,9,63.909,27.69,2.3547
CCCCCCOc1cc(C)c(O)c(C)c1C,5.1,,,,,236.18,1,2,6,71.9548,29.46,4.27656
COc1ccccc1N1CCN(CCCC(=O)c2ccc(F)cc2)CC1,3.6,,,,,356.19,0,4,7,101.6115,32.78,3.6194
CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(CNS(N)(=O)=O)C3)C(C)C12,-0.84,0.92,,,1.460364106,420.11,5,7,7,98.5272,162.06,-1.6031
Cc1c(C(N)=O)cc([N+](=O)[O-])cc1[N+](=O)[O-],0.36,,,,,225.04,1,5,3,53.0057,129.37,0.91032
O=C(O)c1ccccc1S,2.39,,,,,154.01,2,2,1,40.6533,37.3,1.6735
Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1,4.02,0.00685,125,318.0375,,336.06,2,2,2,69.1036,40.46,4.5085
Nc1c(Br)cc(Br)cc1Br,3.89997,,,,,326.79,1,1,0,53.9544,26.02,3.5563
CCC=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(COC(N)=O)CSC12)c1csc(N)n1,1.48,,,,,567.15,3,12,9,138.8845,193.24,1.358
Cc1cccc2sc(N)nc12,2.05,,,,,164.04,1,3,0,48.7694,38.91,2.18692
CCC(OC(C)=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1,4.27,0.2,,,12.68382353,353.24,0,3,8,107.275,29.54,4.6546
COC1C(OC(N)=O)C(O)C(Oc2ccc3c(c2C)OC(=O)C(=NC(=O)c2ccc(O)c(CC=C(C)C)c2)C3O)OC1(C)C,2.34,,,,,612.23,4,11,7,155.6213,196.43,2.79662
CCC(C)C1CCCCC1=O,3.24,,,,,154.14,0,1,2,46.42,17.07,2.7918
O=C(O)CNC(=O)c1ccccc1I,0.98,,,,,304.95,2,2,3,59.128,66.4,1.1056
COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,3.98,0.02,2.336,5.9434848,17.33180612,551.18,2,10,10,144.6573,145.65,4.2039
CC1=CC(C)(C)Nc2ccccc21,2.78,,,,,173.12,1,1,0,57.7947,12.03,3.294
CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1,3.52,,,,,352.22,1,3,6,105.0828,43.78,3.6276
CCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,5.69,,,,,332.33,0,0,15,108.1994,0,6.9641
CNC(=O)OCC[N+](C)(C)C,0.72,,,,,161.13,1,2,3,43.3071,38.33,0.0486
CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3C(=O)OC)nn12,1.64,,,,,429.03,1,9,6,95.509,124.78,1.9029
CC(Cn1cnc2c(N)ncnc21)OCP(=O)(O)O,-0.44,0.93,,,0.789239708,287.08,3,7,5,67.1935,136.38,-0.0512
CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)[O-].CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC(O)CC(O)CC(=O)[O-].[Ca+2],2.14,,,,,1000.28,4,16,20,245.8548,287.5,1.7532
Oc1ccc2c(c1)CCC2,2.99,,,,,134.07,1,1,0,40.1318,20.23,1.8809
CC1CC(O)c2ccsc2S1(=O)=O,1.16,,,,,218.01,1,4,0,50.5436,54.37,1.3474
O=C(c1ccc(O)cc1)c1ccc(O)cc1O,2.71,0.0196,21.1,53.68473,,230.06,3,4,2,61.3109,77.76,2.0344
Cc1ccc(O)c(C(=O)c2ccccc2)c1,3.44,,,,,212.08,1,2,2,62.7183,37.3,2.93162
CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0.94,,,,,261.06,1,5,2,66.9643,77.76,1.4483
CC(N)C(=O)NC(C)C(=O)NC1C2CN(c3nc4c(cc3F)c(=O)c(C(=O)O)cn4-c3ccc(F)cc3F)CC21,2.85,,,,,558.18,4,8,7,136.5511,159.65,0.9039
O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1,3.76,0.0012,,,408.3806818,412.11,1,5,4,115.7627,48.47,3.809
OCc1c2ccccc2cc2ccccc12,3.04,,,,,208.09,1,1,1,67.3768,20.23,3.4853
COc1cccc(OC)c1C(=O)O,0.67,,,,,182.06,1,3,3,46.5053,55.76,1.402
Cc1cnc(C)c(C)n1,0.95,,,,,122.08,0,2,0,36.243,25.78,1.40186
N#Cc1ccc(CC(=O)c2cccc(C(F)(F)F)c2)cc1,3.63,,,,,289.07,0,2,3,70.6355,40.86,4.00248
NCCNc1cccc2ccccc12,1.79,,,,,186.12,2,2,3,61.4921,38.05,2.2104
NCCCCC(NC(=O)C1CCCN1C(=O)C1CSSCC(NC(=O)CNC(=O)CNC(=O)CN)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)NCC(N)=O,1.05,,,,,1226.5,16,19,25,307.5458,512.85,-6.9805
O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,2.19,0.13,,,,281.08,1,4,2,78.6741,84.6,2.3843
CCCC[Sn](CCCC)(CCCC)CCCC,10.21,,,,,348.18,0,0,12,84.614,0,6.6356
CCCC[Sn](Cl)(CCCC)CCCC,4.983,,782,1989.6426,,326.08,0,0,9,70.752,0,5.571
O=C(O)CN(CC(=O)O)CC1=CC2C(=CC1=O)Oc1cc(O)c(CN(CC(=O)O)CC(=O)O)cc1C21OC(=O)c2ccccc21,1.73,,,,,622.14,5,11,12,148.2955,228.51,0.6502
Cc1ccc2oc(CN(Cc3ccccc3)C(=O)Nc3c(F)cc(F)cc3F)c(-c3ccc(Cl)cc3)c2c1,6.58,,,,,534.13,1,2,6,142.4207,45.48,8.71322
COC(=O)c1cccc(C(=O)OC)c1,1.91,,,,,194.06,0,4,2,49.121,52.6,1.2598
Oc1ccc(Cl)c2c1CCC2,2.77,,,,,168.03,1,1,0,45.1418,20.23,2.5343
Nc1ccn(C2COC(CO)O2)c(=O)n1,-1.53,,,,,213.07,2,7,2,49.8572,99.6,-1.3107
CC(C(O)c1ccccc1)N(C)CCOC(c1ccccc1)c1ccccc1,4.19,,,,,375.22,1,3,9,114.1728,32.7,4.8465
Clc1cccc(C(c2ccc3nc[nH]c3c2)n2ccnc2)c1,3.81,,,,,308.08,1,3,3,87.0137,46.5,4.0505
COC(=O)c1nc(Cl)c(Cl)nc1N,0.17,,,,,220.98,1,5,1,47.8039,78.1,1.1522
CC(C)CC(NC(=O)C(COC(C)(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(Cc1c[nH]cn1)NC(=O)C1CCC(=O)N1)C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NNC(N)=O,1.56,,,,,1268.64,18,16,31,327.7782,493.39,-2.89603
COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1,4.03,0.07996,6.188,15.7441284,,380.17,2,4,6,96.7244,42.52,4.1767
O=C(O)C1C2CCC(O2)C1C(=O)O,1.91,0.867,0,,,186.05,2,3,2,40.1466,83.83,-0.0508
COc1ncc(F)c2nc(S(=O)(=O)Nc3c(F)cccc3F)nn12,1.51,,,,,359.03,1,7,4,74.4585,98.48,1.351
CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12,2.52,0.00648,3.442,8.7574806,,404.99,1,7,5,89.1795,98.48,2.7697
Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)O)c3cc(S(=O)(=O)O)cc(S(=O)(=O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(=O)(=O)O)c5cc(S(=O)(=O)O)cc(S(=O)(=O)O)c45)ccc3C)c2)c1,4.51,0.003,,,,1296.05,12,17,16,306.4798,483.75,6.74324
Nc1nnc(N)[nH]1,-1.61,,,,,99.05,3,4,0,25.2075,93.61,-1.0309
Cc1ccc(Cl)c(OCC(O)CNC(C)(C)C)c1,2.97,,,,,271.13,2,3,5,75.4465,41.49,2.77622
CC1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21,1.63,0.34,,,3.062111729,406.16,1,7,0,106.8069,110.06,2.80068
CC(C)(N)CC(=O)NC1CCc2ccccc2N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C1=O,0.88,0.06,,,,509.25,3,6,7,145.8168,129.89,3.6253
Cc1c(C)c([N+](=O)[O-])c(C(C)(C)C)c([N+](=O)[O-])c1C,4.51,,,,,266.13,0,4,2,72.6618,86.28,3.72576
NC(=O)c1ccncc1,-0.28,,,,,122.05,1,2,1,32.7549,55.98,0.1805
N#Cc1cscn1,0.96,,,,,109.99,0,3,0,26.829,36.68,1.01478
CC(=O)C1CCC2C3CC=C4CC(O)CCC4(C)C3CCC12C,4.22,,,,,316.24,1,2,1,91.8808,37.3,4.5153
S=C1N=CCC=N1,-1.11,,,,,112.01,0,1,0,34.199,24.72,0.8166
CCOc1nc2cccc(C(=O)OC(C)OC(=O)OC3CCCCC3)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,4.36,0.01,,,13.08103788,610.25,1,11,10,164.3702,143.34,6.3191
O=C1c2ccccc2S(=O)(=O)N1CCCCNCC1CCc2ccccc2O1,1.69,,,,,400.15,1,5,7,105.947,75.71,2.5947
CC(=O)OCC(=O)C12N=C(C)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C,2.34,0.6,,,,441.22,1,7,3,115.7418,102.26,2.5632
N#Cc1ccnc(N2C(=O)CCC2C(=O)N(c2cncc(F)c2)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1,3.01,0.06,,,8.247274814,582.14,1,6,7,141.4457,119.29,4.32458
Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0.35,,,,,249.06,2,4,3,65.8999,85.08,1.4646
CC(=O)NS(=O)(=O)c1ccc(N)cc1,-0.95,,,,,214.04,2,4,2,51.8569,89.26,0.0936
C[Si](Cl)(c1ccccc1)c1ccccc1,4.57,,,,,232.05,0,0,2,69.623,0,2.6149
O=S(O)CNc1ccc(S(=O)(=O)c2ccc(NCS(=O)O)cc2)cc1,0.78,,,,,404.02,4,6,8,96.8576,132.8,1.7016
CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,6.86,0.004,3.98,10.126314,1771.956857,514.24,1,5,7,156.1123,72.94,7.26442
CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,2.82,,,,,558.22,2,11,10,146.719,162.16,4.17002
CCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,0.73,0.01,,,5.83400974,446.21,3,7,8,122.5778,129.81,3.6566
CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C,9.99,,,,,568.43,2,2,10,184.1716,40.46,10.5474
CCCCCCCCCCCCCCCC(=O)OC1CC(C)=C(C=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC2=C(C)CC(OC(=O)CCCCCCCCCCCCCCC)CC2(C)C)C(C)(C)C1,6.93,,,,,1044.89,0,4,40,332.542,52.6,22.6118
CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2ccc(F)c(F)c2)CC1,3.64,0.003,,,214.3640351,433.16,1,6,7,115.3448,48.83,3.915
Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC2COC2)n1,1.1,0.06084,3.107,7.9051401,,406.09,2,8,5,97.3107,136.58,1.15944
CC(C)(O)CNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1,4.59,0.015,,,4.113495746,473.14,3,8,6,105.3692,108.74,4.2926
CC(C)n1nccc1-c1ncccc1COc1cccc(O)c1C=O,2.85,0.002,,,300.0763335,337.14,1,6,6,93.6693,77.24,3.6231
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2O,1.75,0.24,,,,426.21,1,7,4,113.5138,84.39,3.08132
CC(C)OP(C)(=O)OC(C)C,1.03,0.9727,0,,,180.09,0,3,4,45.9725,35.53,2.6593
COC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,1.88,0.006681,5.691,14.4796113,,506.97,2,9,5,100.9547,149.47,1.09022
COC(C)(OC)OC,0.8,,,,,120.08,0,3,3,29.432,27.69,0.5993
NC(=O)CI,-0.19,,,,,184.93,1,1,1,28.0814,43.09,-0.0933
CC1(C)OCC(COC(=O)CCc2ccc(OCC(O)CNCCNC(=O)N3CCOCC3)cc2)O1,0.29,,,,,509.27,3,9,13,130.7882,127.82,0.685
OC1CCCCC1c1ccccc1,2.86,,,,,176.12,1,1,1,53.6578,20.23,2.7051
N=C(N)c1ccc(C(=O)NC(Cc2ccc(O)cc2)C(=O)N2CCC(OCC(=O)O)CC2)cc1,-0.49,0.94,,,,468.2,5,6,9,123.7129,166.04,1.10957
C=CC(C)(CCC=C(C)C)OC(=O)CC,4.37,,,,,210.16,0,2,6,63.65,26.3,3.6307
CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2ccccc2)CC1,4.54,,,,,350.24,0,2,6,108.422,23.55,4.5252
CCCCCCCCCC(=O)N(C)C,2.88,,,,,199.19,0,1,8,61.304,20.31,3.2153
CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21,5.63,0.01,,,153.5018844,509.09,3,5,5,133.4011,88.05,5.6707
CC(C)C(O)C(C)(C)CO,1.24,,,,,146.13,2,2,3,41.7116,40.46,1.0218
CCCCCC=CCC=CCCCCCCCC(=O)NC(C)c1ccccc1,7.4,,,,,383.32,1,1,16,122.3577,29.1,7.6773
CCOC(=O)C1(c2ccccc2)CCN(CCc2ccc(N)cc2)CC1,2.85,,,,,352.22,1,4,6,104.9854,55.56,3.4082
Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,2.82,0.008,7,17.8101,130.1397485,316.09,1,5,5,84.2943,83.21,3.7232
CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,1.61,0.86,,,28.45126175,269.16,1,4,5,79.6807,49.74,1.9118
Cl[In](Cl)Cl.O.O,-3.37,,,,,255.83,0,0,0,30.5406,63,0.0383
c1coc(Cn2cccc2)c1,1.93,,,,,147.07,0,2,2,42.242,18.07,2.1294
CC(C=CC1(O)C(C)=CC(=O)CC1(C)C)=CC(=O)O,1.69,,,,,264.14,2,3,3,72.6446,74.6,2.2499
CCN(Cc1cccnc1)C(=O)c1cccc(Cl)c1C1(C)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc21,5.72,,,,,603.17,0,5,9,164.7455,71.97,6.9207
O=C(O)c1ccc2c(c1)nc(C(=O)NC1CCN(C3CC3)CC1)n2Cc1cc(-c2ccc(Cl)s2)on1,3.76,,,,,525.12,2,8,7,135.7035,113.49,4.5093
COc1cc(C(=O)N2CCCCCCC2)cc(OC)c1OC,2.95,,,,,307.18,0,4,4,85.0865,48,3.1187
CCC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12,3.32,0.22,,,,326.2,1,4,4,95.1208,45.59,3.3972
CC(C)C1=CC2=CCC3C(C)(C(=O)O)CCCC3(C)C2CC1,3.92,,,,,302.22,1,1,2,89.5358,37.3,5.2062
O=C1C2(Cl)C3(Cl)C4(Cl)C(Cl)(Cl)C5(Cl)C3(Cl)C1(Cl)C5(Cl)C24Cl,5.41,,,,,485.68,0,1,0,88.116,17.07,4.6182
Nc1nc(=O)n(C2CSC(CO)O2)cc1F,-0.43,0.96,,,1.573682982,247.04,2,7,2,56.3212,90.37,-0.455
COc1cc2c(cc1OC)C(C(C(=O)N(CCc1ccc(OC)c(OC)c1OC)CCc1ccc(OC)c(OC)c1OC)c1ccccc1)=NCC2,5.23,,,,,712.34,0,10,17,200.021,106.51,6.1984
CC(=O)C1C(C#N)CC2C3CC=C4CC(O)CCC4(C)C3CCC21C,2.58,,,,,341.24,1,3,1,96.3668,61.09,4.26498
CCCCCNC(=O)c1coc(C2C3CCC(O3)C2Cc2ccccc2CCC(=O)O)n1,4.61,,,,,440.23,2,5,11,118.59,101.66,4.1155
CON=C(C(=O)OC)c1ccccc1COc1ccccc1C,3.4,,,,,313.13,0,5,6,87.515,57.12,3.09752
COc1ccc(CNCC(O)COc2ccc3[nH]c(=O)ccc3c2)cc1OC,1.28,,,,,384.17,3,6,9,107.3232,92.81,2.0748
CN1CCCC1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12,3.54,0.15,,,,382.17,1,3,6,109.8535,53.17,3.821
CCCCCCCCC=CCCCCCCCCO,7.61,,,,,268.28,1,1,15,86.5378,20.23,6.0162
CCCCCCCCCCCCCCCCN,6.62,,,,,241.28,1,1,14,79.3664,26.02,5.4264
COCCOCCOCCOCCOC,-0.29,,,,,222.15,0,5,12,56.209,46.15,0.329
NCCCCCCNCCCCCCN,2.58,,,,,215.24,3,3,12,67.9145,64.07,1.6142
CCCCOCCOCCOCCO,0.82,,,,,206.15,1,4,11,54.4508,47.92,0.8286
CCCCCCNCCCCCC,5.5,,,,,185.21,1,1,10,61.1537,12.03,3.7366
CCCCCCCCCCCCBr,6.23,,,,,248.11,0,0,10,65.638,0,5.3022
CCCCCCCCCOC(C)=O,4.22,,,,,186.16,0,2,8,54.626,26.3,3.3001
CCCCCCCCCO,3.72,,,,,144.15,1,1,7,45.0788,20.23,2.7293
CCCCOCCCC,3.21,,,,,130.14,0,1,6,40.635,9.23,2.6032
Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O,2.19,,,,,354.04,3,4,3,88.3592,109.49,2.56214
CCCCCCOC(C)=O,2.96,,,,,144.12,0,2,5,40.775,26.3,2.1298
CCCCCCCCCCCCCCCC(=O)OC(C)C,8.07,,,,,298.29,0,2,15,91.54,26.3,6.4193
C=C(C)C(=O)OCCCCCCCCCCCC,6.57,,,,,254.22,0,2,12,77.617,26.3,5.0266
CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(=O)NO)CC(C)C,0.36,,,,,388.21,5,4,9,105.4913,123.32,1.499
CCCCCCCCCCOS(=O)(=O)O,2.47,,,,,238.12,1,3,10,60.1106,63.6,2.9465
CCCNCCC,1.67,,,,,101.12,1,1,4,33.4517,12.03,1.396
CC=CC=CC=O,1.66,,,,,96.06,0,1,2,30.018,17.07,1.3176
CCCCCCC,4.66,,,,,100.13,0,0,4,34.433,0,2.9767
CC(=CC=CC(C)C(=O)O)C1CNC(C(=O)O)C1CC(=O)O,-0.46,0.92,,,,311.14,4,4,7,78.3561,123.93,0.9731
CCCCCCCCC=CCCCCCCCC(=O)OCCCC,9.08,,,,,338.32,0,2,18,105.319,26.3,7.3672
O=C(O)CNCC(=O)O,-2.02,,,,,133.04,3,3,4,28.1413,86.63,-1.2548
CCCCCC(=O)O,1.92,,,,,116.08,1,1,4,31.7778,37.3,1.6513
CCOC(=O)NC(C)(C)Cc1ccc(Cl)cc1,3.1,,,,,255.1,1,2,4,69.3927,38.33,3.4072
CCCCc1ccc2[nH]c(NC(=O)OC)nc2c1,2.71602,,,,,247.13,2,3,4,70.7334,67.01,3.0838
NC(=S)NNC(N)=S,-0.16,,,,,150,4,2,0,39.8422,76.1,-1.4322
CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1,3.2,0.1375,29,73.7847,,363.07,0,5,5,79.428,55.32,3.5164
CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,2.75,0.96,6.3,16.02909,3.583054315,501.2,1,13,11,121.1589,166.98,2.7025
CC(C)Nc1ccc(NC(C)C)c2c1C(=O)c1ccccc1C2=O,3.46,0.00728,0,,,322.17,2,4,4,97.2664,58.2,4.1026
CCCCCCCCOS(=O)(=O)O,1.35,,,,,210.09,1,3,8,50.8766,63.6,2.1663
CC(C)(O)C#CC(C)(C)O,0.99,,,,,142.1,2,2,0,40.3716,40.46,0.5316
C1=CCCC1,2.63,,,,,68.06,0,0,0,22.991,0,1.7265
ClCCCCl,2,,,,,111.98,0,0,2,26.057,0,1.8541
C1CC(COCC2CO2)CCC1COCC1CO1,1.88,,,,,256.17,0,4,8,66.566,43.52,1.6236
CC(=O)NCCO,-1.15,,,,,103.06,2,2,2,25.7695,49.33,-0.8852
CCCc1cc(C(N)=S)ccn1,1.07,,,,,180.07,1,2,3,54.1194,38.91,1.6683
C=C1C(CO)C(O)CC1n1cnc2c(=O)[nH]c(N)nc21,-0.6,0.87,,,1.360646389,277.12,4,7,2,71.9377,130.05,-0.8278
C=CCOC(=O)CCCCCC,3.57,,,,,170.13,0,2,7,49.915,26.3,2.686
CCCCCCCCCCCC(=O)OCC(O)CO,4,,,,,274.21,2,4,13,75.8956,66.76,2.8037
COC(=O)C(N)Cc1ccc(O)c(O)c1,-0.21,,,,,211.08,3,5,3,53.467,92.78,0.1406
CCCCC(CC)COC(=O)C=CC(=O)OCC(CC)CCCC,6.18,,,,,340.26,0,4,14,97.67,52.6,5.0618
CCCC(=O)c1cc(O)c(O)cc1O,1.7,,,,,196.07,3,4,3,50.6749,77.76,1.7862
CCCOC(=O)Cc1ccc(OCC(=O)N(CC)CC)c(OC)c1,2.45,,,,,337.19,0,5,10,91.371,65.07,2.4381
C=C(C)C(=O)OCCCCCC,3.58,,,,,170.13,0,2,6,49.915,26.3,2.686
O=C1C=CCC=N1,-0.58,,,,,95.04,0,1,0,27.256,29.43,0.5437
COC(=O)CC(C)=N,0.51,,,,,115.06,1,3,2,30.0337,50.15,0.58917
CC#CC(=O)N1CCCC1c1nc(-c2ccc(C(=O)Nc3ccccn3)cc2)c2c(N)nccn12,0.49,0.025,,,,465.19,2,7,4,132.1636,118.51,3.3126
CC(=O)O[Al]OC(C)=O.O,2.69,,,,,163.02,0,4,2,32.8998,84.1,-1.1779
CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O,3.42,,,,,240.07,1,5,2,60.1156,106.51,2.5061
CCOC(=O)CC(C)=O,0.25,,,,,130.06,0,3,3,31.931,43.37,0.5286
CCCCC(CC)CN1CN(CC(CC)CCCC)CC(C)(N)C1,5.7,,,,,339.36,1,3,12,107.2174,32.5,4.7117
CCc1cccc(CC)c1,4.57,,,,,134.11,0,0,2,45.198,0,2.8114
COC(CC(C)CCCC(C)(C)O)OC,2.62,,,,,218.19,1,3,8,61.7358,38.69,2.5727
CC1CNCC(C)O1,1.04,,,,,115.1,1,2,0,32.8787,21.26,0.3832
O=C1CC=NC(=S)N1,-0.28,,,,,128,1,2,0,33.8497,41.46,-0.138
Nc1cccc(N)n1,0.68,,,,,109.06,2,3,0,33.0618,64.93,0.246
CC(C)C(=O)OCC(=O)C12OC(C3CCCCC3)OC1CC1C3CCC4=CC(=O)C=CC4(C)C3C(O)CC12C,4.97,0.01,,,,540.31,1,7,5,143.2448,99.13,4.7039
O=C(O)CC(=O)O,-0.81,,,,,104.01,2,2,2,19.8886,74.6,-0.4543
CC(=O)C=C(C)C,1.06,,,,,98.07,0,1,1,30.112,17.07,1.5416
CCOC(C)=O,0.73,,,,,88.05,0,2,1,22.307,26.3,0.5694
CCNC1(c2cccs2)CCCCC1=O,2.43,,,,,223.1,1,3,3,63.1487,29.1,2.696
CCCC(=O)Cl,0.57,,,,,106.02,0,1,2,25.768,17.07,1.5519
Cl.OCc1ncccc1O,-2.10872,,,,,161.02,2,3,1,39.0726,53.35,0.7013
COP(=O)(OC)OC(C)=CC(=O)N(C)C,0,0.8457,1.887,4.8010941,,237.08,0,5,5,55.1605,65.07,1.3959
CCCCc1oc2ccc(NS(C)(=O)=O)cc2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1,6.74,0.02,,,,556.3,1,6,18,159.535,88.85,7.049
[Al+3].[Cl-].c1ccc2c(c1)C1=NC2=NC2[N-]C(=NC3=NC(=NC4[N-]C(=N1)c1ccccc14)c1ccccc13)c1ccccc12,3.52997,,,,,576.12,0,6,0,162.944,102.36,2.7026
CON=C(C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1,3.474,0.0072,466,1185.6438,,408.13,0,6,7,100.448,69.48,4.1697
CC1CC(=O)N=NC1c1ccc(N=NC(C#N)C#N)cc1,1.41,0.02,,,80.80621302,280.11,0,6,3,72.357,114.09,3.24576
CC12CCC(C[N+](C)(CCC[N+](C)(C)C)C1)C2(C)C,2.73,,,,,268.29,0,0,4,82.9138,0,2.9854
CC1CNc2c(cccc2S(=O)(=O)NC(CCCNC(=N)N)C(=O)N2CCC(C)CC2C(=O)O)C1.O,1.2422,,,,,526.26,6,6,9,136.2086,209.21,0.08787
C=CC(=O)OCCCC,2.36,,,,,128.08,0,2,4,36.064,26.3,1.5157
C=C(C)CCCC(C)CCO,3.71,,,,,156.15,1,1,6,49.5318,20.23,2.7513
CCCCCCC(O)CC=CCCCCCCCC(=O)OC,6.59,,,,,312.27,1,3,15,92.8578,46.53,5.1677
CCCCCCC(O)CCCCCCCCCCC(=O)OC,6.53,,,,,314.28,1,3,16,92.9518,46.53,5.3917
Cc1oc(-c2ccccc2)nc1CCC(=O)c1ccc(CC2SC(=O)NC2=O)cc1,3.31,,,,,420.11,1,6,7,114.3912,89.27,4.35962
CCCCOCCOC(=O)CCCCCCCCC(=O)OCCOCCCC,3.66,,,,,402.3,0,6,21,110.308,71.06,4.827
CCCCOCCOCCOC(=O)CCCCC(=O)OCCOCCOCCCC,3.15,,,,,434.29,0,8,23,113.478,89.52,3.2998
CCCC(=O)OCCC(C)CCC=C(C)C,5.08,,,,,226.19,0,2,8,68.313,26.3,4.1023
CCC(=O)OCCC(C)CCC=C(C)C,4.73,,,,,212.18,0,2,7,63.696,26.3,3.7122
CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,2.32,0.01655,20.42,51.954606,,359.04,0,5,4,76.4643,77.24,3.2053
CC(C)COC(=O)CCCCC(=O)OCC(C)C,3.92,,865,2200.8195,,258.18,0,4,9,70.062,52.6,2.9452
CCCCOC(=O)CCC(=O)OCCCC,2.44,,,,,230.15,0,4,9,60.968,52.6,2.4532
CC(CCOC(=O)c1ccccc1C(=O)OCCC(C)CC(C)(C)C)CC(C)(C)C,8.49712,,,,,418.31,0,4,10,122.713,52.6,6.925
Cl[Pt]Cl.NCCN,5.88,,,,,324.97,2,2,1,29.8148,52.04,0.2803
O=C(NCO)NCO,-1.19,,,,,120.05,4,3,2,25.839,81.59,-1.8148
CCc1cccc(CC)c1NC(=O)C(=O)O,3,,,,,221.11,2,2,3,61.4635,66.4,1.8345
CCc1cccc(CC)c1N(COC)C(=O)CS(=O)(=O)O,2.27,,,,,315.11,1,4,7,80.9756,83.91,1.6361
CC(C)OC(=S)S,0.53,,,,,136,1,2,1,37.805,9.23,1.6261
Cc1ccc(C(C)NC(=O)C(NC(=O)OC(C)C)C(C)C)cc1,2.64,,,,,320.21,2,3,6,91.1154,67.43,3.33142
CC(C)OC(=S)[S-].[K+],-1.56105,,,,,173.96,0,3,1,36.184,9.23,-1.7528
C=CC(=O)OCC,1.32,,,,,100.05,0,2,2,26.83,26.3,0.7355
N#CCC(=O)NN,-0.42,,,,,99.04,2,3,1,22.5601,78.91,-1.11002
O=NN1CCN(N=O)CC1,-0.85,,,,,144.06,0,4,2,34.736,65.34,-0.0332
CCCCCCCCCC1C(=O)NC(=O)NC1=O,2.8,,,,,254.16,2,3,8,67.7814,75.27,2.1093
CCCCCCCCC1C(=O)NC(=O)NC1=O,2.45,,,,,240.15,2,3,7,63.1644,75.27,1.7192
CCCCCC1C(=O)NC(=O)NC1=O,0.82,,,,,198.1,2,3,4,49.3134,75.27,0.5489
F[B-](F)(F)F.[K+],6.03,,,,,125.97,0,0,0,10.186,0,-1.696
C=CCc1ccc(OC)cc1,3.02,,,,,148.09,0,1,3,46.895,9.23,2.4237
CC(C)(C)CC(C)(C)c1ccc(O)cc1,4.87,0.01902,26.98,68.645214,,206.17,1,1,2,65.2048,20.23,4.106
CCOC(=O)Cc1ccc(-c2ccccc2)cc1,3.57,,,,,240.12,0,2,4,72.215,26.3,3.4592
CC(COc1ccc(C(C)(C)C)cc1)OS(=O)OCCCl,4.21,,,,,334.1,0,4,8,85.9984,44.76,3.6021
CN(C)c1ccc(N=NS(=O)(=O)O)cc1,1.12,,,,,229.05,1,4,3,56.8336,82.33,1.6391
N#CCc1ccc(Cl)cc1,2.47,,,,,151.02,0,1,1,40.769,23.79,2.40608
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O.O=S(=O)(O)O,-4.08,,,,,1300.72,20,20,29,330.3537,565.26,-5.8976
O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,3.55,,,,,362.2,1,3,4,104.9467,49.41,3.2732
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CN)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O.O=S(=O)(O)O.O=S(=O)(O)O,-6.59,,,,,908.21,19,25,9,180.8882,576.91,-10.8537
CC(=O)Nc1ccc(C(=O)CCl)cc1,1.58,,,,,211.04,1,2,3,55.7962,46.17,2.0665
CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O.Cl,2.48,,,,,1483.41,19,25,13,356.5397,530.49,0.528
CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O,1.25,0.7,,,0.704180743,1447.43,19,25,13,349.2917,530.49,0.1062
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O,-7.2,0.145,,,1.428322952,1202.75,18,18,29,316.1763,490.66,-5.2448
CC(=O)Nc1ncc([N+](=O)[O-])s1,1.3,,,,,187.01,1,5,2,43.0721,85.13,1.0097
CC(=O)Oc1ccc(C)cc1,2.11,,,,,150.07,0,2,1,42.488,26.3,1.92032
NC(=O)Nc1ccc(Cl)cc1,1.8,,,,,170.02,2,1,1,44.6581,55.12,1.8306
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1,-3.1,0.85,,,,477.32,8,12,7,119.931,199.73,-3.3275
CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1,2.82,0.12,,,,572.34,2,6,9,167.2789,86.9,4.73466
NCCN1CCNCC1,-0.7,,,,,129.13,2,3,2,38.3641,41.29,-1.1497
N#CCc1ccccc1,1.56,,,,,117.06,0,1,1,35.759,23.79,1.75268
Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2,3.6,,,,,313.1,1,4,0,88.6077,36.86,3.4292
CC(=[OH+])C=C(C)[O-].CC(=[OH+])C=C(C)[O-].CC(=[OH+])C=C(C)[O-].[Fe],0.43,,,,,356.09,0,3,3,79.1214,133.38,-0.5566
O=C(OCC1OC(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C(OC(=O)c2cc(O)c(O)c(OC(=O)c3cc(O)c(O)c(O)c3)c2)C1OC(=O)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1)c1cc(O)c(O)c(OC(=O)c2cc(O)c(O)c(O)c2)c1,-4,1,0,,,1700.17,25,46,21,382.802,777.98,4.8381
CC(=O)OCc1ccccc1,1.96,,,,,150.07,0,2,2,41.912,26.3,1.7497
O=C(O)C=Cc1ccccc1,2.13,0.0499,,,,148.05,1,1,2,43.1118,37.3,1.7844
COc1ccsc1CNCCC1(c2ccccn2)CCOC2(CCCC2)C1,3.19,0.23,,,36.43497758,386.2,1,5,7,109.4947,43.38,4.6926
CCOc1ccc(CC2=NCCc3cc(OCC)c(OCC)cc32)cc1OCC,3.31,0.12,,,,397.23,0,5,10,116.372,49.28,4.8693
ClCCOP(OCCCl)OCCCl,1.34,,,,,267.96,0,3,9,56.936,27.69,2.9795
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)Oc3ccccc3NC2=O)cc1,4.49,,,,,417.12,1,6,4,111.9817,90.93,3.8119
OCCN(CCO)CCN(CCO)CCO,-0.94,,,,,236.17,4,6,11,61.2232,87.4,-2.4404
CCC(C(=O)OCCN(CC)CC)c1ccccc1,3.82,,,,,263.19,0,3,8,78.221,29.54,3.0652
CC1C=CC=CCCC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,-1.77,,,,,925.5,12,17,3,237.0852,319.61,0.9357
O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+],-1.55745,,,,,503.05,0,13,16,74.355,210.37,-24.3381
CCCCc1cc2c(cc1OCc1ccccc1)N=CC(C(=O)OC)C2=O,3.28,,,,,365.16,0,5,7,103.8165,64.96,4.296
N#Cc1ccc(CC(N=NC(=O)Nc2ccc(OC(F)(F)F)cc2)c2cccc(C(F)(F)F)c2)cc1,6.23,,,,,506.12,1,4,6,116.0457,86.84,7.44378
CCC=CC(=O)O,0.89,,1.121,2.8521603,,100.05,1,1,2,27.0668,37.3,1.0372
CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O,3.66,,,,,294.19,1,3,11,78.4166,63.6,4.2171
CCN(CCO)CCO,-0.57,,,,,133.11,2,3,5,36.2856,43.7,-0.7071
[Au+].[C-]#N.[C-]#N.[K+],4.43,,,,,287.94,0,2,0,9.936,47.58,-2.80576
c1ccc(Sc2ccccc2)cc1,4.45,,,,,186.05,0,1,2,57.007,0,3.8378
Nc1ccc(Sc2ccc(N)cc2)cc1,2.18,,,,,216.07,2,3,2,65.8318,52.04,3.0022
CC(=[OH+])C=C(C)[O-].CC(=[OH+])C=C(C)[O-].CC(=[OH+])C=C(C)[O-].[Al],-5.61,,,,,327.14,0,3,3,84.8754,133.38,-0.9349
CC1CCCCN1CCCOC(=O)c1ccc(OC2CCCCC2)cc1,4.44,,,,,359.25,0,4,7,103.7285,38.77,4.8194
CCC(C)N,0.74,,,,,73.09,1,1,1,23.9404,26.02,0.7436
CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,4.14,0.002,,,,440.16,2,7,7,122.013,118.81,4.0286
CC(C)CCCC(C)NC(C)C,4.64,,,,,171.2,1,1,6,56.4227,12.03,3.1992
CCC(=O)OCC(COC(=O)CC)OC(=O)CC,1.59413,,,,,260.13,0,6,8,62.671,78.9,1.2146
CC(C)Nc1nc(Cl)nc(NC(C)C)n1,2.93,0.03651,14.6,37.14678,,229.11,2,5,4,62.3544,62.73,2.1656
CC(C=CC=C(C)C=CC(=O)O)=CC=CC=C(C)C=CC=C(C)C=CC(=O)O,4.58,,,,,380.2,2,2,10,115.9996,74.6,5.7218
CCC1=NC(=O)C(C(C)O)NC(=O)c2csc(n2)C23CCC(c4nc(C(=O)N=C(C)C(=O)N=C(C)C(N)=O)cs4)=NC2c2csc(n2)C(NC(=O)c2csc(n2)C(C(C)(O)C(C)O)NC(=O)C2CSC1=N2)C(C)OC(=O)c1cc(C(C)O)c2c(n1)C(O)C(C=C2)NC(C(C)CC)C(=O)NC(C)C(=O)N=C(C)C(=O)NC(C)C(=O)N3,1.43,,,,,1663.49,13,31,11,421.5173,564.06,2.2043
O=C(C=Cn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)NNc1cnccn1,3.07,0.05,,,37.27006083,443.09,2,7,5,94.5894,97.62,3.3867
CC(C)(C)c1cc(C=C2SC(=N)NC2=O)cc(C(C)(C)C)c1O,3.53,0.00678,0,,,332.16,3,4,1,96.9442,73.18,4.12587
O=S(=O)([O-])SSS(=O)(=O)[O-].[K+].[K+],-0.49,,,,,301.79,0,8,3,34.5764,114.4,-6.7038
COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,3.11,0.5097,5.464,13.9020552,,373.21,1,4,7,103.7738,41.93,3.831
[H]C([H])([H])Oc1cc2c(cc1OC([H])([H])[H])C1CC(=O)C(CC(C)C)CN1CC2,3.4,0.165,,,,317.2,0,4,4,90.133,38.77,3.2381
CN(C)CCc1c[nH]c2ccc(CC3COC(=O)N3)cc12,1.32,0.75,,,4.586309524,287.16,2,3,5,82.5324,57.36,1.9229
Oc1ccc(C2CNCc3c2ccc(O)c3O)cc1O,1.79,,,,,273.1,5,5,1,73.0929,92.95,1.7441
NC(=O)N(O)C1COc2cc(OCc3ccccc3)ccc21,2.57,,,,,300.11,2,4,4,78.6609,85.02,2.469
O=C(O)CN(CC(=O)O)CC(=O)O,-1.62,,,,,191.04,3,4,6,39.3474,115.14,-1.4578
CCCCOCCOC(=O)c1cccnc1,2.2,,,,,223.12,0,4,7,60.2465,48.42,2.0551
CC(=O)NC1C(NC(=N)N)C=C(C(=O)O)OC1C(O)C(O)CO,-1.32,0.86,,,0.700109582,332.13,8,7,6,76.1337,198.22,-3.57583
CC1CCC(NC(=O)N(CCCl)N=O)CC1,3.3,,,,,247.11,1,3,4,63.1727,61.77,2.4969
O=C(Nc1ccc(C(=O)O)c(O)c1)c1ccccc1,3.04,,,,,257.07,3,3,3,69.4613,86.63,2.3427
CC(C)C(C)(N)C#N,0.66,,,,,112.1,1,2,1,33.0434,49.81,0.88338
NCCc1cc[nH]n1,-0.49,,,,,111.08,2,2,2,31.3461,54.7,-0.0891
CCCSC(=O)Cl,1.24,,,,,137.99,0,2,2,33.998,17.07,2.4884
CN(C)c1ccc(N=O)cc1,2.03,,,,,150.08,0,3,2,46.224,32.67,2.1505
CCNC1CN(CCCOC)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0.31,,,,,383.06,2,7,7,87.3617,118.8,0.0869
C=C(C)C1CCC(C)(O)CC1,3.04,,,,,154.14,1,1,1,47.3958,20.23,2.5037
CC1=C2N=C(C=C3N=C(C(C)=C4[N-]C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)([O-])OC4C(CO)OC(n5cnc6cc(C)c(C)cc65)C4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O.[CH2-]C1OC(n2cnc3c(N)ncnc32)C(O)C1O.[Co+3],2.22,,,,,1578.66,12,27,27,392.6172,584.23,2.17463
CC(=O)OC1C2(C)CCC(C2)C1(C)C,4.18,,,,,196.15,0,2,1,54.783,26.3,2.7643
CCC(=CC(=NO)C(N)=O)C(C)[N+](=O)[O-],0.11,3.07E-06,21.2,53.93916,,215.09,2,5,5,53.2463,118.82,0.3035
NS(=O)(=O)c1ccc(C(=O)O)cc1,0.5,,,,,201.01,2,3,2,44.7745,97.46,0.0322
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,3.89,0.1,13.63,34.678809,9.125874976,428.23,1,5,7,123.7587,87.13,4.7774
FC(F)OC(F)(F)C(F)Cl,2.1,,,,,183.97,0,1,3,22.785,9.23,2.3528
NCc1ccc(S(N)(=O)=O)cc1,-0.03,,,,,186.05,2,3,2,45.7066,86.18,-0.2073
OCc1cccc(Oc2ccccc2)c1,2.95,,,,,200.08,1,2,3,58.8808,29.46,2.9712
O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1,0.57,0.6559,2.807,7.1418501,,255.05,1,3,3,62.0891,83.66,0.6879
O=S(=O)([O-])[O-].[Cr+2],-0.84,0.05,,,,147.89,0,4,0,10.4746,80.26,-1.3405
Cl[Pt-2](Cl)(Cl)Cl.[NH4+].[NH4+],10.35,,,,,370.91,2,0,0,35.3816,73,3.5079
CC(C)c1ccc(C#N)cc1,2.44,,,,,145.09,0,1,1,45.246,23.79,2.68168
CC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCNC(=O)CCC(=O)N(O)CCCCCN,-0.03,,,,,560.35,6,9,23,141.2673,205.84,0.9221
COc1ccc2cccc(CCNC(C)=O)c2c1,2.53,,,,,243.13,1,2,4,72.8877,38.33,2.527
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1,5.41,,,,,427.23,1,3,4,129.3547,52.65,5.29062
CCCc1ncc(C[n+]2ccccc2C)c(N)n1,2.5,,,,,243.16,1,3,4,70.9154,55.68,1.65552
CCCCC(=O)N(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)C(C(=O)O)C(C)C,3.55,0.04,,,2.318548387,435.23,2,5,10,121.3865,112.07,4.1617
COC(=O)CCCCC(CCSSC(CCO)=C(C)N(C=O)Cc1cnc(C)nc1N)SC(C)=O,2.04,,,,,544.18,2,11,17,144.4012,135.71,4.09272
COCC1CC(c2ncc(-c3ccc4c(c3)COc3cc5c(ccc6nc(C7CCC(C)N7C(=O)C(NC(=O)OC)C(C)C)[nH]c65)cc3-4)[nH]2)N(C(=O)C(NC(=O)OC)c2ccccc2)C1,5.11,0.005,,,153.7433155,882.41,4,10,11,242.5598,193.1,7.7315
CCCCCCCCCCCCCCCC(=O)OCC(O)C1OC(=O)C(=O)C1O,4.39,,,,,414.26,2,7,17,108.1716,110.13,3.2272
Cl[Eu](Cl)Cl.O.O.O.O.O.O,3.13,,,,,365.89,0,0,0,39.2418,189,-2.8797
CCN(CC)CC(=O)Nc1c(C)cccc1C,2.35,0.296,5.062,12.8792466,74.14571244,234.17,1,2,5,72.3337,32.34,2.58374
O.O.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+4].[N-]=O.[Na+].[Na+],5.12,,,,,297.95,0,6,0,38.7936,221.32,-6.83985
F[B-](F)(F)F.[Na+],6.03,,,,,109.99,0,0,0,10.186,0,-1.696
CC1C(c2c(F)ccc(F)c2F)CC(NC(=O)c2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F,3.5,0.047,,,42.76692827,603.17,2,5,4,138.3479,104.29,3.9479
CC1C(c2ccccc2)CC(NC(=O)c2cnc3c(c2)CC2(C3)C(=O)Nc3ncccc32)C(=O)N1CC(F)(F)F,3.07,0.13,,,,549.2,2,5,4,138.4739,104.29,3.5306
CC(=O)Oc1cccc2c1C(=O)c1c(OC(C)=O)cc(C(=O)O)cc1C2=O,3.52,0.01,,,11.76350245,368.05,1,7,3,89.3263,124.04,2.0108
CCC(C)CO,1.29,,,,,88.09,1,1,2,26.5408,20.23,1.0248
CN(C)C(=S)[S-].CN(C)C(=S)[S-].[Zn+2],0.01,,,,,303.92,0,4,0,67.3,6.48,0.7571
CN(C)C(=S)SSC(=S)N(C)C,1.73,3.86E-08,816,2076.1488,,239.99,0,4,0,67.752,6.48,2.0608
CC(c1ncncc1F)C(O)(Cn1cncn1)c1ccc(F)cc1F,2.09,0.42,,,11.4547331,349.12,1,6,5,80.6818,76.72,2.1769
Cc1cc(=O)oc2cc(OC3SCC(O)C(O)C3O)ccc12,0.31,,,,,324.07,3,7,2,82.1154,100.13,0.63582
Oc1cc(O)c(Cl)cc1Cl,2.79,,,,,177.96,2,2,0,39.7916,40.46,2.4046
Cc1cc(C)c(N)cc1C,2.27,,,,,135.1,1,1,0,45.0654,26.02,2.19406
CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1,4.16,,,,,303.17,2,1,3,99.5204,39.12,4.88527
Cc1c(Cl)cccc1Nc1ccccc1C(=O)O,5.17,0.003,,,350.4749269,261.06,2,2,3,72.873,49.33,4.09022
Nc1ccc(O)c(N)c1,0.42,,,,,124.06,3,3,0,36.9316,72.27,0.5566
Cc1cccc2nccnc12,2.04,,,,,144.07,0,2,0,44.275,25.78,1.93822
Nc1ccccc1S,1.43132,,,,,125.03,2,2,0,38.1064,26.02,1.5575
CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(Cl)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,2.71,,,,,809.45,2,11,6,211.7036,158.13,5.7194
CC(=O)C(=O)CC(C)C,0.87,,,,,128.08,0,2,3,35.143,34.14,1.1906
Cc1ccccc1S,2.3,,,,,124.03,1,1,0,38.431,0,2.28372
COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc3c(c2)OC(c2ccccc2)n2c-3cc3cc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)ccc32)[nH]1)C(C)C,6.14,0.001,,,,881.42,4,10,11,243.4558,188.8,8.116
CCCCCCCC1CCCC1=O,3.96,,,,,182.17,0,1,6,55.724,17.07,3.7161
Cc1ncsc1CCO,1.06,,,,,143.04,1,3,2,37.6408,33.12,0.98632
Nc1nc2ccccc2s1,1.91,,,,,150.03,1,3,0,44.0324,38.91,1.8785
Cc1ccc2[nH]nnc2c1,1.03,,,,,133.06,1,2,0,38.6257,41.57,1.26632
COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,3.59,,,,,300.11,2,4,3,83.2954,76.66,3.78422
CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1,3.39,,,,,300.11,2,4,4,83.1754,76.66,3.8659
CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1,2.62,,,,,456.19,3,6,6,127.8774,110.43,2.7171
CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N,5.14,0.00874,8.2,20.86326,,310.24,2,2,6,102.0268,52.04,4.6914
Cc1ccc(C=O)s1,1.28,,,,,126.01,0,2,1,34.4435,17.07,1.86902
CCCCC(F)(F)C1(O)CCC2C(CC(=O)C2CCCCCCC(=O)O)O1,3.98,,,,,390.22,2,4,11,95.4706,83.83,4.3099
CC(=O)SCc1ccco1,2.12,,,,,156.02,0,3,2,40.684,30.21,2.0593
CCCCCCc1ccc(O)cc1O,3.45,,,,,194.13,2,2,5,57.6176,40.46,3.2206
O=C1C=CC(=O)N1c1ccc(Cc2ccc(N3C(=O)C=CC3=O)cc2)cc1,3.72,,,,,358.1,0,4,4,98.956,74.76,2.1362
O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,3.65,0.01078,5.092,12.9555756,,427.88,0,4,12,86.5455,44.76,4.6829
CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl,2.59,,,,,326,0,4,9,71.4075,44.76,4.0262
CCCCOC(=O)c1ccccc1,3.83,0.313,864,2198.2752,,178.1,0,2,4,51.6325,26.3,2.6435
C=CCc1ccccc1OCC(O)CNC(C)C,3.1,1,22.98,58.468014,,249.17,2,3,8,74.9835,41.49,2.1528
CC12CCC3C(CCC45OC4C(=O)C(C#N)CC35C)C1CCC2O,2.24,,,,,329.2,1,4,0,86.7238,73.62,2.84008
Nc1nc(NC2CC2)c2ncn(C3C=CC(CO)C3)c2n1,1.51,0.5,,,24.26948052,286.15,3,7,4,79.7499,101.88,1.0923
CCCCNc1ccc(C(=O)OCCN(C)C)cc1,3.51,,,,,264.18,1,4,8,78.6762,41.57,2.617
CCCOC(=O)c1ccc(C(=O)OCCC)nc1,3.56,0.865,592,1506.2256,,251.12,0,5,6,65.384,65.49,2.2152
Nc1ccc(C(=O)OCC(O)CO)cc1,-0.77,,,,,211.08,3,5,4,54.2295,92.78,-0.2212
Nc1ccc(N=Nc2ccccc2)c(N)n1,1.93,,,,,213.1,2,5,2,63.6798,89.65,2.6614
O=C(O)Cn1c(C(=O)Nc2nc(-c3ccccc3Cl)cs2)cc2ccccc21,3.28,,,,,411.04,2,5,5,110.087,84.22,4.7551
O=C(Oc1cccc(O)c1)c1ccccc1,3.29672,,,,,214.06,1,3,2,59.5073,46.53,2.6114
CC(NCCC(c1ccccc1)c1ccccc1)c1ccccc1,5.3,,,,,315.2,1,1,7,102.2037,12.03,5.5594
c1ccc(N=NNc2ccccc2)cc1,3.4,,,,,197.1,1,2,3,61.0227,36.75,3.7974
CCCC(=O)OC1(C(=O)CO)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,3.12,,,,,432.25,2,6,5,113.9236,100.9,3.1326
CC(=O)c1ccc(Cl)c(Cl)c1Cl,3.7,,,,,221.94,0,1,1,51.4765,17.07,3.8494
NC(=O)C1CC2(NC(=O)NC2=O)c2cc(F)ccc2O1,-1.39,,,,,279.07,3,4,1,62.9798,110.52,-0.5032
O=C(O)CC1CCC(NC(=O)Cc2cccs2)B(O)O1,1.86,0.67,,,0.252592699,297.08,3,5,5,74.2863,95.86,0.4488
CCCCc1nc2cccnc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,3.76,,,,,409.2,1,6,7,120.2917,85.17,4.6693
CCC(C)c1ccccc1,4.57,,,,,134.11,0,0,2,45.148,0,3.2001
CCOP(=S)(OCC)Oc1cnc2ccccc2n1,4.44,,,,,298.05,0,6,6,77.703,53.47,3.3061
c1ccc(Nc2ccc3ccccc3c2)cc1,4.38,,,,,219.1,1,1,2,73.6727,12.03,4.5834
CC(C)c1ccc2ncccc2c1,3.42,,,,,171.1,0,1,1,55.832,12.89,3.3582
COc1ccc(OC)c(OC)c1,1.96,,,,,168.08,0,3,3,46.098,27.69,1.7124
O=C(Nc1cccc([N+](=O)[O-])c1)c1cc2ccccc2cc1O,3.56,,,,,308.08,2,4,3,86.6624,92.47,3.7059
COc1ccccc1NC(=O)c1cc2ccccc2cc1O,3.97,,,,,293.11,2,3,3,86.56,58.56,3.8063
CCOC(=O)C1=NN(c2ccc(Cl)cc2Cl)C(C)(C(=O)OCC)C1,3.83,,,,,372.06,0,6,5,92.664,68.2,3.4444
O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,5.67,,,,,456.1,2,4,7,133.3884,58.2,6.9906
O=S(=O)(O)c1ccc2cc(O)c(S(=O)(=O)O)cc2c1,1.66,,,,,303.97,3,5,2,65.242,128.97,1.0388
O=[N+]([O-])[O-].O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Cr+3],-2.6,0.05,,,,237.9,0,9,0,31.0842,198.6,-0.7198
CC(C)(C)C(=O)CCl,2.07,,,,,134.05,0,1,1,35.182,17.07,1.8404
N#Cc1c(N(CC(=O)[O-])CC(=O)[O-])sc(C(=O)[O-])c1CC(=O)[O-].[Sr+2].[Sr+2],0.27,0.75,,,0.033183287,513.8,0,11,8,75.8105,187.55,-6.17972
CC(=NC#N)N(C)Cc1ccc(Cl)nc1,1.83,0.5732,0,,,222.07,0,3,2,59.436,52.28,2.06628
CCCC1C(=O)N2C(N(C)C)=Nc3ccc(C)cc3N2C1=O,0.5,0.004,,,,300.16,0,4,2,84.691,56.22,2.06422
CCOc1ccc(CC(CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])N(CC(=O)O)CC(=O)O)cc1.[Gd+3],-4.3,0.9,,,0.787107236,682.11,2,12,20,119.8486,213.94,-4.6787
CCC(=O)OC1C(N2CCCCC2)CC2C3CCC4CC(OC(C)=O)C(N5CCCCC5)CC4(C)C3CCC21C,6.62158,,,,,556.42,0,6,5,156.642,59.08,6.2114
Cl.Cl.O.O.O.O.O.O.O.O.O=[Zr],-1.23,,,,,321.94,0,1,0,44.0929,269.07,-5.8753
O=NN(O)c1ccccc1,1.01,,,,,138.04,1,3,2,36.5025,52.9,1.5636
Oc1ccc2ccccc2c1,2.7,6.98E-07,,,,144.06,1,1,0,45.6128,20.23,2.5454
COc1cccc(CCc2ccccc2OCC(CN(C)C)OC(=O)CCC(=O)O)c1,3.67,,,,,429.22,1,6,13,117.6428,85.3,3.1974
CSC(=O)c1cccc2nnsc12,3.1,0.0232,863,2195.7309,,209.99,0,5,1,55.2605,42.85,2.1945
NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O,0.36,,,,,330.99,3,5,1,61.6284,118.36,0.0141
NC(=O)N1C(=O)C(C(=O)c2cc(Cl)cs2)c2cc(F)c(Cl)cc21,2.59,,,,,371.95,1,4,2,84.8799,80.47,3.5858
CN1C(CCl)Nc2cc(Cl)c(S(N)(=O)=O)cc2S1(=O)=O,1.42,,,,,358.96,2,5,2,75.9047,109.57,0.5983
Cc1cccc([N+](=O)[O-])c1C(=O)O,1.87,,,,,181.04,1,3,2,44.7927,80.44,1.60142
COC(=O)Nc1c(N)nc(-c2nn(Cc3ccccc3F)c3ncc(F)cc23)nc1N,2.99,0.02,,,6.737754863,426.14,3,9,4,108.8665,146.86,2.5575
CCOc1cc(CC(=O)NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,4.02,0.015,0,,248.0134623,452.27,2,4,10,131.119,78.87,5.2199
C=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)(C)C)NC(=O)OC1CC1CCCCCc1nc3ccc(OC)cc3nc1O2)C(=O)NS(=O)(=O)C1CC1,3.35,0.012,,,,766.34,3,11,7,196.8129,195.22,3.3019
COc1ccccc1C=O,1.72,,,,,136.05,0,2,2,38.3815,26.3,1.5077
CC1CC(C)C(=O)C1=O,0.57,,,,,126.07,0,2,0,32.959,34.14,0.8005
CC(C)(C)NCC(O)c1ccc(O)cc1Cl,2.3,,,,,243.1,3,3,3,65.8323,52.49,2.4671
O=C(c1ccccc1)c1ccc(Cl)cc1,3.36,,,,,216.03,0,1,2,61.3265,17.07,3.571
Cc1ccc(C(=O)c2ccccc2)cc1,3.31,0.0188,118,300.2274,,196.09,0,1,2,61.0535,17.07,3.22602
CCCCCC=CCC(=O)OC,3.56,,,,,170.13,0,2,6,49.915,26.3,2.686
O=C(C(=O)c1ccccc1)c1ccccc1,3.38,,,,,210.07,0,2,3,61.545,34.14,2.7522
CCN(CC)C(C)C(=O)c1ccccc1,3.21,,,,,205.15,0,2,5,63.1555,20.31,2.5996
CC(CC(C)(C)C)CC(C)(C)C,5.00613,,,,,170.2,0,0,2,57.308,0,4.4949
O=C1OC2(c3cc(Br)c(O)c(Br)c3Oc3c2cc(Br)c(O)c3Br)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,8.34,,,,,779.55,2,5,0,138.8671,75.99,9.3294
CCC(C)(C#N)N=NC(C)(C#N)CC,1.61,,,,,192.14,0,4,4,53.474,72.3,2.82316
Nc1ccn(C2CSC(CO)O2)c(=O)n1,-1.38,0.94,,,2.308309916,229.05,2,7,2,56.3632,90.37,-0.5941
CC1=CCC2C(C1)C2(C)C,4.38,,,,,136.13,0,0,0,43.752,0,2.9987
Cc1ccc(NC(=O)C2CCCN(C(=O)c3c(C)cccc3F)C2c2ccc(NC3CCCC3)cc2)cc1C(F)(F)F,7.59,0.001,,,1658.49731,581.27,2,3,6,154.7699,61.44,8.04804
[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[Fe],-1.79343,,,,,195.91,0,0,0,19.6475,99.5,-0.19005
COc1cc(OC)cc(N(CCNC(C)C)c2ccc3ncc(-c4cnn(C)c4)nc3c2)c1,3.52,0.002,,,15.02619026,446.24,1,8,9,131.4307,77.33,4.1836
CCN(CC)C(=O)c1cccc(C)c1,2.18,0.3559,3.797,9.6607071,,191.13,0,1,3,58.4305,20.31,2.47702
C=CCOC(=O)C(C)(C)OC(=O)c1cc(-n2c(=O)cc(C(F)(F)F)n(C)c2=O)ccc1Cl,4.15,,,,,474.08,0,8,6,107.9425,96.6,2.873
CCOC(=O)c1cn2nc(OP(=S)(OCC)OCC)cc2nc1C,3.8,,,,,373.09,0,9,8,91.8455,84.18,2.89072
Cl[Au](Cl)Cl,3.47,,,,,301.87,0,0,0,17.559,0,2.066
O.O.O.O.O.O.O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Mg+2],2.78,,,,,256.02,0,6,0,48.1596,321.4,-5.8072
Nc1cccc2ccccc12,2.25,,,,,143.07,1,1,0,48.3604,26.02,2.422
Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,2.8,0.0133,22,55.9746,605.3302305,273.06,2,5,3,71.0375,100.67,2.54542
O=C(O)CC(O)(CC(=O)O)C(=O)O.Oc1cccc2cccnc12,-1.67,,,,,337.08,5,6,5,80.499,165.25,0.6919
CNCc1ccccc1,1.52,,,,,121.09,1,1,2,39.2057,12.03,1.406
CC(C(O)c1ccc(O)cc1)N1CCC(O)(c2ccccc2)CC1,3.26,0.63,,,,327.18,3,4,4,93.6744,63.93,2.7977
CC1=C2N=C(C=C3N=C(C(C)=C4[N-]C(C(CC(N)=O)C4(C)CCC(=O)NCC(C)OP(=O)([O-])OC4C(CO)OC(n5cnc6cc(C)c(C)cc65)C4O)C4(C)N=C1C(CCC(N)=O)C4(C)CC(N)=O)C(CCC(N)=O)C3(C)C)C(CCC(N)=O)C2(C)CC(N)=O.[CH3-].[Co+3],2.22,,,,,1343.59,9,19,26,338.0152,464.92,3.76313
CC(C)Oc1ccccc1N1CCN(Cc2cccc(C(=O)N3CCCCC3)c2)CC1,4.16,0.011,,,277.4627729,421.27,0,4,6,125.8925,36.02,4.4221
COC(=O)c1ccccc1N,1.88,0.224,246,625.8978,,151.06,1,3,1,42.1939,52.32,1.0554
O=C(O)COc1ccccc1CN=NC(=O)c1ccncc1,1.95,,,,,299.09,1,5,6,76.7003,101.21,2.3376
CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1,3.68,,,,,275.19,1,3,3,81.4009,52.32,3.8864
OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc(-c2ccc(OCC(F)(F)F)cc2)cn1,4.69,0.004,,,,527.12,1,7,8,113.1888,85.95,4.6342
CCC(C(=O)NC(=O)NC(C)=O)c1ccccc1,1.3,,,,,248.12,2,3,3,66.8294,75.27,1.5525
O=C(O)c1cccc(CC2COc3ccc(OCc4nc5cc(F)ccc5s4)cc3C2O)c1,4.58,,,,,465.1,2,6,6,121.4021,88.88,4.9973
Nc1cc(Cl)cc(C(=O)O)c1Cl,0.91,,0,,,204.97,2,2,1,47.8337,63.32,2.2738
CC(NCc1ccc(OCc2cccc(F)c2)cc1)C(N)=O,2.48,0.11,,,0.935446468,302.14,2,3,7,82.6701,64.35,2.3681
Fc1ccc(C2(Cn3cncn3)OC2c2ccccc2Cl)cc1,3.072,0.0575,0,,,329.07,0,4,4,83.378,43.24,3.7376
CCCCCCCCC=CCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,4.76,,,,,428.31,3,6,18,118.1714,96.22,4.0486
CCCCCCCCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,5.87,,,,,430.33,3,6,19,118.2654,96.22,4.2726
CCCCCCCCCCCC(=O)OCC(O)C1OCC(O)C1O,2.92,,,,,346.24,3,6,13,90.5634,96.22,1.932
CCC1CCC(CCC(=O)O)C1,3.23,,,,,170.13,1,1,4,47.9918,37.3,2.6775
Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O,2.23,0.24,,,2.141509681,425.05,1,7,4,94.8757,105.7,2.65458
O=C1CC2CC1C1CCCC21,2.5,,,,,150.1,0,1,0,42.052,17.07,2.0116
CC(C)=CCCC(C)=CC=NO,3.07,,,,,167.13,1,2,4,52.7005,32.59,3.1391
NS(=O)(=O)c1cc2c(cc1Cl)NC(C(Cl)Cl)NS2(=O)=O,0.62,,,,,378.9,3,5,2,76.0514,118.36,0.821
CCCCC(CC)COC(=O)CC#N,2.43,,,,,197.14,0,3,7,54.495,50.09,2.65968
CC(C)CP(=S)(S)CC(C)C,4.43,,,,,210.07,1,1,4,62.681,0,3.6227
CCCCNCC,1.67,,,,,101.12,1,1,4,33.4517,12.03,1.396
CON(C)C(=O)Nc1ccc(Br)c(Cl)c1,3.09,,,,,291.96,1,2,2,62.9427,41.57,3.1276
Cc1ccccc1S(=O)(=O)Cl,1.31281,,,,,189.99,0,2,1,44.2178,34.14,1.92252
Cc1ccc([N+](=O)[O-])c2c1O[Hg]2,3.92,,,,,353,0,3,1,38.0954,52.37,0.91842
CC1=CC(C)C(C)C(C=O)C1.CC1=CC(C)C(C=O)C(C)C1,2.59,,,,,304.24,0,2,2,92.512,34.14,4.8474
Cc1cc(O)c(Cl)c(C)c1Cl,2.47,,,,,190,1,1,0,47.6008,20.23,3.31584
Oc1ccc(Cl)cc1C1CCCC1,3.83,,,,,196.07,1,1,1,54.3258,20.23,3.7032
COc1cc(C(C)=O)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1,4.38,0.05,,,860.8822347,426.2,0,6,8,115.4925,64.8,4.8266
Nc1nc(=O)c2[nH]cc(Cc3cccnc3)c2[nH]1,0.76,0.86,,,,241.1,3,4,2,68.1698,100.45,0.8192
COc1cc(CC#N)cc(OC)c1OC,1.17,,,,,207.09,0,4,4,55.415,51.48,1.77848
O=S(=O)(O)c1ccccc1O,-0.51,,,,,174,2,3,1,37.9214,74.6,0.6389
O=C(O)CCCc1c[nH]c2ccccc12,2.3,,,,,203.09,2,1,4,58.8725,53.09,2.5752
C=CC(=O)O[Sn](CCCC)(CCCC)CCCC,6.86,,,,,362.13,0,2,11,81.188,26.3,5.0614
CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(NC(C)=O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,3.64,,,,,913.52,3,14,9,238.9033,178.93,5.5212
FB(F)F.O.O,1.79,,,,,104.03,0,0,0,16.3056,63,-0.7696
Nc1ccccc1C(=O)OCCc1ccccc1,2.26,,,,,241.11,1,3,4,71.2829,52.32,2.6683
O=C(OOC(=O)c1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl,4.22556,,,,,377.9,0,4,2,83.755,52.6,5.229
Nc1ccc(C(=O)Oc2ccccc2)c(O)c1,3.15,,,,,229.07,2,4,2,63.9197,72.55,2.1936
CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,3.35,0.03758,30.38,77.295834,,276.07,1,3,3,61.5661,72.24,3.2081
Nc1ccc(C(=O)O)c(O)c1,0.89,,,,,153.04,3,3,1,39.4785,83.55,0.6726
CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C,7.63,,,,,370.31,0,4,17,106.998,52.6,6.066
O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl,2.85,2.99E-06,,,,294.9,0,3,1,64.823,37.38,3.2585
O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl,2.52,,,,,298.93,0,3,1,65.088,37.38,2.9135
C=CC(=O)OCCCCCCCC(C)C,5.1,,,,,212.18,0,2,9,63.696,26.3,3.7122
CCN(CCC#N)c1ccc(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1,3.18,0.00145,0,,,391.06,0,6,7,101.8514,94.89,6.05698
COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,3.08,0.04344,0,,11.80111476,822.41,6,15,4,220.4792,220.15,4.33542
Cn1cc(C(=O)C2CCc3[nH]cnc3C2)c2ccccc21,2.69,,,,,279.14,1,3,2,81.3522,50.68,2.8892
CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCC(=O)OC)CC1,1.32,0.3,,,4935.416667,376.2,0,6,7,101.273,76.15,2.0003
COC(=O)C1C(C)=NC(C)=C(C(=O)OC(C)(C)CN(C)CCC(c2ccccc2)c2ccccc2)C1c1cccc([N+](=O)[O-])c1,5.34,,,,,611.3,0,8,12,174.1644,111.34,6.6919
CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1,4.71,0.003,,,,367.24,0,3,3,109.834,19.37,4.6886
[As+3].[As+3].[O-2].[O-2].[O-2],-0.46,,,,,197.83,0,0,0,13.5675,85.5,-1.118
O=P(NCCCl)(NCCCl)OC1OC(CO)C(O)C(O)C1O,,0.71,,,,382.05,6,7,9,79.9041,140.51,-1.4322
O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12,3.07,,,,,291.09,2,2,3,85.3025,66.4,3.7903
c1ccc2c(c1)sc1ccccc12,4.44,,,,,184.03,0,1,0,59.331,0,4.0545
c1ccc2c(c1)oc1ccccc12,4.12,,8.3,21.11769,,168.06,0,1,0,53.72,13.14,3.586
O=C(O)c1cc(-c2ccccc2)nc2ccccc12,3.55,,,,,249.08,1,2,2,74.1383,50.19,3.6
CC(C)NC(=O)c1ccc(C=O)cc1,2.03,,,,,191.09,1,2,3,54.4317,46.17,1.6373
O=C(Oc1ccccc1)c1ccc2ccccc2c1O,4.14,,,,,264.08,1,3,2,77.0133,46.53,3.7646
CC(C)CCCC(C)(C)O,2.91,,,,5.731477081,144.15,1,1,4,44.9868,20.23,2.5836
COC(=O)CCC[N+](C)(C)C.[Cl-],-1.51034,,,,,195.1,0,2,4,44.1494,26.3,-2.3502
Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,3,0.07,2,5.0886,52.46350365,312.14,1,5,0,94.0477,30.87,3.43922
CN(C)CCS,1.24,,,,,105.06,1,2,2,32.407,3.24,0.4778
CCC(c1ccccc1)c1noc(CCN(CC)CC)n1,4.1,,,,,287.2,0,4,8,84.366,42.16,3.4958
CCCCCCCCCCCCCCCCCC(=O)OCC(C)O,7.54,,,,,342.31,1,3,18,102.1858,46.53,6.1719
CCCCCCC(O)CC=CCCCCCCCC(=O)OCC(O)CO,4.25,,,,,372.29,3,5,18,104.8934,86.99,3.8911
CCCCCCC(O)CCOC(C)=O,2.72,,,,,202.16,1,3,8,56.0158,46.53,2.2709
CCCCCCCCC=CC(=O)O,3.86,,,,,184.15,1,1,8,54.7688,37.3,3.3778
CN(C)CCC(c1ccccc1)c1ccccn1,3.29,,,,,240.16,0,2,5,75.693,16.13,3.1652
COCCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC=Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,4.51,,,,,492.19,0,8,10,134.4064,117.33,4.4893
CN1CCC(OC(c2ccccc2)c2ccccc2)CC1,3.47,,,,,281.18,0,2,4,86.331,12.47,3.8868
C=Cc1ccccc1C=C,3.33,,,,,130.08,0,0,2,46.624,0,2.9726
CC(C)CCCCCOC(=O)CCCOc1ccc(Cl)cc1Cl,7.13,,,,,360.13,0,3,11,95.456,35.53,5.912
Cc1ccc(NN=c2c(=O)ccc(=NNc3ccc(S(=O)(=O)[O-])cc3)c2=O)c(C)c1.[Na+],4.04,,,,,448.08,2,9,5,110.0466,140.12,-2.33686
CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,3.29,0.1373,6.118,15.5660274,,317.13,1,4,3,87.4158,50.94,3.5662
CCCSP(=O)(OCC)SCCC,3.59,0.09346,20.95,53.303085,,242.06,0,4,8,64.7305,26.3,4.4174
CC(C=CC(C)C(C)(C)O)C1CCC2C(=CC=C3CC(O)CC(O)C3)CCCC21C,5.61,0.0016,,,62.66456992,416.33,3,3,5,123.9684,60.69,5.5606
C=CC1CNC(=S)O1,0.187789,,,,,129.02,1,2,1,35.6707,21.26,0.4457
NC(CSCCCO)C(=O)O,-1.15,,,,,179.06,3,4,6,44.639,83.55,-0.4861
O=[N+]([O-])c1cc(C2CCCCC2)c(O)c([N+](=O)[O-])c1,4.12,,,,,266.09,1,5,3,67.2416,106.51,3.2563
CN1CCC(=C2c3ccccc3Sc3ccccc32)CC1,4.49,,,,,293.12,0,2,0,89.76,3.24,4.6787
COC=C(C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,2.5,0.04763,32.39,82.409877,,403.12,0,8,7,106.781,103.56,4.09318
Cn1[nH]nnc1=S,-0.04,,,,,116.02,1,4,0,26.1877,46.5,-0.12731
O=[N+]([O-])c1ccc(ON=Cc2cc(Br)c(O)c(Br)c2)c([N+](=O)[O-])c1,3.3,,,,,458.87,1,7,5,91.4796,128.1,4.1465
CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,4.65,0.0097,16.4,41.72652,,374.13,1,5,5,103.7017,67.87,4.7
COc1ccc(CN2CCNCC2)c(OC)c1OC.Cl.Cl,0.269969,,,,,338.12,1,5,5,88.7407,42.96,1.9612
CCN(CC)C(=O)C(Cl)=C(C)OP(=O)(OC)OC,0.79,,,,,299.07,0,5,7,69.1905,65.07,2.7426
CC(=O)c1cc(C(C)(C)C)cc2c1CCC2(C)C,5.37,,,,,244.18,0,1,1,76.4935,17.07,4.4105
CCCCOC(=O)c1ccccc1C(=O)O,2.37,0.2077,0.7359,1.87235037,,222.09,1,3,5,58.5918,63.6,2.3417
CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1C.Cl,3.99,,,,,392.17,0,3,6,113.499,23.55,4.866
C#CC(C)(CC)OC(=O)c1ccccc1C(=O)O,2.33,,,,,246.09,1,3,4,66.3458,63.6,2.3435
COc1ccc(C(=O)c2ccccc2)c(O)c1,3.79,0.00952,15.7,39.94551,,228.08,1,3,3,64.5333,46.53,2.6318
O=C(c1ccccc1)c1ccc(O)cc1O,2.6,0.0113,39.3,99.99099,,214.06,2,3,2,59.6461,57.53,2.3288
O=C(c1ccc(O)cc1O)c1ccc(O)cc1O,2.6,0.0354,19.2,48.85056,,246.05,4,5,2,62.9757,97.99,1.74
COc1ccc(C(=O)c2ccc(OC)cc2O)c(O)c1,3.11,,,,,274.08,2,5,4,72.7501,75.99,2.346
COc1ccc(C(=O)c2ccccc2O)c(O)c1,2.8,,,,,244.07,2,4,3,66.1981,66.76,2.3374
S=[Sb](=S)S[Sb](=S)=S,-41.1,,,,,401.67,0,5,2,49.463,0,2.4794
CC(=O)NC(C(O)CC(=O)C(=O)O)C(O)C(O)C(O)CO,-2.03,,,,,309.11,7,8,9,65.9775,184.62,-4.0292
CCC(C)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(N)Cc1ccccc1)C(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NC(Cc1ccc(O)cc1)C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(C)C)C(=O)NC(CCC(N)=O)C(=O)NC(CCC(=O)O)C(=O)NC(CCCCN)C(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(N)=O)C(=O)NC(CCCCN)C(=O)NCC(=O)NC(CCC(N)=O)C(=O)NC(CCO)C(=O)O)C(C)O,,0.03,,,,2780.46,41,38,96,705.5567,1215.52,-11.12506
N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2,4.12,0.003583,37.05,94.266315,,248.04,1,3,1,57.1467,58.04,2.87488
O=[Mo](=O)=O,5.84,,,,,145.89,0,3,0,2.0595,51.21,-0.3589
CCCCCOC(=O)c1ccccc1C(=O)OCCCCC,5.62,0.0986,301,765.8343,,306.18,0,4,10,86.057,52.6,4.3806
C=CCOC(=O)c1ccccc1C(=O)OCC=C,3.23,0.9621,8.216,20.9039688,,246.09,0,4,6,67.401,52.6,2.3722
CCCOC(=O)c1ccccc1C(=O)OCCC,3.27,,858,2183.0094,,250.12,0,4,6,67.589,52.6,2.8202
CNC(=O)N(c1ccccc1)c1ccccc1,2.23,,,,,226.11,1,1,2,69.4787,32.34,3.1641
COC(=O)c1ccccc1C(=O)OC,1.58,0.656,22.26,56.636118,,194.06,0,4,2,49.121,52.6,1.2598
O=C1c2ccccc2C(=O)c2cc(Cl)ccc21,3.38,,,,,242.01,0,2,0,64.759,34.14,3.1154
O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)O)ccc21,2.31,,,,,288.01,1,4,1,69.5636,88.51,1.7087
CCC1CN(C(=O)NCC(F)(F)F)CC1c1cnc2cnc3[nH]ccc3n12,0.85,0.48,,,24.19078106,380.16,2,4,3,92.3924,78.32,2.9079
CC1CC2C3CC(F)C4=CC(=O)C(Cl)=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,2.58,,,,,444.15,3,5,2,105.0194,94.83,2.4102
COCCNC(=O)CN(CCN(CCN(CC(=O)[O-])CC(=O)NCCOC)CC(=O)[O-])CC(=O)[O-].[Gd+3],,1,,,,662.15,2,13,22,114.1124,206.77,-7.3327
COC(=O)C1C2CC3c4[nH]c5ccccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,3,,,,,578.26,1,9,7,154.1352,108.55,4.1625
[Mg+2].[OH-].[OH-],-0.57,1,,,,57.99,0,2,0,9.6256,60,-0.7344
CCN(CC)C(=O)C(C#N)=Cc1cc(O)c(O)c([N+](=O)[O-])c1,1.6,0.02,,,495.6896552,305.1,2,6,5,77.944,127.7,1.78138
O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O,3.27,,,,,388.09,4,4,4,107.9502,115.06,4.3914
CCCCCCCCCCCCSCCOCCO,5.37,,,,,290.23,1,3,16,87.0738,29.46,4.6494
CC(C)(c1ccc(Oc2ccc(N)cc2)cc1)c1ccc(Oc2ccc(N)cc2)cc1,6.36,2.48E-08,0,,,410.2,2,4,6,126.8688,70.5,6.7615
CCC(=O)Oc1ccc(C(CC)=C(CC)c2ccc(OC(=O)CC)cc2)cc1,5.57,,,,,380.2,0,4,8,112.132,52.6,6.0482
CCCCCOc1ccccc1C(=CSC)n1ccnc1,4.05,,,,,302.15,0,4,8,90.579,27.05,4.6618
CCOP(=S)(OCC)SCSC(C)(C)C,4.48,0.0306,32.5,82.68975,,288.04,0,5,7,77.339,18.46,4.5063
CC(C)Oc1ccc(-c2nc(-c3cccc4c3CCC4NCCO)no2)cc1C#N,3.73,0.02,,,,404.18,2,7,7,111.7995,104.2,3.63168
CN1C(=O)CC(=NCCN(CCO)CCCc2ccc([N+](=O)[O-])cc2)N(C)C1=O,1.47,0.09,,,,405.2,1,7,10,107.7912,119.59,1.1341
O=[Cd],0.89,,,,,129.9,0,1,0,0.6865,17.07,-0.1213
C=CC(=O)OCCCCCCOC(=O)C=C,2.17,,,,,226.12,0,4,9,60.78,52.6,2.0052
O=[Bi]O[Bi]=O,-45.74,,,,,465.95,0,3,2,13.966,43.37,-1.0676
CC1(CO)CN(c2ccccc2)NC1=O,0.94,,,,,206.11,2,3,2,57.1235,52.57,0.5364
CC1(S(=O)(=O)O)CC(=O)c2ccccc2C1=O,-0.36,,,,,254.02,1,4,1,59.6736,88.51,1.1022
CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)C1OC(C)=O,0.86,,,,,318.1,0,9,5,68.168,114.43,-0.2991
CC(=O)Oc1ccc(C(C)=O)cc1,1.29,,,,,178.06,0,3,2,47.7555,43.37,1.8145
[As]#[In],1.46,,,,,189.83,0,0,0,11.508,0,-0.7616
Clc1ccccc1-c1ccccc1Cl,4.95,,,,,222,0,0,1,61.898,0,4.6604
Oc1c(I)cc(Cl)c2cccnc12,2.34,,4.458,11.3424894,,304.91,1,2,0,61.1348,33.12,3.1984
CC(C)OC(=O)CCCC=CCC1C(O)CC(O)C1CCC(O)CCc1ccccc1,4.36,0.1,,,36.72445255,432.29,3,5,13,122.4504,86.99,4.1864
O=C(c1ccccc1)c1cccc(O)c1,3.15,,,,,198.07,1,2,2,57.9813,37.3,2.6232
O=c1c2ccccc2c(=O)c2c1cc(Cl)c1[nH]c3c([nH]c12)c(Cl)cc1c(=O)c2ccccc2c(=O)c13,4.06,1,,,,510.02,2,4,0,146.4654,99.86,5.4474
C=CCCCCCCCCO,3.83,,,,,156.15,1,1,8,49.6018,20.23,2.8954
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O,2.48,,,,,320.03,2,5,2,84.02,93.28,3.10062
Oc1ccc(Cl)c2cccnc12,2.87,,,,,179.01,1,2,0,48.4178,33.12,2.5938
O=C1C=CC(=O)c2ccccc21,1.71,,,,,158.04,0,2,0,44.243,34.14,1.6218
O=S(=O)(O)c1cccc2ccccc12,0.44,,,,,208.02,1,2,1,53.7626,54.37,2.0865
Clc1ccc(C(Cl)(Cl)Cl)cc1Cl,4.69,,,,,261.87,0,0,0,55.699,0,4.8201
Clc1ccc(C(Cl)(Cl)Cl)c(Cl)c1,4.3,,,,,261.87,0,0,0,55.699,0,4.8201
O=NN(CCCl)C(=O)NC1CCCCC1,2.83,,,,,233.09,1,3,4,58.6257,61.77,2.2509
CCCCN(N=O)C(=N)N[N+](=O)[O-],-0.73,,,,,189.09,2,5,5,45.2658,111.69,0.48597
CCCCCc1ccc(C)cc1O,3.89,,,,,178.14,1,1,4,56.0728,20.23,3.43332
Cc1ccc(S(=O)(=O)[O-])cc1C.[Na+],0.41,,,,,208.02,0,3,1,43.8792,57.2,-1.78846
Cc1c(I)c(=O)n(-c2ccccc2)n1C,1.27,,,,,313.99,0,3,1,68.464,26.93,2.08902
CCN1CCCC(OC(=O)C(c2ccccc2)c2ccccc2)C1,3.32,,,,,323.19,0,3,5,95.955,29.54,3.846
CC(Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)NC(=O)c1cc(C(C)O)[nH]n1,1.904,0.08,,,7.81836084,398.13,3,6,6,103.5377,119.62,2.67008
CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,5.76,,,,,432.23,0,2,5,131.729,6.48,6.5447
CN(C)c1ccc(C(c2ccccc2)c2ccc(N(C)C)cc2)cc1,5.52,2.00E-08,0,,,330.21,0,2,5,108.925,6.48,4.9988
O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1,5.52,0.01,,,28.89447236,447.15,1,4,7,123.2367,44.81,4.8593
CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl,3.49,0.435,71.6,182.17188,,412.02,0,6,7,87.382,62.58,4.0763
Cc1ccnc2c1NC(=O)c1cccnc1N2C1CC1,1.81,0.32,,,,266.12,1,4,1,76.3252,58.12,2.65122
O=C1c2ccccc2-c2n[nH]c3cccc1c23,1.97,,,,,220.06,1,2,0,64.9622,45.75,2.7743
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)OC)c(CCC(=O)O)c4C)C1(C)C3=CC=C(C(=O)OC)C1C(=O)OC,3.33,,,,,718.3,3,9,9,201.1952,173.56,6.71924
CC12CCC3c4ccc(O)cc4CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3C1CCC2O,9.97,0.00264,2.4,6.10632,,606.32,2,3,14,152.652,57.53,8.6826
COC1C(OC(=O)NC(=O)CCl)CCC2(CO2)C1C1(C)OC1CC=C(C)C,3.76,,,,,401.16,1,6,6,98.6617,89.69,2.5544
CCCCC1C(=O)N(c2ccccc2)N(c2ccc(O)cc2)C1=O,2.72,,,,,324.15,1,3,5,92.5358,60.85,3.4934
CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)cc1,4.73,,,,,545.18,2,5,9,146.7256,114.99,4.4474
O.O=C1OC2(c3cc(Br)c([O-])cc3Oc3c2cc(Br)c([O-])c3[Hg])c2ccccc21.[Na+].[Na+],6.53,,,,,750.83,0,5,0,102.2373,113.15,-3.7178
Cc1ccc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O,3.7,,,,,267.05,0,4,1,71.1404,77.28,2.67862
Cl[Zr+2]Cl.[C-]1=CC=CC1.c1cc[cH-]c1,5.17,,,,,289.92,0,0,0,55.311,0,4.08769
CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1,4.69,,,,,287.17,0,1,0,94.565,3.24,4.6979
c1cc2ccc3cccc4ccc(c1)c2c34,4.88,0.02415,6.18,15.723774,,202.08,0,0,0,70.146,0,4.584
Nc1ccc(N)c2c1C(=O)c1ccccc1C2=O,3,,,,,238.07,2,4,0,68.5738,86.18,1.6264
NC1c2cccnc2C(OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CCC1c1cccc(F)c1F,3.73,0.014,3.424,8.7116832,,534.22,2,7,3,138.9181,119.13,4.49
COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)OCCN1CCOCC1)C(=O)OC2,2.38,0.03,,,36.81495488,433.21,1,8,9,113.4283,94.53,2.52402
CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl,3.36,,854,2172.8322,,411.04,0,6,6,88.76,66.12,3.24302
COc1ccc2c(c1OC)C(=O)OC2C1c2c(cc3c(c2OC)OCO3)CCN1C,2.6,,,,,413.15,0,8,4,105.8945,75.69,2.8818
OCCOc1ccc(C(=C(CCCl)c2ccccc2)c2ccccc2)cc1,5.56,0.01,,,84.64579583,378.14,1,2,8,113.1598,29.46,5.6457
CCCCCCCCCCCCCCCCCCNC(=O)OC1CCN(C(=O)OCC(COC(=O)N(Cc2cccc[n+]2CC)C(=O)c2ccccc2OC)OC)CC1,7.87,,,,,825.54,1,9,28,227.2962,136.82,9.3853
CC(C)(C)c1cccc(C(C)(C)C)c1O,4.92,0.01953,0,,,206.17,1,1,0,65.5068,20.23,3.9872
Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,5.1,,,,,220.18,1,1,0,70.2438,20.23,4.29562
CCC(CC)(CC(=O)Nc1cccc(C=Cc2nc(C3CCC3)cs2)c1)C(=O)O,2.85,,,,,412.18,2,4,9,117.9735,79.29,5.8006
CCC(C)C(NC(=O)C(CCC(=O)O)NC(=O)C(CCC(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CC(=O)O)NC(=O)CNC(=O)C(CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(N)Cc1ccccc1)C(=O)N1CCCC1C(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(C)C)C(=O)O,,1,,,,2178.99,28,29,66,539.8094,901.57,-8.11643
Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1,4.15,0.022,1.385,3.5238555,,460.23,1,9,5,127.0334,118.67,3.17422
O=C1CCC(=O)N1Cl,-0.23,,,,,132.99,0,2,0,26.94,37.38,0.2892
CCOC(=O)c1ncn2c1CN(C)C(=O)c1c(I)cccc1-2,1.25,,,,,411.01,0,5,2,88.035,64.43,2.2392
Nc1ccc([As](=O)([O-])O)cc1.[Na+],0.61,,,,,238.95,2,3,1,39.1477,86.38,-4.7982
Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,0.14,,,,,264.07,2,5,3,68.4319,97.97,1.16802
Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,1.55,,,,,248.06,2,3,3,68.1049,72.19,2.0696
Nc1ccc(S(=O)(=O)NC(=O)c2ccccc2)cc1,1.41,,,,,276.06,2,4,3,71.9484,89.26,1.3875
COc1ccc(C(O)(c2cncnc2)C2CC2)cc1,1.91,,,,,256.12,1,4,4,70.7488,55.24,2.1311
Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C,1.01,0.079,,,,267.07,2,5,3,67.6399,98.22,1.67444
O=[N+]([O-])c1cccc(S(=O)(=O)O)c1,0.64,,,,,202.99,1,4,2,42.911,97.51,0.8415
O=S(=O)(c1ccccc1)c1ccccc1,2.4,,,,,218.04,0,2,2,58.3358,34.14,2.5194
O=S1(=O)c2cccc3cccc(c23)N1CCCN1CCN(c2ccc(F)cc2)CC1,4.17,,,,,425.16,0,4,5,118.1498,43.86,3.6999
CC(=O)C(C)=CC1C(C)=CCCC1(C)C,4.38,0.006334,10.8,27.47844,,206.17,0,1,2,64.7,17.07,3.9042
CN1C(=O)OC(C)(C)C1=O,0.24,0.89,,,,143.06,0,3,0,33.33,46.61,0.3736
CC(=O)OCC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C,7.07,,,,,328.24,0,2,6,102.759,26.3,6.0811
CN(CC(=O)NO)C(=O)C1CCCCC1C(=O)O,0.74,1,,,,258.12,3,4,4,60.65,106.94,-0.1588
CC(=O)C=CC1C(C)=CCCC1(C)C,3.85,,,,,192.15,0,1,2,60.083,17.07,3.5141
CC(C=CC=C(C)C=CC1=C(C)CC(O)CC1(C)C)=CC=CC=C(C)C=CC=C(C)C=CC1C(C)=CC(O)CC1(C)C,9.99,,,,,568.43,2,2,10,184.1016,40.46,10.4033
CC(C)COC(=O)CC(C(=O)OCC(C)C)S(=O)(=O)O,2.46,,,,,310.11,1,6,8,71.5476,106.97,1.0313
CC12CCC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F,1.67,0.25,,,25.42262679,380.2,3,5,2,95.4914,94.83,1.8737
CNC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1,2.96,,,,,389.18,2,6,5,104.243,83.8,2.3705
CCC(=O)[C-]1C(=O)CC(C(=O)[O-])CC1=O.CCC(=O)[C-]1C(=O)CC(C(=O)[O-])CC1=O.[Ca+2].[Ca+2],-1.95861,,,,,500.03,0,10,6,104.08,182.68,-3.08542
COC(=O)C1(C)CCCC2(C)C3CCC(C(C)C)=CC3=CCC12,5.79,,,,,316.24,0,2,2,93.916,26.3,5.2946
CC(=O)N(C)C,-0.77,,,,,87.07,0,1,0,24.368,20.31,0.0945
ClC(Cl)=C(Cl)Cl,3.4,0.2463,0.0548,0.13942764,,163.88,0,0,0,30.438,0,3.0682
[Ni+2].c1cc[cH-]c1.c1cc[cH-]c1,6.52,,,,,188.01,0,0,0,44.07,0,2.8085
[C-]1=CC=CC1.[C-]1=CC=CC1.[Cl-].[Cl-].[Ti+4],-1.5,,,,,247.96,0,0,0,43.14,0,-3.38312
NC(=O)NO,-1.8,1.05E-05,,,,76.03,3,2,0,14.5056,75.35,-0.9561
CC1COc2c(C3(N)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,1.57,0.79,,,,318.1,2,5,2,80.4307,94.55,1.74
C=C(C)C#N,0.68,,,,,67.04,0,1,0,20.427,23.79,1.08608
COC(=O)NC(C)CNc1nccc(-c2cn(C(C)C)nc2-c2cc(Cl)cc(NS(C)(=O)=O)c2F)n1,2.65,0.14,,,0.346793338,539.15,3,9,9,136.0009,140.13,3.9084
CCCCC(CC)COS(=O)(=O)O,1.36,,,,,210.09,1,3,7,50.8066,63.6,2.0222
CC(C)CC(C)(O)C#CC(C)(O)CC(C)C,3.34,,,,,226.19,2,2,4,67.9336,40.46,2.584
Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2,2.7,,16.6,42.23538,,456.14,0,7,3,123.741,69.37,5.53136
C[N+]([O-])(CCCl)CCCl,1.14,,,,,171.02,0,1,4,40.7254,23.06,1.4084
CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1,3.51,0.05719,35.27,89.737461,,301.06,2,2,2,77.9485,49.33,4.6079
O=S(=O)(O)CC(O)CCl,-0.3,,,,,173.98,2,3,3,33.1424,74.6,-0.5261
CCOP(=O)(OCC)SCCSCC,2.01,,,,,258.05,0,5,9,66.3155,35.53,3.6538
Clc1cccc(-c2cc(Cl)cc(Cl)c2)c1,5.96,,,,,255.96,0,0,1,66.908,0,5.3138
CCCCOP(=O)(OCCCC)OCCCC,4,0.03481,0,,,266.16,0,4,12,70.1865,44.76,4.5446
O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,4.29,0.00703,177,450.3411,,691.58,0,4,12,104.9895,44.76,5.6195
CC(C)COP(=O)(OCC(C)C)OCC(C)C,3.15,,,,,266.16,0,4,9,69.9765,44.76,4.1123
C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1,5.19,,,,,258.16,0,2,6,79.1245,26.3,4.5345
OCC(CO)(CO)COCC(CO)(CO)CO,-2.34,,,,,254.14,6,7,10,58.1998,130.61,-3.0704
COC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1,3.56,0.3292,14.47,36.816021,,492.1,2,10,7,107.5627,152.71,1.48412
CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O,2.08,0.05,,,,500.3,4,8,16,128.6542,146.05,2.5925
CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)C(CCN)NC1=O)C(C)O.O=S(=O)(O)O,-4.96,,,,,1266.73,20,20,29,319.6627,565.26,-6.0942
CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,2.54,,,,,861.51,4,17,12,215.9982,226.28,2.6798
CCCCC(CC)COP(=O)(O)O,0.88,,,,,210.1,2,2,7,51.3021,66.76,2.3121
NCC1OC(OC2C(CO)OC(OC3C(O)C(N)CC(N)C3OC3OC(CO)C(O)C(O)C3N)C2O)C(N)C(O)C1O.O=S(=O)(O)O,-5.56,,,,,713.26,15,21,9,150.5648,421.92,-9.5145
O=S1(=O)CCCC1,-0.77,,,,,120.02,0,2,0,27.8878,34.14,0.195
CC(C)(CO)CO,-0.32,,,,,104.08,2,2,2,27.9526,40.46,-0.0028
CC(=O)NC(CSSCC(N)C(=O)O)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(CCCNC(=N)N)C(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(N)=O,None,0.9953,,,0.697732547,1047.53,22,16,36,266.8617,557.71,-7.22862
CN(C(=O)CN(CCO)CC(=O)N(C)C(C)(C)Cc1ccccc1)C(C)(C)Cc1ccccc1,4.22,,,,,467.31,1,4,12,137.5158,64.09,3.2401
CCCC(=O)OC(C(Cl)(Cl)Cl)P(=O)(OC)OC,2.94,,,,,325.96,0,5,6,66.7025,61.83,3.5119
CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)NC(CC1CCCCC1)C(O)C(O)C1CC1,,0.05581,,,164.1951239,630.35,5,7,15,169.2585,161.48,3.0962
CC(=O)OCC1OC(OC2(COC(C)=O)OC(COC(C)=O)C(OC(C)=O)C2OC(C)=O)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O,0.99,,194,493.5942,,678.2,0,19,13,145.019,238.09,-0.8292
O=[N+]([O-])C(CO)(CO)CO,-1.72,,,,,151.05,3,5,4,30.9828,103.83,-2.0212
COC1=CC(=O)CC(C)C12Oc1c(Cl)c(OC)cc(OC)c1C2=O,2.18,0.16,,,,352.07,0,6,3,86.1255,71.06,2.8103
CC1(C)C(=O)N(Br)C(=O)N1Cl,1.93,,,,,239.93,0,2,0,42.94,40.62,1.4929
CC(CCC(=O)O)(c1ccc(O)cc1)c1ccc(O)cc1,3.46,0.163,0,,,286.12,3,3,5,79.5374,77.76,3.2686
Cc1cnc(NCCCN(C)C)c2c1[nH]c1ccc3cc(O)ccc3c12,4,,,,,348.2,3,4,5,109.1682,64.18,4.24692
CCCCCCCCCCCC(=O)OCN1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21,5.3,0.01,,,,659.33,0,6,19,184.896,62.32,8.6754
COCCOC1C(OP(O)(=S)OCC2OC(n3cnc4c(N)ncnc43)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cc(C)c(N)nc3=O)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cc(C)c(=O)[nH]c3=O)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cc(C)c(=O)[nH]c3=O)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cc(C)c(=O)[nH]c3=O)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cc(C)c(N)nc3=O)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cnc4c(N)ncnc43)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cc(C)c(=O)[nH]c3=O)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cnc4c(N)ncnc43)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cnc4c(N)ncnc43)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cc(C)c(=O)[nH]c3=O)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cc(C)c(N)nc3=O)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cc(C)c(=O)[nH]c3=O)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(OCCOC)C2OP(O)(=S)OCC2OC(n3cnc4c(=O)[nH]c(N)nc43)C(OCCOC)C2O)C(COP(O)(=S)OC2C(CO)OC(n3cc(C)c(=O)[nH]c3=O)C2OCCOC)OC1n1cc(C)c(N)nc1=O,,0.06,,,,7122.28,40,179,176,1626.7786,2371.52,-8.98718
CCN(CC)CCOC(=O)C1(c2ccccc2)CCCC1,3.54,,,,,289.2,0,3,7,85.335,29.54,3.3834
CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,-1.47,0.563,0.723,1.8395289,,232.12,2,3,2,65.2071,72.19,1.3532
COC(=O)NC(C(=O)N1CCCC1C(=O)Nc1ccc(C2CCC(c3ccc(NC(=O)C4CCCN4C(=O)C(NC(=O)OC)C(C)C)cc3)N2c2ccc(C(C)(C)C)cc2)cc1)C(C)C,7.69,0.001,,,,893.51,4,9,13,250.2838,178.72,7.6871
CC(CC(C#N)(c1ccccc1)c1ccccc1)N(C)C,3.79,,,,,278.18,0,2,5,87.043,27.03,3.83648
CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1,3.96,,7.084,18.0238212,,462.18,1,8,5,130.9675,82.84,3.2952
Br.COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,-1.02436,,,,,351.12,0,2,1,91.691,12.47,3.9613
CCc1cc2c(cc1N1CCC(N3CCOCC3)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O,5.17,0.003,,,11679.6875,482.27,1,5,3,142.0212,72.36,4.77328
C=CC1(C)CC(OC(=O)CO)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,2.59,,,,,378.24,2,5,3,101.7266,83.83,2.8852
C[N+]1(CCC(C(N)=O)(c2ccccc2)c2ccccc2)CCCCC1,3.71,,,,,337.23,1,1,6,102.1118,43.09,3.4786
CC12CCC(=O)C=C1CCC1C2CCC2(C)C(OC(=O)CCc3ccccc3)CCC12,7.23,,,,,420.27,0,3,4,121.353,43.37,6.0629
C=C1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(C)=O,2.51,,,,,432.19,2,6,3,109.4676,100.9,2.3866
CC(=Cc1ccc(OCCN2CCOCC2)cc1)c1ccc2c(c1)C(C)(C)CCC2(C)C,6.38,,0,,,433.3,0,3,6,134.469,21.7,6.3071
CN1CCCN=C1COC(=O)C(O)(c1ccccc1)C1CCCCC1,2.19,,,,,344.21,1,5,5,97.4218,62.13,2.7317
CC[N+]1(C)CCCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,3.61,,,,,354.21,1,3,5,101.4562,46.53,3.0946
CC(=O)c1c(O)c(C)c(O)c2c1OC1=CC(=O)C(C(C)=O)C(=O)C12C,2.87803,,,,,344.09,2,7,2,84.7611,117.97,1.49982
CC12CCC3C4CCC(=O)C(=O)C4CCC3C1CCC2OC(=O)CCC1CCCC1,3.41,,,,,414.28,0,4,4,113.579,60.44,5.2693
CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(N4CCN(C)CC4)CC3)c(OC)c2)nc1NC1CCOCC1,4.35,0.06,,,24.67618602,552.35,3,10,9,157.9733,121.11,2.6972
Cc1ccc(C(=O)OCc2ccc(C(CN)C(=O)Nc3ccc4cnccc4c3)cc2)c(C)c1,4.73,0.4,,,,453.21,2,5,7,133.6456,94.31,4.88964
COc1cc(OC)nc(Oc2cccc(Oc3nc(OC)cc(OC)n3)c2C(=O)O)n1,3.03,0.0106,0,,,430.11,1,11,9,103.8213,144.24,2.5838
CCC1(c2ccccc2)C(=O)NCNC1=O,0.91,0.8776,,,0.173149046,218.11,2,2,2,59.5634,58.2,0.5379
CCC1=CC2CN(C1)Cc1c([nH]c3ccccc13)C(C(=O)OC)(c1cc3c(cc1OC)N(C)C1C(O)(C(=O)OC)C(OC(C)=O)C4(CC)C=CCN5CCC31C54)C2.O=C(O)C(O)C(O)C(=O)O.O=C(O)C(O)C(O)C(=O)O,4.61,,,,,1078.43,10,19,13,268.6479,363.99,0.5084
Cc1cc(C2(c3cc(C)c(O)cc3C)OS(=O)(=O)c3ccccc32)c(C)cc1O,4.03,0.0261,0,,,410.12,2,5,2,109.7564,83.83,4.34228
COc1ccc2c3c1OC1C(=O)CCC4C(C2)N(C)CCC314,1.96,0.64,,,236.5809407,299.15,0,4,1,81.558,38.77,1.9333
CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,4.21,0.0132,101,256.9743,,333.16,1,4,5,91.1798,50.94,3.5875
O=C1Nc2ccccc2C1(c1ccc(O)cc1)c1ccc(O)cc1,3.34,0.0266,0,,,317.11,3,3,2,91.1673,69.56,3.3843
CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,3.85,,,,,319.15,1,4,4,86.6328,50.94,3.3415
CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)O,1.82,,,,,462.23,3,7,6,115.8854,138.2,2.1973
Cc1ccc(O)c(C(CCN(C(C)C)C(C)C)c2ccccc2)c1,5.92,0.037,,,,325.24,1,2,7,102.7238,23.47,5.34142
CCNC(=NCCCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(CO)NC(=O)C(Cc1cccnc1)NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(Cc1ccc2ccccc2c1)NC(C)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCCN=C(NCC)NCC)C(=O)N1CCCC1C(=O)NC(C)C(N)=O)NCC,1.62,0.18,,,1.127322775,1568.84,16,16,44,428.7671,451.49,2.2727
C=C(C)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C.CC(C)(O)C1C2OC(=O)C1C1(O)CC3OC34C(=O)OC2C14C,-0.04,,,,,602.2,3,13,2,135.1474,190.95,-0.9292
CC1CCc2c(N3CCC(O)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23,1.38,,,,,360.15,2,5,2,95.6111,82.77,2.3071
COC(=O)c1ccccc1C(=O)c1ccc(OCCN2CCCCC2)cc1,3.45,,,,,367.18,0,5,7,103.442,55.84,3.5689
CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,0.59,,,,,324.15,3,9,7,82.2855,151.14,-0.7976
CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)nc(N)[nH]c21,-0.3,0.843,,,2.737280677,324.15,3,9,7,82.2855,151.14,-0.7976
O=C1CC2(CCCC2)CC(=O)N1CCNCC1COc2ccccc2O1,3.03,,,,,358.19,1,5,5,96.0777,67.87,2.1254
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+],1.91208,,,,,460.12,1,6,8,114.8928,90.82,0.8999
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3C(=O)CC2(C)C1(O)C(=O)CO,1.71,,,,,372.19,2,5,2,98.5956,91.67,2.0118
CC(C)(N)CO,-0.92,,,,,89.08,2,2,1,25.3522,46.25,-0.284
CS(=O)(=O)Cl,0.25,,,,,113.95,0,2,0,20.6968,34.14,0.1848
Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1,4.66,,0,,,307,0,2,2,78.237,22.12,5.473
ClC(Br)Br,2.2,,,,,205.81,0,0,0,27.495,0,2.2986
CN(C(=O)Cc1cccc2occc12)C1CCC2(CCCO2)CC1N1CCCC1,3.27,0.263,3.36,8.548848,,396.24,0,4,4,112.839,45.92,3.9998
O=P(O)(O)C(NC1CCCCCC1)P(=O)(O)O,-0.37,0.9,,,,287.07,5,3,4,62.5019,127.09,0.9378
CCCCCCCCCCCCCCCCCCN(C)C,5.8,,,,,297.34,0,1,17,98.1,3.24,6.8095
CCCCCCCCCCCCCC=O,6.35,,,,,212.21,0,1,12,67.142,17.07,4.8864
CCCCCCCCC=O,3.3,,,,,142.14,0,1,7,44.057,17.07,2.9359
CCCCC(CC)COP(=O)(Oc1ccccc1)Oc1ccccc1,5.73,,,,,362.16,0,4,11,101.0045,44.76,6.4855
CCCCCCCCCC,5.01,0.06697,0.7741,1.96954263,,142.17,0,0,7,48.284,0,4.147
CCCCOCCOCCOC(C)=O,1.02,,,,,204.14,0,4,9,53.179,44.76,1.3828
CCCCCCCC=O,2.77,,,,,128.12,0,1,6,39.44,17.07,2.5458
CCCCCCCC#N,2.75,,,,,125.12,0,1,5,38.989,23.79,2.87048
CCCCCCCCCCCCCC(=O)OC,6.41,,,,,242.22,0,2,12,73.094,26.3,4.8605
NCCCCCCN,0.12,,,,,116.13,2,2,5,36.5768,52.04,0.4642
CCCCCCCCCCCCCC(=O)OCC,6.55,,,,,256.24,0,2,13,77.711,26.3,5.2506
O=C(Cl)OCCOC(=O)Cl,-0.37,,,,,185.95,0,4,3,34.402,52.6,1.7372
O=C(O)CCCCC(=O)O,0.08,,,,,146.06,2,2,5,33.7396,74.6,0.716
CCCCCCCCCCCCCCCC[N+](C)(C)CC,5.52,,,,,298.35,0,0,16,97.8284,0,6.564
C=CCNCC=C,1.11,,,,,97.09,1,1,4,33.2637,12.03,0.948
O=C(O)CCCCCCCC(=O)O,1.57,,,,,188.1,2,2,8,47.5906,74.6,1.8863
CCCCCCC(C)O,2.9,,,,,130.14,1,1,5,40.4398,20.23,2.3376
CC[n+]1c(-c2ccccc2)c2cc(N)ccc2c2ccc(N)cc21,3.12,,,,,314.17,2,2,2,101.5838,55.92,4.1318
CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO,6.11,,,,,358.31,2,4,19,103.5976,66.76,5.1443
CC12Cc3nonc3CC1CCC1C2CCC2(C)C1CCC2(C)O,2.74,,,,,330.23,1,4,0,90.2058,59.15,3.778
CC(=O)OCCC(C)C,2.25,,,,,130.1,0,2,3,36.088,26.3,1.5956
C1COCCO1,-0.27,0.9398,3.485,8.8668855,,88.05,0,2,0,21.638,18.46,0.0332
CCCCOC(C)=O,1.78,,,,,116.08,0,2,3,31.541,26.3,1.3496
O=C(CS)OCCOC(=O)CS,-0.57,,,,,210,2,6,5,49.624,52.6,-0.0676
NC(=O)N=NC(N)=O,-1.7,,,,,116.03,2,2,0,24.0228,110.9,-0.404
CCCC=O,0.88,,,,,72.06,0,1,2,20.972,17.07,0.9854
CS(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)C(=O)C(=NC=O)CO2,1.94,,,,,374.06,1,6,5,94.749,111.13,2.0229
CCCCCC(=O)OCC,2.63,,,,,144.12,0,2,5,40.775,26.3,2.1298
CC1OC(C)OC(C)O1,0.67,,,,,132.08,0,3,0,31.641,27.69,1.0878
CCC(=O)OC(=O)CC,0.58,,,,,130.06,0,3,2,31.681,43.37,0.8762
O=C1CCC(=O)N1,-0.67,,,,,99.03,1,2,0,22.3837,46.17,-0.577
CC(=O)OCC(=O)Nc1cc(C#N)cc(NC(=O)COC(C)=O)c1Cl,1.17,,,,,367.06,2,7,6,86.6924,134.59,1.21488
CC1=NC(N)=C(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)C(c2cccc([N+](=O)[O-])c2)C1C(=O)OC(C)C,4.21,,,,,582.25,1,9,9,161.0578,137.36,4.908
CC(C)CCO,1.16,,,,,88.09,1,1,2,26.5408,20.23,1.0248
CC(=CC(C)(C)C)CC(C)(C)C,5.00378,,,,,168.19,0,0,1,57.284,0,4.415
Cc1oc(=O)oc1CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)c2n3C(C)S2)CC1,1.15,,,,,461.11,1,9,4,115.1643,109.13,2.63982
CCOc1ccc(NC(=S)Nc2ccc(OCC)cc2)cc1,3.7,,,,,316.12,2,3,6,95.0654,42.52,4.2929
CC(=O)CC(C)(C)O,1.1,,,,,116.08,1,2,2,31.5958,37.3,0.7364
CCC=O,0.59,,,,,58.04,0,1,1,16.355,17.07,0.5953
C=CC(=C)CCC=C(C)C,4.17,,,,,136.13,0,0,4,48.002,0,3.475
C=CCOCC(O)CO,-0.38,,,,,132.08,2,3,5,34.1086,49.69,-0.4578
COc1ccc(N)cc1N.O.O=S(=O)(O)O,0.37,,,,,254.06,4,5,1,59.61,167.37,-0.6179
O=c1ccc(=O)[nH][nH]1,-0.84,,0,,,112.03,2,2,0,27.6834,65.72,-0.9368
Oc1ccc(O)cc1,0.59,,,,,110.04,2,2,0,29.7716,40.46,1.0978
Nc1nc(Cl)nc2c1ncn2C1OC(CO)C(O)C1F,-0.33,0.53,,,,303.05,3,8,2,66.644,119.31,-0.3494
CC1CN(N=Cc2cccnc2)C(=O)N=N1,-0.18,0.9946,8.611,21.9089673,,217.1,0,4,2,58.251,70.28,1.6918
Nc1ccc(O)cc1,0.04,,,,,109.05,2,2,0,32.5192,46.25,0.9744
CCCCCCCCC(=O)OCC,4.26,,,,,186.16,0,2,8,54.626,26.3,3.3001
CN1C2CCC1CC(NC(=O)n1c(=O)[nH]c3ccccc31)C2,2.51,,,,,300.16,2,4,1,84.0834,70.13,1.5125
CCOC(=O)CCC(=O)OCC,1.19,,,,,174.09,0,4,5,42.5,52.6,0.8928
CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1,4.94,0.04,,,87.61545314,506.27,1,8,7,140.7077,75,4.93692
CC(C)CC(=O)CC(C)CC(C)C,4.57,,,,,184.18,0,1,6,57.698,17.07,3.6739
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1,1.16,,,,,481.13,3,9,7,119.7763,147.21,0.0548
CC(C)CC(C)CC(O)CC(C)C,4.69,,,,,186.2,1,1,6,58.6978,20.23,3.4657
CCCC(C)C=O,1.69,,,,,100.09,0,1,3,30.136,17.07,1.6215
COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2,3.86,0.2659,9.898,25.1834814,,515.29,2,6,12,137.3295,111.16,4.07
COCCOCC(CC1(C(O)=NC2CCC(C(=O)O)CC2)CCCC1)C(=O)O,3.73,0.8723,,,,399.23,3,5,11,102.7844,125.65,2.9006
COc1ccc(C=O)cc1,1.76,,,,,136.05,0,2,2,38.3815,26.3,1.5077
CSc1ccc(Cl)cc1,4.08,,,,,158,0,1,1,43.233,0,3.0619
CCc1ccc(O)cc1,2.58,,,,,122.07,1,1,1,37.4848,20.23,1.9546
CCCCC(C=O)CC,2.97,,,,,128.12,0,1,5,39.37,17.07,2.4017
CCc1cc(C(C)=NOCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1,6.77,0.039,,,266.6482763,516.26,1,4,9,136.4928,62.13,6.7727
CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21,1.9,,,,,349.12,1,4,2,90.7752,61.88,1.5192
CCCCCCCCCCCCCc1ccccc1,9.35,,,,,260.25,0,0,12,86.607,0,6.5401
CCC(=O)OC1(C(=O)COC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,3.46,,,,,462.24,1,6,5,118.8988,89.9,3.5107
CCCCCCCCCCCCc1ccccc1,8.65,,,,,246.23,0,0,11,81.99,0,6.15
NCCCN1CCOCC1,0.37,,,,,144.13,1,3,3,40.9304,38.49,-0.3326
OCCOc1ccccc1,1.16,0.2957,17.89,45.517527,,138.07,1,2,3,39.0228,29.46,1.0577
OCCN1CCN(CCO)CC1,-0.64,,,,,174.14,2,4,4,47.0516,46.94,-1.4114
CN1CCC(CN2c3ccccc3Sc3ccccc32)C1,5.23,,,,,296.13,0,3,2,89.617,6.48,4.241
CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,0.29,0.6278,0,,,431.06,2,10,7,96.44,166.54,0.1928
COc1ccc(COC=O)cc1,1.79,,,,,166.06,0,3,4,43.847,35.53,1.3682
O=C(O)COc1ccc(Cl)cc1,2.25,,,,,186.01,1,2,3,44.5828,46.53,1.8034
CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,2.25,,9.301,23.6645343,,410.24,2,7,8,117.4801,96.61,2.7922
CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CSC12)c1csc(N)n1,0.24,,,,,522.11,4,13,9,123.2533,205.1,-3.1566
Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F,0.99,0.9933,5.715,14.5406745,,385.98,1,6,4,82.3005,85.99,2.41582
CCOc1ccc(NC(=O)CC(C)=O)cc1,2.15,,,,,221.11,1,3,5,61.5387,55.4,2.0029
CC(=O)Nc1ccc(N)cc1,0.08,,,,,150.08,2,2,1,45.1581,55.12,1.2272
CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NC)CC(=O)O)CC(=O)O,-0.69,,,,,419.2,5,8,16,100.3608,179.82,-3.3618
O=CCc1ccccc1,1.78,,,,,120.06,0,1,2,36.21,17.07,1.428
CC(C)CCOCc1ccccc1,2.94,,,,,178.14,0,1,5,55.553,9.23,3.2493
CC(=O)OCCCc1ccccc1,2.95,,,,,178.1,0,2,4,51.396,26.3,2.1823
CCC(=O)OCCc1ccccc1,3,,,,,178.1,0,2,4,51.396,26.3,2.1823
O=C(C=Cc1ccccc1)OCC=Cc1ccccc1,4.45,,,,,264.12,0,2,5,81.911,26.3,3.9564
O=C(C=Cc1ccccc1)OCCCc1ccccc1,3.94,,,,,266.13,0,2,6,81.198,26.3,3.8758
CC(C)COC(=O)C=Cc1ccccc1,3.41,,,,,204.12,0,2,4,61.273,26.3,2.899
c1ccc(NNc2ccccc2)cc1,2.94,1.97E-06,19,48.3417,,184.1,2,2,3,60.1294,24.06,3.1256
CC(O)C(=O)O[Hg]c1ccccc1,2.55,,,,,368.03,1,3,3,43.8488,46.53,0.2334
CCC(=O)OCc1ccccc1,2.56,,,,,164.08,0,2,3,46.529,26.3,2.1398
CCCCC(CC)COC(=O)CCCCCCCCC(=O)OCC(CC)CCCC,9.21,,,,,426.37,0,4,21,125.466,52.6,7.6264
c1ccc(OCC2CO2)cc1,1.91,,,,,150.07,0,2,3,41.677,21.76,1.4642
O=C(O)COc1ccccc1,1.34,,,,,152.05,1,2,3,39.5728,46.53,1.15
CC(CN1c2ccccc2Sc2cccnc21)N(C)C,2.45,,,,,285.13,0,4,3,84.957,19.37,3.6344
CNCCCC1c2ccccc2C=Cc2ccccc21,4.12,,,,,263.17,1,1,4,86.8157,12.03,4.3019
CCOP(OCC)OCC,1.05,,,,,166.08,0,3,6,41.798,27.69,2.3228
CC(C)(ON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[N+]3(CCNC(=O)c4ccc(O)c(O)c4Cl)CCCC3)CSC12)c1csc(N)n1)C(=O)O,-2.265,0.5,,,0.910744863,751.15,6,14,13,178.9961,256.9,-0.1817
CCOC(OCC)OCC,1.2,,,,,148.11,0,3,6,38.666,27.69,1.3795
CC12CCCC1C1CCC3CC(O)CCC3(C)C1CC2,4.96,,,,,276.25,1,1,0,82.3508,20.23,4.7801
COc1cc(CCC(C)=O)ccc1O,1.85,,,,,194.09,1,3,4,53.6608,46.53,1.9224
CC(=O)Oc1cccc(C)c1,2.09,,,,,150.07,0,2,1,42.488,26.3,1.92032
N#Cc1c(-c2ccc(Cl)cc2)[nH]c(C(F)(F)F)c1Br,4.38,,,,,347.93,1,1,1,68.6557,39.58,4.98808
CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F,4.83,,,,,405.97,0,3,4,83.921,37.95,5.45548
O=C([O-])CC(S[Au])C(=O)[O-].[Na+].[Na+],-0.11,0.125,,,0.013506258,389.92,0,5,4,26.01,80.26,-8.5521
CC(C)OC(=O)Nc1ccccc1,2.6,,,,,179.09,1,2,2,51.6817,38.33,2.6435
CCCCCC(C=O)=Cc1ccccc1,3.99,,,,,202.14,0,1,6,64.625,17.07,3.8492
COc1cc(OC2CCC(C)(C)CC2)c(F)cc1CNC(=O)C1CCCN1,3.48,,3.151,8.0170893,,378.23,2,4,6,102.4884,59.59,3.5501
Oc1ccc(Nc2ccccc2)cc1,2.82,0.0582,75.1,191.07693,,185.08,2,2,2,57.8315,32.26,3.1358
CCNc1nc(Cl)nc(NCC)n1,2.18,0.2845,6.326,16.0952418,,201.08,2,5,4,53.1644,62.73,1.3886
Oc1cccc(-c2c3nc(c(-c4cccc(O)c4)c4ccc([nH]4)c(-c4cccc(O)c4)c4nc(c(-c5cccc(O)c5)c5ccc2[nH]5)CC4)C=C3)c1,3.22,0.14,,,0.172021779,680.24,6,6,4,205.7406,138.28,9.7608
O=C(Nc1cnn2ccc(N3CCCC3c3cc(F)ccc3F)nc12)N1CCC(O)C1,2.44,0.3,,,,428.18,2,6,3,109.8815,86,2.9475
CCN(CC)CCNC(=O)COc1ccc(Cl)cc1,2.84,,,,,284.13,1,3,8,77.7447,41.57,2.1768
O=C(C=Cc1ccc([N+](=O)[O-])cc1)c1ccccc1,3.41,,,,,253.07,0,3,4,72.9029,60.21,3.4909
CS(=O)(=O)c1ccc(-c2cn3ccccc3n2)cc1,1.8,,,,,272.06,0,4,2,73.7378,51.44,2.4048
CC1COCc2cc3c(cc21)C(C)(C)C(C)C3(C)C,5.89831,,,,,258.2,0,1,0,79.729,9.23,4.5252
CC(O)CN(CC(C)O)CC(C)O,0.18,,,,,191.15,3,4,6,51.4824,63.93,-0.5692
CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,5.98,,,,,388.39,0,0,19,126.6674,0,8.5245
CCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,5.97,,,,,360.36,0,0,17,117.4334,0,7.7443
CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,1.82,,,,,335.06,2,5,5,84.6506,118.41,2.354
CN(C)C=Nc1c(I)cc(I)c(CCC(=O)O)c1I,3.44,,,,,597.81,1,2,5,102.3888,52.9,3.739
COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1,3.3,,10.02,25.493886,,277.02,0,6,5,66.7644,70.83,2.79932
CCCCCCCCCCCCCCC(O)=NC(CO)CCCCCCCCCCCCCC,9.06,,,,,481.49,2,2,28,152.3276,52.82,10.4862
COc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(OC)n1,1.63,,,,,310.07,2,7,5,76.7989,116.43,0.8768
CC(C)(N)Cc1ccccc1,1.9,0.825,,,0.979904612,149.12,1,1,2,48.4124,26.02,1.9664
COc1cc(NS(=O)(=O)c2ccc(N)cc2)ncn1,0.7,,,,,280.06,2,6,4,70.2469,107.2,0.8682
O=C(Cl)c1ccc([N+](=O)[O-])cc1,1.83,,,,,184.99,0,3,2,43.2799,60.21,1.9738
CC(C)c1ccc(C=O)cc1,2.7,,,,,148.09,0,1,2,45.9185,17.07,2.6225
O=C(Cl)c1ccc(Cl)cc1,3,,,,,173.96,0,1,1,41.6355,17.07,2.719
CC(=O)c1ccc(C)cc1,2.1,,,,,134.07,0,1,1,41.1835,17.07,2.19762
CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1,3.31,,,,,357.14,0,5,8,93.588,68.55,4.60028
COC(=O)c1ccc(OC)cc1,2.27,,,,,166.06,0,3,2,44.3335,35.53,1.4818
NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CCC12)c1ccccc1,0.88,,,,,349.08,3,4,4,85.6839,112.73,0.7108
CCCCCCCCOC(=O)c1ccc(O)cc1,4.11,,,,,250.16,1,3,8,71.7653,46.53,3.9095
O=C(O)c1cccc(C(=O)O)c1,1.65,,,,,166.03,2,2,2,40.3606,74.6,1.083
O=C(Cl)c1cccc([N+](=O)[O-])c1,2.03,,,,,184.99,0,3,2,43.2799,60.21,1.9738
CC(=O)c1cccc([N+](=O)[O-])c1,1.42,,,,,165.04,0,3,2,43.1009,60.21,1.7974
Nc1ccc([N+](=O)[O-])cc1O,1.34,,,,,154.04,2,4,1,39.1736,89.39,0.8826
Nc1ccc([N+](=O)[O-])cc1Cl,2.14,,,,,172,1,3,1,42.5188,69.16,1.8304
Cc1ccc([N+](=O)[O-])cc1Cl,2.9,,,,,171.01,0,2,1,42.8434,43.14,2.55662
Cc1cc(C(C)(C)C)cc(C)c1CC1=NCCN1,3.38,,,,,244.19,1,2,2,78.6247,24.39,3.14514
NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1,0.83,,,,,211.02,1,5,3,48.2687,129.37,0.6019
O=C1CCC(C(=O)N2CSCC2C(=O)O)N1,-0.4,0.96,,,,244.05,2,4,2,56.7595,86.71,-0.7489
CCCOC(=O)c1cc(O)c(O)c(O)c1,1.8,0.0258,49.7,126.45171,,212.07,3,5,3,52.0099,86.99,1.3702
O=C(CC1NCCCC1O)Cn1cnc2cc(Br)c(Cl)cc2c1=O,2.32,,,,,413.01,2,6,4,95.3685,84.22,1.8845
CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2.36,0.145,368,936.3024,,330.04,0,8,9,77.565,71.06,2.1218
Cc1nc(NC(=O)N2CCCC2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1,2.81,0.11,,,53.15593355,441.14,2,5,4,107.1041,101.21,3.83502
CC(C1=C(CCN(C)C)Cc2ccccc21)c1ccccn1,3.61,,,,,292.19,0,2,5,92.889,16.13,4.1467
O=[N+]([O-])c1cccc(Cl)c1,2.47,,,,,156.99,0,2,1,38.1064,43.14,2.2482
Cc1cccc(N(C)C)c1,2.8,,,,,135.1,0,1,1,45.506,3.24,2.06102
Cc1cnc(C(=O)NC2CCCCCC=CC3CC3(C(=O)NS(=O)(=O)C3CC3)NC(=O)C3CC(Oc4nc5ccccc5c5ccccc45)CN3C2=O)cn1,,0.022,,,,765.29,3,10,7,203.0964,189.65,3.63692
CN1CCC(Nc2ncc3ncnc(Nc4ccc(F)c(Cl)c4)c3n2)CC1,2.51,,,,,387.14,2,7,4,103.9624,78.86,3.462
Nc1ncc([N+](=O)[O-])s1,0.83,,,,,144.99,1,5,1,33.1808,82.05,0.6335
COC(=O)C1(O)c2ccccc2-c2ccccc21,2.31,,,,,240.08,1,3,1,66.8928,46.53,2.0759
CC(=O)Nc1ccc(S(N)(=O)=O)cc1,-0.04,,,,,214.04,2,3,2,52.1189,89.26,0.2924
CC(=O)Nc1ccc(S(=O)(=O)Cl)cc1,1.43,,,,,232.99,1,3,2,53.7845,63.24,1.5725
NC(=O)Nc1ccc([As](=O)(O)O)cc1,0.54,,,,,259.98,4,2,2,50.1602,112.65,-1.2618
CC=CCC(C)C(=O)C1C(=O)NC(C(C)C)C(=O)N(C)CC(=O)N(C)C(CC(C)C)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,,0.022,,,46.92993471,1213.84,4,12,15,331.9918,275.64,3.7232
CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,2.78,,,,,255.14,1,2,5,73.4978,23.47,2.8312
Cc1cc(C2CC2)nc(Nc2ccccc2)n1,4,0.002141,37.77,96.098211,,225.13,1,3,3,68.4687,37.81,3.40602
CC(C)(C)CC(C)(C)c1ccc(OCCOCC[N+](C)(C)Cc2ccccc2)cc1,5.94,,,,,412.32,0,2,11,126.9754,18.46,6.0724
O=C(C=Cc1ccc(O)c2c1C(C(=O)OC(Cc1ccc(O)c(O)c1)C(=O)O)C(c1ccc(O)c(O)c1)O2)OC(Cc1ccc(O)c(O)c1)C(=O)O,,0.08,,,,718.15,9,14,12,175.0052,278.04,3.3345
Nc1cccc(S(=O)(=O)O)c1,-1.99,,,,,173.01,2,3,1,40.669,80.39,0.5155
COP(OC)OC,-0.2,,,,,124.03,0,3,3,27.947,27.69,1.1525
CCN(CC)CC,1.45,,,,,101.12,0,1,3,33.462,3.24,1.3481
c1ccc(CNc2[nH]cnc3ncnc2-3)cc1,1.57,0.138,0,,,225.1,2,4,3,64.5684,66.49,1.9166
CCOC(=O)C1OC1c1ccccc1,1.93,,,,,192.08,0,3,3,50.689,38.83,1.6896
COc1cc(C=O)ccc1O,1.19,0.322,234,595.3662,,152.05,1,3,2,40.0463,46.53,1.2133
C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,4,,3.31,8.421633,,494.18,2,8,8,138.3714,91.85,4.5508
CCOc1cc(C=O)ccc1O,1.59,,,,,166.06,1,3,3,44.6633,46.53,1.6034
CCN(CC)S(=O)(=O)c1ccc(C(=O)O)cc1,1.6,,,,,257.07,1,3,5,63.5081,74.68,1.4153
C=CCn1c(=O)n(C2OC(CO)C(O)C2O)c2nc(N)[nH]c(=O)c21,-1.25,,,,,339.12,5,10,4,82.2325,168.62,-2.734
CNC(C)(C)Cc1ccccc1,2.47,,,,,163.14,1,1,3,53.2847,12.03,2.2271
CC12CCC3C(=CCc4cc(OS(=O)(=O)[O-])ccc43)C1CCC2=O.[Na+],3.7,0.35,,,,370.09,0,5,2,86.3672,83.5,-0.1251
O=[N+]([O-])c1cc([As](=O)(O)O)ccc1O,1.17,,,,,262.94,3,4,2,45.2733,120.9,-1.1386
O=[N+]([O-])c1cc(C(F)(F)F)ccc1Cl,2.84,,,,,224.98,0,2,1,43.1084,43.14,3.267
Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1.98,0.09602,0,,,182.03,0,4,2,44.4878,86.28,1.81142
CC1C=[C-]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[Mn],6.77,,,,,217.98,0,0,0,37.9055,59.7,1.43666
O=CC=C(c1ccccc1)c1ccccc1,3.28,,,,,208.09,0,1,3,66.027,17.07,3.3172
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)O,0.95,,,,,217,1,4,2,47.648,97.51,1.14992
O=C1c2ccccc2CCc2ccccc21,3.44,,,,,208.09,0,1,0,63.7245,17.07,3.0162
CCOc1ccc(Cc2cc(C34OCC(CO)(O3)C(O)C(O)C4O)ccc2Cl)cc1,1.84,0.05,4.5,11.44935,20.22209321,436.13,4,7,6,108.4212,108.61,1.3565
COc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O,-0.88,0.8,,,1850.78125,297.11,4,10,3,69.2968,148.77,-1.9714
N#Cc1c2ccccc2cc2ccccc12,4.26,,,,,203.07,0,1,0,66.169,23.79,3.86468
COc1ccc(O)c(C(C)(C)C)c1,3.2,0.07217,7.06,17.962758,,180.12,1,2,1,53.3588,29.46,2.6983
OC(Cc1ccccc1Cl)(Cn1cncn1)C1(Cl)CC1,3.08,,,,,311.06,1,4,5,77.9458,50.94,2.6767
NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,0.87,,,,,303.91,2,4,2,59.2084,120.32,0.2882
CCNC(=O)NCCCOc1cccc(CN2CCCCC2)c1,2.81,,,,,319.23,2,3,8,92.7574,53.6,2.7605
CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1,5.28,,,,,234.2,1,1,4,74.7408,20.23,4.7674
O=C1NCCN1,-1.1,,,,,86.05,2,1,0,21.4014,41.13,-0.7008
CC(C)(C)c1ccc(CCOc2ncnc3ccccc23)cc1,5.51,,,,,306.17,0,3,4,93.879,35.01,4.5488
O=C1CCCC1,0.38,,,,,84.06,0,1,0,23.475,17.07,1.1295
Cl[V]Cl.c1cc[cH-]c1.c1cc[cH-]c1,4.72,,,,,249.96,0,0,0,55.776,0,4.1875
Oc1ccc(Cl)cc1Cl,3.06,0.23,,,,161.96,1,1,0,38.1268,20.23,2.699
O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)s1,2.82,,,,,341.04,2,5,8,82.7843,92.7,1.7325
Clc1ccc(Cl)c(Cl)c1,3.99,5.27E-07,,,,179.93,0,0,0,41.472,0,3.6468
Oc1ccccc1O,0.88,0.0268,42.3,107.62389,,110.04,2,2,0,29.7716,40.46,1.0978
c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,4.37,,,,,331.96,0,6,3,90.954,25.78,5.7054
CC(C)C(C)C1(C)CCC2(C)C3CCC4C5(COCC4(C)C(OCC(C)(N)C(C)(C)C)C(n4ncnc4-c4ccncc4)C5)C3=CCC2(C)C1C(=O)O,4.9,0.0035,,,3301.482561,729.52,2,8,8,207.6502,125.38,8.6184
Cc1nc2ccccc2s1,2.47,,,,,149.03,0,2,0,44.357,12.89,2.60472
Cn1ncnc1C1c2n[nH]c(=O)c3cc(F)cc(c23)NC1c1ccc(F)cc1,2.11,0.26,,,2.215247714,380.12,2,6,2,97.9314,88.49,2.6285
c1ccc2[nH]ccc2c1,2.14,,,,,117.06,1,0,0,38.2987,15.79,2.1679
CN(C)C1C(=O)C(C(N)=O)=C(O)C2(O)C(=O)C3=C(O)c4c(O)c(NC(=O)CN5CCCC5)cc(F)c4CC3CC12,0.29,0.18,,,,558.21,6,10,5,138.5063,193.73,0.1374
CC(CNC(=S)[S-])NC(=S)[S-].[Zn+2],-2.08622,,,,,287.89,2,4,3,60.5264,24.06,0.2152
COc1ccc(C)cc1N,1.74,0.4043,19.53,49.690179,,137.08,1,2,1,42.1434,35.25,1.58582
Cc1ccc2sc3cccc(C)c3c2c1,5.01,,,,,212.07,0,1,0,68.805,0,4.67134
COC1C(N(C)C(=O)c2ccccc2)CC2OC1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4,5.89,0.002,,,,570.23,1,6,3,165.1237,77.73,5.9068
CC(=O)Nc1ccccc1C,0.86,,,,,149.08,1,1,1,45.4827,29.1,1.95342
CN(C)Cc1ccccc1O,1.7,,,,,151.1,1,2,2,45.4978,23.47,1.4538
CCCCCCCCS(=O)C(C)Cc1ccc2c(c1)OCO2,5.06,,,,,324.18,0,3,10,92.1164,35.53,4.4555
CC=Cc1ccc2c(c1)OCO2,2.04,,,,,162.07,0,2,1,47.273,18.46,2.4484
O=Cc1ccc2c(c1)OCO2,1.05,,,,,150.03,0,3,1,37.9525,35.53,1.2278
O=C(OCCOCCOCCOC(=O)c1ccccc1)c1ccccc1,2.83,,,,,358.14,0,6,11,95.087,71.06,2.7336
Cc1cccc(Nc2ccccc2)c1,3.37,,,,,183.1,1,1,2,60.9037,12.03,3.73862
O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,2.72,,843,2144.8449,,314.12,0,5,8,84.268,61.83,2.717
CC(C=O)Cc1ccc2c(c1)OCO2,1.9,,,,,192.08,0,3,3,51.497,35.53,1.7928
O=C(OCc1ccccc1)c1ccccc1,3.97,,,,,212.08,0,2,3,62.0035,26.3,3.0436
CC(C)(C#N)c1cc(Cn2cncn2)cc(C(C)(C)C#N)c1,2.68,0.6,,,,293.16,0,5,4,82.844,78.29,2.92876
CC(C)COC(=O)c1ccccc1,3.3,,,,,178.1,0,2,3,51.5625,26.3,2.4994
CCOC(=O)c1ccc(O)cc1,2.46,0.1057,57.24,145.635732,,166.06,1,3,2,44.0633,46.53,1.5689
O=C(CC(=O)c1ccccc1)c1ccccc1,3.05,,,,,224.08,0,2,4,66.162,34.14,3.1423
CCC(=O)OC(C)c1ccccc1,3.12,,,,,178.1,0,2,3,51.24,26.3,2.7008
CN(C)CCOC1(c2ccccc2)CC2CCC1(C)C2(C)C,5.76,0.05,,,,301.24,0,2,5,91.855,12.47,4.3063
CC(O)C1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)C(C)C12,0.27,0.92,,,1.073145604,350.1,1,7,4,80.8028,102.37,-1.895
CCCCCCCCCCCC(=O)N(CCO)CCO,3.6,,,,,287.25,2,3,14,82.5956,60.77,2.7205
CCNc1cc(O)ccc1C,2.94,,,,,151.1,2,2,2,47.0075,32.26,2.13242
CCCCCCCC(=O)CCC1C(O)CC(O)C1CC=CCCCC(=O)OC(C)C,4.51,,,,,424.32,2,5,16,120.0636,83.83,5.1223
Oc1ccc(Cl)cc1Cc1ccccc1,3.6,3.25E-06,4.53,11.525679,,218.05,1,1,2,62.3648,20.23,3.6364
CN1C2CCC1CC(O)C2,0.52,,,,,141.12,1,2,0,39.8138,23.47,0.6039
CC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NC(Cc1ccc(Cl)cc1)C(=O)NC(Cc1cccnc1)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCCNC(N)=O)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C(=O)NC(C)C(N)=O,4.28,0.14,,,3.383845814,1429.67,16,16,38,378.4852,498.17,-0.7158
O=C(O)COc1ccc2ccccc2c1,2.53,,,,,202.06,1,2,3,57.0788,46.53,2.3032
CCN(CC)c1ccc(C=O)cc1,2.4,,,,,177.12,0,2,4,55.3905,20.31,2.3453
NC(=O)n1c(O)c(C(=O)c2cccs2)c2cc(Cl)ccc21,2.73,0.0007,,,,320,2,5,2,81.3457,85.32,3.2196
COc1ccc(C=O)cc1OC,1.22,,,,,166.06,0,3,3,44.9335,35.53,1.5163
CC(Nc1ncnc2[nH]cnc12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1,4.55,0.02,,,33.4344355,416.12,2,6,4,118.2764,88.49,4.4835
CCC1NC(=O)C(NC(=O)c2ncccc2O)C(C)OC(=O)C(c2ccccc2)NC(=O)C2CC(=O)C(CSC3CN4CCC3CC4)CN2C(=O)C(Cc2ccc(N(C)C)cc2)N(C)C(=O)C2CCCN2C1=O,,0.34,,,,1021.47,4,14,10,272.0484,231.2,2.3235
c1ccc2cc3ccccc3cc2c1,4.45,0.0252,13.33,33.915519,,178.08,0,0,0,61.454,0,3.993
Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1,0.85,0.051,10,25.443,,324.04,0,5,3,80.1298,78.99,2.0381
CC=Cc1ccc(OCc2ccccc2)c(OC)c1,4.02432,,,,,254.13,0,2,5,78.476,18.46,4.3073
CC(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)N1CCCC1C(=O)O,-1.11,,,,,487.23,7,8,14,116.0809,228.46,-2.8677
OCCN(CCO)c1ccccc1,0.99,,,,,181.11,2,3,5,52.8266,43.7,0.4776
N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,4,0.0461,1.367,3.4780581,,435.94,1,5,2,80.1768,84.7,4.27918
CC(O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1,-0.49,,,,,404.23,4,8,8,100.3482,145.09,-2.1574
COC(=O)C1=C(C)N=C(C)C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1,5.26,,,,,609.28,0,8,10,172.0664,111.34,6.2315
Oc1c(O)c(Cl)c(Cl)c(Cl)c1Cl,4.28909,,,,,245.88,2,2,0,49.8116,40.46,3.7114
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1,5.09,0.34,,,3.616302057,583.26,2,9,8,166.4369,85.86,5.09
O=[N+]([O-])c1ccccc1Nc1ccccc1,3.66,,,,,214.07,1,3,3,62.8211,55.17,3.3384
Cn1ccc2cc3c(cc21)CCN3C(=O)Nc1cccnc1,2.08,,,,,292.13,1,3,1,87.2247,50.16,3.1679
NCC1CCC(C(=O)O)CC1,-2.11,0.97,,,0.626726573,157.11,2,2,2,42.1382,63.32,0.8361
c1ccc2cnccc2c1,2.08,,,,,129.06,0,1,0,41.743,12.89,2.2348
c1ccc2c(c1)CCCC2,3.49,,,,,132.09,0,0,0,43.084,0,2.5654
CC1=NC(=O)C(C#N)=CC1c1ccc2nccn2c1,0.76,,,,,250.09,0,4,1,69.745,70.52,1.86898
CC1=CC(=O)C2CC1C2(C)C,2.23,,,,,150.1,0,1,0,44.142,17.07,2.1777
CC12CCC(C1)C(C)(C)C2=O,3.52,,,,,152.12,0,1,0,44.236,17.07,2.4017
CC(C)(C)c1nc(-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2F)c(-c2ccnc(N)n2)s1,5.25,0.003,,,582.3443904,519.1,2,7,5,128.8129,110.86,5.3649
Nc1ccn(C2OC(CO)CC2F)c(=O)n1,-1.05,1,,,,229.09,2,6,2,53.4182,90.37,-0.5566
O=C(c1ccccc1)C(O)c1ccccc1,2.13,,,,,212.08,1,2,3,62.1743,37.3,2.6029
CC(=O)NC1CCSC1=O,-0.35,,,,,159.04,1,3,1,39.6867,46.17,0.1546
CCC(C)OC(=O)N1CCCCC1CCO,2.53,0.2842,12.56,31.956408,,229.17,1,3,4,62.2818,49.77,2.1584
CCCCN(CCN(CCCC)C(=O)N1CCOCC1)C(=O)N1CCOCC1,2.78,,,,,398.29,0,4,9,108.538,65.56,2.095
Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,6.25,2.14E-08,22.4,56.99232,,340.24,2,2,2,105.8936,40.46,5.90044
N#Cc1c(Cl)cccc1Cl,2.74,0.06222,7.036,17.9016948,,170.96,0,1,0,41.177,23.79,2.86508
CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1,4.3,0.0115,30.6,77.85558,,405.06,0,6,5,101.177,58.4,4.6655
OC(CN1CCC(Cc2ccc(F)cc2)CC1)c1ccc(Cl)cc1,3.53,,,,,347.15,1,2,5,95.6798,23.47,4.4672
CCOC(=O)COc1ccc2c(=O)cc(-c3ccccc3)oc2c1,3.34,,,,,324.1,0,5,5,90.048,65.74,3.4019
O=S(=O)(O)c1cc(O)c2ccc(Nc3ccccc3)cc2c1,3.21,,,,,315.06,3,4,3,85.1521,86.63,3.5357
O=C1N=NCc2ccccc21,0.75,,,,,146.05,0,2,0,39.3325,41.79,1.7926
COC(=O)c1ccccc1O,2.55,0.107,817,2078.6931,,152.05,1,3,1,39.4463,46.53,1.1788
CN(C)C(CCOc1cccc2ccccc12)c1ccccc1,3.84,,,,,305.18,0,2,6,96.93,12.47,4.9116
CC1COc2c(N3CCN(C)CC3)c(F)c(N)c3c(=O)c(C(=O)O)cn1c23,,0.82,,,,376.15,2,7,2,99.4537,101.03,1.1262
Nc1ccc(O)c([N+](=O)[O-])c1,0.96,,,,,154.04,2,4,1,39.1736,89.39,0.8826
Cc1ccc(O)c([N+](=O)[O-])c1,2.37,,,,,153.04,1,3,1,39.4982,63.37,1.60882
Cc1ccc(N)cc1[N+](=O)[O-],1.56,,,,,152.06,1,3,1,42.2458,69.16,1.48542
CC1=CC(=O)CCC1,0.77,,,,,110.07,0,1,0,32.615,17.07,1.6857
CCC(Cc1ccccc1)(C(=O)c1ccc(N2CCOCC2)cc1)N(C)C,4.06,,,,,366.23,0,4,7,110.6595,32.78,3.659
COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1.94,,,,,198.03,0,5,3,46.3028,95.51,1.5116
O=c1ssc(Cl)c1Cl,2.72,,,,,185.88,0,3,0,38.486,17.07,2.4766
NC(=O)C1CCC2CN1C(=O)N2OS(=O)(=O)O,-3.6,0.93,,,1.236884188,265.04,2,5,3,52.579,130.24,-1.5253
ON=C1CCCC1,0.93,,,,,99.07,1,2,0,27.6895,32.59,1.3906
CCCCC1CN(CC2CCOCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)ncnc3C)CC1)CC2,4.04,0.17,,,,555.38,0,7,7,153.1985,88.1,4.60794
CC1=NN(c2cccc(S(=O)(=O)O)c2)C(=O)C1,1.3,,,,,254.04,1,4,2,61.4686,87.04,1.0459
CC(C)(C)NC(=O)C1CCC2C3CC=C4C=C(C(=O)O)CCC4(C)C3CCC12C,2.69,0.03,,,,399.28,2,2,2,114.1905,66.4,5.101
CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl,4.61,,15.94,40.556142,,333.16,1,3,4,93.9082,46.92,3.8634
SCCCCCCCCS,2.83,,,,,178.08,2,2,7,55.408,0,3.1866
CCCCCCCCCCCCCCOS(=O)(=O)O,3.15,,,,,294.19,1,3,14,78.5786,63.6,4.5069
CCC=CCC=CCC=CCCCCCCCC(=O)OCC,7.01,,,,,306.26,0,2,14,95.897,26.3,6.139
Cc1cc(O)cc2c1OC(C)(CCCC(C)CCCC(C)CCCC(C)C)CC2,9.48,,,,,402.35,1,2,12,124.9168,29.46,8.22342
CC(=O)OCC=C(C)C,1.98,,,,,128.08,0,2,2,36.064,26.3,1.5157
COc1ccc(C)cc1[N+](=O)[O-],2.2,,,,,167.06,0,3,2,44.3854,52.37,1.91182
CCCCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,7.72,,,,,418.31,0,4,18,122.993,52.6,7.5014
O=C(Nc1ccc(CC2CCC(C(O)c3ccccc3)N2)cc1)C1CCc2nccc(=O)n21,2.38,0.4955,,,,444.22,3,6,6,125.9782,96.25,2.766
CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(C)(F)C1O)Oc1ccccc1,1.66,0.297666667,,,,529.16,3,10,10,125.2067,158.18,1.6565
CC(=O)c1ccccc1O,1.92,,,,,136.05,1,2,1,38.1113,37.3,1.5948
Nc1ccccc1C(=O)O,1.21,,,,,137.05,2,2,1,37.8137,63.32,0.967
O=C(O)c1ccccc1Cl,2.05,,,,,156,1,1,1,38.4113,37.3,2.0382
Nc1c2c(nc3ccccc13)CCCC2O,1.63,,,,,214.11,2,3,0,64.0532,59.14,2.1867
C=C(C)C(=O)OCCC(C)OC(=O)C(=C)C,2.3,,,,,226.12,0,4,6,60.758,52.6,2.0036
Cc1ccccc1C(=O)O,2.45,,,,,136.05,1,1,1,38.1383,37.3,1.69322
Cc1ccc(N)cc1S(=O)(=O)O,-1.01,,,,,187.03,2,3,1,45.406,80.39,0.82392
NC(=O)NC(CCC(=O)O)C(=O)O,-2.7,,,,,190.06,4,3,5,41.0127,129.72,-1.0273
CC(=O)NC(CCC(=O)O)C(=O)O,-1.55,,,,,189.06,3,3,5,42.1103,103.7,-0.5595
CC(=O)NC(CC(C)C)C(=O)O,0.18,,,,,173.11,2,2,4,44.6955,66.4,0.6218
CC(C)(C)c1cc(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O,8.29,,,,,424.33,2,2,2,133.8196,40.46,7.8786
Oc1c(Br)cc(Br)cc1Br,4.13,,,,,327.77,1,1,0,51.2068,20.23,3.6797
CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1,-0.19,0.5,,,1.639383649,371.12,1,7,5,94.3475,120.56,1.09568
O=C1C(Cl)=C(Cl)C(=O)C(Cl)=C1Cl,2.22,,,,,243.87,0,2,0,47.478,34.14,2.5166
N#CC(=N)C(N)C#N,-0.54,,,,,108.04,2,4,1,26.9281,97.45,-0.61937
CC1OC=CC(=O)C1=O,0.09,,,,,126.03,0,3,0,29.701,43.37,0.057
CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1c(F)c(F)cc(F)c1F,5.46,,,,,370.02,0,2,4,76.62,26.3,4.8774
CCN(CC)C(=O)N(CC)CC,1.88,,,,,172.16,0,1,4,51.238,23.55,1.79
Cc1c(Cl)cccc1Cl,3.99,,,,,159.98,0,0,0,41.199,0,3.30182
Cc1cc(C)c2c(c1)C(N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)CCCN2CC1CCC(C(=O)O)CC1,,0.001,,,,638.28,1,7,7,154.6148,87.38,7.10364
CC(C)CC1C(c2ccccc2)OC(=O)N1CCCN1CCCCCC1,5.29,,,,,358.26,0,3,7,105.138,32.78,4.8607
Cc1ccc2c(n1)Oc1ccc(C(C)C(=O)OCC(=O)N(C)C)cc1C2,2.73,,,,,354.16,0,5,4,96.364,68.73,2.82142
CCOC(=O)c1ccccc1O,2.94,,,,,166.06,1,3,2,44.0633,46.53,1.5689
CCCCC(CC)COC(=O)c1ccccc1O,4.04,,,,,250.16,1,3,7,71.6953,46.53,3.7654
O=C(OCc1ccccc1)c1ccccc1O,3.11,3.35E-08,841,2139.7563,,228.08,1,3,3,63.6683,46.53,2.7492
CC(=O)Nc1ccc(OC(=O)c2ccccc2O)cc1,2.54,,,,,271.08,2,4,3,73.811,75.63,2.5698
CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,4.19,,,,,262.16,1,3,2,74.1063,46.53,3.7638
O=C(Oc1ccccc1)c1ccccc1O,3.6,,,,,214.06,1,3,2,59.5073,46.53,2.6114
CO[Si](C)(OC)OC,1.62,,,,,136.06,0,3,3,32.645,27.69,0.4943
CC1(C)C(=O)N(Cl)C(=O)N1Cl,1.72,,,,,195.98,0,2,0,39.866,40.62,1.3368
Nc1c2c(nc3c1CCC3)CCCC2,1.9,,,,,188.13,1,2,0,57.3164,38.91,2.0313
O=c1[nH]c2ccccc2c(=O)o1,-0.08,,,,,163.03,1,3,0,43.1047,63.07,0.4813
CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CSC12)c1nsc(N)n1.O=S(=O)(O)O,-1.78,,,,,613.05,4,15,7,134.4875,258.71,-3.1427
N#CC(C#N)=Cc1cc(O)c(O)c(O)c1,-0.62,,,,,202.04,3,5,1,50.6394,108.27,1.23396
N#CC(C#N)=Cc1ccc(O)c(O)c1,0.46,,,,,186.04,2,4,1,48.9746,88.04,1.52836
O=C1c2ccccc2C(=O)N1CO,0.44,,,,,177.04,1,3,1,44.0278,57.61,0.2324
CCOC(=O)c1ccc(C#Cc2ccc3c(c2)C(C)(C)CCS3)nc1,4.25,,,,,351.13,0,4,2,100.9825,39.19,4.4315
O=C(CS(=O)Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1,2.43,,,,,431.19,1,6,11,116.4311,84.67,2.6606
CC(C)=CCCC(C)=CCCC(C)=CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)C=CC4(C)C3C(O)CC21C,4.77,,,,,578.36,2,6,10,164.3346,100.9,6.5277
CN(C)CCOC(c1ccccc1)c1ccc(Br)cc1,3.79,,,,,333.07,0,2,6,86.933,12.47,4.1167
CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1,4.62,0.005446,3.353,8.5310379,,297.27,0,3,5,87.374,21.7,4.0663
C=C1N(C)c2ccccc2C1(C)C,3.39553,,,,,173.12,0,1,0,57.011,3.24,2.9277
C=CC1CN2CCC1CC2C(O)c1ccnc2ccccc12,3.14,,,,,294.17,1,3,3,88.4748,36.36,3.1646
O=P(O)(O)C(O)(Cn1ccnc1)P(=O)(O)O,-1.28,0.78,,,1.095807346,272,5,5,4,51.265,153.11,-1.1154
CC1(C)OC2CC(=O)OCC23C1CC(=O)C1(C)C3CCC2(C)C(c3ccoc3)OC(=O)C3OC321,1.05,,,,,470.19,0,8,1,114.158,104.57,3.1374
O=C(c1ccccc1)c1ccccc1O,3.52,,,,,198.07,1,2,2,57.9813,37.3,2.6232
CC[N+]1(C)CCCC1.F[B-](F)(F)F,-3.05,,,,,201.13,0,0,1,45.8794,0,2.5467
CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC,8.1,0.0233,0,,,390.28,0,4,16,113.759,52.6,6.7212
CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC,3.64,,,,,366.2,0,6,14,98.461,71.06,3.6336
COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC)C1OC,1.83,,,,,428.23,1,6,4,116.1827,73.02,2.9347
COCCOC(=O)c1ccccc1C(=O)OCCOC,1.35,,,,,282.11,0,6,8,70.759,71.06,1.293
CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,7.52,,2.646,6.7322178,,390.28,0,4,14,113.619,52.6,6.433
O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,2.15,,,,,225.96,0,2,0,53.835,34.14,2.7548
Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,3.31,0.0305,30.8,78.36444,,223.06,1,3,0,64.1614,60.16,2.0442
CC(=O)OCC(=O)C1(O)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,2.82,,,,,434.21,2,6,3,109.4916,100.9,2.4665
COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C,3.89,0.01139,41.5,105.58845,,396.09,0,5,5,87.9395,51.55,4.5165
COC1CC(OC2C(C)OC(OC3C(C)=CCC4CC(CC5(C=CC(C)C(C6CCCCC6)O5)O4)OC(=O)C4C=C(C)C(O)C5OCC(=CC=CC3C)C45O)CC2OC)OC(C)C1O,2.72,,,,,898.51,3,14,7,234.4254,170.06,5.9116
CCOC(=O)c1ccccc1C(=C1C=C(Br)C(=O)C(Br)=C1)c1cc(Br)c(O)c(Br)c1,5.77,0.0114,0,,,657.76,1,4,4,130.9543,63.6,7.0361
CN(C)CCOc1ccccc1Cc1ccccc1,3.25,,,,,255.16,0,2,6,79.739,12.47,3.2178
CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1ccccc1,5.22,,25.12,63.912816,,500.19,2,3,9,129.5335,78.87,5.7398
CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1,0.85,,,,,620.12,2,14,9,154.5121,175.4,2.29812
COC=C(C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1,3.7,,57.1,145.27953,,367.1,0,5,6,87.015,57.65,3.8397
O=C(O)C1CN(CC=CP(=O)(O)O)CCN1,-0.28,,,,,250.07,4,4,4,57.0506,110.1,-0.9638
O=C(NC1CCNCC1)C1CCC2CN1C(=O)N2OS(=O)(=O)O,-3.1,0.78,,,0.933847843,348.11,3,6,4,77.419,128.28,-1.1424
COc1ccc(C2C(=O)c3ccccc3C2=O)cc1,2.88,,,,,252.08,0,3,2,70.838,43.37,2.858
COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(F)cc1Cl,3.77,,645,1641.0735,,403.02,0,8,4,95.176,65.59,2.7951
CCC(=O)N(c1ccccc1)C1CCN(C(C)Cc2cccs2)CC1,4.29,,,,,356.19,0,3,6,106.299,23.55,4.5867
CCC(=O)N(c1ccccc1)C1CCN(Cc2cccs2)CC1,3.63,,,,,328.16,0,3,5,96.837,23.55,4.1557
Cc1nnc2n1-c1sc(CCc3ccc(CC(C)C)cc3)cc1C(c1ccccc1Cl)=NC2C,6.48,,,,,488.18,0,5,6,141.871,43.07,7.18632
O=[N+]([O-])c1c(Cl)c(Cl)cc(Cl)c1Cl,4.37,,,,,258.88,0,2,1,53.1364,43.14,4.2084
O=C1c2cccc(O)c2C(=O)c2cccc(O)c21,3.02934,,,,,240.04,2,4,0,63.0786,74.6,1.8732
O=C1c2cccc(O)c2C(=O)c2c(O)cccc21,2.94,,,,,240.04,2,4,0,63.0786,74.6,1.8732
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3O)C3COC(=O)C23)OCO4)cc(OC)c1OP(=O)(O)O,1.71,,,,,668.15,4,14,7,149.3527,207.36,1.1045
O=C1OC(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c21,2.66,,,,,283.86,0,3,0,56.228,43.37,3.6108
CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1,6.81,,6,15.2658,,608.1,3,5,9,150.7205,121.8,6.7584
CC(C)NCC(O)COc1ccccc1-n1cccc1,2.88,,,,,274.17,2,4,7,80.4095,46.42,2.215
Nc1c(S(=O)(=O)O)cc(Br)c2c1C(=O)c1ccccc1C2=O,1.62,,,,,380.93,2,5,1,81.676,114.53,2.0534
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1,5.27,,2.873,7.3097739,,492.01,2,4,6,91.9059,76.66,5.3837
Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C,4.65,,,,,278.13,0,4,2,75.1568,86.28,3.77032
CCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,4.64,2.20E-08,0,,,338.21,3,5,12,93.5629,86.99,4.8811
O=C(O)CCn1c2c(c3ccccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2,3.12,0.032,3.81,9.693783,,416.12,2,4,6,106.7253,88.4,3.0909
CN(C)CCCSc1ccccc1NC(=O)C=Cc1ccccc1,3.96,,,,,340.16,1,3,8,104.4427,32.34,4.3823
CCC(C)C(=O)O,1.18,,,,,102.07,1,1,2,27.0908,37.3,1.1171
O=C(NC(O)C(Cl)(Cl)Cl)NC(O)C(Cl)(Cl)Cl,0.57,,,,,351.85,4,3,2,64.261,81.59,1.6628
O=[Bi]O[As](=O)(O)c1ccc(NC(=O)CO)cc1,-10.91,,,,,498.94,3,5,5,57.9763,112.93,-1.8326
Cc1nc(NS(=O)(=O)c2ccc(N)cc2)nc(C)c1Br,0.77,,,,,355.99,2,5,3,80.8689,97.97,2.23894
O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,1,,,,,355.03,3,6,7,84.864,125.46,1.7472
Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,3.17,,,,,325.13,0,3,4,94.798,21.06,4.3338
Brc1c(Br)c(Br)c(Oc2c(Br)c(Br)c(Br)c(Br)c2Br)c(Br)c1Br,7.74,,,,,949.18,0,1,2,129.958,9.23,11.1039
COC(=O)C1=C(C)N=C(C)C(C(=O)OCCc2ccc(N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)C1c1cccc([N+](=O)[O-])c1,6.32,,,,,686.31,0,9,11,196.7704,114.58,6.9136
CCCCCCCCCCCSCC(=O)O,4.66,,,,,246.17,1,2,12,72.1878,37.3,4.335
O=S(=O)(c1ccc(Cl)cc1)c1cc(Cl)c(Cl)cc1Cl,4.61,,,,,353.88,0,2,2,78.3758,34.14,5.133
CC(CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,3.29,,,,,285.13,0,2,4,70.6125,20.31,3.62
CC1=C(C=O)C(C)(C)CC=C1,2.5,,,,,150.1,0,1,1,46.302,17.07,2.4879
CC1(C)C(=O)NC(=O)N1CO,-0.02,0.921,13.1,33.33033,,158.07,2,3,1,36.5425,69.64,-0.7334
Clc1ccc(C2(Cn3cncn3)CC(Br)CO2)c(Cl)c1,3.24,,,,,374.95,0,4,3,81.446,39.94,3.6642
CC(=O)O[Pb](c1ccccc1)(c1ccccc1)c1ccccc1,6.24,,,,,498.11,0,2,4,95.748,26.3,2.2166
CC(C)OP(OC(C)C)OC(C)C,2.76,,,,,208.12,0,3,6,55.583,27.69,3.4883
O=C(C(Cl)(Cl)Cl)C(Cl)(Cl)Cl,4.02,,,,,261.81,0,1,0,45.587,17.07,3.2959
CCC(C)C(NC(=O)CN)C(=O)NC(C(=O)NC(CCC(=O)O)C(=O)NC(CCC(N)=O)C(=O)NC1CSSCC2NC(=O)C(C(C)CC)NC(=O)C(CO)NC(=O)C(C(C)O)NC(=O)C(CSSCC(NC(=O)C(CC(C)C)NC(=O)C(Cc3c[nH]cn3)NC(=O)C(CCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)C(N)Cc3ccccc3)C(C)C)C(=O)NCC(=O)NC(CO)C(=O)NC(Cc3c[nH]cn3)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CCC(=O)O)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(C(=O)NCC(=O)NC(CCC(=O)O)C(=O)NC(CCCNC(=N)N)C(=O)NCC(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccccc3)C(=O)NC(Cc3ccc(O)cc3)C(=O)NC(C(=O)NC(CC(=O)O)C(=O)NC(CCCCN)C(=O)NC(C(=O)O)C(C)O)C(C)O)CSSCC(C(=O)NC(CC(N)=O)C(=O)O)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CC(N)=O)NC(=O)C(CCC(=O)O)NC(=O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)C(Cc3ccc(O)cc3)NC(=O)C(CC(C)C)NC(=O)C(CO)NC2=O)NC1=O)C(C)C,,0.9,,,228.1746032,5821.61,80,84,129,1462.6287,2345.16,-20.40383
Cc1cccc(Cl)c1C(=O)NC(Cc1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O,,0.1,,,,505.04,3,4,7,127.4352,108.39,5.02822
CNC(=O)ON=CC(C)(C)SC,1.13,0.4809,0.7456,1.89703008,,190.08,1,4,3,51.6267,50.69,1.4698
C=CC(C)(CCC=C(C)C)OC=O,3.71,,,,,182.13,0,2,6,54.416,26.3,2.8505
O=P(OCCCl)(OCCCl)OCCCl,1.44,0.44,2.04,5.190372,,283.95,0,4,9,57.6225,44.76,2.8607
NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1,-0.46,,,,,404.11,2,6,3,98.9787,101.45,2.0386
C=CC(C)(CCC=C(C)C)OC(C)=O,3.93,,,,,196.15,0,2,5,59.033,26.3,3.2406
COP(=S)(OC)Oc1ccc(S(N)(=O)=O)cc1,2.05,,,,,296.99,1,6,5,66.7462,87.85,1.2301
CCOP(=S)(OCC)Oc1ccc(S(C)=O)cc1,2.23,,,,,308.03,0,5,7,76.9394,44.76,3.1003
O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,4.59,0.002852,26.44,67.271292,,326.07,0,4,6,88.8165,44.76,5.3315
CCCCC(CC)(CO)CO,1.88,,,,,160.15,2,2,6,46.4206,40.46,1.5576
CC[N+](CC)(CCNC(=O)C(=O)NCC[N+](CC)(CC)Cc1ccccc1Cl)Cc1ccccc1Cl,4.17,,,,,536.27,2,2,14,148.7502,58.2,4.6392
OCC(CO)(CO)CO,-1.69,,,,,136.07,4,4,4,30.7762,80.92,-2.058
CCC(N)(CO)CO,-1.45,,,,,119.09,3,3,3,31.381,66.48,-0.9215
C[N+]1(C)CCN(CC(O)(c2ccccc2)C2CCCCC2)CC1,4.69,,,,,317.26,1,2,4,95.1962,23.47,2.8465
C[N+]1(C)C2CCC1CC(OC(=O)c1c[nH]c3ccccc13)C2,3.01,,,,,299.18,1,2,2,85.6546,42.09,3.0945
Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,2.69,0.065,0,,,311.13,2,4,3,80.0732,78.51,1.77392
CCCCCCCCCCCCCC[n+]1ccccc1,7.13,,,,,276.27,0,0,13,87.715,3.88,5.6752
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2OCN4C)CC1,0.32,,,,,362.14,1,7,2,94.4713,78.25,0.5083
CNC1C(O)C(OC2C(NC(=O)C(O)CCN)CC(N)C(OC3OC(CNCCO)=CCC3N)C2O)OCC1(C)O,-6.1,0.84,,,0.490413483,592.34,11,15,13,144.6763,269.29,-5.3611
OC(c1ccccc1)(c1ccccc1)C1CCNCC1,2.86,,,,,267.16,2,2,3,81.4765,32.26,2.9221
O=C(Nc1ccc(Cl)c(Cl)c1)c1cc(Cl)cc(Cl)c1O,5.11,9.31E-09,0,,,348.92,2,2,2,82.542,49.33,5.2581
C=CCC1(C(C)CC)C(=O)NC(=O)NC1=O,1.47,,,,,224.12,2,3,4,58.3834,75.27,0.961
O=S1(=O)OC(c2cc(Br)c(O)c(Br)c2)(c2cc(Br)c(O)c(Br)c2)c2ccccc21,4.78,,0,,,665.7,2,5,2,121.6084,83.83,6.1586
CCC1(c2ccccc2)C(=O)NC(=O)N(C)C1=O,1.84,,,,,246.1,1,3,2,64.7197,66.48,1.0426
COC1=CC=C2C3Cc4ccc(OC)c5c4C2(CCN3C)C1O5,2.52,,,,,311.15,0,4,2,87.002,30.93,2.4245
CNC(=Nc1ccc(C2N=NC(=O)CC2C)cc1)NC#N,1.27,,,,,284.14,2,4,2,77.7304,102,2.02388
CC(=O)Oc1ccc(C2(c3ccc(OC(C)=O)cc3)C(=O)Nc3ccccc32)cc1,4.95,,,,,401.13,1,5,4,110.4557,81.7,3.8237
OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,5.02,1.57E-08,27.8,70.73154,,367.91,1,1,2,86.1928,20.23,5.5995
CC1(C)C2CCC1(C)C(OC(=O)CSC#N)C2,3.09,,,,,253.11,0,4,3,67.18,50.09,2.95868
O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,3.15,,,,,385.82,2,2,2,72.5886,74.6,3.2335
O=C1OC(=O)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,2.83,,,,,367.81,0,3,0,68.416,43.37,3.1477
O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)O,0.86,,,,,267.07,3,4,6,63.4393,112.93,0.8407
CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,2.49,0.47,1.9,4.83417,6.698028674,441.14,2,6,11,116.513,104.81,1.9829
CCS(=O)(=O)C(C)(C)S(=O)(=O)CC,2.44,,,,,228.05,0,4,4,53.0006,68.28,0.5919
CC(C)(CO)c1cc2cc(NC(=O)C3(c4ccc5c(c4)OC(F)(F)O5)CC3)c(F)cc2n1CC(O)CO,99,0.01,,,10.99570828,520.18,4,7,8,127.2871,113.18,3.3953
C#CC(C)(C)O,0.28,,,,,84.06,1,1,0,25.1308,20.23,0.3905
C=CC(C)(C)O,0.81,,,,,86.07,1,1,1,26.4948,20.23,0.9433
O=CC(Br)(Br)Br,3.02,,,,,277.76,0,1,0,35.576,17.07,2.0238
C[Hg]Cl,2.83,,,,,251.96,0,0,0,11.717,0,1.2708
[N-]=[N+]=CC(=O)OCC(N)C(=O)O,-2,,,,,173.04,2,4,4,36.2536,126.02,-1.7579
CC(=O)OC12COC1CC(O)C1(C)C(=O)C(O)C3=C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,2.21,0.04,,,85.99152835,807.35,5,14,8,203.6044,224.45,3.2596
COCCc1ccccn1,1.08,,,,,137.08,0,2,3,39.817,22.12,1.2705
COc1cc2c(cc1O)CCNC21CSC2c3c(OC(C)=O)c(C)c4c(c3C(COC1=O)N1C(O)C3Cc5cc(C)c(OC)c(O)c5C(C21)N3C)OCO4,2.88,0.06,,,,761.26,4,15,3,194.5791,168.72,3.41324
CC1CC(=O)N=NC1c1ccc(NCC(C)(C)NCC(O)COc2cc(Cl)ccc2C#N)cc1,3.29,,,,,483.2,3,7,10,131.0672,119.1,4.49138
CN=C(NC)NCc1ccccc1,0.88,,,,,177.13,2,1,2,55.7004,36.42,0.9814
CC(=O)NNc1ccccc1,1.4,,,,,150.08,2,2,2,43.8814,41.13,1.1496
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,3.47,0.01,,,314.138986,422.16,2,6,8,115.9235,92.51,4.2668
Cc1ccc(-c2ccccc2C#N)cc1,3.29,,,,,193.09,0,1,1,61.33,23.79,3.5337
O=C1c2ccccc2C(=O)C1c1ccc(Cl)cc1,3.61,,,,,256.03,0,2,1,69.296,34.14,3.5028
O=C1c2ccccc2C(=O)C1c1ccc(Br)cc1,3.76,,,,,299.98,0,2,1,71.986,34.14,3.6119
CCC(CN)=C(c1ccccc1)c1ccccc1,3.7,,,,,237.15,1,1,4,78.2514,26.02,3.8572
C=COCC1CCC(CO)CC1,3.08,,,,,170.13,1,2,4,48.6828,29.46,1.9452
O=C(O)C(=O)Nc1cccc(-c2nnn[nH]2)c1,0.69,,,,,233.05,3,5,2,55.8792,120.86,-0.1102
Cc1ccccc1C(=O)N1CCC(=NOS(=O)(=O)O)c2ccc(Cl)cc21,2.94,,,,,394.04,1,5,3,98.0951,96.27,3.22242
O=C(c1ccccc1)c1ccc(O)c(O)c1O,2.83,0.0185,94.1,239.41863,,230.06,3,4,2,61.3109,77.76,2.0344
N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1,3.23,0.0188,21.7,55.21131,,336.11,0,4,6,93.528,54.5,4.02588
O=C1c2c(O)cccc2Cc2cccc(O)c21,3.19,,,,,226.06,2,3,0,62.4521,57.53,2.233
COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,0.73,0.4548,0,,,305.14,2,5,5,79.832,100.88,1.2173
CNC(=O)Oc1ccccc1OC(C)C,1.52,0.2159,6.899,17.5531257,,209.11,1,3,3,57.2897,47.56,2.192
O=C1NC(O)CCN1C1OC(CO)C(O)C1(F)F,-1.4,0.64,,,6.007824914,268.09,4,5,2,52.5621,102.26,-1.5665
O=C(O)c1ccc2cc(C(=O)O)ccc2c1,2.11,,,,,216.04,2,2,2,57.8666,74.6,2.2362
CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,3.06,0.5653,4.04,10.278972,26.65562914,733.46,5,14,7,186.258,193.91,1.7856
C=C1CCC2OC2(C)CCC2C1CC2(C)C,5.09,,,,,220.18,0,1,0,66.264,12.53,3.9364
Nc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1,-1.29,1,,,1.077703552,279.06,4,7,6,61.7793,147.9,-1.6618
O=C(c1ccccc1)c1ccc(O)cc1,3.07,,,,,198.07,1,2,2,57.9813,37.3,2.6232
CC(C)CC1NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,3.83,,,,,1140.71,10,12,16,310.3704,325.46,1.2278
CC(Cc1ccc(OCC(=O)O)cc1)NCC(O)c1csc(C(F)(F)F)n1,2.04,,,,,404.1,3,6,9,92.8173,91.68,2.8795
COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2n1,1.8,,,,,346.11,1,6,5,90.8161,89.99,2.29474
O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CCN(CC(=O)O)C(COCc1ccccc1)C(=O)O,0.25,1,,,,513.2,5,9,20,122.518,205.45,-1.0992
CC1CN(c2c(F)c(F)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)CC(C)N1,1.36,,,,,395.15,2,5,3,97.585,74.57,2.6385
CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21,5.23,0.01,14,35.6202,,315.08,0,2,3,92.267,3.24,5.188
CC1(C)C2=CCCC(C)(C)C23CCC1C3,4.85,,,,,204.19,0,0,0,64.653,0,4.5591
O=C(c1ccc(F)cc1)C1CCN(CCn2c(=S)[nH]c3ccccc3c2=O)CC1,2.66,,,,,411.14,1,5,5,113.2872,58.1,3.79309
CON=C1CC2(CC3CC(CC=C(C)CC(C)C=CC=C4COC5C(O)C(C)=CC(C(=O)O3)C45O)O2)OC(C(C)=CC(C)C)C1C,5.81,,,,,639.38,2,9,3,175.7326,116.04,5.7289
CCCCC(CC)CN1C(=O)C2C3C=CC(C3)C2C1=O,3.7,,134.3,341.69949,,275.19,0,2,6,77.743,37.38,3.0099
NCC(CC(=O)O)c1ccc(Cl)cc1,-0.95,0.69,,,0.576257289,213.06,2,2,4,55.5002,63.32,1.857
CCC(CO)NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1,1.72,,,,,339.19,3,3,4,99.1952,68.36,1.9247
CCSC(=O)N(CC)C1CCCCC1,3.92,,34.48,87.727464,,215.13,0,2,3,62.781,20.31,3.5141
Clc1nc(C(Cl)(Cl)Cl)c(Cl)c(Cl)c1Cl,5.03,,,,,330.79,0,1,0,63.514,12.89,5.5219
CCC(=O)Oc1ccc2c(c1)CCC1C2CCC2(C)C(OC(=O)CC)CCC12,6.69,,,,,384.23,0,4,4,107.156,52.6,5.1799
COc1c(-c2ccc3cc(NS(C)(=O)=O)ccc3c2)cc(-n2ccc(=O)[nH]c2=O)cc1C(C)(C)C,3.42,0.005,,,,493.17,2,6,5,139.3202,110.26,4.0236
O=S(=O)(O)CCCN1CCOCC1,-0.68,,,,,209.07,1,4,4,48.2916,66.84,-0.4035
C#CC(O)(C=CCl)CC,1.6,,,,,144.03,1,1,2,39.0668,20.23,1.5132
O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1,2.68,0.984,0.3364,0.85590252,,273,2,2,3,64.3945,66.4,2.7967
Cc1cc(N)n(-c2ccccc2)n1,1.59,,,,,173.1,1,3,1,52.7134,43.84,1.76292
COc1ccc(CC(NC(=O)CC(C)(C)N)C(=O)NC(Cc2cnc[nH]2)C(=O)NC(CC2CCCCC2)C(O)C(O)CC(C)C)cc1,1.6,0.07,,,,656.43,7,8,18,180.3258,191.69,2.5236
CC1Sc2c(C(=O)O)c(=O)c3cc(F)c(N4CCNCC4)cc3n21,1.07,,,,,349.09,2,6,2,90.776,74.57,1.8726
C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O)CC1O,4.42,,,,,412.3,3,3,5,121.7604,60.69,5.0906
CNC1CC2OC(C)(C1OC)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4O,3.45,0.0022,,,,482.2,3,7,2,136.9037,89.68,3.8449
CCCCCCCCCCCCCCCCCCO,7.91,,,,,270.29,1,1,16,86.6318,20.23,6.2402
CCCCCCCCC=CCCCCCCCCN,7.62,,,,,267.29,1,1,15,88.5064,26.02,5.9826
C=CCCCCCCCCCCCCCCCC,9.08,,,,,252.28,0,0,15,85.126,0,7.0438
Cc1nc2ccc(CN(C)c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)s3)cc2c(=O)[nH]1,1.3,0.05,,,,458.13,4,7,9,119.2865,152.69,1.97722
CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(Cc2ccc(F)cc2)CCO1,3.07,,,,,421.16,2,5,7,110.7836,76.82,3.0908
CCCCCCCCC=CCCCCCCCCCCCC(=O)O,8.64,,,,,338.32,1,1,19,105.5558,37.3,7.6689
CCCCCCCCCCCCCCCCBr,8.37,,,,,304.18,0,0,14,84.106,0,6.8626
COc1c(N2CCNC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12,0.9,0.8,,,1.405377095,375.16,2,6,4,99.626,83.8,1.9804
N#Cc1ccc(C(c2ccc(C#N)cc2)n2cncn2)cc1,2.18,0.41,,,0.31974362,285.1,0,5,3,79.577,78.29,2.65916
CCCCCC1=C(C)CCC1=O,3.13823,,,,,166.14,0,1,4,51.083,17.07,3.2461
CCCCCCCCC=CCCCCCCCC(=O)O,7.64,,,,,282.26,1,1,15,87.0878,37.3,6.1085
CCCCCCCCCCCCCCN(C)C,5.27,,,,,241.28,0,1,13,79.632,3.24,5.2491
O=C(O)Cn1c(=O)n(Cc2ccc(Br)cc2F)c(=O)c2ccc(Cl)cc21,3.03,0.0091,,,,439.96,1,5,4,98.3158,81.3,2.8511
CCCCOCCOCCOCCCC,1.92,,,,,218.19,0,3,12,62.273,27.69,2.6364
CCCCCCCCCCCCCCO,6.19,,,,,214.23,1,1,12,68.1638,20.23,4.6798
CCCCCCCCCCCCCCBr,7.51,,,,,276.15,0,0,12,74.872,0,6.0824
CCCCCCCCCCCCCO,5.45,,,,,200.21,1,1,11,63.5468,20.23,4.2897
CCCCCCCCCCCCCCCCN(C)C,5.82,,,,,269.31,0,1,15,88.866,3.24,6.0293
CCCCNc1ccccc1,3.58,,,,,149.12,1,1,4,49.8397,12.03,2.8986
CCCCCCCCCCCCCCCC(=O)Cl,7.55631,,,,,274.21,0,1,14,81.172,17.07,6.2331
CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O,4,,,,,354.18,1,3,8,100.9918,71.44,4.61
CCCCCCCCCCCCOC(C)=O,5.78,,,,,228.21,0,2,11,68.477,26.3,4.4704
CCCCCC=CCC=CCCCCCCCC(=O)OC,6.82,,,,,294.26,0,2,14,91.374,26.3,5.9729
CCCCCCCCC=CCCCCCCCC(=O)OC,7.45,,,,,296.27,0,2,15,91.468,26.3,6.1969
OCCOCCOCCOCCO,-0.76,,,,,194.12,2,5,10,46.6286,68.15,-0.9792
CCCCCCOCCOCCO,1.7,,,,,190.16,1,3,10,52.8658,38.69,1.5922
NCCNCCNCCNCCN,-0.26,,,,,189.2,5,5,10,56.7179,88.13,-2.3274
CCCCOCCOCCSC#N,1.68,,,,,203.1,0,4,9,54.617,42.25,2.03398
CCCCCCCCCCCCS,5.9,,,,,202.18,1,1,10,65.697,0,4.8371
CCCCCCCCCCCCO,5.13,,,,,186.2,1,1,10,58.9298,20.23,3.8996
CCCCCCCCCCCCCl,6.61,,,,,204.16,0,0,10,62.564,0,5.1461
CC1=CC(=O)CC(C)(C)C1=O,2.05,,,,,152.08,0,2,0,42.169,34.14,1.5008
CCOCCOCCOCCO,0.03,1,0,,,178.12,1,4,9,45.2168,47.92,0.0484
COCCOCCOCCOC,-0.16,0.66,0,,,178.12,0,4,9,45.39,36.92,0.3124
C=CCCCCCCCCC=O,4.11,,,,,168.15,0,1,9,53.197,17.07,3.4921
CCCCCCCCCCC=O,4.15,,,,,170.17,0,1,9,53.291,17.07,3.7161
O=[N+]([O-])c1cc[n+]([O-])cc1,-0.55,,,,,140.02,0,3,1,32.0564,70.08,0.2282
CCCCCCCCCCCO,4.42,,,,,172.18,1,1,9,54.3128,20.23,3.5095
C=CCCCCCCCCCC,5.84,,,,,168.19,0,0,9,57.424,0,4.7032
Cc1nc(C)c(C)nc1C,1.28,,,,,136.1,0,2,0,40.98,25.78,1.71028
CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,4.25,0.03378,22.4,56.99232,,352.22,1,2,3,105.1247,49.41,4.45154
Cc1cc(Cl)c(C)cc1Cl,3.85,,,,,174,0,0,0,45.936,0,3.61024
Cc1cc(O)c(Cl)cc1C,3.31,,,,,156.03,1,1,0,42.5908,20.23,2.66244
CCCCCCCCCCCC,6.1,,,,,170.2,0,0,9,57.518,0,4.9272
CN1CC2CC1CN2c1cc2c(cc1F)c(=O)c(C(=O)O)cn2C1CC1,0.6,,,,,357.15,1,5,3,95.5653,65.78,2.0664
CCCCCCCCCCCCCCCC(=O)OC,7.38,,,,,270.26,0,2,14,82.328,26.3,5.6407
C=CCCCCCCCCC(=O)O,3.86,,,,,184.15,1,1,9,54.7688,37.3,3.3778
CC(CO)c1ccccc1,2.16,,,,,136.09,1,1,2,41.9428,20.23,1.7824
CCCCCCCCCCC(=O)O,4.42,,,,,186.16,1,1,9,54.8628,37.3,3.6018
CCOCCOCCOCC,0.39,,,,,162.13,0,3,8,43.805,27.69,1.076
CCN(CC)CCS(=O)(=O)C1CCN2C(=O)c3coc(n3)CC(=O)CC(O)C=C(C)C=CCNC(=O)C=CC(C)C(C(C)C)OC(=O)C12,2.81,0.82,,,,690.33,2,11,7,179.5708,176.42,2.2693
COCCOCCOCCO,-0.07,,,,,164.1,1,4,8,40.5998,47.92,-0.3417
CCCCOCCOCCO,0.56,,,,,162.13,1,3,8,43.6318,38.69,0.812
CCCCCCCCCC=O,3.59,,,,,156.15,0,1,8,48.674,17.07,3.326
CCCCCCCCCCO,4.57,,,,,158.17,1,1,8,49.6958,20.23,3.1194
CCCCCCCCCCBr,5.52,,,,,220.08,0,0,8,56.404,0,4.522
FC(F)C(F)(F)OCC(Cn1cncn1)c1ccc(Cl)cc1Cl,3.56,0.02484,0,,,371.02,0,4,7,76.128,39.94,4.2432
OCCOCCOCCO,-1.75,,,,,150.09,2,4,7,35.8096,58.92,-0.9958
ClCCOCCOCCCl,1.07,,,,,186.02,0,2,7,43.078,18.46,1.4972
CC(=O)c1ccccn1,0.85,,,,,121.05,0,2,1,34.2415,29.96,1.2842
CN(C)c1ccncc1,1.34,,,,,122.08,0,2,1,38.564,16.13,1.1476
CCCCCCOCCO,1.86,,,,,146.13,1,2,7,42.0468,29.46,1.5756
NCCNCCNCCN,-0.37,,,,,146.15,4,4,7,43.8482,76.1,-1.917
CC(C)(C)N(NC(=O)c1ccc(Cl)cc1)C(=O)c1ccccc1,3.23,,,,,330.11,1,2,2,91.2827,49.41,3.9257
C1CCCNCCC1,2.1,,,,,113.12,1,1,0,35.9547,12.03,1.5401
Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,3.72,,,,,346.2,2,2,6,108.3775,39.26,4.9855
CCCCCCCCCCCCN(C)C,3.95,0.00699,34.2,87.01506,,213.25,0,1,11,70.398,3.24,4.4689
Cc1ccc(O)cn1,0.12,,,,,109.05,1,2,0,30.6388,33.12,1.09562
[O-][n+]1ccc(Cl)cc1,-0.44,,,,,129,0,1,0,30.412,26.94,0.9734
CCCCCCCCCCOC(C)=O,4.75,,,,,200.18,0,2,9,59.243,26.3,3.6902
CCCCCCCCCCCC(=O)Cl,4.54,,,,,218.14,0,1,10,62.704,17.07,4.6727
CCOCCOCCOC(C)=O,0.45,,,,,176.1,0,4,7,43.945,44.76,0.6026
CCCCCCCCOC(C)=O,4.08,,,,,172.15,0,2,7,50.009,26.3,2.91
CCCCCCCCCC(C)=O,4.09,,,,,170.17,0,1,8,53.291,17.07,3.7161
CN1CCc2cc(Cl)c(O)cc2C2c3ccccc3CCC21,4.25,,,,,313.12,1,2,0,89.8448,23.47,3.9802
CCCCOCCOC(C)=O,1.01,,,,,160.11,0,3,6,42.36,35.53,1.3662
O=S1(=O)CCCO1,0.47,,,,,122,0,3,0,24.3558,43.37,-0.2635
CCCCCCCOC(C)=O,3.46,,,,,158.13,0,2,6,45.392,26.3,2.5199
CCCCCCCCC(=O)O,3.42,,,,,158.13,1,1,7,45.6288,37.3,2.8216
CCCCCCCCCCCCCCCCCC[N+](C)(C)C,5.53,,,,,312.36,0,0,17,102.4454,0,6.9541
C=CCCCCCCCCCCCC,6.87,,,,,196.22,0,0,11,66.658,0,5.4834
CCCCCCCCC=CCCCCCCCCCCCC(=O)OC,9.32014,,,,,352.33,0,2,19,109.936,26.3,7.7573
CCCCCCCCCCC,6.54,,,,,156.19,0,0,8,52.901,0,4.5371
CCCCCCCCCCCCCCCCCCOS(=O)(=O)O,6.58,,,,,350.25,1,3,18,97.0466,63.6,6.0673
CCCCCCCCCCCCCCCCOS(=O)(=O)O,4.94,,,,,322.22,1,3,16,87.8126,63.6,5.2871
COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2ncccc2C(=O)N(C)C)n1,0.01,,,,,410.1,2,9,6,96.7307,152.71,0.101
N#CN=C1SCCN1Cc1ccc(Cl)nc1,0.92,0.2857,2.574,6.5490282,,252.02,0,4,2,65.163,52.28,2.12088
N#CCCSCCC#N,0.62,,,,,140.04,0,3,4,37.785,47.58,1.54696
COCCOCCOC,-0.36,,,,,134.09,0,3,6,34.571,27.69,0.2958
O=C(O)CCSSCCC(=O)O,0.9,,,,,210,2,4,7,49.4216,74.6,1.3172
N#CCCNCCC#N,-1.34,,,,,123.08,1,3,4,33.3297,59.61,0.40336
COC(=O)CCCC(=O)OC,0.62,0.6989,46.3,117.80109,,160.07,0,4,4,37.883,52.6,0.5027
CCCCNCCCC,2.83,,,,,129.15,1,1,6,42.6857,12.03,2.1762
ClCCOCOCCCl,1.1,,,,,172.01,0,2,6,38.211,18.46,1.4547
CCOCCOCCO,-0.54,,,,,134.09,1,3,6,34.3978,38.69,0.0318
CCCCCCCC(=O)N(C)C,2.36,,,,,171.16,0,1,6,52.07,20.31,2.4351
CCCCCCCCS,3.92,,,,,146.11,1,1,6,47.229,0,3.2767
CCCCCCCCO,3,0.647,,,,130.14,1,1,6,40.4618,20.23,2.3392
CC(C)(C)C(=O)CC(=O)C(C)(C)C,3.36,,,,,184.15,0,2,2,53.541,34.14,2.6069
CCCCCCCCN,2.9,,,,,129.15,1,1,6,42.4304,26.02,2.3056
CCCCCCCCCl,4.73,,,,,148.1,0,0,6,44.096,0,3.5857
CCCC[Sn](Cl)(Cl)Cl,5.24,,,,,281.88,0,0,3,43.028,0,3.4418
CCCCCCCCC,5.55,0.08128,3.936,10.0143648,,128.16,0,0,6,43.667,0,3.7569
C=CC(=C)CCCC(C)(C)OC(C)=O,4.06,,,,,196.15,0,2,6,59.033,26.3,3.2406
CCCCCCCCBr,4.89,,,,,192.05,0,0,6,47.17,0,3.7418
C=CC(C)(CCC=C(C)C)OC(=O)CC(C)C,5.32,,,,,238.19,0,2,7,72.814,26.3,4.2668
CCCCCCCCCCCC(=O)OC,5.41,0.03637,445.2,1132.72236,,214.19,0,2,10,63.86,26.3,4.0803
C=CCCCCCCCCC(=O)OC,4.25,,,,,198.16,0,2,9,59.149,26.3,3.4662
Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1,5.01,0.0046,16.8,42.74424,,421.2,0,7,7,118.4545,74.94,5.02682
CC(C)(C)NC(N)=O,0.49,,,,,116.09,2,1,0,32.4721,55.12,0.4532
CCCCCCC#CC(=O)OC,2.93,,,,,168.12,0,2,4,48.551,26.3,2.1332
CCCCCCC(O)CO,1.88,,,,,146.13,2,2,6,41.8516,40.46,1.31
C1=CCCC=CCC1,3.16,,,,,108.09,0,0,0,36.748,0,2.6728
COCCOCCO,-0.51,,,,,120.08,1,3,5,29.7808,38.69,-0.3583
CCCCOCCO,0.83,0.8332,4.299,10.9379457,,118.1,1,2,5,32.8128,29.46,0.7954
CCCCCCCC(=O)OCCCCCC,5.72,,,,,228.21,0,2,11,68.477,26.3,4.4704
CCCCCCC=O,1.93,,,,,114.1,0,1,5,34.823,17.07,2.1557
CCCCCCCO,2.67,,,,,116.12,1,1,5,35.8448,20.23,1.9491
CON=C(C(=O)NC1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CSC12)c1csc(N)n1,1.46,,,,,511.12,2,12,7,124.3011,162.51,0.8397
N#CCCCCC#N,-0.32,,,,,108.07,0,2,3,29.694,47.58,1.59396
CC(Cc1ccccc1)(NC(=O)CN)c1ccccc1,2.01,,,,,268.16,2,2,5,81.1371,55.12,2.2194
CCCCCCCN,2.57,,,,,115.14,1,1,5,37.8134,26.02,1.9155
C=CCCCCCC,4.57,,,,,112.13,0,0,5,38.956,0,3.1428
CCCCCCCC,5.18,0.1031,3.5,8.90505,,114.14,0,0,5,39.05,0,3.3668
O=NN(CCO)CCO,-2.6,,,,,134.07,2,4,5,31.5396,73.13,-1.0456
CCCCCCCC(=O)Cl,2.84,,,,,162.08,0,1,6,44.236,17.07,3.1123
CCCCCCCCC=CCCCCCCCC(=O)OCC,7.96,,,,,310.29,0,2,16,96.085,26.3,6.587
Cc1ccc(-c2cc(-c3ccccc3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,4.74,,13.49,34.322607,,389.12,1,4,4,110.5462,77.98,4.16212
CCCCCCCCCCCCCCCCCC(=O)OCCO,7.6,,,,,328.3,1,3,18,97.5908,46.53,5.7834
CC(=O)OCCOC(C)=O,0.42,,,,,146.06,0,4,3,33.266,52.6,0.1126
CC(C)(CO)COC(=O)C(C)(C)CO,1.44,,,,,204.14,2,4,5,52.6926,66.76,0.5666
C1CCCNCC1,1.31,,,,,99.1,1,1,0,31.3377,12.03,1.15
OCCSCCO,-0.63,,,,,122.04,2,3,4,31.4966,40.46,-0.2958
CCCCN(CC)C(=O)SCCC,3.83,5.36E-08,159,404.5437,,203.13,0,2,6,60.3,20.31,3.3716
CCOC(=O)C1=C(COCCN)N=C(C)C(C(=O)OC)C1c1ccccc1Cl,2.83,,,,,408.15,1,7,8,106.3404,100.21,2.4798
OCCOCCO,-1.09,0.97,,,,106.06,2,3,4,24.9906,49.69,-1.0124
ClCCOCCCl,1.29,,,,,142,0,1,4,32.259,9.23,1.4806
CCCOCCC,2.03,,,,,102.1,0,1,4,31.401,9.23,1.823
OCCNCCO,-1.43,,,,,105.08,3,3,4,27.0413,52.49,-1.4394
NCCNCCO,-1.67,,,,,104.09,3,3,4,29.0099,58.28,-1.473
CC(c1cc2ccccc2s1)N(O)C(N)=O,0.18,0.07,2.298,5.8468014,52.46350365,236.06,2,3,2,63.4489,66.56,2.7322
NCCNCCN,-0.83,0.9678,2.003,5.0962329,,103.11,3,3,4,30.9785,64.07,-1.5066
CCCCN=C=O,0.8,,,,,99.07,0,2,3,27.8965,29.43,1.1223
CC12OC(CC1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O,3.2,,,,,439.15,3,6,1,124.0388,88.65,3.4744
C=COCCCC,1.89,,,,,100.09,0,1,4,31.057,9.23,1.9466
CCCCCCS,2.98,,,,,118.08,1,1,4,37.995,0,2.4965
O=CCCCC=O,-0.14,,,,,100.05,0,2,4,25.979,34.14,0.5545
CNC(=O)CSP(=O)(OC)OC,-0.74,,,,,213.02,1,5,5,48.1492,64.63,0.8665
OCCCCCO,-0.29,,,,,104.08,2,2,4,28.0226,40.46,0.1413
CCCCCCO,2.03,,,,,102.1,1,1,4,31.2278,20.23,1.559
CCCCCCN,2.06,,,,,101.12,1,1,4,33.1964,26.02,1.5254
CCCCCCBr,3.8,,,,,164.02,0,0,4,37.936,0,2.9616
BrCCCCCBr,3.24,,,,,227.91,0,0,4,41.439,0,2.9465
CO[Si](C)(C)OC,2.09,,,,,120.06,0,2,2,31.5,18.46,0.981
CC(=O)OCCOCCOCCOC(C)=O,0.54,0.895,206,524.1258,,234.11,0,6,9,54.904,71.06,0.1458
CNc1ccc(C(=O)CC(O)CCC(C)C2OC(=O)CC(O)CC(=O)CC(O)CC(O)CC(O)CC(O)CC3(O)CC(O)C(C(=O)OC)C(CC(OC4OC(C)C(O)C(N)C4O)C=CC=CC=CC=CC=CC=CC=CC2C)O3)cc1,2.77,,,,,1140.6,12,21,11,299.4916,354.78,2.8343
O=C(O)CCCCCCCCC(=O)O,2.14,,,,,202.12,2,2,9,52.2076,74.6,2.2764
CN(C)CCCCCCN(C)C,1.42,,,,,172.19,0,2,7,55.576,6.48,1.67
NC(=O)O,-1.02,,,,,61.02,2,1,0,12.2122,63.32,-0.3769
O=C(O)CCSCCC(=O)O,0.93,,,,,178.03,2,3,6,41.8306,74.6,0.669
O=C(O)CCCCCC(=O)O,0.61,,,,,160.07,2,2,6,38.3566,74.6,1.1061
CCOCCOC(C)=O,0.59,,,,,132.08,0,3,4,33.126,35.53,0.586
CCCCCCC(=O)O,2.42,,,,,130.1,1,1,5,36.3948,37.3,2.0414
CCCCCC#CC(=O)OC,2.8,,,,,154.1,0,2,3,43.934,26.3,1.7431
CCCCCCCC(=O)OC,3.34,,817,2078.6931,,158.13,0,2,6,45.392,26.3,2.5199
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCCCC1,5.49,0.02,3,7.6329,162.4029309,469.17,2,6,7,128.8434,79.38,5.1551
CCCCCCOC(C)c1cccc(-c2csc(NC(=O)c3cc(Cl)c(C=C(C)C(=O)O)c(Cl)c3)n2)c1OC,8.56,0.001,,,92.10449674,590.14,2,6,13,158.313,97.75,8.5236
CC(C)=CCCC(C)=CCCC(C)=CCCC=C(C)CCC=C(C)CCC=C(C)C,9.45,,,,,410.39,0,0,15,140.06,0,10.605
CC(C)CCCC(C)CCCC(C)CCCCC(C)CCCC(C)CCCC(C)C,7.12,,,,,422.49,0,0,21,140.204,0,11.0844
CC1=NC(C)=C(C(=O)OCCN(Cc2ccccc2)c2ccccc2)C(c2cccc([N+](=O)[O-])c2)C1P1(=O)OCC(C)(C)CO1,4.37,,,,,631.24,0,9,10,173.6189,120.57,7.3116
O=C(O)COCC(=O)O,-0.61,,,,,134.02,2,3,4,26.0906,83.83,-0.8278
CCCN(CCC)C(=O)CN.Cl,0.3,,,,,194.12,1,2,5,53.4644,46.33,1.0155
CC(O)COCC(C)O,-0.61,,,,,134.09,2,3,4,34.1806,49.69,-0.2354
CC(O)CNCC(C)O,-0.82,,,,,133.11,3,3,4,36.2313,52.49,-0.6624
Clc1ccc(-c2ccc(Cl)c(Cl)c2Cl)c(Cl)c1Cl,7.25,,,,,357.84,0,0,1,81.938,0,7.274
CC(C)CNCC(C)C,2.31,,,,,129.15,1,1,4,42.5457,12.03,1.888
O=C1CCC(C(=O)N2CCCCC2)N1,0.01,,,,,196.12,1,2,1,51.5957,49.41,0.2775
CN(C)CCCN(C)C,0.31,,,,,130.15,0,2,4,41.725,6.48,0.4997
O=C(O)CCCC(=O)O,-0.29,,,,,132.04,2,2,4,29.1226,74.6,0.3259
CC(=O)CCC=C(C)C,2.19,,,,,126.1,0,1,3,39.346,17.07,2.3218
O=CC(O)C(O)C(OC1OC(CO)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O)C(O)CO,-1.61,,,,,504.17,11,16,11,102.4438,276.52,-7.7304
C1OCOCO1,-0.43,,,,,90.03,0,3,0,17.856,27.69,-0.0777
CN1CCN(c2ccc(C(=O)Nc3n[nH]c4ccc(Cc5cc(F)cc(F)c5)cc34)c(NC3CCOCC3)c2)CC1,5.4,0.01,,,209.1995842,560.27,3,6,7,156.8266,85.52,5.0269
C1=COCCC1,0.69,,,,,84.06,0,1,0,24.326,9.23,1.3105
CCOC(=O)c1cc(=O)c2c(OCC(COc3cccc4oc(C(=O)OCC)cc(=O)c34)OC(=O)C(N)CCCCN)cccc2o1,3.17,,,,,652.23,2,14,16,168.6318,209.82,3.0787
CCSSCC,2.69172,,,,,122.02,0,2,3,36.264,0,2.4076
CCOCCO,-0.32,,,,,90.07,1,2,3,23.5788,29.46,0.0152
C=COCCCl,1.08,,,,,106.02,0,1,3,26.869,9.23,1.3853
CCNCCO,-0.63,,,,,89.08,2,2,3,25.6295,32.26,-0.4118
COCCOC,-0.21,,,,,90.07,0,2,3,23.752,18.46,0.2792
CCCC=NO,0.75,,,,,87.07,1,2,2,25.1865,32.59,1.2465
COCCC#N,0.17,,,,,85.05,0,2,2,22.106,33.02,0.54648
OCC#CCO,-0.53,,,,,86.04,2,2,0,21.9476,40.46,-1.0256
OCC=CCO,-0.81,,,,,88.05,2,2,2,23.3116,40.46,-0.4728
OCCCCO,-0.83,,,,,90.07,2,2,3,23.4056,40.46,-0.2488
CCCCC=O,1.06,,,,,86.07,0,1,3,25.589,17.07,1.3755
N#CCCC#N,-0.99,,,,,80.04,0,2,1,20.46,47.58,0.81376
CCCCC#N,1.12,,,,,83.07,0,1,2,25.138,23.79,1.70018
CCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCC)c1,9.37,,,,,424.28,1,3,18,131.9198,20.23,8.88802
CCCCCC,3.9,0.1931,5.557,14.1386751,,86.11,0,0,3,29.816,0,2.5866
CCCCCBr,3.37,,,,,150,0,0,3,33.319,0,2.5715
BrCCCCBr,2.94,,,,,213.9,0,0,3,36.822,0,2.5564
COCCOC(C)=O,0.241066,,,,,118.06,0,3,3,28.509,35.53,0.1959
COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC,2.68,0.09428,20.3,51.64929,,387.12,0,4,5,105.476,48,3.6477
CC(C)CCON=O,1.14,,,,,117.08,0,3,4,31.202,38.66,1.7305
CCCCCC(C)=O,1.98,,,,,114.1,0,1,4,34.823,17.07,2.1557
CCCCCCCCCC(=O)OC,4.41,,,,,186.16,0,2,8,54.626,26.3,3.3001
COc1cc(C=CC(=O)OC2CCC34CC35CCC3(C)C(C(C)CCC=C(C)C)CCC3(C)C5CCC4C2(C)C)ccc1O,10.83,,,,,602.43,1,4,8,178.2858,55.76,10.1474
Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,5.53,,,,,390.19,0,2,5,117.766,6.48,5.55562
CCCCCCCCCC(C)C=O,4.8,,,,,184.18,0,1,9,57.838,17.07,3.9621
CCOC(=O)CCCCCCCCC(=O)OCC,3.94,,,,,258.18,0,4,11,70.202,52.6,3.2334
CCCCCCCCCC(=O)OCC,4.51,,,,,200.18,0,2,9,59.243,26.3,3.6902
CCCCCCCCCCCCCC(=O)OCCCC,7.58016,,,,,284.27,0,2,15,86.945,26.3,6.0308
O=C(O)C1CC(CP(=O)(O)O)CCN1,0.29,,,,,223.06,4,3,3,49.0616,106.86,-0.3831
CCCCCCOC(=O)CCCCC(=O)OCCCCCC,5.97,,,,,314.25,0,4,15,88.67,52.6,4.7938
CCCCCCCCCCCCCC(=O)OC(C)C,6.9,,,,,270.26,0,2,13,82.306,26.3,5.6391
C=CC(=O)NCNC(=O)C=C,-0.67,1,2.954,7.5158622,,154.07,2,2,4,41.5464,58.2,-0.4517
CC(=O)C1(N)Cc2c(O)c3c(c(O)c2C(OC2CC(O)C(O)CO2)C1)C(=O)c1ccccc1C3=O,2.64,0.1635,,,,483.15,5,10,3,119.1956,176.61,0.6318
CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(=O)O,6.15,3.54E-08,41.7,106.09731,,353.29,1,2,17,104.7248,57.61,5.5669
CC1CCC2(OC1)OC1C(O)C3C4CCC5CC(OC6OC(CO)C(OC7OC(CO)C(O)C(OC8OCC(O)C(O)C8O)C7OC7OC(CO)C(O)C(OC8OC(CO)C(O)C(O)C8O)C7O)C(O)C6O)C(O)CC5(C)C4CCC3(C)C1C2C,-1.92,,,,,1228.57,17,29,14,277.6646,454.67,-6.5045
CC#Cc1cc(C)nc(Nc2ccccc2)n1,3.28,0.03419,12.42,31.600206,,223.11,1,3,2,69.0457,37.81,2.90002
NC(=O)NNC(N)=O,-0.88,,,,,118.05,4,2,0,25.4382,110.24,-1.762
CC(=O)OCC(C)C,1.77,,,,,116.08,0,2,2,31.471,26.3,1.2055
CN(C)CCN(C)C,0.3,,,,,116.13,0,2,3,37.108,6.48,0.1096
O=C(O)CCC(=O)O,-0.59,,,,,118.03,2,2,3,24.5056,74.6,-0.0642
O=C(O)CCCCON=C(c1cccnc1)c1cccc(C(F)(F)F)c1,3.11,0.033,,,11.63832986,366.12,1,4,8,88.7588,71.78,4.1243
COc1ccc(C2CC(=O)c3c(O)cc(OC4OC(COC5OC(C)C(O)C(O)C5O)C(O)C(O)C4O)cc3O2)cc1OC,0.61,,,,,624.21,7,15,8,145.5861,223.29,-0.8536
CC(=O)CCC(C)=O,-0.27,0.93,,,,114.07,0,2,3,30.596,34.14,0.9446
CC(=O)CCC(C)C,1.88,,,,,114.1,0,1,3,34.753,17.07,2.0116
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3=CCC2(C)C1C(=O)CN1CCN(c2cc(N3CCCC3)nc(N3CCCC3)n2)CC1,,0.006,,,,624.42,0,8,6,183.215,72.88,5.4583
c1ccc(C[PH](c2ccccc2)(c2ccccc2)c2ccccc2)cc1,7.69,,,,,354.15,0,0,5,116.689,0,4.913
c1cc(CN2CCCNCCNCCCNCC2)ccc1CN1CCCNCCNCCCNCC1,-0.43,0.42,,,0.245585196,502.45,6,8,4,152.6822,78.66,0.4158
C=CC1=C(C)C2=CC3=NC(=C(CC(=O)[O-])C4=NC(=C(C)C4=C([O-])[O-])C=c4[n-]c(c(C)c4CC)=CC1=N2)C(CCC(=O)[O-])C3C.[Cu+2].[Na+].[Na+].[Na+],2.58,,,,,723.12,0,9,7,158.613,177.56,-9.76838
CN1CCC(COc2cnc(-c3cccc(Cn4nc(-c5cccc(C#N)c5)ccc4=O)c3)nc2)CC1,4.01,0.024333333,,,135.4628603,492.23,0,8,7,140.934,96.93,4.00788
CC(C)(C)OOC(C)(C)C,2.47,,,,,146.13,0,2,1,41.676,18.46,2.5316
CC(C)(O)CCC(C)(C)O,1.59,,,,,146.13,2,2,3,41.8296,40.46,1.3084
c1cc[nH]c1,0.75,,,,,67.04,1,0,0,20.7927,15.79,1.0147
CCON=O,-1.09,,,,,75.03,0,3,2,17.421,38.66,0.7043
CCOC=O,0.230101,,,,,74.04,0,2,2,17.69,26.3,0.1793
COCCO,-0.77,,,,,76.05,1,2,2,18.9618,29.46,-0.3749
CN(C)CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21,5.54,,,,,352.12,0,3,4,92.186,6.48,5.2598
NNCCO,-1.62,,,,,76.06,3,3,2,19.2759,58.28,-1.558
CNCCO,-0.94,,,,,75.07,2,2,2,21.0125,32.26,-0.8019
CC1(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)OCc2ccccc2-n2cccc21,3.4,,,,,428.22,1,5,3,125.1797,55.19,4.2028
CCCCS,2.28,,,,,90.05,1,1,2,28.761,0,1.7163
N#CCCO,-0.94,,,,,71.04,1,2,1,17.3158,44.02,-0.10762
N#CCC#N,-0.6,,,,,66.02,0,2,0,15.843,47.58,0.42366
CCCCN,0.97,,,,,73.09,1,1,2,23.9624,26.02,0.7452
C[N+](C)(CCOc1ccccc1)Cc1cccs1,3.63,,,,,262.13,0,2,6,76.9354,9.23,3.4035
CCCCCl,2.64,,,,,92.04,0,0,2,25.628,0,2.0253
C=CCCC,2.8,,,,,70.08,0,0,2,25.105,0,1.9725
CCCCC,3.39,,,,,72.09,0,0,2,25.199,0,2.1965
CCCCBr,2.75073,,,,,135.99,0,0,2,28.702,0,2.1814
BrCCCBr,2.37,,,,,199.88,0,0,2,32.205,0,2.1663
CCCOC(C)=O,1.24,,,,,102.07,0,2,2,26.924,26.3,0.9595
CC(C)OCCO,0.05,,,,,104.08,1,2,3,28.1738,29.46,0.4037
[C-]#[N+]CC(C)(C)OC.[C-]#[N+]CC(C)(C)OC.[C-]#[N+]CC(C)(C)OC.[C-]#[N+]CC(C)(C)OC.[C-]#[N+]CC(C)(C)OC.[C-]#[N+]CC(C)(C)OC.[Tc+],-1.3,0.99,,,,775.41,0,6,12,195.342,81.54,7.98164
C=CCNC(N)=S,-0.57,,,,,116.04,2,1,2,34.9851,38.05,0.0056
CN(C)CCCN,0.04,,,,,102.12,1,2,3,32.2254,29.26,-0.1032
COCC1OC(OC2OCC3OC4(OCC(OC(=O)c5c(C)cc(O)cc5O)C5OCOC54)OC3C2O)C(OC)C(O)C1OC1OC(C)C(OC)C(OC2OC(C)C3OC4(CC(O)C(OC5CC(OC6CC(C)([N+](=O)[O-])C(OC)C(C)O6)C(OC(=O)c6c(C)c(Cl)c(O)c(Cl)c6OC)C(C)O5)C(C)O4)OC3(C)C2O)C1O,,0.04,,,,1629.51,8,38,21,362.8838,479.1,1.26214
Cc1nc(-c2ccc(Cl)cc2)oc1COC(C)(C)C(=O)O,3.02,,,,,309.08,1,4,5,78.1898,72.56,3.68322
C=COCC(C)C,1.68,,,,,100.09,0,1,3,30.987,9.23,1.8025
CN1CCC(NC(=O)Nc2ccc(C#N)cc2)CC1c1nc2ccccc2[nH]1,2.28,0.07,,,5.101260401,374.19,3,4,3,107.7981,96.84,3.39158
CCCCNC(=S)NCCCC,2.75,,,,,188.13,2,1,6,58.4194,24.06,2.0507
CCCCOC(=O)CCCCCCCCC(=O)OCCCC,5.97,7.05E-08,134,340.9362,,314.25,0,4,15,88.67,52.6,4.7938
C=CCCCCCCCCC(=O)OCCCC,5.77,,,,,240.21,0,2,12,73,26.3,4.6365
CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,4.77,,,,,312.17,0,3,5,96.396,6.48,5.0196
CC12CCC(=O)C(Cl)=C1CCC1C2CCC2(C)C(O)CCC12,3.3,,,,,322.17,1,2,0,87.5128,37.3,4.4457
CCCCCCOC(=O)CCCCCCCC(=O)OCCCCCC,6.61,,,,,356.29,0,4,18,102.521,52.6,5.9641
O=C1CCCCCCCCCCCCCCCO1,6,,,,,254.22,0,2,0,75.597,26.3,5.0046
CC(=NNC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)[O-].[Na+],2.7,,,,,356.07,2,5,4,79.2909,106.51,-1.727
CC(N=NC(=O)Nc1cc(F)cc(F)c1)c1ncccc1C(=O)O,2.51,,,,,334.09,2,4,4,79.844,104.01,3.8033
CC(C)n1nc(-c2cc3cc(O)ccc3[nH]2)c2c(N)ncnc21,1.78,,,,,308.14,3,6,2,89.0779,105.64,2.8433
C=C(C)C(=O)OCCOCCOCCOCCOC(=O)C(=C)C,1.45,,,,,330.17,0,7,14,84.003,80.29,1.2748
C=C(C)C(=O)OCCOCCOCCOC(=O)C(=C)C,1.88,,,,,286.14,0,6,11,73.184,71.06,1.2582
Clc1ccccn1,1.22,,,,,113,0,1,0,29.247,12.89,1.735
Cc1cnccn1,0.21,,,,,94.05,0,2,0,26.769,25.78,0.78502
Cc1ccccn1,1.11,,,,,93.06,0,1,0,28.974,12.89,1.39002
Brc1ccccn1,1.42,,,,,156.95,0,1,0,31.937,12.89,1.8441
CN1CCOCC1,-0.33,,,,,101.08,0,2,0,28.316,12.47,-0.0516
Oc1cccnc1,0.477904,,,,,95.04,1,2,0,25.9018,33.12,0.7872
O=C1CCCCC1,0.81,,,,,98.07,0,1,0,28.092,17.07,1.5196
Clc1ccccc1,2.86,0.202,879.1,2236.69413,,112.01,0,0,0,31.452,0,2.34
Cc1ccncc1,1.22,,,,,93.06,0,1,0,28.974,12.89,1.39002
Brc1ccccc1,2.99,,,,,155.96,0,0,0,34.142,0,2.4491
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N2CCOC(OC)C2)C(O)C(C)O1,1.56,,,,,643.23,5,14,7,155.889,201.75,0.3473
CC(C)CC(=O)CC(C)C,3.27,,,,,142.14,0,1,4,43.917,17.07,2.6477
CC(C)CC(O)CC(C)C,3.26,,,,,144.15,1,1,4,44.9168,20.23,2.4395
O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,2.93,0.03,,,,270.06,1,2,1,77.0297,41.46,3.1295
Oc1nc(O)nc(O)n1,-0.96,,,,,129.02,3,6,0,24.8214,99.36,-1.0116
Nc1nc(N)nc(N)n1,-1.37,,,,,126.07,3,6,0,33.0642,116.73,-1.3818
Clc1nc(Cl)nc(Cl)n1,1.48,,,,,182.92,0,3,0,34.857,38.67,1.8318
CN1CN(C)CN(C)C1,0.2,,,,,129.13,0,3,0,37.89,9.72,-0.3321
Clc1cc(Cl)cc(Cl)c1,4.19,,,,,179.93,0,0,0,41.472,0,3.6468
Cc1cc(C)cc(N)c1,1.81,,,,,121.09,1,1,0,40.3284,26.02,1.88564
Cc1cc(C)cc(O)c1,2.35,,,,,122.07,1,1,0,37.5808,20.23,2.00904
Cc1cc(C)cc(C)c1,3.5,,,,,120.09,0,0,0,40.653,0,2.61186
COCC(C)OC(C)=O,0.56,,,,,132.08,0,3,3,33.104,35.53,0.5844
CCOC(=O)CC(C)C,2.2,,,,,130.1,0,2,3,36.088,26.3,1.5956
CN(c1nccc(=O)[nH]1)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,3.33,,,,,432.21,1,6,5,123.7307,70.05,3.4122
CC(CCl)OC(C)CCl,2.48,,,,,170.03,0,1,4,41.449,9.23,2.2576
CN(C)S(=O)(=O)N(SC(F)(Cl)Cl)c1ccccc1,3.7,,,,,331.96,0,3,5,74.6638,40.62,3.006
COC(=O)CC(=O)OC,-0.05,,,,,132.04,0,4,2,28.649,52.6,-0.2775
O=C1CCCC(=O)O1,-0.25,,,,,114.03,0,3,0,24.95,43.37,0.2401
CCCCCCCOC(=O)c1ccc(O)cc1,4.83,,,,,236.14,1,3,7,67.1483,46.53,3.5194
Cc1cc2c(cc1S(N)(=O)=O)S(=O)(=O)CCC2,-0.4,,,,,275.03,1,4,1,62.926,94.3,0.36232
Oc1cccc(O)c1,0.8,0.7448,14.48,36.841464,,110.04,2,2,0,29.7716,40.46,1.0978
Oc1cccc(Cl)c1,2.5,,,,,128,1,1,0,33.1168,20.23,2.0456
Nc1cccc(Cl)c1,1.88,,,,,127.02,1,1,0,35.8644,26.02,1.9222
CCC(CC)C(C)CCOC(C)=O,3.99,,,,,186.16,0,2,6,54.486,26.3,3.0119
Cc1cccc(O)c1,1.96,0.363,,,,108.06,1,1,0,32.8438,20.23,1.70062
Cc1cccc(C)c1,3.2,,,,,106.08,0,0,0,35.916,0,2.30344
CCOc1ccc(NC(=O)CC(C)O)cc1,1.85,,,,,223.12,2,3,5,62.5385,58.56,1.7947
CCCCCCOC(=O)c1ccc(O)cc1,4.35,,,,,222.13,1,3,6,62.5313,46.53,3.1293
CC1COC(=O)O1,-0.41,,,,,102.03,0,3,0,21.895,35.53,0.5417
CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,-0.2,,,,,417.13,2,5,3,106.056,74.57,2.9043
O=C1C=CC(=O)O1,-0.42,,,,,98,0,3,0,20.239,43.37,-0.374
O=C1CCC(=O)O1,-1.04,,,,,100.02,0,3,0,20.333,43.37,-0.15
CC1CCC(=O)O1,0,,,,,100.05,0,2,0,24.788,26.3,0.7119
CC1=NNC(=O)C1,-0.176969,,,,,98.05,1,2,0,25.8687,41.46,-0.1178
CC(=O)OC(C)=O,0.23,,,,,102.03,0,3,0,22.447,43.37,0.096
C=C(C)OC(C)=O,0.43,,,,,100.05,0,2,1,26.58,26.3,1.0831
CC(=O)OC(C)C,1.22,,,,,102.07,0,2,1,26.902,26.3,0.9579
CC(C)OC(C)C,1.52,,,,,102.1,0,1,2,31.357,9.23,1.8198
NC(=O)NC(N)=O,-1.04,,,,,103.04,3,2,0,22.3025,98.21,-1.2666
CC(C)NC(C)C,1.4,,,,,101.12,1,1,2,33.4077,12.03,1.3928
CC(N=NC(=O)c1ccncc1)C(=O)O,0.89,,,,,207.06,1,4,3,50.5213,91.98,1.1471
OCC1NCC(O)C(O)C1O,-2.9,1,,,1.206928399,163.08,5,5,1,36.8969,92.95,-2.9668
c1csc(-c2ccc(-c3cccs3)s2)c1,5.57,,,,,247.98,0,3,2,70.945,0,5.2051
CC(C)CC(C)O,1.69,,,,,102.1,1,1,2,31.1358,20.23,1.4133
CC(=O)CC(C)C,1.31,,,,,100.09,0,1,2,30.136,17.07,1.6215
CC(C)CC(C)N,1.51,,,,,101.12,1,1,2,33.1044,26.02,1.3797
C=COC(C)=O,0.73,,,,,86.04,0,2,1,21.963,26.3,0.693
CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,3.8,,,,,868.57,4,15,12,229.2102,186.15,3.3414
COc1c(O)cc2c(c1O)C1OC(CO)C(O)C(O)C1OC2=O,-1.13,,,,,328.08,5,9,2,72.2405,145.91,-1.2006
CCC[N+](=O)[O-],0.83,,,,,89.05,0,2,2,22.1524,43.14,0.6731
CN(C)CCO,-0.14,,,,,89.08,1,2,2,25.6398,23.47,-0.4597
COCC(C)O,-0.32,,,,,90.07,1,2,2,23.5568,29.46,0.0136
O=C(O)CCS,0.43,,,,,106.01,2,2,2,26.1058,37.3,0.3909
O=C(O)CCCl,0.41,,,,,108,1,1,2,22.9728,37.3,0.6999
CC(O)CCO,-0.5,,,,,90.07,2,2,2,23.3836,40.46,-0.2504
CCCC(C)=O,0.91,,,,,86.07,0,1,2,25.589,17.07,1.3755
C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,3.13,,,,,296.18,0,2,0,86.146,34.14,4.0295
CC(C)=CC=O,0.87,,,,,84.06,0,1,1,25.495,17.07,1.1515
CCCC(C)C,3.62,,,,,86.11,0,0,2,29.746,0,2.4425
COc1ccc2c(c1)CCCC2=O,2.62,,,,,176.08,0,2,1,50.2625,26.3,2.2142
CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,-2.52,1,,,0.029885655,790.87,7,8,11,140.5574,179.66,-0.9884
CC(CC=O)CCCC(C)(C)O,3.06,,,,,172.15,1,2,6,49.9938,37.3,2.1527
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12,4.96,0.01,,,214.7445474,575.21,2,7,8,156.9097,115.73,5.69592
CC(CCO)CCCC(C)(C)O,2.91,,,,,174.16,2,2,6,51.0156,40.46,1.9461
O=C(O)CCCCC1CCSS1,2.25,,,,,206.04,1,3,5,54.5578,37.3,2.7851
COC(=O)C1CC2=CC(=O)CCC2(C)C23OC2CC2(C)C(CCC24CCC(=O)O4)C13,3.32,0.01,,,1.868338965,414.2,0,6,1,105.153,82.2,3.1245
COC(C)(C)CC(C)=O,1.5,,,,,130.1,0,2,3,36.386,26.3,1.3905
NCCC(=O)[N-]C(Cc1cnc[nH]1)C(=O)O.[Zn],-0.93,,,,,289.03,3,4,6,55.7529,123.17,-0.348
CCCCOP(=O)(O)OCCCC,1.2,,,,,210.1,1,3,8,51.5453,55.76,2.7202
COc1cc(C)ccc1C(C)C,4.44,,,,,164.12,0,1,2,51.82,9.23,3.12702
O=C1CC2(CCCC2)CC(=O)N1,1.02,,,,,167.09,1,2,0,43.2847,46.17,0.9834
C=CC(=O)NC(C)(C)C,1.08,,,,,127.1,1,1,1,38.0927,29.1,1.0871
C#CC(C)(O)CC(C)C,1.78,,,,,126.1,1,1,2,38.9118,20.23,1.4167
CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,3.7,0.06601,5.278,13.4288154,,307.15,1,4,5,84.1998,50.94,3.3415
C[Si](C)(C)O[Si](C)(C)O[Si](C)(C)C,6.6,,,,,236.11,0,2,4,66.344,18.46,3.3912
CCOP(=O)(OCC)OP(=O)(OCC)OCC,0.84,,,,,290.07,0,7,10,62.802,80.29,3.3652
C[Si](C)(C)O[Si](C)(C)C,4.32,,,,,162.09,0,1,2,47.777,9.23,2.6728
CC(C)(C)CC(C)(C)N,2.28,,,,,129.15,1,1,1,42.3384,26.02,2.1599
CC(O)CC(C)(C)O,1.01,,,,,118.1,2,2,2,32.5956,40.46,0.5282
O=CC(=O)c1ccccc1,0.85,,,,,134.04,0,2,2,36.8365,34.14,1.0682
CC(C)=CC(C)(C)C,4.19,,,,,112.13,0,0,0,38.886,0,2.9987
C=C(C)CC(C)(C)C,4.55,,,,,112.13,0,0,1,38.886,0,2.9987
NCCS(=O)(=O)O,-1.91,,,,,125.01,2,3,2,25.47,80.39,-1.1671
COC=O,0.03,,,,,60.02,0,2,1,13.073,26.3,-0.2108
COCCl,0.3,,,,,80,0,1,1,17.729,9.23,0.8291
CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1,2.89,,8.105,20.6215515,,408.18,2,6,7,113.0554,88.71,2.7956
O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccccc2O1,3.29,,14.19,36.103617,,321.11,2,4,3,89.0064,76.24,2.8552
CC(=O)c1ccc[nH]1,0.92,,,,,109.05,1,1,1,30.7972,32.86,1.2173
CC(C)CC(NC(=O)CNC(=O)c1cc(Cl)ccc1Cl)B(O)O,,0.01,,,,360.08,4,4,7,90.3725,98.66,1.2661
Sc1nnc(S)s1,2.18,,,,,149.94,2,5,0,34.413,25.78,1.1155
Cc1cc(N)no1,-0.390426,,,,,98.05,1,3,0,25.6524,52.05,0.56522
O=S1(=O)OCCO1,-0.65,,,,,123.98,0,4,0,20.8238,52.6,-0.722
O=CC=O,-0.08,,,,,58.01,0,2,1,12.128,34.14,-0.6158
CCCCCCCCCOS(=O)(=O)O,1.69,,,,,224.11,1,3,9,55.4936,63.6,2.5564
OCCO,-1.36,,,,,62.04,2,2,1,14.1716,40.46,-1.029
O=CCCl,0.54,,,,,77.99,0,1,1,16.784,17.07,0.4241
C#CCO,-0.38,,,,,56.03,1,1,0,15.9188,20.23,-0.3881
NNC(=O)CCCCC(=O)NN,-0.29,0.9601,0.6018,1.53115974,,174.11,4,4,5,43.1282,110.24,-1.4734
C=CCO,0.17,,,,,58.04,1,1,1,17.2828,20.23,0.1647
N#CCCl,0.45,,,,,74.99,0,1,0,16.333,23.79,0.74878
C=CC#N,0.25,0.8632,32.11,81.697473,,53.03,0,1,0,15.81,23.79,0.69598
N#CCC[Si](Cl)(Cl)Cl,2.24031,,,,,186.92,0,1,2,38.35,23.79,2.55538
CCC#N,0.16,,,,,55.04,0,1,0,15.904,23.79,0.91998
OCCCl,0.03,,,,,80,1,1,1,17.8058,20.23,0.2175
O=C(CCCCCCCCc1cccnc1)N1CCC(C=C(c2ccccc2)c2ccccc2)CC1,6.79,,,,,480.31,0,2,12,149.527,33.2,7.7253
C=CC(=O)OCCCCOC(=O)C=C,1.46,,,,,198.09,0,4,7,51.546,52.6,1.225
ClCCCl,1.48,0.6167,21.34,54.295362,,97.97,0,0,1,21.44,0,1.464
C=CCCl,1.79,,,,,76.01,0,0,1,20.917,0,1.4112
ClCCBr,2.07,,,,,141.92,0,0,1,24.514,0,1.6201
C=CC=O,-0.01,,,,,56.03,0,1,1,16.261,17.07,0.3713
C=CC=C,1.99,0.5027,23.89,60.783327,,54.05,0,0,1,20.394,0,1.3584
C=CCBr,1.79,,,,,119.96,0,0,1,23.991,0,1.5673
CCCBr,2.1,,,,,121.97,0,0,1,24.085,0,1.7913
Nc1ncnc2c1ncn2CCOCP(=O)(O)O,-1.59,0.96,,,1.629518995,273.06,3,7,5,62.5985,136.38,-0.4397
BrCCBr,1.96,,,,,185.87,0,0,1,27.588,0,1.7762
C=CCOCC1CO1,0.61,,,,,114.07,0,2,4,30.756,21.76,0.5878
C=C(C)C(=O)OCC1CO1,0.8,,,,,142.06,0,3,3,35.513,38.83,0.5045
ClCC1CO1,0.45,,,,,92,0,1,1,20.46,12.53,0.624
Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C)c2cc(F)ccc21,1.99,,,,,361.13,1,5,3,100.3242,72.7,3.63314
CCC1CO1,1.07,,,,,72.06,0,1,1,20.031,12.53,0.7952
C1CC2OC2CC1C1CO1,0.44,,136,346.0248,,140.08,0,2,1,35.742,25.06,0.9527
CC(C)(C)OOC(C)(C)C#CC(C)(C)OOC(C)(C)C,5.11543,,,,,286.21,0,4,4,79.78,36.92,4.0404
CCOP(=S)([S-])OCC.[NH4+],1.24178,,,,,203.02,1,4,4,50.8868,54.96,2.207
CC(C)(O)C(=O)c1ccc(OCCO)cc1,1.43,,,,,224.1,2,4,5,59.6511,66.76,1.0113
COC(=O)CCCCCCCCC(=O)OC,2.69,,,,,230.15,0,4,9,60.968,52.6,2.4532
C=C[Si](OCCOC)(OCCOC)OCCOC,0.16,,,,,280.13,0,6,13,69.435,55.38,0.6395
O=C(Cl)OCCOCCOC(=O)Cl,0.8,,,,,229.97,0,5,6,45.221,61.83,1.7538
CCCC[Sn](CCCC)(OC(C)=O)OC(C)=O,4.07,,,,,352.07,0,4,8,68.716,52.6,3.155
CC(C)=CCCC(C)C=O,3.14,,,,,140.12,0,1,4,43.893,17.07,2.5678
CCC[Si](OC)(OC)OC,2.04,,,,,164.09,0,3,5,41.879,27.69,1.2745
C=CC(=O)OCCC#N,0.37,,,,,125.05,0,3,3,31.386,50.09,0.62928
OCCCCC(O)CO,-0.76,,,,,134.09,3,3,5,34.0294,60.69,-0.4978
COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2,6.9,,,,,412.2,1,2,4,122.7453,46.53,6.6814
CCCCCC(=O)CC,2.46,,,,,128.12,0,1,5,39.44,17.07,2.5458
COC(=O)CCC(=O)OC,0.35,0.9999,364.4,927.14292,,146.06,0,4,3,33.266,52.6,0.1126
C[Sn](C)(C)Cl,1.64,0.6,,,,199.94,0,0,0,29.199,0,2.0601
C=CC(=O)OCC(C)C,2.22,,,,,128.08,0,2,3,35.994,26.3,1.3716
COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(NC(C)CCCN)c2n1,4.97,0.005,,,106.5604151,463.21,2,6,9,122.4751,78.63,5.91082
CN1CCN(C)CC1,-0.4,,,,,114.12,0,2,0,34.994,6.48,-0.1364
CC(O)C1C(=O)N2C(C(=O)O)=C(C3CCCO3)SC12,0.69,,,,,285.07,2,5,3,67.0316,87.07,0.3737
O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(Cl)cc23)CC1,4.55,,,,,440.18,1,3,5,121.6297,40.51,4.6276
O=C1C=CC(=O)C=C1,0.2,,,,,108.02,0,2,0,28.294,34.14,0.2506
Oc1ccc(Cl)cc1,2.39,0.23,,,,128,1,1,0,33.1168,20.23,2.0456
Clc1ccc(Cl)cc1,3.44,0.02291,130,330.759,,145.97,0,0,0,36.462,0,2.9934
Cc1ccc(S)cc1,2.46,,,,,124.03,1,1,0,38.431,0,2.28372
Cc1ccc(O)cc1,1.94,0.3259,39.66,100.906938,,108.06,1,1,0,32.8438,20.23,1.70062
Cc1ccc(Cl)cc1,3.33,,,,,126.02,0,0,0,36.189,0,2.64842
Cc1ccc(C)cc1,3.15,,,,,106.08,0,0,0,35.916,0,2.30344
Nc1ccc(Br)cc1,2.26,,,,,170.97,1,1,0,38.5544,26.02,2.0313
Cc1ccc(Br)cc1,3.42,,,,,169.97,0,0,0,38.879,0,2.75752
Brc1ccc(Br)cc1,3.79,,,,,233.87,0,0,0,41.842,0,3.2116
CCCOC(=O)CC,1.77,,,,,116.08,0,2,3,31.541,26.3,1.3496
CCCCCCCCCCCC(=O)OCC,5.71,,,,,228.21,0,2,11,68.477,26.3,4.4704
CCCCCCCC(=O)OCC,3.97,,,,,172.15,0,2,7,50.009,26.3,2.91
CCCC(=O)OC(=O)CCC,1.53,,,,,158.09,0,3,4,40.915,43.37,1.6564
CCCCCCC(=O)OCC,3.25,,,,,158.13,0,2,6,45.392,26.3,2.5199
NC(=O)c1cn(Cc2c(F)cccc2F)nn1,1.33,,,,,238.07,1,4,3,53.9999,73.8,0.7035
CCCC(=O)OCC=C(C)CCC=C(C)C,4.76,,,,,224.18,0,2,7,68.289,26.3,4.0224
CCCC(=O)OCCC(C)C,3.23,,,,,158.13,0,2,5,45.322,26.3,2.3758
Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,3.98,0.1,10.9,27.73287,25.36764706,410.21,0,6,4,112.258,64.16,3.59042
COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)CC(F)(F)C(=O)N2C,2.74,,,,,543.28,2,8,6,144.2529,102.93,3.4135
CC(C)CCCC(C)CCO,3.76,,,,,158.17,1,1,6,49.5558,20.23,2.8312
CCCCC(CC)CNCC(CC)CCCC,6.46,,,,,241.28,1,1,12,79.4817,12.03,5.0088
CCCOC(=O)CCCCC(=O)OCCC,2.43,,,,,230.15,0,4,9,60.968,52.6,2.4532
CCOc1cccc(-n2cc(C(=O)N3CCN(c4cc(C(=O)O)c5ccccc5c4)CC3)nc2-c2ccc(C)cc2)c1,4.69,,,,,560.24,1,6,7,163.9298,87.9,6.06022
CCCCCCC(O)CCCCCCCCCCC(=O)O,6.92,,,,,300.27,2,2,16,88.5716,57.53,5.3033
Cc1cccc(C)c1N(CCCc1cccnc1)C(=O)C(C)N,2.47,,,,,311.2,1,3,6,94.4764,59.22,3.01144
c1ccc(CN2CCNCC2)cc1,1.23,,,,,176.13,1,2,2,54.5887,15.27,1.0918
COC(=O)Nc1nc2ccccc2[nH]1,1.52,0.4872,24,61.0632,,191.07,2,3,1,52.1214,67.01,1.7412
O=C1CCCCCCCCCCCCCCO1,5.78,,,,,240.21,0,2,0,70.98,26.3,4.6145
CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn4c3c2SCC4)CC1,0.77,,,,,363.11,1,6,2,95.5593,65.78,1.6963
CC(=O)c1cc(C)oc1C,2.6,,,,,138.07,0,2,1,38.1865,30.21,2.09904
CCCCOC(=O)CCCCC(=O)OCCCC,3.93,0.5872,14.03,35.696529,,258.18,0,4,11,70.202,52.6,3.2334
CCN(C)N=O,0.04,,,,,88.06,0,2,2,24.099,32.67,0.6195
CCCCCCCCCCCCCOC(=O)CCSCCC(=O)OCCCCCCCCCCCCC,9.57,,,,,542.44,0,5,30,161.399,52.6,10.2082
NC1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1,2.39,0.96,,,,365.09,2,5,3,93.2117,88.56,2.3645
O=C1CCCCCCCCCCCC(=O)OCCO1,3.72,,,,,270.18,0,4,0,72.705,52.6,3.3775
C=C(C)C(=O)OCCOc1ccccc1,2.79,,,,,206.09,0,3,5,57.71,35.53,2.1847
CCC(=O)OCC=C(C)CCC=C(C)C,4.38,,,,,210.16,0,2,6,63.672,26.3,3.6323
CC(C)=CCCC(C)=CCOC=O,3.77,,,,,182.13,0,2,6,54.438,26.3,2.8521
CC(C)=CCCC(C)CCOC=O,4.18,,,,,184.15,0,2,7,54.462,26.3,2.932
CC(C)C1CCC(C(=O)NC(Cc2ccccc2)C(=O)O)CC1,3.78,0.029,,,,317.2,2,2,6,89.9985,66.4,3.2609
COc1cc(C2c3cc4c(cc3C(OC3OC5COC(C)OC5C(O)C3N(C)C)C3COC(=O)C23)OCO4)cc(OC)c1O.Cl,,0.013,,,,651.21,2,13,6,157.0616,143.84,2.3297
Cc1ccc(O)c(C)c1,2.3,,,,,122.07,1,1,0,37.5808,20.23,2.00904
CN(C)CCC=C1c2ccccc2C(C)(C)c2ccccc21,5.25,,,,,291.2,0,1,3,95.262,3.24,4.7093
CN(C)CCCNCCCN,-0.14,,,,,159.17,2,3,7,49.7121,41.29,-0.1235
CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O,4.28,0.0415,47,119.5821,,323.15,1,3,3,93.8668,57.61,4.4396
CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1,4.27,,25.12,63.912816,,699.19,4,10,10,191.595,129.6,7.7958
CC(=NO)C(C)NCC(C)(C)CNC(C)C(C)=NO,0.91,,,,,272.22,4,6,8,78.5014,89.24,1.669
O=C1CCCCCN1,-1.19,0.761,0,,,113.08,1,1,0,31.4777,29.1,0.6766
CN(CCO)CCO,-1.7,,,,,119.09,2,3,4,31.6686,43.7,-1.0972
CCOC(=O)OCC,1.21,,,,,118.06,0,3,2,28.648,35.53,1.1794
CCOC(C)OCC,0.84,,,,,118.1,0,2,4,32.714,18.46,1.4054
CCOC(=O)CC#N,-0.39,,,,,113.05,0,3,2,26.863,50.09,0.46318
CCCCCCOc1ccc(C(=N)N(CCCC)CCCC)c2ccccc12,7.39,,,,,382.3,1,2,13,121.8027,36.32,7.02647
CCNC(=S)NCC,0.57,,,,,132.07,2,1,2,39.9514,24.06,0.4903
CCCC(=O)OCC,1.71,,,,,116.08,0,2,3,31.541,26.3,1.3496
CCOC(=O)CC(=O)OCC,0.96,,,,,160.07,0,4,4,37.883,52.6,0.5027
CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1,2.76,,,,,295.11,0,6,5,74.1994,95.74,2.7252
C#CCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,3.9,0.0148,1010,2569.743,,349.05,0,5,6,85.603,57.65,3.6101
O=C1NCN(c2ccccc2)C12CCN(CC1COc3ccccc3O1)CC2,3.3,,,,,379.19,1,5,3,106.6887,54.04,2.2549
COC(=O)CC(C)=O,0.19,,,,,116.05,0,3,2,27.314,43.37,0.1385
CC(CC(C)C)=NO,-0.13,,,,,115.1,1,2,2,34.3505,32.59,1.8826
O=C1N(c2ccccc2)c2ccccc2C1(Cc1ccncc1)Cc1ccncc1,4.56,,,,,391.17,0,3,5,117.59,46.09,4.8781
CCOC(=O)CCl,0.94,,,,,122.01,0,2,2,27.353,26.3,0.7883
CCc1cc2cc(OC)c(OC)cc2c(Cc2ccccc2)n1,3.81,,,,,307.16,0,3,5,93.473,31.35,4.4052
CCOC(=O)CC,1.21,,,,,102.07,0,2,2,26.924,26.3,0.9595
CCOC(=O)CBr,1.12,,,,,165.96,0,2,2,30.427,26.3,0.9444
COC(=O)CC#N,-0.47,,,,,99.03,0,3,1,22.246,50.09,0.07308
C#CC(O)CCC,0.67,,,,,98.07,1,1,2,29.7478,20.23,0.7806
CCCC(C)CO,1.64,,,,,102.1,1,1,3,31.1578,20.23,1.4149
O=Cc1c2ccccc2c(Cl)c2ccccc12,3.34,,,,,240.03,0,1,1,71.8515,17.07,4.4589
Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2,2.93,,,,,455.12,0,7,4,120.488,72.61,3.43302
CCCC1CCC(=O)O1,1.53,,,,,128.08,0,2,2,34.022,26.3,1.4921
C=C(C)C(=O)OCCN(CC)CC,1.81,,,,,185.14,0,3,6,53.561,29.54,1.4475
CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12,2.2,0.18,,,7.603084604,419.13,2,6,3,99.8835,100.87,1.3528
CC1COC2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=O)C3C(=O)N12,1.36,0.002,6.294,16.0138242,,405.11,1,6,3,92.8437,96.02,-0.1257
COc1ccc(CO)cc1,1.1,0.9392,90.03,229.063329,,138.07,1,2,2,38.9168,29.46,1.1875
ON=C1C=CC(=NO)C=C1,1.49,,,,,138.04,2,4,0,36.723,65.18,0.7728
OCC1CCC(CO)CC1,1.29,,,,,144.12,2,2,2,39.6196,40.46,0.7774
Cc1ccc(C2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1,3.88,,,,,355.19,1,3,6,100.7143,40.54,4.08062
C=Cc1ccc(C=C)cc1,3.32,,,,,130.08,0,0,2,46.624,0,2.9726
CCc1ccc(CC)cc1,4.58,,,,,134.11,0,0,2,45.198,0,2.8114
CC[N+]1(CC)CCC(OC(=O)C(O)(c2ccccc2)c2ccccc2)C1,3.41,,,,,354.21,1,3,6,101.4562,46.53,3.0946
CCC1(O)CC(OC2CC(N3CCOCC3)C(O)C(C)O2)c2c(O)c3c(c(O)c2C1O)C(=O)c1cccc(O)c1C3=O,1.92,0.09,,,,585.22,6,12,4,144.5258,186.45,1.4113
COC1OC(COS(=O)(=O)O)C(OC2OC(C(=O)O)C(OC3OC(COS(=O)(=O)O)C(OC4OC(C(=O)O)C(OC5OC(COS(=O)(=O)O)C(O)C(O)C5NS(=O)(=O)O)C(O)C4O)C(OS(=O)(=O)O)C3NS(=O)(=O)O)C(O)C2OS(=O)(=O)O)C(O)C1NS(=O)(=O)O,-2.61,0.21,,,,1506.95,19,39,30,261.8803,805.48,-13.7501
CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,2.43,,118.1,300.48183,,791.48,3,12,6,208.0694,178.36,4.4729
C=CCC1C=C(C)CC(C)CC(OC)C2OC(O)(C(=O)C(=O)N3CCCCC3C(=O)OC(C(C)=CC3CCC(O)C(OC)C3)C(C)C(O)CC1=O)C(C)CC2OC,2.43,0.01,0,,23.91846922,803.48,3,12,7,212.5924,178.36,4.639
O=C(O)C=Cc1c[nH]cn1,-0.02,,,,,138.04,2,2,2,35.2575,65.98,0.5075
O=C(O)C=CC(O)c1ccc(Cl)cc1,1.42,,,,,212.02,2,2,3,53.1876,57.53,2.0142
COc1ccc(C)cc1,2.66,,,,,122.07,0,1,1,37.731,9.23,2.00362
NCCC(O)C(=O)NC1CC(N)C(OC2OC(CN)CCC2N)C(O)C1OC1OC(CO)C(O)C(N)C1O,-1.69,,,,,552.31,11,15,10,130.6147,297.27,-6.3994
O=Nc1ccc(O)cc1,1.29,,,,,123.03,1,3,1,33.5618,49.66,1.7901
CCc1ccc(C)nc1,2.17,,,,,121.09,0,1,1,38.352,12.89,1.95242
O=Cc1ccc(Cl)cc1,2.1,,,,,140,0,1,1,36.8395,17.07,2.1525
Cc1ccc(C=O)cc1,1.88,,,,,120.06,0,1,1,36.5665,17.07,1.80752
Cc1ccc(C#N)cc1,1.74,,,,,117.06,0,1,0,35.894,23.79,1.8667
ClCc1ccc(Cl)cc1,3.18212,,,,,159.98,0,0,1,41.009,0,3.0788
Cc1ccc(CCl)cc1,3.16,,,,,140.04,0,0,1,40.736,0,2.73382
COc1ccc2sc(C(=O)Nc3nnn[nH]3)c(OC(C)C)c2c1,1.78,,,,,333.09,2,7,5,86.2719,102.02,2.4625
CCCCC(CC)CO,2.89,,,,,130.14,1,1,5,40.3918,20.23,2.1951
Cn1ncc(Cl)c1-c1cc(C(=O)NC(CN)Cc2cccc(F)c2)sc1Cl,3.89,,7.08,18.013644,,426.05,2,5,6,106.9536,72.94,3.8943
COC(=O)C1=C(C)N=C(C)C(C(=O)OC2CCN(Cc3ccccc3)C2)C1c1cccc([N+](=O)[O-])c1,4.16,,,,,491.21,0,8,7,133.3684,111.34,4.0338
CCCCC(CC)CN,2.82,,,,,129.15,1,1,5,42.3604,26.02,2.1615
CCCCCCCCCCc1ccccc1,7.35,,,,,218.2,0,0,9,72.756,0,5.3698
O=C(O)c1nc(Cl)c(Cl)c(Cl)c1Cl,3.02,,,,,258.88,1,2,1,51.2363,50.19,3.3934
CCCCCCCC1CCC(=O)O1,3.44,0.069,9.47,24.094521,,184.15,0,2,6,52.49,26.3,3.0525
c1ccc(OCCOc2ccccc2)cc1,3.81,,18.51,47.094993,,214.1,0,2,5,63.874,18.46,3.1444
O=C1Sc2ccccc2C(=O)C1C1CC(c2ccc(-c3ccc(Br)cc3)cc2)Cc2ccccc21,7.34,,,,,538.06,0,3,3,144.9495,34.14,8.0611
OCCNCc1ccccc1,0.79,,,,,151.1,2,2,4,45.2345,32.26,0.7685
CCCCCC1CCC(=O)O1,2.54,,,,,156.12,0,2,4,43.256,26.3,2.2723
O=C(CCCN1CCC(O)(c2ccc(Br)cc2)CC1)c1ccc(F)cc1,3.87,,,,,419.09,1,3,6,103.6773,40.54,4.5347
OCC=Cc1ccccc1,1.95,,,,,134.07,1,1,2,42.5618,20.23,1.6921
O=CCCc1ccccc1,1.84,,,,,134.07,0,1,3,40.827,17.07,1.8181
CCCCc1ccccc1,4.38,,,,,134.11,0,0,3,45.054,0,3.0292
CCCCC1CCC(=O)O1,1.96,,,,,142.1,0,2,3,38.639,26.3,1.8822
O=C=Nc1ccc(N=C=O)cc1,0.680087,,,,,160.03,0,4,2,42.005,58.86,1.6212
OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2,3.4,,,,,293.18,1,2,3,88.5368,23.47,3.2643
COc1ccc(CC#N)cc1,1.7014,,,,,147.07,0,2,2,42.311,33.02,1.76128
CCCc1ccc(OC)cc1,2.97,,,,,150.1,0,1,3,46.989,9.23,2.6477
CCCCCCCCCCCCc1ccc(O)cc1,7.91,,,,,262.23,1,1,11,83.6548,20.23,5.8556
CCCCCCCCCc1ccc(O)cc1,5.76,,,,,220.18,1,1,8,69.8038,20.23,4.6853
CN(c1nc2ccccc2s1)C1CCN(CC(O)COc2ccc(F)cc2)CC1,4.61,0.014,,,124.8793436,415.17,1,6,7,115.3868,48.83,3.7759
OCCOc1ccc(OCCO)cc1,1.01,,,,,198.09,2,4,6,51.6036,58.92,0.4288
ClCC(Cl)=C(Cl)Cl,2.28576,,,,,177.89,0,0,1,35.305,0,3.1107
N=C(N)c1ccc(OCCCOc2ccc(C(=N)N)cc2)cc1,2.29,,,,,312.16,4,4,8,90.5232,118.2,2.10264
CCCCNc1ccc(C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC)cc1,2.45,,,,,603.36,1,12,32,158.5502,121.4,2.8346
OCC(O)COc1ccc(Cl)cc1,1.36,,,,,202.04,2,3,4,50.0396,49.69,1.072
CCOCCOC(=O)C=Cc1ccc(OC)cc1,2.27,,,,,250.12,0,4,7,69.48,44.76,2.2881
CCC(=O)C=Cc1ccc(OC)cc1,2.52,,,,,190.1,0,2,4,57.326,26.3,2.6875
CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O,-0.16,0.775,,,6.742858241,321.14,1,9,7,81.1084,122.22,0.541
Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1,1.91,,,,,262.08,2,3,4,71.3219,72.19,1.7473
COc1ccc(COC(C)=O)cc1,2.08,,,,,180.08,0,3,3,48.464,35.53,1.7583
CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1,0.78,0.3548,0.3542,0.90119106,,339.04,0,7,4,77.8917,128.49,1.1193
COC(=O)CC(C(C)=O)C(=O)OC,0.33,,,,,188.07,0,5,4,42.82,69.67,-0.0723
COc1ccc(CCC(C)=O)cc1,2.77,,,,,178.1,0,2,4,51.996,26.3,2.2168
CC12Cc3cn[nH]c3CC1CCC1C2CCC2(C)C1CCC2(C)O,4.34,,,,,328.25,2,2,0,94.4955,48.91,4.1181
CCC=CCC=CCC=CCC=CCC=CCCCC(=O)O,7.11,,,,,302.22,1,1,13,95.9458,37.3,5.9927
CC(=N[Si](C)(C)C)O[Si](C)(C)C,4.61,,,,,203.12,0,2,2,60.886,21.59,3.0912
CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C=Cc3scnc3C)CSC12)c1csc(N)n1,-0.16,0.12,,,,506.05,3,11,7,125.6419,160.1,1.29272
CCCCc1ccc(N)cc1,3.05,0.0599,26.4,67.16952,,149.12,1,1,3,49.4664,26.02,2.6114
O=C=Nc1ccc(Cl)cc1,1.95,,,,,153,0,2,1,39.2335,29.43,2.3073
Cc1cnc(C2=NC(=O)C(C)(C(C)C)N2)c(C(=O)O)c1,2.46,0.5468,0,,,275.13,2,4,3,73.856,91.65,1.37932
Cc1ccc(CC=O)cc1,1.8782,,,,,134.07,0,1,2,40.947,17.07,1.73642
c1cc(CN2CCCCC2)cc(OCCCNc2nc3ccccc3s2)c1,5.41,,,,,381.19,1,5,8,113.7917,37.39,5.1632
CC(=O)Nc1ccc(CN=NC(N)=S)cc1,1.36,,,,,236.07,2,3,3,66.0911,79.84,1.8408
CCOC(CN1CCN(CC(C)C(=O)c2ccccc2)CC1)c1ccccc1,4.04,,,,,380.25,0,4,9,113.6255,32.78,3.9008
C=CCc1ccc(OC(=O)Cc2ccccc2)c(OC)c1,4.24,,,,,282.13,0,3,6,82.676,35.53,3.5718
CNC(=O)c1c(I)c(NC(=O)CCCCC(=O)Nc2c(I)c(C(=O)O)c(I)c(C(=O)NC)c2I)c(I)c(C(=O)O)c1I,1.84,,,,,1253.55,6,6,11,205.6124,191,5.5674
CC(C=O)Cc1ccc(C(C)C)cc1,3.68,,,,,190.14,0,1,4,59.463,17.07,3.1875
N=C1C(=O)C(=O)C1NCC=CCOc1cc(CN2CCCCC2)ccn1,1.62,,,,,356.18,2,7,8,97.5314,95.38,1.13227
C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)OCCC(C)(C)O)CC(O)CC1O,4.21,,,,,418.31,3,4,6,121.0544,69.92,4.6935
CC(=O)Nc1ccc(O)cc1,0.46,0.9398,0.3598,0.91543914,4.401947575,151.06,2,2,1,42.4105,49.33,1.3506
CC(=O)Nc1ccc(C)cc1,1.7,,,,,149.08,1,1,1,45.4827,29.1,1.95342
CC(C)(N)Cc1ccccc1Cl,2.35,,,,,183.08,1,1,2,53.4224,26.02,2.6198
NC(=O)c1cccc2cn(-c3ccc(C4CCCNC4)cc3)nc12,2.47,0.4,,,9.682308038,320.16,2,4,3,94.4326,72.94,2.5914
CCOC(=O)C1=C(C)N=C(C)C(C(=O)OCC)C1c1ccccc1C=CC(=O)OC(C)(C)C,5.2,,,,,455.23,0,7,7,126.627,91.26,4.616
NCCNC(=O)c1ccc(Cl)cn1,-0.17,,,,,199.05,2,3,3,50.6346,68.01,0.4235
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,2.74,,,,,324.15,2,3,3,86.1392,75.27,3.09582
NC(=S)Nc1ccccc1,0.71,,,,,152.04,2,1,1,46.8501,38.05,1.3421
CC(=O)Nc1ccccc1,1.16,,,,,135.07,1,1,1,40.7457,29.1,1.645
CN(C)Cc1ccccc1,1.98,,,,,135.1,0,1,2,43.833,3.24,1.7482
O=C(O)Cc1ccccc1,1.42,,,,,136.05,1,1,2,37.7818,37.3,1.3137
Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,-0.1,,,,,257.98,1,5,0,54.2757,72.68,-0.2772
COc1cc2c(cc1OC)CN(C(=O)C(C)NC(CCc1ccccc1)C(=O)O)C(C(=O)O)C2,2.33,,,,,470.21,3,6,10,124.0083,125.4,2.1058
O=S(=O)([O-])[O-].[Li+].[Li+],-2.02,,,,,109.98,0,4,0,10.4746,80.26,-7.33
O=C1CC(=O)C(Cl)C=N1,0.24,,,,,144.99,0,2,0,32.764,46.5,0.164
OCCN1CCNCC1,-0.74,,,,,130.11,2,3,2,36.3955,35.5,-1.1161
CC12CCC(C(=O)C1=O)C2(C)C,2.7,,,,,166.1,0,2,0,44.626,34.14,1.5807
O=C(O)CNC(=O)CNC(=O)CNC(=O)CSC(=O)c1ccccc1,-0.44,,,,,367.08,4,6,9,89.8954,141.67,-1.0068
CC1=C2CC3C(CCC4CC(NS(C)(=O)=O)CCC43C)C2CCC2(C1)OC1CC(C)CNC1C2C,5.47,,3.327,8.4648861,,504.34,2,4,2,140.4272,67.43,5.0288
S=C=Nc1ccccc1,3.28,,,,,135.01,0,2,1,41.128,12.36,2.4209
O=CNc1ccccc1,1.15,,,,,121.05,1,1,2,36.1287,29.1,1.2549
CCNc1ccccc1,2.16,0.214,21.8,55.46574,,121.09,1,1,2,40.6057,12.03,2.1184
CCCc1ccccc1,3.7,,,,,120.09,0,0,2,40.437,0,2.6391
BrCCc1ccccc1,3.09,,,,,183.99,0,0,2,43.94,0,2.624
CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,0.93,0.83,2.414,6.1419402,96.78419561,295.14,2,3,6,82.2402,65.2,1.3212
Cl[Yb](Cl)Cl,3.29,,,,,278.85,0,0,0,17.559,0,2.0685
[Ba+2].[Cl-].[Cl-],-0.19,,,,,207.84,0,0,0,5.754,0,-6.3728
CC(C)C(=O)OCCOc1ccccc1,3.15,,,,,208.11,0,3,5,57.734,35.53,2.2646
CC(C)(C)CC(C)(C)c1cc(Cc2cc(C(C)(C)CC(C)(C)C)cc(-n3nc4ccccc4n3)c2O)c(O)c(-n2nc3ccccc3n2)c1,9.12,,,,,658.4,2,8,8,198.0616,101.88,9.584
CC(C)C(=O)OCC=Cc1ccccc1,3.58,,,,,204.12,0,2,4,61.273,26.3,2.899
Cl.Oc1cccc(O)n1,-2.2207,,,,,147.01,2,3,0,34.8146,53.35,0.9146
CON(C)Cc1ccc(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C1C2=O,-3.1,0.3155,,,0.814199411,487.2,5,10,5,122.1501,173.86,0.1138
CN1C(=O)C(F)C(=Nc2ccc(I)cc2F)c2c1ncn(CC(O)CO)c2=O,0.77,0.027,1.985,5.0504355,,504.01,2,7,4,105.2096,108.02,0.7755
CC(=O)OCC=Cc1ccccc1,2.66,,,,,176.08,0,2,3,52.109,26.3,2.2629
O=C(C=Cc1ccccc1)OCCc1ccccc1,3.85,,,,,252.12,0,2,5,76.581,26.3,3.4857
CCCC(=O)OCCc1ccccc1,3.44,,,,,192.12,0,2,5,56.013,26.3,2.5724
c1ccc(COCc2ccccc2)cc1,3.31,,,,,198.1,0,1,4,61.377,9.23,3.4034
c1ccc(CNCc2ccccc2)cc1,2.67,,,,,197.12,1,1,4,63.4277,12.03,2.9764
CC(C)C(=O)OCCc1ccccc1,3.47,,,,,192.12,0,2,4,55.943,26.3,2.4283
COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1,3.82,,,,,385.12,1,5,6,103.4395,67.59,3.9815
CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,2.86,,,,,408.16,2,3,3,121.4859,77.56,3.7378
O=C(C=Cc1ccccc1)OCc1ccccc1,3.62,,,,,238.1,0,2,4,71.714,26.3,3.4432
CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,3.66,0.000904,230,585.189,,282.15,3,5,8,75.0949,86.99,3.3207
C=CC(C)(O)CCC=C(C)CC,3.28,,,,,168.15,1,1,5,54.1028,20.23,3.0599
CC(C)CC(=O)OCc1ccccc1,3.26,,,,,192.12,0,2,4,55.693,26.3,2.7759
OCC1OC(OCCc2ccc(O)cc2)C(O)C(O)C1O,-0.67,,,,,300.12,5,7,5,71.53,119.61,-1.2488
O=C(CCCN1CCN(c2ccc(F)cc2)CC1)NC1c2ccccc2CSc2ccccc21,5.14,,,,,475.21,1,4,6,136.7177,35.58,5.2394
CCCC(=O)OCc1ccccc1,3.1,,,,,178.1,0,2,4,51.146,26.3,2.5299
CCOC(=O)C=Cc1ccccc1,2.99,,,,,176.08,0,2,3,52.109,26.3,2.2629
C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21,2.55,0.02807,8.336,21.2092848,,354.1,0,4,2,91.068,66.92,1.9281
C1CN(SSN2CCOCC2)CCO1,0.33,,,,,236.07,0,6,3,59.966,24.94,0.8622
c1ccc(N=Nc2ccccc2)cc1,3.82,2.80E-06,73.7,187.51491,,182.08,0,2,2,57.06,24.72,4.102
C(=Cc1ccncc1)c1ccccc1,2.75,,,,,181.09,0,1,2,59.607,12.89,3.252
CN1C(=O)CC(C(=O)NC(Cc2c[nH]cn2)C(=O)N2CCCC2C(N)=O)NC1=O,-1.01,,,,,405.18,4,6,6,97.8585,170.59,-2.1464
c1ccc(CCc2ccccc2)cc1,4.79,,,,,182.11,0,0,3,60.292,0,3.4718
Cc1cc(Nc2ncc(Cl)c(=Nc3ccccc3S(=O)(=O)C(C)C)[nH]2)c(OC(C)C)cc1C1CCNCC1,5.81,0.03,,,,557.22,3,7,8,152.6549,108.47,5.78382
CC(C)C(=O)OCc1ccccc1,3.11,,,,,178.1,0,2,3,51.076,26.3,2.3858
O.O.[Ba+2].[Cl-].[Cl-],-8.13,,,,,243.86,0,0,0,12.9816,63,-8.0222
O=[N+]([O-])O.O=[N+]([O-])O.[Cd],0.06,,,,,239.89,2,4,0,17.5618,126.74,-0.6979
COc1c(OCCCN2CCOCC2)ccc2c1N=C(NC(=O)c1cnc(N)nc1)N1CCN=C21,0.32,0.158,,,11.79432305,480.22,2,11,7,129.4806,139.79,0.6618
CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC,8.99,0.03126,3.152,8.0196336,,412.36,0,4,20,120.849,52.6,7.2363
NC1(c2ccc(-c3nc4c(cc3-c3ccccc3)C3N=NC(=O)N3C=C4)cc2)CCC1,3.98,,,,,407.17,1,4,3,118.6914,83.94,5.6242
CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,6.85,0.03861,13.56,34.500708,,370.31,0,4,17,106.998,52.6,6.066
O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O,3.64,,,,,366.98,1,4,1,88.9518,67.26,3.8657
O=C(Nc1cccc2c(=O)cc(-c3nnn[nH]3)oc12)c1ccc(OCCCCc2ccccc2)cc1,1.92,,,,,481.18,2,7,9,134.9259,123,4.6271
Oc1ccc(OCc2ccccc2)cc1,2.98,,,,,200.08,1,2,3,58.8808,29.46,2.9712
CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,4.69,,,,,393,0,6,8,96.578,55.84,3.8782
C=CC(=O)OCC(CC)CCCC,4.2,,,,,184.15,0,2,7,54.462,26.3,2.932
CCOC(=O)c1nc(C(Cl)(Cl)Cl)n(-c2ccc(Cl)cc2Cl)n1,3.68288,,,,,400.91,0,5,3,86.5725,57.01,4.5775
O=S1(=O)OCC2C(CO1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl,3.66,,,,,419.81,0,4,0,78.1408,52.6,3.3559
CCOC1OC(C(COCc2ccccc2)OCc2ccccc2)C(OCc2ccccc2)C1O,3.31,,,,,478.24,1,6,13,132.4298,66.38,4.4963
CCCCC(CC)COC(C)=O,4.07,,,,,172.15,0,2,6,49.939,26.3,2.7659
CC(C)(O)CCc1ccccc1,3.29,,,,,164.12,1,1,3,51.0608,20.23,2.3901
O=C(NC(=O)c1c(F)cccc1F)Nc1cc(Cl)c(OC(F)(F)C(F)C(F)(F)F)cc1Cl,5.12,,,,,509.98,2,3,5,95.8309,67.43,6.1055
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3nc4cc(Cl)ccc4o3)CCC2C)c1,3.37,0.05,,,,450.16,0,7,3,122.4435,80.29,4.11132
NC(=O)NNc1ccccc1,0.13,,,,,151.07,3,2,2,42.7838,67.15,0.6818
OB(O)O[Hg]c1ccccc1,2.42,,,,,340.02,2,3,3,37.3526,49.69,-0.7045
CNC(=O)c1ccc(-c2cnc3ncc(Cc4ccc5ncccc5c4)n3n2)cc1F,2.96,0.04,,,68.51763584,412.14,1,6,4,114.1152,85.07,3.429
FC(F)(F)c1ccc(CNc2ccc(Cc3c[nH]c4ncc(Cl)cc34)cn2)cn1,4.54,0.01,,,44.7901393,417.1,2,4,5,104.7124,66.49,5.228
CCOC(=O)c1ccc(N(C)C)cc1,2.98,,,,,193.11,0,3,3,56.7255,29.54,1.9293
CCCCCCCCCCCCN(CCCCCCCCCCCC)CCCCCCCCCCCC,7.49,,,,,521.59,0,1,33,171.972,3.24,13.0511
CCCCOP(OCCCC)OCCCC,3.66,,,,,250.17,0,3,12,69.5,27.69,4.6634
CCCCCCn1c(=O)c2c(ncn2C)n(C)c1=O,1.09,,,,,264.16,0,6,5,74.357,61.82,1.014
CCCCN(CCCC)CCCC,3.05,,,,,185.21,0,1,9,61.164,3.24,3.6887
CCCCN(CCO)CCCC,2.65,,,,,173.18,1,2,8,53.3418,23.47,1.8809
CCCCN(CCO)CCO,0.74,1,1.119,2.8470717,,161.14,2,3,7,45.5196,43.7,0.0731
Cc1ccc(S(=O)(=O)NC(=O)NC2CCCC2)cc1,2.33,,,,,282.1,2,3,3,72.2882,75.27,1.92552
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCS,-1.28,,,,,767.12,10,18,18,163.4861,346.56,-1.6653
c1ccc2sc(SN3CCOCC3)nc2c1,2.33,,,,,252.04,0,5,2,67.869,25.36,2.6356
CC(=O)OCC(COC(C)=O)OC(C)=O,0.25,5.77E-05,393,999.9099,,218.08,0,6,5,48.82,78.9,0.0443
OCCN(CCO)CCO,-1,,,,,149.11,3,4,6,37.6974,63.93,-1.7347
CCN(CC)CC(=O)Nc1c(C)cc(C)cc1C,2.41,,,,,248.19,1,2,5,77.0707,32.34,2.89216
C=CCN(CC=C)CC=C,2.59,,,,,137.12,0,1,6,47.031,3.24,1.8464
CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC(C)C(C)=O,1.82,0.46,,,,355.17,2,5,9,96.7566,84.66,2.3501
COP(N)(=O)SC,-0.8,0.396,0,,,141,1,3,2,32.3179,52.32,1.0626
CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O,0.26,,0,,,292.24,4,6,11,79.6032,87.4,-0.8864
CS(=O)(=O)c1cccc(CC(NC(=O)c2c(Cl)cc3c(c2Cl)CCN(C(=O)c2ccc4ccoc4c2)C3)C(=O)O)c1,4.02,0.01,,,,614.07,2,6,7,153.2663,133.99,4.7673
COCCOC(=O)CC#N,-0.39,,,,,143.06,0,4,4,33.065,59.32,0.08968
COc1cc2c(cc1OC)C1CC(OC(=O)C(N)C(C)C)C(CC(C)C)CN1CC2,3.65,0.01,,,64.89841986,418.28,1,6,7,117.8194,74.02,3.5641
[Fe+2].c1cc[cH-]c1.c1cc[cH-]c1,6.52,,,,,186.01,0,0,0,44.07,0,2.8085
CC=C1C2C=C(C)CC1(N)C1C=CC(=O)N=C1C2,-1.51,,,,,242.14,1,2,0,72.2284,55.45,2.1537
C=CCn1c(=O)n(CC=C)c(=O)n(CC=C)c1=O,0.39,,,,,249.11,0,6,6,69.813,66,-0.2703
COc1ccc(N)c(C)c1,1.23,,,,,137.08,1,2,1,42.1434,35.25,1.58582
CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)Cc1ccccc1)C(=O)NC(CCCCN)C(=O)N1CCC(N)(C(=O)O)CC1,-1.7,0.745,,,,679.41,7,8,18,186.7881,222.97,0.8331
ClC1=C(Cl)C2(Cl)C3C4OC4C(Cl)C3C1(Cl)C2(Cl)Cl,4.98,0.01068,0,,,385.82,0,1,0,75.619,12.53,4.4527
OCCOc1cccc(OCCO)c1,1.01,,,,,198.09,2,4,6,51.6036,58.92,0.4288
CCN(CC)CC1CCCCN1CC(=O)N1c2ccccc2C(=O)Nc2cccnc21,3.38,,,,,421.25,1,5,6,122.7782,68.78,3.5083
COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,1.79,0.021,6.62,16.843266,282.6882845,493.14,3,5,8,126.2094,113.6,3.6417
O=C=Nc1ccc(Cl)c(Cl)c1,2.33,,,,,186.96,0,2,1,44.2435,29.43,2.9607
CCCCCCCCCCCC(=O)OC(C)C,6.24435,,,,,242.22,0,2,11,73.072,26.3,4.8589
CC(=O)Oc1cccc(O)c1,1.23,,,,,152.05,1,3,1,39.4158,46.53,1.3175
CC(=O)Nc1cccc(N)c1,0.46,,,,,150.08,2,2,1,45.1581,55.12,1.2272
c1cc2c(c(NC3=NCCN3)c1)CCCC2,1.6,,,,,215.14,2,3,1,67.0114,36.42,1.9365
CCNc1cccc(C)c1,2.42,0.1414,13.12,33.381216,,135.1,1,1,2,45.3427,12.03,2.42682
CCc1cnc(C(=O)O)c(C(=O)O)c1,1.22,,,,,195.05,2,3,3,47.5336,87.49,1.0404
N#CC(Br)(Br)C(N)=O,0.82,,,,,239.85,1,2,1,35.3924,66.88,0.48138
O=C(Cc1ccccc1)OCCc1ccccc1,3.6,,57.48,146.246364,,240.12,0,2,5,71.251,26.3,3.015
c1ccc2cc(C3=NCCN3)ccc2c1,2.64,,,,,196.1,1,2,1,63.3547,24.39,2.1896
CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)c1ccc(Cl)c(Cl)c1,4.76,,,,,458.17,2,3,14,120.216,86.71,5.1656
CCO[Si](CCC1CCC2OC2C1)(OCC)OCC,3.34,,,,,288.18,0,4,9,76.058,40.22,2.9924
O=C(Cc1ccccc1)OCc1ccccc1,3.71,,,,,226.1,0,2,4,66.384,26.3,2.9725
CCCCC(CC)COCCC#N,2.82,,,,,183.16,0,2,8,54.355,33.02,3.13308
CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21,3.65,,,,,351.18,2,2,3,103.0825,66.4,4.9861
O=C(Oc1ccccc1)Oc1ccccc1,3.28,,,,,214.06,0,3,2,59.536,35.53,3.2644
C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N[Si](C)(C)N1,7.71539,,,,,292.14,4,4,0,82.4708,48.12,1.1656
O=C(Nc1ccccc1)Nc1ccccc1,3,,,,,212.09,2,1,2,65.5254,41.13,3.3306
N=C(Nc1ccccc1)Nc1ccccc1,2.96,0.7844,0,,,211.11,3,1,2,67.8561,47.91,3.14537
CN(Cc1ccccc1)Cc1ccccc1,3.62,,,,,211.14,0,1,4,68.055,3.24,3.3186
O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,4.13,,2.7,6.86961,,455.16,1,5,4,115.5897,80.24,5.394
CC(=O)CC(=O)Nc1ccccc1,1.18,,,,,177.08,1,2,3,50.3697,46.17,1.6042
COc1cc(C2C=CC(=O)N=N2)ccc1OC(F)F,2.78,,,,,268.07,0,4,4,61.37,60.25,2.8863
CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O,2.99,,,,,280.08,1,4,6,74.3913,71.44,2.54832
CCOC(=O)Cc1ccccc1,2.28,,,,,164.08,0,2,3,46.779,26.3,1.7922
CCC(C)Nc1ccc(NC(C)CC)cc1,3.73,,,,,220.19,2,2,6,73.1934,24.06,4.1074
CC(=O)CC(=O)Nc1ccc(Cl)cc1,1.40847,,,,,211.04,1,2,3,55.3797,46.17,2.2576
COc1cccc2c1cc([N+](=O)[O-])c1c(C(=O)O)cc3c(c12)OCO3,1.91,,,,,341.05,1,6,3,87.7427,108.13,3.3367
c1cc(OCC2CO2)cc(OCC2CO2)c1,1.7,,,,,222.09,0,4,6,56.912,43.52,1.2418
CCOc1ccc(Cc2cc(C3OC(SC)C(O)C(O)C3O)ccc2Cl)cc1,3.73,0.02,,,,424.11,3,6,6,111.0184,79.15,3.1726
O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl,3.17,,,,,255.98,1,2,2,62.9031,58.93,3.8967
CCCCCCC(C=O)=Cc1ccccc1,4.34,0.009805,14.36,36.536148,,216.15,0,1,7,69.242,17.07,4.2393
CCCCCC(=Cc1ccccc1)CO,3.68,,,,,204.15,1,1,6,65.6468,20.23,3.6426
c1ccc(Oc2ccccc2)cc1,4.13,,,,,170.07,0,1,2,52.958,9.23,3.4789
N#CC(c1ccc(Cl)cc1)c1c(Cl)cc(-n2ncc(=O)[nH]c2=O)cc1Cl,3.22,,,,,405.98,1,5,3,99.3827,91.54,3.53648
c1ccc(Cc2ccccc2)cc1,4.14,,,,,168.09,0,0,2,55.69,0,3.2774
Nc1ccc(Oc2ccc(N)cc2)cc1,1.36,0.3284,0,,,200.09,2,3,2,61.7828,61.27,2.6433
Nc1ccc(Oc2ccc(Cl)cc2)cc1,3.96,,,,,219.05,1,2,2,62.3804,35.25,3.7145
CC(C)Nc1ccc(Nc2ccccc2)cc1,3.23,,,,,226.15,2,2,4,74.9254,24.06,4.2505
NC(=O)Oc1ccc(Cc2ccccc2)cc1,2.85,,,,,227.09,1,2,3,65.9014,52.32,2.7349
COc1ccc(Nc2ccc(OC)cc2)cc1,2.71,,,,,229.11,1,3,4,69.2707,30.49,3.4474
CCCCCCCCc1ccc(Nc2ccc(CCCCCCCC)cc2)cc1,9.5,,,,,393.34,1,1,16,130.3267,12.03,9.2362
O=[N+]([O-])c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1,3.36,,,,,260.04,0,5,4,66.2668,95.51,3.2953
C=CCN1CCc2nc(N)sc2CC1,1.48,,,,,209.1,1,4,2,60.5714,42.15,1.3119
CC(=O)OC1CCC2C3CCC4=CC(=O)CCC4=C3C=CC12C,3.74,,,,,312.17,0,3,1,87.599,43.37,3.9001
CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O,2.95,0.0999,37.4,95.15682,,270.16,1,2,0,78.0518,37.3,3.3293
CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1,3.8,0.001109,18.85,47.960055,,254.18,0,2,4,84.344,6.48,3.4094
Brc1ccc(Oc2ccccc2)cc1,4.88,,,,,247.98,0,1,2,60.658,9.23,4.2414
Oc1ccc(Cc2ccccc2)cc1,3.47,,,,,184.09,1,1,2,57.3548,20.23,2.983
N#CC(=C1SCC(c2ccccc2Cl)S1)n1ccnc1,3.17,,,,,319,0,5,2,85.298,41.61,4.40748
COC(Cc1ccccc1)OC,1.77,,,,,166.1,0,2,4,47.952,18.46,1.848
COc1ccc(CN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c(OC)c1OC,4.4,,,,,468.22,0,5,8,127.591,34.17,4.8978
CCCCCCCCCCCCS(=O)(=O)Cl,5.51,,,,,268.13,0,2,11,71.4838,34.14,4.4759
CCNc1nc(NCC)nc(SC)n1,2.8,,,,,213.1,2,6,5,59.9354,62.73,1.4571
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Oc2ccc(C(F)(F)F)cc2Cl)cc1F,5.72,,,,,488.04,2,3,4,105.7709,67.43,6.5303
C=C(C)C(=O)OC1CCCCC1,3.07057,,,,,168.12,0,2,2,47.779,26.3,2.4384
CCCCC(CC)COCC(CC)CCCC,6.60171,,,,,242.26,0,1,12,77.431,9.23,5.4358
CN(C)C(=O)Nc1ccccc1,0.98,0.564,2.89,7.353027,,164.09,1,1,1,49.1477,32.34,1.7801
COC(=O)Cc1ccccc1,1.84,0.8006,,,,150.07,0,2,2,42.162,26.3,1.4021
CC(C=O)=Cc1ccccc1,2.22,,,,,146.07,0,1,2,46.157,17.07,2.2888
C=CCOc1nc(OCC=C)nc(OCC=C)n1,2.22,,9.27,23.585661,,249.11,0,6,9,66.903,66.36,1.566
C=CC1(C)CC(OC(=O)CSC(C)(C)CNC(=O)C(N)C(C)C)C2(C)C(C)CCC3(CCC(=O)C32)C(C)C1O,3.86,,,,,564.36,3,7,9,157.0009,118.72,4.5042
O=C(Nc1cccc(Cl)c1)OCC#CCCl,3.01,,,,,257,1,2,2,64.9187,38.33,3.1307
O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ca+2],2.78,,,,,163.94,0,6,0,26.4768,132.4,-0.859
CC(C)OC(=O)Nc1cccc(Cl)c1,3.51,0.0833,78.1,198.70983,,213.06,1,2,2,56.6917,38.33,3.2969
O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,4.67,,,,,313.98,2,1,2,80.5554,41.13,5.2908
COC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c1nc(C)nc(OC)n1,1.86,,,,,395.09,1,9,5,93.018,140.68,0.50992
O=C(Nc1nn[nH]n1)c1cc(Oc2ccccc2)c2ccccn2c1=O,0.63,0.0191,0,,,348.1,2,7,4,92.3139,114.27,1.8572
Oc1cccc(Nc2ccccc2)c1,2.97,,,,,185.08,2,2,2,57.8315,32.26,3.1358
Nc1ccc(Cc2ccc(N)c(Cl)c2)cc1Cl,3.91,,,,,266.04,2,2,2,74.5348,52.04,3.7486
CCN(Cc1cccc(S(=O)(=O)O)c1)c1ccccc1,3,,,,,291.09,1,3,5,79.4226,57.61,2.9598
CC(Oc1cccc(Cl)c1)C(=O)O,2.54,0.02239,0,,,200.02,1,2,3,49.1778,46.53,2.1919
[Cd+2].[Cl-].[Cl-],-8.17,,,,,183.84,0,0,0,0,0,-5.9945
Clc1nc(Cl)nc(Nc2ccccc2Cl)n1,3.88,,22.5,57.24675,,273.96,1,4,2,64.5817,50.7,3.5754
C=C1C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(C=CC(C)=CC(C)C(Cc2ccccc2)OC)C(C)C(=O)NC(C(=O)O)CCC(=O)N1C,3.855,,,,,994.55,11,11,15,263.6116,340.64,0.82807
O=[N+]([O-])[O-].[Tl+],2.78,,,,,266.96,0,3,0,16.1154,66.2,-0.6199
O=[Se]([O-])[O-].[Na+].[Na+],-0.52,,,,,173.88,0,3,0,6.4405,63.19,-8.8696
c1ccc(OP(Oc2ccccc2)Oc2ccccc2)cc1,4.08,,,,,310.08,0,3,6,88.13,27.69,5.4503
O.O.O.O.O.O.O=S(=O)([O-])[O-].[Ni+2],-2.02,,,,,261.95,0,4,0,32.1574,269.26,-6.2887
CCOC(=O)Cn1cccc1-c1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)s1,4.77,,,,,448.15,0,7,8,126.149,62.58,5.5259
C[Si]1(C)N[Si](C)(C)N[Si](C)(C)N1,4.56,,,,,219.1,3,3,0,61.8531,36.09,0.8742
C1N2CN3CN1CN(C2)C3,-0.16,0.352,0,,,140.11,0,4,0,36.558,12.96,-1.0198
CC(=O)c1ccc(C(C)=O)cc1,1.34,,,,,162.07,0,2,2,46.451,34.14,2.0918
CCCC(=O)OC(C)(C)Cc1ccccc1,4.03,,,,,220.15,0,2,5,65.225,26.3,3.351
COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(C5CCCN5C(=O)C(NC(=O)OC)C(C)C)[nH]4)cc3)cc2)[nH]1)C(C)C,4.18,0.01,,,36.48477157,738.39,4,8,11,202.7508,174.64,6.222
O=Cc1ccccc1S(=O)(=O)O,0.59,,,,,186,1,3,2,41.6441,71.44,0.7458
CC(C)(O)Cc1ccccc1,2.98,,,,,150.1,1,1,2,46.4438,20.23,2
Oc1ccccc1-c1nnco1,1.55,,,,,162.04,1,4,1,41.3988,59.15,1.4422
COc1cccc(C)c1,2.66034,,,,,122.07,0,1,1,37.731,9.23,2.00362
CC(C)(c1ccccc1)c1ccc(Nc2ccc(C(C)(C)c3ccccc3)cc2)cc1,9.25,3.09E-08,0,,,405.25,1,1,6,133.3067,12.03,8.082
C=Cc1cccc(C)c1,3.66,,,,,118.08,0,0,1,41.27,0,2.63802
COC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,-0.02,0.009462,0,,,434.04,2,11,6,94.0337,163.63,0.1777
C1CN2CCC1CC2,1.38,,,,,111.1,0,1,0,33.781,3.24,1.1021
O=NN1CCCCC1,0.36,,,,,114.08,0,2,1,31.219,32.67,1.1537
CCN1CCOCC1,0.02,,,,,115.1,0,2,1,32.933,12.47,0.3385
CCNc1nc(N)nc(Cl)n1,1.15,0.4588,0,,,173.05,2,5,2,43.4131,76.72,0.539
CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21,0.52,,3,7.6329,,377.13,1,9,3,96.3962,127.43,-0.3255
N#Cc1ccccn1,0.45,,,,,104.04,0,2,0,28.952,36.68,0.95328
C=Cc1ccccn1,1.54,,,,,105.06,0,1,1,34.328,12.89,1.7246
ONc1ccccc1,0.79,,,,,109.05,2,2,1,31.8512,32.26,1.4877
Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1,3.86,,,,,310.12,1,2,0,91.2227,24.92,4.0189
ON=C1CCCCC1,0.84,,,,,113.08,1,2,0,32.3065,32.59,1.7807
CNc1ccccc1,1.66,,,,,107.07,1,1,1,35.9887,12.03,1.7283
CCCCN1CCOCC1,1.15669,,,,,143.13,0,2,3,42.167,12.47,1.1187
Cl[Hg]c1ccccc1,4.3,,,,,313.98,0,0,1,31.929,0,1.5482
OCc1cccnc1,-0.02,,,,,109.05,1,2,1,30.1598,33.12,0.5739
N#Cc1cccnc1,0.36,,0,,,104.04,0,2,0,28.952,36.68,0.95328
SCc1ccccc1,2.45,,,,,124.03,1,1,1,39.132,0,2.1164
O=Cc1ccccc1,1.47,,,,,106.04,0,1,1,31.8295,17.07,1.4991
CC[N+](C)(CC)CC,0.79,,,,,116.14,0,0,3,37.8074,0,1.4927
OCc1ccccc1,1.1,,,,,108.06,1,1,1,32.3648,20.23,1.1789
O=CC1CC=CCC1,0.88,,,,,110.07,0,1,1,32.545,17.07,1.5416
Cc1ncc(CSSCc2cnc(C)c(O)c2CO)c(CO)c1O,1.45,,,,,368.09,4,8,7,95.7132,106.7,2.57084
N#Cc1ccncc1,0.46,,,,,104.04,0,2,0,28.952,36.68,0.95328
N#Cc1ccccc1,1.56,,,,,103.04,0,1,0,31.157,23.79,1.55828
NCc1ccccc1,1.09,,,,,107.07,1,1,1,34.3334,26.02,1.1453
O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)Nc1ccc(C(=O)O)cc1Cl,4.44,0.005,2.221,5.6508903,,556,2,6,7,136.305,97.11,6.1428
ClCc1ccccc1,2.3,,,,,126.02,0,0,1,35.999,0,2.4254
O=S(=O)([O-])[O-].O=S(=O)([O-])[O-].[Al+3].[K+],-0.84,0.2,,,,257.85,0,8,0,26.7032,160.52,-6.0528
C=Cc1ccncc1,1.29,,,,,105.06,0,1,1,34.328,12.89,1.7246
[Ca+2].[Cl-].[Cl-],-8.28,,,,,109.9,0,0,0,5.754,0,-6.3728
OB(O)O,-1.61,,,,,62.02,3,3,0,12.4104,60.69,-2.0518
CCCCCC(CO)CCC,4.05,,,,,158.17,1,1,7,49.6258,20.23,2.9753
C=Cc1ccccc1,2.95,0.1801,42.99,109.379457,,104.06,0,0,1,36.533,0,2.3296
O=S(=O)(O)Oc1ccc(C(c2ccc(OS(=O)(=O)O)cc2)c2ccccn2)cc1,2.14,,,,,437.02,2,7,7,102.4192,140.09,2.625
C=CC1CC=CCC1,3.93,,,,,108.09,0,0,1,36.678,0,2.5287
BrCc1ccccc1,2.92,,,,,169.97,0,0,1,39.073,0,2.5815
CCN(CC)CCO,0.35,,,,,117.12,1,2,4,34.8738,23.47,0.3205
CCN(CC)CCN,0.21,,,,,116.13,1,2,4,36.8424,29.26,0.2869
NN.O=S(=O)(O)O,-2.02,,,,,130,4,4,0,22.5522,126.64,-1.834
CCCCCCOC(=O)C(C)CC,4.24,,,,,186.16,0,2,7,54.556,26.3,3.156
Cc1cccn2c(=O)c(-c3nnn[nH]3)cnc12,0.72,,,,,228.08,1,6,1,59.3707,88.83,0.18302
CCOc1ccc([N+](=O)[O-])cc1,2.53,,,,,167.06,0,3,3,44.2654,52.37,1.9935
CCCCCCCCCCCCCCC(=O)O,6.79,,,,,242.22,1,1,13,73.3308,37.3,5.1622
O=[N+]([O-])c1ccc(CCO)cc1,1.12,,,,,167.06,1,3,3,43.8862,63.37,1.1296
CCCCCCCCCCCl,5.53,,,,,176.13,0,0,8,53.33,0,4.3659
O.O.O.O.O.O.O.O=S(=O)([O-])[O-].[Co+2],-2.02,,,,,280.96,0,4,0,35.7712,300.76,-7.1134
ClP(Cl)(Cl)(Cl)Cl,2.6,,,,,205.82,0,0,0,36.185,0,4.3087
Cl[Sb](Cl)Cl,2.76,,,,,225.81,0,0,0,23.313,0,1.6877
O=P(Cl)(Cl)Cl,1.2,,,,,151.88,0,1,0,25.1655,17.07,2.8109
Cl[In](Cl)Cl,-3.37,,,,,219.81,0,0,0,23.313,0,1.6877
Cl[Dy](Cl)Cl,3.21,,,,,268.84,0,0,0,17.559,0,2.0685
O=[N+]([O-])c1ccc([N+](=O)[O-])cc1,1.47,,,,,168.02,0,4,2,39.7508,86.28,1.503
CCN(CC)CCCC(C)Nc1cc(C=Cc2ccccc2Cl)nc2cc(Cl)ccc12,5.24,,,,,455.19,1,3,10,137.2397,28.16,7.6344
O=[N+]([O-])[O-].O=[N+]([O-])[O-].[Ba+2],2.78,,,,,261.88,0,6,0,26.4768,132.4,-0.859
CCCCCCCC(OC)OC,3.14,,,,,174.16,0,2,8,51.182,18.46,2.9658
CN(C)c1ccc(N(C)C)cc1,0.66,,,,,164.13,0,2,2,55.096,6.48,1.8186
O=C(Cl)c1ccc(C(=O)Cl)cc1,2.06,,,,,201.96,0,2,2,46.809,34.14,2.4446
CC(=O)c1ccc([N+](=O)[O-])cc1,1.53,,,,,165.04,0,3,2,43.1009,60.21,1.7974
CC(C)c1ccc(C(C)C)cc1,4.26,,,,,162.14,0,0,2,54.62,0,3.9334
OCC1OC2OC3C(CO)OC(OC4C(CO)OC(OC5C(CO)OC(OC6C(CO)OC(OC7C(CO)OC(OC1C(O)C2O)C(O)C7O)C(O)C6O)C(O)C5O)C(O)C4O)C(O)C3O,-1.45,,,,,972.32,18,30,6,195.8004,474.9,-13.0548
CNc1ccc([N+](=O)[O-])cc1,2.04,,,,,152.06,1,3,2,42.6431,55.17,1.6365
O=[N+]([O-])c1ccc(CCl)cc1,2.71,,,,,171.01,0,2,2,42.6534,43.14,2.3336
O=[N+]([O-])c1ccc(CBr)cc1,2.82,,,,,214.96,0,2,2,45.7274,43.14,2.4897
CN(C)c1ccc(C=O)cc1,1.81,,,,,149.08,0,2,2,46.1565,20.31,1.5651
COc1ccc(C(C)=O)cc1,1.74,,,,,150.07,0,2,2,42.9985,26.3,1.8978
Cc1cc(=O)[nH]o1,0.46,,,,,99.03,1,2,0,24.0657,46,0.27632
Nc1ccc([N+](=O)[O-])cc1,1.39,1.82E-06,23.6,60.04548,,138.04,1,3,1,37.5088,69.16,1.177
CN1CCN(C(=O)C2CCCCC2)CC1,1.97,,,,,210.17,0,2,1,60.652,23.55,1.3407
C[SiH](C)O[Si](C)(C)O[Si](C)(C)O[SiH](C)C,6.9,,,,,282.1,0,3,6,75.973,27.69,2.4066
O=[N+]([O-])c1ccc(Cl)cc1,2.39,,400,1017.72,,156.99,0,2,1,38.1064,43.14,2.2482
[Na+].[O-][Cl+2]([O-])[O-],2.38,,,,,105.94,0,3,0,0,69.18,-6.563
CC(NNC(=O)c1ccccc1)c1ccccc1,3.02,,,,,240.13,2,2,4,71.9009,41.13,2.6822
Cl[Pd]Cl,2.12,,,,,175.84,0,0,0,11.706,0,1.3765
O=[Se]=O,2.56,,,,,111.91,0,2,0,7.127,34.14,-0.6184
O=C1OC2C(O)C(O)OC1C2O,-2.32,,,,,176.03,3,6,0,32.7734,96.22,-2.6492
CC(=O)OC1CC2(O)C3CCC4CC(OC5CC(O)C(OC6CC(O)C(OC7CC(O)C(O)C(C)O7)C(C)O6)C(C)O5)CCC4(C)C3CCC2(C)C1C1=CC(=O)OC1,2.16,0.07,,,,822.44,5,15,8,202.158,209.13,2.7889
COC(C(=O)O)c1ccccc1,1.33,,,,,166.06,1,2,3,43.8278,46.53,1.4587
COC(=O)N=NCc1c[n+]([O-])c2ccccc2[n+]1[O-],1.26,,,,,262.07,0,5,2,62.833,104.9,0.8252
CC(O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0.68,,,,,280.15,1,7,5,75.7468,82.05,-0.0152
CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O,0.29,0.51,,,,278.14,0,7,5,74.747,78.89,0.193
Nc1cc([N+](=O)[O-])cc(Cl)c1O,1.53,,,,,188,2,4,1,44.1836,89.39,1.536
Nc1cc(Cl)c([N+](=O)[O-])cc1O,2.06,,,,,188,2,4,1,44.1836,89.39,1.536
Sc1ccccc1Cl,3.03,,,,,143.98,1,1,0,38.704,0,2.6287
O=C1NC(=O)C2C3C=CC(C3)C12,1.31,,,,,163.06,1,2,0,40.8667,46.17,0.0811
CCC(=O)c1ccc(Cl)cc1,2.4,,,,,168.03,0,1,2,46.0735,17.07,2.9327
Nc1c(S(=O)(=O)[O-])cc(Br)c2c1C(=O)c1ccccc1C2=O.[Na+],0.713023,,,,,402.91,1,6,1,79.8246,117.36,-1.2852
O=[N+]([O-])c1ccc(C=NO)o1,0.3,,,,,156.02,1,5,2,34.7429,88.87,0.9959
CCCCC(=O)N(C)C,0.75,,,,,129.12,0,1,3,38.219,20.31,1.2648
CCCCCCCCc1ccc(S(=O)(=O)O)cc1,4.07,,,,,270.13,1,2,8,73.3366,54.37,3.8363
NC(CCC(=O)O)C(=O)[O-].O.[Na+],-3.34835,,,,,187.05,2,4,4,33.466,134.95,-5.8923
C=C(C)CCCC,3.72,,,,,98.11,0,0,3,34.339,0,2.7527
O=[Bi]OC(=O)O[Bi]=O,-11.09,,,,,509.94,0,5,2,20.447,69.67,-0.931
CCCOc1ccc(C(=O)OCCN(CC)CC)cc1N,2.67,,,,,294.19,1,5,9,84.7109,64.79,2.5562
O=C(OCC(COC(=O)c1cccnc1)(COC(=O)c1cccnc1)COC(=O)c1cccnc1)c1cccnc1,3.37,,,,,556.16,0,12,12,140.511,156.76,2.9808
CC(C)OC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,4.87,,,,,338.05,1,3,4,87.1308,46.53,4.1809
CC(=O)C(Cl)C(=O)N(C)C,-0.28,,,,,163.04,0,2,2,39.016,37.38,0.271
CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,3.86,0.13,,,,520.22,1,7,6,133.0178,106.97,4.0868
CCCC(=O)OC1(C(=O)COC(=O)CC)C(C)CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC21C,3.88,,,,,518.27,1,7,7,132.8898,106.97,4.2076
N#CC1(N)CCCCC1,0.08,,,,,124.1,1,2,0,35.6164,49.81,1.17158
CCOC(=O)c1cnc2cc(OCC(C)C)c(OCC(C)C)cc2c1O,3.73,,,,,361.19,1,6,8,100.0303,77.88,4.1867
Cl.NO,-1.34,,,,,69,2,2,0,13.2219,46.25,-0.2439
COc1ccc(CC(C)C=O)cc1,2.44368,,,,,178.1,0,2,4,51.926,26.3,2.0727
CN(C)CCCCl,1.28,,,,,121.07,0,1,3,33.891,3.24,1.1769
Cc1ccc(N=Nc2c(O)c(C(=O)O)cc3ccccc23)c(S(=O)(=O)O)c1,3.45,,,,,386.06,3,6,4,97.7417,136.62,4.21412
CC(C)=CCOC(=O)c1ccccc1,3.24,,,,,190.1,0,2,3,56.1555,26.3,2.8096
C[S-].[Na+],-0.152447,,,,,69.99,0,1,0,13.289,0,-2.8329
Cc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.Cc1cc(N=Nc2c(O)ccc3ccccc23)c(S(=O)(=O)[O-])cc1Cl.[Ba+2],-1.07963,,,,,887.95,2,12,6,193.636,204.3,9.27264
C=CC(=O)N1CCOCC1,-0.28,,,,,141.08,0,2,1,37.596,29.54,0.0312
CCC1OC=CC(=O)C1=O,0.63,0.606,81,206.0883,,140.05,0,3,1,34.318,43.37,0.4471
CCCCCCCCCCCCCCCCCl,8.21,,,,,260.23,0,0,14,81.032,0,6.7065
O=C(Nc1cccc(C(F)(F)F)c1)c1cc(Br)cc(Br)c1O,4.79,,,,,436.89,2,2,2,82.904,49.33,5.1883
CC(CO)(CO)C(=O)O,-0.85,,,,,134.06,3,3,3,29.9144,77.76,-0.9381
Clc1nnc(Cl)c2ccccc12,2.08,,,,,197.98,0,2,0,49.558,25.78,2.9366
OCCN1CN(CCO)CN(CCO)C1,-1.46,,,,,219.16,3,6,6,55.9764,70.41,-2.2446
COc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,5.84,,,,,301.97,0,2,3,74.54,18.46,5.4477
C=CCOCC(O)CCl,0.75,,,,,150.04,1,2,5,37.7428,29.46,0.7887
C=C(C)C1CCC2=CCCC(C)C2(C)C1,5.27,,,,,204.19,0,0,1,66.743,0,4.7252
COC1CCC=CO1,0.63,,,,,114.07,0,2,1,30.256,18.46,1.283
Cc1cccc(Nc2ncccc2C(=O)O)c1C,2.71,,,,,242.11,2,3,3,70.395,62.22,3.14024
Cc1cccc(C)c1Nc1ncccc1C(=O)O,2.69,,,,,242.11,2,3,3,70.395,62.22,3.14024
CC(CC(C)(C)C)CC(C)(C)CC(C)(C)C,7.65,,,,,226.27,0,0,4,75.706,0,5.9112
CN(C)CCN1CCOCC1,-0.03,,,,,158.14,0,3,3,45.813,15.71,-0.1198
CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O,1.78,0.24,,,,326.2,2,4,1,91.7346,46.94,1.5545
NC(Cc1c[nH]c2ccc(O)cc12)C(=O)O,-0.14,,,,,220.08,4,3,3,59.2787,99.34,0.8279
Cc1c(C)c2c(c(C)c1OC(=O)CCC(=O)O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,9.51,,,,,530.4,1,4,16,155.2308,72.83,8.90486
CN(C)N=Nc1nc[nH]c1C(N)=O,-0.24,1,,,,182.09,2,4,3,45.3086,99.73,0.0689
CC(C)COC(=O)c1ccc(O)cc1,3.01,,,,,194.09,1,3,3,53.2273,46.53,2.205
CC(CO)Oc1ccccc1,1.61,,,,,152.08,1,2,3,43.6178,29.46,1.4462
C=C[Si](OC(C)=O)(OC(C)=O)OC(C)=O,1.3,1,,,,232.04,0,6,4,51.249,78.9,0.3398
N=C(N)n1cccn1,-0.7,,,,,110.06,2,3,0,29.5391,67.69,-0.37533
CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)COC(=O)c1cccc(S(=O)(=O)O)c1,1.37,,,,,576.18,3,8,5,139.3977,155.27,3.0071
CCCCCCC(CO)CCCC,4.82,1,0.658,1.6741494,,186.2,1,1,9,58.8598,20.23,3.7555
Cc1cc(-n2nc3ccc(Cl)cc3n2)c(O)c(C(C)(C)C)c1,3.75,,,,,315.11,1,4,1,88.9768,50.94,4.38542
COCCC(=O)OC,0.24,,,,,118.06,0,3,3,28.509,35.53,0.1959
CCCCN(CCCCO)N=O,1.04,,,,,174.14,1,3,8,48.5958,52.9,1.5424
[K+].[O-][Cl+2]([O-])[O-],2.38,,,,,121.92,0,3,0,0,69.18,-6.563
CC(=O)N(CC(=O)N(C)C)c1ccccc1,1.01,,,,,220.12,0,2,3,63.163,40.62,1.1277
CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,2.58,0.16,0.456,1.1602008,,339.23,1,3,8,102.2484,59.22,3.3619
CC1CC2=CC(=O)CCC2C2CCC3(C)C(CCC3(C)O)C12,3.19,,,,,302.22,1,2,0,87.2638,37.3,4.1252
c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,1.66,,,,,298.14,0,6,3,82.087,50.72,1.5275
CC(=O)CCc1ccc(OC(C)=O)cc1,2.48,,,,,206.09,0,3,4,56.753,43.37,2.1335
CC(=CC1CCC(C)C2CCC(C)=C12)C(=O)O,4.42,,,,,234.16,1,1,2,68.7048,37.3,3.7899
COc1ccc(S(=O)(=O)Nc2nnc(CC(C)C)s2)cc1,2.71,,,,,327.07,1,6,6,82.2535,81.18,2.546
Cc1cc(C)c(N=Nc2c(O)c(S(=O)(=O)O)cc3cc(S(=O)(=O)O)ccc23)cc1C,3.22,,,,,450.06,3,7,4,110.071,153.69,4.37946
CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccccc1,3.63,,,,,325.2,0,3,8,98.085,29.54,3.8776
C[SH](C)CCC(N)C(=O)O,-0.35,,,,,165.08,3,2,4,45.9292,63.32,0.0492
N=C1NC(=N)c2ccccc21,0.7,,,,,145.06,3,2,0,43.2351,59.73,0.94054
O=C1CCCN1CCO,-0.7,1,0.1559,0.39665637,,129.08,1,2,2,32.8998,40.54,-0.3989
CO[Si](CCC1CCC2OC2C1)(OC)OC,2.59,,,,,246.13,0,4,6,62.207,40.22,1.8221
CC1(C)OC2CC3C4CC(F)C5=CC(=O)C=CC5(C)C4C(O)CC3(C)C2(C(=O)CO)O1,2.63,0.24,,,,434.21,2,6,2,108.5286,93.06,2.2747
CC(CC(=O)O)CC(C)(C)C,3.35,,,,,158.13,1,1,3,45.4888,37.3,2.5334
Nc1c(I)cc(I)c(C(=O)N(CCC(=O)O)c2ccccc2)c1I,3.28,,,,,661.81,2,3,5,119.3767,83.63,4.2041
CC1OC(n2cc(F)c(=O)[nH]c2=O)C(O)C1O,-0.82,0.61,,,,246.07,3,6,1,52.8783,104.55,-1.6852
Cc1ccc(N(CCO)CCO)cc1,1.09,,,,,195.13,2,3,5,57.5636,43.7,0.78602
CC1(C)COP(Oc2ccccc2)OC1,2.84,,,,,226.08,0,3,2,59.675,27.69,3.3653
CC(C)c1ccc(O)c(C(C)C)c1,3.9,,,,,178.14,1,1,2,56.2848,20.23,3.639
CN1CCN=C(c2ccccc2)c2cc(Cl)ccc21,4.41,,,,,270.09,0,2,1,81.67,15.6,3.6272
Nc1ccc(NCCO)c([N+](=O)[O-])c1,0.11,,,,,197.08,3,5,4,53.0843,101.42,0.5812
CCOP(=O)(CN(CCO)CCO)OCC,-0.72,,,,,255.12,2,6,10,61.4701,79.23,0.4966
C=C[Si](OC)(OC)OC,1.6,,,,,148.06,0,3,4,36.978,27.69,0.5897
COC1CC(OC2C(C)C(=O)OC(C)C(C)C(OC(C)=O)C(C)C(=O)C3(CO3)CC(C)C(OC3OC(C)CC(N(C)C)C3OC(C)=O)C2C)OC(C)C1OC(C)=O,3.45,,,,,813.45,0,16,9,202.265,184.19,3.6209
COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C,3.65,,,,,323.15,0,4,4,96.6,42.68,3.83862
C=CC(=O)N(C)C,-0.26,,,,,99.07,0,1,1,28.891,20.31,0.2606
O=C(Nc1ccc2c(O)c(N=Nc3ccc(N=Nc4ccc(S(=O)(=O)O)cc4)cc3)c(S(=O)(=O)O)cc2c1)c1ccccc1,2.89,4.05E-05,1.492,3.7960956,,631.08,4,10,8,160.8732,207.51,7.1219
CCOC(=O)C(SP(=S)(OC)OC)c1ccccc1,3.69,,,,,320.03,0,6,7,81.71,44.76,3.5413
CCOP(=S)(OCC)SCS(=O)(=O)CC,1.99,,,,,292,0,6,8,69.4558,52.6,2.4093
C=C[Si]1(C)O[Si](C)(C=C)O[Si](C)(C=C)O[Si](C)(C=C)O1,7.7,,,,,344.08,0,4,4,91.6,36.92,3.2552
CCOP(=S)(Cl)OCC,1.57,,,,,187.98,0,3,4,43.39,18.46,2.5227
CCOP(=S)(OCC)SCCS(=O)(=O)CC,1.87,,,,,306.02,0,6,9,74.3228,52.6,2.4518
C=CC(=O)OCCCCO,0.4,,,,,144.08,1,3,5,37.4758,46.53,0.4881
Oc1ccccc1Cc1ccccc1O,3.4,0.041,83.5,212.44905,,200.08,2,2,2,59.0196,40.46,2.6886
COC(=O)c1ccc(C(=O)OC)c(C(=O)OC)c1,1.59,,,,,252.06,0,6,3,60.4605,78.9,1.0464
C=CC(CCCCC)OC(C)=O,3.72416,,,,,170.13,0,2,6,49.893,26.3,2.6844
CC(=O)O.CCCCCCCCCCCCNC(=N)N,1.1501,,,,,287.26,4,2,11,85.0706,99.2,3.48127
Cc1ccc2nc3sc(=O)sc3nc2c1,3.77,,,,,233.99,0,5,0,63.805,42.85,2.57462
CCCc1ccc(C(=O)O)cc1,3.41,,,,,164.08,1,1,3,47.3963,37.3,2.3373
CCCCOCC1CO1,0.63,,,,,130.1,0,2,5,35.467,21.76,1.2019
O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl,3.8,,0,,,346.91,0,3,3,74.729,37.38,3.5209
CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)COC(=O)CCC(=O)O)C2(C)C=CC(=O)C=C12,2.35,,,,,474.23,3,7,6,120.3384,138.2,2.2193
CCCCCCOC(=O)C(C)C,3.98,,,,,172.15,0,2,6,49.939,26.3,2.7659
NC(=O)Nc1ccc(Cl)c(Cl)c1,2.65,,,,,203.99,2,1,1,49.6681,55.12,2.484
CCCCCCCCC1CCC(=O)O1,3.53,,,,,198.16,0,2,7,57.107,26.3,3.4426
C=CC(=O)OCCOC(=O)C=C,1.3,,,,,170.06,0,4,5,42.312,52.6,0.4448
S=C=NCCc1ccccc1,3.47,,,,,163.05,0,2,3,50.039,12.36,2.3319
CC(=O)C=CC=C1C2CCC(C2)C1(C)C,3.94,,,,,204.15,0,1,2,62.516,17.07,3.5141
CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC2(O)CCC(=O)O,2.78,,,,,358.21,2,3,3,98.4356,74.6,3.8902
C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1,3.58,,,,,229.01,1,1,2,59.9057,29.1,3.508
O=c1[nH]c2c(c(=O)n1C1CCCCC1)CCC2,2.2332,,,,,234.14,1,3,1,65.4697,54.86,1.5305
O=Cc1ccc(O)c(O)c1O,0.61,,,,,154.03,3,4,1,36.8239,77.76,0.6159
NS(=O)(=O)c1cc2c(cc1Cl)CN(C1CCCCC1)C2=O,2.03,,,,,328.06,1,3,2,79.5717,80.47,2.2759
C=CCOC(N)=O,-1.13,,,,,101.05,1,2,2,25.7324,52.32,0.2677
Nc1nc(-c2ccc([N+](=O)[O-])cc2)cs1,2.38,,,,,221.03,1,5,2,58.6168,82.05,2.3005
c1cc(OCC2CO2)ccc1Cc1ccc(OCC2CO2)cc1,3.38,,,,,312.14,0,4,8,86.16,43.52,2.8326
CC(c1ccc(O)cc1)c1ccc(O)cc1,3.24,,119,302.7717,,214.1,2,2,2,63.7306,40.46,3.2496
Brc1ccccc1-c1ccccc1,4.59,,,,,231.99,0,0,1,59.578,0,4.1161
NCCN1CCOCC1,-0.35,,,,,130.11,1,3,2,36.3134,38.49,-0.7227
Cc1cc(C)cc([N+](=O)[O-])c1,2.83,,,,,151.06,0,2,1,42.5704,43.14,2.21164
Nc1cccc([N+](=O)[O-])c1,1.37,,,,,138.04,1,3,1,37.5088,69.16,1.177
Cc1cccc([N+](=O)[O-])c1,2.45,0.07728,16.82,42.795126,,137.05,0,2,1,37.8334,43.14,1.90322
O=C(O)c1cccc(O)c1,1.5,,,,,138.03,2,2,1,35.0661,57.53,1.0904
Cc1cccc(C(=O)O)c1,2.36,,,,,136.05,1,1,1,38.1383,37.3,1.69322
CC(=O)c1cccc(N)c1,0.832615,,,,,135.07,1,2,1,40.8589,43.09,1.4714
O=S(=O)(O)c1ccccc1,1.2,,,,,158,1,2,1,36.2566,54.37,0.9333
O=S(=O)(Cl)c1ccccc1,0.95,,,,,175.97,0,2,1,39.4808,34.14,1.6141
FC(F)(F)c1ccccc1,3.01,,,,,146.03,0,0,0,31.444,0,2.7054
ClC(Cl)(Cl)c1ccccc1,4.1,,,,,193.95,0,0,0,45.679,0,3.5133
CC(C)(C)c1ccccc1,4.11,,,,,134.11,0,0,0,45.142,0,2.9841
O=Cc1cccs1,1.02036,,,,,112,0,2,1,29.7065,17.07,1.5606
SCc1ccco1,1.62,,,,,114.01,1,2,1,31.398,13.14,1.7094
O=Cc1ccco1,0.41,,,,,96.02,0,2,1,24.0955,30.21,1.0921
Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],1.41,,,,,183.03,1,5,2,44.1632,112.3,1.0852
ClCC(Br)CBr,2.96,,,,,233.84,0,0,2,37.229,0,2.3836
c1ccc(C2CO2)cc1,1.61,,,,,120.06,0,1,1,35.135,12.53,1.7579
CC1OC1C1CCC2(C)OC2C1,3.05,,,,,168.12,0,2,1,44.954,25.06,1.7313
C=CCOC(=O)C(=C)C,2.05,,,,,126.07,0,2,3,35.97,26.3,1.2917
C=C(Cl)CSC(=S)N(CC)CC,2.24,,,,,223.03,0,2,4,62.97,3.24,3.0988
O=Cc1ccc(O)cc1O,1.02932,,,,,138.03,2,3,1,35.1591,57.53,0.9103
CCCOC(=O)c1ccc(N)cc1,2.43,,,,,179.09,1,3,3,51.4279,52.32,1.8356
CC(C)OC(=O)COc1ccc(Cl)cc1Cl,3.96,,,,,262.02,0,3,4,63.185,35.53,3.3238
CCOC(=O)c1ccc(N)cc1,1.86,0.338,132,335.8476,,165.08,1,3,2,46.8109,52.32,1.4455
CCOC(=O)c1ccc(C)cc1,2.44,,,,,164.08,0,2,2,47.1355,26.3,2.17172
CNCC(O)c1ccc(O)cc1,-0.44,,,,,167.09,3,3,3,46.9933,52.49,0.645
CC(=O)c1ccc2ccccc2c1,3.05,,,,,170.07,0,1,1,53.9525,17.07,3.0424
COc1ccc2ccccc2c1,3.47,,,,,158.07,0,1,1,50.5,9.23,2.8484
COc1ccc(OC)c(C=O)c1,1.91,,,,,166.06,0,3,3,44.9335,35.53,1.5163
c1ccc(-c2cccc(-c3ccccc3)c2)cc1,5.91,,,,,230.11,0,0,2,77.314,0,5.0206
Oc1ccc(-c2ccccc2)c(Cl)c1,3.52,1.17E-08,49.2,125.17956,,204.03,1,1,1,58.5528,20.23,3.7126
COc1cccc(OC)c1O,1.15,,,,,154.06,1,3,2,41.2108,38.69,1.4094
Cc1c(N=C=O)cccc1N=C=O,0.6,,,,,174.04,0,4,2,46.742,58.86,1.92962
COc1ccccc1O,1.32,0.569,44.9,114.23907,,124.05,1,2,1,34.6588,29.46,1.4008
Oc1ccccc1[Hg]Cl,3.9,,,,,329.97,1,1,1,33.5938,20.23,1.2538
O=Cc1ccccc1O,1.81,,,,,122.04,1,2,1,33.4943,37.3,1.2047
OCc1ccccc1O,0.73,,,,,124.05,2,2,1,34.0296,40.46,0.8845
O=C(O)c1ccc(S(=O)(=O)O)cc1C(=O)O,-0.69,,,,,245.98,3,4,3,50.1752,128.97,0.3297
O=C(O)c1cc(C(=O)O)c(C(=O)O)cc1C(=O)O,1.1,,,,,254.01,4,4,4,54.2792,149.2,0.4794
CCCCCCCCOC(=O)c1ccc(C(=O)OCCCCCCCC)c(C(=O)OCCCCCCCC)c1,9.14,,,,,546.39,0,6,24,157.4175,78.9,9.2385
O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1,1.01,,,,,247.97,1,6,3,49.5654,140.65,0.7497
CCN(CC)C(=O)Cl,-0.11,,,,,135.05,0,1,2,34.17,20.31,1.687
CCC(CC)C(=O)O,1.68,,,,,116.08,1,1,3,31.7078,37.3,1.5072
Oc1c(Cl)cc(Cl)cc1Cl,3.69,0.01512,18.76,47.731068,,195.92,1,1,0,43.1368,20.23,3.3524
O=C(Nc1ccc(Br)cc1)c1cc(Br)cc(Br)c1O,5.09,,,,,446.81,2,2,2,85.602,49.33,4.932
Nc1ccc2c(O)cc(S(=O)(=O)O)cc2c1,0.57,,,,,239.03,3,4,1,59.8398,100.62,1.3743
Cc1cc(=O)oc2cc(N(C)C)ccc12,1.96,,,,,203.09,0,3,1,61.548,33.45,2.16742
CN1CCC(N(Cc2cccs2)c2ccccc2)CC1,4.57,,,,,286.15,0,3,4,87.463,6.48,3.8489
c1ccc2c(c1)ccc1ncccc12,3.43,,,,,179.07,0,1,0,59.249,12.89,3.388
c1ccc2c(c1)ccc1ccccc12,4.47,7.60E-06,,,,178.08,0,0,0,61.454,0,3.993
O=C1C(=O)c2ncccc2-c2cccnc21,2.12,,,,,210.04,0,4,0,56.129,59.92,1.5226
c1ccc2c(c1)Sc1ccccc1N2CCN1CCCC1,3.57,,,,,296.13,0,3,3,89.687,6.48,4.3851
O=C1c2ccccc2C(=O)C1c1ccccc1,2.9,,,,,222.07,0,2,1,64.286,34.14,2.8494
CC1C(=N)C(=O)N(c2ccccc2)N1C,2.97,,,,,203.11,1,3,1,58.8797,47.4,1.28827
O=C(O)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,4.64,,,,,280.01,1,1,3,72.3828,37.3,4.2099
Nc1ccc(C=Cc2ccc(N)cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,-1.7,,,,,370.03,4,6,4,90.266,160.78,1.5148
Cl[Si](Cl)(c1ccccc1)c1ccccc1,4.76,,,,,251.99,0,0,2,69.612,0,2.7206
O=S(=O)(c1ccc(O)cc1)c1ccc(O)cc1,-0.1,0.0576,0,,,250.03,2,4,2,61.6654,74.6,1.9306
O=S(=O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,3.31,,,,,285.96,0,2,2,68.3558,34.14,3.8262
CC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,4.12,,,,,266.03,1,1,2,71.5768,20.23,4.2492
O=C(O)CBr,0.41,,,,,137.93,1,1,1,21.4298,37.3,0.4659
NC(=O)CCl,-0.53,,,,,93,1,1,1,19.9144,43.09,-0.2895
C=CC(N)=O,-0.67,,,,,71.04,1,1,1,19.3914,43.09,-0.3423
O=C(Cl)CCl,1.54,,,,,111.95,0,1,1,21.58,17.07,0.9906
ClC=C(Cl)Cl,2.51,0.295,10.98,27.936414,,129.91,0,0,0,25.642,0,2.5017
O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],1.52,,,,,316.01,0,12,12,54.2186,209.48,-1.194
CCO[Si](OCC)(OCC)OCC,1.52,,,,,208.11,0,4,8,52.258,36.92,1.568
CCO[Si](CC)(OCC)OCC,2.83,,,,,192.12,0,3,7,51.113,27.69,2.0547
CN1CCN(C2=Nc3ccccc3Cc3ccccc32)CC1,3.08,,,,,291.17,0,3,0,90.957,18.84,2.9165
c1ccc(C2(N3CCCCC3)CCCCC2)cc1,4.69,0.35,,,,243.2,0,1,2,76.629,3.24,4.3319
O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,2.89,0.03116,47.4,120.59982,,318.09,2,4,2,87.9531,66.76,3.5601
C=C1CC23CC1(O)CCC2C12C=CC(O)C(C)(C(=O)O1)C2C3C(=O)O,0.24,0.24,0,,,346.14,3,5,1,85.1734,104.06,1.0271
CCC1(CC)C(=O)CC=NC1=O,1.11,,,,,167.09,0,2,2,46.138,46.5,1.363
O=[N+]([O-])C(Cl)(Cl)Cl,2.09,,,,,162.9,0,2,0,27.2844,43.14,1.5908
O=C(Cl)C(Cl)(Cl)Cl,2.21,,,,,179.87,0,1,0,31.15,17.07,2.122
ClC(Cl)C(Cl)(Cl)Cl,3.22,,,,,199.85,0,0,0,35.784,0,3.1603
NC=O,-1.51,,,,,45.02,1,1,0,10.2514,43.09,-0.8985
ClCCl,1.25,0.7057,13.72,34.907796,,83.95,0,0,0,16.573,0,1.4215
CC#N,-0.34,,,,,41.03,0,1,0,11.287,23.79,0.52988
C=CCl,1.62,0.5924,147.3,374.77539,,61.99,0,0,0,16.05,0,1.3687
O=C(O)c1ccc(Cl)cc1,2.65,,,,,156,1,1,1,38.4113,37.3,2.0382
CCCCCc1cc(O)c2c(c1)OC(C)(C)C1CCC(C)=CC21,7.16,0.05,,,45.98528471,314.22,1,2,4,95.2648,29.46,5.7358
O=C(CBr)c1ccccc1,2.19,,,,,197.97,0,1,2,44.5665,17.07,2.2642
COc1ccccc1OCC1CNC(=O)O1,1.24,,,,,223.08,1,4,4,56.7607,56.79,1.1824
CN(C)C=O,-1.01,,,,,73.05,0,1,1,19.751,20.31,-0.2956
NC(=O)Nc1ccccc1,0.83,,,,,136.06,2,1,1,39.6481,55.12,1.1772
CCN(CC)C(=O)C1CN2CCc3cc(OC)c(OC)cc3C2CC1OC(C)=O,0.69,,,,,404.23,0,6,6,109.153,68.31,2.423
CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O,2.75,0.1744,25.92,65.948256,,286.19,0,2,0,81.717,34.14,4.0874
OCCc1ccccc1,1.36,,,,,122.07,1,1,2,37.2318,20.23,1.2214
CN(C)c1ccc(N=Nc2ccccc2)cc1,4.58,,,,,225.13,0,3,3,71.387,27.96,4.168
Nc1ccc(N=Nc2ccccc2)cc1,3.41,0.0171,15.7,39.94551,,197.1,1,3,2,61.4724,50.74,3.6842
NC(N)=NCCN1CCCCCCC1.O=S(=O)(O)O.O=S(=O)(O)O,1.18,,,,,394.12,6,6,3,88.5566,216.84,-0.7797
CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC,2.92,,,,,302.17,0,6,11,76.522,78.9,2.3849
CCOc1cc(NC(C)=O)ccc1C(=O)OC,1.93,,,,,237.1,1,4,4,63.2542,64.63,1.8303
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,-1.85,0.432,0,,,454.17,5,10,9,118.2616,210.54,0.2684
Cc1c(C)c2c(c(C)c1O)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2,9.41,,,,,430.38,1,2,12,134.3908,29.46,8.84026
CCCCCCCCCCCCCCCC(=O)O,7.17,,,,,256.24,1,1,14,77.9478,37.3,5.5523
CC(=O)NCCCCCC(=O)O,-0.21,,,,,173.11,2,2,6,44.7875,66.4,0.7675
C=CCN=C=S,1.14,,,,,99.01,0,2,2,30.09,12.36,1.2752
NCCCC(=O)O,-3.17,,,,,103.06,2,2,3,25.9242,63.32,-0.1901
NC1=NC(=O)CC(=O)N1,-0.960145,,,,,127.04,2,3,0,29.3891,84.55,-1.6524
NC1=NC(N)=NC(=O)C1,-0.58,,,,,126.05,2,4,0,32.8688,93.83,-1.4114
Nc1nc(Cl)cc(Cl)n1,0.93,,,,,162.97,1,3,0,36.4644,51.8,1.3656
CC1=NC(=S)NC(=O)C1,-0.53,,0,,,142.02,1,2,0,38.4667,41.46,0.2521
CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,1.47,,17.38,44.219934,,360.19,2,5,2,94.1426,91.67,1.9898
CC12C=CC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,1.47,0.4818,0,,,358.18,2,5,2,94.0486,91.67,1.7658
CC(S)C(=O)NCC(=O)O,-1.38,0.45,,,,163.03,3,3,3,39.0935,66.4,-0.4945
O=C(CCNNC(=O)c1ccncc1)NCc1ccccc1,0.87,,,,,298.14,3,4,7,82.6116,83.12,1.0225
CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,4.75,,76.01,193.392243,,338.21,0,5,13,92.762,46.15,3.7177
CCC1(CC)C(=O)NC(=O)N(C)C1=O,1.15,,,,,198.1,1,3,2,49.3237,66.48,0.501
COC12C(COC(N)=O)C3=C(C(=O)C(C)=C(N)C3=O)N1CC1NC12,-0.4,,,,,334.13,3,8,3,80.1105,146.89,-1.6512
CCC1(c2ccccc2)C(=O)NC(=O)NC1=O,1.47,0.49,0,,,232.08,2,3,2,60.0924,75.27,0.7004
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(=O)CC21C,2.1,,,,,402.2,1,6,3,103.6898,97.74,2.5606
CC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC21C,2.19,,,,,404.22,2,6,3,104.6896,100.9,2.3524
CNC(=O)Oc1c(C(C)(C)C)cc(C)cc1C(C)(C)C,4.22,,,,,277.2,1,2,1,83.6627,38.33,4.30822
Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl,1.9,0.23,0,,,239.93,2,3,1,50.6387,76.21,2.3222
[H]C([H])([H])C(c1cc(-c2ccc[nH]c2=O)cc(C=Cc2ccc(NS(C)(=O)=O)cc2)c1OC)(C([H])([H])[H])C([H])([H])[H],4.89,,2,5.0886,,452.18,2,4,6,131.5872,88.26,4.8899
[H]C([H])([H])N(C(=O)c1c(C)cccc1F)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1,5.27,0.011,,,,489.25,1,5,6,140.0322,70.47,5.26962
[H]C([H])([H])N(C(=O)c1c(Cl)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1,6.13,0.004,,,,525.17,1,5,6,145.3572,70.47,6.1289
[H]C([H])([H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F,6.12,0.003,,,,514.05,1,3,6,121.0994,72.63,6.1161
[H]C([H])([H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)nn2C(C)C)cc1OCC(F)(F)F,5.24,0.059,,,,512.12,1,5,7,122.2594,90.45,5.2401
[H]C([H])([H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1-c1ccccc1,6.83,0.004,,,,504.17,1,4,6,141.9312,67.23,6.8255
[H]C([H])([H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1,5.61,0.014,,,,509.2,1,5,6,140.3052,70.47,5.6146
[H]C([H])([H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CCCC1,5.76,0.017,,,,497.2,1,5,6,137.9422,70.47,5.7587
[H]C([H])([H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CCCCC1,6.15,0.004,,,,511.22,1,5,6,142.5592,70.47,6.1488
[H]C([H])([H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C(C)C)cc1OCC(C)C,6.19,0.003,,,,500.2,1,5,8,136.8282,76.46,6.1933
[H]C([H])([H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C2CCC2)cc1N1CC2CC2C1,5.76,0.003,,,,521.2,1,5,6,142.8082,70.47,5.7587
[H]C([H])([H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2C2CCCC2)cc1N1CC2CC2C1,6.15,0.002,,,,535.22,1,5,6,147.4252,70.47,6.1488
[H]C([H])([H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(NC(C)=O)nn2CC2CC2)cc1N1CC2CC2C1,5.44,0.005,,,,521.2,1,5,7,142.6442,70.47,5.4437
[H]C([H])([H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cnn(C)c2C(C)C)cc1OCC(F)(F)F,6.22,0.009,,,,483.13,0,4,6,118.4265,47.36,6.2207
[H]C([H])([H])N(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(NC(C)=O)nn2C(C)C)cc1N1CC2CC2C1,5.01,0.056,,,,510.19,1,6,6,138.1002,83.36,5.0096
[H]C([H])([H])Oc1ccc(-c2c(-c3ccnc(NC(C)=O)c3)[nH]c3cccnc23)nc1,3.65,0.24,,,,359.14,2,5,4,103.4114,92.79,3.6539
[H]C([H])([H])ON=C1C=C(C#Cc2cccc(C)n2)CCC1,2.85,0.044,,,,240.13,0,3,1,72.23,34.48,2.85422
[H]C([H])(O)C1(C([H])([H])OC2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(C#N)cn2)CC1,4.62,0.086,,,,535.17,2,6,8,137.4071,106.68,4.61938
[H]C([H])(O)C1(C([H])([H])OC2(c3ccc(Cl)cc3)c3c(F)cc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cn2)CC1,5.4,0.008,,,,544.13,2,5,8,137.7021,82.89,5.4011
[H]C([H])(O)C1(C([H])([H])OC2(c3ccc(Cl)cc3)c3ccc(C(C)(C)O)cc3C(=O)N2Cc2ccc(Cl)cc2)CC1,5.87,0.003,,,,525.15,2,4,8,139.9491,70,5.867
[H]C([H])(Oc1cc(F)cc(F)c1C([H])([H])C([H])([H])[H])C(=O)N(Cc1nnc(N)o1)Cc1ccc(S(N)(=O)=O)cc1F,1.89,0.06,,,,499.11,2,8,9,111.9686,154.64,1.8867
[H]C(c1nc[nH]c1C(C)(C)C)=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O,0.74,0.021,,,,336.16,3,3,2,97.7971,94.4,0.7414
[N-]=[N+]=NC1C(CF)OC(n2cnc3c(N)nc(OC4CCCC4)nc32)C1O,1.64,0.19,,,,378.16,2,9,5,91.4452,157.07,1.6366
[O-][S+](Cc1ccccc1)c1ccccc1O,2.7,0.12,,,,232.06,1,2,3,64.6612,43.29,2.7
C#Cc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1,4.92,0.036,,,,396.08,1,5,4,96.7687,76.83,4.9191
C#Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1,4.24,0.004,,,,392.12,1,4,4,117.6043,72.19,4.2356
C#Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2cccc(S(N)(=O)=O)c2)cc1,3.18,0.018,,,,427.1,1,5,4,122.0182,95.05,3.1848
C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,,,3.55,9.032265,,391.15,1,7,2,109.8257,74.73,3.1591
C#Cc1cnc2nc(O)n(C(CC)CC)c2n1,1.87,0.019,,,,230.12,1,5,3,64.5418,63.83,1.8743
C#CCC(C(=O)NC(C=CC(=O)OCC)CC1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O,,0.87,38.02,96.734286,,523.21,3,9,11,135.8196,161.63,1.09172
C#CCC(C(O)=NC(C=CC(=O)OCC)CC1CCN=C1O)n1cccc(NC(=O)c2cc(C)on2)c1=O,1.09,0.66,,,,523.21,3,9,11,139.6618,168.61,2.77232
C#CCCCC(=O)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,4.97,0.0007,,,,300.21,1,2,4,92.5213,37.3,4.9734
C#CCN(C)C(CF)Cc1ccccc1,2.13,0.168,,,,205.13,0,1,5,61.372,3.24,2.1322
C#CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)ccc2c1,3.15,0.01,,,,362.17,2,5,4,107.4233,96.16,3.1514
C#CCOC1CN(c2ncc(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,2.81,0.03,,,,456.04,3,6,6,111.2802,107.55,2.81172
C(#Cc1cccc(CN2CCOCC2)c1)CCN1CCCCC1,2.75,0.55,,,,312.22,0,3,4,94.324,15.71,2.7463
C(#Cc1ncn2c1COc1ccccc1-2)c1ccccc1,3.16,0.003,,,,272.09,0,3,0,80.318,27.05,3.1645
C[N+](C)([O-])CCC=C1c2ccccc2CCc2ccccc21,4.18,0.2,,,,293.18,0,1,3,92.3304,23.06,4.1812
C[N+]1(C)C2CC(OC(=O)C(O)(c3cccs3)c3cccs3)CC1C1OC12.O.[Br-],2.35,0.52,,,,489.03,1,6,4,102.71,90.56,-1.475
C[N+]1(C)CCC(OC(=O)C2(c3ccccc3)CCCCCC2)CC1,4.06,0.27,,,,330.24,0,2,3,96.7784,26.3,4.0606
C[N+]12CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)(CC1)CC2,7.77,0.0113,,,,516.21,1,1,4,143.0957,37.3,7.7727
C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2,4,0.27,,,,330.24,0,2,3,95.3644,26.3,3.9953
C[S+]([O-])CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,2.95,0.9889,,,,435.05,2,4,5,113.8723,88.26,2.949
C[Si]1(C)CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)CC1,,0.0001,,,,443.1,0,3,3,122.0195,38.13,6.0103
C[Si]1(C)CCN(Cc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)CC1,,0.0007,,,,429.12,0,3,4,121.393,21.06,6.3701
C[Si]1(C)CCN(Cc2nn(-c3ccc(Cl)cc3Cl)c(-c3ccc(Cl)cc3)c2CO)CC1,,0.0004,,,,493.09,1,4,5,132.3258,41.29,6.5158
C[Si]1(C)CCN(NCc2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)n2)CC1,,0.0069,,,,444.13,1,4,5,124.5287,33.09,5.8747
C=C(C)C1CCC(C)=CC1c1c(O)cc(CCCCC)cc1O,5.85,0.1,,,,314.22,2,2,6,97.0366,40.46,5.8465
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)Cc6sc(N)nc6C(C)(C)C5CCC43C)C12,7.48,0.042,,,,510.33,2,4,2,146.8462,76.21,7.4812
C=C(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(OC(=O)CC(C)(C)C(=O)O)C(C)(C)C5CCC43C)C12,8.14,0.977,,,,584.41,2,4,6,162.5186,100.9,8.1413
C=C(C=Cc1ccc([N+](=O)[O-])cc1)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,8.69,0.6812,,,,589.38,2,4,5,169.068,100.67,8.6912
C=C(C=Cc1cccc(Cl)c1)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)CCC(O)C(C)(C)C5CCC43C)C12,9.44,0.7897,,,,578.35,2,2,4,167.4236,57.53,9.4364
C=C(F)C(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N,4.73,0.017,,,,603.25,0,8,7,165.083,88.83,4.73298
C=C(F)COc1ccc(Cl)cc1C1CC1CN.Cl,3.26,0.32,,,,291.06,1,2,5,74.3454,35.25,3.686
C=C1COC2(CN(c3ncc(C(=O)O)s3)CCC2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1,3.09,0.006,,,,486.05,3,7,4,116.4822,116.78,3.09262
C=CC(=O)N1CC(NC(=O)Cn2c(C3CC3)c(C(=O)N3CCc4c(cccc4OC)C3)c3cc(Cl)cc(C)c32)C1,4.2,0.04,,,,560.22,1,5,7,153.8062,83.88,4.20062
C=CC(=O)N1CC2CC1CN2c1ccc(C(N)=O)c(Oc2ccc(Oc3ccccc3)cc2)n1,3.74,0.0046,,,,456.18,1,6,7,127.2359,97.99,3.7406
C=CC(=O)N1CCCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c32)C1,3.51,0.025,,,,456.19,2,7,5,129.5611,119.13,3.5106
C=CC(=O)N1CCCC(n2nc(-c3cn(-c4ccc(C(C)=O)cc4)nn3)c3c(N)ncnc32)C1,2.21,0.04,,,,457.2,1,10,5,125.1409,137.71,2.2083
C=CC(=O)N1CCN(c2nc(OCC3CCCN3C)nc3c2CCN(c2cccc4ccccc24)C3)CC1CC#N,3.78,0.05,,,,551.3,0,8,7,160.022,88.83,3.78238
C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.38,0.089,10,25.443,,524.26,2,9,10,155.5874,111.34,4.38148
C=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.82,0.075,5.6,14.24808,,513.29,2,8,10,155.6094,87.55,4.81822
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,5.15,0.036,,,,519.21,3,7,10,151.2621,98.41,5.1528
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,5.16,0.023,10,25.443,,533.23,2,8,10,155.8824,87.55,5.1632
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.32,0.032,14,35.6202,,520.21,2,9,10,148.1554,99.92,4.3192
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1,4.07,0.025,5.2,13.23036,,518.19,2,9,8,146.0194,99.92,4.0716
C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCC(N(C)C)C1,4.46,0.027,,,,532.21,2,9,8,150.6364,99.92,4.4617
C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.5,0.075,,,,485.25,3,7,10,146.2521,98.41,4.4994
C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.51,1.2645,3.4,8.65062,,499.27,2,8,10,150.8724,87.55,4.5098
C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCNC,4.17,0.039,,,,485.25,3,8,10,146.2451,96.34,4.1676
C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C34CC5CC(CC(C5)C3)C4)CC2)cc1,2.86,0.02,,,,457.2,1,4,5,121.2125,86.79,2.8604
C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cc1,1.05,0.11,,,,363.13,1,4,5,93.3315,86.79,1.054
C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CC3)CC2)cn1,0.45,0.96,,,,364.12,1,5,5,91.1265,99.68,0.449
C=CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)C3CCCC3)CC2)cc1,1.83,0.07,,,,391.16,1,4,5,102.5655,86.79,1.8342
C=CC(=O)Nc1ccc(S(=O)(=O)N2CCNCC2)cc1,0.41,0.04,,,,295.1,2,4,4,76.8972,78.51,0.405
C=CC(=O)Nc1ccc2ncnc(Nc3cccc(C)c3)c2c1,,,15.49,39.411207,,304.13,2,4,4,92.8264,66.91,3.80632
C=CC(=O)Nc1cccc(-n2c(=O)cc(C)c3cnc(Nc4ccc(OCCN(C)C)cc4OC)nc32)c1,3.91,0.54,,,,514.23,2,9,10,149.0244,110.61,3.90622
C=CC(=O)Nc1cccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1,2.45,0.02,,,,429.14,1,5,6,112.2275,96.02,2.4542
C=CC(=O)NC1CCN(c2ccc(C(N)=O)c(Nc3ccc(N4CC(C)OC(C)C4)cc3)n2)C1,2.42,0.03,,,,464.25,3,7,7,133.6593,112.82,2.4186
C=CC(=O)NC1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C)c3n2)CC1F,0.68,0.27,,,,415.19,2,10,6,108.5834,115.02,0.6779
C=CC(=O)NC1COCC1Nc1ncc(OCc2c(F)c(OC)cc(OC)c2F)cn1,1.83,0.354,,,,436.16,2,8,9,106.1834,103.83,1.8325
C=CC(=O)NCc1coc(-c2c(N)ncnc2Nc2ccc(Oc3cc(C(F)(F)F)nn3C)c(Cl)c2)n1,4.46,,,,,534.11,3,10,8,127.0038,146.01,4.4576
C=CC(O)=Nc1cccc(S(=O)(=O)N2CCN(C(=O)OCc3ccccc3)CC2)c1,2.45,0.02,,,,429.14,1,5,6,113.3216,99.51,3.1037
C=CC1CC1(N=C(O)C1CC2CN1C(=O)C(C(C)C)NC(C(F)(F)F)CCCCCCc1cccc3c1CN(C3)C(=O)O2)C(O)=NS(=O)(=O)C1CC1,3.83,0.019,,,,751.32,3,7,7,187.5741,161.2,5.5099
C=CC1CC1(N=C(O)C1CC2CN1C(=O)C(C(C)C)NC(C)CCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(O)=NS(=O)(=O)C1CC1,,0.106,,,,711.37,3,7,7,191.8101,161.2,5.3576
C=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)C)NC(C(F)(F)F)CCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,3.83,0.019,,,,751.32,3,8,7,183.7319,154.22,3.8293
C=CC1CC1(NC(=O)C1CC2CN1C(=O)C(C(C)C)NC(C)CCCCCCCc1cccc3c1CN(C3)C(=O)O2)C(=O)NS(=O)(=O)C1CC1,3.68,0.106,,,,711.37,3,8,7,187.9679,154.22,3.677
C=CCc1c(C)nc2c(-c3ccccc3)cnn2c1NCc1ccccn1,4.44,0.001,,,,355.18,1,5,6,108.6247,55.11,4.44032
C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(C)(O)CC2,2.81,0.47,,,,512.26,2,10,6,148.4435,104.34,2.8123
C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1ccc2c(n1)C(O)(CC)CC2,3.2,0.34,,,,526.28,2,10,7,153.0605,104.34,3.2024
C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1,2.89,0.361,,,,500.26,2,10,7,145.7965,104.34,2.886
C=CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1,3.87,0.03,,,,397.16,2,6,7,113.7844,88.91,3.8736
C=CCOC1(C)CC(C)NC(=O)C(C)C(O)C(C)(O)C(CC)OC(=O)C(C)C(OC(=O)CCNCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)C(C)C1OC1OC(C)CC(N(C)C)C1O,,0.51,,,,1005.51,7,17,17,262.6808,256.68,4.0143
C=CCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,,,83.18,211.634874,,505.22,1,8,8,142.5327,93.48,3.1321
C=CCOc1ccc(Cl)cc1C1CC1CN.O=C(O)C(F)(F)F,2.97,0.25,,,,351.08,2,3,5,80.7372,72.55,3.6003
c1cc(-c2ccc3ncnc(Nc4cccnn4)c3c2)cc(N2CCOCC2)c1,3.67,0.017,,,,384.17,1,7,4,113.3207,76.06,3.667
c1cc(-c2ccc3ncnc(Nc4ccncc4)c3c2)cc(N2CCOCC2)c1,4.27,0.012,,,,383.17,1,6,4,115.5257,63.17,4.272
c1cc(-c2ccc3ncnc(Nc4ccncn4)c3c2)cc(N2CCOCC2)c1,3.67,0.023,,,,384.17,1,7,4,113.3207,76.06,3.667
c1cc(-c2ccc3ncnc(Nc4ccnnc4)c3c2)cc(N2CCOCC2)c1,3.67,0.01,,,,384.17,1,7,4,113.3207,76.06,3.667
c1cc(-c2ccc3ncnc(Nc4cnccn4)c3c2)cc(N2CCOCC2)c1,3.67,0.032,,,,384.17,1,7,4,113.3207,76.06,3.667
c1cc(-c2ccc3ncnc(Nc4cncnc4)c3c2)cc(N2CCOCC2)c1,3.67,0.019,,,,384.17,1,7,4,113.3207,76.06,3.667
c1cc(-c2ccc3ncnc(Nc4ncco4)c3c2)cc(N2CCOCC2)c1,3.87,0.01,,,,373.15,1,7,4,107.7917,76.31,3.865
c1cc(Nc2ncnc3ccc(-c4ccnc(N5CCOCC5)n4)cc23)ccn1,3.06,0.03,,,,385.17,1,8,4,111.1157,88.95,3.062
c1cc(Nc2ncnc3ccc(-c4nccc(N5CCOCC5)n4)cc23)ccn1,3.06,0.03,,,,385.17,1,8,4,111.1157,88.95,3.062
c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1,3.93,0.46,,,,316.25,0,3,7,95.973,15.71,3.9273
c1cc2c3c(c1)C1(CCC1)CN3CCNC2,2.03,0.209,,,,214.15,1,2,0,65.8907,15.27,2.0315
c1ccc(-c2cnn3ncccc23)cc1,2.4,0.09,,,,195.08,0,3,1,58.423,30.19,2.3963
c1ccc(-c2cnn3ncccc23)nc1,1.79,0.39,,,,196.07,0,4,1,56.218,43.08,1.7913
c1ccc(CCC2CN(Cc3nc4ccccc4[nH]3)CCO2)cc1,3.4,0.061,,,,321.18,1,3,5,95.8737,41.15,3.3965
c1ccc(CCc2nnn[nH]2)cc1,0.98,0.0112,,,,174.09,1,3,3,48.0277,54.46,0.9849
c1ccc(CNC2CCCn3nc(COc4ccccc4)cc32)cc1,4.09,0.0002,,,,333.18,1,4,6,98.2577,39.08,4.0868
c1ccc(-n2cnc3cc(-c4ccc(OCCN5CCCCC5)cc4)ccc32)cc1,5.56,0.006,,,,397.22,0,4,6,122.292,30.29,5.5572
c1ccc(-n2cnc3cc(-c4ccc(OCCN5CCCCC5)cc4)cnc32)cc1,4.95,0.026,,,,398.21,0,5,6,120.087,43.18,4.9522
c1ccc(Nc2nc(-c3cn[nH]c3)cs2)nc1,2.67,0.035,,,,243.06,2,5,3,67.2154,66.49,2.6718
c1ccc(Nc2nc3c(s2)CCc2n[nH]cc2-3)nc1,2.77,0.008,,,,269.07,2,5,2,74.6234,66.49,2.7704
c1ccc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1,3.16,0.006,,,,283.09,2,5,2,79.2404,66.49,3.1605
c1ccc(Nc2nccc(-c3cnn4ccccc34)n2)cc1,3.53,0.01,,,,287.12,1,5,3,85.9427,55.11,3.5349
c1ccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)cc1,2.77,0.02,,,,373.17,1,8,4,106.7697,80.47,2.7665
c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1,2.93,0.04,,,,288.11,1,6,3,83.7377,68,2.9299
c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)nc1,2.32,0.07,,,,289.11,1,7,3,81.5327,80.89,2.3249
c1ccc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)nc1,4.27,0.01,,,,383.17,1,6,4,115.5257,63.17,4.272
c1ccc(OCC2CN(Cc3ccc4[nH]ccc4c3)CCO2)cc1,3.45,0.035,,,,322.17,1,3,5,95.2527,37.49,3.4477
c1ccc(OCC2CN(Cc3cn4ccccc4n3)CCO2)cc1,2.61,0.057,,,,323.16,0,5,5,92.146,39,2.6141
c1ccc2c(=Nc3cc(C4CC4)[nH]n3)nc(-c3ccncc3)[nH]c2c1,,0.01,,,,328.14,2,4,3,95.1104,82.61,3.4578
c1ccc2c(N=c3cc(C4CC4)[nH][nH]3)nc(=NC3CCCCC3)[nH]c2c1,4.72,0.01,,,,348.21,3,3,3,100.8711,84.98,3.5623
c1ccc2c(N=c3cc(C4CC4)[nH][nH]3)nc(=NCC3CC3)[nH]c2c1,3.8,0.01,,,,320.17,3,3,4,91.5891,84.98,2.6396
c1ccc2cc(NC3=NCC4(CN5CCC4CC5)O3)ncc2c1,2.5,0.2485,,,,308.16,1,5,1,90.6477,49.75,2.4973
c1ccc2oc(Oc3ccc(OCCN4CCCCC4)cc3)nc2c1,4.48,0.04,,,,338.16,0,5,6,96.311,47.73,4.4848
c1ccn2ncc(-c3ccnc(NC4CC4)n3)c2c1,2.37,0.09,,,,251.12,1,5,3,72.8627,55.11,2.3656
c1cn(-c2cc(NC3=NCC4(CN5CCC4CC5)O3)ncn2)cn1,0.92,0.87,,,,325.17,1,8,2,88.0587,80.46,0.9248
c1cnc(Nc2ccnc3cc(-c4cnc(N5CCCCCC5)nc4)ccc23)cn1,4.61,0.01,,,,397.2,1,7,4,118.7647,79.72,4.6058
c1cnc(Nc2nc3c(s2)CCc2n[nH]cc2-3)nc1,2.17,0.036,,,,270.07,2,6,2,72.4184,79.38,2.1654
c1cnc(Nc2nc3c(s2)CCCc2n[nH]cc2-3)nc1,2.56,0.031,,,,284.08,2,6,2,77.0354,79.38,2.5555
c1cnc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)nc1,3.67,0.062,,,,384.17,1,7,4,113.3207,76.06,3.667
c1cnc(Nc2ncnc3ccc(-c4ccnc(N5CCOCC5)n4)cc23)nc1,2.46,0.12,,,,386.16,1,9,4,108.9107,101.84,2.457
c1cnc(Nc2ncnc3ccc(-c4nccc(N5CCOCC5)n4)cc23)nc1,2.46,0.14,,,,386.16,1,9,4,108.9107,101.84,2.457
c1cnc(OCC2CC(c3ccc(CN4CCCC4)cc3)C2)nc1,3.65,0.44,,,,323.2,0,4,6,93.945,38.25,3.645
c1cnc2c(Nc3ccc4c(C5CC5)n[nH]c4c3)n[nH]c2c1,3.46,0.031,,,,290.13,3,4,3,85.2401,82.28,3.4552
c1cnc2c(Nc3ccc4c(C5CC5)nsc4c3)n[nH]c2c1,4.19,0.009,,,,307.09,2,5,3,88.7664,66.49,4.1886
c1cnc2c(Nc3ccc4c(C5CC5)nsc4c3)n[nH]c2n1,3.58,0.012,,,,308.08,2,6,3,86.5614,79.38,3.5836
c1cnc2c(Nc3ccc4c(C5CCC5)noc4c3)n[nH]c2c1,4.11,0.026,,,,305.13,2,5,3,87.7724,79.63,4.1102
c1cnc2c(Nc3ccc4c(C5CCCC5)noc4c3)n[nH]c2c1,4.5,0.01,,,,319.14,2,5,3,92.3894,79.63,4.5003
c1cnc2c(Nc3ccc4c(C5CCCC5)noc4c3)n[nH]c2n1,3.9,0.013,,,,320.14,2,6,3,90.1844,92.52,3.8953
c1cnc2c(Nc3ccc4c(-n5cccn5)nccc4c3)n[nH]c2c1,3.44,0.0009,,,,327.12,2,6,3,96.0364,84.31,3.4354
c1cnc2c(Nc3ccc4cnccc4c3)n[nH]c2c1,3.25,0.00092,,,,261.1,2,4,2,78.9144,66.49,3.2497
c1cncc(Nc2nccc(-c3c(C4CC4)nn4nc(N5CCOCC5)ccc34)n2)c1,3.04,0.01,,,,414.19,1,9,5,116.5397,93.36,3.0389
c1cncc(Nc2nccc(-c3c(C4CC4)nn4ncccc34)n2)c1,3.2,0.02,,,,329.14,1,7,4,93.5077,80.89,3.2023
c1cncc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)c1,2.16,0.06,,,,374.16,1,9,4,104.5647,93.36,2.1615
c1cncc(Nc2nccc(-c3cnn4ncccc34)n2)c1,2.32,0.11,,,,289.11,1,7,3,81.5327,80.89,2.3249
c1cncc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)c1,4.27,0.008,,,,383.17,1,6,4,115.5257,63.17,4.272
c1cnn2ncc(-c3ccnc(NC4CCCCC4)n3)c2c1,2.93,0.03,,,,294.16,1,6,3,84.5087,68,2.9309
c1cnn2ncc(-c3ccnc(Nc4ccncc4)n3)c2c1,2.32,0.59,,,,289.11,1,7,3,81.5327,80.89,2.3249
c1cnn2ncc(-c3ccnc(Nc4ccnnc4)n3)c2c1,1.72,0.56,,,,290.1,1,8,3,79.3277,93.78,1.7199
c1cnn2ncc(-c3ccnc(Nc4cncnc4)n3)c2c1,1.72,0.16,,,,290.1,1,8,3,79.3277,93.78,1.7199
c1cnn2ncc(-c3ccnc(NCCCN4CCOCC4)n3)c2c1,1.32,0.6,,,,339.18,1,8,6,94.3787,80.47,1.3205
c1cnn2ncc(-c3ccncc3)c2c1,1.79,0.14,,,,196.07,0,4,1,56.218,43.08,1.7913
c1coc(CNc2ccnc3[nH]cnc23)c1,2.16,0.871,,,,214.09,2,4,3,59.9234,66.74,2.163
c1coc(CNc2ccnc3ccnn23)c1,1.93,0.871,,,,214.09,1,5,3,59.0217,55.36,1.9344
c1coc(CNc2nccc3[nH]cnc23)c1,2.16,0.871,,,,214.09,2,4,3,59.9234,66.74,2.163
c1coc(CNc2ncnc3[nH]ccc23)c1,2.16,0.871,,,,214.09,2,4,3,59.9234,66.74,2.163
c1coc(CNc2ncnc3[nH]nnc23)c1,0.95,0.871,,,,216.08,2,6,3,55.5134,92.52,0.953
c1coc(CNc2ncnc3cc[nH]c23)c1,2.16,0.871,,,,214.09,2,4,3,59.9234,66.74,2.163
c1coc(CNc2ncnc3ccsc23)c1,2.9,0.871,,,,231.05,1,5,3,63.4497,50.95,2.8964
c1coc(CNc2ncnc3cn[nH]c23)c1,1.56,0.871,,,,215.08,2,5,3,57.7184,79.63,1.558
c1coc(CNc2ncnc3occc23)c1,2.43,0.871,,,,215.07,1,5,3,57.8387,64.09,2.4279
c1coc(CNc2ncnc3sccc23)c1,2.9,0.871,,,,231.05,1,5,3,63.4497,50.95,2.8964
c1nc(NC2CCC(N3CCOCC3)CC2)c2c(C3CCOCC3)c[nH]c2n1,2.91,0.76,,,,385.25,2,6,4,108.7414,75.3,2.9072
CB1C=Cc2c(cccc2OCC(O)CN(C)C)N1,,0.367,,,,260.17,2,4,5,80.7725,44.73,1.5871
CB1C=Cc2cccc(OCC(O)CN(C)C)c2N1,,0.179,,,,260.17,2,4,5,80.7725,44.73,1.5871
CC#CC(=O)NC1CCCN(c2c(F)cc(C(N)=O)c3[nH]c(C)c(C)c23)C1,2.13,0.012,,,,370.18,3,3,3,103.0763,91.22,2.13104
CC#CC(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1,,,15.49,39.411207,,438.14,1,2,7,116.0978,46.53,6.533
CC#Cc1cncc(-c2cc(Cl)c(C3(C)CC(=O)N(C)C(=N)N3)s2)c1,3.44,0.04,2.7,6.86961,,372.08,2,4,2,100.7134,69.08,3.43657
CC#CCn1c(N2CCCC(N)C2)nc2c1c(=O)n(CCCN1CCN(c3nc(-c4ccccc4)no3)CC1)c(=O)n2C.Cl,1.11,0.028,,,,622.29,1,13,8,172.3584,136.48,1.5316
CC#CCOc1ccc(C(=O)NC(C(=O)NO)C(C)(C)N)cc1,0.43,0.193,,,,319.15,4,5,6,84.8368,113.68,0.4298
CC(=O)C1=NN(c2cc(C)ccc2F)CC1(CCCN(C)C)c1ccccc1,4.18,0.04,,,,381.22,0,4,7,112.507,35.91,4.17892
CC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,4.94,0.003,,,,303.01,0,4,3,81.1505,39.19,4.9446
CC(=O)c1sc(NC(O)=NC2CCCCC2CN2CCCC(Cc3ccc(F)cc3)C2)nc1C,,0.031,,,,486.25,2,5,7,135.556,77.82,5.63262
CC(=O)CCC1C(=O)NC(C(C)C)C(=O)NC(Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)OC(C(C)=CC=CC(=O)N2CCCCO2)CC=CC=CC(O)C(C)C1O,2.88,0.28,,,,849.45,6,12,9,225.5365,224.14,2.8836
CC(=O)CCCCCC(N=C(O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1,5.27,0.04,,,,460.28,2,4,10,138.3215,81.58,6.1088
CC(=O)CCCCCC(NC(=O)C1CCN(C)CC1)c1ncc(-c2ccc3ccccc3c2)[nH]1,5.27,0.04,,,,460.28,2,4,10,136.4004,78.09,5.2685
CC(=O)N(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12,2.39,0.044,,,,368.13,2,5,4,97.857,95.42,2.3872
CC(=O)N(C)Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1,3.4,0.094,,,,451.14,1,6,4,122.6519,101.65,3.3967
CC(=O)N(C)CCc1cc(Br)c(OCCCNc2ncn(C)c3ncnc2-3)c(Br)c1,3.74,0.0735,,,,538.03,1,7,9,122.8787,85.17,3.7417
CC(=O)N(C)CCN(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12,2.32,0.017,,,,425.19,2,6,7,115.354,98.66,2.319
CC(=O)N(Cc1ccsc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1,4.43,0.55,,,,476.2,1,5,8,130.2712,65.54,4.43484
CC(=O)N(O)CCc1ccccc1,1.47,0.37,,,,179.09,1,2,3,49.3195,40.54,1.4668
CC(=O)N1C2C=C(CN3C4CCC3CC(N=c3ccc5cc(C(F)(F)F)ccc5[nH]3)C4)CC1CCC2,5.76,0.016,,,,498.26,1,3,3,132.0487,51.7,5.1825
CC(=O)N1C2C=C(CN3C4CCC3CC(N=c3ccc5cc(OC(F)(F)F)ccc5[nH]3)C4)CC1CCC2,5.64,0.058,,,,514.26,1,4,4,133.7297,60.93,5.0623
CC(=O)N1C2C=C(CN3C4CCC3CC(N=c3ccc5ccc(OC(C)C)cc5[nH]3)C4)CC1CCC2,5.53,0.033,,,,488.32,1,4,5,142.8107,60.93,4.9509
CC(=O)N1C2C=C(CN3C4CCC3CC(NC(=O)Nc3cc(F)cc(C(F)(F)F)c3)C4)CC1CCC2,5.06,0.07,,,,508.25,2,3,4,126.7414,64.68,5.0611
CC(=O)N1C2C=C(CN3C4CCC3CC(Nc3ccc5c(F)cc(OC(C)C)cc5n3)C4)CC1CCC2,5.67,0.018,,,,506.31,1,5,6,144.2727,57.7,5.6681
CC(=O)N1C2C=C(CN3C4CCC3CC(Nc3ccc5cc(C(F)(F)F)ccc5n3)C4)CC1CCC2,5.76,0.016,,,,498.26,1,4,4,133.5527,48.47,5.7606
CC(=O)N1C2C=C(CN3C4CCC3CC(Nc3ccc5cc(OC(F)(F)F)ccc5n3)C4)CC1CCC2,5.64,0.058,,,,514.26,1,5,5,135.2337,57.7,5.6404
CC(=O)N1C2C=C(CN3C4CCC3CC(Nc3ccc5ccc(C(F)(F)F)cc5n3)C4)CC1CCC2,5.76,0.016,,,,498.26,1,4,4,133.5527,48.47,5.7606
CC(=O)N1C2C=C(CN3C4CCC3CC(Nc3ccc5ccc(OC(C)C)cc5n3)C4)CC1CCC2,5.53,0.033,,,,488.32,1,5,6,144.3147,57.7,5.529
CC(=O)N1C2C=C(CN3CCC(N(C)c4nc5ccccc5s4)CC3)CC1CCC2,4.3,0.003,,,,424.23,0,5,4,124.132,39.68,4.2966
CC(=O)N1C2C=C(CN3CCC(N=c4ccc5ccc(C(F)(F)F)cc5[nH]4)CC3)CC1CCC2,5.23,0.027,,,,472.24,1,3,3,124.9727,51.7,4.6515
CC(=O)N1C2C=C(CN3CCC(NC(=O)Nc4cc(F)cc(C(F)(F)F)c4)CC3)CC1CCC2,4.53,0.013,,,,482.23,2,3,4,119.6654,64.68,4.5301
CC(=O)N1C2C=C(CN3CCC(Nc4ccc5c(C(F)(F)F)cc(C(F)(F)F)nc5n4)CC3)CC1CCC2,5.64,0.045,,,,541.23,1,5,4,129.2737,61.36,5.6434
CC(=O)N1C2C=C(CN3CCC(Nc4ccc5cc(C(F)(F)F)ccc5n4)CC3)CC1CCC2,5.23,0.046,,,,472.24,1,4,4,126.4767,48.47,5.2296
CC(=O)N1C2C=C(CN3CCC(Nc4ccc5cc(Cl)ccc5n4)CC3)CC1CCC2,4.86,0.044,,,,438.22,1,4,4,126.4847,48.47,4.8642
CC(=O)N1C2C=C(CN3CCC(Nc4ccc5cc(OC(F)(F)F)ccc5n4)CC3)CC1CCC2,5.11,0.045,,,,488.24,1,5,5,128.1577,57.7,5.1094
CC(=O)N1C2C=C(CN3CCC(Nc4ccc5ccc(C(F)(F)F)cc5n4)CC3)CC1CCC2,5.23,0.027,,,,472.24,1,4,4,126.4767,48.47,5.2296
CC(=O)N1CC(F)CC1c1nc(C(=O)NCc2ccc(C)c(Cl)c2)c(O)c(=O)n1C,2.01,0.022,,,,436.13,2,6,4,108.143,104.53,2.00912
CC(=O)N1CC(F)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C,1.19,0.21,,,,406.15,2,6,4,98.354,104.53,1.1864
CC(=O)N1CC2CC(c3ccc(OCCOc4c(Cl)cc(C)cc4Cl)cc3)=C(C(=O)N(Cc3cccc(C)c3C)C3CC3)C(C1)N2,6.91,0.01,,,,661.25,1,5,10,182.6217,71.11,6.91386
CC(=O)N1Cc2cc(S(C)(=O)=O)ccc2C1C(=O)Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,3.44,0.16,,,,524.08,2,5,4,109.5953,103.78,3.4442
CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1,4.68,0.47,,,,552.29,1,4,9,155.9649,86.95,4.68362
CC(=O)N1CCC(c2nsc3cc(Nc4n[nH]c5cccnc45)ccc23)CC1,4.04,0.042,,,,392.14,2,6,3,111.0204,86.8,4.0371
CC(=O)N1CCC(CN2CCC(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1,4.57,0.05,,,,494.21,2,3,4,113.0404,64.68,4.5686
CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1,4.19,,8.9,22.64427,,464.18,1,8,4,126.7367,93.24,4.18504
CC(=O)N1CCC(NC(=O)NC23CC4CC(CC(C4)C2)C3)CC1,2.27,0.5,,,,319.23,2,2,2,87.8464,61.44,2.2653
CC(=O)N1CCC(Nc2ncc3cc(Oc4ccc(F)cc4F)c(=O)n(C)c3n2)CC1,2.82,0.967,,,,429.16,1,7,4,110.1097,89.35,2.8218
CC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)ncc34)nn2C2CCOCC2)C1,3.75,0.3,,,,456.23,0,7,3,129.051,78.07,3.7549
CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1,4.56,0.16,,,,510.26,0,7,4,135.04,68.42,4.5616
CC(=O)N1CCCC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1,1.4,0.07,,,,388.15,3,5,4,98.0657,115.39,1.4021
CC(=O)N1CCCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1,1.23,0.08,,,,374.14,3,5,4,93.4547,115.39,1.228
CC(=O)N1CCCc2ccc(NC(=O)c3ccccc3Br)cc21,4,0.01,,,,372.05,1,2,2,94.8852,49.41,4.0005
CC(=O)N1CCCCC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1,1.79,0.09,,,,402.17,3,5,4,102.6827,115.39,1.7922
CC(=O)N1CCCCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1,1.62,0.01,,,,388.15,3,5,4,98.0717,115.39,1.6181
CC(=O)N1CCCn2nc(CN(C)c3ccccc3)cc21,2.28,0.46,,,,284.16,0,4,3,83.42,41.37,2.2761
CC(=O)N1CCCn2nc(CN3CCOc4ccccc43)cc21,2.04,0.35,,,,312.16,0,5,2,87.858,50.6,2.0387
CC(=O)N1CCCn2nc(COc3ccccc3)cc21,2.22,0.26,,,,271.13,0,4,3,75.645,47.36,2.2187
CC(=O)N1CCCn2nc(COc3ccccc3F)cc21,2.36,0.17,,,,289.12,0,4,3,75.603,47.36,2.3578
CC(=O)N1CCN(C)C(C)(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1,0.56,0.11,,,,431.2,2,7,4,110.949,107.77,0.5641
CC(=O)N1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1,0.39,0.295,,,,417.18,2,7,4,106.338,107.77,0.39
CC(=O)N1CCN(C)CC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1,0.55,0.13,,,,417.18,3,6,4,106.3287,118.63,0.5537
CC(=O)N1CCN(C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1,0.38,0.1,,,,403.17,3,6,4,101.7177,118.63,0.3796
CC(=O)N1CCN(c2ccc(CN(C3CCC3)S(=O)(=O)Cc3ccccc3)cc2)CC1,3.24,0.06,,,,441.21,0,4,7,123.1568,60.93,3.2396
CC(=O)N1CCN(c2ccc(CN3C(C)CCC(c4ccccc4)S3(=O)=O)c(F)c2)CC1,3.55,0.05,,,,459.2,0,4,4,123.2088,60.93,3.5496
CC(=O)N1CCN(c2ccc(CN3CC(C)OCC(c4ccccc4)S3(=O)=O)c(F)c2)CC1,2.79,0.11,,,,475.19,0,5,4,124.7938,70.16,2.786
CC(=O)N1CCN(c2ccc(NC(=O)Cc3cnc(-c4ccnc(F)c4)c(C)c3)nc2)CC1,2.84,0.05,,,,448.2,1,6,5,123.2007,91.32,2.83582
CC(=O)N1CCN(C2CCC(Nc3ncnn4ccc(C(C)C)c34)CC2)CC1,2.74,0.24,,,,384.26,1,6,4,110.5697,65.77,2.7399
CC(=O)N1CCN(C2CCC(Nc3ncnn4ccc(C5CCOCC5)c34)CC2)CC1,2.51,0.48,1.2,3.05316,,426.27,1,7,4,119.2747,75,2.5105
CC(=O)N1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1,2.07,0.01,,,,423.17,2,6,4,113.24,98.66,2.073
CC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1,1.82,0.106,,,,342.13,1,7,4,91.8797,85.15,1.81748
CC(=O)N1CCN(CCCC2(c3ccccc3)CC(c3cc(F)ccc3F)=NN2C(C)=O)CC1,3.76,0.09,,,,468.23,0,4,6,126.08,56.22,3.7609
CC(=O)N1CCN(CCOc2ccc(C3(O)CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1,2.17,0.17,,,,533.24,1,9,6,131.7588,99.33,2.174
CC(=O)N1CCN(CCOc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1,5.21,0.0049,,,,583.21,0,8,6,168.03,75.46,5.2074
CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1,2.83,0.12,,,,519.26,0,8,5,130.357,79.09,2.8272
CC(=O)N1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1,3.07,0.027,12,30.5316,,517.24,0,8,6,130.603,79.1,3.07
CC(=O)NC(=O)NCc1ccccc1,1.03,0.77,,,,192.09,2,2,2,52.4944,58.2,1.0323
CC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(C(=O)NC(CC(N)=O)C(=O)N1CCCC1C(=O)NC(CC(C)C)C(=O)NC(CS)C(=O)NC(CC(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(=O)NCC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(C(=O)NC(CS)C(=O)O)C(C)O)C(C)C,,0.646,,,,2035.94,27,27,56,519.1805,741.72,-5.74513
CC(=O)Nc1cc(-c2[nH]c3cccnc3c2-c2cccc(C(F)F)n2)ccn1,4.58,0.09,,,,379.12,2,4,4,101.8164,83.56,4.5829
CC(=O)Nc1cc(-c2c(-c3ccc(F)cc3)nc([S+](C)[O-])n2C)ccn1,2.98,0.74675,,,,372.11,1,5,4,98.4691,82.87,2.984
CC(=O)Nc1cc(-c2ccc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CC4CC4C3)c2)n(C(C)C)n1,5.61,0.009,,,,509.2,1,5,6,140.3052,70.47,5.6146
CC(=O)Nc1cc(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)n(C(C)C)n1,5.54,0.076,,,,512.21,1,6,6,140.3542,83.36,5.5438
CC(=O)NC1CC(NC(C)(C)C)CCC1N1CCC(Nc2ncnc3cc(C(C)(C)C)nn23)C1=O,2.25,0.71,,,,484.33,3,8,5,135.1431,116.55,2.2485
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c(F)cc1C,3.32,0.13,,,,379.16,3,7,5,103.0701,107.14,3.3248
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c(F)cc1C1CC1,3.89,0.096,,,,405.17,3,7,6,110.3081,107.14,3.89378
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C,3.19,0.09,,,,361.17,3,7,5,103.1121,107.14,3.1857
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C(C)C,4,0.04,,,,389.2,3,7,6,112.4641,107.14,4.00068
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1C1CC1,3.75,0.02,,,,387.18,3,7,6,110.3501,107.14,3.75468
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1Cl,3.53,0.03,,,,381.11,3,7,5,103.3851,107.14,3.53068
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCCN(C)C,3.27,0.22,,,,461.27,3,9,10,134.8161,113.62,3.26518
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN,2.27,0.39,,,,419.22,4,9,8,120.6995,136.4,2.27218
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN(C)C,2.88,0.26,,,,447.25,3,9,9,130.1991,113.62,2.87508
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN1CC(F)(F)C1,3.26,0.02,,,,495.23,3,9,9,133.0321,113.62,3.26438
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N(C)CCN1CCOCC1,2.65,0.18,,,,489.26,3,10,9,138.9041,122.85,2.64568
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCC(N(C)C)C1,3.02,0.29,,,,459.25,3,9,7,132.6801,113.62,3.01758
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCCC(N(C)C)C1,3.41,0.11,,,,473.27,3,9,7,137.2971,113.62,3.40768
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1N1CCN(C)CC1,2.63,0.18,,,,445.23,3,9,6,128.0851,113.62,2.62908
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ccc1NCCCO,2.67,0.07,,,,420.2,5,9,9,118.5676,139.4,2.67158
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cnc1C,2.58,0.15,,,,362.16,3,8,5,100.9071,120.03,2.5807
CC(=O)Nc1cc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)ncc1C,2.58,0.12,,,,362.16,3,8,5,100.9071,120.03,2.5807
CC(=O)Nc1cc(Nc2cc(NC3CCC3)n3ncc(C#N)c3n2)c(F)cc1C,3.71,0.043,,,,393.17,3,7,5,107.6871,107.14,3.7149
CC(=O)Nc1cc(Nc2cc(NC3CCC3)n3ncc(C#N)c3n2)ccc1C,3.58,0.024,,,,375.18,3,7,5,107.7291,107.14,3.5758
CC(=O)Nc1cc(Nc2cc(Nc3ccn(C)n3)n3ncc(C#N)c3n2)ccc1C,3.09,0.12,,,,401.17,3,9,5,112.9581,124.96,3.0885
CC(=O)Nc1cc(Nc2cc(Nc3cn(C)cn3)n3ncc(C#N)c3n2)ccc1C,3.09,0.21,,,,401.17,3,9,5,112.9581,124.96,3.0885
CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)c(F)cc1C,2.56,0.26,,,,395.15,3,8,5,104.6551,116.37,2.5612
CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)c(F)cc1C1CC1,3.13,0.21,,,,421.17,3,8,6,111.8931,116.37,3.13018
CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)ccc1C,2.42,0.28,,,,377.16,3,8,5,104.6971,116.37,2.4221
CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)ccc1C1CC1,2.99,0.2,,,,403.18,3,8,6,111.9351,116.37,2.99108
CC(=O)Nc1cc(Nc2cc(NC3COC3)n3ncc(C#N)c3n2)ccc1Cl,2.77,0.12,,,,397.11,3,8,5,104.9701,116.37,2.76708
CC(=O)Nc1ccc(F)cc1OCC(O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.65,,6.1,15.52023,,448.16,2,5,6,116.3945,71.03,3.6469
CC(=O)Nc1ccc(F)cc1OCC(O)CN1CCC2(CC1)Cc1cc(F)ccc1O2,3.13,,9.3,23.66199,,432.19,2,5,6,111.3425,71.03,3.1326
CC(=O)Nc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1,3.15,0.09,,,,327.07,2,5,4,88.9576,94.31,3.1459
CC(=O)Nc1ccc2ccn(-c3cc(NC4COC4)n4ncc(C#N)c4n3)c2c1,2.31,0.124,,,,387.14,2,8,4,107.0684,109.27,2.31398
CC(=O)Nc1ccc2ccn(-c3cc(NCCCCO)n4ncc(C#N)c4n3)c2c1,2.69,0.041,,,,403.18,3,8,7,113.6482,120.27,2.68768
CC(=O)Nc1ccc2ccn(-c3cc(NCCCN(C)C)n4ncc(C#N)c4n3)c2c1,2.87,0.1,,,,416.21,2,8,7,120.4994,103.28,2.86688
CC(=O)Nc1ccc2ccn(-c3cc(NCCCN4CCCC4)n4ncc(C#N)c4n3)c2c1,3.4,0.067,,,,442.22,2,8,7,127.6194,103.28,3.40108
CC(=O)Nc1ccc2ccn(-c3cc(NCCN4CCCC4)n4ncc(C#N)c4n3)c2c1,3.01,0.056,,,,428.21,2,8,6,123.0024,103.28,3.01098
CC(=O)Nc1ccc2ccn(-c3cc(NCCN4CCOCC4)n4ncc(C#N)c4n3)c2c1,2.25,0.11,,,,444.2,2,9,6,124.5874,112.51,2.24738
CC(=O)Nc1cccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)c1,2.88,0.05,,,,347.15,3,7,5,98.3751,107.14,2.87728
CC(=O)Nc1ccccc1C(=O)N1CCCCC1c1cc2[nH]c(C)c(C)c(=O)n2n1,2.97,0.17,,,,407.2,2,5,3,113.6609,99.57,2.96524
CC(=O)Nc1ccccc1OCC(O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.51,,2.5,6.36075,,430.17,2,5,6,116.4365,71.03,3.5078
CC(=O)Nc1ccccc1OCC(O)CN1CCC2(CC1)Cc1cc(F)ccc1O2,2.99,,11,27.9873,,414.2,2,5,6,111.3845,71.03,2.9935
CC(=O)Nc1cccnc1Nc1ncnc2ccc(-c3cccc(N4CCOCC4)c3)cc12,4.23,0.009,,,,440.2,2,7,5,129.8294,92.27,4.2304
CC(=O)Nc1nc(C(C)C)c(-c2cnc(N(C)C(=O)c3c(F)cccc3Cl)c(N3CCCCC3)c2)s1,6.35,0.003,,,,529.17,1,6,6,143.9452,78.43,6.3463
CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(C)(=O)=O)c2)C(=O)N(C(C)C2CC2)C3)s1,3.2,0.01,3.4,8.65062,,448.12,2,6,6,117.1167,108.47,3.20272
CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N(C(C)C2CC2)C3)s1,3.23,0.12,0.4,1.01772,,433.11,1,6,5,111.76,96.44,3.23472
CC(=O)NCc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1,3.05,0.133,,,,437.13,2,6,4,118.0246,110.44,3.0545
CC(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(O)cccc32)c1,3.94,,,,,490.05,3,7,7,124.6,113.32,3.942
CC(=O)NCC1CN(c2cc(F)c(N3CC[Si](C)(C)CC3)c(F)c2)C(=O)O1,,0.004,,,,397.16,1,4,4,101.9657,61.88,2.9545
CC(=O)NCC1CN(c2ccc(N3CC[Si](C)(C)CC3)c(F)c2)C(=O)O1,,0.0567,,,,379.17,1,4,4,102.0077,61.88,2.8154
CC(=O)NCCNc1nonc1C(=NO)Nc1ccc(F)c(Br)c1,1.77,0.044,,,,400.03,4,7,6,87.5176,124.67,1.7671
CC(=O)NOCCc1ccccc1,1.3,0.64,,,,179.09,1,2,4,49.9147,38.33,1.2968
CC(=O)NS(=O)(=O)c1cccc(-n2c(C=Cc3ccc(C#N)cc3)nc3ccccc3c2=O)c1,3.25,0.008,,,,470.1,1,7,5,128.4275,121.92,3.25258
CC(=O)O.O=S(=O)(c1cccc(CCCCOCCCCCCNCC(O)c2ccc(O)c(CO)c2)c1)C1CCCC1,4.82,0.02,,,,607.32,5,8,18,163.2777,153.39,4.9146
CC(=O)OC1C2=CC(C)C(=O)CC3C(C=C(C)C(=O)C2CC1C)C3(C)C,3.9,0.16,,,,358.21,0,4,1,99.221,60.44,3.897
CC(=O)Oc1ccccc1C(O)=Nc1ncc([N+](=O)[O-])s1,2.23,0.05,,,,307.03,1,7,4,75.3452,114.92,2.6129
CC(C(=O)Nc1ccc(Cl)cc1)C1CCC2(CC1)COc1cc(C(F)(F)F)ccc12,6.45,0.001,,,,437.14,1,2,3,109.8207,38.33,6.454
CC(C(=O)Nc1nnc(NC2CCN(c3cccnn3)C2)s1)c1ccccc1,2.76,0.134,,,,395.15,2,8,6,109.6684,95.93,2.7611
CC(C(=O)OC1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.32,0.004,,,,494.28,1,4,7,136.5801,58.64,4.3177
CC(C(=O)OC1C[N+]2(CC(=O)Nc3cccc(F)c3)CCC1CC2)(c1cccs1)N1CCCCC1,4.38,0.008,,,,500.24,1,5,7,134.4571,58.64,4.3792
CC(C(=O)OC1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.18,0.014,,,,476.29,1,4,7,136.6221,58.64,4.1786
CC(C(=O)OC1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1cccs1)N1CCCCC1,4.24,0.025,,,,482.25,1,5,7,134.4991,58.64,4.2401
CC(C(=O)OC1C[N+]2(CC(=O)Nc3ccccn3)CCC1CC2)(c1ccccc1)N1CCCCC1,3.57,0.117,,,,477.29,1,5,7,134.4171,71.53,3.5736
CC(C(=O)OC1C[N+]2(CC(=O)Nc3ccncn3)CCC1CC2)(c1ccccc1)N1CCCCC1,2.97,0.13,,,,478.28,1,6,7,132.2121,84.42,2.9686
CC(C(=O)OC1C[N+]2(CC(=O)Nc3ccon3)CCC1CC2)(c1ccccc1)N1CCCCC1,3.17,0.193,,,,467.27,1,6,7,126.6831,84.67,3.1666
CC(C(=O)OC1C[N+]2(CC(=O)Nc3ccon3)CCC1CC2)(c1cccs1)N1CCCCC1,3.23,0.296,,,,473.22,1,7,7,124.5601,84.67,3.2281
CC(C(=O)OC1C[N+]2(CC(=O)Nc3cncc(Cl)n3)CCC1CC2)(c1cccs1)N1CCCCC1,3.68,0.029,,,,518.2,1,7,7,135.0991,84.42,3.6835
CC(C(=O)OC1C[N+]2(CC(=O)Nc3cnccn3)CCC1CC2)(c1ccccc1)N1CCCCC1,2.97,0.178,,,,478.28,1,6,7,132.2121,84.42,2.9686
CC(C(=O)OC1C[N+]2(CC(N)=O)CCC1CC2)(c1ccccc1)N1CCCCC1,2.03,0.362,,,,400.26,1,4,6,110.7448,72.63,2.0252
CC(C(=O)OC1C[N+]2(CC(O)=Nc3ccncn3)CCC1CC2)(c1ccccc1)N1CCCCC1,,0.13,,,,478.28,1,6,7,133.3062,87.91,3.6181
CC(C(=O)OC1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)(c1cccs1)N1CCCCC1,5.46,0.023,,,,506.25,0,6,7,140.2034,55.57,5.4566
CC(C(=O)OC1C[N+]2(Cc3cc(-c4ccccc4)on3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.4,0.02,,,,500.29,0,5,7,142.3264,55.57,5.3951
CC(C(=O)OC1C[N+]2(Cc3nc(-c4ccccc4)no3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.79,0.024,,,,501.29,0,6,7,140.1214,68.46,4.7901
CC(C(=O)OC1C[N+]2(Cc3noc(-c4ccccc4)n3)CCC1CC2)(c1cccs1)N1CCCCC1,4.85,0.022,,,,507.24,0,7,7,137.9984,68.46,4.8516
CC(C(=O)OC1C[N+]2(CCC3=CC4CCOC4C=C3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.83,0.004,,,,491.33,0,4,7,141.2374,38.77,4.8313
CC(C(=O)OC1C[N+]2(CCc3c[nH]c4ccccc34)CCC1CC2)(c1ccccc1)N1CCCCC1,5.26,0.002,,,,486.31,1,3,7,143.5531,45.33,5.2639
CC(C(=O)OC1C[N+]2(CCc3ccc4ccccc4c3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.94,0.003,,,,497.32,0,3,7,149.2024,29.54,5.9358
CC(C(=O)OC1C[N+]2(CCc3cccc(Br)c3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.55,0.026,,,,525.21,0,3,7,139.3964,29.54,5.5451
CC(C(=O)OC1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.44,0.035,,,,481.26,0,3,7,136.7064,29.54,5.436
CC(C(=O)OC1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)(c1cccs1)N1CCCCC1,5.5,0.022,,,,487.22,0,4,7,134.5834,29.54,5.4975
CC(C(=O)OC1C[N+]2(CCc3cccc(F)c3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.92,0.069,,,,465.29,0,3,7,131.6544,29.54,4.9217
CC(C(=O)OC1C[N+]2(CCc3cccc(F)c3)CCC1CC2)(c1cccs1)N1CCCCC1,4.98,0.009,,,,471.25,0,4,7,129.5314,29.54,4.9832
CC(C(=O)OC1C[N+]2(CCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.78,0.024,,,,447.3,0,3,7,131.6964,29.54,4.7826
CC(C(=O)OC1C[N+]2(CCc3ccccc3F)CCC1CC2)(c1ccccc1)N1CCCCC1,4.92,0.008,,,,465.29,0,3,7,131.6544,29.54,4.9217
CC(C(=O)OC1C[N+]2(CCCc3cc4ccccc4s3)CCC1CC2)(c1ccccc1)N1CCCCC1,6.39,0.003,,,,517.29,0,4,8,151.6964,29.54,6.3874
CC(C(=O)OC1C[N+]2(CCCc3ccc4ncsc4c3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.78,0.044,,,,518.28,0,5,8,149.4914,42.43,5.7824
CC(C(=O)OC1C[N+]2(CCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.17,0.086,,,,461.32,0,3,8,136.3134,29.54,5.1727
CC(C(=O)OC1C[N+]2(CCCc3cccnc3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.57,0.2,,,,462.31,0,4,8,134.1084,42.43,4.5677
CC(C(=O)OC1C[N+]2(CCCc3ccncc3)CCC1CC2)(c1cccs1)N1CCCCC1,4.63,0.179,,,,468.27,0,5,8,131.9854,42.43,4.6292
CC(C(=O)OC1C[N+]2(CCCc3cncnc3)CCC1CC2)(c1ccccc1)N1CCCCC1,3.96,0.776,,,,463.31,0,5,8,131.9034,55.32,3.9627
CC(C(=O)OC1C[N+]2(CCCc3nc4ccccc4o3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.31,0.132,,,,502.31,0,5,8,143.8804,55.57,5.3139
CC(C(=O)OC1C[N+]2(CCCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.56,0.02,,,,475.33,0,3,9,140.9304,29.54,5.5628
CC(C(=O)OC1C[N+]2(CCCCc3ccccc3)CCC1CC2)(c1cccs1)N1CCCCC1,5.62,0.021,,,,481.29,0,4,9,138.8074,29.54,5.6243
CC(C(=O)OC1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.15,0.031,,,,495.3,0,4,9,138.0624,38.77,5.1481
CC(C(=O)OC1C[N+]2(CCCOc3ccc(F)cc3)CCC1CC2)(c1cccs1)N1CCCCC1,5.21,0.019,,,,501.26,0,5,9,135.9394,38.77,5.2096
CC(C(=O)OC1C[N+]2(CCOc3ccc(Cl)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1,5.27,0.008,,,,497.26,0,4,8,138.4974,38.77,5.2723
CC(C(=O)OC1C[N+]2(CCOc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.62,0.044,,,,463.3,0,4,8,133.4874,38.77,4.6189
CC(C(=O)OC1C[N+]2(CCOCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.76,0.016,,,,477.31,0,4,9,137.6484,38.77,4.7567
CC(C(=O)OC1C[N+]2(CCOCCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1,4.8,0.025,,,,491.33,0,4,10,142.5154,38.77,4.7992
CC(C(=O)OC1CC[N+](C)(C)C1)(c1ccccc1)C1CCCC1.[Br-],3.53,0.23,,,,395.15,0,2,4,92.0914,26.3,0.5304
CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1,3.92,0.42,,,,330.24,0,2,4,96.7084,26.3,3.9165
CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1.[Br-],3.92,0.42,,,,409.16,0,2,4,96.7084,26.3,0.9205
CC(C)(C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1,5.2,0.002,,,,439,1,3,4,97.8005,63.24,5.2032
CC(C)(C(O)=Nc1ccc(Cl)c(C(F)(F)F)c1)S(=O)(=O)c1ccc(Cl)cc1,5.2,0.002,,,,439,1,3,4,98.8946,66.73,5.8527
CC(C)(C)C(=O)N1CCC(CN2CCC(NC(=O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC1,5.59,0.01,,,,536.26,2,3,4,126.8214,64.68,5.5948
CC(C)(C)C(CO)NC(=O)c1nn(-c2c[n+]([O-])ccn2)c2c1CC1CC21,0.7,0.1,,,,357.18,2,6,4,92.666,106.98,0.6971
CC(C)(C)C(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.11,,2.1,5.34303,,583.16,1,5,7,149.1406,100.98,6.1059
CC(C)(C)C(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1,1.96,0.034,,,,380.2,2,5,4,102.2559,114.77,1.96178
CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccccc2)[nH]c1=O,0.74,0.018,,,,336.16,3,3,2,97.7971,94.4,0.7414
CC(C)(C)c1cc(C(=O)Nc2nc(CN)cs2)n(Cc2ccccc2)n1,3.4,0.06,,,,369.16,2,6,5,104.4296,85.83,3.3964
CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCC(=O)O)ccc1N1CCCC1,6.08,,13,33.0759,,473.22,2,4,7,137.5511,87.07,6.0799
CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)ccc1N1CCCC1,6.77,,28,71.2404,,487.27,2,4,9,146.2351,70,6.7678
CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)ccc1N1CCCC1,6.38,,28,71.2404,,473.26,2,4,8,141.6181,70,6.3777
CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1,5.99,,72,183.1896,,459.24,2,4,7,137.0011,70,5.9876
CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1NCCCCO,5.57,,18,45.7974,,477.25,4,5,11,140.3636,99.02,5.5718
CC(C)(C)c1cc(NC(=O)NC23CC4CC(CC(C4)C2)C3)no1,4.06,0.002,,,,317.21,2,3,2,88.2604,67.16,4.0624
CC(C)(C)c1cc(NC(=O)NC2C3CC4CC(C3)CC2C4)no1,3.92,0.048,,,,317.21,2,3,2,88.1904,67.16,3.9183
CC(C)(C)c1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cc1,4.23,,,,,344.17,1,6,3,102.4377,68,4.2274
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2C(=O)c2cc[n+]([O-])cc2)cc1,4.3,0.009,,,,444.09,1,4,5,116.237,90.18,4.3027
CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-c2nccnc2NCCO)cc1,4.3,0.016,,,,460.13,3,6,7,124.004,104.21,4.2995
CC(C)(C)c1ccccc1Oc1ncccc1N=C(O)Nc1ccc(OC(F)(F)F)cc1,,0.007,,,,445.16,2,4,5,115.9245,75.97,6.7276
CC(C)(C)c1ccccc1Oc1ncccc1NC(=O)Nc1ccc(OC(F)(F)F)cc1,6.71,0.007,,,,445.16,2,4,5,115.2194,72.48,6.714
CC(C)(C)C1NC(=O)OC2CCCC2OCC=CC(F)(F)c2nc3ccccc3nc2OC2CC(C(=O)NC3(C(=O)NS(=O)(=O)C4(C)CC4)CC3C(F)F)N(C2)C1=O,3.86,0.025,,,,838.3,3,11,6,197.0309,195.22,3.8568
CC(C)(C)c1ncc2c(n1)-c1sc(NC(=O)N3CCC4CC43C(N)=O)nc1CC2,2.48,0.087,,,,412.17,2,6,2,109.6221,114.1,2.4778
CC(C)(C)Cc1c[nH]c(C(C)(O)Cc2ccc(-c3ccc(F)cn3)cc2)n1,4.65,0.001,,,,367.21,2,3,5,104.6525,61.8,4.6496
CC(C)(C)Cc1c[nH]c(CC(C)(O)c2ccc(-c3ccc(F)cn3)cc2)n1,4.65,0.004,,,,367.21,2,3,5,104.6525,61.8,4.6496
CC(C)(C)Cc1c[nH]c(CC(C)(O)c2ccc(-n3cccn3)cc2)n1,3.63,0.068,,,,338.21,2,4,5,98.5855,66.73,3.6342
CC(C)(C)Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12,4.43,0.016,,,,321.16,2,5,3,94.3394,79.63,4.4313
CC(C)(C)Cc1noc2cc(Nc3n[nH]c4nccnc34)ccc12,3.83,0.023,,,,322.15,2,6,3,92.1344,92.52,3.8263
CC(C)(C)Cc1nsc2cc(Nc3n[nH]c4cccnc34)cnc12,4.29,0.006,,,,338.13,2,6,3,97.7454,79.38,4.2948
CC(C)(C)Cc1nsc2cc(Nc3n[nH]c4nccnc34)cnc12,3.69,0.013,,,,339.13,2,7,3,95.5404,92.27,3.6898
CC(C)(C)CCC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1,3.69,0.5,,,,299.2,2,3,4,89.0809,57.78,3.6941
CC(C)(C)CN1CCC(c2ccccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,7.64,0.001,,,,542.25,2,5,7,144.3894,75.72,7.642
CC(C)(C)CN1CCC2(CC1)CN(c1ccccc1NC(=O)Nc1nc3ccc(Cl)nc3s1)c1c(O)ccc(Cl)c12,7.88,0.007,,,,610.17,3,7,4,168.4382,93.62,7.8791
CC(C)(C)CN1CCc2c(cccc2Oc2ncccc2NC(=O)Nc2ccc(OC(F)(F)F)cc2)C1,6.82,,,,,514.22,2,5,6,134.9554,75.72,6.8207
CC(C)(C)N=C(O)C(c1cccnc1)N(C(=O)c1ccco1)c1ccc(C(C)(C)C)cc1,5.27,0.033,,,,433.24,1,4,5,127.4543,78.93,6.1152
CC(C)(C)N1CC(C(=O)N2CCC(c3ccnn3-c3ccc(F)c(Cl)c3)CC2)C(c2ccc(F)cc2F)C1,6.16,0.18,,,,544.22,0,4,4,141.002,41.37,6.1631
CC(C)(C)N1CC(C(=O)N2CCC(c3nnnn3-c3ccc(Cl)cc3)CC2)C(c2ccc(F)cc2F)C1,4.81,0.32,,,,528.22,0,6,4,136.634,67.15,4.814
CC(C)(C)n1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N,3.68,0.18,,,,364.19,2,5,4,106.7453,96.16,3.6806
CC(C)(C)n1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(N)=O)c1N,3.08,0.88,,,,365.19,2,6,4,104.5403,109.05,3.0756
CC(C)(C)n1nc(-c2cnc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N,3.08,0.84,,,,365.19,2,6,4,104.5403,109.05,3.0756
CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3ncn4c3CCCC4)nc12,2.69,0.04,,,,338.19,2,5,2,95.2669,88.49,2.686
CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(C4CCNCC4)c4cc(F)ccc34)nc12,3.57,0.0095,,,,435.22,3,6,3,120.9336,100.52,3.5665
CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4cc(F)ccc34)nc12,2.39,0.012,,,,440.2,4,7,6,117.5025,128.95,2.3853
CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4ccc(OC(F)F)cc34)nc12,2.85,0.007,,,,488.2,4,8,8,124.1765,138.18,2.8476
CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4ccc(OC(F)F)cc34)nc12,3.54,0.007,,,,520.17,2,8,8,130.7947,131.86,3.539
CC(C)(C)NC(=O)NCCN1CC(NC(=O)c2cc(Cl)cc(Cl)c2)C1,,,3.31,8.421633,,386.13,3,3,5,100.4436,73.47,2.5051
CC(C)(C)NC(=O)NCCN1CCC(CO)(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1,2.9,0.18,7.08,18.013644,,458.19,4,4,7,120.2754,93.7,2.8954
CC(C)(C)NC(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1,,,33.88,86.200884,,419.33,3,4,6,118.2131,76.71,1.7867
CC(C)(C)NS(=O)(=O)c1ccc(-c2cc3c(N)ncc(C(=O)NCCN4CCOCC4)c3s2)cc1,2.68,0.101,,,,517.18,3,8,7,139.1351,126.65,2.6843
CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2)c1,,,4.79,12.187197,,500.2,3,8,6,129.1279,150.69,1.612
CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2)c1,,,3.39,8.625177,,516.19,3,9,6,130.7129,159.92,0.8484
CC(C)(C)OC(=O)N1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1,4.28,0.01,,,,484.23,1,9,4,138.1037,109.26,4.2825
CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3cccc(CN)c3)nc3ccccc23)CC1,5.42,0.014,,,,502.29,3,5,7,147.0883,106.34,5.4214
CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(-c3ccccc3)nc3ccccc23)CC1,5.96,0.001,,,,473.27,2,4,6,139.1969,80.32,5.9627
CC(C)(C)OC(=O)NCC1CCC(CNC(=O)c2cc(N3CCC(CCN4CC(O)C4)CC3)nc3ccccc23)CC1,4.58,0.033,,,,579.38,3,7,9,165.7617,107.03,4.5787
CC(C)(C)OC(=O)NCCNc1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1,4.16,0.04,,,,458.22,3,9,7,130.8101,126.84,4.162
CC(C)(C)S(=O)(=O)CC(CC(F)(F)F)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.01,,4.7,11.95821,,609.1,1,5,8,140.3576,100.98,6.0122
CC(C)(C)S(=O)(=O)NC1CCC(C(=O)Nc2ccc(C(F)(F)F)cn2)CC1,,,5.75,14.629725,,407.15,2,4,4,95.4232,88.16,3.3156
CC(C)(CC1CN(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(-c3cc(F)cc(OC(F)F)c3)ccc2O1)C(=O)O,6.57,0.044,,,,603.12,1,5,8,134.8936,93.14,6.5701
CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)c(Cl)cc2Cl)C1,5.79,,107,272.2401,,512.16,2,4,9,140.2872,75.79,5.7924
CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)cc(Cl)c2)C1,5.14,,116,295.1388,,478.2,2,4,9,135.2772,75.79,5.139
CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)ccc2F)C1,4.62,,159,404.5437,,462.23,2,4,9,130.2252,75.79,4.6247
CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2ccc(Cl)c(O)c2)C1,5.14,,159,404.5437,,478.2,2,4,9,135.2772,75.79,5.139
CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cccc(O)c2F)C1,4.62,,68,173.0124,,462.23,2,4,9,130.2252,75.79,4.6247
CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2ccccc2O)C1,4.49,,64,162.8352,,444.24,2,4,9,130.2672,75.79,4.4856
CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(OCc2cccc(O)c2)C1,4.62,,34,86.5062,,458.26,2,4,10,134.4282,75.79,4.6234
CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CCC(Oc2cc(O)cc(F)c2)C1,5.01,,114,290.0502,,476.25,2,4,9,134.8422,75.79,5.0148
CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CCC(Oc2ccc(Cl)c(O)c2)C1,5.53,,107,272.2401,,492.22,2,4,9,139.8942,75.79,5.5291
CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CCC(Oc2cccc(O)c2)CC1,5.27,,15,38.1645,,472.27,2,4,9,139.5012,75.79,5.2658
CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CCC(Oc2ccccc2)C1,5.17,,23,58.5189,,442.26,1,3,9,133.2194,55.56,5.1701
CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CCC(Oc2ccccc2O)C1,4.88,,30,76.329,,458.26,2,4,9,134.8842,75.79,4.8757
CC(C)(CNc1ccc(-c2cccc(C(N)=O)c2)cn1)c1ccc(F)cc1,4.38,0.99,,,,363.17,2,3,6,106.1066,68.01,4.3763
CC(C)(CNc1ccc(-c2cccc(C(N)=O)c2)nn1)c1ccc(F)cc1,3.77,0.92,,,,364.17,2,4,6,103.9016,80.9,3.7713
CC(C)(CNc1cnc(-c2cccc(C(N)=O)c2)cn1)c1ccc(F)cc1,3.77,0.98,,,,364.17,2,4,6,103.9016,80.9,3.7713
CC(C)(CNc1nc(-c2cccc(C(N)=O)c2)ns1)c1ccc(F)cc1,3.83,0.98,,,,370.13,2,5,6,101.7786,80.9,3.8328
CC(C)(CNc1ncc(-c2cccc(C(N)=O)c2)cn1)c1ccc(F)cc1,3.77,0.98,,,,364.17,2,4,6,103.9016,80.9,3.7713
CC(C)(CO)Cn1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N,2.94,0.001,,,,394.2,3,6,7,112.6161,116.39,2.9441
CC(C)(CO)Cn1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(N)=O)c1N,2.34,0.09,,,,395.2,3,7,7,110.4111,129.28,2.3391
CC(C)(CO)CNCc1c(C(=O)NC2CCCC(O)C2)noc1-c1ccc(C(F)(F)F)cc1,3.5,0.361,,,,469.22,4,6,8,115.2435,107.62,3.5018
CC(C)(CO)CNCc1c(C(O)=NC2CCCC(O)C2)noc1-c1ccc(C(F)(F)F)cc1,3.5,0.361,,,,469.22,4,6,8,116.9431,111.11,4.0766
CC(C)(CO)n1nc(-c2ccc3nc(OC4CC4)ccc3c2)c(C(N)=O)c1N,2.05,0.05,,,,381.18,3,7,6,105.9521,129.28,2.048
CC(C)(CO)NC(=O)c1c[nH]c2ncc(-c3nn(CCCS(C)(=O)=O)c4cc(F)ccc34)nc12,2.05,0.065,,,,488.16,3,8,8,125.5325,142.86,2.0491
CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12,3.42,0.016,5.88,14.960484,,397.08,3,8,6,100.3289,96.95,3.4218
CC(C)(CO)Oc1ccc(C(N)=O)c(OC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2F)c1,3.39,,25,63.6075,,528.19,2,6,9,124.0907,111.32,3.3943
CC(C)(F)CN1C(c2ccc(C=CC(=O)O)cc2)c2ccc(O)cc2CC1(C)C,4.96,0.007,19,48.3417,,397.21,2,3,5,112.7376,60.77,4.9642
CC(C)(F)CN1C2C=CCC1(c1c(F)cc(C=CC(=O)O)cc1F)c1[nH]c3ccccc3c1C2,5.72,0.003,,,,466.19,2,2,5,125.2485,56.33,5.7222
CC(C)(F)CN1C2CCCC1(c1c(F)cc(C=CC(=O)O)cc1F)c1[nH]c3ccccc3c1C2,5.95,0.0045,,,,468.2,2,2,5,125.3425,56.33,5.9462
CC(C)(F)CN1C2CCCC1(c1c(F)cc(OCCN3CC(CF)C3)cc1F)c1[nH]c3ccccc3c1C2,6.13,0.0017,,,,529.27,1,3,8,140.0727,31.5,6.1285
CC(C)(N)C(=O)NC(COCc1ccc(F)cc1F)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1,,,15.49,39.411207,,610.23,2,7,10,142.9851,130.22,2.3204
CC(C)(N)C(NC1CCc2cc(C#Cc3ccc(Cn4ccnc4CO)cc3)ccc21)C(=O)NO,2.01,0.06,,,,473.24,5,7,7,132.2971,125.43,2.0117
CC(C)(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4cc(F)c(F)cc43)CC21,5.37,0.004,,,,429.14,1,3,4,111.3872,46.92,5.3736
CC(C)(NC(=O)C1CN(C2CCCCC2)CCC1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1,4.82,0.071,,,,551.27,2,6,7,145.0679,100.36,4.8193
CC(C)(NCCCc1cc(-c2cccc(C(F)(F)F)c2)nc(C#N)n1)C(N)=O,2.82,0.25,,,,391.16,2,5,7,96.7821,104.69,2.82018
CC(C)(NS(=O)(=O)c1ccc2c(Cl)cnc(N=C(N)N)c2c1)C(=O)O,0.93,0.033,,,,385.06,4,5,5,94.2591,160.76,0.9346
CC(C)(O)C(F)CN1Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2C1=O,1.88,0.276,,,,482.21,2,8,6,126.3485,112.3,1.883
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)C2(OCC1(C(N)=O)CC1)c1ccc(Cl)cc1,4.89,0.023,,,,557.13,2,5,8,139.8107,105.75,4.8941
CC(C)(O)c1cc(F)c2c(c1)C(=O)N(Cc1ccc(Cl)cn1)C2(OCC1(O)CC1)c1ccc(Cl)cc1,5.15,0.013,,,,530.12,2,5,7,133.1331,82.89,5.1535
CC(C)(O)c1ccc2c(c1)C(=O)N(Cc1ccc(Cl)cc1)C2(OCC1(CO)CC1)c1ccc(Cl)cc1,5.87,0.002,,,,525.15,2,4,8,139.9491,70,5.867
CC(C)(O)c1cccn2c(C3(c4ccc(Cl)cc4)CC3)nnc12,3.69,0.15,,,,327.11,1,4,3,89.6978,50.42,3.69
CC(C)(O)c1nn2ncccc2c1-c1ccnc(Nc2cccc(C#N)c2)n1,3.03,0.05,,,,371.15,2,8,4,103.6975,112.02,3.02898
CC(C)(O)CCOC1(c2ccc(Cl)cc2)c2ccc(C(C)(C)O)cc2C(=O)N1Cc1ccc(Cl)cc1,6.26,0.004,,,,527.16,2,4,8,142.1111,70,6.2555
CC(C)(O)COc1nc(OCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1,3.13,0.01,,,,463.13,2,7,9,106.6654,105.95,3.1253
CC(C)(O)COc1nc(OCCCC(F)(F)F)c(CO)cc1-c1ccc(S(C)(=O)=O)cc1,3.52,0.011,,,,477.14,2,7,10,111.2824,105.95,3.5154
CC(C)(ON=C(C(=O)NC1C(=O)N(C(=O)NS(=O)(=O)N2CC(NC(=O)NCc3cc(=O)c(O)cn3O)CC2=O)C1(C)C)c1csc(N)n1)C(=O)O,-2.43,0.23,,,,756.16,8,17,11,171.2111,334.35,-2.4259
CC(C)(ON=C(C(=O)NC1C(=O)N(S(=O)(=O)[O-])C1CNC(=O)OCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)[O-].[Na+].[Na+],-2.16,0.51,,,,677.04,5,18,11,133.2353,308.03,-9.8307
CC(C)(ON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1Cn1cc(COCc2cc(=O)c(O)cn2O)nn1)c1csc(N)n1)C(=O)O,-2.08,0.5,,,,671.11,6,18,13,148.0428,303.98,-2.0793
CC(C)(ON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1CNC(=O)c1cc(-c2cc(=O)c(O)cn2O)no1)c1csc(N)n1)C(=O)O,-2,0.46,,,,670.07,7,17,11,147.358,319.17,-2.0028
CC(C)(ON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1CNC(=O)NCc1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)O,-2.59,1,,,,632.1,8,15,11,139.7662,305.17,-2.5884
CC(C)(ON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1COC(=O)c1cc(-c2cc(=O)c(O)cn2O)no1)c1csc(N)n1)C(=O)O,-1.58,0.32,,,,671.06,6,18,11,145.3073,316.37,-1.5758
CC(C)(ON=C(C(=O)NC1C(=O)N(S(=O)(=O)O)C1COC(=O)CNC(=O)c1cc(=O)c(O)cn1O)c1csc(N)n1)C(=O)O,-3.11,0.57,,,,661.07,7,17,12,142.82,319.44,-3.1146
CC(C)(ON=C(C(=O)NC1CN(C(=O)NS(=O)(=O)N2CCN(NC(=O)c3cc(=O)c(O)c[nH]3)C2=O)C1=O)c1csc(N)n1)C(=O)O,-2.93,0.29,,,,684.1,7,15,10,151.9601,316.19,-2.9329
CC(C)(ON=C(C(=O)NC1CN2CC(C(=O)NCCN3C(=O)c4cc(O)c(O)cc4C3=O)=C(C(=O)O)N2C1=O)c1nc(N)sc1Cl)C(=O)O,-1.32,0.06,,,,720.1,7,15,11,164.033,294.69,-1.3175
CC(C)(ON=C(C(O)=NC1C(=O)N(S(=O)(=O)O)C1Cn1cc(COCc2cc(=O)c(O)cn2O)nn1)c1csc(=N)[nH]1)C(=O)O,-2.08,0.5,,,,671.11,7,17,13,147.9619,308.2,-1.40863
CC(C)=CCCC(C)=CCNCCNC1C2CC3CC(C2)CC1C3,4.68,0.94,,,,330.3,2,2,9,104.1274,24.06,4.683
CC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)C1CCNC1,3.99,,8.8,22.38984,,348.06,1,2,4,88.1347,32.34,3.9933
CC(C)C(=O)N(Cc1ccc(Cl)cc1Cl)C1CCNC1,3.34,,4.8,12.21264,,314.1,1,2,4,83.1247,32.34,3.3399
CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)C1CCNC1,3.34,,2.7,6.86961,,314.1,1,2,4,83.1247,32.34,3.3399
CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1,3.47,0.15,,,,357.17,2,2,3,88.0384,61.44,3.4739
CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1,3.49,0.013,,,,391.15,2,3,4,89.6774,70.67,3.4928
CC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,3.35,0.11,,,,373.16,2,3,4,89.7194,70.67,3.3537
CC(C)C(=O)Nc1ccc2oc(-c3ccc(C(C)(C)C)cc3)nc2c1,5.39,,,,,336.18,1,3,3,101.6127,55.13,5.3868
CC(C)C(=O)Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1,5.83,0.029,,,,430.02,1,5,5,103.1167,59.81,5.8347
CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1,,,12.02,30.582486,,294.06,1,3,4,79.7747,41.99,4.1748
CC(C)C(C=C1OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O,4.22,0.0008,,,,406.13,2,4,4,110.2484,88.26,4.2241
CC(C)C(c1noc(=O)[nH]1)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O,3.8,0.0178,,,,379.13,2,4,4,103.7674,91.75,3.7984
CC(C)C(CC1OC(=O)NC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O,4.1,0.0032,,,,408.15,2,4,5,110.5704,88.26,4.0989
CC(C)C(CN(C)S(=O)(=O)C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.98,,7.3,18.57339,,594.17,1,4,10,153.4066,94.99,5.9802
CC(C)C(CO)NCc1c(C(=O)NC2CCCC(O)C2)noc1-c1ccc(C(F)(F)F)cc1,3.5,0.256,,,,469.22,4,6,8,115.2215,107.62,3.5002
CC(C)C(CS(=O)(=O)C(C)(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.77,,7.9,20.09997,,581.18,1,4,8,152.3746,91.75,6.7695
CC(C)C(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.72,,1.7,4.32531,,569.14,1,5,8,144.5236,100.98,5.7158
CC(C)C(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.38,,6.3,16.02909,,567.16,1,4,9,147.7576,91.75,6.3794
CC(C)C(CS(=O)(=O)N1CCCC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.98,,10,25.443,,594.17,1,4,9,153.4286,94.99,5.9818
CC(C)C(CS(C)(=O)=O)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.6,,11,27.9873,,539.13,1,4,8,138.5456,91.75,5.6008
CC(C)C(NC(=O)c1cc(C(F)(F)F)ccc1F)C(=O)N1CCC2(CC1)C(=O)N(C)C(=O)N2c1ccc2[nH]ncc2c1,3.94,0.113,,,,588.21,2,5,5,142.7779,118.71,3.935
CC(C)C(NC(=O)c1ccc2ccccc2c1)C(=O)N1C2CCC(O)(CC2)C1C(=O)NC1CC(=O)OC1O,1.23,0.12,,,,523.23,4,7,6,136.5265,145.27,1.2288
CC(C)C(O)=Nc1ncc(-c2cc(C(F)F)nn2-c2c(Cl)cccc2Cl)s1,5.83,0.029,,,,430.02,1,5,5,104.2108,63.3,6.4842
CC(C)C1(C)SC(NC2CC3CCC2C3)=NC1=O,2.81,0.15,,,,266.15,1,3,2,75.6477,41.46,2.8087
CC(C)c1c(-c2cn[nH]c2)[nH]c2c(C#N)cnn2c1=O,1.41,0.026,,,,268.11,2,5,2,72.1984,102.63,1.40778
CC(C)c1c(-c2cnn(C(C)(C)C)c2)[nH]c2c(C#N)cnn2c1=O,2.64,0.012,,,,324.17,1,6,2,90.8337,91.77,2.63618
CC(C)c1c(-c2cnn(C(C)C)c2)[nH]c2c(C#N)cnn2c1=O,2.46,0.013,,,,310.15,1,6,3,86.2227,91.77,2.46208
CC(C)c1c(-c2cnn(C)c2)[nH]c2c(C#N)cnn2c1=O,1.42,0.011,,,,282.12,1,6,2,76.8187,91.77,1.41818
CC(C)c1c(-c2cnn(C3CC3)c2)[nH]c2c(C#N)cnn2c1=O,2.22,0.008,,,,308.14,1,6,3,84.1087,91.77,2.21608
CC(C)c1c(-c2cnn(C3CCC3)c2)[nH]c2c(C#N)cnn2c1=O,2.61,0.004,,,,322.15,1,6,3,88.7257,91.77,2.60618
CC(C)c1c(-c2cnn(-c3ccccc3)c2)[nH]c2c(C#N)cnn2c1=O,2.87,0.001,,,,344.14,1,6,3,97.1747,91.77,2.87038
CC(C)c1c(-c2cnn(C3COC3)c2)[nH]c2c(C#N)cnn2c1=O,1.45,0.04,,,,324.13,1,7,3,85.6937,101,1.45248
CC(C)c1c(-c2cnn(CCC#N)c2)[nH]c2c(C#N)cnn2c1=O,1.79,0.066,,,,321.13,1,7,4,86.0677,115.56,1.79486
CC(C)c1cc(C(=O)N2Cc3ccc(C(=O)N4CCN(C)CC4)cc3C2)c(O)cc1O,2.76,0.36,,,,423.22,2,5,3,117.2806,84.32,2.7648
CC(C)c1cc(C(=O)N2Cc3ccc(C4(O)CCN(C)CC4)cc3C2)c(O)cc1O,3.29,0.36,,,,410.22,3,5,3,114.5079,84.24,3.2904
CC(C)c1cc(C(=O)N2Cc3ccc(CN(C)C)cc3C2)c(O)cc1O,3.44,0.36,,,,354.19,2,4,4,101.2711,64.01,3.4388
CC(C)c1cc(C(=O)N2Cc3ccc(N4CCNCC4)cc3C2)c(O)cc1O,2.79,0.36,,,,381.21,3,5,3,108.9628,76.04,2.7868
CC(C)c1cc(C(=O)N2Cc3ccc(NC4CCN(C)CC4)cc3C2)c(O)cc1O,3.88,0.36,,,,409.24,3,5,4,118.0218,76.04,3.8833
CC(C)c1cc(C(=O)N2CCC(NC(=O)C3CC3)C2)[nH]n1,1.27,0.56,,,,290.17,2,3,4,77.8519,78.09,1.2738
CC(C)c1cc(C(C)(C)C)cc(-c2ccc(F)cc2)c1CO,5.41,0.1,,,,300.19,1,1,3,90.5478,20.23,5.4059
CC(C)c1cc(-c2cn3c(-c4ccc5[nH]ncc5c4F)c(C4CC4)nc3cn2)ccc1F,6.22,,,,,429.18,1,4,4,119.4907,58.87,6.2186
CC(C)c1cc(CNC(=O)c2ccc(Cl)c(OC3CCN(C)CC3)c2)on1,3.85,0.31,,,,391.17,1,5,6,104.3612,67.6,3.8544
CC(C)c1cc(N2CCC(N)C2)nc(=N)[nH]1,0.72,0.81,,,,221.16,3,4,2,63.3368,81.79,0.54997
CC(C)c1cc(Nc2nc(N3CCCC(N)C3)ncc2C(N)=O)cc(C(C)C)n1,2.89,0.11,,,,397.26,3,7,6,115.67,123.05,2.8884
CC(C)c1ccc(S(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)O,3.73,0.003,,,,406.06,1,4,5,104.2036,80.67,3.7301
CC(C)C1CCC2(C(=O)O)CCC3(C)C(CCC4C5(C)Cc6sc(N)nc6C(C)(C)C5CCC43C)C12,7.56,0.015,,,,512.34,2,4,2,146.8702,76.21,7.5611
CC(C)c1ccc2c(c1)CCC1C(C)(CNS(=O)(=O)c3c(F)c(F)c(F)c(F)c3F)CCCC21C,6.49,0.052,,,,515.19,1,2,5,123.0725,46.17,6.4943
CC(C)c1cnn2c(NCc3ccccc3)cc(NC(CO)C(O)CO)nc12,,0.057,,,,385.21,5,8,9,108.4338,114.94,1.5908
CC(C)c1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1,5.14,0.001,,,,350.11,1,4,3,99.6337,51.22,5.1428
CC(C)c1nc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)C(C)C2)no1,2.54,0.013,,,,420.2,0,10,6,112.724,117.09,2.54378
CC(C)c1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)cn2c1-c1c(F)cc(O)cc1F,6.33,0.0001,,,,451.11,1,4,3,104.4888,50.42,6.3284
CC(C)c1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)cn2c1-c1ccc2[nH]ncc2c1F,6.36,,,,,457.13,1,4,3,112.5177,58.87,6.36
CC(C)c1nc2cnc(-c3cccc(C(F)(F)F)c3)cn2c1-c1ccc2[nH]ncc2c1F,6.22,,,,,439.14,1,4,3,112.5597,58.87,6.2209
CC(C)c1ncc(C(CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1,5.1,0.01,,,,410.27,2,5,11,118.9515,88,5.1046
CC(C)c1nn2cnc(-c3cccc(C(F)(F)F)c3)cc2c1-c1c(F)cc(O)cc1F,6.19,,,,,433.12,1,4,3,104.5308,50.42,6.1893
CC(C)c1nnc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)C(C)C2)o1,2.54,0.071,,,,420.2,0,10,6,112.724,117.09,2.54378
CC(C)c1nnc(NC(=O)NC23CC4CC(CC(C4)C2)C3)o1,3.28,0.007,,,,304.19,2,4,3,81.4444,80.05,3.2833
CC(C)c1nnc(NC(=O)NC2C3CC4CC(C3)CC2C4)o1,3.14,0.02,,,,304.19,2,4,3,81.3744,80.05,3.1392
CC(C)c1noc(-c2cc(Cl)nc(Oc3cccc(NS(=O)(=O)c4ccc(Cl)cc4)c3)c2)n1,6.15,0.008,,,,504.04,1,7,7,125.4045,107.21,6.1549
CC(C)c1noc(N2CCN(c3ncc(OCc4ccncc4C#N)cn3)C(C)C2)n1,2.54,0.018,,,,420.2,0,10,6,112.724,117.09,2.54378
CC(C)C1SC(Nc2ccccc2C(F)(F)F)=NC1=O,3.77,0.002,,,,302.07,1,3,2,73.7257,41.46,3.7713
CC(C)CC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,4.69,0.07,,,,374.06,2,2,5,96.6219,58.2,4.686
CC(C)CC(=O)Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,2.31,0.46,,,,361.25,2,4,4,100.4694,81.33,2.3134
CC(C)CC(C=O)NC(=O)C(NS(=O)(=O)c1ccc(F)cc1)C(C)C,1.86,0.065,,,,372.15,2,4,9,92.7972,92.34,1.8584
CC(C)CC(CO)Nc1nc(SC(C)c2ccccc2F)nc2nc(N)sc12,,,30.9,78.61887,,421.14,3,8,8,114.2459,96.95,4.4798
CC(C)CC(CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12,,,13.49,34.322607,,390.12,3,7,8,107.9902,90.9,3.4908
CC(C)CC(CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12,,,20.42,51.954606,,389.13,3,8,8,109.5769,96.95,3.7797
CC(C)CC(N)C(=O)Nc1ccc(-c2cnco2)c(OC(F)F)c1,3.25,0.038,,,,339.14,2,5,7,84.6311,90.38,3.2549
CC(C)CC(O)=Nc1n[nH]c2c1CN(C(=O)C1CCN(C)CC1)C2(C)C,2.31,0.46,,,,361.25,2,4,4,101.5635,84.82,2.9629
CC(C)CC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1,2.91,0.8,,,,271.17,2,3,4,79.8469,57.78,2.9139
CC(C)Cc1ccc(C(C)C(=O)OCC(O)CO)cc1,1.89,0.77,,,,280.17,2,4,7,77.4506,66.76,1.885
CC(C)Cc1ccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)ccc23)cc1,3.73,0.001,,,,384.15,1,4,5,109.207,68.17,3.7332
CC(C)CC1NC(=O)C2CSCCC(=O)N3CN(CN(C3)C(=O)CCSCC(NC(=O)C(CC(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)C(=O)CCN)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)NC(C(C)C)C(=O)NC(CC(N)=O)C(=O)N3CCCC3C(=O)NC(CC(C)C)C(=O)N2)C(=O)CCSCC(C(N)=O)NC(=O)C(CCCCNC(=N)N)NC(=O)C(CC2CCc3ccccc32)NC(=O)C(CC(=O)O)NC(=O)C2CCCN2C(=O)C(Cc2c[nH]cn2)NC1=O,,0.41,,,,3151.56,27,43,56,797.8916,1100.74,-11.93996
CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12,4.61,,36,91.5948,,435.2,1,6,8,128.9928,60.05,4.6095
CC(C)Cc1sc(N)nc1-c1ccc(P(=O)(O)O)o1,1.99,0.07,,,,302.05,3,5,4,74.4485,109.58,1.9868
CC(C)CCn1c(CN2C(=O)C3(CC3)c3cc(F)ccc32)nc2cc(CN)ccc21,4.26,0.11,,,,406.22,1,4,6,115.5814,64.15,4.2586
CC(C)CCn1c(CN2C(=O)C3(CC3)c3ccc(F)cc32)nc2cc(CN)ccc21,4.26,0.184,,,,406.22,1,4,6,115.5814,64.15,4.2586
CC(C)CCn1c(CN2C(=O)C3(CC3)c3cccc(F)c32)nc2cc(CN)ccc21,4.26,0.42,,,,406.22,1,4,6,115.5814,64.15,4.2586
CC(C)CCn1c(CN2C(=O)C3(CC3)c3ccccc32)nc2cc(CN)ccc21,4.12,0.07,,,,388.23,1,4,6,115.6234,64.15,4.1195
CC(C)CCn1c(CN2C(=O)C3(CCCC3)c3ccncc32)nc2cc(CN)ccc21,4.29,0.17,,,,417.25,1,5,6,122.6524,77.04,4.2947
CC(C)CCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2ccccc21,4.58,0.006,,,,374.21,0,5,6,112.759,44.75,4.582
CC(C)CN(Cc1ccc(-c2ccc(S(C)(=O)=O)cc2)cc1)S(=O)(=O)Cc1ccccc1,4.75,0.01,,,,471.15,0,4,9,129.3016,71.52,4.7451
CC(C)CN=C(O)C1CC(F)(c2ccc(CN3CCCC3)c(F)c2)C1,3.77,0.34,,,,350.22,1,2,6,96.1898,35.83,4.6088
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N(C)C)c(Cc3ccccc3C(F)(F)F)sc21,3.73,,11,27.9873,,467.15,0,6,5,118.4315,64.31,3.7291
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC(C)(O)C3)c(Cc3ccccc3C(F)(F)F)sc21,3.23,,7,17.8101,,509.16,1,7,5,126.9413,84.54,3.2341
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCC(O)C3)c(Cc3c[nH]c4ccccc34)sc21,2.7,,6,15.2658,,480.18,2,7,5,133.796,100.33,2.6966
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCC(O)C3)c(Cc3ccccc3C(F)(F)F)sc21,3.23,,17,43.2531,,509.16,1,7,5,126.9413,84.54,3.2341
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCC(O)C3)c(Oc3cccc4ccccc34)sc21,3.57,0.01,,,,493.17,1,8,5,136.7133,93.77,3.57
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCC3)c(Cc3ccccc3C(F)(F)F)sc21,3.87,,18,45.7974,,479.15,0,6,5,120.9345,64.31,3.8732
CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCCC3)c(Cc3ccccc3C(F)(F)F)sc21,4.26,,27,68.6961,,493.16,0,6,5,125.5515,64.31,4.2633
CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)C3CCC(O)C3)c(Cc3ccccc3C(F)(F)F)sc21,3.71,,31,78.8733,,544.13,1,8,6,131.2456,98.37,3.7144
CC(C)Cn1c(=O)n(C)c(=O)c2c(S(=O)(=O)N3CCC(O)C3)c(Cc3ccccc3C(F)(F)F)sc21,2.78,,82,208.6326,,545.13,1,8,6,129.7966,101.61,2.7826
CC(C)Cn1c(=O)n(C)c(=O)c2c(SC(C)C)c(Cc3ccccc3C(F)(F)F)sc21,5.53,,2,5.0886,,470.13,0,6,6,121.407,44,5.5278
CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3CC(O)C(O)C3)c(Cc3ccccc3C(F)(F)F)sc21,4,,82,208.6326,,528.14,2,8,6,131.3066,84.46,4.0036
CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3CCC3)c(Cc3ccccc3C(F)(F)F)sc21,5.67,,3,7.6329,,482.13,0,6,6,123.91,44,5.6719
CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3CCCC3)c(Cc3ccccc3C(F)(F)F)sc21,6.06,,4,10.1772,,496.15,0,6,6,128.527,44,6.062
CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3CCCC3O)c(Cc3ccccc3C(F)(F)F)sc21,5.03,,11,27.9873,,512.14,1,7,6,129.9168,64.23,5.0328
CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3CCCCC3)c(Cc3ccccc3C(F)(F)F)sc21,6.45,,4,10.1772,,510.16,0,6,6,133.144,44,6.4521
CC(C)Cn1c(=O)n(C)c(=O)c2c(SCC(O)CO)c(Cc3ccccc3C(F)(F)F)sc21,3.47,,59,150.1137,,502.12,2,8,8,124.2306,84.46,3.4726
CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3cccc4ccccc34)sc21,4.64,0.001,58,147.5694,,468.15,1,7,8,135.3448,64.23,4.6362
CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3ccccc3C(F)(F)F)sc21,4.5,,43,109.4049,,486.13,1,7,8,122.8408,64.23,4.5018
CC(C)CN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(C=CC(=O)O)cc1,5.26,0.0051,40,101.772,,388.22,2,2,5,117.9635,56.33,5.2577
CC(C)CN1C(C)Cc2c(ccc3[nH]ncc23)C1c1c(F)cc(C=CC(=O)O)cc1F,4.93,0.0048,,,,425.19,2,3,5,115.6745,69.22,4.9309
CC(C)CN1C(C)Cc2c(ccc3[nH]ncc23)C1c1c(F)cc(OCCN2CC(CF)C2)cc1F,5.11,0.004,,,,486.26,1,4,8,130.4047,44.39,5.1132
CC(C)CN1C(C)Cc2c(ccc3[nH]ncc23)C1c1ccc(C=CC(=O)O)cc1,4.65,0.022,,,,389.21,2,3,5,115.7585,69.22,4.6527
CC(C)CN1C(C)Cc2c(ccc3[nH]ncc23)C1c1ccc(OCCN2CC(CF)C2)cc1,4.84,0.11,,,,450.28,1,4,8,130.4887,44.39,4.835
CC(C)CN1C(C)Cc2c(ccc3[nH]ncc23)C1c1ccc(OCCN2CC(CF)C2)cn1,4.23,0.19,,,,451.27,1,5,8,128.2837,57.28,4.23
CC(C)CN1C(C)Cc2cc(O)ccc2C1(C)c1ccc(C=CC(=O)O)cc1,4.66,0.015,18,45.7974,,379.21,2,3,5,112.3826,60.77,4.6561
CC(C)CN1C(C)Cc2cc(O)ccc2C1c1ccc(C=CC(=O)O)cc1,4.48,0.07,33,83.9619,,365.2,2,3,5,107.7716,60.77,4.482
CC(C)CN1C(C)Cc2ccccc2C1c1ccc(C=CC(=O)O)cc1,4.78,0.021,45,114.4935,,349.2,1,2,5,106.1068,40.54,4.7764
CC(C)CN1C(c2c(F)cc(C=CC(=O)O)cc2F)c2ccc(O)cc2CC1(C)C,5.15,0.005,33,83.9619,,415.2,2,3,5,112.3046,60.77,5.1503
CC(C)CN1C(c2ccc(C=CC(=O)O)cc2)c2ccc(O)cc2CC1(C)C,4.87,0.035,6,15.2658,,379.21,2,3,5,112.3886,60.77,4.8721
CC(C)CN1C(c2ccc(C=CC(=O)O)cc2)c2ccc3[nH]ncc3c2CC1(C)C,5.04,0.036,,,,403.23,2,3,5,120.3755,69.22,5.0428
CC(C)Cn1cc(C#N)c2cc(Oc3ccc(NC(=O)C4CCCN4)cc3)ccc21,4.65,0.0033,,,,402.21,2,5,6,117.6614,79.08,4.65178
CC(C)Cn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c3CCCC4O)cc2)cn1,3.48,0.051,,,,421.2,2,6,6,117.1621,97.35,3.484
CC(C)CN1CCC([S+]([O-])c2ccc(CNC(=O)c3cc4ccncc4o3)cc2)CC1,3.99,0.2,,,,439.19,1,5,7,122.3296,81.43,3.9858
CC(C)CN1CCc2c(ccc3[nH]ccc23)C1c1ccc(C=CC(=O)O)cc1,4.87,0.033,,,,374.2,2,2,5,113.3685,56.33,4.8692
CC(C)CN1CCc2c(ccc3[nH]ncc23)C1c1ccc(C=CC(=O)O)cc1,4.26,0.07,,,,375.19,2,3,5,111.1635,69.22,4.2642
CC(C)CN1CCc2cc(O)ccc2C1(C)c1ccc(C=CC(=O)O)cc1,4.27,0.009,40,101.772,,365.2,2,3,5,107.7876,60.77,4.2676
CC(C)CN1CCc2cccc3[nH]cc(c23)C1c1ccc(C=CC(=O)O)cc1,4.87,0.11,,,,374.2,2,2,5,113.3685,56.33,4.8692
CC(C)CNCc1c(C(=O)NC2CCCC(O)C2)noc1-c1ccc(C(F)(F)F)cc1,4.14,0.177,,,,439.21,3,5,7,109.2147,87.39,4.1393
CC(C)COc1ccc(-c2cn(C)c3cc(C(=O)NS(=O)(=O)C4CC4)c(F)cc23)cn1,3.64,0.024,,,,445.15,1,6,7,115.849,90.29,3.6362
CC(C)COc1ccc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)c(F)cc23)cn1,3.1,0.008,,,,419.13,1,6,6,108.751,90.29,3.1036
CC(C)COc1ncc(-c2cn(C)c3cc(C(=O)NS(C)(=O)=O)c(F)cc23)cc1Cl,3.76,0.001,,,,453.09,1,6,6,113.761,90.29,3.757
CC(C)CS(=O)(=O)NC1CCC(Nc2ncc3c(N4CCOCC4)n[nH]c3n2)CC1,1.49,0.33,,,,437.22,3,8,7,116.1429,125.13,1.488
CC(C)N(C)c1ccc(C2CC3(C)C(CCC3(O)C#CC(C)(C)C)C3CCC4=CC(=O)CCC4C23)cc1,7.15,0.14,,,,501.36,1,3,3,152.3788,40.54,7.1471
CC(C)N(C)Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1,4.81,0.001,,,,484.12,2,6,9,119.6102,74.33,4.8135
CC(C)N(Cc1ccccc1)C(=O)c1ccc2ccccc2c1,4.89,0.043,,,,303.16,0,1,4,95.3995,20.31,4.8906
CC(C)N(Cc1ccccc1)c1ncc2cc(-c3c(Cl)cccc3Cl)c(=O)n(C)c2n1,5.72,0.057,,,,452.12,0,5,5,127.996,51.02,5.7173
CC(C)N(CCC(O)c1ccc2ccccc2c1)Cc1ccccc1,5.17,0.1,,,,333.21,1,2,7,105.5128,23.47,5.1739
CC(C)N=C(O)C1CCC(n2c(N=C(O)c3cc(F)cc(F)c3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1,,0.037,,,,595.33,3,6,8,165.4104,106.47,7.0299
CC(C)N=C(O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1,,0.053,,,,577.34,3,6,8,164.5798,102.98,6.5068
CC(C)N1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1=O,3.13,0.022,,,,422.18,2,5,5,112.98,95.42,3.1288
CC(C)n1cc(S(=O)(=O)c2ccc(CNC(=O)c3cc4ccncc4o3)nc2)cn1,2.76,0.12,,,,425.12,1,8,6,107.48,119.98,2.763
CC(C)N1Cc2cc(C(F)(F)F)ncc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23,3.51,0.02,,,,528.19,1,7,3,130.6827,82.42,3.5064
CC(C)N1CCC(NC(=O)c2cc(-c3ccc(F)cc3F)on2)C(C(=O)NC2(c3ncccn3)CC2)C1,3.04,0.269,,,,510.22,2,7,7,129.0119,113.25,3.044
CC(C)N1CCCC1CNC(=O)c1cn(C2CCCC2)c(=O)c2c1c1ccccc1n2C,4.21,0.146,,,,434.27,1,5,5,129.3872,59.27,4.2109
CC(C)N1CCN(C(=O)C2CC23CCN(C2CCOCC2)CC3)CC1,1.82,0.87,,,,349.27,0,4,3,98.477,36.02,1.8201
CC(C)N1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)CC1.O=C(O)C=CC(=O)O,1.68,0.876,,,,447.24,2,6,6,119.5621,110.62,1.3968
CC(C)n1cnnc1-c1cccc(NC(=O)c2ccccc2F)n1,3.31,0.223,,,,325.13,1,5,4,87.9912,72.7,3.3124
CC(C)n1cnnc1-c1cccc(NC(=O)c2cnn(C)c2)n1,1.91,70,,,,311.15,1,7,4,84.7992,90.52,1.9068
CC(C)n1nc(-c2cnc(N)c(OC(F)(F)F)c2)cc1C1C2CN(C3COC3)CC21,3.05,0.16,,,,423.19,1,7,5,102.8394,78.43,3.0508
CC(C)n1nc(-c2cnc(N)nc2-c2ccccc2)ccc1=O,2.53,0.228,10,25.443,,307.14,1,6,3,89.7564,86.69,2.5304
CC(C)n1nc2c(c1-c1ccc(F)cc1)CCNCC2,2.96,0.3,,,,273.16,1,3,2,78.2837,29.85,2.9583
CC(C)n1ncc(C(=O)NC(Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1,2.92,0.0826,,,,484.12,2,7,8,109.2209,121.93,2.92448
CC(C)NC(=O)c1cc(-c2ccc(NC(=O)C(O)c3cc(F)cc(F)c3)cc2Cl)cnc1N,4.07,0.003,,,,474.13,4,5,6,121.6451,117.34,4.0727
CC(C)NC(=O)c1cc(F)ccc1CNC(=O)c1nc(C(C)(C)C)n(C)c(=O)c1O,1.99,0.01,,,,418.2,3,6,5,110.0152,113.32,1.9907
CC(C)NC(=O)C1CCC(n2c(=NC(=O)c3cc(F)cc(F)c3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1,5.23,0.037,,,,595.33,3,5,7,161.1127,102.72,5.2275
CC(C)NC(=O)C1CCC(n2c(=NC(=O)c3ccc(F)cc3)[nH]c3ccc(CN4CCC(C(C)(C)O)CC4)cc32)CC1,5.09,0.053,,,,577.34,3,5,7,161.1547,102.72,5.0884
CC(C)Nc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(C(F)(F)F)cc3)cc2)no1,5.76,0.084,,,,429.14,2,6,6,107.5924,88.86,5.7581
CC(C)Nc1nccc(-c2cnn3ncccc23)n1,2.01,0.15,,,,254.13,1,6,3,72.7717,68,2.0066
CC(C)NCc1c(C(=O)NC2CCCC(O)C2)noc1-c1ccc(C(F)(F)F)cc1,3.89,0.25,,,,425.19,3,5,6,104.6457,87.39,3.8917
CC(C)NCc1c(C(O)=NC2CCCC(O)C2)noc1-c1ccc(C(F)(F)F)cc1,,0.5,,,,425.19,3,5,6,106.3453,90.88,4.4665
CC(C)OC(=O)C(C)(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)(Br)C1O)Oc1ccccc1,2.65,0.193,,,,623.04,3,10,10,137.8217,158.18,2.6484
CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(Cl)(Br)C1O)Oc1ccccc1,2.26,0.113,,,,609.03,3,10,10,133.2047,158.18,2.2583
CC(C)OC(=O)C(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(F)(Br)C1O)Oc1ccccc1,1.99,0.43,,,,593.06,3,10,10,128.4597,158.18,1.989
CC(C)OC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1,4,,24.2,61.57206,,510.22,1,8,5,125.1622,104.04,3.998
CC(C)Oc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,,,87.1,221.60853,,507.24,1,8,7,142.6047,93.48,3.3545
CC(C)Oc1cc(-c2cn3c(-c4ccc5[nH]ncc5c4F)c(C(F)(F)F)nc3cn2)ccc1F,6.02,0.0008,,,,473.13,1,5,4,114.1927,68.1,6.0238
CC(C)Oc1cc(-n2cnc3ccc(NC(C)c4ccc(F)cn4)nc32)n[nH]1,3.64,0.06,,,,381.17,2,7,6,103.0074,93.54,3.638
CC(C)Oc1cc(-n2cnc3ccc(NC(CO)c4ccc(F)cn4)nc32)n[nH]1,2.61,0.081,,,,397.17,3,8,7,104.4192,113.77,2.6104
CC(C)Oc1cc(-n2cnc3cnc(NC(C)c4ncc(F)cn4)nc32)n[nH]1,2.43,0.31,,,,383.16,2,9,6,98.5974,119.32,2.428
CC(C)Oc1cc(Nc2nc(NC(C)c3ccc(F)cn3)ncc2Cl)n[nH]1,4.09,0.069,,,,391.13,3,7,7,100.9091,100.64,4.0911
CC(C)Oc1cc(Nc2nc3c(cc2F)ncn3C(CO)c2ccc(F)cn2)n[nH]1,2.94,0.058,,,,415.16,3,8,7,104.5402,113.77,2.9401
CC(C)Oc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,3.89,0.017,,,,455.21,3,5,5,124.8112,87.94,4.10087
CC(C)Oc1cc2c(OCC3CCC(=O)N3)nccc2cc1C(N)=O,1.78,0.29,,,,343.15,2,5,6,92.6846,103.54,1.7783
CC(C)Oc1ccc(NC(=O)c2cc(N(C)Cc3ccc(F)cc3)ncn2)cc1,4.29,0.0004,,,,394.18,1,5,7,110.6982,67.35,4.2916
CC(C)OCC1(C(=O)c2ccc(N)c(Cl)c2)CCCN1,2.65,0.39,,,,296.13,2,4,5,81.2506,64.35,2.6521
CC(C)S(=O)(=O)CC(C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.13,,20,50.886,,565.15,1,4,9,145.6436,91.75,6.1334
CC(C)S(=O)(=O)CC(C1CCC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.52,,20,50.886,,579.16,1,4,9,150.2606,91.75,6.5235
CC(C)S(=O)(=O)CC(N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1)C(C)(C)C,6.77,,6.3,16.02909,,581.18,1,4,8,152.3746,91.75,6.7695
CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccc(F)nc3)cc2C1,2.68,0.092,,,,334.12,1,3,4,88.0185,59.06,2.6827
CC(C)S(=O)(=O)NCC1CCC(N=C(O)Cn2ccc3cc(Cl)ccc32)CC1,3.3,0.004,,,,425.15,2,4,7,114.8163,83.69,4.1378
CC(C)SCC(ON=C(C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O,0.27,0.0021,,,,606.09,5,15,11,139.524,235.97,0.2735
CC(c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1,3.81,0.12,,,,471.2,0,6,5,126.7095,66.23,3.807
CC(c1cc(C(=O)N(C)CCO)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1,3.17,0.17,,,,501.21,1,7,7,132.7383,86.46,3.1695
CC(c1cc(C(=O)N2CCC(O)CC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1,3.7,0.17,,,,527.22,1,7,5,139.8363,86.46,3.7021
CC(c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1,4.34,,12,30.5316,,497.21,0,6,5,133.8295,66.23,4.3412
CC(c1cc(OCC(F)F)ccn1)n1cnc2c(N)nc(Cl)nc21,2.71,0.22,,,,354.08,1,7,5,84.2944,91.74,2.7101
CC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCO)(c2ccc(F)cc2)OC1=O,2.77,0.008,3.72,9.464796,,455.17,1,3,6,117.7938,49.77,5.9521
CC(c1ccc(-c2ccn(C)c(=O)c2)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O,5.01,0.084,,,,460.24,1,5,6,132.3728,71.77,5.0121
CC(c1ccc(F)cc1)N1C(=O)OC(Cc2ccccc2)(c2nc3c(C(F)(F)F)cccc3[nH]2)C1=O,5.9,0.002,,,,497.14,1,4,5,121.0617,75.29,5.8988
CC(c1ccc(F)cc1)N1C(=O)OC(Cc2ccccc2)(c2nc3c(NS(C)(=O)=O)cccc3[nH]2)C1=O,4.25,0.058,,,,522.14,2,6,7,134.5262,121.46,4.2515
CC(c1ccc(F)cc1)N1C(=O)OC(Cc2ccccc2)(c2nc3cc(C(F)(F)F)ccc3[nH]2)C1=O,5.9,0.002,,,,497.14,1,4,5,121.0617,75.29,5.8988
CC(c1ccc(F)cc1)N1C(=O)OC(Cc2ccccc2)(c2nc3cc(-c4cc[nH]n4)ccc3[nH]2)C1=O,5.27,0.04,,,,495.17,2,5,6,133.6414,103.97,5.2701
CC(c1ccc(F)cc1)N1C(=O)OC(Cc2ccccc2)(c2nc3cc(-c4cccnc4)ccc3[nH]2)C1=O,5.94,0.002,,,,506.18,1,5,6,139.2907,88.18,5.942
CC(c1ccc(F)cc1)N1C(=O)OC(Cc2ccccc2)(c2nc3cc(Cl)ccc3[nH]2)C1=O,5.53,0.002,,,,463.11,1,4,5,121.0697,75.29,5.5334
CC(c1ccc(F)cc1)N1C(=O)OC(Cc2ccccc2)(c2nc3cc(N4CCOCC4)ccc3[nH]2)C1=O,4.72,0.093,,,,514.2,1,6,6,139.0917,87.76,4.7166
CC(c1ccc(F)cc1)N1C(=O)OC(Cc2ccccc2)(c2nc3cc(NS(C)(=O)=O)ccc3[nH]2)C1=O,4.25,0.034,,,,522.14,2,6,7,134.5262,121.46,4.2515
CC(c1ccc2ccc(OC3CCC(C(F)(F)F)CC3)c(C(F)(F)F)c2c1)N1C2CCC1CC(C(=O)O)C2,7.75,0.0066,,,,543.22,1,3,5,128.8028,49.77,7.7471
CC(c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1)N(C)C,1.58,0.075,,,,334.14,3,6,5,85.0338,98.58,1.5795
CC(c1nc(O)c2cnn(C3CCOCC3)c2n1)N1CC(Oc2ccccc2)C1,,0.23,,,,395.2,1,8,5,106.9238,85.53,2.7076
CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccccc2)C1,2.3,0.23,,,,395.2,1,7,5,108.0847,85.27,2.2953
CC(c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1,,,5.13,13.052259,,650.14,0,7,7,156.7568,102.23,5.5491
CC(c1nnc(-c2ccccc2)o1)N1CC(C)(C)C(Oc2ccc(C#N)c(C(F)(F)F)c2)C1=O,5,0.018,,,,470.16,0,6,5,114.218,92.25,5.00408
CC(c1nnc2c(F)cc(-c3cnn(C)c3)cn12)n1ccc2ncccc2c1=O,2.59,0.478,,,,389.14,0,8,3,104.963,82.9,2.5881
CC(CC1(C2CC2)NC(=O)NC1=O)C(=O)N1CCN(c2ccc(F)c(F)c2)C(C)C1,2.02,0.33,,,,420.2,2,4,5,105.6564,81.75,2.0163
CC(Cc1cccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1)NCC(O)c1ccc(O)c(CO)c1,,,21.9,55.72017,,492.3,5,5,10,139.3498,101.82,3.7662
CC(CC1CN(c2ccc(C#CC3CC3)cc2)C(=O)O1)(C(=O)NO)S(C)(=O)=O,1.47,0.14,,,,406.12,2,6,5,101.454,113.01,1.4721
CC(CCc1cc(-c2ccccc2)no1)(C(=O)NO)S(C)(=O)=O,1.58,0.013,,,,338.09,2,6,6,83.438,109.5,1.5829
CC(CCc1cc(-c2ccccc2)on1)(C(=O)NO)S(C)(=O)=O,1.58,0.016,,,,338.09,2,6,6,83.438,109.5,1.5829
CC(CCc1ccc(-c2ccccc2)cc1)(C(=O)NO)S(C)(=O)=O,2.59,0.0215,,,,347.12,2,4,6,93.377,83.47,2.5949
CC(CCc1ccc(-c2ccccc2)cc1)(C(O)=NO)S(C)(=O)=O,2.59,0.022,,,,347.12,2,4,6,95.2981,86.96,3.4352
CC(CCn1cc(-c2ccccc2)cn1)(C(=O)NO)S(C)(=O)=O,1.25,0.048,,,,337.11,2,6,6,85.458,101.29,1.2489
CC(CCn1ccc(-c2ccc(-n3nccn3)cc2)cc1=O)(C(=O)NO)S(C)(=O)=O,0.79,0.25,,,,431.13,2,9,7,108.85,136.18,0.7948
CC(CCn1ccc(-c2ccccc2)cc1=O)(C(=O)NO)S(C)(=O)=O,1.21,0.14,,,,364.11,2,6,6,93.933,105.47,1.2141
CC(CCNC(=O)c1c(Cl)cncc1Cl)N1CCC(N(Cc2cccc(C#N)c2)c2ccc(OC(F)(F)F)cc2)CC1,6.84,0.001,,,,619.17,1,6,10,155.7292,81.49,6.83828
CC(CCNCC12CC3CC(CC(C3)C1)C2)Nc1c(F)cnc2cc(Cl)ccc12,6.02,,8.9,22.64427,,415.22,2,3,7,117.8874,36.95,6.0238
CC(CCO)n1nc(-c2ccc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N,2.87,0.05,,,,380.18,3,6,7,108.1631,116.39,2.869
CC(CCO)n1nc(-c2cnc3cc(OC4CC4)ccc3c2)c(C(N)=O)c1N,2.26,0.49,,,,381.18,3,7,7,105.9581,129.28,2.264
CC(CF)CN1C(C)Cc2cc(O)ccc2C1c1c(F)cc(C=CC(=O)O)cc1F,4.71,0.009,170,432.531,,419.17,2,3,6,107.9886,60.77,4.7098
CC(CF)CN1C(C)Cc2cc(O)ccc2C1c1ccc(C=CC(=O)O)cc1,4.43,0.026,100,254.43,,383.19,2,3,6,108.0726,60.77,4.4316
CC(CF)CN1C(c2c(F)cc(C=CC(=O)O)cc2F)c2ccc(O)cc2CC1(C)C,5.1,0.002,39,99.2277,,433.19,2,3,6,112.6056,60.77,5.0999
CC(CF)CN1C(c2ccc(C=CC(=O)O)cc2)c2ccc(O)cc2CC1(C)C,4.82,0.01,14,35.6202,,397.21,2,3,6,112.6896,60.77,4.8217
CC(CN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1)C(=O)O,4.88,0.015,23,58.5189,,382.14,2,2,4,108.2655,56.33,4.878
CC(CN1CCC(n2c(=O)[nH]c3cc(Br)ccc32)CC1)NC(=O)C1CC1c1ccccc1,4.04,0.02,,,,496.15,2,4,6,129.8644,70.13,4.0374
CC(CN1CCC2(CC1)C(=O)NCC2c1ccc(F)cc1)NC(=O)c1cc2ccccc2[nH]1,3.42,0.00136,,,,448.23,3,3,5,125.4846,77.23,3.4211
CC(CN1CCC2(CC1)C(=O)NCC2c1ccc(F)cc1)NC(=O)c1ccc2ccccc2c1,4.09,0.00045,,,,459.23,2,3,5,131.1339,61.44,4.093
CC(CN1CCOCC1)Nc1ccc2cc(-n3cnc4cnc5cnc(-c6ccncc6)cc5c43)ccc2n1,4.71,0.03,,,,516.24,1,9,6,153.0417,93.88,4.7115
CC(CN1CCOCC1)Nc1nc2ccc(-n3cnc4cnc5cnc(-c6ccncc6)cc5c43)cc2s1,4.77,0.02,,,,522.2,1,10,6,150.9187,93.88,4.773
CC(Cn1ncnn1)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1,1.89,0.967,,,,414.14,1,10,6,102.1127,112.64,1.8861
CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12,,,4.92,12.517956,,413.08,4,9,7,101.7407,117.18,2.3942
CC(CO)CN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(C=CC(=O)O)cc1,4.23,0.046,26,66.1518,,404.21,3,3,6,119.3753,76.56,4.2301
CC(CO)CONC(=O)c1ncc2cncn2c1Nc1ccc(I)cc1F,2.51,0.14,,,,485.04,3,7,7,105.0547,100.78,2.5064
CC(CO)NC(=O)c1c[nH]c2ncc(-c3nn(C)c4cc(Cl)ccc34)nc12,2.28,0.008,,,,384.11,3,6,4,102.6207,108.72,2.2756
CC(CO)Nc1cc(C(=O)NS(C)(=O)=O)nc(SCc2ccccc2)n1,1.25,0.07,,,,396.09,3,8,8,100.5155,121.28,1.251
CC(CO)Nc1cc(C(=O)O)nc(SCc2ccccc2)n1,2.26,0.01,,,,319.1,3,6,7,85.1648,95.34,2.2598
CC(CO)Nc1cc(NS(=O)(=O)c2cn(C)cn2)nc(SCc2cccc(Cl)c2F)n1,2.89,0.019,,,,486.07,3,9,9,117.19,122.03,2.8884
CC(CO)Nc1cc(NS(=O)(=O)c2cn(C)cn2)nc(SCc2cccc(F)c2F)n1,2.37,0.021,,,,470.1,3,9,9,112.138,122.03,2.3741
CC(CO)Nc1cc(NS(=O)(=O)N(C)C)nc(SCc2ccccc2)n1,1.78,0.019,,,,397.12,3,7,9,104.435,107.45,1.7799
CC(CO)Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(Cl)c2F)n1,2.72,,2.4,6.10632,,461.08,3,7,9,111.906,107.45,2.7165
CC(CO)Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1,2.2,0.01,3.1,7.88733,,445.11,3,7,9,106.854,107.45,2.2022
CC(CO)Nc1cc(NS(=O)(=O)N2CCCC2)nc(SCc2cccc(F)c2F)n1,2.59,0.006,12,30.5316,,459.12,3,7,9,111.471,107.45,2.5923
CC(CO)Nc1cc(NS(=O)(=O)N2CCCCC2)nc(SCc2cccc(F)c2F)n1,2.98,0.014,30,76.329,,473.14,3,7,9,116.088,107.45,2.9824
CC(CO)Nc1cc(NS(=O)(=O)N2CCNCC2)nc(SCc2cccc(Cl)c2F)n1,1.92,0.037,,,,490.1,4,8,9,120.1587,119.48,1.916
CC(CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(Cl)c2F)n1,2.34,0.015,8,20.3544,,491.09,3,8,9,118.108,116.68,2.343
CC(CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(F)c2F)n1,1.83,0.03,4.6,11.70378,,475.12,3,8,9,113.056,116.68,1.8287
CC(CO)Nc1cc(NS(C)(=O)=O)nc(SCc2ccccc2)n1,1.93,0.019,,,,368.1,3,7,8,96.672,104.21,1.9331
CC(CO)Nc1nc(SCc2cccc(Cl)c2F)nc2[nH]c(=O)sc12,3.26,0.0008,19.91,50.657013,,400.02,3,7,6,99.1772,90.9,3.2571
CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)c(C#N)cc12,2.55,0.017,,,,403.09,3,7,6,100.9632,114.69,2.55298
CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12,2.08,0.012,23.22,59.078646,,379.09,3,7,6,94.0432,103.79,2.0763
CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)sc12,2.74,0.00295,15,38.1645,,384.05,3,7,6,94.1252,90.9,2.7428
CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(N)nc12,2.3,0.023,,,,366.11,4,7,6,92.1856,112.74,2.2983
CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]ncc12,,,17.78,45.237654,,351.1,3,6,6,87.7732,86.72,2.7161
CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)cnc12,2.37,0.052,,,,378.11,3,8,6,95.6299,109.84,2.3652
CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12,3.03,0.026,7.59,19.311237,,383.07,3,8,6,95.7119,96.95,3.0317
CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(NS(C)(=O)=O)sc12,2.82,0.011,,,,461.05,3,9,8,109.766,117.1,2.821
CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(O)sc12,2.74,0.003,,,,384.05,3,8,6,92.9643,91.16,3.1551
CC(CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12,2.46,0.0027,19.45,49.486635,,348.07,3,7,6,94.2092,90.9,2.4646
CC(CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12,2.75,0.055,,,,347.09,3,8,6,95.7959,96.95,2.7535
CC(CO)Nc1nc(SCc2ccccc2F)nc2[nH]c(=O)sc12,2.6,0.0016,30.12,76.634316,,366.06,3,7,6,94.1672,90.9,2.6037
CC(CO)Nc1nc(SCc2ccccc2F)nc2nc(N)sc12,,,5.75,14.629725,,365.08,3,8,6,95.7539,96.95,2.8926
CC(CO)Nc1nc(SCc2ccco2)nc2[nH]c(=O)sc12,2.06,0.018,27.3,69.45939,,338.05,3,8,6,86.4752,104.04,2.0576
CC(CO)Nc1nc(SCc2ccco2)nc2nc(N)sc12,2.35,0.12,,,,337.07,3,9,6,88.0619,110.09,2.3465
CC(CO)Nc1ncc2c(n1)CN(C(=O)NC(C)c1ccc(C(F)(F)F)c(F)c1)CC2,3.26,0.013,,,,441.18,3,5,5,104.6652,90.38,3.2561
CC(CO)Nc1ncc2c(n1)CN(C(=O)NC(C)c1ccc(Cl)c(Cl)c1)CC2,3.41,0.03,,,,423.12,3,5,5,109.7252,90.38,3.405
CC(COc1ccn(-c2ccc(F)cc2)c(=O)c1)Oc1ccccc1,3.82,0.1,,,,339.13,0,4,6,94.024,40.46,3.8229
CC(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.08,,0.7,1.78101,,541.11,1,5,7,135.3596,100.98,5.0797
CC(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.74,,4.1,10.43163,,539.13,1,4,8,138.5936,91.75,5.7433
CC(CS(C)(=O)=O)N=c1[nH][nH]c2nc(Oc3ccc(F)cc3F)ncc12,,0.187,,,,383.09,2,6,5,89.4072,113.09,1.6903
CC(CS(C)(=O)=O)Nc1ncc2cc(Oc3ccc(F)cc3F)c(=O)n(C)c2n1,2.24,0.96,,,,424.1,1,8,6,104.0065,103.18,2.244
CC(F)(F)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12,3.95,0.003,,,,315.09,2,5,3,80.7484,79.63,3.9544
CC(F)(F)CN1Cc2cc(C(F)(F)F)ncc2C2=CN=C(NCc3c(F)ccc4c3CCO4)N3C=NC(C1=O)C23,3.75,0.01,,,,564.17,1,7,4,131.0347,82.42,3.7532
CC(F)(F)COc1ncncc1CNc1ncc(C#N)c(NC2CCC(O)C(C)(C)C2)n1,3.14,0.16,,,,447.22,3,9,8,113.2712,128.87,3.13588
CC(N)C(NC(=O)c1ccc(C#Cc2ccccc2)cc1)C(=O)NO,1.04,0.081,,,,337.14,4,4,4,93.6968,104.45,1.0374
CC(N)C1CCN(c2c(F)cc3cc(C(=O)O)c(=O)n4c3c2OCC4C)C1,1.97,0.8,,,,375.16,2,6,3,99.3007,97.79,1.9657
CC(N)CNc1nc(-c2ccncc2)cc2cnccc12,2.45,0.42,,,,279.15,2,5,4,84.9081,76.72,2.4509
CC(N=c1ccc2ncn(-c3cc(C4CC4)[nH]n3)c2[nH]1)c1ncc(F)cn1,3.12,0.16,,,,364.16,2,6,4,95.5094,100.43,2.5451
CC(NC(=O)C(F)(F)F)C(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccccc1,5.35,0.0001,,,,457.14,1,4,6,114.4987,56.15,5.3517
CC(NC(=O)c1c(N)nn2cccnc12)c1cc2cccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1,3.24,0.011,,,,528.2,2,9,4,152.0136,125.13,3.2399
CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C#N,2.5,0.066,,,,297.16,2,4,4,82.1859,94.46,2.50338
CC(NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O,1.72,0.116,,,,288.16,3,4,4,79.0897,90.9,1.7245
CC(NC(=O)c1cc(F)cc(CN2C(=N)NC(C)(C(C)C)CC2=O)c1)c1ccccc1,3.99,0.058,,,,424.23,3,3,6,117.9956,85.29,3.98807
CC(NC(=O)c1ccc(C#Cc2cccc(F)c2)cn1)C(C)(C)O,2.51,0.973,,,,326.14,2,3,3,89.843,62.22,2.5097
CC(NC(=O)c1ccc(C#N)cc1)C1C2CC(n3cnc4cc(F)c(F)cc43)CC21,4.2,0.06,,,,406.16,1,4,4,106.4752,70.71,4.20178
CC(NC(=O)c1ccc(C(F)(F)F)cc1Cl)C1(N2CCN(S(=O)(=O)c3cn(C)nn3)CC2)CCC(F)(F)CC1.Cl,3.56,0.12,,,,634.13,1,7,6,138.111,100.43,3.982
CC(NC(=O)c1ccc(Cl)cc1)C1C2CC(c3ccnc4ccc(F)cc34)CC21,5.59,0.01,,,,408.14,1,2,4,112.5262,41.99,5.5854
CC(NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)c1cccc(Cl)c1,4.96,0.029,,,,437.13,1,3,4,117.9677,62.3,4.9581
CC(NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2C(=O)OC1CC1,3.76,0.094,,,,383.16,1,4,4,101.6882,71.53,3.7633
CC(NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1ccnc(C(F)(F)F)n1,4.6,0.05,,,,445.15,1,5,4,108.8792,71.01,4.6048
CC(NC(=O)C1CN(C2CCCCC2)CCC1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccc1,5.25,0.016,,,,536.26,2,5,7,142.6619,87.47,5.2502
CC(NC(=O)C1CN(C2CCCCC2)CCC1NC(=O)c1cc(-c2ccc(F)cc2F)on1)c1ccccn1,4.65,0.069,,,,537.26,2,6,7,140.4569,100.36,4.6452
CC(NC(=O)CNC(=O)c1cccc(Cl)c1)c1ccccc1,2.95,0.1,,,,316.1,2,2,5,86.7849,58.2,2.9472
CC(NC(=O)CO)C(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(S(C)(=O)=O)cc1,3.19,0.04,,,,497.14,2,7,8,128.6393,110.52,3.1852
CC(NC(=O)N1CCc2cnc(Nc3ccnn3C)nc2C1)c1ccc(Cl)c(Cl)c1,4.09,0.01,,,,445.12,2,6,4,116.0454,87.97,4.0894
CC(NC(=O)N1CCc2cnc(NC3CCOCC3)nc2C1)c1ccc(Cl)c(F)c1,3.69,0.095,,,,433.17,2,5,4,111.9664,79.38,3.6889
CC(NC(=O)N1CCc2cnc(Nc3cnn(C)c3)nc2C1)c1ccc(Cl)c(Cl)c1,4.09,0.018,,,,445.12,2,6,4,116.0454,87.97,4.0894
CC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CC(NC(=O)CC(N)Cc2cc(F)c(F)cc2F)CC1C(=O)O,1.6,0.707,,,,578.24,5,6,13,141.0814,162.06,1.5982
CC(Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1,3.35,0.13,2.8,7.12404,,478.27,2,8,10,136.5806,115.49,3.3482
CC(Nc1cc(Cl)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,4.81,,18,45.7974,,489.12,1,6,5,132.0332,75.02,4.8113
CC(Nc1cc(F)c(F)c(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.82,,13,33.0759,,475.18,1,7,5,120.8652,79.18,2.8233
CC(Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,4.3,0.06,12,30.5316,,473.15,1,6,5,126.9812,75.02,4.297
CC(Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,3.2,,19,48.3417,,473.16,1,7,5,125.9592,79.18,3.1985
CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,3.78,0.19,4,10.1772,,457.18,1,6,5,121.9292,75.02,3.7827
CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.68,0.12,11,27.9873,,457.19,1,7,5,120.9072,79.18,2.6842
CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12,2.05,,10,25.443,,487.2,2,8,7,126.936,99.41,2.0467
CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12,4.32,,6,15.2658,,483.2,1,6,5,129.0492,75.02,4.3169
CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCCCC2)cc2c(=O)cc(N3CCOCC3)oc12,4.71,,21,53.4303,,497.21,1,6,5,133.6662,75.02,4.707
CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCN(C)CC2)cn2c(=O)cc(N3CCOCC3)nc12,2.37,,6,15.2658,,512.23,1,8,5,136.2902,82.42,2.37
CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCOCC2)cn2c(=O)cc(N3CCOCC3)nc12,2.45,,6,15.2658,,499.2,1,8,5,129.6122,88.41,2.4548
CC(Nc1cc(F)cc(F)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,3.92,0.27,,,,475.17,1,6,5,121.8872,75.02,3.9218
CC(Nc1cc(F)cc(F)c1F)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.82,,15,38.1645,,475.18,1,7,5,120.8652,79.18,2.8233
CC(Nc1cc(F)ccc1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,3.78,,6,15.2658,,457.18,1,6,5,121.9292,75.02,3.7827
CC(Nc1ccc(F)c(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,4.3,,8,20.3544,,473.15,1,6,5,126.9812,75.02,4.297
CC(Nc1ccc(F)c(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,3.78,0.27,,,,457.18,1,6,5,121.9292,75.02,3.7827
CC(Nc1ccc(F)c(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.68,0.14,9,22.8987,,457.19,1,7,5,120.9072,79.18,2.6842
CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.55,0.21,3,7.6329,,439.2,1,7,5,120.9492,79.18,2.5451
CC(Nc1ccc2ncn(-c3cc(C4CC4)[nH]n3)c2n1)c1ncc(F)cn1,3.12,0.16,,,,364.16,2,7,5,97.0134,97.2,3.1232
CC(Nc1cccc(Cl)c1F)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,4.3,0.15,,,,473.15,1,6,5,126.9812,75.02,4.297
CC(Nc1cccc(Cl)c1F)c1cc(C(=O)NCCN(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.79,0.033,,,,516.21,2,8,8,138.8289,91.21,2.7881
CC(Nc1cccc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.55,,45,114.4935,,439.2,1,7,5,120.9492,79.18,2.5451
CC(Nc1cccc(F)c1F)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.68,,9,22.8987,,457.19,1,7,5,120.9072,79.18,2.6842
CC(Nc1ccccc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.41,,4.3,10.94049,,421.21,1,7,5,120.9912,79.18,2.406
CC(Nc1nc(C(=O)N2CCCC2)c2sccc2n1)c1cccnc1,3.5,0.15,,,,353.13,1,6,4,98.8272,71.01,3.4954
CC(Nc1nc(-c2cccc(C(=O)O)c2)cnc1N)c1ccccc1,3.6,0.01,,,,334.14,3,5,5,97.3194,101.13,3.5971
CC(Nc1nc(N)nc(N)c1C#N)c1c(-c2ccccc2)c(=O)n2cc(F)ccc2c1-c1ccc(F)cc1,4.91,0.0114,,,,509.18,3,8,5,142.0645,135.12,4.91088
CC(Nc1nc(Nc2cc(C3CC3)[nH]n2)cnc1C#N)c1ccc(F)cn1,,,7.94,20.201742,,364.16,3,7,6,96.8251,115.2,3.39958
CC(Nc1nc2c(cnn2C(C)(C)C)c(=O)n1Cc1ccc(F)cc1)c1ccc(Cl)cc1,5.36,0.001,,,,453.17,1,6,5,125.7757,64.74,5.3619
CC(Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCC(F)C1,1.61,0.24,,,,362.19,2,6,4,94.8314,95.91,1.6055
CC(Nc1ncc(Br)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1,4.9,0.01,,,,416.08,3,5,6,102.0151,78.52,4.8954
CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cc(F)cc(F)c1,3.86,0.12,,,,409.13,2,7,4,104.1411,105.44,3.85978
CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccc(F)cc1,3.72,0.11,,,,391.14,2,7,4,104.1831,105.44,3.72068
CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(F)c1,3.72,0.12,,,,391.14,2,7,4,104.1831,105.44,3.72068
CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccc(S(C)(=O)=O)c1,2.99,0.4,,,,451.12,2,9,5,117.3349,139.58,2.98508
CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccc1,3.58,0.07,,,,373.15,2,7,4,104.2251,105.44,3.58158
CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1ccccn1,2.98,0.27,,,,374.14,2,8,4,102.0201,118.33,2.97658
CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cccnc1,2.98,0.36,,,,374.14,2,8,4,102.0201,118.33,2.97658
CC(Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1-c1cncc(F)c1,3.12,0.3,,,,392.13,2,8,4,101.9781,118.33,3.11568
CC(Nc1ncnc(N)c1C#N)c1nn2ccc(C#N)c2c(=O)n1-c1ccccc1,1.77,0.05,,,,397.14,2,10,4,108.7011,150.71,1.77386
CC(Nc1ncnc2[nH]cnc12)c1cc(Cl)c2cccnc2c1-c1cccc(F)c1,5.53,0.014,,,,418.11,2,5,4,115.8684,79.38,5.5337
CC(Nc1ncnc2[nH]cnc12)c1cc(Cl)c2ccnnc2c1-c1cccc(F)c1,4.93,0.059,,,,419.11,2,6,4,113.6634,92.27,4.9287
CC(Nc1ncnc2[nH]cnc12)c1cc2ccc(F)cc2nc1-c1ccccn1,4.28,0.16,,,,385.15,2,6,4,108.6534,92.27,4.2753
CC(Nc1ncnc2[nH]cnc12)c1ccc2cccnc2c1-c1cccc(F)c1,4.88,0.1,,,,384.15,2,5,4,110.8584,79.38,4.8803
CC(NCc1c(C(=O)NC2CCCC(O)C2)noc1-c1ccc(C(F)(F)F)cc1)C(F)(F)F,4.43,0.048,,,,479.16,3,5,6,105.0267,87.39,4.4341
CC(NS(=O)(=O)C1CC1)C(Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1ccc(S(C)(=O)=O)cc1,4.16,0.016,,,,543.13,1,7,9,138.4883,107.36,4.1585
CC(NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)C2)c(Cl)c1Cl)C(F)(F)F,4.33,0.064,,,,652.04,3,7,8,137.507,128.7,4.3279
CC(NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F,4.72,0.081,,,,666.06,3,7,8,142.124,128.7,4.718
CC(NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F,4.42,0.095,,,,648.07,3,7,8,142.073,128.7,4.4208
CC(NS(=O)(=O)c1ccc(-c2sc(-c3nnc(C(C)(C)O)o3)nc2C(=O)N2CCC(F)(F)CC2)c(Cl)c1Cl)C(F)(F)F,5.49,0.077,,,,677.04,2,9,7,142.0298,138.52,5.4947
CC(NS1(=O)=NC(=O)c2ccccc21)c1ccccc1,2.93,0.0515,,,,286.08,1,2,3,77.6016,58.53,2.9331
CC(O)(c1ccc(C(=O)N(C2CC2)C2CCN(CC3(C(N)=O)CC3)CC2)cc1)C(F)(F)F,2.79,0.48,,,,453.22,2,4,7,111.5827,86.87,2.7909
CC(O)(c1ccc(C(=O)N(C2CCC(CC3(C(N)=O)CC3)CC2)C2CC2)cc1)C(F)(F)F,4.28,0.12,,,,452.23,2,3,7,112.4837,83.63,4.2754
CC(O)(Cc1nc(CC2(C(F)(F)F)CC2)c[nH]1)c1ccc(-n2cccn2)cc1,3.93,0.032,,,,390.17,2,4,6,96.8525,66.73,3.9306
CC(O)(CO)CNc1cc(Nc2cccc(-c3ccc(C(F)(F)F)cc3F)c2)nn2c(C(N)=O)cnc12,3.55,0.01,,,,518.17,5,8,8,127.8249,137.8,3.5519
CC(O)=Nc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1,,0.01,,,,371.15,2,7,4,106.5775,103.53,3.72708
CC(O)C(NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO,,,15.14,38.520702,,437.2,4,6,6,117.8242,111.13,0.9032
CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CC(C(=O)N4CCC(N=C(O)CNC(=N)N)C4)N(C)C3)C(C)C12,,0.9,,,,537.24,6,8,8,137.0102,195.88,-1.01353
CC(O)CN1C(=O)c2c3c(c(O)c(=O)n2C12CCC1CC12)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3,2.46,0.025,,,,501.15,2,6,4,123.7436,103.08,2.4642
CC(O)CONC(=O)c1ncc2cncn2c1Nc1ccc(I)cc1F,2.26,0.1,,,,471.02,3,7,6,100.4857,100.78,2.2588
CC(OC(=O)N1CCC(OC2CCC(Oc3cnc(S(C)(=O)=O)cn3)CC2)CC1)C(F)(F)F,3.14,0.025,,,,495.17,0,8,6,109.4918,107.92,3.1385
CC(Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,3.75,,7,17.8101,,458.17,0,6,5,118.9345,72.22,3.7496
CC(Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,5.82,0.052,,,,544.18,1,7,7,139.0989,82.61,5.8177
CC(Oc1cc(-n2cnc3ccc(OC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl,5.45,0.085,,,,510.15,1,7,7,139.1069,82.61,5.4523
CC(Oc1cc(-n2cnc3ccc(OC4CCNCC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,5.48,0.034,,,,530.16,2,7,7,134.4716,91.4,5.4755
CC(Oc1cc(-n2cnc3ccc(OCC(O)CN4CCCC4)cc32)sc1C(N)=O)c1ccccc1Cl,4.81,0.038,,,,540.16,2,8,10,145.1357,102.84,4.8148
CC(Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1C(F)(F)F,6.07,0.023,,,,558.19,1,7,8,143.6679,82.61,6.0653
CC(Oc1cc(-n2cnc3ccc(OCC4CCN(C)CC4)cc32)sc1C(N)=O)c1ccccc1Cl,5.7,0.021,,,,524.16,1,7,8,143.6759,82.61,5.6999
CC(Oc1cc(-n2cnc3ccc(OCCCN(C)C)cc32)sc1C(N)=O)c1ccccc1Cl,5.31,0.026,,,,498.15,1,7,10,136.6259,82.61,5.3098
CC(Oc1cc2c(cc1Cl)N(CCC(=O)O)C(=O)CO2)c1ccccn1.NC(CO)(CO)CO,3.08,0.075,,,,497.16,5,9,9,123.0086,175.67,0.7359
CC(Oc1cc2cc(F)cc(F)c2nc1N)c1cc(C(=O)O)ccc1-n1cccn1,4.12,0.027,,,,410.12,2,6,5,105.6377,103.26,4.1191
CC(Oc1cc2cc(F)ccc2nc1N)c1[nH]c(=O)ccc1-n1cccn1,2.97,0.162,,,,365.13,2,6,4,99.3411,98.82,2.9701
CC(Oc1cc2cnn(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO,3.7,0.099,,,,466.16,5,9,9,118.4516,163.95,1.3602
CC(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ccc(Cl)cn1.NC(CO)(CO)CO,3.91,0.01,,,,517.1,5,10,9,124.2026,181.27,1.5718
CC(Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1cccnn1,2.65,0.319,,,,363.06,1,7,6,88.8118,107.45,2.6526
CC(Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccc(Cl)cn1.NC(CO)(CO)CO,4.69,0.002,,,,501.11,5,9,9,121.4416,172.16,2.3476
CC(Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO,4.03,0.022,,,,467.15,5,9,9,116.4316,172.16,1.6942
CC(Oc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)C(C)C1)C(=O)O,,,4.7,11.95821,,464.13,1,4,7,120.7858,70.08,4.1207
CC(OC1CCC2(CC1)COC(C)(C)C2)c1nc(-c2cc(F)c(CS(C)(=O)=O)c(F)c2)no1,4.76,0.035,,,,484.18,0,7,6,117.0348,91.52,4.7649
CC(Oc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2)C(N)=O,2.46,0.002,,,,514.13,3,8,7,130.2437,153.08,2.4599
CC(Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4ccccn4)c3)c12)C(=O)N(C)C,4.02,0.87,,,,467.21,1,8,7,134.6767,98.06,4.0219
CC(Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N1CCOCC1,3.85,0.78,33,83.9619,,515.17,1,10,7,141.2587,107.29,3.854
CC(Oc1ccccc1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12,1.74,0.26,,,,452.21,1,8,7,124.0253,96.61,1.7354
CC(ON=C(C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O,-0.85,0.0041,,,,532.07,5,14,8,117.604,235.97,-0.8482
CC(ON=C(C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1nc(N)sc1Cl)c1cc(=O)c(O)cn1O,-0.19,0.002,,,,566.03,5,14,8,122.614,235.97,-0.1948
CC(ON=C(C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1nsc(N)n1)c1cc(=O)c(O)cn1O,-1.45,0.0037,,,,533.06,5,15,8,115.399,248.86,-1.4532
CC[Si](CC)(CC)c1ccc(N2C(c3ccc(NC(=O)C4CCCN4C(=O)C(NC(=O)OC)C(C)C)cc3)CCC2c2ccc(NC(=O)C3CCCN3C(=O)C(NC(=O)OC)C(C)C)cc2)cc1,,0.0001,,,,951.53,4,9,17,268.4148,178.72,8.1051
CC=CCC(C)C(O)C1C(=O)NC(CC)C(=O)N(C)C(SCCN(C)C)C(=O)N(C)C(CC(C)(C)O)C(=O)NC(C(C)C)C(=O)N(C)C(CC(C)C)C(=O)NC(C)C(=O)NC(C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(CC(C)C)C(=O)N(C)C(C(C)C)C(=O)N1C,None,0.23,,,,1320.88,6,15,19,359.8374,302.27,3.0048
CC=CCC(C)C(OC)C(C)C(O)CC1OC(=O)C=CC1CC,3.5,0.13,,,,324.23,1,4,9,91.9808,55.76,3.4986
CC1(C#N)CN(c2cc(COc3ccc(F)c(F)c3F)nc(-c3ccccn3)n2)C1,3.88,0.048,,,,411.13,0,6,5,101.844,74.93,3.88478
CC1(C(=O)NC(Cc2ccc(-c3ccccc3C#N)cc2)C(=O)O)CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1,4.89,0.005,,,,585.09,2,5,8,147.8563,127.57,4.88738
CC1(C(=O)O)CCC(CC(=O)N2CCc3c(n(Cc4ccc(F)cc4F)c4ncccc34)C2)CC1,4.92,0.009,,,,481.22,1,4,5,126.6318,75.43,4.9187
CC1(C(O)=Nc2ccc(F)nc2)CCCN1c1nc(=Nc2cc(C3CC3)[nH]n2)c2cccn2[nH]1,3.61,0.041,,,,461.21,3,7,5,124.2322,122.85,3.6765
CC1(C)C(NC(=O)C(=NOC(c2cc(=O)c(O)cn2O)C2CC2)c2csc(N)n2)C(=O)N1OS(=O)(=O)O,-0.46,0.0039,,,,558.08,5,14,9,124.654,235.97,-0.4581
CC1(C)C(NC(=O)C(=NOC(CO)c2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O,-1.88,0.0059,,,,548.06,6,15,9,119.0158,256.2,-1.8758
CC1(C)C(NC(=O)C(=NOC(CS(C)(=O)=O)c2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O,-1.82,0.0064,,,,610.05,5,16,10,131.6408,270.11,-1.8235
CC1(C)C(NC(=O)C(=NOCc2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O,-1.41,0.0047,,,,518.05,5,14,8,112.893,235.97,-1.4092
CC1(C)C2CC=C(CN3CCC(NC(=O)Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)C1C2,6.3,0.001,,,,489.22,2,2,4,116.1404,44.37,6.3025
CC1(C)C2CC=C(CN3CCC(Nc4nc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ns4)CC3)C1C2,7.11,0.003,,,,530.19,1,5,5,126.5117,41.05,7.1114
CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CN,3.61,0.069,,,,411.19,2,5,4,111.0971,76.18,3.6079
CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NN=C1O,3.33,0.5,,,,355.23,1,4,4,104.3028,57.42,4.1728
CC1(C)CC(c2ccc(OC3CCN(C4CCC4)CC3)cc2)=NNC1=O,3.33,0.5,,,,355.23,1,4,4,102.3817,53.93,3.3325
CC1(C)Cc2c(c(C(=O)Nc3cc(C(F)(F)F)ccc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1,7.22,0.0004,,,,536.1,3,4,4,128.5526,79.04,7.2227
CC1(C)Cc2c(c(C(=O)Nc3cc(C(F)F)ccc3F)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1,7.14,0.0018,,,,518.11,3,4,5,128.5076,79.04,7.1415
CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cc3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1,7.08,0.008,,,,518.11,3,4,4,128.5946,79.04,7.0836
CC1(C)Cc2c(c(C(=O)Nc3ccc(C(F)(F)F)cn3)cc3nc(Nc4c(Cl)cccc4Cl)[nH]c23)O1,6.99,0.0004,,,,535.08,3,5,4,131.4416,91.93,6.9929
CC1(C)Cc2c(c(C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc3nc(Nc4c(F)cccc4Cl)[nH]c23)O1,7.22,0.0054,,,,536.1,3,4,4,128.5526,79.04,7.2227
CC1(C)Cc2c(ccc3[nH]ncc23)C(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,4.7,0.14,,,,490.25,2,5,7,127.1604,60.08,4.702
CC1(C)Cc2c(ccc3[nH]ncc23)C(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F,4.4,0.22,,,,472.26,2,5,8,127.1094,60.08,4.4048
CC1(C)Cc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C(C)(C)N1.Cl,4.3,0.035,,,,442.1,4,4,3,118.123,96.25,4.7256
CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3OCCCCO)ccc21,7.22,,13,33.0759,,472.26,2,3,8,141.3741,66.76,7.2191
CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3OCCCO)ccc21,6.83,,18,45.7974,,458.25,2,3,7,136.7571,66.76,6.829
CC1(C)CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)Cc6sc(N)nc6C(C)(C)C5CCC43C)C2C1,7.63,0.011,,,,510.33,2,4,1,146.9162,76.21,7.6253
CC1(C)CCc2c(C(=O)Nc3cnn(C(c4ccccc4)C4CC[S+]([O-])CC4)c3)n[nH]c2C1,4.12,0.06,,,,465.22,2,5,5,129.7553,98.66,4.1215
CC1(C)CCN1Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1,4.96,0.02,,,,496.12,2,6,8,122.1132,74.33,4.9576
CC1(C)CCn2nc(COc3ccccc3)cc2C1=O,3.07,0.1,,,,270.14,0,4,3,75.7295,44.12,3.0747
CC1(C)CN(Cc2nnc(-c3ccccc3)o2)C(=O)C1Oc1ccc(C#N)c(C(F)(F)F)c1,4.44,0.013,,,,456.14,0,6,5,109.507,92.25,4.44308
CC1(C)CN(O)C(=O)c2ncc3c(ccn3Cc3ccc(F)cc3)c21,3.35,,64.7,164.61621,,339.14,1,4,2,91.084,58.36,3.3463
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nc(C56CCN(CC5)CC6)no4)c(NC(CO)c4ccccc4)n3)cc21,4.56,0.032,,,,567.26,3,11,8,155.3507,138.53,4.5585
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnc(C56CCN(CC5)CC6)o4)c(NC(CO)c4ccccc4)n3)cc21,4.56,0.06,,,,567.26,3,11,8,155.3507,138.53,4.5585
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnc(C5CC5)o4)c(NC(CO)c4ccccc4)n3)cc21,4.7,0.008,,,,498.2,3,10,8,135.3567,135.29,4.6986
CC1(C)OC(=O)c2ccc(Nc3ncc(-c4nnco4)c(NC(CO)c4ccccc4)n3)cc21,3.82,0.026,,,,458.17,3,10,7,123.3817,135.29,3.8212
CC1(C)Oc2ncnc(N)c2N=C1c1ccc(C23CCC(CC(=O)O)(CC2)CC3)cc1,4.42,0.01,,,,420.22,2,6,4,117.8562,110.69,4.4173
CC1(C)OCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O,1.28,0.024,,,,347.13,2,6,3,86.71,93.45,1.2833
CC1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21,3.95,0.106,,,,571.24,3,5,4,151.6491,103.43,3.947
CC1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)N=C(N)COC1C(F)(F)F,2.88,0.36,,,,421.12,2,6,3,98.0746,113.39,2.87818
CC1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)COCC(N)=N1,2.73,0.34,,,,362.09,2,5,3,93.3936,89.6,2.729
CC1(c2ccc(F)cc2F)CC(c2cncnc2)SC(N)=N1,3.16,0.37,,,,320.09,1,5,2,82.3134,64.16,3.1629
CC1(c2ccc(OC(F)(F)F)cc2)CC(O)(c2ccccn2)CO1,3.5,0.03,,,,339.11,1,4,3,79.1798,51.58,3.5035
CC1(c2cccc(NC(=O)c3ccc(Cl)cn3)c2)COCC(N)=N1,2.59,0.43,,,,344.1,2,5,3,93.4356,89.6,2.5899
CC1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CCCCN1,1.53,0.29,,,,360.16,4,5,4,93.2984,107.11,1.5333
CC1(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)CCCN1,1.14,0.21,,,,346.14,4,5,4,88.6814,107.11,1.1432
CC1(c2nc3cccc(C(=N)O)c3[nH]2)CCCN1,1.26,0.59,,,,244.13,4,3,2,70.1399,84.79,2.04487
CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC(F)(F)F)CS(=O)(=O)C(C)(C)C)C1=O,7.07,,26,66.1518,,621.13,1,4,8,148.2086,91.75,7.0659
CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C(C)(C)C)C1=O,7.16,,4.6,11.70378,,595.19,1,4,7,156.9916,91.75,7.1596
CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,6.52,,16,40.7088,,579.16,1,4,8,150.2606,91.75,6.5235
CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CCC2)C1=O,6.91,,12,30.5316,,593.18,1,4,8,154.8776,91.75,6.9136
CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)N2CCC(F)(F)C2)C(C)(C)C)C1=O,6.62,,6.7,17.04681,,644.17,1,4,8,158.3756,94.99,6.6171
CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)N2CCC2)C2CC2)C1=O,5.35,,17,43.2531,,578.14,1,4,9,146.6976,94.99,5.3457
CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)N2CCc3cc(F)ccc32)C(C)(C)C)C1=O,7.48,,5,12.7215,,674.18,1,4,8,174.6886,94.99,7.4779
CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)N2CCc3ccccc32)C(C)(C)C)C1=O,7.34,,3,7.6329,,656.19,1,4,8,174.7306,94.99,7.3388
CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)N2CCCC2)C(C)(C)C)C1=O,6.37,,4.9,12.46707,,608.19,1,4,8,158.0456,94.99,6.3719
CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)N2CCCC2)C2CC2)C1=O,5.74,,14,35.6202,,592.16,1,4,9,151.3146,94.99,5.7358
CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)N2CCNCC2)C(C)(C)C)C1=O,5.18,,11,27.9873,,623.2,2,5,8,161.6813,107.02,5.1813
CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)N2CCS(=O)(=O)CC2)C(C)(C)C)C1=O,5.01,,22,55.9746,,672.15,1,6,8,167.4654,129.13,5.0065
CC1(CC(=O)O)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(C)(=O)=O)C2CC2)C1=O,5.35,,6.1,15.52023,,537.11,1,4,8,136.4316,91.75,5.3548
CC1(Cc2ccc(C(=O)O)cn2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)c(F)c2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,7.52,,7.8,19.84554,,674.18,1,5,9,172.8661,104.64,7.5238
CC1(Cc2ccc(CC(=O)O)cn2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,7.31,,3.4,8.65062,,670.2,1,5,10,177.2886,104.64,7.3136
CC1(Cc2cnc(C(=O)O)cn2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,6.78,,25,63.6075,,657.18,1,6,9,170.7031,117.53,6.7797
CC1(Cc2nc(C(=O)O)cs2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,7.45,,1.8,4.57974,,662.14,1,6,9,170.7851,104.64,7.4462
CC1(Cc2nc(CC(=O)O)cs2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,7.38,,5.3,13.48479,,676.16,1,6,10,175.1656,104.64,7.3751
CC1(Cc2ncc(C(=O)CO)s2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,6.92,,47,119.5821,,676.16,1,7,10,175.2421,104.64,6.923
CC1(Cc2ncc(C(=O)O)cn2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)c(F)c2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,6.92,,14,35.6202,,675.17,1,6,9,170.6611,117.53,6.9188
CC1(Cc2ncc(C(=O)O)cn2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,6.78,,10,25.443,,657.18,1,6,9,170.7031,117.53,6.7797
CC1(Cc2ncc(C(=O)O)s2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)c(F)c2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,7.59,,10,25.443,,680.13,1,6,9,170.7431,104.64,7.5853
CC1(Cc2ncc(C(=O)O)s2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,7.45,,8.7,22.13541,,662.14,1,6,9,170.7851,104.64,7.4462
CC1(Cc2ncc(C(C)(C)C(=O)O)s2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,8.11,,3.6,9.15948,,704.19,1,6,10,184.4876,104.64,8.1102
CC1(Cc2ncc(C(F)(F)C(=O)O)s2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)c(F)c2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,8.06,,4.7,11.95821,,730.13,1,6,10,175.3136,104.64,8.0635
CC1(Cc2ncc(C3(C(=O)O)CC3)s2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,7.86,,7.7,19.59111,,702.18,1,6,10,182.3736,104.64,7.8642
CC1(Cc2ncc(CC(=O)O)[nH]2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,6.64,,5,12.7215,,659.2,2,5,10,171.6393,120.43,6.6417
CC1(Cc2ncc(CC(=O)O)o2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)c(F)c2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,7.05,,4.3,10.94049,,678.17,1,6,10,169.5126,117.78,7.0457
CC1(Cc2ncc(CC(=O)O)s2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,7.38,,5.8,14.75694,,676.16,1,6,10,175.1656,104.64,7.3751
CC1(Cc2nccs2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)c(F)c2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,7.89,,14,35.6202,,636.15,0,5,8,163.7838,67.34,7.8871
CC1(Cc2nnc(CC(=O)O)[nH]2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,6.04,,10,25.443,,660.19,2,6,10,169.4343,133.32,6.0367
CC1(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)NC(=O)NC1=O,1.37,0.07,,,,364.13,2,4,4,94.5584,81.75,1.3669
CC1(Cn2cc(C(=O)O)cn2)CC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CS(=O)(=O)C(C)(C)C)C2CC2)C1=O,6.64,,2.8,7.12404,,645.18,1,6,9,167.1941,109.57,6.6437
CC1(CN2CCC(NC(=O)c3cc(-c4ccc(F)cc4F)on3)C(C(=O)NC3(c4ncccn4)CC3)C2)CC1,3.44,0.043,,,,536.23,2,7,8,136.0839,113.25,3.4357
CC1(CO)Cc2cc(NC(=O)c3cnn4cccnc34)c(N3CCOCC3)cc2O1,1.5,0.44,,,,409.18,2,8,4,110.237,101.22,1.5041
CC1(COc2cc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)ccc2NC(=O)CN2CCOCC2)COC1,,,95.5,242.98065,,549.25,1,9,8,151.2617,102.71,2.9826
CC1(COc2ccc(OC(F)(F)F)cc2)Cn2cc([N+](=O)[O-])nc2O1,2.92,0.061,,,,359.07,0,7,5,76.5344,88.65,2.92
CC1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(C(F)(F)F)o4)cn3)CC2)N=C(O)N=C1O,0.72,0.06,,,,518.12,2,9,7,116.1794,153.95,1.762
CC1(CS(=O)(=O)N2CCN(c3ncc(OCc4ccc(C(F)(F)F)o4)cn3)CC2)NC(=O)NC1=O,0.72,0.06,,,,518.12,2,9,7,112.7262,146.97,0.7173
CC1(N)CC(C(=O)N2CCC(c3ncnn3-c3ccc(F)c(Cl)c3)CC2)C(c2ccc(F)cc2F)C1,4.96,0.21,,,,517.19,1,5,4,129.2974,77.04,4.9552
CC1(NC(=O)COc2cccc(-c3nc4c(c(Nc5ccc(-c6cn[nH]c6)cc5)n3)CN(C3CCC3)CC4)c2)CC1,5.24,0.007,,,,549.29,3,7,9,157.8041,108.06,5.2354
CC1(NCCc2ccccc2)COCCCCOCC(C(=O)O)NC(=O)C2CCCN2C(=O)CNC1=O.Cl,0.08,1,,,,554.25,4,7,5,141.9849,146.3,0.5028
CC1(O)CC(c2cc(C(F)(F)F)ccn2)(C(O)c2ccccn2)C1,3.01,0.89,,,,338.12,2,4,3,79.9716,66.24,3.0116
CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c3c(N)ncnn23)C1.Cl,4.36,0.027,,,,476.15,2,7,3,131.1722,102.22,4.778
CC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4cc(C#N)cn4)CCC32)C1,4.34,0.012,,,,409.27,1,5,3,113.1728,78.91,4.34368
CC1(O)CCN(c2c(C#N)c(C(F)(F)F)nc3cc[nH]c23)C1,2.41,0.032,,,,310.1,2,4,1,73.2645,75.94,2.41448
CC1(O)CCN(c2nc(N3CC(O)C(O)C3)cc(C(F)(F)F)c2C#N)C1,0.47,0.13,,,,372.14,3,7,2,85.6344,103.85,0.47498
CC1(OC(=O)N2CCC3(CC2)CC3CNC(=O)N2Cc3ccncc3C2)COC1,2.13,0.44,,,,400.21,1,5,3,103.9347,84,2.1344
Cc1[nH]c(=N)ccc1CN=C(O)Cn1c(C)cc(S(=O)(=O)CC2CCC2)c(N)c1=O,0.91,0.55,,,,433.18,4,7,7,114.3974,154.39,1.58541
Cc1[nH]c(=N)ccc1CN=C(O)Cn1c(C)cc(S(=O)(=O)Cc2ccccc2)c(N)c1=O,,0.78,,,,455.16,4,7,7,122.3354,154.39,1.98551
Cc1[nH]c(=N)ccc1CN=C(O)Cn1c(C)cc(S(=O)(=O)NC2CCC2)c(N)c1=O,0.17,0.55,,,,434.17,5,7,7,112.9641,166.42,0.84241
Cc1[nH]c(=N)ccc1CN=C(O)Cn1c(C)cc(S(=O)(=O)NCC2CC2)c(N)c1=O,,0.47,,,,434.17,5,7,8,112.9161,166.42,0.69991
Cc1[nH]c(=N)ccc1CN=C(O)Cn1c(C)cc(S(=O)(=O)NCC2CCC2)c(N)c1=O,,0.77,,,,448.19,5,7,8,117.5331,166.42,1.09001
Cc1[nH]c(=N)ccc1CN=C(O)Cn1c(C)cc2c(c1=O)NCN(CC1CC1)S2(=O)=O,,0.75,,,,446.17,4,7,6,115.6967,143.64,1.21311
Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC23OCC(C)(C)CO3)c(Cl)c1Cl,3.56,0.02,,,,502.08,3,7,4,121.1232,116.78,3.56262
Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC23OCC2(CC2)CO3)c(Cl)c1Cl,3.32,0.012,,,,500.07,3,7,4,119.0092,116.78,3.31662
Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC23OCCCO3)c(Cl)c1Cl,2.93,0.03,,,,474.05,3,7,4,111.9592,116.78,2.92652
Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC23OCCO3)c(Cl)c1Cl,2.54,0.075,,,,460.04,3,7,4,107.3422,116.78,2.53642
Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2C)c(Cl)c1Cl,3.43,0.023,,,,416.05,3,5,4,101.8712,98.32,3.42942
Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2Cl)c(Cl)c1Cl,3.4,0.008,,,,435.99,3,5,4,102.3482,98.32,3.40072
Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2N=[N+]=[N-])c(Cl)c1Cl,3.47,0.038,,,,443.03,3,6,5,105.6412,147.08,3.47222
Cc1[nH]c(C(=O)NC2CCN(c3ncc(C(=O)O)s3)CC2S(C)(=O)=O)c(Cl)c1Cl,2.21,0.13,,,,480.01,3,7,5,111.339,132.46,2.20652
Cc1[nH]c(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1,3.99,0.017,,,,348.18,2,2,3,104.185,56.33,3.98782
Cc1[nH]c2c(-c3ccccc3)c(-c3ccccc3)nn2c(=O)c1-c1ccc2ncccc2c1,5.88,0.0003,,,,428.16,1,4,3,132.1587,63.05,5.88022
Cc1[nH]c2c(N3CCCCC3)c(-c3ccccc3)nn2c(=O)c1-c1ccc(O)cc1,4.36,0.00095,,,,400.19,2,5,3,119.1505,73.63,4.36092
Cc1[nH]c2cc(C3CCCCN3C(=O)c3c(Cl)cccc3NS(C)(=O)=O)nn2c(=O)c1C,3.03,0.053,,,,477.12,2,6,4,122.8337,116.64,3.03174
Cc1[nH]c2cc(C3CCCCN3C(=O)c3cc(Br)ccc3NS(C)(=O)=O)nn2c(=O)c1C,3.14,0.044,,,,521.07,2,6,4,125.5237,116.64,3.14084
Cc1[nH]c2cc(C3CCCCN3C(=O)c3cc(C(F)(F)F)ccc3NS(C)(=O)=O)nn2c(=O)c1C,3.4,0.029,,,,511.15,2,6,4,122.8257,116.64,3.39714
Cc1[nH]c2cc(C3CCCCN3C(=O)c3cc(-c4ccccc4)ccc3NS(C)(=O)=O)nn2c(=O)c1C,4.05,0.006,,,,519.19,2,6,5,143.2597,116.64,4.04534
Cc1[nH]c2cc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)nn2c(=O)c1C,3.03,0.072,,,,477.12,2,6,4,122.8337,116.64,3.03174
Cc1[nH]c2cc(C3CCCCN3C(=O)c3cc(F)ccc3NS(C)(=O)=O)nn2c(=O)c1C,2.52,0.095,,,,461.15,2,6,4,117.7817,116.64,2.51744
Cc1[nH]c2cc(C3CCCCN3C(=O)c3cccc(F)c3NS(C)(=O)=O)nn2c(=O)c1C,2.52,0.059,,,,461.15,2,6,4,117.7817,116.64,2.51744
Cc1[nH]c2cc(C3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn2c(=O)c1C,2.38,0.065,,,,443.16,2,6,4,117.8237,116.64,2.37834
Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N,4.72,0.0015,,,,506.04,2,8,6,115.7112,133.65,4.7202
CC1=C(C(=O)O)N2C(=O)C(N=C(O)C(N)c3ccc(O)cc3)C2SC1,0.15,0.39,,,,363.09,4,6,4,92.3148,136.45,0.9908
CC1=C(C(N)=O)C(c2ccc(C(C)C)cc2)n2nc(SCc3ccccc3)nc2N1,4.47,0.013,,,,419.18,2,6,6,120.2121,85.83,4.468
CC1=C(C(N)=O)C(c2ccc(N(C)C)cc2)n2nc(SCc3ccc([N+](=O)[O-])cc3)nc2N1,3.32,0.001,,,,465.16,2,9,7,127.1045,132.21,3.3188
CC1=C(C(N)=O)C(c2ccc(N(C)C)cc2)n2nc(SCc3ccc(C#N)cc3)nc2N1,3.28,0.032,,,,445.17,2,8,6,125.1651,112.86,3.28228
CC1=C(C(N)=O)C(c2ccc(N(C)C)cc2)n2nc(SCc3ccccc3)nc2N1,3.41,0.024,,,,420.17,2,7,6,120.4501,89.07,3.4106
CC1=C(C(N)=O)C(c2ccc(OC(C)C)cc2)n2nc(SCc3ccccc3)nc2N1,4.13,0.001,,,,435.17,2,7,7,121.8871,95.06,4.1318
CC1=C(O)CC(Cc2ccccc2)C1=O,2.65,0.1109,,,,202.1,1,2,2,58.5888,37.3,2.6501
CC12CCC(O)CC1=CCC1C2CCC2(C)C(n3cnc4ccccc43)=CCC12,,,34.67,88.210881,,388.25,1,3,1,117.0988,38.05,5.8108
CC12CCCN1CC1=NNC(=O)c3cc(F)cc4[nH]c2c1c34,2.08,0.043,,,,298.12,2,3,0,80.4189,60.49,2.0791
CC1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nnc(N(C)C)n4n3)CC2)cc1,2.12,0.16,,,,492.3,0,9,7,139.906,82.34,2.1156
Cc1c(C#Cc2cnc(N)nc2)cccc1C(=O)Nc1ccc(CN2CCN(C)CC2)c(C(F)(F)F)c1,3.79,0.016,,,,508.22,2,6,4,135.7746,87.38,3.78552
Cc1c(C(=O)Nc2ccc(F)c(C#N)c2)sc(N)c1C(N)=O,2,0.2,,,,318.06,3,5,3,81.0545,122,2.0007
Cc1c(C(=O)Nc2ccc(F)c(C(F)F)c2)sc(N)c1C(N)=O,3.07,0.11,,,,343.06,3,4,4,81.2965,98.21,3.06662
Cc1c(C(=O)Nc2ccc(F)c(Cl)c2)sc(N)c1C(N)=O,2.78,0.06,,,,327.02,3,4,3,81.3495,98.21,2.78242
Cc1c(C(=O)Nc2ccc(F)c(F)c2)sc(N)c1C(N)=O,2.27,0.14,,,,311.05,3,4,3,76.2975,98.21,2.26812
Cc1c(C(=O)Nc2ccc3c(c2)B(O)OC3)nnn1-c1ccccn1,,0.08,,,,335.12,2,7,3,90.682,102.16,0.44072
Cc1c(C(=O)Nc2ccccc2)sc(N)c1C(N)=O,1.99,0.14,,,,275.07,3,4,3,76.3815,98.21,1.98992
Cc1c(C(=O)Nc2ccccn2)ccc(F)c1F,2.92,0.361,,,,248.08,1,2,2,63.2852,41.99,2.92052
Cc1c(C(F)F)nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c12,2.95,0.02,,,,459.09,2,8,4,102.0226,109.92,2.94692
Cc1c(C(O)CN2CCC3(CC2)CCN(c2ccc(=O)n(C)n2)C3=O)ccc2c1COC2=O,1.31,0.456,,,,452.21,1,8,4,119.8133,104.97,1.31162
Cc1c(C)n2cc([N+](=O)[O-])nc2c(=O)n1Cc1ccc(OC(F)(F)F)cc1,2.97,0.01,,,,382.09,0,7,4,87.8074,91.67,2.96794
Cc1c(C2(c3ccc(C(F)(F)F)c(C#N)c3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1,3.9,0.015,,,,428.16,3,4,5,103.9666,110.25,3.9026
Cc1c(C2(c3ccc(C(F)(F)F)nc3)CC2)c[nH]c1C(=O)NC(C)c1nc[nH]n1,3.43,0.072,,,,404.16,3,4,5,97.0466,99.35,3.42592
Cc1c(-c2c(Cl)cc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1c(=O)cc2c(Cl)cccn2c1=O,5.69,0.003,,,,586.12,3,6,4,162.5824,122.59,5.69342
Cc1c(-c2cc(F)c(CO)cc2F)ccc2c3ocnc3c(=O)n(C3CC3)c12,4.22,0.974,,,,382.11,1,5,3,100.0578,68.26,4.22352
Cc1c(-c2cc(F)c(N)cc2F)ccc2c3ocnc3c(=O)n(C3CC3)c12,4.31,0.988,,,,367.11,1,5,2,98.5474,74.05,4.31342
Cc1c(-c2cc(Nc3ccncn3)c(=O)n(C)c2)cccc1N1CCc2c(sc3c2CCCC3)C1=O,5.04,0.01,,,,497.19,1,7,4,143.5122,80.12,5.03752
Cc1c(-c2ccc(C(C)N)cc2)ccc2c3ocnc3c(=O)n(C3CC3)c12,4.47,0.74,,,,359.16,1,5,3,106.8214,74.05,4.47272
Cc1c(-c2ccc(C(F)(F)F)cc2Cl)ccc2nn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)cc12,7.52,0.0001,,,,571.18,2,4,9,148.54,84.22,7.52392
Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc2c1C(=O)O,5.85,0.0039,,,,375.11,1,2,3,104.2273,50.19,5.85362
Cc1c(-c2ccc(N)c(C#N)c2)ccc2c3ocnc3c(=O)n(C3CC3)c12,3.91,0.958,,,,356.13,1,6,2,103.3464,97.84,3.9069
Cc1c(-c2ccc(N)cc2)ccc2c3ocnc3c(=O)n(C3CC3)c12,4.04,0.962,,,,331.13,1,5,2,98.6314,74.05,4.03522
Cc1c(-c2ccc(N)cc2F)ccc2c3ocnc3c(=O)n(C3CC3)c12,4.17,0.97,,,,349.12,1,5,2,98.5894,74.05,4.17432
Cc1c(-c2ccc(N3CCC(F)(F)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O,4.63,0.027,,,,376.12,1,2,2,96.4347,36.1,4.62712
Cc1c(-c2ccc(N3CCCC(F)C3)cc2)[nH]c2cc(F)cc(F)c2c1=O,4.72,0.0155,,,,372.14,1,2,2,101.0007,36.1,4.72002
Cc1c(-c2ccc(-n3cccc3)cc2)[nH]c2cc(F)cc(F)c2c1=O,4.57,0.039,,,,336.11,1,2,2,93.9847,37.79,4.57242
Cc1c(-c2ccc(N3CCCCCC3)cc2)[nH]c2cc(F)cc(F)c2c1=O,5.16,0.006,,,,368.17,1,2,2,105.3387,36.1,5.16212
Cc1c(-c2ccc(O)cc2)c(=O)n2nc(-c3ccccc3)c(N3CCCCC3)c2n1C,4.37,0.0154,,,,414.21,1,6,3,123.7708,62.77,4.37132
Cc1c(-c2ccc3[nH]c(N)nc3c2)ccc2c3ocnc3c(=O)n(C3CC3)c12,3.91,0.948,,,,371.14,2,6,2,108.2831,102.73,3.91152
Cc1c(-c2ccc3[nH]cnc3c2)ccc2c3ocnc3c(=O)n(C3CC3)c12,4.33,0.953,,,,356.13,1,5,2,103.8707,76.71,4.32932
Cc1c(-c2ccc3[nH]ncc3c2)ccc2c3ocnc3c(=O)n(C3CC3)c12,4.33,0.976,,,,356.13,1,5,2,103.8707,76.71,4.32932
Cc1c(-c2ccc3c(c2)CNC3)ccc2c3ocnc3c(=O)n(C3CC3)c12,4.06,0.765,,,,357.15,1,5,2,104.7627,60.06,4.05622
Cc1c(-c2ccc3cc(CCN4CCCC4C)ccc3n2)cnn1-c1ccccn1,4.82,0.15,,,,397.23,0,5,5,120.806,46.84,4.81772
Cc1c(-c2ccc3ncccc3c2)c(=O)n2nc(-c3ccccc3)c(-c3ccccc3)c2n1C,5.89,0.009,,,,442.18,0,5,3,136.779,52.19,5.89062
Cc1c(-c2ccc3nonc3c2)ccc2c3ocnc3c(=O)n(C3CC3)c12,3.99,0.97,,,,358.11,0,7,2,99.581,86.95,3.98922
Cc1c(-c2cccc(S(=O)(=O)N(C)C)c2)c2cc(C(=O)O)ccc2n1CC(F)=CCN.Cl,3.38,0.08,,,,481.12,2,5,7,125.4365,105.63,3.79912
Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)Nc1ccc(C(=O)O)cc1F,6.06,0.016,,,,478.03,2,3,4,120.9285,79.29,6.06232
Cc1c(C2CN3CCN(C(=O)Cc4ccc(-n5cnnn5)cn4)CC3CO2)ccc(F)c1C#N,1.2,0.58,,,,462.19,0,9,4,117.139,113.06,1.2033
Cc1c(-c2cnc(N3CCCN(C)CC3)nc2)ccc2c(Nc3cnccn3)ccnc12,3.68,0.18,,,,426.23,1,8,4,127.1477,82.96,3.67572
Cc1c(-c2cnc(N3CCCNCC3)nc2)ccc2c(Nc3cnccn3)ccnc12,3.33,0.24,,,,412.21,2,8,4,122.5204,91.75,3.33352
Cc1c(-c2cnc(N3CCN(C)CC3)nc2)ccc2c(Nc3cnccn3)ccnc12,3.29,0.03,,,,412.21,1,8,4,122.5307,82.96,3.28562
Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1,,,7.9,20.09997,,425.04,1,6,5,100.1084,110.51,2.35642
Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(Cl)c(Cl)c1,3.52,0.066,,,,397.99,1,5,4,94.8556,89.26,3.51562
Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc(F)c(F)c1,2.49,0.102,,,,366.05,1,5,4,84.7516,89.26,2.48702
Cc1c(CC2=NN(Cc3ccc(F)cc3F)C(=O)CC2)c2cc(F)ccc2n1CC(=O)O,,0.02,,,,443.15,1,4,6,111.5498,74.9,4.17272
Cc1c(CC2=NN(Cc3ccccc3)C(=O)CC2)c2cc(F)ccc2n1CC(=O)O,3.89,0.02,,,,407.16,1,4,6,111.6338,74.9,3.89452
Cc1c(Cc2ccc(=O)n(Cc3cc(F)c(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O,,0.02,,,,459.12,1,5,6,110.9898,77.12,3.78652
Cc1c(Cc2ccc(=O)n(Cc3ccc(C(C)(C)O)cc3)n2)c2cc(F)ccc2n1CC(=O)O,3.6,0.02,,,,463.19,2,6,7,126.3606,97.35,3.59662
Cc1c(Cc2ccc(=O)n(Cc3ccc(C(F)(F)F)cc3)n2)c2cc(F)ccc2n1CC(=O)O,,0.02,,,,473.14,1,5,6,116.1178,77.12,4.38802
Cc1c(Cc2ccc(=O)n(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)n2)c2cc(F)ccc2n1CC(=O)O,4.68,0.02,,,,571.13,2,6,7,127.1226,97.35,4.68142
Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)cc(F)c2n1CC(=O)O,,0.02,,,,459.12,1,5,6,110.9898,77.12,3.78652
Cc1c(Cc2ccc(=O)n(Cc3ccc(F)cc3F)n2)c2cc(F)ccc2n1CC(=O)O,3.65,0.02,,,,441.13,1,5,6,111.0318,77.12,3.64742
Cc1c(Cc2ccc(=O)n(Cc3ccccc3)n2)c2cc(Cl)ccc2n1CC(=O)O,,0.02,,,,421.12,1,5,6,116.1678,77.12,3.88352
Cc1c(Cc2ccc(=O)n(Cc3ccccc3)n2)c2ccccc2n1CC(=O)O,,0.02,,,,387.16,1,5,6,111.1578,77.12,3.23012
Cc1c(Cc2ccc(=O)n(Cc3ccncc3)n2)c2cc(F)ccc2n1CC(=O)O,,0.02,,,,406.14,1,6,6,108.9108,90.01,2.76422
Cc1c(Cc2ccc(=O)n(Cc3ccncc3F)n2)c2cc(F)ccc2n1CC(=O)O,,0.02,,,,424.13,1,6,6,108.8688,90.01,2.90332
Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cn[nH]c1,3.54,0.16,,,,377.15,3,3,5,92.0436,86.46,3.54182
Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1cnn(C)c1,3.55,0.17,,,,391.16,2,4,5,96.6639,75.6,3.55222
Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC1CC1,3.22,0.1,,,,323.12,2,2,4,78.0629,57.78,3.21992
Cc1c(CF)nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c12,2.48,0.042,,,,441.1,2,8,4,101.8776,109.92,2.47882
Cc1c(Cl)cc(C(C)Nc2ncnc3[nH]cnc23)c(-c2cccc(F)c2)c1C#N,5.17,0.0064,,,,406.11,2,5,4,110.0194,90.28,5.1656
Cc1c(Cl)ccc(OC2CCN(CC(O)CNC(=O)c3c[nH]c(=O)cc3C(F)(F)F)CC2)c1Cl,3.64,0.04,,,,521.11,3,5,7,121.6937,94.66,3.64302
Cc1c(Cl)cccc1S(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1,,,18.62,47.374866,,398.14,1,3,4,102.6875,66.48,3.49802
Cc1c(Cl)nc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)NC(CC(=O)O)c1cccc(F)c1,3.04,0.015,,,,528.17,4,8,9,136.1549,138.24,3.04162
Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4cc(C(F)(F)F)ncc4Cl)C3)c(N)c12,3.92,0.019,,,,476.02,2,7,3,109.2906,97.03,3.92112
Cc1c(Cl)nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c12,2.66,0.022,,,,443.05,2,8,3,102.0756,109.92,2.66272
Cc1c(CN2CC[Si](C)(C)CC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1,,0.0005,,,,477.1,0,3,4,131.14,21.06,7.33192
Cc1c(CN2CCN(C(=O)C3CCCC3)C(C)C2)cc(F)cc1NC(=O)CC(CCC(=O)O)c1ccccc1,5.33,0.006,,,,537.3,2,4,10,148.8465,89.95,5.33422
Cc1c(CN2CCN(C)CC2)cc(-c2ccc(Cl)cc2)n1-c1ccc(Cl)cc1,5.51,0.0077,,,,413.14,0,3,4,118.736,11.41,5.50692
Cc1c(CN2CCN(S(C)(=O)=O)CC2)sc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc12,0.95,0.23,,,,504.17,1,11,5,132.3162,130.67,0.95272
Cc1c(F)cc(C(=O)NC2CC2)cc1-c1c(F)cn2c(C(C)(C)C)nnc2c1F,4.31,0.21,,,,402.17,1,4,3,102.2222,59.29,4.31172
Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)C)nnc2c1,4.03,0.16,,,,366.19,1,4,3,102.3062,59.29,4.03352
CC1C(F)CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1,3.5,0.049,,,,541.12,1,6,6,120.2995,105.15,3.5025
CC1C(F)CC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2C(F)(F)F)N1S(=O)(=O)c1ccc(F)cc1,4.52,0.009,,,,609.11,1,6,6,125.3015,105.15,4.5213
CC1C(F)CC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1,3.64,0.02,,,,559.11,1,6,6,120.2575,105.15,3.6416
CC1C(F)CC(C(=O)NCc2cc(-c3cnc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1,2.9,0.038,,,,542.12,1,7,6,118.0945,118.04,2.8975
Cc1c(F)cccc1C(=O)Nc1cc(Cl)ccn1,3.43,0.283,,,,264.05,1,2,2,68.3372,41.99,3.43482
Cc1c(F)cccc1C(=O)Nc1ccccn1,2.78,0.321,,,,230.09,1,2,2,63.3272,41.99,2.78142
CC1C(N=C(O)C(=NOC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1C(O)=NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CC(O)CO)c1=O,-3.7,0.04,,,,728.13,9,17,12,165.7037,351.53,-2.82523
CC1C(N=C(O)C(=NOC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O,-1.17,0.44,,,,435.05,5,9,7,95.5696,205.8,-0.50183
Cc1c(N2CC3CC3(N)C2)c(F)cc2c(CN)c(F)c(=O)n(C3CC3)c12,1.92,0.65,,,,360.18,2,5,3,96.2618,77.28,1.91912
Cc1c(N2CCC(C(C)N)C2)c(F)cc2c(CN)cc(=O)n(C3CC3)c12,2.42,0.83,,,,358.22,2,5,4,103.0348,77.28,2.41612
Cc1c(N2CCC(C(C)N)C2)c(F)cc2cc(C(=O)O)c(=O)n(C3CC3)c12,2.66,0.54,,,,373.18,2,5,4,102.1027,88.56,2.65562
Cc1c(N2CCC(C(C)N)C2)c(F)cc2ccc(=O)n(C3CC3)c12,2.96,0.1,,,,329.19,1,4,3,95.1434,51.26,2.95742
Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(CC(=O)N(C)C)cc(=O)n(C3CC3)c12,2.73,0.57,,,,426.24,1,5,5,120.0444,71.57,2.73222
Cc1c(N2CCC(C3(N)CC3)C2)c(F)cc2c(Cc3n[nH]c(=O)o3)cc(=O)n(C3CC3)c12,2.37,0.27,,,,439.2,2,7,5,117.5761,110.15,2.36862
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(N(C)C(=O)NCc2cc(=O)c(O)cn2O)CC1=O,-2.47,0.27,,,,756.16,7,17,11,171.2214,325.56,-2.4738
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(n2cc(-c3cc(=O)c(O)c[nH]3)nn2)CC1=O,-1.89,0.31,,,,721.13,6,17,10,164.6639,314.56,-1.8949
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(NC(=O)C(CC(=O)O)NC(=O)c2cc(=O)c(O)c[nH]2)CC1=O,-3.64,0.14,,,,812.15,9,17,14,182.0486,379.35,-3.6366
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(NC(=O)C(CC(=O)O)NC(=O)c2cc(=O)c(O)cn2O)CC1=O,-3.93,0.43,,,,828.14,9,19,14,182.8724,388.72,-3.9259
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(NC(=O)C(CCS(C)(=O)=O)NC(=O)c2cc(=O)c(O)c[nH]2)CC1=O,-3.68,0.21,,,,860.15,8,18,15,194.1236,376.19,-3.6766
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(NC(=O)C(CN)NC(=O)c2cc(=O)c(O)c[nH]2)CC1=O,-4.15,0.18,,,,783.17,9,17,13,178.8502,368.07,-4.1526
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(NC(=O)c2cc(=O)c(O)cn2O)CC1=O,-2.89,0.08,,,,713.12,7,17,10,158.6889,322.32,-2.8854
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(NC(=O)C2CCCN2C(=O)c2cc(=O)c(O)c[nH]2)CC1=O,-2.61,0.28,,,,794.17,7,16,11,182.6001,333.26,-2.6051
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(NC(=O)CNC(=O)c2cc(=O)c(O)c[nH]2)CC1=O,-3.48,0.38,,,,754.14,8,16,12,170.8748,342.05,-3.4799
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(NC(=O)CNC(=O)c2cc(=O)c(O)cn2O)CC1=O,-3.77,0.45,,,,770.14,8,18,12,171.6986,351.42,-3.7692
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(NC(=O)N(C)Cc2cc(=O)c(O)cn2O)CC1=O,-2.47,0.26,,,,756.16,7,17,11,171.2214,325.56,-2.4738
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(NC(=O)NCc2cc(=O)c(O)c[nH]2)CC1=O,-2.53,0.26,,,,726.15,8,15,11,165.7703,324.98,-2.5267
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(NC(=O)NCc2cc(=O)c(O)cn2O)CC1=O,-2.82,0.26,,,,742.14,8,17,11,166.5941,334.35,-2.816
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(NCc2cc(=O)c(O)c[nH]2)CC1=O,-2.24,0.4,,,,683.14,7,15,11,157.2386,295.88,-2.2363
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CCC(NC(=O)c2cc(=O)c(O)c[nH]2)C1,-2.12,0.33,,,,683.14,7,14,10,157.7251,295.88,-2.1227
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CCN(C(=O)c2cc(=O)c(O)c[nH]2)CC1,-2.17,0.26,,,,683.14,6,14,9,157.7574,287.09,-2.169
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CCN(C(=O)c2cc(=O)c(O)c[nH]2)N(C)C1=O,-2.2,0.14,,,,712.13,6,15,9,161.1824,307.4,-2.2022
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1N=C(c2cc(=O)cc(O)[nH]2)NCC1=O,-2.83,0.16,,,,668.11,7,16,9,151.6666,308.24,-2.8334
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CC(O)CO)c1=O,-3.7,0.04,,,,728.13,8,19,12,164.2525,343.82,-3.7003
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CC(O)CS(C)(=O)=O)c1=O,-3.65,0.04,,,,790.11,7,20,13,176.8775,357.73,-3.648
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CC2(CS(C)(=O)=O)CC2)c1=O,-2.23,0.09,,,,800.13,6,19,13,182.5377,337.5,-2.2287
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCC2(S(C)(=O)=O)CC2)c1=O,-2.09,0.04,,,,800.13,6,19,13,182.5857,337.5,-2.0862
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCCS(C)(=O)=O)c1=O,-2.23,0.07,,,,788.13,6,19,14,180.1047,337.5,-2.2287
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCNS(C)(=O)=O)c1=O,-3.11,0.08,,,,789.13,7,19,14,178.6234,349.53,-3.1142
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(=O)(=O)c2ccccc2)c1=O,-1.19,0.03,,,,836.13,6,19,14,194.2717,337.5,-1.1895
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(C)(=O)=O)c1=O,-2.62,0.09,,,,774.12,6,19,13,175.4877,337.5,-2.6188
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCNS(C)(=O)=O)c1=O,-3.5,0.08,,,,775.11,7,19,13,174.0064,349.53,-3.5043
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCS(C)(=O)=O)c1=O,-3.01,0.06,,,,760.1,6,19,12,170.8707,337.5,-3.0089
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)cn2O)n(CCCS(C)(=O)=O)c1=O,-2.91,0.12,,,,790.11,6,21,13,176.3115,346.87,-2.9081
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)cn2O)n(CCS(C)(=O)=O)c1=O,-3.3,0.2,,,,776.09,6,21,12,171.6945,346.87,-3.2982
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)Nc1cc(=O)c(O)c[nH]1,-1.51,0.23,,,,586.09,7,13,9,133.9036,275.57,-1.5149
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)NCc1cc(=O)c(O)c[nH]1,-1.84,0.61,,,,600.11,7,13,10,137.1206,275.57,-1.8372
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2nc(N)sc2Cl)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(C)(=O)=O)c1=O,-1.97,0.06,,,,808.08,6,19,13,180.4977,337.5,-1.9654
CC1C(NC(=O)C(=NOC(C)(C)C(=O)O)c2nsc(N)n2)C(=O)N1C(=O)NS(=O)(=O)n1nc(-c2cc(=O)c(O)c[nH]2)n(CCCS(C)(=O)=O)c1=O,-3.22,0.27,,,,775.11,6,20,13,173.2827,350.39,-3.2238
CC1C(NC(=O)C(=NOCC(=O)O)c2csc(N)n2)C(=O)N1C(=O)NS(=O)(=O)N1CC(NC(=O)NCc2cc(=O)c(O)cn2O)CC1=O,-3.59,0.26,,,,714.11,8,17,11,157.3821,334.35,-3.5946
Cc1c(NC(=O)c2cc3c(s2)CCCC3)cccc1-c1cc(Nc2ccncn2)c(=O)n(C)c1,5.09,0.01,,,,471.17,2,7,5,136.0849,88.91,5.08692
CC1C(NC(=O)Nc2ccc(F)c(F)c2F)CC2CC1C2(C)C,4.3,0.008,,,,326.16,2,1,2,81.4174,41.13,4.2961
Cc1c(Nc2ccc(C#N)cc2Cl)ncnc1OC1CC2CCC(C1)N2S(=O)(=O)C1CC1,3.92,0.001,,,,473.13,1,7,6,120.4595,108.21,3.9201
Cc1c(NS(C)(=O)=O)cccc1N(Cc1ccc(Oc2ccc(F)c(OCC(=O)O)c2)cc1)Cc1ccc(F)cc1F,6.25,0.001,,,,600.15,2,6,12,151.9373,105.17,6.24632
Cc1c(O)ccc2c(Cc3ccc(C=CC(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc12,6.06,,20,50.886,,496.11,2,5,6,126.9226,96.97,6.06122
Cc1c(O)ccc2c1CCN(CC(C)C)C2c1ccc(C=CC(=O)O)cc1,4.4,0.024,9,22.8987,,365.2,2,3,5,107.9136,60.77,4.40192
Cc1c(Sc2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O,,,4.76,12.110868,,424.03,2,5,6,108.3523,88.4,4.21042
Cc1c[nH]c(=O)c2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c12,2.7,0.024,,,,445.04,3,6,4,102.4481,122.12,2.70372
CC1c2c(cc(CN3CCC(C#N)(c4ccccn4)CC3)c3ccccc23)C(=O)N1C1CCCCC1O,5.11,0.06,,,,494.27,1,5,4,142.8343,80.46,5.11248
Cc1c2c(ccc3c(NC4CN(c5cc(Cl)ncc5Cl)C4)ncnc32)nn1C,3.83,0.008,,,,413.09,1,7,3,112.4277,71.76,3.82742
Cc1c2c(N)c(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)ccc2nn1C,2.78,0.034,,,,404.09,2,6,3,107.5876,89.07,2.78432
Cc1c2cc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)ccc2nn1C,3.2,0.043,,,,389.08,1,5,3,103.1752,63.05,3.20212
Cc1c2cc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)ncc2nn1C,2.6,0.014,,,,390.08,1,6,3,100.9702,75.94,2.59712
CC1c2cccc(O)c2C(=O)C2=C(O)C3(O)C(=O)C(C(=N)O)=C(O)C(N(C)C)C3C(O)C21,-0.35,0.1,,,,444.15,7,9,2,110.936,182.61,0.70237
CC1C2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)CC12NC(=O)C1CC1,0.9,0.0031,,,,401.2,3,8,7,103.0502,108.2,0.899
CC1C2CN(c3nc(Nc4cnn(CCO)c4)ncc3F)CC12NC(=O)C1CC1C#N,0.65,0.0037,,,,426.19,3,9,7,107.5362,131.99,0.64868
CC1c2ncn(-c3ccc(F)cc3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,5.44,0.04,,,,437.09,0,3,2,103.1315,38.13,5.4431
CC1c2ncn(-c3ccc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,4.84,0.055,,,,438.09,0,4,2,100.9265,51.02,4.8381
CC1c2ncn(-c3ccccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,4.7,0.047,,,,420.1,0,4,2,100.9685,51.02,4.699
CC1c2ncn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,4.23,0.048,,,,439.08,0,5,2,98.7215,63.91,4.2331
CC1c2nnc(-c3ccccn3)n2CCN1C(=O)c1cccc(Cl)c1Cl,3.86,0.175,,,,387.07,0,5,2,99.1665,63.91,3.8639
CC1c2nnn(-c3cc(F)ccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,4.23,0.024,,,,439.08,0,5,2,98.7215,63.91,4.2331
CC1c2nnn(-c3cnccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,3.49,0.084,,,,422.09,0,6,2,96.5585,76.8,3.489
CC1c2nnn(-c3ncc(F)cn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,3.63,0.112,,,,440.08,0,6,2,96.5165,76.8,3.6281
CC1c2nnn(-c3ncccn3)c2CCN1C(=O)c1cccc(C(F)(F)F)c1Cl,3.49,0.084,,,,422.09,0,6,2,96.5585,76.8,3.489
Cc1cc(=O)c(Oc2ccc(Br)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1,4.71,0.061,,,,451.97,0,5,4,102.4348,73.58,4.71262
Cc1cc(=O)c(Oc2ccc(Cl)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1,4.46,0.018,,,,390.03,0,5,4,99.7868,73.58,4.46442
Cc1cc(=O)c(Oc2ccc(Cl)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1,4.6,0.025,,,,408.02,0,5,4,99.7448,73.58,4.60352
Cc1cc(=O)c(Oc2ccc(F)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1,4.09,0.016,,,,392.05,0,5,4,94.6928,73.58,4.08922
Cc1cc(=O)n(CC(N)C2CCC(NCc3ccc4c(n3)NC(=O)CO4)CC2)c2cc(F)ccc12,2.85,0.64,,,,479.23,3,7,6,131.8258,111.27,2.85082
Cc1cc(=O)n(CC(N)C2CCC(NCc3ncc4c(n3)NC(=O)CO4)CC2)c2cc(F)ccc12,2.25,0.66,,,,480.23,3,8,6,129.6208,124.16,2.24582
Cc1cc(Br)ccc1C(=O)Nc1ccccn1,3.4,0.119,,,,290.01,1,2,2,71.0692,41.99,3.40482
Cc1cc(C#Cc2cn(-c3ccc(F)cc3)c(C)n2)ccn1,3.42,0.024,,,,291.12,0,3,1,83.213,30.71,3.42304
Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(N)=O)cc3)CC2)nc2c1COC2,3.96,0.07,,,,498.24,2,8,7,138.1116,126.39,3.96302
Cc1cc(C#N)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CC2CCOCC2)CC1,4.45,0.85,,,,551.29,1,7,10,152.4622,98.56,4.44992
Cc1cc(C(=O)[O-])c2c(C(C)C)nn(-c3ccc(Cl)cc3)c2n1.[Na+],4.2,0.003,,,,351.08,0,5,3,87.0315,70.84,-0.12678
Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5CC(C)NC(C)C5)cc4)c3)CC2)nn1C,5.38,0.11,,,,653.35,3,8,9,182.4051,113.41,5.37512
Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(O)cc4CN4CCOCC4)c3)CC2)nn1C,4.73,0.056,,,,642.3,3,9,9,172.8292,130.84,4.73072
Cc1cc(C(=O)O)c2c(C(C)C)nn(-c3ccc(Cl)cc3)c2n1,4.2,0.003,,,,329.09,1,4,3,89.6603,68.01,4.20392
CC1CC(C(=O)O)CCC1C(=O)N1CCC2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12,6.47,0.012,,,,667.16,1,4,5,142.6716,91.75,6.4684
CC1CC(C(=O)O)CCC1C(=O)N1CCC2(S(=O)(=O)c3ccccc3)c3cc(F)c(C(F)(C(F)(F)F)C(F)(F)F)cc3CCC12,6.47,0.012,,,,667.16,1,4,5,142.6716,91.75,6.4684
Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3ccncn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1,4.86,0.04,,,,562.23,1,7,6,157.1833,119.83,4.86164
Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cc1,4.86,0.046,,,,562.23,1,7,6,157.1833,119.83,4.86164
Cc1cc(C(=O)O)ccc1-c1ccc(N2C(=O)N(c3cnccn3)C3(CCN(Cc4ncccc4C)CC3)C2=O)cn1,4.26,0.1,,,,563.23,1,8,6,154.9783,132.72,4.25664
Cc1cc(C(=O)O)nc(N2CC3CC(c4ccccc4C(F)(F)F)CC3C2)n1,4.13,0.001,,,,391.15,1,4,3,96.3403,66.32,4.13202
Cc1cc(C(=O)O)nc(N2CCC(COc3ccccc3C(F)(F)F)C2)n1,3.41,0.002,,,,381.13,1,5,5,90.9873,75.55,3.40732
Cc1cc(C(C)(O)C#Cc2cc3c(cc2F)C2CC(C2)n2cc(C(N)=O)nc2-3)no1,2.78,0.09,,,,406.14,2,6,2,104.8397,107.17,2.77582
Cc1cc(C(C)NC(=O)c2[nH]cc(Cc3ccc(C(F)(F)F)nc3)c2C)no1,4.12,0.053,,,,392.15,2,4,5,94.6959,83.81,4.11514
Cc1cc(C(C)Nc2cc(Cl)ccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,3.36,,11.9,30.27717,,442.14,2,7,5,119.68,96.17,3.36422
Cc1cc(C(C)Nc2ccccc2C(=O)NO)c2nc(N3CCOCC3)cc(=O)n2c1,2.13,,30.2,76.83786,,423.19,3,8,5,116.9634,108.2,2.13162
Cc1cc(C(C)Nc2ccccc2C(=O)NS(C)(=O)=O)c2nc(N3CCOCC3)cc(=O)n2c1,1.7,,15,38.1645,,485.17,2,9,6,130.0207,122.11,1.70202
Cc1cc(C(C)Nc2ccccc2-c2nnn[nH]2)c2nc(N3CCOCC3)cc(=O)n2c1,2.19,,18.1,46.05183,,432.2,2,9,5,120.8824,113.33,2.19272
Cc1cc(C(C)Nc2nccc(N3C(=O)OCC3C(C)F)n2)ncc1-c1ccnc(C(F)(F)F)c1,5.12,0.17,,,,490.17,1,7,6,119.4617,93.13,5.11712
Cc1cc(C(F)(F)F)ccc1-c1cc2cn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)nc2cc1C,7.18,0.0001,,,,551.24,2,4,9,148.267,84.22,7.17894
Cc1cc(C(F)(F)F)ccc1-c1cc2cnn(C(CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)c2cc1C,7.18,0.0001,,,,551.24,2,4,9,148.267,84.22,7.17894
Cc1cc(C)c(-c2c[nH]nc2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,5.23,0.021,,,,412.19,2,4,6,121.1989,79.9,5.22826
Cc1cc(C)c(-c2ccc(N)nn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.57,0.064,,,,425.19,2,6,6,124.3186,103.02,4.56894
Cc1cc(C)c(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.93,0.055,,,,412.19,1,5,6,121.0822,69.04,4.93024
Cc1cc(C)c(-c2ncc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.92,0.067,,,,398.17,2,4,6,116.4619,79.9,4.91984
Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)C(=O)N3CCCC3)c3ccccc23)c(O)n1,3.78,0.13,,,,434.23,2,5,5,123.746,87.46,3.78056
Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)C)c3ccccc23)c(O)n1,4.18,0.03,,,,351.19,2,4,4,103.606,67.15,4.17806
Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3ccccc23)c(=O)[nH]1,4.79,0.01,,,,413.21,2,3,5,124.6369,66.89,4.79416
Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccn3)c3ccccc23)c(=O)[nH]1,4.19,0.02,,,,414.21,2,4,5,122.4319,79.78,4.18916
Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)C3CCN(C)CC3)c3ccccc23)c(=O)[nH]1,4.09,0.3,,,,434.27,2,4,5,129.3139,70.13,4.08766
Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)C3CCOCC3)c3ccccc23)c(=O)[nH]1,4.17,0.06,,,,421.24,2,4,5,122.6359,76.12,4.17246
Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3cnn(C)c3)c3ccccc23)c(=O)[nH]1,3.53,0.02,,,,417.22,2,5,5,121.4029,84.71,3.52766
Cc1cc(C)c(S(=O)(=O)NC(C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1,4.87,,18,45.7974,,466.18,2,5,7,129.9542,76.02,4.86876
Cc1cc(C)c2c(N)c(C(=O)c3ccc(F)c(Cl)c3)sc2n1,4.52,0.005,,,,334.03,1,4,2,88.3489,55.98,4.51884
Cc1cc(C)c2c(N)c(C(=O)c3ccc(F)cc3F)sc2n1,4,0.005,,,,318.06,1,4,2,83.2969,55.98,4.00454
Cc1cc(C)c2c(N)c(C(=O)c3ccc(O)cc3)sc2n1,3.43,0.005,,,,298.08,2,5,2,85.0457,76.21,3.43194
Cc1cc(C)c2c(N)c(C(=O)c3ccccc3)sc2n1,3.73,0.005,,,,282.08,1,4,2,83.3809,55.98,3.72634
Cc1cc(C)c2c(N)c(C(=O)c3ccncc3)sc2n1,3.12,0.005,,,,283.08,1,5,2,81.1759,68.87,3.12134
Cc1cc(C)c2cc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)ccc2n1,4.17,0.002,,,,400.09,1,4,3,108.9412,58.12,4.17204
Cc1cc(C)c2cc(C(=O)NC3CN(c4ccc(C(F)(F)F)nc4)C3)ccc2n1,3.88,0.005,,,,400.15,1,4,3,103.9232,58.12,3.88404
Cc1cc(C)c2cc(C(=O)NC3CN(c4ccnc(F)c4F)C3)ccc2n1,3.14,0.009,,,,368.14,1,4,3,98.8372,58.12,3.14344
Cc1cc(C)n(-c2cccc(C(CC(=O)O)CN3CCC(CCc4ccc5c(n4)NCCC5)C3)c2)n1,4.76,0.036,,,,487.29,2,6,9,141.9475,83.28,4.75524
Cc1cc(C)n(-c2nc(C(F)(F)F)cc(=O)[nH]2)n1,1.59,0.006,,,,258.07,1,4,1,56.4557,63.57,1.59124
Cc1cc(C)nc(N2CC3CN(C(=O)c4ccc(F)cc4-n4nccn4)CC3C2)n1,2.02,0.075,,,,407.19,0,7,3,107.9195,80.04,2.02164
Cc1cc(C)nc(N2CC3CN(C(=O)c4cccc(F)c4-n4nccn4)CC3C2)n1,2.02,0.095,,,,407.19,0,7,3,107.9195,80.04,2.02164
Cc1cc(C)nc(Nc2cccc(C(F)(F)F)c2)n1,,,36.31,92.383533,,267.1,1,3,2,66.2327,37.81,3.85584
Cc1cc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)ccc1Cl,4.74,0.006,,,,438.09,0,2,2,111.842,40.62,4.73952
Cc1cc(-c2c(Cl)cccc2Cl)cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12,6.53,0.002,,,,493.14,1,6,7,138.4197,63.17,6.52522
Cc1cc(-c2c(Cl)cccc2OC(F)(F)F)cc2c1NC(=O)C2,4.71,0.3,,,,341.04,1,2,2,80.6417,38.33,4.70862
Cc1cc(-c2c(Cl)cncc2OC(F)(F)F)cc2c1NC(=O)C2,4.1,4.4,,,,342.04,1,3,2,78.4367,51.22,4.10362
Cc1cc(-c2c(Cl)cncc2OC(F)F)cc2c1NC(=O)C2,3.81,11,,,,324.05,1,3,3,78.3857,51.22,3.80642
Cc1cc(C2C=CN=CN2)c(C)s1.Cl,2.55,,,,,228.05,1,3,1,64.5497,24.39,2.97304
Cc1cc(-c2cc(F)c3nnc(C(C)n4ccc5ncccc5c4=O)n3c2)on1,3.15,0.32,,,,390.12,0,8,3,102.995,91.11,3.15102
Cc1cc(-c2cc(N)ncn2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1,3.72,0.03,,,,381.16,2,6,4,108.6016,93.79,3.71822
Cc1cc(-c2ccc(C(=O)C3CCCCC3C(=O)Nc3cn(C)nc3C(N)=O)cc2)[nH]n1,2.85,0.076,,,,434.21,3,6,6,118.8948,135.76,2.84532
Cc1cc(-c2ccc(C(=O)C3CCCCC3C(=O)Nc3cn(C)nc3C)cc2)n[nH]1,4.05,0.11,,,,405.22,2,5,5,115.1139,92.67,4.05484
Cc1cc(-c2ccc(C(=O)C3CCCCC3C(=O)Nc3cnn(C)c3C(=O)NOC(C)(C)C)cc2)[nH]n1,4.21,0.006,,,,506.26,3,7,7,138.6811,131,4.20632
Cc1cc(-c2ccc(C(=O)C3CCCCC3C(=O)Nc3cnn(C)c3S(N)(=O)=O)cc2)n[nH]1,2.39,0.031,,,,470.17,3,7,6,121.7501,152.83,2.39382
Cc1cc(-c2ccc(C(=O)C3CCCCC3C(=O)Nc3cnn4c3C(=O)NCC4)cc2)n[nH]1,2.95,0.053,,,,446.21,3,6,5,121.7291,121.77,2.95282
Cc1cc(-c2ccc(C(F)(F)F)cn2)[nH]c1C(=O)NC(CN)c1ncc(CO)s1,2.78,0.008,,,,425.11,4,6,6,101.0611,116.92,2.78252
Cc1cc(-c2ccc(CC(C#N)NC(=O)C3CNCCCO3)cc2)cc2c1oc(=O)n2C,2.04,0.08,,,,434.2,2,7,5,120.1024,109.29,2.0363
Cc1cc(-c2ccc3c(c2)CCC3N2CCC(N(C)C(=O)NC(C)c3ccc(C#CC4CC4)c(Cl)c3Cl)CC2)ncn1,7.37,0.0001,,,,601.24,1,4,5,168.6357,61.36,7.37462
Cc1cc(-c2ccccc2)nc2nc(C(=O)Nc3ccccc3C(N)=O)nn12,2.45,0.2245,,,,372.13,2,6,4,103.8681,115.27,2.45092
Cc1cc(C2CCN(C(=O)C3CC(C)(N(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1,6.99,0.087,,,,574.21,0,4,5,150.791,41.37,6.98582
Cc1cc(C2CCN(C(=O)C3CC(C)(N(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1,6.47,0.064,,,,558.24,0,4,5,145.739,41.37,6.47152
Cc1cc(C2CCN(C(=O)C3CC(C)(N)CC3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1,6.38,0.071,,,,546.18,1,4,4,141.2914,64.15,6.38292
Cc1cc(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1,6.99,0.11,,,,574.21,0,4,4,150.791,41.37,6.98582
Cc1cc(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2F)n1,6.47,0.14,,,,558.24,0,4,4,145.739,41.37,6.47152
Cc1cc(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(C)c(Cl)c2)n1,6.64,0.05,,,,554.26,0,4,4,150.518,41.37,6.64084
Cc1cc(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1,6.64,0.04,,,,554.26,0,4,4,150.518,41.37,6.64084
Cc1cc(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(Cl)c2)n1,6.99,0.02,,,,574.21,0,4,4,150.791,41.37,6.98582
Cc1cc(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2)n1,6.33,0.11,,,,540.25,0,4,4,145.781,41.37,6.33242
Cc1cc(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2Cl)n1,6.99,0.1,,,,574.21,0,4,4,150.791,41.37,6.98582
Cc1cc(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2F)n1,6.47,0.17,,,,558.24,0,4,4,145.739,41.37,6.47152
Cc1cc(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1,6.47,0.16,,,,558.24,0,4,4,145.739,41.37,6.47152
Cc1cc(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(F)c2)n1,5.96,0.25,,,,542.27,0,4,4,140.687,41.37,5.95722
Cc1cc(C2CCN(C(=O)C3CNCC3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1,5.47,0.12,,,,518.15,1,4,4,132.3347,50.16,5.47492
Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)C1CCC(C(C)(C)C)C1,5.01,0.0007,,,,446.28,2,6,6,130.8284,84.73,5.00772
Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1cnc(C(C)(C)C)s1,4.61,0.003,,,,461.2,2,8,6,130.6799,97.62,4.61312
Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)c1nnc(C(C)(C)C)s1,4.01,0.007,,,,462.2,2,9,6,128.4749,110.51,4.00812
Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(CC(C)C)C1,4.12,0.009,,,,433.26,2,6,7,125.4494,87.97,4.11662
Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CC(OC(C)C)C1,3.25,0.059,,,,435.24,2,7,7,122.5134,97.2,3.24792
Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CNC(=O)N1CCC(C(C)(C)C)C1,4.51,0.002,,,,447.27,2,6,5,130.0664,87.97,4.50672
Cc1cc(-c2cnc(C(C)Nc3nccc(N4C(=O)OCC4C(C)C)n3)nc2)ccc1F,4.54,0.02,,,,436.2,1,7,6,118.6857,93.13,4.53542
Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2cc(F)cc(F)c2n1,5.21,0.014,,,,455.19,1,5,3,131.1007,45.46,5.21272
Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2cc(F)ccc2n1,5.07,0.01,,,,437.2,1,5,3,131.1427,45.46,5.07362
Cc1cc(-c2cnc3cc(-c4ccc(N5CCNCC5)cc4)ccn23)c2ccccc2n1,4.93,0.014,,,,419.21,1,5,3,131.1847,45.46,4.93452
Cc1cc(-c2cnn(C)c2)cc(C2CCN(C(=O)c3cc(C(C)C)n[nH]3)C2)n1,3.27,0.045,,,,378.22,1,5,4,107.1142,79.7,3.26672
Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1,4.62,0.028,,,,498.24,2,8,8,139.9919,102.67,4.62272
Cc1cc(-c2cnn3ncccc23)nc(Nc2cccc(C#N)c2)n1,3.11,0.03,,,,327.12,1,7,3,93.1897,91.79,3.11
Cc1cc(-c2nc3ccccc3n2CC2CCOCC2)cn(C)c1=O,3.14,0.4,,,,337.18,0,5,3,98.69,49.05,3.13702
Cc1cc(CC(NC(=O)N2CCC3(CC2)OC(=O)Nc2ncccc23)C(=O)NC(CC2CCNCC2)C(=O)N2CCN(c3ccncc3)CC2)cc2cn[nH]c12,3.06,0.64,,,,763.39,5,10,9,208.8515,189.81,3.05872
Cc1cc(CC2(C)CC(c3cccc(Cl)c3)C(c3ccc(Cl)cc3)N(C(CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ncc1C(=O)O,7.69,,5.1,12.97593,,670.2,1,5,9,177.6451,104.64,7.69312
Cc1cc(CCC[N+]23CCC(CC2)C(OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)ccn1,5.7,0.03,,,,449.32,0,3,7,131.6024,39.19,5.70172
Cc1cc(Cl)cc2c(C(O)c3cccnc3)c3c(C)n[nH]c3nc12,3.86,,5,12.7215,,338.09,2,4,2,94.1775,74.69,3.85804
Cc1cc(Cl)ccc1OC1CCN(CC(O)CNC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1,2.99,0.14,,,,487.15,3,5,7,116.6837,94.66,2.98962
Cc1cc(Cl)ccc1OC1CCN(CC(O)CNC(=O)c2c[nH]nc2C(F)(F)F)CC1,3.02,0.04,,,,460.15,3,5,7,108.2087,90.48,3.02442
Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CC#N)CC1,4.33,0.54,,,,501.2,1,6,9,134.8272,89.33,4.32862
Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CC2CCOCC2)CC1,5.23,0.8,,,,560.26,1,6,10,152.7572,74.77,5.23164
Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)CN2CCOC2=O)CC1,3.87,0.44,,,,561.22,1,7,10,147.5182,95.08,3.86714
Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)Nc2cccnc2)CC1,5.52,0.46,,,,554.22,2,6,9,152.8459,90.46,5.51544
Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)NCc2ccc(C(=O)O)cc2)CC1,5.5,0.58,,,,611.23,3,6,11,165.2272,114.87,5.49634
Cc1cc(Cl)nc(C)c1C(=O)NCCC(C)N1CCC(N(Cc2ccsc2)C(=O)NO)CC1,3.99,0.4,,,,493.19,3,6,8,129.9084,97.8,3.98714
Cc1cc(CN(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O,3.84,,21,53.4303,,469.1,0,6,8,119.8715,64.43,3.83772
Cc1cc(CN(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Cl)cn2)cc1=O,3.73,,14,35.6202,,425.15,0,6,8,117.1815,64.43,3.72862
Cc1cc(CN(C)C)ccc1C(=O)Cn1ccc(OCc2ccccc2)cc1=O,3.68,,4,10.1772,,390.19,0,5,8,114.3765,51.54,3.68022
Cc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccc(Br)cn2)cc1=O,3.23,,12,30.5316,,470.1,0,7,8,117.6665,77.32,3.23272
Cc1cc(CN(C)C)ccc1C(=O)Cn1ncc(OCc2ccccc2)cc1=O,3.08,,4.8,12.21264,,391.19,0,6,8,112.1715,64.43,3.07522
Cc1cc(CNS(=O)(=O)N2CCN(C(C=N)=C(OCC3(C)CC3)C(=O)Nc3cccc(Cl)c3)CC2)ccc1N,3.5,,13.4,34.09362,,574.21,4,7,11,153.6813,140.85,3.49919
Cc1cc(COc2ccc(F)c(F)c2F)nc(-c2ccccn2)n1,3.84,0.03,,,,331.09,0,4,4,80.648,47.9,3.84332
Cc1cc(COc2ccc(S(=O)(=O)N(C(C)C)C3(C(=O)NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1,3.26,,17,43.2531,,554.22,2,7,9,145.493,129.14,3.26372
Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(=O)NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1,2.49,0.019,8,20.3544,,526.19,2,7,8,136.281,129.14,2.48512
Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(=O)NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1,2.88,0.003,14,35.6202,,540.2,2,7,9,140.898,129.14,2.87522
Cc1cc(COc2ccc(S(=O)(=O)N3CCN(C(=O)C(C)(C)C)C(C(=O)NO)C3)cc2)c2c(n1)CCCC2,2.6,0.03,,,,544.24,2,7,6,140.034,129.14,2.60082
Cc1cc(COc2ccc(S(=O)(=O)NC3(C(=O)NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1,2.53,,6,15.2658,,526.19,3,7,9,136.2707,137.93,2.53302
Cc1cc(COc2ccc(S(=O)(=O)NC3(CC(=O)NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1,2.92,,13,33.0759,,540.2,3,7,10,140.8877,137.93,2.92312
Cc1cc(COc2ccc(S(=O)(=O)NCC(C(=O)NO)N3CCCCC3)cc2)c2ccccc2n1,2.76,,24,61.0632,,498.19,3,7,9,131.5837,120.86,2.76042
Cc1cc(COc2nc(N)nc3ccn(Cc4ccccn4)c23)no1,2.33,0.46,,,,336.13,1,8,5,90.8514,104.88,2.33222
CC1CC(F)(F)CN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)c(Cl)c1Cl,4.72,0.044,,,,666.06,3,7,8,142.102,128.7,4.7164
Cc1cc(F)c(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)cc1-n1cnc(C2CC2)c1,4.68,5.2,,,,445.2,1,7,6,121.8252,90.52,4.68392
Cc1cc(F)c(-c2ncc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.75,0.11,,,,402.15,2,4,6,111.6829,79.9,4.75052
Cc1cc(F)cc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1,3.95,,6,15.2658,,453.21,1,6,5,126.7082,75.02,3.95202
Cc1cc(F)ccc1-c1c(Cc2ccc(C=CC(=O)O)cc2)c2c(F)cc(O)cc2oc1=O,5.44,,14,35.6202,,448.11,2,4,5,120.1556,87.74,5.44082
Cc1cc(F)ccc1-c1c(Cc2ccc(C=CC(=O)O)cc2)c2ccc(CO)cc2oc1=O,5.09,,14,35.6202,,444.14,2,4,6,124.4556,87.74,5.08842
Cc1cc(F)ccc1-c1c(Cc2ccc(C=CC(=O)O)cc2)c2ccc(N)cc2oc1=O,5.18,,10,25.443,,429.14,2,4,5,122.9452,93.53,5.17832
Cc1cc(F)ccc1-c1c(Cc2ccc(C=CC(=O)O)cc2)c2ccc(O)cc2oc1=O,5.3,,11,27.9873,,430.12,2,4,5,120.1976,87.74,5.30172
Cc1cc(F)ccc1-c1c(Oc2ccc(C=CC(=O)O)cc2)c2cc(F)c(O)cc2oc1=O,5.64,,28,71.2404,,450.09,2,5,5,117.4236,96.97,5.64232
Cc1cc(F)ccc1-c1c(Oc2ccc(C=CC(=O)O)cc2)c2ccc(O)c(F)c2oc1=O,5.64,,11,27.9873,,450.09,2,5,5,117.4236,96.97,5.64232
Cc1cc(F)ccc1-c1c(Oc2ccc(C=CC(=O)O)cc2)c2ccc(O)cc2oc1=O,5.5,0.0025,32,81.4176,,432.1,2,5,5,117.4656,96.97,5.50322
Cc1cc(F)ccc1-c1c(Oc2ccc(C=CC(=O)O)cc2)c2ccccc2oc1=O,5.8,0.005,9,22.8987,,416.11,1,4,5,115.8008,76.74,5.79762
Cc1cc(F)ccc1-c1cc2c(cn1)ncn2-c1ccc(OC(F)F)cc1,5.14,0.01,,,,369.11,0,4,4,95.628,39.94,5.13642
Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2,,,10.72,27.274896,,391.09,1,4,2,92.8217,56.15,4.33652
CC1CC(F)CCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)c(Cl)c1Cl,4.81,0.049,,,,662.08,3,7,8,146.668,128.7,4.8093
CC1CC(N)CC(c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1,5.04,0.05,,,,440.18,2,4,4,115.4686,80.9,5.0441
Cc1cc(N=c2nc(-c3ccc(F)cc3)[nH]c3ccccc23)n[nH]1,,0.01,,,,319.12,2,3,2,90.0354,69.72,3.63292
Cc1cc(N=c2nc(Sc3ccc(NC(=O)CN4CCC(C(=O)N5CCC(F)(F)C5)C4)cc3)[nH]n3cccc23)n[nH]1,,0.01,,,,581.21,3,8,7,147.9761,126.78,3.20552
Cc1cc(N2CC3CCC(C2)C3Nc2nc3c(OC(C)C(F)(F)F)cccn3n2)sn1,4.15,0.01,,,,452.16,1,8,5,111.8207,67.58,4.15072
Cc1cc(N2CC3CCC(C2)C3Nc2nc3c(OCC(F)(F)C(F)(F)F)cccn3n2)on1,3.93,0.02,,,,472.16,1,8,6,106.5617,80.72,3.92902
Cc1cc(N2CC3CCC(C2)C3Nc2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3n2)sn1,4.78,0.002,,,,506.13,1,8,5,112.2277,67.58,4.78102
Cc1cc(N2CC3CCC(C2)C3Nc2nc3c(OCC(F)(F)F)cccn3n2)sn1,3.76,0.017,,,,438.14,1,8,5,107.2257,67.58,3.76222
Cc1cc(N2CC3CCC(C2)C3Nc2nc3c(OCC(F)F)ccc(C(F)(F)F)n3n2)ncn1,3.82,0.028,,,,483.18,1,8,6,112.0947,80.47,3.81732
Cc1cc(N2CC3CCC(C2)C3Nc2nc3n(n2)CCCCC3c2ccc(F)c(F)c2F)ncn1,4.44,0.054,,,,483.24,1,7,4,124.6387,71.76,4.43652
Cc1cc(N2CC3CCC(C2)C3Nc2nc3n(n2)CCCN3c2cc(F)cc(F)c2)ncn1,3.52,0.01,,,,452.22,1,8,4,120.6097,75,3.52342
Cc1cc(N2CCOc3ncnc(N)c3C2=O)cc(C)c1C#CC(C)(C)CC(=O)O,2.57,0.139,,,,408.18,2,6,3,112.4437,118.64,2.56724
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCC(O)c4cccc(Cl)c4)cc[nH]c3=O)nc12,3.86,0.059,,,,479.17,4,6,6,134.8209,106.27,3.86212
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCc4ncn(C)c4Cl)cc[nH]c3=O)nc12,3.1,0.038,,,,467.18,3,7,6,130.3311,103.86,3.10472
Cc1cc(N2CCOCC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12,3.03,0.0105,,,,453.17,3,7,6,125.6461,103.86,3.02522
Cc1cc(N2CCOCC2)cc2nc(-c3c(NCCc4ncn(C)c4Cl)ccnc3O)[nH]c12,3.1,0.038,,,,467.18,3,8,6,129.1702,104.12,3.51702
Cc1cc(-n2cnc3ccc(NC(C)c4ncc(F)cn4)nc32)n[nH]1,2.55,0.39,,,,338.14,2,7,4,89.7754,97.2,2.55422
Cc1cc(-n2nc(C3CCN(C(=O)C4CN(C(C)(C)C)CC4c4ccc(F)cc4F)CC3)nc2C)ccc1Cl,6.04,0.11,,,,555.26,0,5,4,148.313,54.26,6.03584
Cc1cc(NC(=O)C(O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1,3.73,0.007,,,,454.18,4,5,6,121.3721,117.34,3.72772
Cc1cc(NC(=O)C(O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC2CC2)c1,3.48,0.024,,,,452.17,4,5,6,119.2581,117.34,3.48172
Cc1cc(NC(=O)C(O)c2cccc(Cl)c2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1,4.1,0.004,,,,452.16,4,5,6,126.4661,117.34,4.10292
Cc1cc(NC(=O)C[N+]23CCC(CC2)C(OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)ncn1,4.1,0.2,,,,465.29,1,5,6,129.7061,81.18,4.10262
Cc1cc(NC(=O)C[N+]23CCC(CC2)C(OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)no1,4.3,0.03,,,,454.27,1,5,6,124.1771,81.43,4.30062
Cc1cc(NC(=O)c2cccc(S(=O)(=O)NC3CCOC3)c2)ccc1F,2.45,0.081,,,,378.1,2,4,5,95.0777,84.5,2.45362
Cc1cc(NC(=O)c2cnn3ccc(N)nc23)n(-c2cccc(Cl)c2)n1,2.71,0.005,,,,367.09,2,7,3,98.6636,103.13,2.71132
Cc1cc(NC(=O)c2cnn3cccnc23)n(-c2cccc(Cl)c2)n1,3.13,0.042,,,,352.08,1,6,3,94.2512,77.11,3.12912
Cc1cc(NC(=O)c2sc(N)c(C(N)=O)c2C)ccc1F,2.44,0.09,,,,307.08,3,4,3,81.0765,98.21,2.43744
Cc1cc(NC(=O)Cn2cc(-c3ccccc3)nn2)n(C2CCCCC2)n1,3.59,0.03,,,,364.2,1,6,5,103.1737,77.63,3.59392
Cc1cc(NC(=O)Cn2nnc(-c3cccc(F)c3)n2)n(C2CCCCC2)n1,3.13,0.01,,,,383.19,1,7,5,100.9267,90.52,3.12802
Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCC(F)(F)CC2)n1,3.23,0.015,,,,401.18,1,7,5,101.2987,90.52,3.23412
Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCCCC2)n1,2.99,0.011,,,,365.2,1,7,5,100.9687,90.52,2.98892
Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(C2CCS(=O)(=O)C2)n1,0.84,0.037,,,,401.13,1,9,5,101.1545,124.66,0.84332
Cc1cc(NC(=O)Cn2nnc(-c3ccccc3)n2)n(CC2CCCCC2)n1,3.06,0.003,,,,379.21,1,7,6,105.4217,90.52,3.06402
Cc1cc(NC(=O)Cn2nncc2-c2ccccc2)n(C2CCCCC2)n1,3.59,0.004,,,,364.2,1,6,5,103.1737,77.63,3.59392
Cc1cc(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)n(C)n1,4.6,0.04,,,,449.15,3,7,7,125.5678,115.25,4.59609
Cc1cc(Nc2cc(F)c(C(F)(F)F)c(F)c2)n2ncnc2n1,3.47,0.034,,,,329.07,1,5,2,70.1617,55.11,3.47332
Cc1cc(Nc2cc(N)ncn2)c(=O)n2c1C(=O)NC21CCCCC1,1.63,0.5,,,,340.16,3,7,2,93.6913,114.93,1.63282
Cc1cc(NC2Cc3cc(F)c(F)cc3C2)n2nc(C(C)(F)F)nc2n1,3.4,0.066,,,,365.13,1,5,3,86.2637,55.11,3.40192
Cc1cc(Nc2ccc(C(F)(F)F)nc2)n2nc(C(C)(F)F)nc2n1,3.7,0.5,,,,358.1,1,6,3,77.6087,68,3.70182
Cc1cc(Nc2ccc(F)cc2)n(-c2nc(C(F)(F)F)cc(=O)[nH]2)n1,3.17,0.013,,,,353.09,2,5,3,81.4014,75.6,3.16552
Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(C)(F)F)nc2n1,5.95,0.032666667,,,,415.07,1,5,4,86.2087,55.11,5.94542
Cc1cc(Nc2ccc(S(F)(F)(F)(F)F)cc2)n2nc(C(F)(F)F)nc2n1,5.85,0.002,,,,419.05,1,5,3,81.6427,55.11,5.85252
Cc1cc(NC2CCc3cc(Br)ccc3C2)n2nc(C(C)(F)F)nc2n1,4.28,0.01,,,,421.07,1,5,3,98.6647,55.11,4.27632
Cc1cc(NC2CCc3cc(Cl)ccc3C2)n2nc(C(C)(F)F)nc2n1,4.17,0.012,,,,377.12,1,5,3,95.9747,55.11,4.16722
Cc1cc(NC2CCc3ccc(Br)cc3C2)n2nc(C(C)(F)F)nc2n1,4.28,0.037,,,,421.07,1,5,3,98.6647,55.11,4.27632
Cc1cc(NC2CCc3ccc(Cl)cc3C2)n2nc(C(C)(F)F)nc2n1,4.17,0.033,,,,377.12,1,5,3,95.9747,55.11,4.16722
Cc1cc(Nc2ccc3ccccc3c2)ccc1C(=O)Nc1cn(C(C)C)c(=O)n(C2(C(=O)NC3CC(=O)OC3O)CC2)c1=O,3.29,,9.8,24.93414,,611.24,4,10,8,167.5644,160.76,3.28762
Cc1cc(Nc2ccc3ccccc3c2)n2ncnc2n1,3.33,0.062,,,,275.12,1,5,2,82.7497,55.11,3.32952
Cc1cc(NC2CCOCC2)n(-c2nc(C(F)(F)F)cc(=O)[nH]2)n1,1.87,0.014,,,,343.13,2,6,3,79.1824,84.83,1.87372
Cc1cc(Nc2nc(NC(C)c3ccc(F)cn3)c(C#N)cc2F)n[nH]1,3.57,0.053,,,,355.14,3,6,5,91.7501,102.31,3.5747
Cc1cc(Nc2ncc3c(n2)CN(C(=O)NC(C)c2ccc(Cl)c(Cl)c2)CC3)ccn1,5.06,0.006,,,,456.12,2,5,4,121.8114,83.04,5.05932
Cc1cc(Nc2nccc3nc(-c4c(Cl)cc(C#N)cc4Cl)[nH]c23)ncn1,4.65,0.028,,,,395.05,2,6,3,104.1114,103.17,4.6454
Cc1cc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)on1,4.17,0.006,,,,387.17,1,7,4,112.5287,76.31,4.17342
Cc1cc(OC(CCC(F)(F)F)c2ccc(C(=O)NCCC(=O)O)cc2)cc(C)c1-c1ccc(C(C)(C)C)cc1,7.94,3.60E-07,,,,555.26,2,3,10,149.738,75.63,7.93504
Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(C=CC(=O)O)cc2)c2ccc(C(F)F)cc2oc1=O,7.49,,11,27.9873,,532.09,1,5,7,127.4828,85.97,7.49472
Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(C=CC(=O)O)cc2)c2ccc(O)cc2oc1=O,6.26,0.0012,11,27.9873,,498.09,2,6,6,124.1906,106.2,6.26272
Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(C=CC(=O)O)cc2)c2ccccc2oc1=O,6.56,0.0016,7,17.8101,,482.1,1,5,6,122.5258,85.97,6.55712
CC1CC(Oc2cc(Cl)cc(NC(=O)CC(CCC(=O)O)c3ccccc3)c2Cl)CCN1C(=O)C1CCCC1,6.92,0.006,,,,574.2,2,4,10,152.5445,95.94,6.9191
Cc1cc(OC2CCC(C(C)(C)C)CC2)c(CN2CCC(C(=O)O)CC2)c2ccccc12,6.43,0.006,,,,437.29,1,3,5,130.1508,49.77,6.42852
Cc1cc(Oc2cccc(Cn3ccnc3)c2)cc(C)c1Cl,4.99,0.002,,,,312.1,0,3,4,88.771,27.05,4.99394
Cc1cc(OC2CCOC2)cc(C(=O)Nc2ccc(F)cn2)n1,2.34,0.07,,,,317.12,1,5,4,80.9742,73.34,2.34412
Cc1cc(OC2CCOC2)cc(C(=O)Nc2nc(C)cs2)n1,2.57,0.08,,,,319.1,1,6,4,83.6302,73.34,2.57494
Cc1cc(Oc2cnc(C)nc2)cc(C(=O)Nc2ccc(F)cn2)n1,3.07,0.074,,,,339.11,1,6,4,87.9652,89.89,3.06714
Cc1cc(Oc2cncc(Cl)c2)cc(C(=O)Nc2ccc(F)cn2)n1,4.02,0.014,,,,358.06,1,5,4,90.4432,77,4.01712
Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2ccc(F)cn2)n1,3.5,0.012333333,,,,342.09,1,5,4,85.3912,77,3.50282
Cc1cc(Oc2cncc(F)c2)cc(C(=O)Nc2cccc(F)n2)n1,3.5,0.023,,,,342.09,1,5,4,85.3912,77,3.50282
Cc1cc(Oc2cncnc2)cc(C(=O)Nc2ccc(Cl)cn2)n1,3.27,0.049,,,,341.07,1,6,4,88.2802,89.89,3.27302
Cc1cc(Oc2cncnc2)cc(C(=O)Nc2cccc(F)n2)n1,2.76,0.132,,,,325.1,1,6,4,83.2282,89.89,2.75872
Cc1cc(OC2COC2)cc(C(=O)Nc2ccc(F)cn2)n1,1.95,0.16,,,,303.1,1,5,4,76.3572,73.34,1.95402
Cc1cc(OCC2CCN2)on1,0.72,0.918,,,,168.09,1,4,3,43.1427,47.29,0.72372
Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1,,,5.25,13.357575,,524.19,1,6,11,142.4376,99.13,5.31364
Cc1cc(S(=O)(=O)C2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)ccc1F,6.22,0.017,,,,641.15,1,4,6,135.6196,91.75,6.21602
CC1Cc2[nH]nc(-c3ccccc3)c2CN1C(=O)Nc1cccc(Cl)c1,4.71,0.007,,,,366.12,2,2,2,103.2034,61.02,4.7088
CC1Cc2[nH]nc(-c3cccs3)c2CN1C(=O)Nc1cccc(Cl)c1,4.77,0.005,,,,372.08,2,3,2,101.0804,61.02,4.7703
CC1Cc2c([nH]c3ccccc23)C(C)(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F,5.8,0.0028,,,,456.2,2,2,5,122.8395,56.33,5.8021
CC1Cc2c([nH]c3ccccc23)C(C)(c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F,5.98,0.0005,,,,517.27,1,3,8,137.5697,31.5,5.9844
CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F,5.63,0.0026,,,,442.19,2,2,5,118.2285,56.33,5.628
CC1Cc2c([nH]c3ccccc23)C(c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F,5.81,0.0023,,,,503.26,1,3,8,132.9587,31.5,5.8103
CC1Cc2c(c(F)cc3[nH]ncc23)C(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,4.45,0.19,,,,494.22,2,5,7,122.5014,60.08,4.451
Cc1cc2c(-c3ccc[nH]c3=O)c(C(=O)[O-])n(Cc3cc4ccccc4nc3Cl)c2cc1F.[Na+],5.39,0.003,,,,483.08,1,5,4,122.8752,90.81,1.06152
CC1Cc2c(cc(F)c3[nH]ncc23)C(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,4.45,0.14,,,,494.22,2,5,7,122.5014,60.08,4.451
Cc1cc2c(cc1CN(C)C)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2,4.4,,6,15.2658,,395.18,0,3,3,114.9435,28.48,4.40022
Cc1cc2c(cc1N1C(=O)c3cccc4c(CCCO)ccc(c34)C1=O)n(C)c(=O)n2C,3.06,0.043,,,,429.17,1,6,4,123.3918,84.54,3.06412
Cc1cc2c(cc1O)CCN(CC(C)C)C2c1ccc(C=CC(=O)O)cc1,4.4,0.091,17,43.2531,,365.2,2,3,5,107.9136,60.77,4.40192
Cc1cc2c(Cc3ccc(C=CC(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2cc1O,6.06,,17,43.2531,,496.11,2,5,6,126.9226,96.97,6.06122
CC1CC2C(CCC3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OCC23)NS1(=O)=O,4.15,0.027,0.4,1.01772,,551.09,1,5,2,118.2973,89.54,4.1516
CC1Cc2c(ccc3[nH]ccc23)C(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,4.92,0.073,,,,475.24,2,4,7,124.7484,47.19,4.9169
CC1Cc2c(ccc3[nH]nc(F)c23)C(c2ccc(NC3CN(CCCF)C3)c(F)n2)N1CC(F)(F)F,4.59,0.068,,,,512.21,2,5,7,122.4594,60.08,4.5901
CC1Cc2c(ccc3[nH]nc(F)c23)C(c2ncc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)F,4.59,0.054,,,,512.21,2,5,7,122.4594,60.08,4.5901
CC1Cc2c(ccc3[nH]ncc23)C(C)(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F,5.2,0.0033,,,,457.2,2,3,5,120.6345,69.22,5.1971
CC1Cc2c(ccc3[nH]ncc23)C(C)(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(F)F,5.1,0.0027,,,,461.17,2,3,5,116.0685,69.22,5.1042
CC1Cc2c(ccc3[nH]ncc23)C(C)(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F,4.19,0.1,,,,472.26,2,5,8,127.1034,60.08,4.1888
CC1Cc2c(ccc3[nH]ncc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F,5.02,0.0058,,,,443.18,2,3,5,116.0235,69.22,5.023
CC1Cc2c(ccc3[nH]ncc23)C(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(F)F,4.93,0.011,,,,447.16,2,3,5,111.4575,69.22,4.9301
CC1Cc2c(ccc3[nH]ncc23)C(c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1CC(C)(C)F,5.21,0.008,,,,504.25,1,4,8,130.7537,44.39,5.2053
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(C=CC(=O)O)cc2)N1CC(C)(C)F,4.74,0.0087,,,,407.2,2,3,5,116.1075,69.22,4.7448
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(N(C)C3CCN(CCCF)C3)cn2)N1CC(F)(F)F,4.73,0.057,,,,504.26,1,5,7,131.9407,51.29,4.7263
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(N(C)C3CN(CCCF)C3)cn2)N1CC(F)(F)F,4.34,0.15,,,,490.25,1,5,7,127.3237,51.29,4.3362
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(NC3CCN(CCCF)C3)cn2)N1CC(F)(F)F,4.7,0.18,,,,490.25,2,5,7,127.1604,60.08,4.702
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(NC3CN(CCCF)C3)c(F)n2)N1CC(F)(F)F,4.45,0.16,,,,494.22,2,5,7,122.5014,60.08,4.451
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(C)(C)F,4.5,0.1,,,,468.28,2,5,8,131.6754,60.08,4.4977
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(C)(F)F,4.4,0.24,,,,472.26,2,5,8,127.1094,60.08,4.4048
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)CO,3.38,0.64,,,,488.25,3,6,9,128.5212,80.31,3.3772
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)(F)F,4.31,0.23,,,,476.23,2,5,7,122.5434,60.08,4.3119
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(NC3CN(CCCF)C3)cn2)N1CC(F)F,4.01,0.4,,,,458.24,2,5,8,122.4924,60.08,4.0147
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(NC3CN(CCCF)C3)cn2)N1CC1(F)CC1,4.25,0.26,,,,466.27,2,5,8,129.5614,60.08,4.2517
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(NCCNCCCF)cn2)N1CC(F)(F)F,4.22,0.16,,,,464.23,3,5,9,120.0521,68.87,4.2173
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(OC3CCN(CCCF)C3)cn2)N1CC(F)(F)F,4.67,0.15,,,,491.23,1,5,7,124.1657,57.28,4.6689
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(OCCN3CC(CF)C3)cn2)N1CC(F)(F)F,4.14,0.22,,,,477.22,1,5,7,119.5007,57.28,4.1363
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(OCCN3CC(CF)C3)cn2)N1CC(F)F,3.84,0.49,,,,459.22,1,5,8,119.4497,57.28,3.8391
CC1Cc2c(ccc3[nH]ncc23)C(c2ccc(OCCN3CC(CF)C3)cn2)N1CC1(F)CC1,4.08,0.34,,,,467.25,1,5,8,126.5187,57.28,4.0761
CC1Cc2c(ccc3[nH]ncc23)C(c2ncc(NC3CN(CCCF)C3)cc2F)N1CC(F)(F)F,4.45,0.16,,,,494.22,2,5,7,122.5014,60.08,4.451
Cc1cc2c(cnn2C(CC(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cc1-c1ccc(C(F)(F)F)cc1Cl,7.52,0.0001,,,,571.18,2,4,9,148.54,84.22,7.52392
Cc1cc2c(Nc3cnccn3)ccnc2cc1-c1cnc(N2CCCN(C)CC2)nc1,3.68,0.18,,,,426.23,1,8,4,127.1477,82.96,3.67572
Cc1cc2c(Nc3cnccn3)ccnc2cc1-c1cnc(N2CCCNCC2)nc1,3.33,0.3,,,,412.21,2,8,4,122.5204,91.75,3.33352
Cc1cc2c(Nc3cnccn3)ccnc2cc1-c1cnc(N2CCN(C)CC2)nc1,3.29,0.03,,,,412.21,1,8,4,122.5307,82.96,3.28562
CC1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1cccc(C(F)(F)F)c1F,2.94,0.25,,,,424.11,0,6,2,91.3485,76.8,2.9413
CC1Cc2c(nnn2-c2ncc(F)cn2)CN1C(=O)c1ccnc(C(F)(F)F)c1F,2.34,0.53,,,,425.1,0,7,2,89.1435,89.69,2.3363
Cc1cc2cc(N=C(NC#N)NC3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,2.39,0.013,,,,436.22,2,5,4,119.9634,113.97,2.3925
Cc1cc2cc(n1)-c1cnn(C)c1OCCCC(C)CN1C(=NC2=O)Nc2ccc(CN3CCN(C)CC3)cc21,3.77,7.5,,,,542.31,1,9,2,157.0192,91.12,3.77492
Cc1cc2cc(n1)-c1cnn(C)c1OCCCC(C)CN1C(=NC2=O)Nc2ccccc21,4.03,0.5,,,,430.21,1,7,0,124.2452,84.64,4.02752
Cc1cc2cc(NC(=NC(=O)c3ccc(C(=O)N(C)C)nc3)NC3CCCCN(CC(=O)N4CCCC4)C3=O)ccc2o1,3.04,0.12,,,,587.29,2,6,6,161.7624,140.45,3.03942
CC1Cc2cc(O)ccc2C(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F,4.85,0.023,78,198.4554,,419.17,2,3,5,108.0366,60.77,4.8523
CC1Cc2cc(O)ccc2C(c2ccc(C=CC(=O)O)cc2)N1c1ccc(OC(F)(F)F)cc1,5.93,0.009,9,22.8987,,469.15,2,4,5,121.8316,70,5.9292
Cc1cc2ccc1C(C)COC(=O)Nc1ccc(C3(C(=O)O)CC3)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)ncc(F)c2c1,5.86,0.044,,,,611.25,4,7,4,168.5056,146.88,5.85812
Cc1cc2ccc1C(C)COC(=O)Nc1ccc(C3(C(=O)O)CCC3)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)ncc(F)c2c1,6.25,0.033,,,,625.27,4,7,4,173.1226,146.88,6.24822
Cc1cc2ccc1C(C)COC(=O)Nc1ccc(C3(C(=O)O)CCCC3)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)ncc(F)c2c1,6.64,0.028,,,,639.29,4,7,4,177.7396,146.88,6.63832
Cc1cc2ccc1C(C)COC(=O)Nc1ccc(C3(C(=O)O)CCCCC3)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)ncc(F)c2c1,7.03,0.017,,,,653.3,4,7,4,182.3566,146.88,7.02842
Cc1cc2ccc1C(C)COC(=O)Nc1ccc(C3(C(=O)O)CCOCC3)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)ncc(F)c2c1,5.87,0.058,,,,655.28,4,8,4,179.3246,156.11,5.87472
Cc1cc2ccc1C(C)COC(=O)Nc1ccc(C3(c4nnn[nH]4)CC3)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)ncc(F)c2c1,5.33,0.018,,,,635.28,4,9,4,174.1495,164.04,5.33492
Cc1cc2ccc1C(C)COC(=O)Nc1ccc(S(=O)(=O)C3CC3)c(c1)CN(C)C(=O)C2Nc1ccc2c(N)ncc(F)c2c1,5.68,0.023,,,,631.23,3,8,4,170.1656,143.72,5.67802
Cc1cc2ncc(C(=O)NCC(C)(C)NCC(=O)N3CCCC3C#N)c(C)n2n1.Cl,0.96,0.7975,,,,433.2,2,7,6,114.4719,115.42,1.38052
Cc1cc2ncc(-c3ccc4cc(CCN5CCCC5C)ccc4n3)c(C)n2n1,4.59,0.36,,,,385.23,0,5,4,117.171,46.32,4.58814
Cc1cc2nccc(-c3cncnc3)c2c(C)c1-c1ccc(CN2CCOCC2)cc1,4.81,0.048,,,,410.21,0,5,4,123.775,51.14,4.80784
Cc1cc2ncnn2cc1Nc1ncc2c(n1)n(C1CCOCC1)c(=O)n2C,1.58,0.76,,,,380.17,1,10,3,102.8657,104.16,1.57622
Cc1cc2nnc(O)n2c2cc(-c3cn[nH]c3)ccc12,1.87,0.987,,,,265.1,2,5,1,74.4765,79.1,2.28662
Cc1cc2oc(=O)[nH]c2cc1Cl.NC(CO)(CO)CO,2.08,0.024,,,,304.08,5,6,3,74.7575,132.71,-0.25628
Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(CN2CCOCC2)cc1,5.58,0.014,,,,425.2,0,4,4,128.926,42.68,5.57604
Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccncc1,,0.012,,,,327.13,0,3,2,100.625,43.1,5.13884
Cc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl,2.03,0.024,,,,255.03,1,4,3,62.4738,72.44,2.03102
CC1CCC(=O)NC(C(=O)NCCS(=O)(=O)O)CNC(=O)CCC(C)C2CCC3C4C(O)CC5CC(CCC5(C)C4CCC23C)n2cc(nn2)COC2CCC3(C)C(C2)CC(O)C2C3CCC3(C)C1CCC23,,0.01,,,,1022.65,6,11,4,272.0113,222.07,7.415
Cc1ccc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)s1,5.93,,,,,650.09,2,8,8,163.6325,128.17,5.93262
Cc1ccc(C#Cc2cccc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)c2)s1,5.79,,,,,632.1,2,8,8,163.6745,128.17,5.79352
CC1CCC(C(=O)N(CC(=O)N2CCOCC2)c2cc(C#CC(C)(C)C)sc2C(=O)O)CC1,3.86,0.014,,,,474.22,1,5,5,128.4853,87.15,3.862
Cc1ccc(C(=O)N(CCCN)C(c2nc3cc(Cl)ccc3c(=O)n2Cc2ccccc2)C(C)C)cc1,5.59,0.000835,,,,516.23,1,5,9,150.0229,81.22,5.59492
Cc1ccc(C(=O)N(CCCN)C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1,6.53,0.223,12.1,30.78603,,516.22,1,4,9,150.2079,76.54,6.53392
Cc1ccc(C(=O)N2CCC(O)C2)c(OCC(O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1,3.06,,11,27.9873,,500.21,2,6,6,133.3971,82.47,3.06462
Cc1ccc(C(=O)N2CCC(O)C2)c(OCC(O)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1,2.55,,10,25.443,,484.24,2,6,6,128.3451,82.47,2.55032
Cc1ccc(C(=O)Nc2cc(Br)ccc2C(=O)O)cc1S(=O)(=O)Nc1ccc(Cl)c(Cl)c1,5.82,0.002,,,,555.93,3,4,6,127.504,112.57,5.81562
Cc1ccc(C(=O)Nc2cc(F)cc(CN3CCN(C(=O)C4CCCC4)C(C)C3)c2C)cn1,4.31,0.003,,,,452.26,1,4,5,126.4742,65.54,4.31274
Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O,3.87,0.079,,,,434.16,1,5,4,116.8882,68.92,3.87002
Cc1ccc(C(=O)NC2CC2)cc1-c1cc2cnn(-c3ccc(F)cc3F)c2n(C)c1=O,3.87,0.07,,,,434.16,1,5,4,116.8882,68.92,3.87002
Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)C)nnc2c1,3.89,0.42,,,,348.2,1,4,3,102.3482,59.29,3.89442
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N(C)Cc2ccccc2)c1=O,3.07,0.12,,,,388.19,1,5,6,113.6082,67.23,3.06952
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N2CCCC2c2ccccc2)c1=O,3.77,0.09,,,,414.21,1,5,5,120.8222,67.23,3.77462
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC(C)(C)c2ccccc2)c1=O,3.78,0.23,,,,402.21,2,5,6,118.1499,76.02,3.78032
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC(C)(C)c2ccccc2OCCN2CCCC2)c1=O,4.25,0.35,,,,515.29,2,7,10,149.3189,88.49,4.25492
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC(c2ccccc2)C(C)CN(C)C)c1=O,3.78,0.6,,,,459.26,2,6,9,135.5829,79.26,3.78402
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC(c2ccccc2)C(C)CN2CCCCC2)c1=O,4.71,0.38,,,,499.29,2,6,9,147.3199,79.26,4.70832
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC(c2ccccc2)C(C)CN2CCN(C)CC2)c1=O,3.47,0.63,,,,514.31,2,7,9,150.9659,82.5,3.46982
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC(c2ccccc2)C(C)CN2CCNCC2)c1=O,3.13,0.51,,,,500.29,3,7,9,146.3386,91.29,3.12762
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC(c2ccccc2)C(C)CN2CCOCC2)c1=O,3.55,0.1,,,,501.27,2,7,9,144.2879,88.49,3.55462
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC(c2ccccc2)C(C)CO)c1=O,3.21,0.3,,,,432.22,3,6,8,124.1147,96.25,3.21472
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC2CC2)c1=O,2.01,0.71,,,,324.16,2,5,5,91.7039,76.02,2.00742
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC2CCCc3ccccc32)c1=O,3.92,0.08,,,,414.21,2,5,5,120.8029,76.02,3.92262
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(Nc2ccccc2)c1=O,3.18,0.11,,,,360.16,2,5,5,104.7839,76.02,3.17672
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NCc2ccccc2OCCN2CCCC2)c1=O,3.52,0.54,,,,487.26,2,7,10,139.9969,88.49,3.51982
Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NCCc2ccccc2)c1=O,3.09,0.15,,,,388.19,2,5,7,113.6949,76.02,3.08772
Cc1ccc(C(=O)NC2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,2.34,0.69,,,,417.22,1,6,4,122.2752,70.47,2.33812
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc(N)nc1,3.79,0.004,,,,508.22,2,6,4,135.7746,87.38,3.78552
Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12,4.46,0.002,,,,532.22,1,6,4,142.3172,65.77,4.45602
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(N)ncc2c1,5.46,0.013,,,,422.14,2,4,3,113.5206,80.9,5.45852
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1,5.62,0.05,,,,535.22,2,6,7,144.8569,79.38,5.62042
Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2C)cc1-c1ccc2nc(N)ncc2c1,5.77,0.005,,,,436.15,2,4,3,118.2576,80.9,5.76694
Cc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)C4CCCC4)C(C)C3)c2C)cn1,3.22,0.227,,,,475.27,1,7,5,133.0612,95.73,3.21634
Cc1ccc(C(=O)Nc2cn3ncnc3c(CN3CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)C(C)C3)c2C)cn1,4.16,0.139,,,,571.21,1,7,6,131.3202,95.73,4.15704
Cc1ccc(C(=O)Nc2cn3ncnc3c(OC3CCN(C(=O)CC(C(F)(F)F)C(F)(F)F)C(C)C3)c2C)cn1,4.88,0.082,,,,572.2,1,7,6,129.6932,101.72,4.88264
Cc1ccc(C(C)(C)O)cc1-c1ccc2c(n1)n(C)c(=O)n2CC(C)(C)C,3.98,0.06,,,,367.23,1,5,3,109.8468,60.05,3.98392
Cc1ccc(C(C)Oc2cc3oc(=O)n(CCC(=O)O)c3cc2Cl)nc1.NC(CO)(CO)CO,3.57,0.022,,,,497.16,5,10,9,123.9296,181.27,1.22682
Cc1ccc(C(C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)nc1.NC(CO)(CO)CO,4.34,0.003,,,,481.16,5,9,9,121.1686,172.16,2.00262
Cc1ccc(C(C)Oc2cc3onc(CCC(=O)O)c3cc2Cl)nn1,3.74,0.071,,,,361.08,1,6,6,90.7878,98.34,3.73682
Cc1ccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C,4.83,0.051,5.9,15.01137,,373.2,2,2,7,113.5272,63.32,4.82994
Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2F)nc1,1.68,0.024,,,,449.18,5,6,10,110.1882,148.94,1.67807
Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(O)=NCCONC(=N)N)c2F)nc1,1.68,0.024,,,,449.18,5,6,10,112.1093,152.43,2.51837
Cc1ccc(C(SCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C,4.74,0.045,7.9,20.09997,,391.16,2,3,7,116.7512,63.32,4.74044
Cc1ccc(C(SCCN)(c2ccccc2)c2cccc(O)c2)cc1,4.68,,50.1,127.46943,,349.15,2,3,6,107.1222,46.25,4.68442
Cc1ccc(C)c2oc(-c3nc(-c4ccc(C(=O)O)cc4)no3)cc12,4.46,0.02,,,,334.1,1,5,3,91.3753,89.36,4.46484
Cc1ccc(-c2[nH]cnc2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.92,0.063,,,,398.17,2,4,6,116.4619,79.9,4.91984
Cc1ccc(C2=C(c3nn[nH]n3)C(O)=NC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1,5.96,0.009,,,,525.16,2,5,7,121.8105,96.28,5.95822
Cc1ccc(C2=C(c3nnn[nH]3)C(=O)NC(c3ccc(OCCCCCC(F)(F)F)cc3)(C(F)(F)F)C2)cc1,5.9,0.01,,,,553.19,2,5,9,129.1234,92.79,5.89812
Cc1ccc(-c2c(C)nn(C)c2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,5.24,0.018,,,,426.21,1,5,6,125.8192,69.04,5.23866
Cc1ccc(-c2c[nH]cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.61,0.051,,,,384.16,2,4,6,111.7249,79.9,4.61142
Cc1ccc(-c2cc(C(F)(F)F)ccc2C2CCOc3cc(S(=O)(=O)Nc4ncccn4)ccc32)cn1,5.58,0.017,,,,526.13,1,6,5,130.6495,94.07,5.58102
Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2)nc1,4.32,0.039,,,,433.15,2,5,4,104.8439,71.84,4.31592
Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)cc1,4.32,0.01,,,,433.15,2,5,4,104.8439,71.84,4.31592
Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)nc1,3.71,0.181,,,,434.15,2,6,4,102.6389,84.73,3.71092
Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(O)=NCc4ccc(F)cc4)c3N2)nc1,,0.039,,,,433.15,2,5,4,106.5435,75.33,4.89072
Cc1ccc(C2CC(C(F)(F)F)n3ncc(C(O)=NCc4ccc(F)cn4)c3N2)cc1,,0.01,,,,433.15,2,5,4,106.5435,75.33,4.89072
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(=O)O)cc2)cc1,,,10.72,27.274896,,346.09,1,3,3,85.6983,55.12,4.56472
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(CC(=O)O)cc2)cc1,,,4.79,12.187197,,360.11,1,3,4,90.0788,55.12,4.49362
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)(=O)=O)cc2)cc1,,,17.38,44.219934,,380.08,0,4,3,91.8488,51.96,4.27002
Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(C)=O)cc2)cc1,,,14.79,37.630197,,364.09,0,3,3,91.0714,34.89,4.60392
Cc1ccc(C2CC(C(F)F)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2)nc1,4.02,0.043,,,,415.16,2,5,5,104.7929,71.84,4.01872
Cc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)c2cccnc12,4.26,0.056,,,,389.12,1,5,3,112.6692,85.94,4.25792
Cc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)cc1C(F)(F)F,4.73,0.031,,,,406.1,1,4,3,102.3702,73.05,4.72852
Cc1ccc(-c2ccc(C(=O)NC(CN)c3ncc(CO)s3)[nH]2)cc1F,2.51,0.04,,,,374.12,4,5,6,98.2221,104.03,2.50782
Cc1ccc(-c2ccc(N)nn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.26,0.052,,,,411.17,2,6,6,119.5816,103.02,4.26052
Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1,3.73,0.012,,,,380.1,1,5,2,105.2409,81.34,3.72682
Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NCC(C)NC5=O)n2)cn1,,,6.92,17.606556,,374.12,2,5,1,110.5119,66.91,4.36372
Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1,,,52.48,133.524864,,236.11,1,3,2,69.7867,54.46,2.84212
Cc1ccc(-c2cccc(S3(=O)=NC(=O)C(C)N3)c2)cc1,,,19.5,49.61385,,300.09,1,2,2,83.0561,58.53,2.92222
Cc1ccc(-c2ccncc2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,5.28,0.018,,,,395.16,1,4,6,117.3742,64.11,5.28332
Cc1ccc(-c2cn(C)c(C)n2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.93,0.056,,,,412.19,1,5,6,121.0822,69.04,4.93024
Cc1ccc(-c2cn(C)cn2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.62,0.095,,,,398.17,1,5,6,116.3452,69.04,4.62182
Cc1ccc(-c2cnc(C)n2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.93,0.19,,,,412.19,1,5,6,121.0822,69.04,4.93024
Cc1ccc(-c2cnc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,,0.051,,,,384.16,2,4,6,111.7249,79.9,4.61142
Cc1ccc(-c2cnccc2-c2cnc(NC(=O)C(C)C)s2)c(Cl)c1,5.43,,,,,371.09,1,4,4,103.9957,54.88,5.42842
Cc1ccc(-c2ncc(C(F)(F)F)[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,5.63,0.012,,,,452.15,2,4,6,116.7269,79.9,5.63022
Cc1ccc(-c2ncc(C)n2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.93,0.022,,,,412.19,1,5,6,121.0822,69.04,4.93024
Cc1ccc(-c2ncc[nH]2)c(C)c1NC(=O)c1ccc(OCc2ccccn2)cc1,4.92,0.09,,,,398.17,2,4,6,116.4619,79.9,4.91984
Cc1ccc(-c2ncc[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.61,0.058,,,,384.16,2,4,6,111.7249,79.9,4.61142
Cc1ccc(-c2ncccn2)c(C(=O)N2CC(COc3ccc(F)cn3)CCC2C)c1,4.31,0.025,,,,420.2,0,5,5,115.1175,68.21,4.30582
Cc1ccc(-c2nccn2C)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,4.62,0.051,,,,398.17,1,5,6,116.3452,69.04,4.62182
Cc1ccc(-c2noc(COc3ccc(CCC(=O)O)cc3)n2)cc1,3.64,0.015,,,,338.13,1,5,7,91.2018,85.45,3.64122
Cc1ccc(CC[N+]23CCC(CC2)C(OC(=O)C(C)(c2ccccc2)N2CCCCC2)C3)s1,5.15,0.011,,,,467.27,0,4,7,134.3104,29.54,5.15252
Cc1ccc(CC[N+]23CCC(CC2)C(OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)s1,5.98,0.01,,,,440.26,0,3,6,127.0674,26.3,5.97812
Cc1ccc(CC2CCOC3(CCN(Cc4ccc(COc5ccc(CCC(=O)O)cc5)cc4)CC3)C2)cc1.Cl,6.6,0.002,,,,563.28,1,4,10,161.2218,59,7.01692
Cc1ccc(CCC[N+]23CCC(CC2)C(OC(=O)C(C)(c2ccccc2)N2CCCCC2)C3)cn1,4.88,0.139,,,,476.33,0,4,8,138.8454,42.43,4.87612
Cc1ccc(CCC[N+]23CCC(CC2)C(OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)c(C)n1,6.01,0.04,,,,463.33,0,3,7,136.3394,39.19,6.01014
Cc1ccc(CCC[N+]23CCC(CC2)C(OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1,5.7,0.05,,,,449.32,0,3,7,131.6024,39.19,5.70172
Cc1ccc(CCNC(=O)c2ccc3sc(CO)nc3c2)cc1,,,42.66,108.539838,,326.11,2,4,5,92.759,62.22,3.06952
Cc1ccc(CN2CCC(F)(F)C(CCc3ccccc3)C2)cc1C,5.39,0.005,,,,343.21,0,1,5,99.01,3.24,5.39344
Cc1ccc(CN2CCC(N3CCC(c4ccc(O)cc4)C(F)C3)C2=O)cc1,3.63,0.06,,,,382.21,1,3,4,106.9348,43.78,3.62912
Cc1ccc(CN2CCOC(CSc3ccccc3)C2)cc1C,4.3,0.001,,,,327.17,0,3,5,98.099,12.47,4.29654
Cc1ccc(CNC(=O)c2cc(C#CC(C)(C)O)cnc2NCc2ccc3c(c2)OCO3)cc1C(F)F,4.72,0.01,,,,507.2,3,6,7,134.6107,92.71,4.72082
Cc1ccc(CNS(=O)(=O)N2CCN(C(C=N)=C(OCC3(C)CC3)C(=O)Nc3cccc(Cl)c3)CC2)cc1N,3.5,,19.6,49.86828,,574.21,4,7,11,153.6813,140.85,3.49919
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1,3.46,0.11,,,,490.27,2,9,7,142.9855,86.22,3.46202
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)cc(S(C)(=O)=O)c2)n1,3.03,0.085,,,,483.19,2,9,7,133.0633,107.89,3.02892
Cc1ccc(CO)cc1N(C)c1ccnc(Nc2cc(N3CCOCC3)nc(N3CCOCC3)c2)n1,2.86,0.052,,,,491.26,2,10,7,140.7805,99.11,2.85702
Cc1ccc(N=C(O)c2cc(F)cc(N3CCCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,6.21,0.01,,,,524.22,2,5,8,150.816,87.05,6.59692
Cc1ccc(N=C(O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,5.31,0.037,,,,522.23,2,6,8,152.443,96.28,5.69422
Cc1ccc(-n2c(C(=O)NC3CC3)cc3cccnc32)cc1Cl,3.88,0.011,,,,325.1,1,3,3,91.3052,46.92,3.87952
Cc1ccc(-n2c(C(=O)NC3CC3)nc3cccnc32)cc1Cl,3.27,0.085,,,,326.09,1,4,3,89.1002,59.81,3.27452
Cc1ccc(-n2c(C)cc(C=C3SC(=O)NC3=O)c2C)cc1,,,17.78,45.237654,,312.09,1,4,2,89.0867,51.1,3.72646
Cc1ccc(N2CC(COc3ccc(-c4noc(C)n4)cc3)C2)nn1,2.66,0.06,26.41,67.194963,,337.15,0,7,5,92.438,77.17,2.65864
Cc1ccc(-n2ccc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1,5.68,0.0008,,,,439.12,1,3,7,102.1548,51.46,5.67892
Cc1ccc(N2CCN(Cc3cc(C(=O)NC4CCCCC4O)c(=O)n4ccccc34)CC2)nc1,2.36,0.399,,,,475.26,2,7,5,135.86,90.18,2.35842
Cc1ccc(-n2nccn2)c(C(=O)N2CC(C#Cc3ccc(F)cn3)CCC2C)c1,3.4,0.009,,,,403.18,0,5,2,110.3915,63.91,3.40222
Cc1ccc(-n2nccn2)c(C(=O)N2CCN(c3ncc4c(C)csc4n3)CCC2C)c1,3.63,0.006,,,,447.18,0,8,3,125.5765,80.04,3.62984
Cc1ccc(NC(=O)C[N+]23CCC(CC2)C(OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)nc1,4.71,0.019,,,,464.29,1,4,6,131.9111,68.29,4.70762
Cc1ccc(NC(=O)C[N+]23CCC(CC2)C(OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)nn1,4.1,0.1,,,,465.29,1,5,6,129.7061,81.18,4.10262
Cc1ccc(NC(=O)c2cc(-c3cc4cc(C(=O)O)ccc4o3)ccc2N2CCCCC2)cc1,6.35,,35,89.0505,,454.19,2,4,5,133.8055,82.78,6.34902
Cc1ccc(NC(=O)c2cc(F)cc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1,5.94,0.036,,,,607.23,3,7,7,159.9541,102.49,5.94292
Cc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1,3.62,0.016,,,,363.11,1,6,4,96.3882,81.41,3.61642
Cc1ccc(NC(=O)C2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,2.79,,5,12.7215,,417.22,1,6,4,123.1407,70.47,2.79442
Cc1ccc(NC(=O)c2ccc(C(=O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1,4.54,0.051,,,,425.15,3,6,6,121.0792,117.1,4.54112
Cc1ccc(NC(=O)c2ccc(P(=O)(O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1,3.65,0.021,,,,461.13,4,6,6,125.798,137.33,3.64592
Cc1ccc(NC(=O)c2ccc(P(C)(=O)O)cc2)cc1Nc1nccc(-c2cccnc2)n1,4.37,0.119,,,,459.15,3,6,6,129.5032,117.1,4.36842
Cc1ccc(NC(=O)c2ccc(P(C)(C)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1,5.09,0.163,,,,457.17,2,6,6,133.2084,96.87,5.09092
Cc1ccc(NC(=O)c2ccc(S(C)(=N)=O)cc2)cc1Nc1nccc(-c2cccnc2)n1,4.88,0.146,,,,458.15,3,7,6,129.172,120.72,4.87839
Cc1ccc(NC(=O)c2ccc3c(c2)OC(F)(F)O3)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1,5.11,0.042,,,,601.22,3,9,7,161.1971,120.95,5.10652
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1,5.8,0.033,,,,589.24,3,7,7,159.9961,102.49,5.80382
Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2C)cc1C(=O)Nc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1,6.11,0.019,,,,603.26,3,7,7,164.7331,102.49,6.11224
Cc1ccc(NC(=O)c2cccc(F)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.84,,11,27.9873,,471.21,1,6,4,136.1402,70.47,3.83732
Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.53,,20,50.886,,538.27,1,8,5,159.2142,82.94,3.53482
Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1,5.31,0.036,,,,522.23,2,6,8,151.5704,92.79,5.31022
Cc1ccc(NC(=O)c2cccc(N3CCOCC3)c2)cc1NC(=O)c1ccc(OCc2cscn2)cc1,5.37,0.02,,,,528.18,2,7,8,149.4474,92.79,5.37172
Cc1ccc(NC(=O)c2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.7,,6,15.2658,,453.22,1,6,4,136.1822,70.47,3.69822
Cc1ccc(NC(=O)c2ccccc2F)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.84,,7,17.8101,,471.21,1,6,4,136.1402,70.47,3.83732
Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1cc(OCCO)nc(N2CCOCC2)c1,3.93,0.02,,,,502.18,2,7,7,127.215,96.81,3.93082
Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,2.93,,17,43.2531,,539.26,1,9,5,157.0092,95.83,2.92982
Cc1ccc(NC(=O)c2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,2.69,,5,12.7215,,444.19,1,8,4,126.2432,96.5,2.68622
Cc1ccc(NC(=O)c2ccoc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.29,,5,12.7215,,443.2,1,7,4,128.4482,83.61,3.29122
Cc1ccc(NC(=O)c2cscn2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.15,,7,17.8101,,460.17,1,8,4,131.8542,83.36,3.15472
Cc1ccc(NC(=O)NC2CCCCCC2)cc1Cl,4.49,0.003,,,,280.13,2,1,2,79.8334,41.13,4.49272
Cc1ccc(Nc2cc(NC3CCCCC3N)nnc2C(N)=O)nc1C,2.01,0.154,,,,355.21,4,7,5,101.3977,131.84,2.01274
Cc1ccc(Nc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)nc1,2.76,0.183,19.5,49.61385,,322.19,2,5,3,98.0604,60.08,2.76172
Cc1ccc(Nc2nccc(-c3cnn4ncccc34)n2)cn1,2.63,0.08,,,,303.12,1,7,3,86.2697,80.89,2.63332
Cc1ccc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)NC(CC(=O)O)c1cccnc1,2.25,0.088,,,,476.22,4,8,9,131.1869,138.24,2.24912
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3[nH]c(C)c(C)c(=O)n3n2)c1,2.69,0.16,,,,457.18,2,6,4,122.5607,116.64,2.68676
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(C)c(C)c(C)n3n2)c1,3.7,0.014,,,,455.2,1,6,4,124.472,96.67,3.70188
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(C)c(C)cn3n2)c1,3.39,0.045,,,,441.18,1,6,4,119.735,96.67,3.39346
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(C)cc(C)n3n2)c1,3.39,0.016,,,,441.18,1,6,4,119.735,96.67,3.39346
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(C4CC4)c(C)cn3n2)c1,3.96,0.017,,,,467.2,1,6,5,126.973,96.67,3.96244
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(C4CC4)cc(C)n3n2)c1,3.96,0.014,,,,467.2,1,6,5,126.973,96.67,3.96244
Cc1ccc(NS(C)(=O)=O)c(C(=O)N2CCCCC2c2cc3nc(C4CC4)ccn3n2)c1,3.65,0.03,,,,453.18,1,6,5,122.236,96.67,3.65402
Cc1ccc(O)c(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5CC(C)NC(C)C5)cc4CN4CCOCC4)c3)CC2)c1,6.18,0.013,,,,764.41,4,9,11,213.3999,128.29,6.17942
Cc1ccc(O)c(C(O)=NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4ccc(CN5CC(C)NC(C)C5)cc4CN4CCOCC4)c3)CC2)c1,6.18,0.013,,,,764.41,4,9,11,215.0995,131.78,6.75422
Cc1ccc(O)c(C(O)=Nc2ncc(Cl)s2)c1,3.06,0.01,,,,268.01,2,4,2,68.7936,65.71,3.44682
Cc1ccc(O)c(CNCC23CC4CC(CC(C4)C2)C3)c1,4.01,0.031,,,,285.21,2,2,4,85.1555,32.26,4.00662
Cc1ccc(O)c(CNCC23CC4CC(CC(C4)C2)C3)n1,3.4,0.122,,,,286.2,2,3,4,82.9505,45.15,3.40162
CC1CCC(Oc2cc(C#N)ccn2)CN1C(=O)c1ccccc1-c1ncccn1,3.48,0.028,,,,399.17,0,6,4,110.5685,92,3.48238
CC1CCC(Oc2ccc3ccc(C(C)N4C5CCC4CC(C(=O)O)C5)cc3c2C(F)(F)F)CC1,7.2,0.0018,,,,489.25,1,3,5,128.4218,49.77,7.2047
Cc1ccc(OC2CCN(c3c(C#N)cnc4ccc(F)cc34)CC2)cn1,4,0.024,,,,362.15,0,5,3,101.253,62.04,3.9968
Cc1ccc(OC2CCN(c3ncnc4ccc(F)cc34)CC2)cn1,3.52,0.0865,,,,338.15,0,5,3,94.333,51.14,3.52012
CC1CCC(Oc2ccnc3c(F)cccc23)CN1C(=O)c1ccccc1-n1nccn1,4.03,0.0295,,,,431.18,0,6,4,117.2085,73.14,4.0267
Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1,3.5,0.028,,,,284.06,1,4,3,79.3909,65.21,3.49592
CC1CCC(Oc2nc(N)c3ncn(C4OC(C)C(O)C4O)c3n2)CC1,1.01,0.27,,,,363.19,3,9,3,93.381,128.54,1.0051
Cc1ccc(OCC[N+]23CCC(CC2)C(OC(=O)C(C)(c2ccccc2)N2CCCCC2)C3)cc1,4.93,0.015,,,,477.31,0,4,8,138.2244,38.77,4.92732
Cc1ccc(OCc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)cn1,4.48,0.05,,,,393.09,1,5,5,106.8379,78.1,4.48372
Cc1ccc(S(=O)(=O)C2(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)CCN(C(=O)C3CCC(C(=O)O)CC3)C2)cc1,6.08,0.013,,,,623.16,1,4,6,135.6616,91.75,6.07692
Cc1ccc(S(=O)(=O)Cc2nc(-c3ccc(C(=O)NCc4cccnc4)cc3)oc2C)cc1,4.26,0.042,,,,461.14,1,6,7,124.152,102.16,4.25734
Cc1ccc(S(=O)(=O)CCCO)cc1C#Cc1cc(Cl)ccc1OCC(=O)O,2.67,0.015,,,,422.06,2,5,7,105.4974,100.9,2.66772
Cc1ccc(S(=O)(=O)N(C)C(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O,3.54,0.002,,,,435.09,1,4,6,111.8266,83.91,3.54052
Cc1ccc(S(=O)(=O)N(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O,2.76,0.004,,,,407.06,1,4,5,102.6146,83.91,2.76192
Cc1ccc(S(=O)(=O)NC(C)C)cc1C#Cc1cc(Cl)ccc1OCC(=O)O,3.2,0.004,,,,421.08,2,4,6,107.1993,92.7,3.19832
Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC(C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1,4.45,0.042,6.99,17.784657,,454.2,2,5,6,126.6717,93.09,4.45434
Cc1ccc(S(=O)(=O)Nc2c(C(O)=NC(C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1,4.45,0.027,,,,454.2,2,5,6,128.3713,96.58,5.02914
Cc1ccc(S(=O)(=O)NCCc2ccc(Oc3ccc(F)c(F)c3)cc2)cc1C(=O)O,4.28,2.29E-05,,,,447.1,2,4,8,109.9048,92.7,4.28472
Cc1ccc(S(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)O,2.92,0.017,,,,378.03,1,4,4,94.8516,80.67,2.91512
CC1CCC2(C(=O)O)CCC3(C)C(=CCC4C5(C)CC(Br)C(=O)C(C)(C)C5CCC43C)C2C1C,7.67,0.176,,,,532.26,1,2,1,139.7098,54.37,7.6711
CC1CCC2(OC1)OC1CC3C4CC=C5CC(OC6OC(CO)C(OC7OC(C)C(O)C(O)C7O)C(O)C6OC6OC(C)C(O)C(O)C6O)CCC5(C)C4CCC3(C)C1C2C,1.24,,35,89.0505,,868.48,8,16,7,212.7774,235.68,1.2417
Cc1ccc2c(=O)n(-c3ccc4c(cnn4C)c3)c(CCN3C(=O)c4ccccc4C3=O)nc2c1,3.42,0.02,,,,463.16,0,7,4,131.862,90.09,3.41952
Cc1ccc2c(c1)C(=O)N(c1ccc(NC(=O)c3occc3C)c(F)c1)C2=O,4.09,0.002,,,,378.1,1,4,3,100.1172,79.62,4.08844
Cc1ccc2c(c1)C(=O)N1CCCCC1c1cc3nc(C4CC(O)C4)cc(n3n1)N(C)CCNC(=O)CO2,2.59,0.112,,,,518.26,2,8,1,141.551,112.3,2.58822
Cc1ccc2c(c1)C(=O)N1CCCCC1c1cc3nc(N4CCC4)cc(n3n1)N(C)CCNC(=O)CO2,2.56,0.064,,,,503.26,1,8,1,140.3992,95.31,2.56002
Cc1ccc2c(c1)c(-c1cc(C)nc3ccccc13)c(C)n2CC(=O)O,4.87,0.004,,,,344.15,1,3,3,104.5218,55.12,4.86636
Cc1ccc2c(c1)c(-c1ccnc3c(C#N)cccc13)c(C)n2CC(=O)O,4.43,0.017,,,,355.13,1,4,3,104.4998,78.91,4.42962
Cc1ccc2c(c1)c(-c1ccnc3c(C(F)(F)F)cccc13)c(C)n2CC(=O)O,5.58,0.004,2.4,6.10632,,398.12,1,3,3,104.7868,55.12,5.57674
Cc1ccc2c(c1)c(-c1ccnc3c(Cl)cccc13)c(C)n2CC(=O)O,5.21,0.006,2,5.0886,,364.1,1,3,3,104.7948,55.12,5.21134
Cc1ccc2c(c1)c(-c1ccnc3c(S(C)(=O)=O)cccc13)c(C)n2CC(=O)O,3.96,0.064,,,,408.11,1,5,4,112.8946,89.26,3.96144
Cc1ccc2c(c1)c(-c1ccnc3cc(C(F)(F)F)ccc13)c(C)n2CC(=O)O,5.58,0.004,2.6,6.61518,,398.12,1,3,3,104.7868,55.12,5.57674
Cc1ccc2c(c1)c(-c1ccnc3cc(Cl)ccc13)c(C)n2CC(=O)O,5.21,0.002,3.8,9.66834,,364.1,1,3,3,104.7948,55.12,5.21134
Cc1ccc2c(c1)c(-c1ccnc3ccccc13)c(C)n2CC(=O)O,4.56,,3,7.6329,,330.14,1,3,3,99.7848,55.12,4.55794
Cc1ccc2c(c1)CCCN2C(=O)SCC(=O)Nc1ccc(S(N)(=O)=O)cc1Cl,3.54,0.01,,,,453.06,2,5,4,116.1549,109.57,3.54032
Cc1ccc2c(-c3cnc4[nH]cc(C(=O)NC(C)(C)CO)c4n3)nn(CCCN(C)C)c2c1,2.74,0.12,,,,449.25,3,7,8,129.1547,111.96,2.73542
Cc1ccc2c(-c3cnc4[nH]cc(C(=O)NC5(C)CCNC5)c4n3)nn(C)c2c1,2.3,0.04,,,,389.2,3,6,3,111.6916,100.52,2.30182
Cc1ccc2nc(C[N+]34CCC(CC3)C(OC(=O)C(C)(c3ccccc3)N3CCCCC3)C4)oc2c1,5.19,0.07,,,,488.29,0,5,6,139.1334,55.57,5.18972
Cc1ccc2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)cc2c1,3.64,0.29,,,,407.23,1,7,4,116.7207,76.31,3.63904
Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NC3(CN)COC3)c2c1,3.77,0.03,,,,406.22,2,5,4,118.4781,63.41,3.77472
Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NCC3(N)COC3)c2c1,3.77,0.024,,,,406.22,2,5,4,118.4781,63.41,3.77472
Cc1ccc2nc(N3CCS(=O)(=O)c4ccccc4C3)cc(NCCN)c2c1,2.71,0.078,,,,396.16,2,6,4,113.5689,88.32,2.70772
Cc1cccc(C(CCCN)(c2ccccc2)c2ccccc2)c1,5.07,0.000697,,,,315.2,1,1,6,102.2334,26.02,5.06832
Cc1cccc(C)c1-c1ccc2[nH]c(=O)[nH]c2c1,3.14,2.1,,,,238.11,2,1,1,73.8294,48.65,3.14004
Cc1cccc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN(C3CCCCC3O)C4=O)CC2)n1,4.86,0.01,,,,494.27,1,5,4,142.8603,80.46,4.8599
Cc1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1,,,60.26,153.319518,,395.2,1,3,7,120.9377,54.88,5.24432
Cc1cccc(C2CN(C3CCOCC3)C(=O)N2C2CCN(Cc3ccc(Oc4ccc(C(=O)O)cc4)nc3C)CC2)c1,5.81,0.043,,,,584.3,1,6,8,162.4503,95.44,5.81124
Cc1cccc(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c1,5.11,0.023,,,,535.33,1,5,10,162.7532,62.61,5.1141
Cc1cccc(CCN2CCN(c3ccccc3-c3cccc(C(=O)NCCCN4CCCC4)c3)CC2)c1,5.24,0.053,,,,510.34,1,4,10,158.0382,38.82,5.24242
Cc1cccc(Cl)c1-c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1,3.73,0.041,,,,380.1,1,5,2,105.2409,81.34,3.72682
Cc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1,3.49,0.9,,,,258.06,2,1,1,74.1024,48.65,3.48502
Cc1cccc(Cl)c1CNC(=O)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1,3.6,0.002,,,,434.05,5,7,5,107.6813,144.67,3.59802
Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3F)c3c(c2[nH]1)CC(C)(C)O3,7.39,0.0003,,,,532.13,3,4,4,133.3316,79.04,7.39202
Cc1cccc(Cl)c1Nc1nc2cc(C(=O)Nc3cc(C(F)F)ccc3F)c3c(c2[nH]1)CC(C)(C)O3,7.31,0.0008,,,,514.14,3,4,5,133.2866,79.04,7.31082
Cc1cccc(Cl)c1Oc1nn(-c2ccc(C(=O)O)cc2)c2ccc(C(=O)N(C)C)cc12,5.18,0.024,,,,449.11,1,5,5,122.3098,84.66,5.17962
Cc1cccc(CN2C(=O)c3cc(-c4nc(Nc5ccnn5C)ncc4C)cn3CC2C)n1,3.48,0.127,,,,442.22,1,8,5,124.9952,93.76,3.47854
Cc1cccc(NC(=O)c2cc(F)cc(C#N)c2)c1,3.26,0.017,,,,254.09,1,2,2,70.2472,52.89,3.2581
Cc1cccc(NC(=O)c2cc(F)cc(C#N)c2)n1,2.65,0.101,,,,255.08,1,3,2,68.0422,65.78,2.6531
Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1,3.67,0.016,,,,338.12,1,5,4,90.1702,77,3.67214
Cc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)n1,3.62,0.024,,,,363.11,1,6,4,96.3882,81.41,3.61642
Cc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1,2.93,0.066,,,,321.12,1,6,4,88.0072,89.89,2.92804
Cc1cccc(Nc2cc(NC3CCCCC3N)nnc2C(N)=O)n1,1.7,0.096,,,,341.2,4,7,5,96.6607,131.84,1.70432
Cc1cccc(Nc2ccc(-c3ccc(N4CCNCC4)nc3)cc2)n1,3.61,0.098,,,,345.2,2,5,4,107.0124,53.08,3.60522
Cc1cccc(OCCCCCCN2CC(O)C(O)C(O)C2CO)c1,0.69,0.2,,,,353.22,4,6,9,95.6092,93.39,0.69342
Cc1cccc(S(=O)(=O)Nc2ccc(C)n(CC(=O)NCCONC(=N)N)c2=O)c1,-0.2,0.543,,,,436.15,5,7,9,111.438,168.4,-0.20319
Cc1cccc2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CC(C)NC(C)C6)cc5)c4)CC3)cn12,6.29,0.012,,,,689.35,3,8,9,194.3891,112.89,6.28932
Cc1cccc2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCC(N7CCCC7)CC6)cc5)c4)CC3)cn12,7.17,0.02,,,,729.38,2,8,10,206.1584,104.1,7.16732
Cc1cccc2nc(C(O)=NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CC(C)NC(C)C6)cc5)c4)CC3)cn12,6.29,0.012,,,,689.35,3,8,9,196.0887,116.38,6.86412
Cc1cccc2nc(C(O)=NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(CN6CCC(N7CCCC7)CC6)cc5)c4)CC3)cn12,,0.02,,,,729.38,2,8,10,207.858,107.59,7.74212
CC1CCCCC1C(=O)N1CC(c2nc(-c3cccc(F)c3)no2)C1,3.63,0.034,,,,343.17,0,4,3,90.135,59.23,3.6278
Cc1ccccc1C(=O)Nc1cc(C#Cc2ccccc2)ccn1,4.04,0.017,,,,312.13,1,2,2,95.7912,41.99,4.04212
Cc1ccccc1C(=O)Nc1cc(C#N)ccn1,2.51,0.359,,,,237.09,1,3,2,68.0842,65.78,2.514
Cc1ccccc1C(=O)Nc1cc(Cl)ccn1,3.3,0.134,,,,246.06,1,2,2,68.3792,41.99,3.29572
Cc1ccccc1C(=O)Nc1ccc(C#N)cn1,2.51,0.025,,,,237.09,1,3,2,68.0842,65.78,2.514
Cc1ccccc1C(=O)Nc1ccc(F)cn1,2.78,0.44,,,,230.09,1,2,2,63.3272,41.99,2.78142
Cc1ccccc1C(=O)Nc1cccc(F)n1,2.78,0.33,,,,230.09,1,2,2,63.3272,41.99,2.78142
Cc1ccccc1C(=O)Nc1cccc(NC(=O)CC(C)C)c1,4.23,0.04,,,,310.17,2,2,5,93.6589,58.2,4.23192
Cc1ccccc1C(=O)Nc1ncccn1,2.04,0.024,,,,213.09,1,3,2,61.1642,54.88,2.03732
Cc1ccccc1-c1cc(C(=O)NCCCN2CCCC2)c2cn[nH]c2n1,3.15,0.43,,,,363.21,2,4,6,106.6859,73.91,3.14902
Cc1ccccc1C1CC(N2CCOCC2)CCC1C(=O)N1CC(c2ccccc2)(c2ccccc2)C1.O=C(O)C(F)(F)F,5.41,0.02,,,,608.29,1,4,5,161.3758,70.08,6.04132
Cc1ccccc1-c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1,3.07,0.069,,,,346.14,1,5,2,100.2309,81.34,3.07342
Cc1ccccc1COc1nc2c(cc1-c1nc(N)cc(N)n1)c(C)nn2-c1ccccc1,4.24,0.002,,,,437.2,2,8,5,128.9638,117.76,4.23774
Cc1ccccc1N=C(O)Nc1ccc(CC(=O)N2CC(F)CC2COc2ccc(C(=O)O)cc2)cc1Cl,5.55,0.02,,,,539.16,3,4,8,143.5918,111.46,5.56472
Cc1ccccc1N=C(O)Nc1ccc(CC(=O)N2CCOCC2C(=O)N2CCC(CC(=O)O)CC2)cc1,,0.2,,,,522.25,3,5,7,142.5483,131.77,3.13582
Cc1ccccc1N=c1[nH]c2ccc(CC(=O)N3CC(F)CC3COC3CCC(C(=O)O)CC3)cc2o1,5.02,0.03,,,,509.23,2,5,7,135.0185,108.13,4.44322
Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O,,,39.81,101.288583,,507.18,2,9,4,142.7102,124.74,4.28444
Cc1ccccc1N1CC(C)(C)N(C2CNCC(C(=O)NC(CC(C)C)c3ccc(F)cn3)C2)CC1=O.O=C(O)C=CC(=O)O,3.84,0.62,,,,625.33,4,7,9,168.027,152.17,3.54982
Cc1ccccc1NC1=NC(=O)C(C(C)C)S1,3.06,0.004,,,,248.1,1,3,2,73.4607,41.46,3.06092
Cc1ccccc1Nc1nccc(-c2cnn3ncccc23)n1,3.24,0.04,,,,302.13,1,6,3,88.4747,68,3.23832
CC1CCCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)c(Cl)c1Cl,4.86,0.009,,,,644.09,3,7,8,146.389,128.7,4.8613
CC1CCCCOC(CN(C)S(=O)(=O)c2ccc(F)cc2)C(C)CN(C(C)CN(C)C)C(=O)c2cc(NC(O)=Nc3ccccc3)ccc2O1,6.16,0.01,,,,711.35,2,7,9,194.3438,124.01,6.1688
CC1CCCN1CCCOc1ccc(C2=NN=C(O)C(C)(C)C2)cc1,3.19,0.74,,,,343.23,1,4,6,101.8218,57.42,4.0303
CC1CCCN1CCCOc1ccc(C2=NNC(=O)C(C)(C)C2)cc1,3.19,0.74,,,,343.23,1,4,6,99.9007,53.93,3.19
CC1CCCN1CCCOc1ccc(-c2ccc(=O)[nH]n2)cc1.Cl,2.69,0.56,,,,349.16,1,4,6,97.9227,58.22,3.1119
CC1CCCN1CCCOc1ccc(-c2cn[nH]c(=O)c2)cc1,2.69,0.8,,,,313.18,1,4,6,90.6747,58.22,2.6901
CC1CCCN1CCCOc1ccc(-c2cnn(-c3ccccn3)c(=O)c2)cc1,3.55,0.56,,,,390.21,0,6,7,113.446,60.25,3.5477
CC1CCCN1CCCOc1ccc(-c2cnnc(O)c2)cc1,2.69,0.8,,,,313.18,1,5,6,89.5138,58.48,3.1024
CC1CCCn2cnnc2-c2cccc(n2)NC(=O)c2ccccc2O1,3.15,0.031,,,,349.15,1,6,0,96.9722,81.93,3.1535
Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(C(=O)O)cc3)cc1)C(=O)N2c1ccncn1,4.55,0.016,,,,548.22,1,7,6,152.4463,119.83,4.55322
Cc1cccnc1CN1CCC2(CC1)C(=O)N(c1ccc(-c3ccc(N4CCOCC4)cc3)cc1)C(=O)N2c1cc(O)ncn1,4.4,0.027,,,,605.28,1,9,6,170.1838,115.23,4.39722
CC1CCCOc2cc(F)ccc2C(=O)Nc2cccc(n2)-c2nncn21,3.47,0.037,,,,367.14,1,6,0,97.0462,81.93,3.4651
CC1CCCOc2nn(C)cc2C(=O)Nc2cccc(n2)-c2nncn21,2.06,29,,,,353.16,1,8,0,93.8542,99.75,2.0595
Cc1ccn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)cc2)n1,3.38,0.077,,,,377.12,1,5,4,102.5283,77.12,3.38122
CC1CCN1c1nc(N2CC3C(CC(=O)O)C3C2)cc(C(F)(F)F)n1,2.25,0.08,,,,356.15,1,5,4,83.3948,69.56,2.2509
CC1CCn2cnnc2-c2cccc(n2)NC(=O)c2ccccc2OC1,3.01,0.012,,,,349.15,1,6,0,96.9242,81.93,3.011
Cc1ccnc(C2(C#N)CCN(Cc3cc4c(c5ccccc35)CN(C3CCCCC3O)C4=O)CC2)c1,4.86,0.006,,,,494.27,1,5,4,142.8603,80.46,4.8599
Cc1ccnc(-n2nnc3c2CCN(C(=O)c2cccc(C(F)(F)F)c2Cl)C3C)n1,3.8,0.085,,,,436.1,0,6,2,101.2955,76.8,3.79742
Cc1ccnc(NC(=O)C[N+]23CCC(CC2)C(OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)c1,4.71,0.018,,,,464.29,1,4,6,131.9111,68.29,4.70762
Cc1ccnc(NC(=O)c2cccc(F)c2C)c1,3.09,0.276,,,,244.1,1,2,2,68.0642,41.99,3.08984
Cc1ccnc(NC(=O)c2ccccc2C)c1,2.95,0.299,,,,226.11,1,2,2,68.1062,41.99,2.95074
Cc1ccnc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)n1,3.98,0.035,,,,398.19,1,7,4,118.0577,76.06,3.97542
Cc1ccncc1CN(c1ccc(OCC(N)=O)cc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1,3.82,0.11,,,,583.33,2,8,12,165.7216,137.47,3.81724
Cc1ccncc1CN(c1ccccc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(C#N)nc2C)CC1,4.95,0.06,,,,510.31,1,6,9,151.0322,85.15,4.95314
Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(F)cc3C2=O)cc1F,3.92,0.03,,,,382.08,1,4,3,95.3382,79.62,3.91912
Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(C)c3C2=O)cc1F,4.09,0.009,,,,378.1,1,4,3,100.1172,79.62,4.08844
Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)c(Cl)c1,4.43,0.051,,,,398.05,1,4,3,100.3902,79.62,4.43342
Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3cccc(F)c3C2=O)cc1F,3.92,0.027,,,,382.08,1,4,3,95.3382,79.62,3.91912
Cc1ccoc1C(=O)NCCc1csc(-c2ccccc2)n1,3.68,0.05,,,,312.09,1,4,5,87.0322,55.13,3.68402
CC1CCOc2cc(F)c(-c3cnn(CCN(C)C)c3)cc2C(=O)Nc2cccc(n2)-c2nncn2C1,3.58,0.015,,,,504.24,1,9,4,136.6572,102.99,3.5752
CC1CCOc2cc(F)ccc2C(=O)Nc2cccc(n2)-c2nncn2C1,3.15,0.003,,,,367.14,1,6,0,96.8822,81.93,3.1501
CC1CCOC2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12.[Na+],1.35,0.007,,,,441.11,1,6,3,97.6647,103.7,-2.2752
CC1CN(C(=O)C2CN(C(C)(C)C)CC2c2ccc(F)cc2F)CC(C)C1(O)c1ccc(F)cc1.Cl,4.92,0.07,,,,524.24,1,3,3,136.3678,43.78,5.3418
CC1CN(C(=O)C2CN(C(C)(C)C)CC2c2ccc(F)cc2F)CC(C)C1(O)c1ccccc1,,,25.12,63.912816,,470.27,1,3,3,129.1618,43.78,4.7809
CC1CN(C(=O)C2CN(C(C)(C)C)CC2c2ccc(F)cc2F)CC(C)C1(O)c1ccccc1.Cl,4.78,0.13,,,,506.25,1,3,3,136.4098,43.78,5.2027
CC1CN(C(=O)c2nsc3cc(Nc4n[nH]c5cccnc45)ccc23)CC(C)O1,3.56,0.013,,,,408.14,2,7,3,112.7039,96.03,3.5606
CC1CN(C(=O)CCC2(C)NC(=O)NC2=O)CCN1c1ccc(Cl)c(Cl)c1,2.41,0.18,,,,412.11,2,4,4,104.1634,81.75,2.4088
CC1CN(C(=O)CCC2(C3CC3)NC(=O)NC2=O)CCN1c1cc(F)cc(F)c1,1.77,0.07,,,,406.18,2,4,5,101.1094,81.75,1.7703
CC1CN(C(=O)NC(Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CC(C)N1,,,10.72,27.274896,,571.39,3,4,6,158.7741,93.78,4.2324
CC1CN(C(C)CO)S(=O)(=O)c2ccc(C#Cc3cccc(F)c3)cc2OC1CN(C)C(=O)NC1CCCCC1,3.97,0.005,,,,571.25,2,5,5,150.8763,99.18,3.9682
Cc1cn(-c2c(Cl)cccc2Cl)c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc12,4.89,0.027,,,,494.14,1,7,4,139.3267,66.29,4.89132
CC1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(C(C)Nc4cc(F)cc(F)c4)c3o2)CCO1,4.17,0.14,,,,471.2,1,6,5,126.5242,75.02,4.1712
CC1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN(C)c4cc(F)cc(F)c4)c3o2)CCO1,3.63,,5,12.7215,,471.2,0,6,5,126.5935,66.23,3.6345
CC1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5c(F)cc(F)cc54)c3o2)CCO1,3.4,,8,20.3544,,499.19,0,7,4,131.0315,75.46,3.3971
CC1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN4CCOc5ccc(F)cc54)c3o2)CCO1,3.26,,15,38.1645,,481.2,0,7,4,131.0735,75.46,3.258
CC1CN(c2cc(=O)c3cc(C(=O)N4CCOCC4)cc(CN4CCOc5ccc(F)cc54)c3o2)CCO1,3.03,,4,10.1772,,523.21,0,8,4,139.7785,84.69,3.0286
CC1CN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC(C)O1,2.42,0.003,,,,510.28,1,7,2,141.6057,85.01,2.4196
Cc1cn(-c2ccc(-c3cn(C4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)c(F)c2)cn1,4.8,0.013,,,,502.15,0,6,4,119.441,68.84,4.80022
Cc1cn(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c(F)cccc43)cc2)cn1,3.38,0.102,,,,377.12,1,5,4,102.5283,77.12,3.38122
Cc1cn(-c2ccc(CNS(=O)(=O)c3cc(F)ccc3F)cc2)c(C)n1,3.25,,9.6,24.42528,,377.1,1,4,5,93.4215,63.99,3.24584
CC1CN(c2ccc(S(C)(=O)=O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1,2.4,0.01,,,,543.23,2,8,5,140.3218,115.73,2.4037
Cc1cn(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1,3.26,0.021,,,,415.18,1,8,1,114.2362,99.75,3.25912
CC1CN(c2ccc3c(n2)NC(=O)CO3)C(c2ccccc2)CO1,2.38,0.15,,,,325.14,1,5,2,90.3047,63.69,2.3789
CC1CN(c2ccc3c(Nc4ccc(Cl)c(-c5ncc(-c6ccccc6)[nH]5)c4)nccc3n2)CCO1,6.31,0.039,,,,496.18,2,6,5,144.9174,78.96,6.309
Cc1cn(C2CCCN(C(CC(C)(C)C)c3ccc(C(=O)O)c(Oc4cccc(Br)c4)c3)C2)c(=O)[nH]c1=O,5.91,0.032,,,,583.17,2,6,7,150.334,104.63,5.91242
Cc1cn(C2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)[nH]c1=O,3.02,0.01,,,,491.09,2,7,5,122.7223,121.7,3.02212
Cc1cn(C2CCCN(S(=O)(=O)c3ccc(O)c(Oc4cccc(Cl)c4)c3)C2)c(=O)nc1O,3.02,0.01,,,,491.09,2,8,5,121.5614,121.96,3.43442
CC1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccc(CS(C)(=O)=O)cc2F)cn1,2.86,0.006,,,,530.14,0,10,7,119.6328,114.55,2.8562
CC1CN(c2nc(C(F)(F)F)no2)CCN1c1ncc(OCc2ccncc2C#N)cn1,2.44,0.01,,,,446.14,0,10,5,103.637,117.09,2.43918
CC1CN(c2noc(C(F)(F)F)n2)CCN1c1ncc(OCc2ccncc2C#N)cn1,2.44,0.007,,,,446.14,0,10,5,103.637,117.09,2.43918
Cc1cn(CC(=O)c2ccc(-c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)cn2)c(C)n1,3.2,0.12,,,,475.18,0,9,7,123.2995,108.03,3.20084
Cc1cn(CC(=O)c2ccc(-c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)cn2)cn1,2.89,0.31,,,,461.16,0,9,7,118.5625,108.03,2.89242
CC1CN(Cc2cc(Cl)cc(NC(=O)CC(CCC(=O)O)c3ccccc3)c2Cl)CCN1C(=O)C1CCCC1,6.19,0.003,,,,573.22,2,4,10,154.1715,89.95,6.1935
CC1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1,,,13.5,34.34805,,434.12,1,3,6,114.3998,60.85,3.8959
CC1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1S(=O)(=O)Cc1ccccc1,,,8.7,22.13541,,436.12,1,4,7,113.3026,77.92,3.0032
CC1CN(Cc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)CC(C)O1,3.81,0.01,,,,399.14,1,5,4,108.8179,68.45,3.8105
CC1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(N=C(O)c5cc6ccccn6n5)CC4)c3)cc2)CC(C)N1,,0.045,,,,675.33,3,8,9,191.3517,116.38,6.5557
CC1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5cc6ccccn6n5)CC4)c3)cc2)CC(C)N1,5.98,0.045,,,,675.33,3,8,9,189.6521,112.89,5.9809
Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3cc(NS(=O)(=O)c4ccc(F)c(F)c4)no3)cc(F)cc12,7.18,0.016,,,,565.02,1,5,6,134.8605,77.13,7.17792
Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nnc(NS(=O)(=O)c4cc(F)c(F)cc4F)o3)cc(F)cc12,6.71,0.006,,,,584.01,1,6,6,132.6135,90.02,6.71202
Cc1cn(Cc2ccc(Cl)cc2Cl)c2c(-c3nnc(NS(=O)(=O)c4ccc(Cl)c(Cl)c4)o3)cc(F)cc12,7.6,0.028,,,,597.96,1,6,6,142.7595,90.02,7.60152
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1,4.5,0.012,11.8,30.02274,,459.2,3,9,6,129.6711,108.71,4.50042
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(Cc3ccccn3)ns2)n1,3.61,0.009,,,,388.12,2,8,5,107.7454,96.68,3.61372
Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)cc2F)n1,2.36,,2,5.0886,,420.18,3,7,4,113.7616,103.24,2.35592
CC1Cn2c(nnc2C(C)(F)F)CN1C(=O)c1cccc(C(F)(F)c2n[nH]c(=O)c3ccccc23)c1,3.81,0.089,1.2,3.05316,,500.16,1,6,4,120.7272,96.77,3.8109
CC1Cn2c(nnc2-c2cc(F)ccn2)CN1C(=O)c1cccc(Cl)c1Cl,3.83,0.254,,,,405.06,0,5,2,99.0085,63.91,3.8305
CC1Cn2c(nnc2-c2cc[nH]n2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl,3.38,0.08,,,,410.09,1,5,3,93.3932,79.7,3.3849
CC1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl,4.8,0.131,,,,438.09,0,4,2,101.2055,51.02,4.8009
CC1Cn2c(nnc2-c2ccc(F)cc2)CN1C(=O)c1cccc(Cl)c1Cl,4.44,0.115,,,,404.06,0,4,2,101.2135,51.02,4.4355
CC1Cn2c(nnc2-c2ccccn2)CN1C(=O)c1cccc(Cl)c1Cl,3.69,0.51,,,,387.07,0,5,2,99.0505,63.91,3.6914
CC1Cn2c(nnc2-c2cccnc2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl,4.06,0.22,,,,421.09,0,5,3,99.0425,63.91,4.0568
CC1Cn2c(nnc2-c2cnccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl,3.45,0.13,,,,422.09,0,6,3,96.8375,76.8,3.4518
CC1Cn2c(nnc2-c2cnccn2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl,3.45,0.302,,,,422.09,0,6,2,96.8375,76.8,3.4518
CC1Cn2c(nnc2-c2ncccn2)C(=O)N1Cc1cccc(C(F)(F)F)c1Cl,3.45,0.21,,,,422.09,0,6,3,96.8375,76.8,3.4518
CC1CN2c3c(cc4c(C(C)(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,2.16,0.042,,,,444.18,2,7,0,111.6284,113.77,2.1551
CC1CN2c3c(cc4c(C(F)F)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,1.8,0.028,,,,438.12,2,7,1,97.8854,113.77,1.7952
CC1CN2c3c(cc4c(C5CC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,1.73,0.052,,,,428.15,2,7,1,104.9034,113.77,1.735
CC1CN2c3c(cc4c(N)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,0.44,0.13,,,,403.13,3,8,0,97.3408,139.79,0.4398
CC1CN2c3c(cc4c(N5C(=O)OCC5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,1.2,0.18,,,,487.15,2,9,1,116.2174,143.31,1.2027
CC1CN2c3c(cc4c(-n5cc(C#N)cn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,0.91,0.044,,,,479.14,2,10,1,114.7654,155.38,0.91498
CC1CN2c3c(cc4c(-n5ccnc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,1.04,0.031,,,,454.14,2,9,1,110.0504,131.59,1.0433
CC1CN2c3c(cc4c(-n5ccnn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,0.44,0.054,,,,455.14,2,10,1,107.8454,144.48,0.4383
CC1CN2c3c(cc4c(-n5cncn5)noc4c3Cl)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,0.95,0.074,,,,471.11,2,10,1,112.8974,144.48,0.9526
CC1CN2c3c(cc4c(-n5cncn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,0.44,0.13,,,,455.14,2,10,1,107.8454,144.48,0.4383
CC1CN2c3c(cc4c(-n5cnnc5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,0.44,0.34,,,,455.14,2,10,1,107.8454,144.48,0.4383
CC1CN2c3c(cc4c(-n5nccn5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,0.44,0.031,,,,455.14,2,10,1,107.8454,144.48,0.4383
CC1CN2c3c(cc4c(-n5ncnc5C#N)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,0.31,0.076,,,,480.13,2,11,1,112.5604,168.27,0.30998
CC1CN2c3c(cc4c(-n5ncnc5CN(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,0.5,0.18,,,,512.19,2,11,3,125.2364,147.72,0.4999
CC1CN2c3c(cc4c(-n5ncnc5CO)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,-0.07,0.17,,,,485.15,3,11,2,113.7682,164.71,-0.0694
CC1CN2c3c(cc4c(-n5ncnc5N(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,0.5,0.13,,,,498.18,2,11,2,122.1724,147.72,0.5043
CC1CN2c3c(cc4c(-n5ncnc5N)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,0.02,0.11,,,,470.15,3,11,1,112.2578,170.5,0.0205
CC1CN2c3c(cc4c(-n5ncnc5N5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,0.27,0.17,,,,540.19,2,12,2,130.8774,156.95,0.2749
CC1CN2c3c(cc4c(-n5ncnc5NCCN(C)C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,0.41,0.53,,,,541.22,3,12,5,134.8891,159.75,0.4118
CC1CN2c3c(cc4c(-n5ncnc5NCCN5CCOCC5)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,0.18,0.11,,,,583.23,3,13,5,143.5941,168.98,0.1824
CC1CN2c3c(cc4c(-n5ncnc5NCCO)noc4c3F)CC3(C(=O)NC(=O)NC3=O)C2C(C)O1,-0.16,0.14,,,,514.17,4,12,4,123.4209,176.74,-0.1575
Cc1cn2cc([N+](=O)[O-])nc2c(=O)n1Cc1ccc(OC(F)(F)F)cc1,2.66,0.02,,,,368.07,0,7,4,83.0704,91.67,2.65952
Cc1cn2cc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)cc(C)c2n1,2.38,0.11,,,,388.2,0,7,2,114.832,58.15,2.37784
Cc1cn2cc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)cc(F)c2n1,2.21,0.22,,,,392.18,0,7,2,110.053,58.15,2.20852
Cc1cn2cc(-c3cc4ccc(N5CCN(C)CC5)cc4c(=O)o3)nc2c(C)n1,2.87,0.07,,,,389.19,0,7,2,113.649,66.88,2.87134
Cc1cn2cc(-c3cc4ccc(N5CCN(C)CC5)cc4oc3=O)nc2c(C)n1,2.87,0.03,,,,389.19,0,7,2,113.649,66.88,2.87134
Cc1cn2cc(-c3cc4ccc(N5CCN(C)CC5)cc4oc3=O)nc2cn1,2.56,0.03,,,,375.17,0,7,2,108.912,66.88,2.56292
Cc1cn2cc(-c3cc4ccc(N5CCNCC5)cc4c(=O)o3)nc2c(C)n1,2.53,0.1,,,,375.17,1,7,2,109.0217,75.67,2.52914
Cc1cn2cc(NC(=O)c3ccc(N4CCNC(C)C4)cc3F)nc2c(C)n1,2.54,0.186,,,,382.19,2,6,3,106.4919,74.56,2.53564
Cc1cn2nc(-c3cc(=O)n4cc(N5CCN(C)CC5)ccc4n3)cc2c(C)n1,1.77,0.2,,,,389.2,0,8,2,112.627,71.04,1.77284
Cc1cn2nc(-c3cc(=O)n4cc(N5CCNCC5)ccc4n3)cc2c(C)n1,1.43,0.3,,,,375.18,1,8,2,107.9997,79.83,1.43064
Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(C#N)C1,3.39,0.02,,,,527.15,1,8,5,136.587,123.7,3.3898
Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(F)C1,3.59,0.033,,,,520.15,1,7,5,132.38,99.91,3.58812
Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(N)C1,2.58,0.056,,,,517.17,2,8,5,135.4594,125.93,2.57732
Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CC(O)C1,2.61,0.055,,,,518.15,2,8,5,133.4908,120.14,2.61092
Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(F)(F)C1,4.28,0.0064,,,,552.15,1,7,5,137.048,99.91,4.27542
Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC(N)C1,2.97,0.043,,,,531.18,2,8,5,140.0764,125.93,2.96742
Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCC1,3.64,0.018,,,,502.16,1,7,5,132.101,99.91,3.64012
Cc1cn2nc(C3CCCCN3C(=O)c3cc(Cl)ccc3NS(C)(=O)=O)cc2nc1N1CCCC1,4.03,0.0094,,,,516.17,1,7,5,136.718,99.91,4.03022
Cc1cn2nc(C3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)cc2nc1C,3.09,0.058,,,,427.17,1,6,4,114.998,96.67,3.08504
Cc1cnc(C)n1CC(=O)c1ccc(-c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)cn1,3.2,0.1,,,,475.18,0,9,7,123.2995,108.03,3.20084
Cc1cnc(-c2ccc(OC(F)(F)F)cc2)n1Cc1ccccc1OCCCC(C)CC(=O)O,6.08,0.001,,,,476.19,1,5,11,120.7728,73.58,6.07522
Cc1cnc(N)nc1OCC(C)(C)C,1.79,0.06,,,,195.14,1,4,2,56.1314,61.03,1.79212
Cc1cnc(N)nc1OCC(C)(C)CO,0.76,0.46,,,,211.13,2,5,4,57.5432,81.26,0.76452
Cc1cnc(NC(=O)C[N+]23CCC(CC2)C(OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)cn1,4.1,0.04,,,,465.29,1,5,6,129.7061,81.18,4.10262
Cc1cnc(NC(=O)NC23CC4CC(CC(C4)C2)C3)s1,3.54,0.002,,,,291.14,2,3,2,79.9084,54.02,3.54182
Cc1cnc(Nc2cccc(C#N)c2)nc1-c1cnn2ncccc12,3.11,0.01,,,,327.12,1,7,3,93.1897,91.79,3.11
Cc1cnc(Nc2ccnc3cc(-c4cnc(N5CCCN(C)CC5)nc4)ccc23)cn1,3.68,0.22,,,,426.23,1,8,4,127.1477,82.96,3.67572
Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1,2.23,0.01,,,,524.19,3,8,12,139.6231,127.24,2.22852
Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CCCNC1,1.82,0.12,,,,567.24,4,9,12,152.4928,139.27,1.81812
Cc1cnc(NCCc2ccccn2)c(=O)n1CC(=O)NCc1cccc(Cl)c1,2.57,0.06,,,,411.15,2,6,8,112.9634,88.91,2.57112
Cc1cnc(NCCc2ccccn2)c(=O)n1CC(O)=NCc1cc(Cl)ccc1OCC(O)=NC1CCCNC1,,0.12,,,,567.24,4,9,12,156.335,146.25,3.49872
Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1,1.28,0.3,,,,368.2,2,7,6,104.087,96.17,1.27954
Cc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC(F)F)c3C)c2c1,1.81,0.3,,,,391.15,2,7,7,96.392,102.16,1.81494
Cc1cnc2c(-c3ccc(F)cc3)cnn2c1NCc1ccccn1,3.85,0.004,,,,333.14,1,5,4,94.6817,55.11,3.85092
Cc1cncc(Nc2ccnc3cc(-c4cnc(N5CCCN(C)CC5)nc4)ccc23)n1,3.68,0.23,,,,426.23,1,8,4,127.1477,82.96,3.67572
CC1COc2c(N3CC4CC(F)(F)CC(N)C4C3)c(F)cc3cc(C(=O)O)c(=O)n1c23,2.6,0.18,,,,437.16,2,6,2,106.6807,97.79,2.601
CC1COc2c(N3CCC(C4(N)CC4)C3)c(F)cc3cc(C(=O)O)c(=O)n1c23,2.11,0.76,,,,387.16,2,6,3,101.8037,97.79,2.1098
CC1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)O)cn1c23.Cl,1.54,0.784,,,,397.12,1,6,2,102.2893,75.01,1.9658
CC1COC2Cn3cc(C(=O)NCc4ccc(F)nc4F)c(=O)c(O)c3C(=O)N12,0.36,0.001,,,,406.11,2,7,3,93.0615,113.76,0.3577
CC1COC2Cn3cc(C(=O)NCc4ccc5nonc5c4)c(=O)c(O)c3C(=O)N12,0.22,0.001,,,,411.12,2,9,3,100.7125,139.79,0.2207
CC1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1,2.93,,50,127.215,,473.21,2,7,6,128.1412,113.52,2.9323
CC1COCCN1c1cc(C2(S(C)(=N)=O)CC2)nc(-c2cc[nH]c3nccc2-3)n1,2.86,0.26,2,5.0886,,412.17,2,7,4,111.5608,107.85,2.86227
CC1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1,2.69,,37.8,96.17454,,471.19,2,7,6,126.0272,113.52,2.6863
CC1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1,2.88,0.092,,,,412.16,1,6,4,112.7075,88.18,2.8837
CC1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cncc3[nH]ccc23)n1,2.28,0.26,,,,413.15,1,7,4,110.5025,101.07,2.2787
CC1COCCN1c1cc(-c2ccnn2C)c2ccnc(-c3ccn[nH]3)c2n1,2.65,0.03,,,,375.18,1,7,3,106.9487,84.75,2.6455
CC1COCCN1c1nc(-c2ccc(NC(=O)NCCO)cc2)nc2c1COC2(C)C,2.25,0.28,,,,427.22,3,7,5,117.0172,108.84,2.2478
CC1COCCN1c1nc(-c2ccc(Nc3cccc(=O)[nH]3)cc2)nc2c1COC2(C)C,3.57,0.02,,,,433.21,2,7,4,123.2554,92.37,3.5659
CC1COCCN1c1nc(N2CCOCC2C)c2ccc(-c3ccc4nc[nH]c(=O)c4c3)nc2n1,2.38,,176.4,448.81452,,473.22,1,9,3,133.9447,109.36,2.3785
CC1COCCN1c1nc(N2CCOCC2C)c2ccc(-c3cccc(C(=O)NCCO)c3)nc2n1,,,10,25.443,,492.25,2,9,6,137.442,112.94,1.8641
Cc1csc(N(C)C(=O)CSc2ccc(-c3ccccc3)nn2)n1,3.66,0.02,,,,356.08,0,6,5,98.453,58.98,3.66362
Cc1csc(NC(=O)c2cc(C(F)(F)c3cncnc3)cc3cccnc23)n1,4.18,0.014,,,,397.08,1,6,4,101.5752,80.66,4.18212
Cc1csc(NC(=O)c2cc(F)cc(C#N)c2)n1,2.71,0.016,,,,261.04,1,4,2,65.9192,65.78,2.7146
Cc1csc(NC(=O)NC23CC4CC(CC(C4)C2)C3)n1,3.54,0.003,,,,291.14,2,3,2,79.9084,54.02,3.54182
Cc1csc(NC(=O)NC2C3CC4CC(C3)CC2C4)n1,3.4,0.007,,,,291.14,2,3,2,79.8384,54.02,3.39772
Cc1csc2nc(C(C)Nc3ncnc4[nH]cnc34)c(-c3cccc(F)c3)c(=O)n12,3.71,0.17,,,,421.11,2,8,4,113.1914,100.86,3.70992
Cc1csc2nc(N3CCC(C)N(C(=O)c4ccccc4-n4nccn4)CC3)nc(N)c12,2.9,0.015,,,,448.18,1,9,3,125.2519,106.06,2.90362
Cc1n[nH]c(=O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1,3.14,0.42,,,,339.19,1,4,4,97.8927,58.22,3.14102
Cc1n[nH]c(C)c1C(C)NC(=O)COc1cc(C(F)(F)F)c2c(-c3ccccc3)nn(C)c2n1,4.25,0.04,,,,472.18,2,6,6,119.0614,97.72,4.25024
Cc1n[nH]c(C)c1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1,4.89,0.05,,,,449.15,4,6,7,125.6845,126.11,4.89411
CC1NC(=O)C(C(C)C)NC(=O)C(C)(C)C=Cc2cc3cc(ccc3cn2)C(C)OC(=O)C2CCCN(N2)C1=O,3.03,0.18,,,,549.3,3,7,1,151.3091,129.73,3.0331
CC1NC(=O)C(C(C)C)NC(=O)C(C)(C)C=Cc2ccc3ccc(nc3c2)C(C)OC(=O)C2CCCN(N2)C1=O,3.03,0.19,,,,549.3,3,7,1,151.3091,129.73,3.0331
CC1NC(=O)C(C(C)C)NC(=O)CC=Cc2cc3cc(ccc3cn2)C(C)OC(=O)C2CCCN(N2)C1=O,2.4,0.32,,,,521.26,3,7,1,142.1451,129.73,2.397
CC1NC(=O)C(C(C)C)NC(=O)CC=Cc2ccc3ccc(cc3c2)C(C)OC(=O)C2CCCN(N2)C1=O,3,0.05,,,,520.27,3,6,1,144.3501,116.84,3.002
CC1NC(=O)C(C(C)C)NC(=O)CC=Cc2ccc3ccc(nc3c2)C(C)OC(=O)C2CCCN(N2)C1=O,2.4,0.4,,,,521.26,3,7,1,142.1451,129.73,2.397
CC1NC(=O)C(C(C)C)NC(=O)CCC=Cc2cc3cc(ccc3cn2)C(C)OC(=O)C2CCCN(N2)C1=O,2.79,0.12,,,,535.28,3,7,1,146.7621,129.73,2.7871
CC1NC(=O)C(C(C)C)OC(=O)C(C)(C)C=Cc2cc3cc(ccc3cn2)C(C)NC(=O)C2CCCN(N2)C1=O,3.03,0.23,,,,549.3,3,7,1,151.3091,129.73,3.0331
CC1NC(=O)C(C(C)C)OC(=O)C(C)(C)C=Cc2ccc3ccc(nc3c2)C(C)NC(=O)C2CCCN(N2)C1=O,3.03,0.096,,,,549.3,3,7,1,151.3091,129.73,3.0331
CC1NC(=O)C(C(C)C)OC(=O)C(CO)(CO)C=Cc2ccc3ccc(nc3c2)C(C)NC(=O)C2CCCN(N2)C1=O,0.98,0.66,,,,581.28,5,9,3,154.1327,170.19,0.9779
CC1NC(=O)C(C(C)C)OC(=O)C2(C=Cc3ccc4ccc(nc4c3)C(C)NC(=O)C3CCCN(N3)C1=O)CCOCC2,2.8,0.28,,,,591.31,3,8,1,160.0141,138.96,2.8037
CC1NC(=O)C(C(C)C)OC(=O)C2(C=Cc3ccc4ccc(nc4c3)C(C)NC(=O)C3CCCN(N3)C1=O)CCS(=O)(=O)CC2,2.2,0.51,,,,639.27,3,9,1,167.8489,163.87,2.2019
CC1NC(=O)C(C(C)C)OC(=O)C2(C=Cc3ccc4ccc(nc4c3)C(C)NC(=O)C3CCCN(N3)C1=O)COCCOC2,2.04,0.52,,,,607.3,3,9,1,161.5991,148.19,2.0401
CC1NC(=O)C(C(C)C)OC(=O)C2(C=Cc3ccc4ccc(nc4c3)C(C)NC(=O)C3CCCN(N3)C1=O)COCOC2,2,0.41,,,,593.28,3,9,1,156.7321,148.19,1.9976
CC1NC(=O)c2cc(-c3cccc4c(=O)n(C)c(NC(C)(C)C)nc34)[nH]c21,2.94,0.079,,,,365.19,3,5,2,106.0276,91.81,2.9434
CC1NC(=O)c2cc(-c3cccc4c(=O)n(C5(C)CC5)c(NC5(C)CC5)nc34)[nH]c21,3.67,0.039,,,,403.2,3,5,4,115.8146,91.81,3.6694
Cc1nc(C#Cc2ccnc(Cl)c2)c(C)n1-c1ccc(OC(F)(F)F)cc1,4.84,0.003,,,,391.07,0,4,2,94.948,39.94,4.83594
Cc1nc(C(=O)Nc2ccnc(Cl)n2)c(C)n1-c1ccc(F)cc1,3.32,,0.99,2.518857,,345.08,1,5,3,87.9912,72.7,3.32394
Cc1nc(C(NC(=O)c2ccc(-c3ccc(Cl)cc3)[nH]2)C2CCCCN2)sc1CO,4.21,0.114,,,,444.14,4,5,6,119.8614,90.04,4.20552
Cc1nc(C)c(C(=O)N2CCCCC2(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)s1,3.16,0.13,,,,499.17,3,7,5,127.9202,128.28,3.15944
Cc1nc(C)c(C(=O)N2CCCCC2c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)s1,2.99,0.1,,,,485.15,3,7,5,123.3092,128.28,2.98534
Cc1nc(C)c(-c2ccc(C34CCC(C(=O)O)(CC3)CC4)cc2)nc1C(N)=O,3.54,0.006,,,,379.19,2,4,4,104.9087,106.17,3.53594
Cc1nc(C)c(-c2ccc(-c3ccc(C(C)C(=O)O)cc3Cl)cc2)nc1C(N)=O,4.37,0.008,,,,409.12,2,4,5,111.9567,106.17,4.36784
Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)NC(C)(C)C(=O)O)CC3)cc2)nc1C(N)=O,3.5,0.078,,,,452.24,3,5,7,124.6334,135.27,3.50264
Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)NS(C)(=O)=O)CC3)cc2)nc1C(N)=O,2.6,0.11,,,,444.18,2,6,6,117.7624,132.11,2.59904
Cc1nc(C)c(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)nc1C(N)=O,3.61,0.047,,,,367.19,2,4,5,102.4117,106.17,3.60784
Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3Cl)c(Cl)c2)nc1C(N)=O,4.46,0.003,,,,429.06,2,4,5,112.2557,106.17,4.46024
Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3Cl)cc2)nc1C(=N)O,3.81,0.015,,,,395.1,3,4,5,108.1853,107.16,4.59131
Cc1nc(C)c(-c2ccc(-c3ccc(CC(=O)O)cc3Cl)cc2)nc1C(N)=O,3.81,0.015,,,,395.1,2,4,5,107.2457,106.17,3.80684
Cc1nc(C)c(-c2ccc(C3CCC(CC(N)=O)CC3)cc2)nc1C(N)=O,3.01,0.13,,,,366.21,2,4,5,103.9703,111.96,3.00854
Cc1nc(C)c(-c2ccc(C3CCC(Cc4nnn[nH]4)CC3)cc2)nc1C(N)=O,2.89,0.009,,,,391.21,2,6,5,108.0406,123.33,2.88894
Cc1nc(C)c(-c2ccc(C3CCC(CCO)CC3)cc2)nc1C(N)=O,3.52,0.03,,,,353.21,2,4,5,101.8617,89.1,3.51554
Cc1nc(C)c(-c2ccc3c(c2)CCC32CCC(CC(=O)O)CC2)nc1C(N)=O,3.71,0.013,,,,393.21,2,4,4,109.6697,106.17,3.70824
Cc1nc(C2(c3cnn(C)c3)NC(c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)no1,4.3,0.008,,,,494.2,3,7,4,133.9861,113.24,4.30092
Cc1nc(-c2ccc(C)c(NC(=O)c3ccc(OCc4ccccn4)cc3)c2)c[nH]1,4.92,0.032,,,,398.17,2,4,6,116.4619,79.9,4.91984
Cc1nc(-c2ccc3c(c2)CCC3NC(=O)c2cnn(C)c2)no1,2.2,0.14,,,,323.14,1,6,3,86.2072,85.84,2.19582
Cc1nc(-c2cccc3ccccc23)sc1C(=O)N1CCC(CO)CC1,4.12,0.005,,,,366.14,1,4,3,105.5063,53.43,4.11622
Cc1nc(C2CCN(C(=O)C3CC(C)(N(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1,6.38,0.33,,,,575.2,0,5,5,148.586,54.26,6.38082
Cc1nc(C2CCN(C(=O)C3CC(C)(N(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1,6.04,0.05,,,,555.26,0,5,5,148.313,54.26,6.03584
Cc1nc(C2CCN(C(=O)C3CC(C)(N(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1,5.87,0.32,,,,559.23,0,5,5,143.534,54.26,5.86652
Cc1nc(C2CCN(C(=O)C3CC(C)(N)CC3c3ccc(F)cc3F)CC2)n(-c2cc(Cl)ccc2Cl)n1,5.78,0.245,,,,547.17,1,5,4,139.0864,77.04,5.77792
Cc1nc(C2CCN(C(=O)C3CC(C)(N)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1,5.43,0.076,,,,527.23,1,5,4,138.8134,77.04,5.43294
Cc1nc(C2CCN(C(=O)C3CC(C)(N)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(Cl)c2)n1,5.26,0.205,,,,531.2,1,5,4,134.0344,77.04,5.26362
Cc1nc(C2CCN(C(=O)C3CC(N(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)c(C)c2)n1,5.65,0.22,,,,541.24,0,5,5,143.696,54.26,5.64574
Cc1nc(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2)n1,5.73,0.25,,,,541.24,0,5,4,143.576,54.26,5.72742
Cc1nc(C2CCN(C(=O)C3CN(C(C)(C)C)CC3c3ccc(F)cc3F)CC2)n(-c2ccc(F)c(F)c2)n1,5.35,0.7,,,,543.26,0,5,4,138.482,54.26,5.35222
Cc1nc(C2CCN(C(=O)C3CNCC3c3ccc(F)cc3F)CC2)n(-c2ccc(Cl)cc2)n1,4.22,0.12,,,,485.18,1,5,4,125.1197,63.05,4.21652
Cc1nc(CC2(C)CC(c3cccc(Cl)c3)C(c3ccc(Cl)cc3)N(C(CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)ccc1C(=O)O,7.69,,26,66.1518,,670.2,1,5,9,177.6451,104.64,7.69312
Cc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1,2.44,0.01,,,,366.25,0,6,4,107.862,48.39,2.44122
Cc1nc(CN2CCCC2c2ncccc2C)cc(N2CCN(C)CC2)n1,2.58,0.05,,,,366.25,0,6,4,107.838,48.39,2.57734
Cc1nc(COc2ccc(CC(N=C(O)OC3COC4OCCC34)C(O)CN(CC(C)C)S(=O)(=O)c3ccc4c(c3)OCO4)cc2)cs1,,0.02,,,,703.22,2,12,14,176.0214,158.47,4.07012
Cc1nc(CSc2nc(NC(C)CO)c3sc(=O)[nH]c3n2)cs1,2.23,0.0087,3.3,8.39619,,369.04,3,9,6,94.6182,103.79,2.22952
Cc1nc(N)c2ncn(C3OC(CN(C)CC=CCN)C(O)C3O)c2n1,-1.22,0.588,,,,363.2,4,10,6,96.0874,148.57,-1.21718
Cc1nc(N)ccc1CNC(=O)Cc1c(C#N)ccc(NCC(F)(F)c2ccccn2)c1F,3.44,0.11,,,,454.17,3,6,8,116.6728,116.72,3.4408
Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O,1.7,0.22,,,,455.16,3,7,8,123.3606,136.18,1.70064
Cc1nc(N)ccc1CNC(=O)Cn1c(C2CC2)ccc(NS(=O)(=O)Cc2ccc(Cl)cc2)c1=O,2.92,0.06,,,,515.14,3,7,9,135.6086,136.18,2.92302
Cc1nc(N)nc(-c2cc(Cl)cnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)n1,2.49,0.002,,,,469.06,3,9,6,115.9766,151.91,2.48792
Cc1nc(N2CCC(O)(C3CC3)CC2)nc2ccc(N=C(O)C=Cc3ccc(Cl)cc3)cc12,,0.005,,,,462.18,2,5,5,133.6056,81.84,5.63432
Cc1nc(N2CCCC2)ncc1-c1ccc2cc(CCN3CCCC3C)ccc2n1,4.63,0.19,,,,401.26,0,5,5,122.926,45.15,4.62722
Cc1nc(Nc2ccc(C(=O)O)cc2)ncc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2cccc(Cl)c2)CC1,5.5,0.11,,,,604.26,2,7,8,163.727,111.13,5.50252
Cc1nc(Nc2nc3cnc(N4CCN(C)CC4)cc3[nH]2)cc(C2CC2)c1F,3.17,0.051,11.3,28.75059,,381.21,2,6,4,107.7884,72.97,3.17322
Cc1nc(Nc2ncc(C(=O)Nc3c(C)cncc3Cl)s2)cc(N2CCN(CCO)CC2)n1,2.71,0.02,,,,488.15,3,10,7,129.8417,119.4,2.70854
Cc1nc(Nc2ncc(C(=O)Nc3c(C)nn(C)c3C)s2)cc(N2CCN(CCO)CC2)n1,1.7,0.05,,,,471.22,3,11,7,128.5397,124.33,1.70206
Cc1nc(Nc2ncc(C(=O)Nc3c(C)noc3C)s2)cc(N2CCN(CCO)CC2)n1,1.96,0.06,,,,458.18,3,11,7,121.8347,132.54,1.95656
Cc1nc(Nc2ncc(C(=O)Nc3c(Cl)ccnc3C)s2)cc(NN2CCN(CCO)CC2)n1,2.53,0.07,,,,503.16,4,11,8,132.8244,131.43,2.53104
Cc1nc(Nc2ncc(C(=O)Nc3ncccc3C)s2)cc(N2CCN(CCO)CC2)n1,2.06,0.09,,,,454.19,3,10,7,124.8317,119.4,2.05514
Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2cccc(Cl)c2)CC1,6.16,0.043,,,,604.25,1,6,8,162.7233,95.44,6.15622
Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2cccc(F)c2)CC1,5.64,0.052,,,,588.27,1,6,8,157.6713,95.44,5.64192
Cc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2ccccc2)CC1,5.5,0.067,,,,570.28,1,6,8,157.7133,95.44,5.50282
Cc1nc(Oc2ccc(C(N)=O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2ccccc2)CC1,4.9,0.106,,,,569.3,1,6,8,159.2719,101.23,4.90352
Cc1nc(Sc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2ccccc2)CC1,5.86,0.057,,,,586.26,1,6,8,161.7623,86.21,5.86172
Cc1nc2c(=O)n(C3CC3)c3c(Cl)c(N4CCC(C(C)N)C4)c(F)cc3c2o1,3.75,0.244,,,,404.14,1,6,3,107.7204,77.29,3.75202
Cc1nc2c(C(C)c3ccc(C(C)(C)C)cc3)nn(CCF)c2c(=O)[nH]1,3.85,0.009,,,,356.2,1,4,4,101.5197,63.57,3.84682
Cc1nc2c(C(C)c3ccc(C(F)(F)F)c(F)c3)nn(CCO)c2c(=O)[nH]1,2.73,0.03,,,,384.12,2,5,4,88.8905,83.8,2.73002
Cc1nc2c(c(-c3ccccc3)n1)CCN(C(=O)c1cccc(C(F)(F)F)c1Cl)C2,5.32,0.032,,,,431.1,0,3,2,107.1035,46.09,5.32272
Cc1nc2c(-c3ccc(F)cc3)cnn2c(NCc2ccccn2)c1C,4.16,0.002,,,,347.15,1,5,4,99.4187,55.11,4.15934
Cc1nc2c(-c3ccc(F)cc3)cnn2c(NCc2ccccn2)c1Cl,4.5,0.005,,,,367.1,1,5,4,99.6917,55.11,4.50432
Cc1nc2c(-c3ccc(F)cc3)cnn2c(NCc2ccccn2)c1S(C)(=O)=O,3.25,0.003,,,,411.12,1,7,5,107.7915,89.25,3.25442
Cc1nc2c(-c3ccc(OC(F)(F)F)cc3)cnn2c(NCc2ccccn2)c1C,4.92,0.021,,,,413.15,1,6,5,106.1437,64.34,4.91884
Cc1nc2c(-c3ccc(S(C)(=O)=O)cc3)cnn2c(NCc2ccccn2)c1C,3.42,0.002,,,,407.14,1,7,5,112.5705,89.25,3.42374
Cc1nc2c(-c3cccc(F)c3)cnn2c(NCc2ccccn2)c1C,4.16,0.001,,,,347.15,1,5,4,99.4187,55.11,4.15934
Cc1nc2c(-c3cccc(S(C)(=O)=O)c3)cnn2c(NCc2ccccn2)c1C,3.42,0.034,,,,407.14,1,7,5,112.5705,89.25,3.42374
Cc1nc2c(-c3ccccc3)cnn2c(NCc2ccccn2)c1C,4.02,0.002,,,,329.16,1,5,4,99.4607,55.11,4.02024
Cc1nc2c(-c3ccccc3F)cnn2c(NCc2ccccn2)c1C,4.16,0.001,,,,347.15,1,5,4,99.4187,55.11,4.15934
Cc1nc2c(-c3ccccc3S(C)(=O)=O)cnn2c(NCc2ccccn2)c1C,3.42,0.12,,,,407.14,1,7,5,112.5705,89.25,3.42374
Cc1nc2c(-c3ccccn3)cnn2c(NCc2ccccn2)c1C,3.42,0.026,,,,330.16,1,6,4,97.2557,68,3.41524
Cc1nc2c(-c3cnn(C)c3)cnn2c(NCc2ccccn2)c1C,2.75,0.082,,,,333.17,1,7,4,96.2267,72.93,2.75374
Cc1nc2c(ncc3c2ccn3Cc2ccc(F)cc2)c(=O)n1O,2.48,,14.1,35.87463,,324.1,1,6,2,86.7175,72.94,2.47932
Cc1nc2cc(C3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn2c(C)c1C,3.39,0.021,,,,441.18,1,6,4,119.735,96.67,3.39346
Cc1nc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cn2c1C,3.27,0.03,,,,389.08,1,5,3,102.3902,62.53,3.27154
Cc1nc2ccc3c(=O)cc(-c4ccc(N5CCCC5)cc4)oc3c2[nH]1,4.24,0.00065,,,,345.15,1,4,2,103.7557,62.13,4.24492
Cc1nc2ccnn2c(NCc2ccccn2)c1C,2.35,0.23,,,,253.13,1,5,3,74.0247,55.11,2.35324
Cc1nc2cnc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cn2c1C,2.67,0.04,,,,390.08,1,6,3,100.1852,75.42,2.66654
Cc1nc2cnc(-c3ccc(F)c(C(F)(F)F)c3)cn2c1-c1c(F)cc(O)cc1F,5.51,0.0004,,,,423.08,1,4,2,95.1368,50.42,5.51342
Cc1nc2cnc3[nH]ccc3c2n1C1CCCC(O)C1,2.7,0.6,,,,270.15,2,4,1,77.6335,66.73,2.69702
Cc1nc2ncccc2cc1-c1ccc2cc(CCN3CCCC3C)ccc2n1,5.18,0.44,,,,382.22,0,4,4,118.985,41.91,5.18022
Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1C,4.03,0.007,,,,296.1,1,4,2,88.1179,55.98,4.03476
Cc1nc2sc(C(=O)c3ccccc3)c(N)c2c(C)c1Cl,4.38,0.005,,,,316.04,1,4,2,88.3909,55.98,4.37974
Cc1nc2sc(C(=O)c3cccnc3)c(N)c2c(C)c1Cl,3.77,0.005,,,,317.04,1,5,2,86.1859,68.87,3.77474
Cc1nc2sc(C(=O)NC3CC3)c(N)c2c(C)c1Cl,3.04,0.011,,,,295.05,2,4,2,79.0046,68.01,3.04094
Cc1nc2sc(C(O)=NC3CC3)c(N)c2c(C)c1Cl,,0.011,,,,295.05,2,4,2,80.7042,71.5,3.61574
Cc1nc2sc(C(O)=NCc3ccncc3)c(N)c2c(C)c1Cl,3.47,0.026,,,,346.07,2,5,3,95.6232,84.39,4.04854
Cc1ncc(C(N)=O)nc1-c1ccc(C2CCC(CC(=O)O)CC2)cc1,3.3,0.057,,,,353.17,2,4,5,97.6747,106.17,3.29942
Cc1ncc(C(O)c2c3cc(Cl)cc(C)c3nc3[nH]nc(C)c23)cn1,3.56,,2,5.0886,,353.1,2,5,2,96.7095,87.58,3.56146
Cc1ncc(-c2cc(NC(=O)c3ccc(OCc4ccccn4)cc3)c(C)cc2C)[nH]1,5.23,0.095,,,,412.19,2,4,6,121.1989,79.9,5.22826
Cc1ncc(Cl)c(N2CCC(C)N(C(=O)c3ccccc3-n3nccn3)CC2)n1,2.76,0.05,,,,411.16,0,7,3,110.4665,80.04,2.76012
Cc1ncc(NC(=O)c2cccc(C(F)(F)F)c2)cc1-c1cnc(OC2CCOCC2)c(N2CCOCC2)c1,5.12,0.02,,,,542.21,1,7,6,139.1032,85.81,5.11752
Cc1ncc(Oc2ccc(Cl)cc2)c2cc(C(N)=O)sc12,4.15,0.007,,,,318.02,1,4,3,84.4009,65.21,4.14932
Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,4.5,0.02,,,,485.12,2,8,4,116.7576,116.79,4.50002
Cc1nccn1CC(=O)c1ccc(-c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)cn1,2.89,0.25,,,,461.16,0,9,7,118.5625,108.03,2.89242
Cc1nccnc1-c1ccc(CC(=O)NC(C)c2ccc(OCC(F)(F)F)cn2)cc1,4.21,0.032,,,,430.16,1,5,7,108.2537,77,4.20802
Cc1nccnc1Nc1ccnc2cc(-c3cnc(N4CCCN(C)CC4)nc3)ccc12,3.68,0.42,,,,426.23,1,8,4,127.1477,82.96,3.67572
Cc1ncn(-c2ccc(C(=O)NC3C4CCC3N(c3ncc(Cl)c5cnoc35)C4)c(Cl)c2)n1,3.82,0.041,,,,483.1,1,8,4,123.0322,101.97,3.81592
Cc1ncn(-c2ccc(C(=O)NC3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)n1,3.01,0.002,,,,472.09,2,9,4,120.4166,127.99,3.00962
Cc1ncn(-c2ncc(F)c3c(C(=O)C(=O)N4CCN(C(=O)c5ccccc5)CC4)c[nH]c23)n1,1.76,0.03,,,,461.16,1,7,4,118.9617,117.08,1.75842
Cc1ncn(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)C2C(C)OC(C)CN42)n1,0.75,0.053,,,,469.15,2,10,1,112.5824,144.48,0.74672
Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc(S(C)(=O)=O)cn3)c(=O)n(C(C)C3CC3)c2n1,3.21,0.05,,,,532.2,1,11,8,141.4395,145.51,3.21092
Cc1ncnc2c1c1c(ccn1C)n2C1OC(CO)C(O)C1O,-0.16,0.71,,,,318.13,3,8,2,81.7514,105.56,-0.15708
Cc1ncnc2c1c1occc1n2C1OC(CO)C(O)C1O,0.1,0.41,,,,305.1,3,8,2,75.0464,113.77,0.09742
Cc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31,0.75,0.098,,,,469.15,2,10,1,112.5824,144.48,0.74672
Cc1nn(C)c(CNC(C)C)c1NC(=O)OCC(Oc1cccc2sc(C(=N)N)cc12)c1ccccc1,5.09,0.04,,,,520.23,4,8,10,147.5435,127.28,5.09409
Cc1nn(C)c2cc(N3CCN(C(=O)C4CCCCC4C(=O)NC4(C#N)CC4)C(C)C3)ccc12,2.9,0.28,7.41,18.853263,,462.27,1,6,4,130.0077,94.26,2.8976
Cc1nn(C)c2cc(Nc3n[nH]c4cccnc34)ccc12,2.9,0.058,,,,278.13,2,5,2,82.6224,71.42,2.89662
Cc1nn(C)c2ccc(N3CCN(C(=O)C4CCCCC4C(=O)NC4(C#N)CC4)C(C)C3)cc12,2.9,0.25,,,,462.27,1,6,4,130.0077,94.26,2.8976
Cc1nn(C)c2ccc(N3CCN(C(=O)C4CCCCC4C(O)=NC4(C#N)CC4)C(C)C3)cc12,,0.25,,,,462.27,1,6,4,131.9288,97.75,3.7379
Cc1nn(C)c2cnc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc12,2.6,0.039,,,,390.08,1,6,3,100.9702,75.94,2.59712
Cc1nn(C)cc1-c1ccc2cc(CCN3CCCC3C)ccc2n1,3.97,0.25,,,,334.22,0,4,4,102.655,33.95,3.97052
Cc1nn(C)cc1NC(=O)C1CCCCC1C(=O)c1ccc(-c2cc[nH]n2)cc1F,3.89,0.14,,,,409.19,2,5,5,110.3349,92.67,3.88552
Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2ccc(C#N)cc2)c1C(=O)NC(C)C(C)(C)C,4.16,0.08,,,,483.17,2,6,6,126.6077,116.88,4.1567
Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)NC(C)CNc1cccc2c1cnn2-c1ccc(F)nc1,4.27,5.00E-05,47,119.5821,,511.22,2,8,8,136.3022,106.73,4.26694
Cc1nn(C2CCCCC2)c(N)c1-c1ccccc1,,,13.8,35.11134,,255.17,1,3,2,78.9344,43.84,3.94592
Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(=O)NC(C)C(C)(C)C,4.39,0.075,,,,488.25,2,6,7,131.6627,102.32,4.38562
Cc1nn(C2CCOCC2)c(NS(=O)(=O)c2ccc(C3CC3)cc2)c1C(O)=NC(C)C(C)(C)C,4.39,0.075,,,,488.25,2,6,7,133.3623,105.81,4.96042
Cc1nn(-c2cnc(OCC(C)C)c(Cl)c2)c2ccc(C(=O)NS(C)(=O)=O)cc12,3.11,2.00E-05,,,,436.1,1,7,6,111.255,103.18,3.10652
Cc1nn(-c2nc(C(F)(F)F)cc(=O)[nH]2)c(C)c1N1CCOCC1,1.43,0.03,,,,343.13,1,6,2,79.4877,76.04,1.42784
Cc1nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)c(C(=O)O)c1-c1cc(Cl)cc(Cl)c1,8.78,0.027,,,,570.95,1,6,6,142.8373,68.01,8.78352
Cc1nnc(C(=O)NC(C)(C)c2nc(C(=O)NCc3ccc(F)cc3)c([O-])c(=O)n2C)o1.[Na+],0.91,0.83,,,,466.14,2,9,6,106.0214,155.07,-2.71648
Cc1nnc(C)c2cc(N3CCN(C(=O)C4CCCCC4C(=O)NC4(C#N)CC4)C(C)C3)ccc12,3.26,0.49,,,,474.27,1,6,4,133.5687,102.22,3.26252
Cc1nnc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2NC(CO)c2ccccc2)o1,4.13,0.02,,,,472.19,3,10,7,128.1187,135.29,4.12962
Cc1nnc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)nc1C,3.68,0.059,,,,413.2,1,8,4,120.5897,88.95,3.67884
Cc1nnc(O)cc1-c1ccc(OC2CCN(C3CCC3)CC2)cc1,3.14,0.42,,,,339.19,1,5,4,96.7318,58.48,3.55332
Cc1nnc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc2c1C,3.57,0.06,,,,401.08,1,5,3,106.7362,71.01,3.56704
Cc1nnc2ccc(C(=O)NC3CN(c4ccc(F)c(F)c4)C3)cc2c1C,3.14,0.051,,,,368.14,1,4,3,98.8372,58.12,3.14344
Cc1nnc2ccc(C(=O)NC3CN(c4ncc(C#N)cc4Cl)C3)cc2c1C,2.79,0.03,,,,392.12,1,6,3,106.4412,94.8,2.78532
Cc1nnc2ccc(C(=O)NC3CN(c4ncc(Cl)cc4F)C3)cc2c1C,3.05,0.032,,,,385.11,1,5,3,101.6842,71.01,3.05274
Cc1nnc2ccc(C(=O)NC3CN(c4ncc(F)cc4Cl)C3)cc2c1C,3.05,0.048,,,,385.11,1,5,3,101.6842,71.01,3.05274
Cc1nnc2n1-c1ccc(-c3cnn(C)c3)cc1N(c1ccc(Cl)cc1)CC2,4.32,0.04,,,,390.14,0,6,2,110.46,51.77,4.32382
Cc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)C(C)C2,4.31,0.02,,,,324.11,0,4,1,92.853,33.95,4.31182
Cc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)CC2,3.92,0.05,,,,310.1,0,4,1,88.258,33.95,3.92332
Cc1nnc2n1-c1ccccc1N(c1ccc(Cl)cc1)CC2C,4.48,0.03,,,,324.11,0,4,1,92.969,33.95,4.48432
Cc1nnc2ncc(-c3ccc(F)cc3)nn12,1.63,,49.1,124.92513,,229.08,0,5,1,58.708,55.97,1.63382
Cc1nnc2sc(C(=O)c3ccc(F)cc3F)c(N)c2c1C,3.4,0.005,,,,319.06,1,5,2,81.0919,68.87,3.39954
Cc1nnc2sc(C(=O)c3ccccc3)c(N)c2c1C,3.12,0.005,,,,283.08,1,5,2,81.1759,68.87,3.12134
Cc1nnc2sc(C(=O)c3cccnc3)c(N)c2c1C,2.52,0.005,,,,284.07,1,6,2,78.9709,81.76,2.51634
Cc1nnc2sc(C(=O)c3ccncc3)c(N)c2c1C,2.52,0.005,,,,284.07,1,6,2,78.9709,81.76,2.51634
Cc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C,2.32,0.048,,,,423.11,2,8,3,101.8026,109.92,2.31774
Cc1nnc2sc(C(=O)NCc3ccc(-c4ccc(F)nc4)cc3)c(N)c2c1C,4.02,0.023,,,,407.12,2,6,4,112.1026,93.79,4.02144
Cc1nnc2sc(C(=O)NCc3ccc(-c4cccnc4F)cc3)c(N)c2c1C,4.02,0.011,,,,407.12,2,6,4,112.1026,93.79,4.02144
Cc1nnc2sc(C(=O)NCc3ccc(-c4ccnc(F)c4)cc3)c(N)c2c1C,4.02,0.029,,,,407.12,2,6,4,112.1026,93.79,4.02144
Cc1nnc2sc(C(=O)NCc3ccc(-c4ccncc4)cc3)c(N)c2c1C,3.88,0.013,,,,389.13,2,6,4,112.1446,93.79,3.88234
Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)(F)F)cc3)c(N)c2c1C,3.11,0.019,,,,444.05,2,7,4,102.1544,115.04,3.11384
Cc1nnc2sc(C(=O)NCc3ccc(S(=O)(=O)C(F)F)cc3)c(N)c2c1C,2.82,0.053,,,,426.06,2,7,5,102.1034,115.04,2.81664
Cc1nnc2sc(C(=O)NCc3ccc(S(F)(F)(F)(F)F)cc3)c(N)c2c1C,5.48,0.01,,,,438.06,2,5,4,100.3106,80.9,5.47774
Cc1noc(C)c1-c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1,,,19.05,48.468915,,361.11,1,6,5,91.4155,98.23,3.04178
Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC(C)(CC(C)c2ncc(F)cn2)N(O)C=O)CC1,,0.11,,,,511.23,1,8,11,125.4983,129.73,2.99504
Cc1noc(C)c1CCC1CCN(S(=O)(=O)CC2(N(O)C=O)CCOCC2)CC1,,0.5,,,,429.19,1,7,8,104.8553,113.18,1.66264
Cc1noc(C)c1S(=O)(=O)N1CCN(c2ccc(N3CCCC(C)(C)C3)nn2)CC1,2.22,0.08,,,,434.21,0,8,4,114.2088,95.67,2.21874
Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(C)CC2)c(=O)c1=O,0.92,0.016,,,,353.1,1,7,4,88.7505,109.58,0.92454
Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(N(C)Cc3ccc(Cl)cc3)CC2)c(=O)c1=O,2.44,0.038,,,,492.12,1,8,7,126.2935,112.82,2.44244
Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(N(C)Cc3ccc(OC(F)F)cc3)CC2)c(=O)c1=O,2.39,0.062,,,,524.15,1,9,9,127.9155,122.05,2.39044
Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(N(C)CC3CCCCC3)CC2)c(=O)c1=O,2.17,0.38,,,,464.21,1,8,7,122.5795,112.82,2.16914
Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(NCc3ccc(C(F)(F)F)cc3)CC2)c(=O)c1=O,2.47,0.066,,,,512.13,2,8,7,121.6582,121.61,2.46564
Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCC(NCc3ccc(F)cc3)CC2)c(=O)c1=O,1.59,0.26,,,,462.14,2,8,7,116.6142,121.61,1.58594
Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCN(Cc3ccc(C#N)cc3)CC2)c(=O)c1=O,0.88,0.029,,,,455.13,1,9,6,116.7865,136.61,0.88212
Cc1noc(C)c1S(=O)(=O)Nc1c(N2CCN(CCc3ccccc3)CC2)c(=O)c1=O,1.05,0.049,,,,444.15,1,8,7,116.9385,112.82,1.05294
Cc1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2NC(CO)c2ccccc2)n1,4.13,0.009,,,,472.19,3,10,7,128.1187,135.29,4.12962
Cc1noc(-c2nc(C)c3c(c2N)C(=O)N(Cc2cccc(Cl)c2)C3=O)n1,2.78,0.033,,,,383.08,1,7,3,97.0714,115.21,2.78024
Cc1noc(Cn2nc3ccc(-c4ccc(OC(F)(F)F)cc4)cn3c2=O)n1,2.8,0.05,,,,391.09,0,8,4,89.708,87.45,2.80132
Cc1noc(N2CC3CCC(C2)C3Nc2nc3c(OCC(F)(F)C(F)(F)F)cccn3n2)n1,3.32,0.055,,,,473.16,1,9,6,104.3567,93.61,3.32402
Cc1noc(N2CC3CCC(C2)C3Nc2nc3c(OCC(F)(F)F)ccc(C(F)(F)F)n3n2)n1,3.71,0.017,,,,491.15,1,9,5,104.4117,93.61,3.70752
Cc1noc2c(Cl)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31,1.68,0.03,,,,418.1,2,7,0,102.7174,113.77,1.68032
Cc1noc2c(F)cc(Nc3n[nH]c4cccnc34)cc12,3.29,0.029,,,,283.09,2,5,2,75.8754,79.63,3.29022
Cc1noc2c(F)cc(Nc3n[nH]c4ncccc34)cc12,3.29,0.028,,,,283.09,2,5,2,75.8754,79.63,3.29022
Cc1noc2c1-c1ccc(-c3ccc(=O)n(C)c3)cc1N(c1ccc(C#N)cc1)CC2C,5.14,0.02,,,,422.17,0,6,2,123.931,75.06,5.1426
Cc1noc2c1-c1ccc(-c3cnn(C)c3)cc1N(c1ccc(C#N)cc1)CC2CC(N)=O,4.03,0.01,,,,438.18,1,7,4,123.5934,113.97,4.0329
Cc1noc2c1-c1ccc(-c3cnn(CC(N)=O)c3)cc1N(c1ccc(C#N)cc1)CC2C,4.13,0.01,,,,438.18,1,7,4,123.6694,113.97,4.1257
Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(C#N)cc1)=NC2CC(N)=O,3.97,0.041,,,,390.12,1,6,3,107.3754,105.27,3.96754
Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(Cl)cc1)=NC2CC(N)=O,4.75,0.006,,,,399.08,1,5,3,107.6704,81.48,4.74926
Cc1noc2c1-c1sc(C)c(C)c1C(c1ccc(N)nc1)=NC2CC(N)=O,3.07,0.006,,,,381.13,2,7,3,104.8678,120.39,3.07306
Cc1noc2c1-c1sc(C)c(C)c1C(c1ccccc1)=NC2CC(N)=O,4.1,0.018,,,,365.12,1,5,3,102.6604,81.48,4.09586
Cc1noc2cc(N3CCN(C(=O)C4CCCCC4C(=O)NC4(C#N)CC4)C(C)C3)ccc12,3.15,0.2,30.2,76.83786,,449.24,1,6,4,123.3027,102.47,3.1521
Cc1noc2ccc(Nc3n[nH]c4cc(F)cnc34)cc12,3.29,0.054,,,,283.09,2,5,2,75.8754,79.63,3.29022
Cc1noc2ccc(Nc3n[nH]c4cccnc34)cc12,3.15,0.062,,,,265.1,2,5,2,75.9174,79.63,3.15112
Cc1noc2ccc(Nc3n[nH]c4ncc(F)cc34)cc12,3.29,0.054,,,,283.09,2,5,2,75.8754,79.63,3.29022
Cc1noc2ccc(Nc3n[nH]c4ncccc34)cc12,3.15,0.066,,,,265.1,2,5,2,75.9174,79.63,3.15112
Cc1noc2ccc(Nc3n[nH]c4nccnc34)cc12,2.55,0.066,,,,266.09,2,6,2,73.7124,92.52,2.54612
Cc1nsc(N2CC3CCC(C2)C3Nc2nc3c(-c4ccc(F)c(F)c4F)cccn3n2)n1,4.3,0.004,,,,471.15,1,8,4,118.7807,71.24,4.30042
Cc1nsc(N2CC3CCC(C2)C3Nc2nc3c(OC(C)C(F)(F)F)cccn3n2)n1,3.55,0.028,,,,453.16,1,9,5,109.6157,80.47,3.54572
Cc1nsc(N2CC3CCC(C2)C3Nc2nc3c(OCC(F)(F)F)cccn3n2)n1,3.16,0.028,,,,439.14,1,9,5,105.0207,80.47,3.15722
Cc1nsc(N2CC3CCC(C2)C3Nc2nc3c(OCCC(F)(F)F)cccn3n2)n1,3.55,0.03,,,,453.16,1,9,6,109.6377,80.47,3.54732
Cc1nsc(N2CCC(Nc3nc4c(-c5ccc(F)c(F)c5F)cccn4n3)C(F)(F)C2)n1,4.3,0.0003,,,,481.11,1,8,4,112.1307,71.24,4.29962
Cc1oc(=O)oc1COC(=O)C1=C(C2CCCO2)SC2C(C(C)O)C(=O)N12,0.89,0.4435,,,,397.08,1,9,5,91.1728,119.42,0.88712
Cc1oc(=O)oc1COC(=O)N1CCC(N2CCC(=CC3=C(C(=O)O)N4C(=O)C(NC(=O)C(=NO)c5nsc(N)n5)C4SC3)C2=O)C1,-0.54,0.84,,,,690.12,4,16,8,158.8864,264.3,-0.53838
Cc1oc(-c2ccccc2)nc1COc1ccc(CCC(=O)O)cc1,4.25,0.014,,,,337.13,1,4,7,93.4068,72.56,4.24622
CC1OC(CNS(=O)(=O)c2ccc(CCn3cc(CN4CCN(c5cc6c(cc5F)c(=O)c(C(=O)O)cn6C5CC5)CC4)nn3)s2)C(O)C(O)C1O,0.54,0.25,,,,761.23,5,15,12,186.4752,212.58,0.5399
CC1OC(n2cnc3c(N)nc(OCC4CC45CC5)nc32)C(O)C1Cl,1.47,0.04,,,,365.13,2,8,4,90.2362,108.31,1.473
CC1OC(n2cnc3c(N)nc(OCC4CC45CC5)nc32)C(O)C1O,0.23,0.25,,,,347.16,3,9,4,86.602,128.54,0.2265
Cc1oc2ncnc(NCc3ccco3)c2c1C,3.04,0.871,,,,243.1,1,5,3,67.3127,64.09,3.04474
Cc1onc(C(=O)N2C3CCC2CC(Nc2cc(=O)n(C)c4cc(F)c(F)cc24)C3)c1C,3.67,0.03,,,,442.18,1,6,3,114.7062,80.37,3.66924
Cc1onc(C(=O)N2C3CCC2CC(Nc2cc(=O)n(C)c4nccnc24)C3)c1C,2.18,0.05,,,,408.19,1,8,3,110.3802,106.15,2.18104
Cc1onc(C(=O)N2CCC(Nc3cc(=O)n(C)c4cc(F)c(F)cc34)CC2)c1C,3.14,0.05,,,,416.17,1,6,3,107.6302,80.37,3.13824
CC1SC(N)=NC(C)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)C1F,3.18,0.083,,,,425.11,2,7,5,103.9116,102.49,3.1771
Cc1sc2ccccc2c1C1C=CN=CN1,3.4,0.3,,,,228.07,1,3,1,70.0707,24.39,3.39602
Cc1sc2ncnc(N3CCC(C(=O)N4CCC(F)C4)CC3)c2c1C,3.09,0.05,,,,362.16,0,5,2,97.919,49.33,3.09494
Cc1sc2ncnc(N3CCC(C(=O)N4CCCC4)CC3)c2c1C,3.15,0.06,,,,344.17,0,5,2,97.64,49.33,3.14694
Cc1sc2ncnc(N3CCC(C(=O)Nc4ccc(S(N)(=O)=O)cc4)CC3)c2c1C,2.81,0.002,,,,445.12,2,7,4,118.2709,118.28,2.81064
CCC#CCC(C)C(O)C=CC1CC(F)(F)C(=O)N1CCCCCCC(=O)O,3.61,0.416,,,,399.22,2,3,11,102.7806,77.84,3.6144
CCC#CCC(C)C(O)C=CC1CCC(=O)N1CCCCCCC(=O)O,3.37,0.558,,,,363.24,2,3,11,102.4506,77.84,3.3692
CCC(=C(c1ccc(O)cc1)c1ccc(C=CC(=O)O)cc1)c1ccccc1,,,54.95,139.809285,,370.16,2,2,6,113.8676,57.53,5.8591
CCC(=O)c1sc(-c2ccc(Cl)cc2)c(C)c1-c1ccc(S(N)(=O)=O)cc1,5.28,0.0015,,,,419.04,1,4,5,110.9327,77.23,5.28402
CCC(=O)c1sc(-c2ccc(OC)cc2)c(C)c1-c1ccc(S(N)(=O)=O)cc1,4.64,0.002,,,,415.09,1,5,6,112.4747,86.46,4.63922
CCC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,3.55,0.9985,,,,415.08,2,4,5,110.2369,82.27,3.5496
CCC(=O)N1CCC(N=C(O)Nc2ccc(OC(F)(F)F)cc2)CC1,,0.21,,,,359.15,2,3,4,86.7045,74.16,3.3121
CCC(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1,3.25,0.008,,,,377.14,2,3,4,85.1304,70.67,3.2468
CCC(=O)NC1CCC(C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1,,,4.57,11.627451,,391.19,1,4,5,112.4177,75.44,4.1525
CCC(C(O)=NC(C=CC(=O)OC1CCC1)CC1CCN=C1O)n1cccc(NC(=O)c2cc(C)on2)c1=O,,0.67,,,,539.24,3,9,11,143.6008,168.61,3.69162
CCC(C)(C)C(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,5.08,0.05,,,,388.08,2,2,5,101.2389,58.2,5.0761
CCC(C)(CCN1CCC(F)(F)CC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1,5.74,0.03,,,,501.32,0,4,8,140.248,45.55,5.7373
CCC(C)(CCN1CCCCC1)N(Cc1cc2ccccc2n(C)c1=O)C(=O)C1CCCCC1,5.49,0.11,,,,465.34,0,4,8,139.918,45.55,5.4921
CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)cc2)CC1,3.86,0.037,,,,371.18,2,2,4,92.6554,61.44,3.864
CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)c(F)c2)CC1,3.88,0.002,,,,405.17,2,3,5,94.2944,70.67,3.8829
CCC(C)C(=O)N1CCC(NC(=O)Nc2ccc(OC(F)(F)F)cc2)CC1,3.74,0.076,,,,387.18,2,3,5,94.3364,70.67,3.7438
CCC(C)n1c(=O)c(NCc2ccc(S(=O)(=O)CC)cn2)nc2cnc(-c3c(OC)ncnc3C3CC3)nc21,3.3,0.02,,,,550.21,1,12,10,145.4385,154.74,3.3012
CCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)nc2O)c2ccccc21,4.57,0.01,,,,365.21,2,4,5,108.223,67.15,4.56816
CCC(C)OC(=O)C(C)c1ccc(CC(C)C)cc1,,0.33,,,,262.19,0,2,6,79.244,26.3,4.3303
CCC(c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1F)N1CCCC(n2cc(C)c(=O)[nH]c2=O)C1,4.92,0.011,,,,515.16,2,6,7,133.821,104.63,4.91622
CCC(c1ccccc1)c1c(O)c2ccccc2oc1=O,4.04,0.007,,,,280.11,1,3,3,82.7248,50.44,4.0405
CCC(c1ccccn1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,7.08,,7,17.8101,,510.15,1,3,7,137.4778,70.5,7.0779
CCC(c1nc2cc(Cl)ccc2[nH]1)C1C2CC(c3ccnc4ccc(F)cc34)CC21,6.84,0.0003,,,,419.16,1,2,4,118.2817,41.57,6.837
CCC(CC)[N+]12CCC(CC1)C(OC(=O)C(C)(c1ccccc1)N1CCCCC1)C2,4.73,0.421,,,,413.32,0,3,7,121.0534,29.54,4.7285
CCC(CC)c1noc2cc(Nc3n[nH]c4cccnc34)ccc12,4.75,0.009,,,,321.16,2,5,5,94.5034,79.63,4.7463
CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccncc3)cc(Oc3ccc(F)cc3)c2)CC1,6.99,0.002,,,,507.25,2,5,9,140.6915,83.92,6.9904
CCC(CC)n1c(=O)[nH]c2ncc(Br)nc21,2.24,0.005,,,,284.03,1,4,3,65.4677,63.57,2.2432
CCC(CC)n1c(=O)[nH]c2ncc(Cl)nc21,2.13,0.008,,,,240.08,1,4,3,62.7777,63.57,2.1341
CCC(CC)OC1C=C(C(=O)O)CC(NC(C)=N)C1N=C(C)O,,0.963,,,,325.2,4,4,7,89.429,115,2.27527
CCC(CN(C)S(=O)(=O)C(C)(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.37,,17,43.2531,,596.19,1,4,9,155.5906,94.99,6.3703
CCC(CN(C)S(=O)(=O)C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.73,,14,35.6202,,580.16,1,4,10,148.8596,94.99,5.7342
CCC(CN(c1ccc(F)cc1)S(=O)(=O)C1CC1)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.39,,7,17.8101,,648.13,1,5,11,162.1246,104.22,6.3944
CCC(CN(c1ccc(F)cc1F)S(=O)(=O)C1CC1)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.53,,4.8,12.21264,,666.12,1,5,11,162.0826,104.22,6.5335
CCC(CN(c1ccccc1)S(=O)(=O)C1CC1)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.26,,3.3,8.39619,,630.14,1,5,11,162.1666,104.22,6.2553
CCC(CN(c1ccccc1F)S(=O)(=O)C(C)C)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.64,,15,38.1645,,650.14,1,5,11,164.2386,104.22,6.6404
CCC(CN(c1ccccc1F)S(C)(=O)=O)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.86,,4.7,11.95821,,622.11,1,5,10,155.0266,104.22,5.8618
CCC(CNS(=O)(=O)C(C)(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.03,,17,43.2531,,582.17,2,4,9,150.9633,103.78,6.0281
CCC(CNS(=O)(=O)C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.39,,14,35.6202,,566.14,2,4,10,144.2323,103.78,5.392
CCC(CNS(C)(=O)=O)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,4.86,,11,27.9873,,540.13,2,4,9,137.1343,103.78,4.8594
CCC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12,,,5.16,13.128588,,397.08,3,8,7,100.3289,96.95,3.4218
CCC(CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12,,,10,25.443,,362.09,3,7,7,98.8262,90.9,2.8547
CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.52,,11,27.9873,,567.16,1,4,8,147.8276,91.75,6.5235
CCC(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.47,,1.9,4.83417,,555.12,1,5,8,139.9766,100.98,5.4698
CCC(CS(=O)(=O)C(C)C)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.13,,11,27.9873,,553.15,1,4,9,143.2106,91.75,6.1334
CCC(CS(=O)(=O)C(C)C)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.08,,2.1,5.34303,,541.11,1,5,9,135.3596,100.98,5.0797
CCC(CS(=O)(=O)C1CCCC1)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.61,,12,30.5316,,567.12,1,5,9,142.4796,100.98,5.6139
CCC(CS(=O)(=O)c1ccccc1)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.73,,10,25.443,,575.09,1,5,9,144.9316,100.98,5.7304
CCC(CS(=O)(=O)C1COC1)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,4.07,,6.6,16.79238,,555.09,1,6,9,134.8306,110.21,4.0701
CCC(CS(=O)(=O)CC(C)(C)C)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.72,,8.6,21.88098,,569.14,1,5,9,144.5456,100.98,5.7174
CCC(CS(=O)(=O)N(C)C)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,4.15,,19,48.3417,,542.1,1,5,9,133.9106,104.22,4.1479
CCC(CS(C)(=O)=O)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.35,,9.2,23.40756,,525.11,1,4,8,133.9986,91.75,5.3548
CCC(NC(=O)C12CC(F)(C1)C2)C1C2CC(n3cnc4cc(F)c(F)cc43)CC21,4.3,0.139,,,,403.19,1,3,5,100.7347,46.92,4.2986
CCC(NC(=O)c1ccc(C#N)cc1)C1C2CC(n3cnc4cc(F)c(F)cc43)CC21,4.59,0.034,,,,420.18,1,4,5,111.0922,70.71,4.59188
CCC(NC(=O)c1ccc(C#N)cc1)C1C2CC(n3cnc4ccc(C#N)cc43)CC21,4.19,0.031,,,,409.19,1,5,5,115.8912,94.5,4.18536
CCC(NC(=O)c1ccc(C#N)cc1)C1C2CC(n3cnc4ccc(Cl)cc43)CC21,4.97,0.015,,,,418.16,1,4,5,116.1862,70.71,4.96708
CCC(NC(=O)c1ccc(Cl)c(F)c1)C1C2CC(n3cnc4cc(F)c(F)cc43)CC21,5.51,0.01,,,,447.13,1,3,5,111.3452,46.92,5.5127
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4c(F)cc(F)cc43)CC21,5.37,0.006,,,,429.14,1,3,5,111.3872,46.92,5.3736
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4c(F)cccc43)CC21,5.23,0.01,,,,411.15,1,3,5,111.4292,46.92,5.2345
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4cc(C#N)ccc43)CC21,4.97,0.006,,,,418.16,1,4,5,116.1862,70.71,4.96708
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4cc(C#N)cnc43)CC21,4.36,0.008,,,,419.15,1,5,5,113.9812,83.6,4.36208
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4cc(Cl)c(Cl)cc43)CC21,6.4,,,,,461.08,1,3,5,121.4912,46.92,6.4022
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4cc(F)cc(F)c43)CC21,5.37,0.004,,,,429.14,1,3,5,111.3872,46.92,5.3736
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4cc(F)ccc43)CC21,5.23,0.006,,,,411.15,1,3,5,111.4292,46.92,5.2345
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4cc(F)cnc43)CC21,4.63,0.341,,,,412.15,1,4,5,109.2242,59.81,4.6295
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4ccc(C#N)cc43)CC21,4.97,0.016,,,,418.16,1,4,5,116.1862,70.71,4.96708
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4ccc(F)c(F)c43)CC21,5.37,0.003,,,,429.14,1,3,5,111.3872,46.92,5.3736
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4cccc(F)c43)CC21,5.23,0.009,,,,411.15,1,3,5,111.4292,46.92,5.2345
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4ccccc43)CC21,5.1,0.02,,,,393.16,1,3,5,111.4712,46.92,5.0954
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4cccnc43)CC21,4.49,0.038,,,,394.16,1,4,5,109.2662,59.81,4.4904
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4ccncc43)CC21,4.49,0.034,,,,394.16,1,4,5,109.2662,59.81,4.4904
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4ncc(C#N)cc43)CC21,4.36,0.037,,,,419.15,1,5,5,113.9812,83.6,4.36208
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(n3cnc4ncccc43)CC21,4.49,0.082,,,,394.16,1,4,5,109.2662,59.81,4.4904
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(Oc3ccnc4cc(F)ccc34)CC21,5.64,,,,,438.15,1,3,6,118.8182,51.22,5.6393
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(Oc3ccnc4ccc(F)cc34)CC21,5.64,0.001,,,,438.15,1,3,6,118.8182,51.22,5.6393
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(Oc3ccnc4ccccc34)CC21,5.5,0.0025,,,,420.16,1,3,6,118.8602,51.22,5.5002
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(Oc3ccnc4cccnc34)CC21,4.9,0.05,,,,421.16,1,4,6,116.6552,64.11,4.8952
CCC(NC(=O)c1ccc(Cl)cc1)C1C2CC(Oc3ccnc4ccncc34)CC21,4.9,0.011,,,,421.16,1,4,6,116.6552,64.11,4.8952
CCC(NC(=O)N1CCc2cnc(NC(C)CO)nc2C1)c1ccc(Cl)c(Cl)c1,3.8,0.025,,,,437.14,3,5,6,114.3422,90.38,3.7951
CCC(NC(=O)N1CCc2cnc(NC(C)CO)nc2C1)c1ccc(F)c(F)c1,2.77,0.226,,,,405.2,3,5,6,104.2382,90.38,2.7665
CCC(NC(=O)N1CCc2cnc(NC(C)CO)nc2C1)c1ccc(OC)c(Cl)c1,3.15,0.081,,,,433.19,3,6,7,115.8842,99.61,3.1503
CCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CC(NC(=O)CC(N)Cc2cc(F)c(F)cc2F)CC1C(=O)O,1.99,0.636,,,,592.25,5,6,14,145.6984,162.06,1.9883
CCC(Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O)c1ccccc1,4,0.13,,,,402.21,2,5,7,118.1559,76.02,3.99632
CCC(Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O)c1ccccc1OCCN1CCCC1,4.47,0.45,,,,515.29,2,7,11,149.3249,88.49,4.47092
CCC(NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N(CC)CC)c(Cl)c1Cl)C(F)(F)F,4.72,0.024,,,,632.09,3,7,11,143.908,128.7,4.7188
CCC(NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC(F)CC2)c(Cl)c1Cl)C(F)(F)F,4.81,0.067,,,,662.08,3,7,9,146.69,128.7,4.8109
CCC(NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCCCC2C)c(C(F)F)c1F)C(F)(F)F,5.02,0.059,,,,658.17,3,7,10,145.901,128.7,5.0213
CCC(NS(=O)(=O)c1ccc(-c2sc(CC(C)(C)C(=O)O)nc2CC2CCC2)c(C(F)F)c1F)C(F)(F)F,6.5,0.003,,,,586.14,2,5,11,129.0863,96.36,6.5019
CCC(O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,3.34,0.9989,,,,417.09,3,4,5,111.2367,85.43,3.3414
CCC(ON=C(C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O,-0.46,0.0035,,,,546.08,5,14,9,122.221,235.97,-0.4581
CCC1(C)NC(=O)c2cc(S(=O)(=O)Nc3ccc(F)cc3F)cc(Cl)c2NC1=O,3.27,0.017,,,,443.05,3,4,4,103.4104,104.37,3.2696
CCc1c(C(=O)C(N)=O)c2c(OCC(=O)O)cccc2n1Cc1ccccc1,2.38,0.125,,,,380.14,2,5,8,103.5157,111.62,2.3834
CCc1c(-c2nsc(-c3ccc(CC(C)C)c(C#N)c3)n2)ccnc1CCCC(=O)O,5.31,0.0019,,,,434.18,1,6,9,121.7848,99.76,5.30698
CCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)nc1,5.44,0.0019,,,,429.21,1,5,9,123.3348,96.1,5.43918
CCc1c(CCCC(=O)O)cccc1-c1cnc(-c2ccc(OC(C)C)c(C#N)c2)s1,6.11,0.001,,,,434.17,1,5,9,123.4168,83.21,6.10568
CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1,5.91,0.0003,,,,433.18,1,5,9,123.9898,86.87,5.91198
CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(N3CCCCC3)c(C(F)(F)F)c2)n1,6.85,1.00E-05,,,,503.19,1,5,8,131.7988,66.32,6.8509
CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C#N)c2)n1,5.5,0.0021,,,,435.16,1,6,9,121.2118,96.1,5.50068
CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1,6.65,0.00014,,,,478.15,1,5,9,121.4988,72.31,6.6478
CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1,6.28,0.0015,,,,444.13,1,5,9,121.5068,72.31,6.2824
CCc1c(CCCC(=O)O)cccc1-c1nsc(-c2cnc(OC(C)C)c(C(F)(F)F)c2)n1,6.04,0.00031,,,,479.15,1,6,9,119.2938,85.2,6.0428
CCc1c(CCCC(=O)O)cncc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1,5.31,0.0014,,,,434.18,1,6,9,121.7848,99.76,5.30698
CCc1c(CCCC(=O)O)cncc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1,6.04,0.0012,,,,479.15,1,6,9,119.2938,85.2,6.0428
CCc1c(CCCC(=O)O)cncc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1,5.68,0.0019,,,,445.12,1,6,9,119.3018,85.2,5.6774
CCc1c(CCN(C)CC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1,5.8,0.0021,,,,507.18,1,6,10,129.7618,75.55,5.7994
CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1,5.06,0.0071,,,,474.21,1,6,9,134.6858,90.11,5.06358
CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1,5.8,0.0025,,,,519.18,1,6,9,132.1948,75.55,5.7994
CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1,5.43,0.0067,,,,485.15,1,6,9,132.2028,75.55,5.434
CCc1c(CCN2CC(O)C2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1,4.72,0.00091,,,,446.21,1,6,8,129.5668,73.04,4.72368
CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1,5.84,0.0064,,,,502.24,1,6,9,143.9198,90.11,5.84378
CCc1c(CCN2CCC(C(=O)O)CC2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1,6.58,0.0017,,,,547.21,1,6,9,141.4288,75.55,6.5796
CCc1c(CCN2CCCCC2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1,6.53,0.00017,,,,458.25,0,5,8,137.411,52.81,6.53308
CCc1c(CCNCC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1,5.46,0.0013,,,,493.16,2,6,10,125.1345,84.34,5.4572
CCc1c(CN(C)C(C)(C)C(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1,6.54,4.00E-05,,,,521.2,1,6,9,134.1068,75.55,6.5355
CCc1c(CN(C)CC(=O)O)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1,5.76,0.0049,,,,493.16,1,6,9,124.8948,75.55,5.7569
CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(CC(C)C)c(C#N)c2)n1,5.02,0.0128,,,,460.19,1,6,8,129.8188,90.11,5.02108
CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(C(F)(F)F)c2)n1,5.76,0.0026,,,,505.16,1,6,8,127.3278,75.55,5.7569
CCc1c(CN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1,5.39,0.0096,,,,471.14,1,6,8,127.3358,75.55,5.3915
CCc1c(N(CC)C2CCOCC2)cc2oc(C3CCN(C(C)C)CC3)cc2c1C(=O)NCc1c(C)cc(C)[nH]c1=O,5.82,0.061,,,,576.37,2,6,9,168.8439,90.81,5.82344
CCc1c[nH]c2ncnc(N3CCC(N)(CNC(=O)c4ccc(F)cc4F)C3)c12,2.14,0.25,,,,400.18,3,5,5,105.7063,99.93,2.1361
CCC1C2CN(C(=O)C(C(C)(C)C)NC(=O)OC3CC3CCCCC(F)(F)c3nc4ccc(OC)cc4nc3O2)C1C(=O)NC1(C(=O)NS(=O)(=O)C2(C)CC2)CC1C(F)F,4.96,0.0046,,,,868.35,3,11,8,206.5909,195.22,4.9565
CCc1cc(C(=O)NC2CC(C(N)=O)N(C(=O)c3coc4ccccc34)C2)n(CC)n1,1.71,0.013,,,,423.19,2,6,6,113.3831,123.46,1.71
CCc1cc(C(SCC(N)C(=O)O)(c2ccccc2)c2ccccc2)ccc1C,4.99,0.016,24.4,62.08092,,405.18,2,3,8,121.3922,63.32,4.99442
CCc1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)ccc1N(CC)CC,5.89,,37,94.1391,,447.24,2,4,11,134.4101,70,5.8886
CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(C)C(C)(C)C)c2n1,4.33,0.013,,,,408.25,0,5,6,119.958,59.73,4.3291
CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(C)c3ccccc3)c2n1,4.74,0.011,,,,428.22,0,5,7,127.287,59.73,4.7352
CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(CC)c3ccccc3)c2n1,5.13,0.006,,,,442.24,0,5,8,131.904,59.73,5.1253
CCc1cc(CC)n2nc(-c3ccc(OC)cc3)c(CC(=O)N(CC)CC)c2n1,3.94,0.011,,,,394.24,0,5,8,115.363,59.73,3.9406
CCc1cc(Cc2ccc(CC(=O)NCCO)cc2)nc(-c2cccc(Cl)c2)n1,3.6,0.004,,,,409.16,2,4,8,114.9035,75.11,3.6012
CCc1cc(CCc2nc3c(C)ccc(C)c3o2)c(O)nc1C,4.2,0.002,,,,310.17,1,4,4,90.9078,59.15,4.20126
CCc1cc(CCc2nc3c(C)cccc3o2)c(O)nc1C,3.89,0.004,,,,296.15,1,4,4,86.1708,59.15,3.89284
CCc1cc(CCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C,4.89,0.001,,,,350.06,1,4,4,91.4538,59.15,4.89122
CCc1cc(CCc2nc3c(Cl)cccc3o2)c(O)nc1C,4.24,0.03,,,,316.1,1,4,4,86.4438,59.15,4.23782
CCc1cc(CCc2nc3c(F)ccc(F)c3o2)c(O)nc1C,3.86,0.03,,,,318.12,1,4,4,81.3498,59.15,3.86262
CCc1cc(CCc2nc3c(F)cccc3o2)c(O)nc1C,3.72,0.04,,,,300.13,1,4,4,81.3918,59.15,3.72352
CCc1cc(CCc2nc3cccc(Cl)c3o2)c(O)nc1C,4.24,0.007,,,,316.1,1,4,4,86.4438,59.15,4.23782
CCc1cc(CCc2nc3cccc(F)c3o2)c(O)nc1C,3.72,0.014,,,,300.13,1,4,4,81.3918,59.15,3.72352
CCc1cc(CCc2nc3ccccc3o2)c(O)nc1C,3.58,0.04,,,,282.14,1,4,4,81.4338,59.15,3.58442
CCc1cc(F)c(N)c2nc(-c3ccc(P(=O)(O)O)o3)n(CC(C)C)c12,3.04,0.001,,,,381.13,3,5,5,97.6995,114.51,3.039
CCc1cc(F)c2nc(N3CCC(NC4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1.O=C(O)C(O)C(O)C(=O)O,4.03,0.076,,,,589.25,5,11,8,148.6049,191.37,1.90952
CCc1cc(F)c2nc(N3CCC(NC4CCOC4)CC3)c(-c3nc(C)no3)c(C)c2c1.O=C(O)C(O)C(O)C(=O)O,3.95,0.027,,,,589.25,5,11,8,148.7249,191.37,1.82784
CCc1cc(F)c2nc(N3CCC(NC4CCOC4)CC3)c(-c3nc(C)no3)cc2c1.O=C(O)C(O)C(O)C(=O)O,3.64,0.052,,,,575.24,5,11,8,143.9879,191.37,1.51942
CCc1cc(F)c2nc(N3CCC(NC4CCOCC4)CC3)c(-c3nc(C)no3)c(C)c2c1.O=C(O)C(O)C(O)C(=O)O,4.34,0.066,,,,603.27,5,11,8,153.3419,191.37,2.21794
CCC1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)CC(CC)N1C(=O)OC1CCC(C(=O)O)CC1,7.72,0.006,,,,710.3,1,8,9,169.7448,113.68,7.7229
CCc1cc(N2CCC(NC)C2)nc(=N)[nH]1,,0.26,,,,221.16,3,4,3,63.4981,67.8,0.24967
CCc1cc(N2CCC(NC)C2)nc(N)n1,0.42,0.26,,,,221.16,2,5,3,65.5001,67.07,0.4193
CCc1cc(NC(=O)C(O)c2cc(F)cc(F)c2)ccc1-c1cnc(N)c(C(=O)NC(C)C)c1,3.98,0.003,,,,468.2,4,5,7,126.0131,117.34,3.9817
CCc1cc(NCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C,4.72,0.004,,,,351.05,2,5,4,91.3725,71.18,4.71812
CCC1CC1(N=C(O)C1CC(Oc2cc(-c3csc(=NC(C)C)[nH]3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)C(N=C(O)OC1CC2CC2C1)C(C)(C)C)C(=O)O,6.2,0.026,,,,909.39,4,12,15,240.2431,203.99,6.6668
CCc1cc2c(c(C(F)(F)F)c1)C(=O)N1CCNCC21,2.37,0.17,,,,284.11,1,2,1,67.4692,32.34,2.3679
CCC1CC2C(CCC3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OCC23)NS1(=O)=O,4.54,0.019,0.3,0.76329,,565.1,1,5,3,122.9143,89.54,4.5417
CCc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO,2.29,0.013,,,,390.12,5,8,7,95.2906,159.15,-0.0542
CCc1ccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)nc1,2.8,0.01,,,,370.1,1,6,7,98.5042,85.36,2.7998
CCc1ccc(C(=O)NC(=O)c2ccccc2O)cc1,2.52,0.001,,,,269.11,2,3,3,75.7235,66.4,2.5248
CCc1ccc(-c2noc(C(F)(F)F)c2COc2c(F)cc(CCC(=O)O)cc2F)cc1,5.8,0.0006,,,,455.12,1,4,8,102.9658,72.56,5.7972
CCc1ccc(-n2ccc(C(F)(F)F)c2COc2ccc(CCC(=O)O)c(F)c2F)cc1,5.93,0.0002,,,,453.14,1,3,8,106.7958,51.46,5.9329
CCc1ccc(Oc2cc(N3CCC(C(=O)N4CCc5ccccc5C4)CC3)ncn2)cc1,4.63,0.001,,,,442.24,0,5,5,128.426,58.56,4.6326
CCc1ccc2nc(N3CCC(NC4CCCCC4O)CC3)c(-c3nc(C)no3)cc2c1,4.02,0.019,,,,435.26,2,7,5,125.7835,87.31,4.01752
CCc1ccc2nc(N3CCC(NC4CCCOC4)CC3)c(-c3nc(C)no3)cc2c1,3.89,0.035,,,,421.25,1,7,5,121.3617,76.31,3.89302
CCc1ccc2nc(N3CCC(NCC4(C)COC4)CC3)c(-c3nc(C)no3)cc2c1,3.75,0.083,,,,421.25,1,7,6,121.3137,76.31,3.75052
CCc1cccc(CNC(=O)c2nc3cccc(COCc4ccc(C(=O)O)cc4)c3c(=O)[nH]2)c1,3.83,0.002,,,,471.18,3,5,9,131.2482,121.38,3.8305
CCc1cccc(NC(=O)c2cc(Oc3cncc(F)c3)cc(C)n2)n1,3.93,0.005,,,,352.13,1,5,5,94.8112,77,3.92612
CCc1cccc(NC(=O)c2cc(Oc3cncnc3)cc(C)n2)n1,3.18,0.034,,,,335.14,1,6,5,92.6482,89.89,3.18202
CCc1ccccc1C(=O)N(C1CCC2(CC1)OCCO2)C(CCN1CCOCC1)Cc1ccc(Cl)cc1,5.36,0.027,,,,540.28,0,5,9,149.7005,51.24,5.3639
CCc1ccccc1N=C(O)N1CC(C)Oc2cc(-c3ccc(C4CCC(CC(=O)O)CC4)cc3)ccc21,7.48,0.005,,,,512.27,2,3,6,151.8096,82.36,7.4975
CCC1CN2CCC3(O)C(=Nc4cccc(OC)c43)C2CC1C(=COC)C(=O)OC,2.79,0.1,,,,414.22,1,7,5,112.9598,80.59,2.7926
CCC1CN2CCc3c([nH]c4cccc(O)c34)C2CC1C(=COC)C(=O)OC,3.52,0.027,,,,384.2,2,5,4,106.9775,74.79,3.5221
CCC1CN2CCc3c([nH]c4ccccc34)C2CC1C(=COC)C(=O)OC,3.82,0.02,,,,368.21,1,4,4,105.3127,54.56,3.8165
CCc1cnc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)NC(CC(=O)O)c1cccc(F)c1,2.64,0.028,,,,508.22,4,8,10,135.7859,138.24,2.6422
CCc1cnc(Oc2ccc(NC(=O)c3ncccc3N)cc2Cl)nc1,3.71,0.004,,,,369.1,2,6,5,99.5386,103.02,3.7142
CCc1nc(C)cn2nc(-c3cc(=O)n4cc(C5CCN(C)CC5)cc(C)c4n3)cc12,3.39,0.13,,,,416.23,0,7,3,121.767,67.8,3.39264
CCc1nc(-c2ccc3c(c2)CCC3NC(=O)c2cnn(C)c2)no1,2.45,0.095,,,,337.15,1,6,4,90.8482,85.84,2.4498
CCc1nc(Cl)c2n1CCN(C(C(=O)NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1,5.59,0.01,,,,504.19,1,4,7,129.0767,50.16,5.5945
CCc1nc(Cl)c2n1CCN(C(C(O)=NC)c1ccccc1)C2CCc1ccc(C(F)(F)F)cc1,5.59,0.01,,,,504.19,1,4,7,130.9978,53.65,6.4348
CCc1nc(Oc2ccc(C(=O)O)cc2)ccc1CN1CCC(N2C(=O)N(C3CCOCC3)CC2c2ccccc2)CC1,5.76,0.024,,,,584.3,1,6,9,162.3543,95.44,5.7568
CCc1nc2cc(O)ccc2c(Oc2ccc(C=CC(=O)O)cc2)c1-c1ccccc1,,,38.9,98.97327,,411.15,2,4,6,121.4076,79.65,6.0599
CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CC(C4CCOCC4)C3)n(C)c2n1,2.96,0.09,,,,516.3,0,10,6,145.652,86.36,2.9596
CCc1nc2cnc(-c3ccc(F)c(C(F)(F)C(F)(F)F)c3)cn2c1-c1c(F)cc(O)cc1F,6.4,,,,,487.09,1,4,4,104.7248,50.42,6.4027
CCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,4.75,0.05,,,,499.14,2,8,5,121.3986,116.79,4.754
CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccs3)nnc1-2,5.57,0.078,6,15.2658,,339.15,0,6,3,95.143,48.53,4.1037
CCc1nn(CCO)c(CC)c1Oc1cc(C#N)cc(C#N)c1,2.54,0.49,,,,310.14,1,6,6,84.0148,94.86,2.53586
CCc1nn2c(C)cc(C)nc2c1Cc1ccc(-c2nnc(C3CCNCC3)o2)cc1,4.02,0.07,,,,416.23,1,7,5,119.2237,81.14,4.01634
CCc1nnc(C(C)NS(=O)(=O)c2ccc(Cl)cc2)n1CC,2.55,0.34,,,,342.09,1,5,6,85.2625,76.88,2.5533
CCc1noc(-c2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc2NC(CO)c2ccccc2)n1,4.38,0.003,,,,486.2,3,10,8,132.7597,135.29,4.3836
CCc1noc2cc(Nc3n[nH]c4cccnc34)ccc12,3.41,0.027,,,,279.11,2,5,3,80.5584,79.63,3.4051
CCc1nsc2cc(Nc3n[nH]c4cccnc34)ccc12,3.87,0.035,,,,295.09,2,5,3,86.1694,66.49,3.8736
CCC1OC(=O)C(C)C(OC(=O)CCNCCNc2cc3c(=O)c(C(=O)O)cn(C4CC4)c3cc2Cl)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OCC=Cc2cnc3ccccc3c2)CC(C)NC(=O)C(C)C(O)C1(C)O,None,0.4,,,,1132.55,7,18,18,303.2608,269.57,6.0899
CCc1sc2ncnc(NC(Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C,5.62,0.002,,,,593.22,2,8,11,166.6005,90.82,5.61652
CCc1sc2ncnc(OC(Cc3ccccc3)C(=O)O)c2c1-c1ccc(OCCN2CCN(C)CC2)c(Cl)c1C,5.58,0.005,,,,594.21,1,8,11,163.6058,88.02,5.58342
CCCC(=O)N(C)c1cccc(NC(=O)c2ccccc2Br)c1,4.46,0.02,,,,374.06,1,2,5,96.8552,49.41,4.4643
CCCC(=O)Nc1cccc(N(C)C(=O)c2ccccc2Br)c1,4.46,0.11,,,,374.06,1,2,5,96.8552,49.41,4.4643
CCCC(=O)Nc1cccc(NCc2ccccc2Br)c1,4.8,0.01,,,,346.07,2,2,6,91.4484,41.13,4.7998
CCCC(C)N(c1cc(Cl)ccc1CO)S(=O)(=O)c1ccc(Cl)cc1,,0.01,,,,401.06,1,3,7,102.8616,57.61,4.8696
CCCC(c1ccc(C(=O)NCCC(=O)O)cc1)C(c1ccc(Cl)cc1)c1c[nH]c2c(F)cc(C)cc12,7.19,2.50E-06,,,,520.19,3,2,10,144.9657,82.19,7.18912
CCCC(c1ccc(C(=O)O)c(Oc2cccc(Cl)c2)c1F)N1CCCC(n2cc(C)c(=O)[nH]c2=O)C1,5.31,0.007,,,,529.18,2,6,8,138.438,104.63,5.30632
CCCC(CC1(C(=O)Nc2nnc(CC)s2)CCCC1)C(=O)O,3.49,0.021,,,,339.16,2,5,8,89.4685,92.18,3.4904
CCCC(CCC)OCCCCCCN1CC(O)C(O)C(O)C1CO,1.29,0.09,,,,361.28,4,6,13,98.4912,93.39,1.2914
CCCC(CCO)Nc1nc(N)nc2c(F)cccc12,2.31,0.34,,,,278.15,3,5,6,77.9299,84.06,2.3141
CCCC(CO)Nc1nc(SC(C)c2cccc(C#N)c2)nc2[nH]c(=O)sc12,,,22.39,56.966877,,415.11,3,8,8,112.8692,114.69,3.67748
CCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CC(NC(=O)CC(N)Cc2cc(F)c(F)cc2F)CC1C(=O)O,2.38,0.597,,,,606.27,5,6,15,150.3154,162.06,2.3784
CCCC(O)=Nc1cccc(N=C(O)c2ccccc2Br)c1,4.44,0.03,,,,360.05,2,2,5,94.0416,65.18,5.4735
CCCC1(C(=O)c2cc(F)c3[nH]ccc3c2)CCCN1,3.41,0.36,,,,274.15,2,2,4,77.4629,44.89,3.412
CCCC1(C(=O)c2ccc(N)c(Cl)c2)CCCN1,3.03,0.58,,,,266.12,2,3,4,75.0706,55.12,3.0272
CCCC1(C(=O)c2ccc3[nH]ccc3c2)CCCN1,3.27,0.37,,,,256.16,2,2,4,77.5049,44.89,3.2729
CCCC1(C(=O)c2ccc3[nH]ncc3c2)CCCN1,2.67,0.98,,,,257.15,2,3,4,75.2999,57.78,2.6679
CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1ccccc1,3.64,0.023,,,,426.17,1,5,7,117.564,84.3,3.63582
CCCc1c(C(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cnn1-c1cccnc1,3.03,0.26,,,,427.17,1,6,7,115.359,97.19,3.03082
CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCN(S(=O)(=O)CC)CC2)c2ccccc12,4.45,0.02,,,,540.28,2,5,9,152.1087,104.27,4.45164
CCCc1cc(I)cc(CNCCCN(C)C)c1O,2.99,0.841,,,,376.1,2,3,8,89.6965,35.5,2.9906
CCCc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NCc1ccc(N)nc1C,2.34,0.12,,,,483.19,3,7,10,132.6186,136.18,2.34472
CCCc1ccc(S(C)(=O)=O)cc1C#Cc1cc(Cl)ccc1OCC(=O)O,3.56,0.002,,,,406.06,1,4,6,104.1096,80.67,3.5592
CCCC1N(C(=O)c2cnccc2C(F)(F)F)CCCC1(Oc1csc(C(F)(F)F)c1)C(=O)N1CCN(c2ccccc2OCCCC(=O)O)CC1,7,0.04,,,,756.24,1,8,12,178.4853,112.51,6.9956
CCCCC(C(=O)Nc1ccc(Cl)cc1)n1nc(C)cc(Cc2ccccc2OC)c1=O,5.17,0.016,,,,453.18,1,5,9,127.6777,73.22,5.17452
CCCCC(CCO)Nc1nc(N)ncc1OC,1.42,0.8,,,,254.17,3,6,8,71.6349,93.29,1.4205
CCCCC(NC(=O)C1CCCN1C(=O)CNC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C(CC(C)C)N(C)C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCN)C(=O)NC(C)(C)C(=O)NC(Cc1ccc(Br)cc1)C(=O)O,,0.21,,,,2578.39,33,35,94,658.6599,987.9,-6.80752
CCCCC(NC(=O)C1CCCN1C(=O)CNC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C(CC(C)C)N(C)C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)NC(C)(C)C(=O)NC(Cc1ccc(Br)cc1)C(=O)O,,0.06,,,,2800.45,33,36,97,722.6772,1000.21,-3.22752
CCCCC(NC(=O)C1CCCN1C(=O)CNC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C(CC(C)C)N(C)C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=O)OCc1ccccc1)C(=O)NC(C)(C)C(=O)NC(Cc1ccc(Br)cc1)C(=O)O,,0.15,,,,2712.42,33,36,97,694.2352,1000.21,-4.83982
CCCCC(NC(=O)C1CCCN1C(=O)CNC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C(CC(C)C)N(C)C(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)NC(C)(C)C(=O)NC(Cc1ccc(Br)cc1)C(=O)O,,0.48,,,,2199.17,32,27,70,565.3002,894.19,-6.43002
CCCCC(NC(CCc1ccccc1)C(=O)O)C(=O)N1CC(NC(=O)CC(N)Cc2cc(F)c(F)cc2F)CC1C(=O)O,2.77,0.327,,,,620.28,5,6,16,154.9324,162.06,2.7685
CCCCc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1,2.75,0.007,,,,525.26,2,7,11,139.379,142.03,2.7501
CCCCc1cc(OC2CCN(CCCCNS(=O)(=O)CC)CC2)c2ncccc2c1.Cl.Cl,4.14,0.018,,,,519.21,1,5,12,141.6385,71.53,4.9837
CCCCc1ccc(NC(=O)C2CC2c2cccnc2)cc1,4.17,0.008,,,,294.17,1,2,6,88.7687,41.99,4.1664
CCCCc1nc(C(C)C)c(CC(=O)OCC)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1,4.87,0.002,,,,530.25,1,8,11,148.6327,120.08,4.8735
CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,4.22,0.000288,,,,501.23,1,7,9,145.9867,92.59,4.22122
CCCCCCCOC1OC(CO)C(O)C(O)C1O,-0.23,0.19,,,,278.17,4,6,8,68.4782,99.38,-0.2267
CCCCCCNC(=O)C1C(=O)N(O)C(=O)c2ccccc21,1.84,0.001,,,,304.14,2,4,6,79.2977,86.71,1.8383
CCCCCCNC(=O)Oc1ccc(O)c(-c2ccccc2)c1,4.73,0.0035,,,,313.17,2,3,7,91.7115,58.56,4.7279
CCCCCCNC(=O)Oc1cccc(C2=NCCO2)c1,3.13,0.0157,,,,290.16,1,4,7,81.9667,59.92,3.1321
CCCCCn1c(=O)sc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc21,5.65,0.11,,,,383.19,0,4,6,110.5455,39.07,5.6523
CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c(-c2ccncc2)c1C,5.11,0.07,,,,433.27,1,4,7,126.5642,63.99,5.10752
CCCCCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)cc1C(C)(C)C,5.03,0.01,,,,398.29,1,3,6,117.2962,51.1,5.0346
CCCCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1,4.02,0.057,,,,690.37,2,8,13,187.574,152.69,4.0216
CCCCCOc1ccc(C(=O)c2cccc3ccccc23)c2ccccc12,6.79,0.01,,,,368.18,0,2,7,116.3485,26.3,6.793
CCCCCOc1cccc(CCNCC(=O)N(C)C)c1.Cl,2.48,0.23,,,,328.19,1,3,10,93.9777,41.57,2.8977
CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc(CN)cc1,3.1,0.53,,,,370.2,4,4,8,104.3648,107.69,3.0985
CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccccc1,3.64,0.11,,,,341.17,3,3,7,96.4734,81.67,3.6398
CCCCN(CCCC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(CC)cc(CC)nc12,5.5,0.003,,,,450.3,0,5,12,133.831,59.73,5.501
CCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1,,,25.92,65.948256,,485.23,3,6,15,137.7542,94.66,3.7054
CCCCn1ccc(N2CCC(c3ccccc3)CC2)c(Cl)c1=O,4.69,0.005,,,,344.17,0,3,5,101.25,25.24,4.6858
CCCCNC(=O)N1Cc2n[nH]c(NC(=O)C(C)c3ccc4ccccc4c3)c2C1,4.13,0.01,,,,405.22,3,3,6,117.1341,90.12,4.1304
CCCCNC(=O)N1Cc2n[nH]c(NC(=O)Cc3ccc(N4CCCC4)cc3)c2C1,3.02,0.05,,,,410.24,3,4,7,116.3641,93.36,3.0164
CCCCNc1cccc(NC(=O)c2ccccc2Br)c1,4.91,0.03,,,,346.07,2,2,6,91.9349,41.13,4.9134
CCCCOC(=O)C(C)c1ccc(CC(C)C)cc1,,0.65,,,,262.19,0,2,7,79.266,26.3,4.3319
CCCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCC(C(=O)N4CCCC4)CC3)cc(-c3ccccc3)n2)CC1,3.63,0.037,,,,676.36,2,8,12,182.957,152.69,3.6315
CCCCOc1cccc(CCNCC(=O)N(C)C)c1.Cl,2.09,0.45,,,,314.18,1,3,9,89.3607,41.57,2.5076
CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO,2.97,0.009,,,,423.17,2,7,10,110.9014,105.95,2.973
CCCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(N)(=O)=O)cn2)cc1CO,1.61,0.002,,,,425.16,3,8,10,106.9598,144.86,1.6119
CCCCOc1nc(OCC2(O)CCC2)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO,3.12,0.005,,,,435.17,2,7,10,113.4044,105.95,3.1171
CCCCSc1cc(I)cc(CNCCCN(C)C)c1O,3.93,0.924,,,,422.09,2,4,10,101.3335,35.5,3.9303
CCCCSc1nc(N)c2ncn(C3OC(CO)C(O)C3O)c2n1,-0.09,0.003,,,,355.13,4,10,6,88.3768,139.54,-0.0878
CCCN(CCC)C(=O)Cc1c(-c2ccc(OC)cc2)nn2c(CC)cc(CC)nc12,4.72,0.007,,,,422.27,0,5,10,124.597,59.73,4.7208
CCCn1ccc(=Nc2cnccn2)c2ccc(-c3cnc(N4CCCN(C)CC4)nc3)cc21,3.67,0.59,,,,454.26,0,8,5,134.837,75.33,3.6726
CCCN1CCC(NC(=O)c2cc(-c3ccc(F)cc3F)on2)C(C(=O)NC2(c3ncccn3)CC2)C1,3.05,0.221,,,,510.22,2,7,8,129.0339,113.25,3.0456
CCCN1CCCN(c2ncc(-c3cc4nccc(Nc5cnccn5)c4cc3C)cn2)CC1,4.46,0.12,,,,454.26,1,8,6,136.3817,82.96,4.45592
CCCN1CCCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1,4.15,0.1,,,,440.24,1,8,6,131.6447,82.96,4.1475
CCCN1CCCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3C)cn2)CC1,4.46,0.06,,,,454.26,1,8,6,136.3817,82.96,4.45592
CCCN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1,3.76,0.05,,,,426.23,1,8,6,127.0277,82.96,3.7574
CCCN1CCOC(c2cccc(O)c2)C1,2.18,0.35,,,,221.14,1,3,3,63.5308,32.7,2.1755
CCCn1nc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1C,3.69,0.01,,,,316.23,2,3,4,90.3124,58.95,3.69182
CCCn1nc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1C,3.55,0.011,,,,316.23,2,3,4,90.2424,58.95,3.54772
CCCNC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CCOC2,,0.01,,,,402.2,2,4,5,109.5379,67.43,4.1155
CCCNC(=O)c1c(NC(=O)C23CC4CC(CC2C4)C3)sc2c1CCNC2,,0.01,,,,387.2,3,4,5,106.9716,70.23,3.2984
CCCNC(=O)c1cc(F)ccc1CNC(=O)c1nc(C(C)(C)C)n(C)c(=O)c1O,1.99,0.02,,,,418.2,3,6,6,110.0372,113.32,1.9923
CCCNc1cc(C(=O)NC(CCC(=O)O)C(=O)N2CCN(C(=O)OCC)CC2)nc(-c2ccccc2)n1,2.23,0.015,,,,526.25,3,8,11,139.5477,154.06,2.2294
CCCOc1cc(C(c2cc3cc(Br)ccc3cc2OC)C(O)(CCN(C)C)c2cccc3ccoc23)cc(OC)n1,7.52,,,,,632.19,1,7,12,169.8998,77.19,7.5209
CCCOc1cccc(CCCN2CC(O)C(O)C(O)C2CO)c1,0.17,0.32,,,,339.2,4,6,8,91.0162,93.39,0.1672
CCCOc1nc(OCC(C)(C)O)c(-c2ccc(S(C)(=O)=O)cc2)cc1CO,2.58,0.016,,,,409.16,2,7,9,106.2844,105.95,2.5829
CCCOCCn1c(=O)c(N2CCN(CCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21,1.4,0.251,,,,468.25,1,10,10,130.4298,105.84,1.403
CCCOCCn1c(=O)c(N2CCNCC2)nc2cnc(-c3ccc(OC)nc3)cc21,1.7,0.184,,,,424.22,1,9,8,119.7737,94.4,1.6983
CCCOCCn1c(=O)c(NCCN)nc2cnc(-c3ccc(OC)nc3)cc21,1.66,0.243,,,,398.21,2,9,10,112.2351,117.18,1.6593
CCCOCCn1c(=O)c(NCCNCCO)nc2cnc(-c3ccc(OC)nc3)cc21,1.28,0.196,,,,442.23,3,10,13,123.1362,123.42,1.2825
CCCS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1,3.7,0.004,,,,406.06,1,4,6,104.0856,80.67,3.69532
CCCS(=O)(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1,4.04,0.003,,,,426.01,1,4,6,104.3586,80.67,4.0403
CCCS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1,3.53,0.01,,,,410.04,1,4,6,99.3066,80.67,3.526
CCCS(=O)(=O)c1cccc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1,3.39,0.008,,,,392.05,1,4,6,99.3486,80.67,3.3869
CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(F)cccc3F)CCC(F)(F)CC2)CC1,3,0.13,,,,479.19,1,4,7,112.061,69.72,3.0001
CCN(C(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1)C1CCCCC1,,,9.5,24.17085,,519.19,1,7,8,139.895,110.33,5.1229
CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(F)c2)CC1,4.85,0.18,,,,632.22,0,6,11,162.4746,91.83,4.8494
CCN(C)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1,4.17,,5,12.7215,,471.2,1,6,6,126.5462,75.02,4.1728
CCN(C)S(=O)(=O)CC(N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1)C(C)(C)C,6.23,,5.9,15.01137,,596.19,1,4,9,155.5426,94.99,6.2278
CCN(C1(C(=O)NO)CN(C(=O)C(C)C)C1)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1,2.88,,11,27.9873,,540.2,2,7,9,140.898,129.14,2.87522
CCN(CC)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1,4.56,,17,43.2531,,485.21,1,6,7,131.1632,75.02,4.5629
CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3cccc(O)c32)cc1,3.82,0.419,,,,392.21,2,4,4,114.342,61.8,3.8205
CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)c(O)c1,3.82,0.365,,,,392.21,2,4,4,114.342,61.8,3.8205
CCN(CC)C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(S(=O)(=O)NC(C)C(F)(F)F)c(Cl)c1Cl,4.33,0.01,,,,618.08,3,7,10,139.291,128.7,4.3287
CCN(CC)C(C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(O)C2)c1,3.16,0.177,,,,505.23,2,9,9,142.467,98.89,3.1608
CCN(CC)C(C)CNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)nc(N2CC(OC)C2)c1,3.81,0.071,,,,519.24,1,9,10,147.2572,87.89,3.8149
CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)cc1C(C)(C)C,7.01,,33,83.9619,,489.29,2,4,11,148.3491,70,7.0138
CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1,5.33,,11,27.9873,,419.21,2,4,10,125.0321,70,5.3262
CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1C(C)(C)C,6.62,,22,55.9746,,475.27,2,4,10,143.7321,70,6.6237
CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)cc1C(C)(C)C,6.23,,22,55.9746,,461.26,2,4,9,139.1151,70,6.2336
CCN(CC)CCN(C)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O,3.66,0.23,,,,475.28,3,9,11,139.4331,113.62,3.65528
CCN(Cc1ccccc1C(F)(F)F)C(=O)C1CCN(S(=O)(=O)c2ccc3[nH]ncc3c2)CC1,4.03,0.015,,,,494.16,1,4,6,120.1115,86.37,4.0311
CCN(CCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12)C(=O)c1ccc(COc2cccc(-c3ccc(C(NC(=O)OC4CN5CCC4CC5)c4ccccc4)cc3)c2)cc1,7.56,0.04,,,,849.41,5,9,17,243.7632,156.46,7.5649
CCN(CCN)c1ccc(Nc2cc(NC3CC3)n3ncc(C#N)c3n2)cc1NC(C)=O,2.66,0.3,,,,433.23,4,9,9,125.3165,136.4,2.66228
CCN(CCO)CCCOc1cc2ncnc(N=c3cc(CC(O)=Nc4cccc(F)c4)[nH][nH]3)c2cc1OC,3.51,0.05,,,,537.25,4,8,13,145.596,144.24,3.5799
CCN(CCO)CCCOc1cc2ncnc(N=c3cc(CC(O)=Nc4cccc(F)c4F)[nH][nH]3)c2cc1OC,3.65,0.17,,,,555.24,4,8,13,145.554,144.24,3.719
CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1CC(C)(C)C=N1,,0.37,,,,342.09,1,4,3,88.7285,74.13,2.3218
CCN=C(NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCNCC2,1.67,0.34,,,,383.12,2,5,3,99.4842,86.16,1.6654
CCN=C(O)COc1ccc(Cl)cc1CN=C(O)C1CCCN1C(=O)C(N)C1CCCCC1,,0.15,,,,478.23,3,5,9,130.605,120.74,4.0503
CCN=C(O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1,4.13,0.082,,,,437.08,3,6,5,104.7648,120.59,4.3299
CCN=c1nc(C(N)=O)c2c([nH]1)CCN(C(=O)CCc1ccc(OC(F)(F)F)cc1)C2,2.42,0.917,,,,437.17,2,5,6,103.7766,113.67,1.8453
CCN=S1(=O)NC(=O)c2ccccc21,1.19,0.41,,,,210.05,1,3,1,53.2856,58.53,1.1918
CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O,2.1,0.6,,,,433.13,1,7,4,102.5723,84.54,2.10232
CCN1C(=O)c2ccccc2S1(=N)=O,1.48,0.83,,,,210.05,1,3,1,52.2806,61.23,1.48297
CCn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNCCCO4)cc3)cc21,2.21,0.06,,,,434.2,2,7,6,120.0584,109.29,2.21078
CCn1c(C(=O)N(C2CC2)C2CC2)cc2c3c(ncn3C)c(Nc3nc(C)c(C)s3)nc21,4.53,0.009,,,,449.2,1,8,6,126.7632,80.87,4.52684
CCn1c(C(C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C(F)(F)F)cc21,2.78,0.24,1.2,3.05316,,424.09,1,7,5,95.8925,113.56,2.77618
CCn1c(C(C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C3CC3)cc21,2.63,0.19,0.2,0.50886,,396.14,1,7,6,102.8655,113.56,2.63478
CCn1c(-c2cnc(C)nc2)nc2c(NC3CCN(C(=O)C4CC4)C3)ncnc21,2.03,0.7,,,,392.21,1,8,5,108.0917,101.72,2.03442
CCn1c(Nc2ccc(N3CCN(C)CC3)cc2)ncc(-c2ccc(-c3cncs3)cc2Cl)c1=O,5.2,0.0008,,,,506.17,1,8,6,145.1597,66.29,5.2025
CCn1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(OC)n1,2.4,16,,,,355.18,1,8,6,96.0442,99.75,2.3983
CCN1CC(C)(C)OC(=O)C1CC(=O)Nc1ccc(C(C)C)cc1,3.16,0.061,,,,332.21,1,4,5,94.9837,58.64,3.1645
CCN1CC(C)(C)OC(=O)C1CC(=O)NCc1cccc(-c2ccccc2)c1,3.39,0.003,,,,380.21,1,4,6,109.5477,58.64,3.3858
CCn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1,1.9,0.005,,,,296.14,1,6,3,81.5117,91.77,1.90108
CCN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1=O,2.74,0.011,,,,408.16,2,5,5,108.385,95.42,2.7403
CCN1CC(c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c(O)c3ncccc23)CC1=O,2.14,0.04,,,,486.14,2,7,6,121.4948,129.56,2.1438
CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1,5,0.032724,,,,540.08,1,9,8,137.9775,113.14,5.00138
CCn1cc2c(Oc3cnc(C(=O)N4CCC4)c(F)c3)cc(C(=O)Nc3cnc(C)cn3)cc2n1,3.58,0.2,,,,475.18,1,8,6,124.9187,115.13,3.57922
CCn1ccc(=Nc2cnccn2)c2ccc(-c3cnc(N4CCCN(C)CC4)nc3)cc21,3.28,0.59,,,,440.24,0,8,4,130.22,75.33,3.2825
CCN1CCC(NC(=O)c2cc(-c3ccc(F)cc3F)on2)C(C(=O)NC2(c3ncccn3)CC2)C1,2.66,0.246,,,,496.2,2,7,7,124.4169,113.25,2.6555
CCN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1,4.74,0.00036,,,,489.07,3,5,5,119.49,98.74,4.7401
CCN1CCc2c(sc(NC(=O)Nc3ccc(Cl)cc3)c2C(N)=O)C1.Cl,3.52,0.041,,,,414.07,3,4,4,108.8333,87.46,3.9442
CCN1CCCN(c2ncc(-c3cc4nccc(Nc5cnccn5)c4cc3C)cn2)CC1,4.07,0.16,,,,440.24,1,8,5,131.7647,82.96,4.06582
CCN1CCCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1,3.76,0.2,,,,426.23,1,8,5,127.0277,82.96,3.7574
CCN1CCCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3C)cn2)CC1,4.07,0.12,,,,440.24,1,8,5,131.7647,82.96,4.06582
CCN1CCN(c2ccc3cc(-c4cn5cc(C)nc(C)c5n4)c(=O)oc3c2)CC1C,3.65,0.04,,,,417.22,0,7,3,122.861,66.88,3.64994
CCN1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)C(=O)C1=O,1.6,0.012,,,,437.15,2,6,5,113.38,115.73,1.5996
CCN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1,3.37,0.06,,,,412.21,1,8,5,122.4107,82.96,3.3673
CCN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1,5.24,0.036,,,,582.23,1,8,6,171.0247,78.26,5.2405
CCN1CCN(CC(O)=Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1,,0.036,,,,582.23,1,8,6,172.1188,81.75,5.89
CCN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3)cc2C(F)(F)F)CC1,5.3,0.0008,,,,580.28,3,6,10,156.9811,89.6,5.304
CCN1CCN(Cc2ccc(NC(=O)NC3CCN(c4ccnc(NC)n4)C3)cc2C(F)(F)F)CC1,3.08,0.248,,,,506.27,3,7,7,133.1861,88.66,3.075
CCn1cnc2c(-c3ccc(F)c(-c4cc5c(cc4OC)C(=O)N(C)C5)c3)cnnc21,3.91,0.79,,,,417.16,0,6,4,114.1765,73.14,3.9135
CCn1cnc2c(-c3ccc(F)c(-c4ccc(S(=O)(=O)CC)cc4OC)c3)cnnc21,4.12,0.128,,,,440.13,0,7,6,116.1058,86.97,4.1215
CCn1nc(-c2cccc3cccnc23)cc1-c1ccc(N)nn1,3.16,0.062,,,,316.14,1,6,3,94.0764,82.51,3.1574
CCn1nc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1C,3.16,0.019,,,,302.21,2,3,3,85.6254,58.95,3.15762
CCn1nc2c(-c3ccc(Cl)cc3)c(-c3cnc(C)nc3)c(=O)n(Cc3ccc(C(F)(F)F)nc3C)n2c1=O,4.53,0.07,,,,555.14,0,9,5,138.673,99.97,4.53394
CCn1ncc(-c2nc3c(N4CCC(n5c(=O)[nH]c6ncccc65)CC4)ncnc3n2C)c1C,2.43,0.21,,,,458.23,1,10,4,128.7737,115.34,2.43462
CCn1ncc(-c2nc3c(NC4CCN(C(=O)C5CC5)C4)ncnc3n2C)c1C,1.98,0.45,,,,394.22,1,8,5,109.2677,93.76,1.97792
CCn1ncc(-c2nc3c(OC4CCN(C(=O)C5CCOCC5)C4)ncnc3n2C)c1C,1.96,0.83,,,,439.23,0,9,5,117.092,100.19,1.96142
CCn1ncc2c(F)cc(-c3ccc(C(C=C4OC(=O)NC4=O)(CC)CC)c(=O)[nH]3)cc21,3.76,0.0011,,,,438.17,2,6,6,116.3884,106.08,3.7587
CCn1nccc1Nc1ncnc2ccc(-c3cccc(N4CCOCC4)c3)cc12,4.09,0.061,,,,400.2,1,7,5,119.1897,68.1,4.0934
CCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3c(C)c(C)cc(C)c3C)CC4)ccc21,5.8,0.00708,,,,524.28,1,5,6,152.3113,88.32,5.7984
CCNC(=N[S+]([O-])c1sc2ccc(Cl)cc2c1C)N1CC(CC)C=N1,4.18,,82,208.6326,,396.08,1,4,4,108.0711,63.05,4.17882
CCNC(=NS(=O)(=O)c1c(C)nn(C)c1Cl)N1CC(CC)C=N1,1.36,,11,27.9873,,360.11,1,5,4,90.2315,91.95,1.36372
CCNC(=NS(=O)(=O)c1c(Cl)nc2sccn12)N1CC(CC)C=N1,2.03,,20,50.886,,388.05,1,6,4,95.3555,91.43,2.031
CCNC(=NS(=O)(=O)c1cc(Cl)cc(Cl)c1)N1CC(CC)C=N1,2.98,,139,353.6577,,376.05,1,3,4,93.7385,74.13,2.9752
CCNC(=NS(=O)(=O)c1cc(O)cc(Cl)c1)N1CC2(C=N1)CCCC2,2.56,,107,272.2401,,384.1,2,4,3,97.5133,94.36,2.5616
CCNC(=NS(=O)(=O)c1ccc(Cl)c(Cl)c1)N1CC(CC)C=N1,2.98,,92,234.0756,,376.05,1,3,4,93.7385,74.13,2.9752
CCNC(=NS(=O)(=O)c1ccc(Cl)cc1)N1CC(CC)C=N1,2.32,,40,101.772,,342.09,1,3,4,88.7285,74.13,2.3218
CCNC(=NS(=O)(=O)c1ccc(Cl)s1)N1CC(CC)C=N1,2.38,,39,99.2277,,348.05,1,4,4,86.6055,74.13,2.3833
CCNC(=NS(=O)(=O)c1ccc(N)c(Cl)c1)N1CC(CC)C=N1,1.9,,10,25.443,,357.1,2,4,4,93.1409,100.15,1.904
CCNC(=NS(=O)(=O)c1ccc(N)c(Cl)c1)N1CC2(C=N1)CCCC2,2.44,,27,68.6961,,383.12,2,4,3,100.2609,100.15,2.4382
CCNC(=NS(=O)(=O)c1ccc(N)cc1)N1CC(CC)C=N1,1.25,,4,10.1772,,323.14,2,4,4,88.1309,100.15,1.2506
CCNC(=NS(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCCC2,1.78,,8,20.3544,,349.16,2,4,3,95.2509,100.15,1.7848
CCNC(=NS(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCCCC2,2.17,,17,43.2531,,363.17,2,4,3,99.8679,100.15,2.1749
CCNC(=NS(=O)(=O)c1ccc(N)cc1)N1CC2(C=N1)CCNCC2,0.59,,1,2.5443,,364.17,3,5,3,98.8866,112.18,0.5942
CCNC(=NS(=O)(=O)c1ccc(O)c(Cl)c1)N1CC2(C=N1)CCCC2,2.56,,34,86.5062,,384.1,2,4,3,97.5133,94.36,2.5616
CCNC(=NS(=O)(=O)c1ccc(O)cc1)N1CC2(C=N1)CCCC2,1.91,,21,53.4303,,350.14,2,4,3,92.5033,94.36,1.9082
CCNC(=NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1)N1CC(CC)C=N1,1.07,,4,10.1772,,386.11,1,5,5,96.8283,108.27,1.0719
CCNC(=NS(=O)(=O)c1ccc2[nH]c(C(F)(F)F)cc2c1)N1CC(C)(C)C=N1,3.17,,22,55.9746,,415.13,2,3,3,100.5772,89.92,3.1685
CCNC(=NS(=O)(=O)c1ccc2[nH]ccc2c1)N1CC2(C=N1)CCCC2,2.68,,11,27.9873,,373.16,2,3,3,102.6952,89.92,2.6839
CCNC(=NS(=O)(=O)c1ccc2[nH]ccc2c1)N1CC2(C=N1)CCNCC2,1.49,,1,2.5443,,388.17,3,4,3,106.3309,101.95,1.4933
CCNC(=NS(=O)(=O)c1ccc2[nH]ncc2c1)N1CC2(C=N1)CCCC2,2.08,,19,48.3417,,374.15,2,4,3,100.4902,102.81,2.0789
CCNC(=NS(=O)(=O)c1ccc2ccccc2c1)N1CC(CC)C=N1,2.82,,41,104.3163,,358.15,1,3,4,101.2245,74.13,2.8216
CCNC(=NS(=O)(=O)c1cccc(C(F)(F)F)c1)N1CC(CC)C=N1,2.69,,27,68.6961,,376.12,1,3,4,88.7205,74.13,2.6872
CCNC(=NS(=O)(=O)c1cccc(C)c1)N1CC(CC)C=N1,1.98,,51,129.7593,,322.15,1,3,4,88.4555,74.13,1.97682
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1CC(C)(C)C=N1,2.32,0.37,14,35.6202,,342.09,1,3,3,88.7285,74.13,2.3218
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1CC(CC)(CC)C=N1,3.1,,34,86.5062,,370.12,1,3,5,97.9625,74.13,3.102
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1CC(CC)C=N1,2.32,,51.66666667,131.4555,,342.09,1,3,4,88.7285,74.13,2.3218
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1CC(CF)(CF)C=N1,2.22,,11,27.9873,,378.07,1,3,5,89.3305,74.13,2.221
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCCC2,2.86,,26,66.1518,,368.11,1,3,3,95.8485,74.13,2.856
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCCCC2,3.25,,48,122.1264,,382.12,1,3,3,100.4655,74.13,3.2461
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCNCC2,1.67,0.34,3,7.6329,,383.12,2,4,3,99.4842,86.16,1.6654
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCOCC2,2.09,,5,12.7215,,384.1,1,4,3,97.4335,83.36,2.0924
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccc(F)cc1,3.57,,107,272.2401,,408.08,1,3,4,103.8385,74.13,3.5661
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccccc1,3.43,,73,185.7339,,390.09,1,3,4,103.8805,74.13,3.427
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccco1,3.02,,92,234.0756,,380.07,1,4,4,96.1465,87.27,3.02
CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccncc1,2.82,,50,127.215,,391.09,1,4,4,101.6755,87.02,2.822
CCNC(=NS(=O)(=O)c1cccc(Cl)c1F)N1CC(CC)C=N1,2.46,,36,91.5948,,360.08,1,3,4,88.6865,74.13,2.4609
CCNC(=NS(=O)(=O)c1cccc(F)c1)N1CC(CC)C=N1,1.81,,33,83.9619,,326.12,1,3,4,83.6765,74.13,1.8075
CCNC(=NS(=O)(=O)c1cccc(OC)c1)N1CC(CC)C=N1,1.68,,46,117.0378,,338.14,1,4,5,90.2705,83.36,1.677
CCNC(=NS(=O)(=O)c1cccc2ccccc12)N1CC(CC)C=N1,2.82,,77,195.9111,,358.15,1,3,4,101.2245,74.13,2.8216
CCNC(=NS(=O)(=O)c1ccccc1)N1CC(C)(C)C=N1,1.67,,1,2.5443,,308.13,1,3,3,83.7185,74.13,1.6684
CCNC(=NS(=O)(=O)c1ccccc1)N1CC(CC)C=N1,1.67,,15,38.1645,,308.13,1,3,4,83.7185,74.13,1.6684
CCNC(=NS(=O)(=O)c1ccccc1Cl)N1CC(CC)C=N1,2.32,,39,99.2277,,342.09,1,3,4,88.7285,74.13,2.3218
CCNC(=O)c1c(O)c2ccncc2[nH]c1=O,0.38,0.3,,,,233.08,3,4,2,62.0357,95.08,0.3784
CCNC(=O)c1cc(-c2ccc(NC(=O)C(O)c3cc(F)cc(F)c3)cc2C)cnc1N,3.34,0.019,,,,440.17,4,5,6,116.7771,117.34,3.33922
CCNC(=O)c1cc(F)ccc1CNC(=O)c1nc(C(C)(C)C)n(C)c(=O)c1O,1.6,0.03,,,,404.19,3,6,5,105.4202,113.32,1.6022
CCNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,4.49,0.007,,,,332.04,1,4,4,89.1532,51.22,4.4917
CCNC(=O)c1cnc(N)c(OC2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1,2.78,,3.4,8.65062,,488.15,2,6,7,109.4286,106.78,2.7797
CCNC(=O)CC1CN(c2ccc(Cl)cc2)c2ccccc2-n2c(C)nnc21,3.99,0.09,,,,395.15,1,5,4,110.5957,63.05,3.99062
CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2N2C3CCC2CN(C)C3)cn1,4.05,0.211,,,,601.18,3,10,6,149.1771,145.17,4.0534
CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2C3CCC2CN(C)C3)cn1,5.26,0.03,,,,568.2,2,8,5,148.3604,99.17,5.2583
CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C#N)c2)cn1,4.3,0.059,,,,418.08,2,6,4,100.9884,103.59,4.29898
CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(=O)O)c2)cn1,4.13,0.082,,,,437.08,3,6,5,103.2327,117.1,4.1255
CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(N)=NO)c2)cn1,3.52,0.35,,,,451.1,4,7,5,108.7843,138.41,3.5218
CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(C(N)=O)c2)cn1,3.53,0.36,,,,436.09,3,6,5,104.7913,122.89,3.5262
CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3c(C)noc3C)c2)cn1,5.7,0.045,,,,488.12,2,7,5,121.2444,105.83,5.69914
CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3n[nH]c(=O)o3)c2)cn1,3.77,0.044,,,,477.08,3,8,5,112.3911,138.69,3.7706
CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nc(C)no3)c2)cn1,4.79,0.063,,,,475.1,2,8,5,114.3024,118.72,4.78572
CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnc(C)o3)c2)cn1,4.79,0.11,,,,475.1,2,8,5,114.3024,118.72,4.78572
CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3nnn[nH]3)c2)cn1,3.61,0.14,,,,461.1,3,8,5,109.4451,134.26,3.6074
CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cncc(-c3noc(=O)[nH]3)c2)cn1,3.77,0.011,,,,477.08,3,8,5,112.3911,138.69,3.7706
CCNC(=O)Nc1cc(-c2nc(C3CC3)cs2)c(-c2cc(-c3n[nH]c(=O)o3)cnc2N2C3CCC2CN(C)C3)cn1,3.91,0.149,,,,573.23,3,10,7,156.1501,145.17,3.912
CCNC(=O)Nc1cc(N2CCC(N)C2)c(C(=O)Nc2cccnc2)cn1,1.41,0.498,,,,369.19,4,6,5,103.928,125.27,1.4077
CCNC(=O)Nc1cc(-n2cccn2)c(C(=O)Nc2cccnc2)cn1,2.06,0.095,,,,351.14,3,6,5,96.2446,113.83,2.056
CCNC(=O)Nc1cc(Nc2ccc(OC)cc2)c(C(=O)Nc2cccnc2)cn1,3.62,0.028,,,,406.18,4,6,7,115.3993,117.27,3.6225
CCNC(=O)Nc1cc(Nc2cccc(C)c2)c(C(=O)Nc2cccc(C)c2)cn1,4.84,0.001,,,,403.2,4,4,6,120.5263,95.15,4.83574
CCNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3c(n2)C(C)(CCO)OC3)cc1,2.78,0.27,,,,453.24,3,7,6,124.1152,108.84,2.7804
CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)C(C)(C)OC3=O)cc1,2.53,0.02,,,,411.19,2,7,4,111.6369,105.68,2.5271
CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)C(C)(CC(C)(C)O)OC3)cc1,3.03,0.23,,,,455.25,3,7,6,126.2512,108.84,3.028
CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3c(n2)C(C)(CCO)OC3)cc1,2.25,0.22,,,,427.22,3,7,6,117.0392,108.84,2.2494
CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3c(n2)C(C)(C)OC3)cc1,3.28,0.14,,,,411.23,2,6,4,115.6054,88.61,3.2754
CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3c(n2)C(C)(C)S(=O)(=O)C3)cc1,2.67,0.19,,,,459.19,2,7,4,123.4402,113.52,2.6736
CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)c3c(n2)C(C)(CCN(C)C)OC3)cc1,3.21,0.41,,,,468.28,2,7,7,133.1024,91.85,3.2072
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CCN(c2ncccn2)C3)cc1,2.47,0.02,,,,460.23,2,8,5,129.9814,108.4,2.4743
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CC2CCC3N2C(=O)COC)cc1,2.74,0.27,,,,494.26,2,7,6,135.9794,108.92,2.7447
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CC2CCC3N2C(C)=O)cc1,3.12,0.16,,,,464.25,2,6,4,129.7774,99.69,3.1182
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CC2CCC3N2S(C)(=O)=O)cc1,2.53,0.14,,,,500.22,2,7,5,133.9402,116.76,2.5313
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(c2nc(C)ns2)C3)cc1,3.23,0.03,,,,494.22,2,9,5,137.1904,108.4,3.23272
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CCN(c2ncccn2)C3)cc1,2.86,0.02,,,,474.25,2,8,5,134.5764,108.4,2.8628
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CN(c2cnccn2)CC3)cc1,2.86,0.03,,,,474.25,2,8,5,134.5764,108.4,2.8628
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)CN(c2ncccn2)CC3)cc1,2.86,0.02,,,,474.25,2,8,5,134.5764,108.4,2.8628
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)S(=O)(=O)CC3)cc1,1.84,,11,27.9873,,431.16,2,7,4,113.5472,113.52,1.8399
CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)S(=O)(=O)CCC3)cc1,2.23,,28,71.2404,,445.18,2,7,4,118.1642,113.52,2.23
CCNC(=O)Nc1nc2cc(-c3cc(C)n(CC)c(=O)c3)c(=O)n(C(C)C)c2s1,3.34,0.07,,,,415.17,2,7,5,117.0674,98.02,3.33732
CCNC(=O)Nc1nc2cc(-c3cc(C)n(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1,2.96,0.14,,,,445.18,2,8,7,123.2694,107.25,2.96382
CCNC(=O)Nc1nc2cc(-c3ccc(=O)n(CCOC)c3)c(=O)n(C(C)C)c2s1,2.66,0.07,,,,431.16,2,8,7,118.5324,107.25,2.6554
CCNC(=O)Nc1nc2cc(-c3ccc(C#N)nc3)c(=O)n(C(C)C)c2s1,3.11,0.04,,,,382.12,2,7,4,104.9064,112.7,3.11398
CCNC(=O)Nc1nc2cc(-c3ccc(-c4nnn(C)n4)nc3)c(=O)n(C(C)C)c2s1,2.43,0.08,,,,439.15,2,10,5,117.9834,132.51,2.4328
CCNC(=O)Nc1nc2cc(-c3ccc(-c4nnnn4C)nc3)c(=O)n(C(C)C)c2s1,2.43,0.07,,,,439.15,2,10,5,117.9834,132.51,2.4328
CCNC(=O)Nc1nc2cc(-c3ccc(OC)nc3)c(=O)n(C(C)C)c2s1,3.25,0.05,,,,387.14,2,7,5,106.7434,98.14,3.2509
CCNC(=O)Nc1nc2cc(-c3ccc4cnnn4c3)c(=O)n(C(C)C)c2s1,2.89,0.14,,,,397.13,2,8,4,108.9414,106.21,2.89
CCNC(=O)Nc1nc2cc(-c3ccc4ncnn4c3)c(=O)n(C(C)C)c2s1,2.89,0.2,,,,397.13,2,8,4,108.9414,106.21,2.89
CCNC(=O)Nc1nc2cc(-c3ccc4nncn4c3)c(=O)n(C(C)C)c2s1,2.89,0.26,,,,397.13,2,8,4,108.9414,106.21,2.89
CCNC(=O)Nc1nc2cc(-c3ccc4nnnn4c3)c(=O)n(C(C)C)c2s1,2.29,0.18,,,,398.13,2,9,4,106.7364,119.1,2.285
CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(C(C)C(=O)O)c2s1,2.31,0.22,,,,387.1,3,7,5,102.1532,126.21,2.307
CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(C(C)C(N)=O)c2s1,1.71,0.25,,,,386.12,3,7,5,103.7118,132,1.7077
CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(C(C)C)c2s1,3.24,0.21,,,,357.13,2,6,4,100.1914,88.91,3.2423
CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC(C)C)c2s1,3.32,0.07,,,,371.14,2,6,5,104.6444,88.91,3.3174
CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC(F)F)c2s1,2.93,0.21,,,,379.09,2,6,5,95.8104,88.91,2.9265
CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC)c2s1,2.68,0.11,,,,343.11,2,6,4,95.4804,88.91,2.6813
CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC3CC3)c2s1,3.07,0.05,,,,369.13,2,6,5,102.5304,88.91,3.0714
CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC3CCCCC3)c2s1,4.24,0.02,,,,411.17,2,6,5,116.3814,88.91,4.2417
CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CC3CCOCC3)c2s1,3.09,0.14,,,,413.15,2,7,5,113.3494,98.14,3.088
CCNC(=O)Nc1nc2cc(-c3cccnc3)c(=O)n(CCC(C)C)c2s1,3.71,0.06,,,,385.16,2,6,6,109.2614,88.91,3.7075
CCNC(=O)Nc1nc2cc(-c3ccn(CC)c(=O)c3)c(=O)n(C(C)C)c2s1,3.03,0.42,,,,401.15,2,7,5,112.3304,98.02,3.0289
CCNC(=O)Nc1nc2cc(-c3ccn(CCOC)c(=O)c3)c(=O)n(C(C)C)c2s1,2.66,0.26,,,,431.16,2,8,7,118.5324,107.25,2.6554
CCNC(=O)Nc1nc2cc(-c3ccn4ncnc4c3)c(=O)n(C(C)C)c2s1,2.89,0.1,,,,397.13,2,8,4,108.9414,106.21,2.89
CCNC(=O)Nc1nc2cc(-c3cncc(C#N)c3)c(=O)n(C(C)C)c2s1,3.11,0.1,,,,382.12,2,7,4,104.9064,112.7,3.11398
CCNC(=O)Nc1nc2cc(-c3cncc(F)c3)c(=O)n(C(C)C)c2s1,3.38,0.1,,,,375.12,2,6,4,100.1494,88.91,3.3814
CCNC(=O)Nc1nc2cc(-c3cncc(OC)c3)c(=O)n(C(C)C)c2s1,3.25,0.08,,,,387.14,2,7,5,106.7434,98.14,3.2509
CCNC(=O)Nc1nc2cc(-c3cncnc3)c(=O)n(C(C)C)c2s1,2.64,0.15,,,,358.12,2,7,4,97.9864,101.8,2.6373
CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccc(C)c(F)c1,0.58,0.011,,,,336.12,4,6,5,84.9781,116.22,0.58322
CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccc(F)cc1,0.27,0.006,,,,322.11,4,6,5,80.2411,116.22,0.2748
CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1cccc(Cl)c1F,0.93,0.016,,,,356.07,4,6,5,85.2511,116.22,0.9282
CCNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccccc1,0.14,0.009,,,,304.12,4,6,5,80.2831,116.22,0.1357
CCNC1=NC2C(OC(C(F)F)C(O)C2O)S1,-0.22,0.99,,,,268.07,3,6,2,59.1693,74.08,-0.2209
CCNC1=NC2C(OC(CF)C(O)C2O)S1,-0.52,0.87,,,,250.08,3,6,2,59.1403,74.08,-0.5165
CCNC1=NC2C(OC(CO)C(O)C2O)S1,-1.49,0.76,,,,248.08,4,7,2,60.2511,94.31,-1.4937
CCNC1=NS(=O)(=O)c2ccccc21,0.75,0.56,,,,210.05,1,3,1,53.8415,58.53,0.745
CCNc1cc(C)nn1-c1nc(-c2cccnc2)cc(=O)[nH]1,1.76,0.009,,,,296.14,2,6,4,84.1114,88.49,1.75782
CCNC1CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl.Cl,5.73,0.015,,,,575.07,2,6,9,141.6412,80.32,6.1478
CCNc1nc2c(c(C(N)=O)n1)CN(C(=O)CCc1ccc(OC(F)(F)F)cc1)CC2,2.42,0.917,,,,437.17,2,6,7,105.2806,110.44,2.4234
CCNc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31,0.87,0.037,,,,498.18,3,11,3,122.0091,156.51,0.8701
CCNCc1cc(Nc2ccnc3cc(Cl)ccc23)ccc1O,,0.14,,,,327.11,3,4,5,95.5232,57.18,4.4469
CCNS(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1,2.81,0.005,,,,407.06,2,4,6,102.6043,92.7,2.80982
CCOC(=O)C(C)(C)NP(=O)(OCC1OC(n2ccc(=O)[nH]c2=O)C(F)(Br)C1O)Oc1ccccc1,1.99,0.473,,,,593.06,3,10,10,128.4817,158.18,1.9906
CCOC(=O)C(C)N=C(O)C1CCn2c(C(=O)c3ccccc3)ccc21,2.27,0.811,,,,354.16,1,5,6,97.8233,80.89,3.1145
CCOC(=O)C(Cc1cn(C)c2ccccc12)NC(=O)C(N)CC(C)C.Cl,2.14,0.5,,,,395.2,2,5,8,109.8651,86.35,2.5639
CCOC(=O)C(N=C(O)C1CCn2c(C(=O)c3ccccc3)ccc21)C(C)C,2.91,0.55,,,,382.19,1,5,7,106.9873,80.89,3.7506
CCOC(=O)C(N=C(O)C1CCn2c(C(=O)c3ccccc3)ccc21)C(C)CC,3.3,0.55,,,,396.2,1,5,8,111.6043,80.89,4.1407
CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,,,40.74,103.654782,,598.28,3,8,15,153.9876,156.7,2.82492
CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)C1c1cccc2c(=O)cc(C)oc12,,,45.71,116.299953,,381.16,1,6,4,105.8117,85.61,3.48832
CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(F)cc1Br,3.29,0.001,,,,508.06,1,8,6,119.5457,76.05,3.2852
CCOC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2nccs2)=NC1c1cccc(F)c1Cl,2.63,0.02,,,,508.1,2,9,7,123.4125,113.35,2.6293
CCOC(=O)C1=C(NN2CCN(CC(F)(F)F)CC2)OC(=Cc2c[nH]c3ncccc23)C1=O,1.96,0.088,,,,465.16,2,8,6,111.0254,99.79,1.9623
CCOC(=O)c1cc(C#N)c(N2CC(N=C(O)NS(=O)(=O)c3ccccc3)C2)nc1C,,0.015,,,,443.13,2,8,6,112.4738,144.98,1.5195
CCOC(=O)c1cc(C#N)c(N2CC(N=C(O)NS(=O)(=O)Cc3ccccc3)C2)nc1C,,0.015,,,,457.14,2,8,7,117.9118,144.98,1.6606
CCOC(=O)c1ccc(-n2c(C=C3OC(=O)c4c3cc(C)[nH]c4=O)ccc2CO)cc1,2.81,0.1074,,,,420.13,2,7,5,112.7345,110.62,2.81152
CCOC(=O)c1ccc2c(c1)C(=O)c1nc3ccccc3c(=O)n1-2,2.11,0.016,,,,320.08,0,6,2,86.729,78.26,2.1068
CCOC(=O)c1cnc(N2CC(N=C(O)NS(=O)(=O)c3ccccc3)C2)c(Cl)c1,,0.015,,,,438.08,2,7,6,108.0318,121.19,1.9928
CCOC(=O)c1cnc(N2CCN(C(O)=NS(=O)(=O)c3ccc(Cl)s3)CC2)c(Cl)c1,2.85,0.015,,,,492.01,1,7,5,115.5681,112.4,3.0515
CCOC(=O)c1cnc2c(OC)cccc2c1N1CCN(c2ccccc2OC)CC1,3.76,0.018,,,,421.2,0,7,6,121.6715,64.13,3.7553
CCOC(=O)CC(N=C(O)C1CCn2c(C(=O)c3ccccc3)ccc21)C(=O)OCC,,0.55,,,,426.18,1,7,9,113.3993,107.19,3.0478
CCOC(=O)CCC(N=C(O)C1CCn2c(C(=O)c3ccccc3)ccc21)C(=O)OCC,2.6,0.55,,,,440.19,1,7,10,118.0163,107.19,3.4379
CCOC(=O)CN=C(O)C1CCn2c(C(=O)c3ccccc3)ccc21,,0.55,,,,340.14,1,5,6,93.2283,80.89,2.726
CCOC(=O)N1CCC(N2CCCC(N=C(O)c3ccccc3C)C2)CC1,,0.058,,,,373.24,1,4,4,106.5568,65.37,3.38492
CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C3CC3)nc(-c3ccccc3)n2)CC1,2.28,0.003,,,,509.23,2,7,9,132.742,142.03,2.2849
CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(C3CC3COC)nc(-c3ccccc3)n2)CC1,2.16,0.034,,,,553.25,2,8,11,143.491,151.26,2.1574
CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(CCCO)nc(-c3ccccc3)n2)CC1,1.33,0.128,,,,527.24,3,8,11,136.1738,162.26,1.3324
CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(NC3CCOC3)nc(-c3ccccc3)n2)CC1,1.61,0.085,,,,554.25,3,9,10,143.6137,163.29,1.6083
CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(NCCO)nc(-c3ccccc3)n2)CC1,0.81,0.135,,,,528.23,4,9,11,136.3425,174.29,0.8117
CCOC(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,4.27,0.05,,,,362.03,2,3,4,89.1819,67.43,4.2698
CCOC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2sc(C)nc12,4.37,0.975,,,,458.1,2,9,6,118.9984,119.74,4.37032
CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CNC(=O)C1,2.85,0.23,,,,439.15,2,8,5,115.9891,131.74,2.8535
CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CNC(=O)C1,3.29,0.065,,,,428.17,2,7,5,116.0111,107.95,3.29024
CCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CNC(=O)C1,3.12,0.058,,,,432.15,2,7,5,111.2321,107.95,3.12092
CCOc1c(Cl)cc(C(=O)Nc2ccc(C(=O)O)c(C)c2)cc1OC(C)C,4.78,0.93,,,,391.12,2,4,7,104.4765,84.86,4.78482
CCOc1c2c(c(OCC)c3ccccc13)C(=O)N(c1ccc(CC(=O)O)c(F)c1)C2,4.56,0.001,,,,423.15,1,4,7,114.5393,76.07,4.5638
CCOc1cc(C(c2cc3cc(Br)ccc3cc2OC)C(O)(CCN(C)C)c2cccc3ccoc23)cc(OC)n1,7.13,,,,,618.17,1,7,11,165.2828,77.19,7.1308
CCOc1cc(C(c2cc3cc(Br)ccc3cc2OC)C(O)(CCN(C)C)c2cccc3ccoc23)cc(OCC)n1,7.52,0.0001,,,,632.19,1,7,12,169.8998,77.19,7.5209
CCOc1cc(C(c2cc3cc(C#N)ccc3cc2OC)C(O)(CCN(C)C)c2cccc3ccoc23)cc(OCC)n1,6.63,,,,,579.27,1,8,12,166.9148,100.98,6.63008
CCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,,,51.29,130.497147,,493.22,1,8,7,138.0097,93.48,2.966
CCOc1cc(-c2ccnc(N)n2)cc2[nH]nc(N)c12,1.58,0.11,,,,270.12,3,6,3,77.1135,115.73,1.583
CCOc1cc(CC(O)=NC(CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O,,0.02,,,,452.27,2,4,10,133.0401,82.36,6.0602
CCOc1cc(CN2CCC3(CC2)CC(=O)N(c2ccc(C(=O)O)cc2)C3)cc(OCC)c1-c1ccc(F)cc1.O=C(O)C(F)(F)F,6.01,0.022,,,,660.25,2,6,9,165.1801,116.61,6.6407
CCOc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3,3.01,,23.2,59.02776,,355.13,1,5,4,92.931,67.59,3.0099
CCOc1cc(NC(=O)C2(NC(=O)c3ccc4c(C5CCCC5)c(-c5ncc(Cl)cn5)n(C)c4c3)CCC2)ccc1C=CC(=O)O,6.73,0.004,,,,641.24,3,7,10,177.1227,135.44,6.734
CCOc1cc(Nc2nc3c(cc2F)ncn3C(CO)c2ccc(F)cn2)n[nH]1,2.55,0.11,,,,401.14,3,8,7,99.9452,113.77,2.5516
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1,,0.06,,,,437.22,3,5,5,124.9952,87.94,3.88169
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3cc(F)ccc3F)c2cc1N1CCN(C)CC1,,0.073,,,,441.2,3,5,5,120.2162,87.94,3.71237
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(Cl)c(Cl)c3)c2cc1N1CCN(C)CC1,4.53,0.008,,,,473.14,3,5,5,130.3202,87.94,4.74097
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(F)c(Cl)c3)c2cc1N1CCN(C)CC1,,0.034,,,,457.17,3,5,5,125.2682,87.94,4.22667
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(F)cc3F)c2cc1N1CCC(O)CC1,3.72,0.089,,,,442.18,4,5,5,117.96,104.93,3.92167
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(F)cc3F)c2cc1N1CCCN(C)CC1,3.9,0.31,,,,455.21,3,5,5,124.8332,87.94,4.10247
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(F)cc3F)c2cc1N1CCCN(C2CC2)CC1,4.43,0.022,,,,481.23,3,5,6,131.9312,87.94,4.63507
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(F)cc3F)c2cc1N1CCN(C(C)C)CC1,,0.14,,,,469.23,3,5,6,129.4282,87.94,4.49097
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,3.51,0.11,,,,441.2,3,5,5,120.2162,87.94,3.71237
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(F)cc3F)c2cc1N1CCN(C2CC2)CC1,4.04,0.014,,,,467.21,3,5,6,127.3142,87.94,4.24497
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(F)cc3F)c2cc1N1CCN(CC)CC1,3.9,0.046,,,,455.21,3,5,6,124.8332,87.94,4.10247
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(F)cc3F)c2cc1N1CCOCC1,,0.084,,,,428.17,3,5,5,113.5382,93.93,3.79717
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3cccc(Cl)c3Cl)c2cc1N1CCCN(C(C)C)CC1,5.7,0.049,,,,515.19,3,5,6,144.1492,87.94,5.90967
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3cccc(Cl)c3Cl)c2cc1N1CCCN(C)CC1,4.92,0.019,,,,487.15,3,5,5,134.9372,87.94,5.13107
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(=O)CO)CC1,3.42,0.16,,,,517.13,4,6,6,136.489,125.24,3.63007
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(C)=O)CC1,4.45,0.096,,,,501.13,3,5,5,135.0772,105.01,4.65767
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C(C)C)CC1,5.31,0.015,,,,501.17,3,5,6,139.5322,87.94,5.51957
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3cccc(Cl)c3Cl)c2cc1N1CCN(CC)CC1,,0.019,,,,487.15,3,5,6,134.9372,87.94,5.13107
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3cccc(Cl)c3Cl)c2cc1N1CCN(CCO)CC1,,0.048,,,,503.15,4,6,7,136.349,108.17,4.10347
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3cccc(Cl)c3Cl)c2cc1N1CCN(CCOC)CC1,4.55,0.017,,,,517.16,3,6,8,141.1392,97.17,4.75757
CCOc1cc2[nH]cc(C(=N)O)c(=Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1,,0.071,,,,457.17,3,5,5,125.2682,87.94,4.22667
CCOc1cc2nccc(Oc3cnc(CC(=O)Nc4n[nH]c(CC)c4C)c(OC)c3)c2cc1OC,4.61,0.03,,,,491.22,2,8,10,135.3634,120.48,4.61312
CCOc1cc2nnc(C(=N)O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1,,0.11,,,,438.22,3,7,6,124.2942,97.6,3.85479
CCOc1cc2nnc(C(=N)O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1,,0.016,,,,438.22,3,7,6,124.2942,97.6,3.85479
CCOc1cc2nnc(C(=N)O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,,0.039,,,,442.19,3,7,6,119.5152,97.6,3.68547
CCOc1cc2nnc(C(=N)O)c(Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1,,0.017,,,,474.13,3,7,6,129.6192,97.6,4.71407
CCOc1cc2nnc(C(=N)O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1,3.42,0.019,,,,458.16,3,7,6,124.5672,97.6,4.19977
CCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO,2.12,0.042,,,,406.11,5,9,8,97.0816,168.38,-0.2179
CCOc1ccc(Cc2cc(C34OCC(CO)(O3)C(O)C(O)C4O)ccc2C)cc1,1.01,,2,5.0886,,416.18,4,7,6,108.1482,108.61,1.01152
CCOc1ccc(F)c(C(Nc2ccc3c(N)nccc3c2)C(=O)N2CCCC2c2cc(N=C(O)OC)ccc2S(=O)(=O)C(C)C)c1,6.23,0.032,,,,663.25,3,9,10,179.2727,156.44,6.2457
CCOc1ccc(F)c(C(Nc2ccc3c(N)nccc3c2)C(=O)N2CCCC2c2cc(NC(=O)OC)ccc2S(=O)(=O)C(C)C)c1,6.23,0.032,,,,663.25,3,9,10,178.5676,152.95,6.2321
CCOc1ccc(N2CCN(c3noc(C4(NC(C)=O)CCC4)n3)C(C)C2)c(C)c1,3.01,0.014,,,,413.24,1,7,6,115.0127,83.73,3.00712
CCOc1ccc(-n2ncc(-c3ccc4cc(CCN5CCCC5C)ccc4n3)c2C)nn1,4.61,0.17,,,,442.25,0,7,7,129.77,68.96,4.61142
CCOc1ccc(S(=O)(=O)CC)cc1-c1cn(C)c(=O)c2ccc(-c3cnn(C)c3)cc12,3.8,0.12,,,,451.16,0,7,6,125.7228,83.19,3.7983
CCOc1ccc2c(Oc3ccc(C=CC(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3C)c(=O)oc2c1,6.96,,20,50.886,,526.12,1,6,8,133.6948,95.2,6.95582
CCOc1ccc2cc(-c3nn(C(C)(C)C)c(N)c3C(N)=O)cnc2c1,2.93,0.57,,,,353.19,2,6,4,102.0593,109.05,2.9331
CCOc1ccc2cc(-c3nn(C(C)(C)CCO)c(N)c3C(N)=O)ccc2c1,2.9,0.01,,,,382.2,3,6,7,110.2931,116.39,2.9006
CCOc1ccc2cc(-c3nn(C(C)(C)CO)c(N)c3C(N)=O)ccc2c1,2.51,0.03,,,,368.18,3,6,6,105.6761,116.39,2.5105
CCOc1ccc2cc(-c3nn(C(C)(C)CO)c(N)c3C(N)=O)ccc2n1,1.91,0.16,,,,369.18,3,7,6,103.4711,129.28,1.9055
CCOc1ccc2cc(-c3nn(C(C)CCO)c(N)c3C(N)=O)ccc2c1,2.73,0.12,,,,368.18,3,6,7,105.6821,116.39,2.7265
CCOc1ccc2cc(-c3nn(C(C)CCO)c(N)c3C(N)=O)cnc2c1,2.12,0.16,,,,369.18,3,7,7,103.4771,129.28,2.1215
CCOc1ccc2cc(-c3nn(CC(C)(C)CO)c(N)c3C(N)=O)ccc2c1,2.8,0.06,,,,382.2,3,6,7,110.1351,116.39,2.8016
CCOc1ccc2cc(-c3nn(CC4CC4)c(N)c3C(N)=O)ccc2c1,3.19,0.05,,,,350.17,2,5,6,101.9923,96.16,3.1931
CCOC1CCN(Cc2c(OC)cc(C)c3[nH]ccc23)C(c2ccc(C(=O)O)cc2)C1,4.93,0.43,,,,422.22,2,4,7,120.788,74.79,4.92532
CCOC1CN(c2ncc(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.2,0.031,,,,446.06,3,6,6,108.1212,107.55,3.19842
CCON=C(C(O)=NC1C(=O)N2C(C(=O)O)=C(Sc3nc(-c4cc[n+](C)cc4)cs3)CSC12)c1nc(=NP(=O)([O-])O)s[nH]1,-0.11,0.8,,,,684.01,4,13,10,156.2046,229.96,0.8499
CCOP(=O)(CC)c1ccc2oc(-c3ccc(F)cc3)nc2c1,4.59,0.08,,,,333.09,0,4,5,88.8105,52.33,4.5937
CCOP(=O)(O)C1=CC(OC(CC)CC)C(N=C(C)O)C(NC(=N)N)C1,1.43,0.86,,,,390.2,5,5,9,101.7579,150.25,2.26637
CCOP(=O)(O)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1,4.69,0.046,,,,489.16,3,7,8,135.2052,126.33,4.69012
CCOP(=O)(OCC)c1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1,5.73,0.019,,,,517.19,2,8,10,144.6124,115.33,5.73432
CCP(=O)(O)c1ccc2oc(-c3cccc(C(F)(F)F)c3)nc2c1,4.43,0.01,,,,355.06,1,3,3,84.4473,63.33,4.4292
CCP(=O)(OC)c1ccc2nc(C=Cc3ccccc3)oc2c1,4.57,0.07,,,,327.1,0,4,5,94.1695,52.33,4.5679
CCP(=O)(OC)c1ccc2nc(-c3ccc(F)cc3)oc2c1,4.2,0.07,,,,319.08,0,4,4,84.1935,52.33,4.2036
CCP(=O)(OC)c1ccc2nc(-c3ccc4ccccc4c3)oc2c1,5.22,0.01,,,,351.1,0,4,4,101.7415,52.33,5.2177
CCP(=O)(OC)c1ccc2nc(-c3ccc4ncccc4c3)oc2c1,4.61,0.2,,,,352.1,0,5,4,99.5365,65.22,4.6127
CCP(=O)(OC)c1ccc2nc(-c3cnc4ccccc4c3)oc2c1,4.61,0.1,,,,352.1,0,5,4,99.5365,65.22,4.6127
CCP(=O)(OC)c1ccc2oc(-c3ccc(F)cc3)nc2c1,4.2,0.14,,,,319.08,0,4,4,84.1935,52.33,4.2036
CCP(=O)(OC)c1ccc2oc(-c3ccc(F)cc3F)nc2c1,4.34,0.15,,,,337.07,0,4,4,84.1515,52.33,4.3427
CCP(=O)(OC)c1ccc2oc(-c3cccc(C(F)(F)F)c3)nc2c1,5.08,0.066666667,,,,369.07,0,4,4,89.2375,52.33,5.0833
CCP(=O)(OC)c1ccc2oc(-c3cccc(Cl)c3Cl)nc2c1,5.37,0.02,,,,369.01,0,4,4,94.2555,52.33,5.3713
CCP(=O)(OC)c1ccc2oc(-c3cccc(Cl)c3F)nc2c1,4.86,0.09,,,,353.04,0,4,4,89.2035,52.33,4.857
CCP(=O)(OC)c1ccc2oc(-c3cccc(F)c3)nc2c1,4.2,0.06,,,,319.08,0,4,4,84.1935,52.33,4.2036
CCP(=O)(OC1CCC1)c1ccc2oc(-c3cccc(C(F)(F)F)c3)nc2c1,6.01,,,,,409.11,0,4,5,100.9525,52.33,6.006
CCS(=O)(=O)c1ccc(C(NC(=O)Cc2ccccc2)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1,4.83,0.0072,,,,602.13,3,5,9,136.277,112.57,4.8311
CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1,4.04,0.013,5.3,13.48479,,515.1,2,7,8,130.3362,125.36,4.04398
CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1,4.23,0.002,,,,566.09,2,8,9,133.1712,138.25,4.23238
CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1,5.9,0.001,8.5,21.62655,,633.12,2,8,11,154.3632,123.69,5.8972
CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1,3.94,0.046,,,,402.07,1,4,6,92.4746,80.67,3.93782
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1,4.41,0.0017,5.6,14.24808,,458.08,1,6,7,117.4825,96.26,4.40928
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)ccc3OC)cs2)cc1,4.27,0.001,,,,440.09,1,6,7,117.5245,96.26,4.27018
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OC)cs2)cc1,3.67,0.0009,,,,441.08,1,7,7,115.3195,109.15,3.66518
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1,4.6,0.0006,5.9,15.01137,,509.07,1,7,8,120.3175,109.15,4.59768
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3Oc3ccc(OC(F)(F)F)cc3)cs2)cc1,6.48,,11.9,30.27717,,562.08,1,7,9,137.2515,94.59,6.4758
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1,6.26,,8.6,21.88098,,576.1,1,7,10,141.5095,94.59,6.2625
CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3OCc3ccccc3)cs2)cc1,5.36,0.0003,,,,492.12,1,6,9,134.8265,85.36,5.3639
CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1,3.21,0.07,,,,520.2,1,11,8,139.0065,145.51,3.21092
CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C3CC3)c2=O)cn1,3.6,0.04,,,,546.22,1,11,9,146.0565,145.51,3.60102
CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C3CC3)c2=O)nc1,3.6,0.03,,,,546.22,1,11,9,146.0565,145.51,3.60102
CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C(F)(F)F)c2=O)nc1,3.45,0.03,,,,590.17,1,12,9,141.2025,154.74,3.4535
CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C(C)C)c2=O)nc1,2.91,0.05,,,,536.2,1,12,9,140.8215,154.74,2.9111
CCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)C(O)C(O)C=C4)nc2c1,2.71,0.128,,,,371.08,2,6,3,97.1724,100.63,2.7095
CCS(=O)(=O)c1ccc2oc(-c3ccc4c(c3)C=CC(O)C4O)nc2c1,2.71,0.363,,,,371.08,2,6,3,97.1724,100.63,2.7095
CCS(=O)(=O)c1cnc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C3CC3)c2=O)nc1,3,0.07,,,,547.21,1,12,9,143.8515,158.4,2.99602
CCS(=O)(=O)N1CC(C(=O)Nc2ccc(Cl)cn2)C(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1,2.5,0.14,,,,547.11,2,7,7,136.5172,130.47,2.4999
CCS(=O)(=O)N1CC(N(C)c2ncnc3[nH]ccc23)C2(CC2)C1,1.21,0.556,,,,335.14,1,5,4,88.7805,82.19,1.2082
CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(C)cc(C)[nH]c3=O)c3ccccc32)CC1,3.81,0.05,,,,512.25,2,5,7,142.8507,104.27,3.80756
CCS(=O)(=O)N1CCC(C(C)n2c(C)c(C(=O)NCc3c(OC)cc(C)[nH]c3=O)c3ccccc32)CC1,3.51,0.08,,,,528.24,2,6,8,144.6657,113.5,3.50774
CCS(=O)(=O)N1CCCc2ccc(NC(=O)c3ccccc3Br)cc21,3.8,0.02,,,,422.03,1,3,4,103.665,66.48,3.8037
CCS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccoc3)n(CC(=O)N(C)C)c2c1,4.12,0.992,,,,485.2,1,6,7,131.087,101.62,4.1167
CCS(=O)(=O)Nc1cc(-c2cn(C)c3c(=O)[nH]ccc23)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1.Cl,4.85,0.0202,,,,588.17,2,7,7,165.1292,114.67,5.2735
CCS(=O)(=O)Nc1cc(F)c(-c2ccc(C#N)n2C)c(F)c1,2.6,0.003,,,,325.07,1,4,4,78.5635,74.89,2.60358
CCS(=O)(=O)Nc1cccc(NC(=O)c2ccccc2Br)c1,3.46,0.07,,,,382,2,3,5,91.6207,75.27,3.463
CCSc1ccc(C2C(C(N)=O)=C(C)Nc3nc(SCc4ccccc4)nn32)cc1,4.46,0.001,,,,437.13,2,7,7,122.5211,85.83,4.4566
Cl.c1ccc2oc(-c3ncc[nH]3)cc2c1,2.82,0.071,,,,220.04,1,2,1,61.0437,41.82,3.2447
Cl.c1coc(CNc2ncnc3ccccc23)c1,2.83,0.871,,,,261.07,1,4,3,72.8207,50.95,3.2567
Cl.Cl.O=C(CN1CCOCC1)Nc1ccc(OC2CCN(C3CCC3)CC2)cc1,2.35,0.7,,,,445.19,1,5,6,119.6887,54.04,3.1966
Cl.Clc1ccc(OCC2CC3CC3N2)cn1,1.86,0.21,,,,260.05,1,3,3,65.4257,34.15,2.286
Cl.NC(=O)Nc1cc(-c2ccccc2)sc1C(=O)NC1CCCNC1,2.39,0.32,,,,380.11,4,4,4,103.567,96.25,2.8093
Cl.NC1CCC=C(c2ccc(F)cc2)C1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,5.11,0.004,,,,546.05,3,6,7,135.1466,97.11,5.5301
Cl.NC1CCc2c(Br)ccc(-c3ccccc3)c2CC1=O,3.5,0.01,,,,365.02,1,2,1,91.8334,43.09,3.923
Cl.NC1Cn2c(nc3cnccc32)CC1c1cc(F)c(F)cc1F,2.52,0.41,,,,354.09,1,4,1,85.5124,56.73,2.9376
Cl.NCc1cc(Oc2cccc(C(=O)N3CC(O)C(F)C3)c2)nc(C(F)(F)F)c1,2.51,0.32,,,,435.1,2,5,4,97.7007,88.68,2.928
Cl.NCc1cc(Oc2cccc(C(=O)Nc3ccccc3)c2)nc(C(F)(F)F)c1,4.6,0.04,,,,423.1,2,4,5,105.2896,77.24,5.0255
Cl.NCC1CC1c1cc(Cl)ccc1OCCF,2.75,0.43,,,,279.06,1,2,5,70.0724,35.25,3.1723
Cl.O=C(O)C1CC(Cc2cccc(F)c2)CN1,1.43,0.73,,,,259.08,2,2,3,64.8855,49.33,1.8527
Cl.O=C(O)C1CC(Oc2cccc(Cl)c2)CN1,1.53,0.07,,,,277.03,2,3,3,67.1595,58.56,1.9557
Cl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(Cc3ccc(F)cc3)CCO4)cc2)cc1,6.43,0.017,,,,567.26,1,4,10,156.4428,59,6.8476
Cl.O=C(O)CCc1ccc(OCc2ccc(CN3CCC4(CC3)CC(Cc3ccccc3)CCO4)cc2)cc1,6.29,0.012,,,,549.26,1,4,10,156.4848,59,6.7085
Cl.OCCCc1cc(-c2cncc(OCC3CCN3)c2)on1,1.4,0.996,,,,325.12,2,6,7,84.2915,80.41,1.824
Clc1c[nH]nc1-c1nc(-c2ccc(Oc3ccc(I)cc3)cc2)no1,5.18,0.095,,,,463.95,1,5,4,101.5587,76.83,5.177
Clc1cc(NCc2ccco2)c2nc[nH]c2n1,2.82,0.871,,,,248.05,2,4,3,64.9334,66.74,2.8164
Clc1cc2[nH]cnc2c(NCc2ccco2)n1,2.82,0.871,,,,248.05,2,4,3,64.9334,66.74,2.8164
Clc1ccc(-c2cc(C3(c4ccccc4)CCN(CCc4ccccc4)CC3)[nH]n2)cc1.O=C(O)C(F)(F)F,6.35,0.03,,,,555.19,2,3,6,145.7665,69.22,6.988
Clc1ccc(-c2cc(CN3CCCCC3)nn2-c2ccc(Cl)cc2)cc1,5.83,0.0011,,,,385.11,0,3,4,108.148,21.06,5.832
Clc1ccc(-c2ccc(-c3nccn3-c3ccc(N4CCNCC4)cc3)o2)cc1,4.86,0.028,,,,404.14,1,5,4,116.7947,46.23,4.8623
Clc1ccc(Cn2c(-c3nn[nH]n3)cc3ccccc32)cc1Cl,,,12.88,32.770584,,343.04,1,4,3,90.6737,59.39,4.1765
Clc1ccc(CN2CCOC(COc3cccc(Cl)n3)C2)cc1,3.67,0.004,,,,352.07,0,4,5,91.211,34.59,3.6682
Clc1ccc(CN2CCOC(COc3ccccc3)C2)cc1,3.62,0.007,,,,317.12,0,3,5,88.406,21.7,3.6198
Clc1ccc(CN2CCOC(COc3ccccc3)C2)cc1Cl,4.27,0.002,,,,351.08,0,3,5,93.416,21.7,4.2732
Clc1ccc(CN2CCOC(CSc3ccccc3)C2)cc1,4.33,0.008,,,,333.1,0,3,5,93.635,12.47,4.3331
Clc1ccc(CNc2ccnc(N3CCC4(CCN(CC5CCCN5)C4)CC3)n2)c(Cl)c1,4.44,0.068,,,,474.21,2,6,6,131.7824,56.32,4.4398
Clc1ccc(CNc2nccc(-c3cnn4ncccc34)n2)cc1,3.45,0.01,,,,336.09,1,6,4,92.7917,68,3.4518
Clc1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1Cl,5.88,0.022,,,,405.98,1,5,4,98.8617,76.83,5.8792
Clc1ccc2c(CN3CCOC(COc4ccccc4)C3)c[nH]c2c1,4.1,0.006,,,,356.13,1,3,5,100.2627,37.49,4.1011
Clc1nc(NCc2ccco2)c2[nH]ccc2n1,2.82,0.871,,,,248.05,2,4,3,64.9334,66.74,2.8164
Clc1nc(NCc2ccco2)c2[nH]cnc2n1,2.21,0.871,,,,249.04,2,5,3,62.7284,79.63,2.2114
Clc1nc(NCc2ccco2)c2cc[nH]c2n1,2.82,0.871,,,,248.05,2,4,3,64.9334,66.74,2.8164
CN(C(=O)C(=O)N1CCCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12,1.99,0.033,,,,451.17,2,6,4,117.997,115.73,1.9897
CN(C(=O)C(=O)N1CCCCC1)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12,2.38,0.022,,,,465.18,2,6,4,122.614,115.73,2.3798
CN(C(=O)C(N)=O)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12,0.85,0.018,,,,397.12,3,6,4,101.3774,138.51,0.8526
CN(C(=O)c1ccccc1Br)c1cccc(NC(=O)C2CCCC2)c1,4.85,0.05,,,,400.08,1,2,4,103.9052,49.41,4.8544
CN(C(=O)c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)C1CC(F)(F)C1,4.18,0.006,,,,414.11,2,6,4,106.8539,86.8,4.1809
CN(C(=O)Cc1ccc(-n2cnnn2)cc1)C1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,3.35,0.076,,,,458.2,0,6,6,115.371,67.15,3.3466
CN(C(=O)CS(C)(=O)=O)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O,0.36,0.3,,,,466.13,2,8,6,112.1878,138.67,0.3559
CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)c(F)c1,4.92,0.876,,,,473.08,3,4,5,123.5211,98.18,4.91907
CN(C)C(=N)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1,4.78,0.881,,,,455.09,3,4,5,123.5631,98.18,4.77997
CN(C)C(=N)c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1,4.13,0.27,,,,421.13,3,4,5,118.5531,98.18,4.12657
CN(C)C(=O)C(=O)N(C)C1CCCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O,0.79,0.19,,,,459.19,2,7,4,115.788,124.84,0.7896
CN(C)C(=O)C(=O)N(C)C1CCCn2c1nc(C(=O)NCc1ccc(F)cc1)c(O)c2=O,0.4,0.37,,,,445.18,2,7,4,111.171,124.84,0.3995
CN(C)C(=O)C(=O)N(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12,1.46,0.068,,,,425.15,2,6,4,110.877,115.73,1.4555
CN(C)C(=O)C(=O)NC(C)(C)c1nc(C(=O)NCc2ccc(F)cc2)c([O-])c(=O)n1C.[Na+],-0.01,0.72,,,,455.16,2,7,5,106.3569,136.46,-3.6335
CN(C)C(=O)C(c1ccc(-c2ccc3ncnn3c2)cc1)C(N)C(=O)N1CCC(F)(F)C1,1.76,0.18,,,,442.19,1,6,5,113.9774,96.83,1.763
CN(C)C(=O)c1cc(CN2CCOc3c(F)cc(F)cc32)c2oc(N3CCOCC3)cc(=O)c2c1,3.01,,7,17.8101,,485.18,0,7,4,126.4365,75.46,3.0086
CN(C)C(=O)c1cc(CN2CCOc3c(F)cccc32)c2oc(N3CCOCC3)cc(=O)c2c1,2.87,0.3,,,,467.19,0,7,4,126.4785,75.46,2.8695
CN(C)C(=O)c1cc(CN2CCOc3ccc(F)cc32)c2oc(N3CCOCC3)cc(=O)c2c1,2.87,,12,30.5316,,467.19,0,7,4,126.4785,75.46,2.8695
CN(C)C(=O)c1cc(F)ccc1CNC(=O)c1nc(C(C)(C)C)n(C)c(=O)c1O,1.55,0.18,,,,404.19,2,6,4,105.4305,104.53,1.5543
CN(C)C(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,2.04,0.1,,,,501.15,2,7,5,127.1573,132.8,2.0363
CN(C)C(=O)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1,2.8,0.3,,,,434.25,2,8,5,125.6529,91.21,2.7964
CN(C)C(=O)c1ccc(-c2ccc3c(c2)CCN(CCN2CCCC2)C3=O)cc1,3.15,0.59,,,,391.23,0,3,5,115.177,43.86,3.1495
CN(C)C(=O)c1ccc2c(c1)c(Oc1c(Cl)cccc1C(F)(F)F)nn2-c1ccc(C(=O)O)cc1,5.89,0.015,,,,503.09,1,5,5,122.5748,84.66,5.89
CN(C)C(=O)Cc1ccccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,1.83,0.06,,,,497.17,2,7,6,131.5798,132.8,1.8261
CN(C)C(=O)CN(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12,1.93,0.167,,,,411.17,2,6,6,110.737,98.66,1.9289
CN(C)C(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,2.66,0.9938,,,,430.09,2,4,4,113.6329,85.51,2.6587
CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)N(C)S(=O)(=O)Cc3ccccc3)cc21,6.05,0.999,,,,571.25,0,5,8,163.0533,79.69,6.0462
CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc21,5.56,0.997,,,,543.22,1,5,7,152.988,88.48,5.5629
CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21,3.98,0.992,,,,510.23,1,5,7,141.967,91.72,3.9804
CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(C(=O)O)cc21,5.14,0.029,,,,404.21,1,3,5,118.8533,62.54,5.1424
CN(C)C(=O)Cn1c(-c2ccccc2)c(C2CCCCC2)c2ccc(-c3noc(=O)[nH]3)cc21,4.79,0.999,,,,444.22,1,5,5,128.0117,84.13,4.7875
CN(C)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)CC(=O)O)cc21,3.18,0.99,,,,515.17,2,7,8,133.0488,138.92,3.1814
CN(C)C(=O)Cn1c(-c2ccoc2)c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)N(C)C)cc21,3.57,0.989,,,,500.21,1,6,7,134.233,104.86,3.5734
CN(C)C(=O)CN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1=O,1.81,0.052,,,,465.18,2,6,6,121.405,115.73,1.8086
CN(C)C(=O)CNCCc1cccc(OCC(F)(F)C(C)(F)F)c1.Cl,2.58,0.51,,,,386.14,1,3,9,90.0207,41.57,2.998
CN(C)C(=O)CNCCc1cccc(OCC(F)(F)C(F)(F)C(C)(F)F)c1.Cl,3.21,0.25,,,,436.14,1,3,10,94.9677,41.57,3.6333
CN(C)C(=O)CNCCc1cccc(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1.Cl,3.75,0.076,,,,490.11,1,3,10,95.3487,41.57,4.1757
CN(C)C(=O)CNCCc1cccc(OCC(F)(F)C(F)(F)C(F)(F)F)c1.Cl,3.12,0.2,,,,440.11,1,3,9,90.4017,41.57,3.5404
CN(C)C(=O)CNCCc1cccc(OCCC(C)(F)F)c1.Cl,2.33,0.62,,,,350.16,1,3,9,89.6907,41.57,2.7528
CN(C)C(=O)CNCCc1cccc(OCCCC(C)(F)F)c1.Cl,2.72,0.49,,,,364.17,1,3,10,94.3077,41.57,3.1429
CN(C)C(=O)CNCCc1cccc(OCCCC(F)(F)CF)c1.Cl,2.67,0.47,,,,382.16,1,3,11,94.6087,41.57,3.0925
CN(C)C(=O)CNCCc1cccc(OCCCC(F)(F)F)c1.Cl,2.63,0.47,,,,368.15,1,3,9,89.7417,41.57,3.05
CN(C)C(=O)CNCCc1cccc(OCCCCC(F)(F)F)c1.Cl,3.02,0.28,,,,382.16,1,3,10,94.3587,41.57,3.4401
CN(C)C(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1,1.95,0.041,,,,371.15,1,7,4,100.2817,88.39,1.95258
CN(C)C(C)(C)c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1,1.75,0.1115,,,,348.16,3,6,5,89.6448,98.58,1.7536
CN(C)C(c1ccccc1)c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1,2.61,0.0055,,,,396.16,3,6,6,104.9038,98.58,2.6079
CN(C)C(c1ccccc1)c1nc(O)c(O)c(C(O)=NCc2ccc(F)cc2)n1,2.61,0.505,,,,396.16,3,6,6,106.6034,102.07,3.1827
CN(C)c1cc(CNCC(C)(C)C)c(O)c2c1CC1CC3C(N(C)C)C(O)=C(C(N)=O)C(=O)C3(O)C(O)=C1C2=O.Cl,1.32,0.79,,,,592.27,6,10,6,156.4108,176.66,1.7441
CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1,4.13,0.002,,,,457.16,2,6,7,131.7729,100.88,4.1288
CN(C)C1CCN(C(=O)Cn2c(-c3cnn(C)c3)c(C3CCCCC3)c3ccc(-c4noc(=O)[nH]4)cc32)CC1,3.99,0.906,,,,531.3,1,8,6,149.3727,105.19,3.9854
CN(C)c1nc(-c2ccccc2)c2ccccc2n1,3.36,0.001,,,,249.13,0,3,2,79.301,29.02,3.3628
CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O,,,4.47,11.373021,,501.2,2,6,8,130.671,98.66,4.0976
CN(C)CC(=O)N(C)C1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1,4.84,0.005,,,,489.26,1,5,5,140.7663,75.01,4.8352
CN(C)Cc1ccc(C(=O)Cn2ccc(OCc3ccc(Br)cn3)cc2=O)cc1,3.53,,66,167.9238,,455.08,0,6,8,115.1345,64.43,3.5293
CN(C)Cc1ccc(C(=O)Cn2ccc(OCc3ccc(Cl)cn3)cc2=O)cc1,3.42,,69,175.5567,,411.13,0,6,8,112.4445,64.43,3.4202
CN(C)Cc1ccc(C(=O)Cn2ccc(OCc3ccccc3)cc2=O)cc1,3.37,,24,61.0632,,376.18,0,5,8,109.6395,51.54,3.3718
CN(C)Cc1ccc(C(=O)Cn2ncc(OCc3ccc(Br)cn3)cc2=O)cc1,2.92,,58,147.5694,,456.08,0,7,8,112.9295,77.32,2.9243
CN(C)Cc1ccc(C(=O)Cn2ncc(OCc3ccccc3)cc2=O)cc1,2.77,,17,43.2531,,377.17,0,6,8,107.4345,64.43,2.7668
CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Br)ncc3n1C)C2,3.6,,5.3,13.48479,,426.11,0,4,3,110.6915,41.37,3.5959
CN(C)Cc1ccc2c(c1)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2,4.09,,40,101.772,,381.16,0,3,3,110.2065,28.48,4.0918
CN(C)Cc1nc2c(sc3ccc(-c4ccc(O)cc4)cc32)c(=O)[nH]1,3.57,0.2,,,,351.1,2,5,3,102.2385,69.22,3.572
CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.Cl,4.25,0.095,,,,564.14,2,9,6,136.6596,120.03,4.675
CN(C)CCC(c1ccccc1)n1cc(NC(=O)c2n[nH]c3c2CCC(C)(C)C3)cn1,3.91,0.07,,,,420.26,2,5,7,122.3259,78.84,3.9145
CN(C)CCc1ccc(-c2nc(N)nc3ccccc23)cc1,2.98,0.041,,,,292.17,1,4,4,91.6444,55.04,2.9831
CN(C)CCC1CCN(c2cc(C(=O)NCC3CCC(CNC(=O)OC(C)(C)C)CC3)c3ccccc3n2)CC1,5.46,0.034,,,,551.38,2,6,9,161.8689,86.8,5.4638
CN(C)CCCNCc1cc(I)cc(C2CCCCC2)c1O,,0.948,,,,416.13,2,3,7,101.5275,35.5,4.0858
CN(C)CCCOc1ccc(-c2cc3c(cc2F)ncc2c3n(C3CCOCC3)c(=O)n2C)cn1,3.77,,6.8,17.30124,,479.23,0,8,7,133.425,74.41,3.7713
CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CC(O)C2)c(=O)n4C)cn1,2.98,,3.5,8.90505,,447.23,1,8,7,128.6548,85.41,2.9765
CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1,3.63,0.29,3.3,8.39619,,461.24,0,8,7,133.467,74.41,3.6322
CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCOCC2)c(=O)n4C)cn1,3.03,,12.8,32.56704,,462.24,0,9,7,131.262,87.3,3.0272
CN(C)CCN(C)C1COc2ccccc2-c2c(C3CCCCC3)c3ccc(C(=O)O)cc3n2C1,5.31,0.027,,,,475.28,1,5,6,140.6263,57.94,5.3086
CN(C)CCN(C)c1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1,3.22,0.33,,,,400.21,1,8,7,119.9077,82.96,3.2232
CN(C)CCN(CC1CCCN(C2Cc3ccccc3C2)C1)C(=O)c1ccc2ccccc2c1.Cl,4.72,0.07,,,,491.27,0,3,7,147.5885,26.79,5.1448
CN(C)CCn1cc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1,3.19,0.066,,,,472.23,1,9,4,132.1522,102.99,3.1901
CN(C)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1,3.49,0.014,,,,435.19,2,6,6,110.724,83.28,3.4914
CN(C)CCN1CCC2Cn3c(c(C4CCCCC4)c4ccc(C(=O)O)cc43)-c3ccccc3C21,5.99,0.085,,,,471.29,1,4,5,141.1343,48.71,5.9924
CN(C)CCNC(=O)C1c2ccccc2CC1NC(=O)c1cc2ccccc2[nH]1,2.28,0.88,,,,390.21,3,3,6,114.0036,77.23,2.284
CN(C)CCNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12,2.91,0.064,,,,475.17,3,7,7,130.4301,117.42,2.9137
CN(C)CCOc1cncc(-c2cccc(-c3cn4cccc(C(N)=O)c4n3)c2)c1,3.1,0.073,,,,401.19,1,6,7,116.4259,85.75,3.1026
CN(C)CCS(=O)(=O)NC(=O)c1ccc2c(C3CCCCC3)c(-c3ccccc3)n(CC(=O)N(C)C)c2c1,4.07,0.981,,,,538.26,1,6,9,151.701,91.72,4.0654
CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,1.58,0.03,,,,537.12,2,8,6,130.0126,149.87,1.5848
CN(C)S(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1,2.59,0.009,,,,411.03,1,4,5,97.8356,83.91,2.5926
CN(C)S(=O)(=O)c1cccc(-n2sc3ccccc3c2=O)c1,2.3,0.435,,,,334.04,0,5,3,88.2948,59.38,2.3025
CN(C)S(=O)(=O)c1cncc(C#Cc2cc(Cl)ccc2OCC(=O)O)c1,1.85,0.033,,,,394.04,1,5,5,95.6726,96.8,1.8485
CN(C)S(=O)(=O)CC(C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.2,,11,27.9873,,566.14,1,4,9,144.1946,94.99,5.2016
CN(C)S(=O)(=O)CC(N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1)C(C)(C)C,5.84,,4.9,12.46707,,582.17,1,4,8,150.9256,94.99,5.8377
CN(C)S(=O)(=O)n1cc(-c2nc(-c3nc(C4(c5ccccc5)CC4)n(C)n3)cnc2N)cn1,1.45,0.078,,,,465.17,1,10,6,122.1232,137.71,1.4522
CN(C)S(=O)(=O)NC(=O)CCc1ccccc1,0.54,0.081,,,,256.09,1,3,5,65.5125,66.48,0.5418
CN(C)S(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12,,,44,111.9492,,428.13,2,4,7,112.0952,106.06,3.09098
CN(c1cccc(C#N)c1)c1nccc(-c2cnn3ncccc23)n1,2.83,0.04,,,,327.12,0,7,3,93.233,83,2.82588
CN(c1ccccc1)c1ccc2c(c1)CCCC2CNc1cnccc1C(=O)O,5.08,0.001,,,,387.19,2,4,6,116.312,65.46,5.0797
CN(c1ccccc1Cl)S(=O)(=O)c1ccc(NC(=O)c2ccncn2)cc1,3.21,0.017,,,,402.06,1,5,5,103.468,92.26,3.2074
CN(c1ccccc1Cl)S(=O)(=O)c1ccc(NC(=O)c2nccs2)cc1,3.87,0.005,,,,407.02,1,5,5,103.55,79.37,3.8739
CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12,3.54,0.06,,,,486.25,2,9,6,141.9774,94.67,3.5376
CN(c1ccnc(Nc2cc(N3CCOCC3)cc(N3CCOCC3)c2)n1)c1cccc2n[nH]cc12,,0.06,,,,486.25,2,9,6,141.9774,94.67,3.5376
CN(c1ncnc2[nH]ccc12)C1CCN(C(=O)CC#N)C1,0.91,0.853,,,,284.14,1,5,3,77.5067,88.91,0.90868
CN(c1ncnc2[nH]ccc12)C1CN(C(=O)CC#N)CC12CC2,1.3,0.702,,,,310.15,1,5,3,84.5567,88.91,1.29878
CN(c1ncnc2[nH]ccc12)C1CN(S(=O)(=O)c2cccc(C#N)c2)CC12CC2,2.12,0.126,,,,408.14,1,6,4,107.6625,105.98,2.11908
CN(CC(C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1)S(=O)(=O)C1CC1,5.73,,16,40.7088,,592.16,1,4,10,151.2926,94.99,5.7342
CN(CC=CCN)CC1OC(n2cnc3c(N)nc(Cl)nc32)C(O)C1O,-0.87,0.61,,,,383.15,4,10,6,96.3604,148.57,-0.8722
CN(CC=CCN)CC1OC(n2cnc3c(N)ncnc32)C(O)C1O,-1.53,0.271,,,,349.19,4,10,6,91.3504,148.57,-1.5256
CN(Cc1ccc(C(F)(F)F)cc1)c1cc(C(=O)Nc2ccccc2)ncn1,4.38,0.0011,,,,386.14,1,4,5,99.9782,58.12,4.3841
CN(Cc1ccc(C(F)(F)F)nc1)c1cc(C(=O)Nc2ccccc2)ncn1,3.78,0.0005,,,,387.13,1,5,5,97.7732,71.01,3.7791
CN(Cc1ccc(C(F)(F)F)nc1)c1cc(C(=O)Nc2nncs2)ncn1,2.63,0.0032,,,,395.08,1,8,5,91.2402,96.79,2.6306
CN(Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1)C(=O)CCN,2.73,0.48,,,,480.17,2,7,6,130.6493,127.67,2.7256
CN(Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1)S(C)(=O)=O,2.81,0.086,,,,487.11,1,7,5,126.8147,118.72,2.8098
CN(Cc1ccc(F)cc1)c1cc(C(=O)Nc2nncs2)ncn1,2.36,0.0001,,,,344.09,1,7,5,88.4012,83.9,2.3559
CN(Cc1cccc(F)c1CNc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)C(C)(C)C,5.2,0.014,,,,498.14,2,6,8,124.2272,74.33,5.2036
CN(Cc1ccccc1)S(=O)(=O)c1ccc(Oc2cccc(Cl)c2C#N)cc1,4.82,0.05,,,,412.06,0,4,6,107.7778,70.4,4.82468
CN(CCC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1)C(=O)c1c[nH]c(=O)o1,3.79,0.005,,,,455.1,1,5,6,111.8502,95.85,3.7856
CN(CCNc1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1)C(=O)OC(C)(C)C,4.5,0.05,,,,472.23,2,9,7,135.4374,118.05,4.5042
CN=C(O)CN1CCC(Oc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)CC1,,0.067,,,,473.16,2,7,7,126.8605,92.1,4.604
CN=c1[nH]c(Cc2ccccc2)nc2c1CCNCC2C,,0.53,,,,282.18,2,3,2,84.3114,53.07,1.7802
CN=c1[nH]oc2c(-c3ccc4c(N5CCOCC5C)nncc4c3)c(C)ccc12,4.01,0.08,,,,389.19,1,6,2,112.9477,79.54,3.43512
CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,2.95,0.048,3.89,9.897327,,299.08,1,3,1,83.0365,48.19,1.8492
Cn1c([N+](=O)[O-])cnc1C(=O)N1CCOCC1,-0.2,0.91,,,,240.09,0,6,2,56.5849,90.5,-0.1993
Cn1c([N+](=O)[O-])cnc1C(=O)NC1CCCCC1,1.39,0.06,,,,252.12,1,5,3,64.2016,90.06,1.3908
Cn1c([N+](=O)[O-])cnc1C(=O)NCc1ccc(F)cc1,1.4,0.05,,,,278.08,1,5,4,67.4326,90.06,1.3974
Cn1c([S+](C)[O-])nc(-c2ccc(F)cc2)c1-c1ccnc(N)c1,2.61,0.5,,,,330.1,1,5,3,88.5778,79.79,2.6078
CN1C(=N)NC2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)cn3)CC2C1=O,2.54,,2,5.0886,,447.13,2,7,3,117.4734,109,2.54395
Cn1c(=O)c(C(=O)NCCO)c(O)c2ncc(Cc3ccc(F)cc3)cc21,1.09,0.01,,,,371.13,3,6,5,97.2738,104.45,1.0911
Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(N3CCN(c4ccc(F)cc4)CC3)nc21,4.77,0.011,,,,483.1,0,6,3,131.061,54.26,4.768
Cn1c(=O)c(-c2cc(C(=O)NC3CC3)ccc2Cl)cc2cnn(-c3c(F)cccc3F)c21,4.22,0.038,,,,454.1,1,5,4,117.1612,68.92,4.215
CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,3.2,0.9996,,,,359.05,2,3,2,95.9959,65.2,3.2003
CN1C(=O)c2c3c(c(O)c(=O)n2C12CCC1CC12CO)C(=O)N(Cc1ccc(F)c(Cl)c1)CC3,2.08,0.02,,,,487.13,2,6,3,119.1486,103.08,2.0757
Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3)c21,4.15,0.06,,,,451.12,2,6,5,121.4919,80.95,4.1525
Cn1c(=O)cc(Nc2cc(C(=O)NC3CC3)ccc2Cl)c2cnn(-c3ccc(F)cc3F)c21,4.29,0.04,,,,469.11,2,6,5,121.4499,80.95,4.2916
CN1C(=O)CCC1C(=O)NCc1cccc(C(F)(F)F)c1Cl,2.6,0.4,,,,334.07,1,2,3,74.0927,49.41,2.5958
CN1C(=O)Cn2c1nc1nc(N3CCCC(N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O,0.56,,0.1,0.25443,,436.18,1,9,3,114.8374,126.07,0.55598
Cn1c(=O)n(-c2ccc(C(C)(C)C#N)cc2)c2c3cc(-c4cn[nH]c4)ccc3ncc21,4.07,0.07,,,,408.17,1,6,3,120.0377,92.29,4.06868
Cn1c(=O)n(C2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)c(F)cc3ncc21,4.7,,4,10.1772,,519.26,0,8,7,145.162,74.41,4.6956
Cn1c(=O)n(C2CCNCC2)c2c3cc(-c4cn[nH]c4)ccc3ncc21,2.2,0.35,,,,348.17,2,6,2,101.2024,80.53,2.2028
Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)c(F)cc3ncc21,4.7,,5.3,13.48479,,519.26,0,8,7,145.162,74.41,4.6956
Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3ccc(C(F)(F)F)s3)cnc21,2.71,0.046,,,,396.09,0,6,3,94.486,60.13,2.7146
Cn1c(=O)n(CC(=O)N2CCC2)c2cc(-c3cccc(C(F)(F)F)c3)cnc21,2.65,0.052,,,,390.13,0,5,3,96.609,60.13,2.6531
CN1C(=O)N(Cc2cc(Cl)ccc2F)C(=O)C12C(=O)N(CC(=O)O)c1ccc(Cl)cc12,2.85,0.02,,,,465.03,1,4,4,108.2378,98.23,2.8532
CN1C(=O)NC2C3NC(=O)c4cc(Cl)c(Br)n4C3CC21O,0.67,0.535,,,,373.98,3,4,0,77.0827,86.6,0.673
CN1C(=O)NC2C3NC(=O)c4ccc(Br)n4C3CC21O,0.02,0.761,,,,340.02,3,4,0,72.0727,86.6,0.0196
Cn1c(=O)oc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNCCCO4)cc3)cc21,1.73,0.13,,,,420.18,2,7,5,115.3654,109.29,1.72788
Cn1c(=O)sc2ccc(-c3ccc(CC(C#N)NC(=O)C4CNCCCO4)cc3)cc21,2.2,0.07,,,,436.16,2,7,5,120.9764,96.15,2.19638
Cn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2C(=O)NCC(F)(F)F)c(O)c1=O,2.14,0.01,,,,458.16,3,6,5,105.8012,113.32,2.1446
Cn1c(C(C)(C)C)nc(C(=O)NCc2ccc(F)cc2C(N)=O)c(O)c1=O,0.95,0.06,,,,376.15,3,6,4,95.9309,127.31,0.9514
Cn1c(C(C)(C)C)nc(C(O)=NCc2ccc(F)cc2C(=N)O)c(O)c1=O,0.95,0.06,,,,376.15,4,6,4,98.5701,131.79,2.31067
Cn1c(Cl)cnc1CNc1ccc2sncc2c1,3.3,10.3,,,,278.04,1,5,3,75.1647,42.74,3.2953
Cn1c(CO)c(-c2ccccc2)c2cc([N+](=O)[O-])ccc21,3.25,0.006,,,,282.1,1,4,3,80.9322,68.3,3.2458
Cn1c(N2CCOCC2)nc2cc(N3CCC(CO)CC3)c(NC(=O)c3cnn4cccnc34)cc21,1.91,0.12,,,,490.24,2,10,5,136.709,113.05,1.9136
Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cc(F)cc(C(F)(F)F)c3)c3c(c21)OCCO3,6.29,0.0129,,,,538.08,2,6,4,125.7519,77.41,6.2908
Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3ccc(C(F)(F)F)cn3)c3c(c21)CC(C)(C)O3,6.49,0.0015,,,,533.12,2,6,4,131.0099,81.07,6.489
Cn1c(Nc2c(F)cccc2Cl)nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)c3c(c21)CC(C)(C)O3,7.09,0.0029,,,,532.13,2,5,4,133.2149,68.18,7.094
Cn1c(NCCc2ccc(-c3ccc(F)cc3)cc2)nc2cc(Cl)ccc2c1=O,5.05,0.001,,,,407.12,1,4,5,116.0237,46.92,5.0476
Cn1c(NCCc2ccc(-c3ccc(F)cc3)cc2)nc2cc(N)ccc2c1=O,3.98,0.002,,,,388.17,2,5,5,115.4261,72.94,3.9764
Cn1c(NCCc2ccc(Oc3ccc(Cl)cc3)cc2)nc2cc(Cl)ccc2c1=O,5.69,0.001,,,,439.09,1,5,6,122.1557,56.15,5.6872
Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)N=C(c1cccc([N+](=O)[O-])c1)N2,2.18,0.005,,,,451.07,1,8,2,93.9681,111.53,2.1844
Cn1c2c(c(=O)n(C)c1=O)C(C(F)(F)F)(C(F)(F)F)NC(c1ccc(Cl)cc1)=N2,2.74,0.007,,,,440.05,1,6,1,91.4967,68.39,2.7388
CN1C2CCC1c1c(sc(NC(=O)Nc3ccc(Cl)cc3)c1C(N)=O)C2.Cl,3.84,0.11,,,,426.07,3,4,3,111.4083,87.46,4.2576
CN1CC(C(=O)NC(CCCCCC(=O)c2ccon2)c2ncc(-c3ccccc3F)[nH]2)C1,3.76,0.085,,,,453.22,2,6,11,119.7709,104.12,3.7561
Cn1cc(C(=O)NC2CCc3cc(-c4noc(C(F)F)n4)ccc32)cn1,2.83,0.057,,,,359.12,1,6,4,86.4272,85.84,2.825
Cn1cc(C(=O)NC2CCc3cc(-c4noc(C5CC5)n4)ccc32)cn1,2.76,0.056,,,,349.15,1,6,4,93.4452,85.84,2.7648
Cn1cc(C(=O)NCC(O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)c(C(F)(F)F)cc1=O,3.35,0.07,,,,521.11,2,6,7,121.577,83.8,3.345
Cn1cc(C(=O)O)c2ccc(N3CCC(OCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)cc21,6.9,0.032,,,,539.14,1,6,7,143.8363,80.73,6.9013
Cn1cc(-c2ccc(C(=O)NC3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)ccc1=O,3.49,0.004,,,,498.1,2,8,4,131.4396,119.28,3.4862
Cn1cc(-c2ccc(C(=O)NC3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)cnc1=O,2.88,0.017,,,,499.09,2,9,4,129.2346,132.17,2.8812
Cn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc21,4.23,0.0025,,,,440.08,1,4,4,102.723,68.17,4.2252
Cn1cc(-c2ccc(C(F)(F)F)cc2)c2cc(F)c(C(=O)NS(C)(=O)=O)cc21,3.69,0.002,,,,414.07,1,4,3,95.625,68.17,3.6926
Cn1cc(-c2ccc(C(F)(F)F)cc2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21,4.09,0.002,,,,422.09,1,4,4,102.765,68.17,4.0861
Cn1cc(-c2ccc(C(F)F)cc2)c2cc(F)c(C(=O)NS(=O)(=O)C3CC3)cc21,4.14,0.003,,,,422.09,1,4,5,102.678,68.17,4.144
Cn1cc(-c2ccc(-c3ccc(C4=NC5(CC5)C(=O)N4CC4CCN(C(=O)C5CC5)C4)cc3)cc2)cn1,4.13,0.059,,,,493.25,0,5,6,141.706,70.8,4.134
Cn1cc(-c2ccc(Cc3cc(C(=O)NC4CCCCC4O)nc4c3ccn4C)cn2)cn1,2.99,0.04,,,,444.23,2,7,5,125.688,97.86,2.9929
Cn1cc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)nc4c3ccn4C)cn2)cn1,2.87,0.04,,,,430.21,1,7,5,121.2662,86.86,2.8684
Cn1cc(-c2ccc(Cn3cc(C(=O)O)c(=O)c4c3CCCC4O)cc2)cn1,2.37,0.179,,,,379.15,2,6,4,103.3051,97.35,2.365
Cn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2-c2ccc(F)cc2)CC1,5.81,0.0008,,,,514.19,1,6,4,129.6304,72.86,5.8073
Cn1cc(-c2ccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)cc2)cn1,4.91,0.003,,,,413.2,0,5,3,119.341,38.88,4.9091
Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)c(C(N)=O)n2)cn1,2.7,,21,53.4303,,489.16,1,7,7,117.3989,112.57,2.702
Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)cn1,3.7,,14,35.6202,,502.18,1,6,7,124.2209,99.68,3.6971
Cn1cc(-c2ccc3c(c2)C(=O)Nc2cccc(n2)-c2nncn2CCCCO3)cn1,3.17,0.0017,,,,415.18,1,8,1,114.5792,99.75,3.1655
Cn1cc(-c2cccc(N3CCc4c(sc5c4CCCC5)C3=O)c2CO)cc(Nc2ccncn2)c1=O,4.22,0.03,,,,513.18,2,8,5,144.698,100.35,4.2214
CN1CC(c2ccccc2)n2nc(C(=O)NCc3ccc(F)cc3)c(O)c2C1=O,2.33,0.989,,,,394.14,2,5,4,103.0035,87.46,2.3328
Cn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,2.22,,11.8,30.02274,,342.13,0,8,3,96.165,87.2,2.2183
CN1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1=O,2.35,0.012,,,,394.14,2,5,4,103.768,95.42,2.3502
CN1CC(c2nc(C(=O)NCc3ccc(F)cc3S(C)(=O)=O)c(O)c3ncccc23)CC1=O,1.75,0.03,,,,472.12,2,7,5,116.8778,129.56,1.7537
Cn1cc(-c2nc3c(-c4ccnc(OC5CC5)c4)cnn3cc2OCCC(C)(C)O)cn1,3.27,0.01,,,,434.21,1,9,8,118.4798,99.59,3.2728
CN1CC(Cn2nc(-c3cnc4[nH]cc(C(=O)NC(C)(C)C)c4n3)c3cc(OC(F)F)ccc32)C1,3.67,0.011,,,,483.22,2,7,6,127.4539,100.96,3.6659
CN1CC(Cn2nc(-c3cnc4[nH]cc(C(O)=NC(C)(C)C)c4n3)c3cc(OC(F)F)ccc32)C1,,0.011,,,,483.22,2,7,6,129.1535,104.45,4.2407
Cn1cc(CNc2cc(OCC3CC3c3ccccn3)nc3ccnn23)cn1,2.65,0.07,,,,375.18,1,8,7,104.1017,82.16,2.6524
CN1CC(F)(F)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C,1.57,0.12,,,,396.14,2,6,4,93.648,87.46,1.5669
Cn1cc(NC(=O)C2CCCCC2C(=O)c2ccc(-c3cc[nH]n3)cc2)c(C(F)(F)F)n1,4.46,0.063,,,,445.17,2,5,5,110.6419,92.67,4.4568
Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(-c2cc(Cl)ccc2Cl)n1,3.27,0.015,,,,401.06,2,7,3,104.0166,103.13,3.2711
Cn1cc(NC(=O)c2cnn3ccc(N)nc23)c(-c2cccc(Cl)c2)n1,2.62,0.011,,,,367.09,2,7,3,99.0066,103.13,2.6177
Cn1cc(NC(=O)c2cnn3cccnc23)c(-c2cccc(Cl)c2)n1,3.04,0.006,,,,352.08,1,6,3,94.5942,77.11,3.0355
Cn1cc(Nc2nccc(N3CC4CCC(C3)N4C(=O)C3CC3(F)F)n2)cn1,1.79,0.61,,,,389.18,1,7,4,97.4457,79.18,1.7885
CN1CC(O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C,0.29,0.28,,,,376.15,3,7,4,94.7078,107.69,0.2925
CN1CC(OCc2ccccc2)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C,2.52,0.05,,,,466.2,2,7,7,123.72,96.69,2.517
Cn1cc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(C(=O)c3cc(C(F)(F)F)ccn3)C2)cn1,4.06,0.005,,,,586.14,0,8,5,137.7893,102.98,4.0621
CN1CC2(CCN(c3ncc(-c4ccc5c(Nc6cnccn6)ccnc5c4)cn3)C2)C1,3.37,0.52,,,,424.21,1,8,4,124.8437,82.96,3.3673
Cn1cc2c(-c3cc(F)c(Cn4c(=O)cnc5ccccc54)c(F)c3)cccc2n1,4.28,0.01,,,,402.13,0,5,3,111.171,52.71,4.2767
Cn1cc2c(-c3cc(F)c(CN4C=CC5=NCCN5C4=O)c(F)c3)cccc2n1,3.68,0.04,,,,393.14,0,4,3,105.153,53.73,3.6819
Cn1cc2c(-c3cc(F)c(CN4Cc5cnn(CC6CCCO6)c5C4=O)c(F)c3)cccc2n1,4.05,0.025,,,,463.18,0,6,5,120.8445,65.18,4.05
Cn1cc2c(-c3cc(F)c(CN4CCc5ncccc5C4=O)c(F)c3)cccc2n1,4.11,0.01,,,,404.14,0,4,3,108.7475,51.02,4.112
Cn1cc2c(-c3cc(F)c(Cn4cnc5ccccc5c4=O)c(F)c3)cccc2n1,4.28,0.01,,,,402.13,0,5,3,111.171,52.71,4.2767
Cn1cc2c(-c3cc(F)c(Cn4cnc5cnccc5c4=O)c(F)c3)cccc2n1,3.67,0.01,,,,403.12,0,6,3,108.966,65.6,3.6717
Cn1cc2cc(-c3cc(F)c(Cn4c(=O)cnc5ncccc54)c(F)c3)ccc2n1,3.67,0.04,,,,403.12,0,6,3,108.966,65.6,3.6717
Cn1cc2cc(-c3cc(F)c(CN4CCn5nccc5C4=O)c(F)c3)ccc2n1,3.37,0.05,,,,393.14,0,5,3,103.0335,55.95,3.371
Cn1cc2cc(-c3ccc(CN4Cc5ncsc5C4=O)c(F)c3)ccc2n1,3.99,0.05,,,,378.1,0,5,3,101.7995,51.02,3.9919
CN1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1,4.37,0.13,,,,409.17,0,6,3,111.402,56.07,4.3663
CN1Cc2cccc(Oc3ncccc3N=C(O)Nc3ccc(OC(F)(F)F)cc3)c2C1C(C)(C)C,,0.003,,,,500.2,2,5,5,130.8875,79.21,6.9627
CN1Cc2cccc(Oc3ncccc3NC(=O)Nc3ccc(OC(F)(F)F)cc3)c2C1C(C)(C)C,6.95,0.003,,,,500.2,2,5,5,130.1824,75.72,6.9491
CN1CCC(=C2c3ccccc3CCn3c(C(=O)O)cnc32)CC1,2.66,0.37,,,,323.16,1,4,1,92.0853,58.36,2.6649
CN1CCC(=C2c3ccccc3CCn3c(C=O)cnc32)CC1,2.78,0.61,,,,307.17,0,4,1,90.5135,38.13,2.7792
CN1CCC(c2c(O)cc(O)c3c(=O)cc(C=Cc4c(Cl)cccc4Cl)oc23)C(O)C1,4.46,0.033,,,,461.08,3,6,3,122.0654,94.14,4.4614
Cn1ccc(C2CC(C(F)(F)F)CCN2C2CCOc3cc(S(=O)(=O)Nc4ccncn4)c(F)cc32)n1,3.99,0.051,,,,540.16,1,8,5,123.5275,102.24,3.9892
Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CCCCC4O)nc4c3ccn4C)cn2)n1,2.99,0.12,,,,444.23,2,7,5,125.688,97.86,2.9929
Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4)nc4c3ccn4C)cc2)n1,3.47,0.02,,,,429.22,1,6,5,123.4712,73.97,3.4734
Cn1ccc(-c2ccc(Cc3cc(C(=O)NC4CCOCC4O)nc4c3ccn4C)cc2)n1,2.44,0.02,,,,445.21,2,7,5,124.861,94.2,2.4442
CN1CCC(c2ccc3nc(Nc4ccc(C(F)(F)F)cn4)[nH]c3c2)CC1,4.53,0.134,4.7,11.95821,,375.17,2,4,3,98.0874,56.84,4.5295
CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cncnc4)cc23)CC1,5.04,0.096,,,,386.19,0,4,3,113.731,33.95,5.0358
CN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncn(C)n4)cc23)CC1,4.37,0.17,,,,389.2,0,5,3,112.702,38.88,4.3743
CN1CCC(c2nnc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3NC(CO)c3ccccc3)o2)CC1,4.63,0.057,,,,555.26,3,11,8,152.8537,138.53,4.6304
CN1CCC(c2noc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3NC(CO)c3ccccc3)n2)CC1,4.63,0.02,,,,555.26,3,11,8,152.8537,138.53,4.6304
Cn1ccc(CCC[N+]23CCC(CC2)C(OC(=O)C2(C4=CC=CC4)CCCCCC2)C3)n1,4.73,0.06,,,,438.31,0,4,7,125.8364,44.12,4.7318
CN1CCC(N=C(O)Nc2ccc(C#N)cc2)CC1c1nc2ccccc2[nH]1,3.39,0.091,,,,374.19,3,4,3,109.3302,100.33,3.59598
CN1CCC(NC(=O)c2ccc(Oc3ccc(C#CC4(O)CN5CCC4CC5)cc3)cc2)CC1,3.11,0.41,,,,459.25,2,5,4,131.935,65.04,3.1111
CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)C1,4.47,0.00021,,,,477.01,3,5,4,115.308,98.74,4.4742
CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)CC1,4.86,0.001,,,,491.02,3,5,4,119.925,98.74,4.8643
CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1,4.35,0.0013,,,,475.05,3,5,4,114.873,98.74,4.35
CN1CCC2(CC1)CN=C(O)c1cc(-c3ccnc(N=C(O)c4ccc5ccccc5c4)c3)[nH]c12,,0.005,,,,465.22,3,4,3,139.2393,97.1,5.1478
CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4ccc5ccccc5c4)c3)[nH]c12,4.19,0.005,,,,465.22,3,4,3,136.6671,90.12,4.189
CN1CCC2(CC1)CNC(=O)c1cc(-c3ccnc(NC(=O)c4cccc(OC(F)(F)F)c4)c3)[nH]c12,3.93,0.027,,,,499.18,3,5,4,125.8441,99.35,3.9344
CN1CCC2(CCN(c3ncc(-c4ccc5c(Nc6cnccn6)ccnc5c4)cn3)C2)C1,3.76,0.3,,,,438.23,1,8,4,129.4607,82.96,3.7574
Cn1ccc2c(Cc3ccc(-c4nccs4)cc3)cc(C(=O)NC3CCOCC3O)nc21,3.17,0.02,,,,448.16,2,7,5,123.767,89.27,3.1672
CN1CCc2c(cccc2C(=O)NCC2(N3CCN(c4ccccc4)CC3)CCCCC2)C1,3.93,0.165,,,,446.3,1,4,5,134.8572,38.82,3.9294
CN1CCc2cc(-c3cnc4[nH]cc(C(=O)c5ccccc5Cl)c4c3)ccc2C1,5.1,0.035,,,,401.13,1,3,3,116.4522,48.99,5.1022
CN1CCc2ccc(-c3cnc4[nH]cc(C(=O)c5ccccc5Cl)c4c3)cc2C1,5.1,0.034,,,,401.13,1,3,3,116.4522,48.99,5.1022
CN1CCCC(CN(C)C(=O)Cn2c(-c3ccccc3)c(C3CCCCC3)c3ccc(-c4noc(=O)[nH]4)cc32)C1,5.5,0.979,,,,541.31,1,6,7,157.1757,87.37,5.4995
CN1CCCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C,1.32,0.48,,,,360.16,2,6,4,93.318,87.46,1.3217
CN1CCCC1c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1,1.72,0.03,,,,346.14,3,6,4,87.5368,98.58,1.7236
CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(CCO)c1cc(F)cc(F)c13)[nH]c2=O,1.31,0.022,,,,445.19,2,6,3,115.3705,92.77,1.3076
CN1CCCc2c1nc(N1CCC3(CC1)CN(CCO)c1cc(F)cc(F)c13)[nH]c2=O,1.78,0.005,,,,431.21,2,6,3,115.2305,75.7,1.781
CN1CCCCC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)[nH]1,1.88,0.08,,,,374.18,3,5,4,97.9257,98.32,1.8755
CN1CCCCC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C,1.89,0.38,,,,388.19,2,6,4,102.546,87.46,1.8859
CN1CCCCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C,1.71,0.453333333,,,,374.18,2,6,4,97.935,87.46,1.7118
CN1CCCCC1c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1,2.11,0.052,,,,360.16,3,6,4,92.1538,98.58,2.1137
CN1CCCN(c2ncc(-c3ccc4c(=Nc5cnccn5)ccn(C)c4c3)cn2)CC1,2.8,0.85,,,,426.23,0,8,3,125.527,75.33,2.7996
CN1CCCN(c2ncc(-c3ccc4c(N(C)c5cnccn5)ccnc4c3)cn2)CC1,3.39,0.33,,,,426.23,0,8,4,127.191,74.17,3.3916
CN1CCCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1,3.37,0.25,,,,412.21,1,8,4,122.4107,82.96,3.3673
CN1CCN(C(=O)c2cc(F)ccc2CNC(=O)c2nc(C(C)(C)C)n(C)c(=O)c2O)CC1,1.24,0.34,,,,459.23,2,7,4,120.8135,107.77,1.2401
CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4c3)cc2)CC1,3.93,0.003,,,,421.19,0,5,3,124.1795,64.64,3.92758
CN1CCN(C(=O)c2ccc(-c3ccc4ncc(-c5ccc(C#N)cc5)n4n3)cc2)CC1,3.32,0.001,,,,422.19,0,6,3,121.9745,77.53,3.32258
CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1,3.32,0.016,,,,422.19,0,6,3,121.9745,77.53,3.32258
CN1CCN(C(=O)c2cnccn2)C(C)(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)C1,0.64,0.18,,,,481.19,3,8,5,122.0102,144.41,0.6376
CN1CCN(C(=O)c2cnccn2)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)[nH]2)C1,0.46,0.1,,,,467.17,3,8,5,117.3992,144.41,0.4635
CN1CCN(C(=O)CC(NC(=O)C=Cc2cc(Cl)ccc2-n2cnnn2)c2nc(-c3ccc4[nH]c(=O)cc(O)c4c3)c(Cl)[nH]2)CC1,2.94,0.08,,,,662.17,4,10,8,171.6009,178.02,2.9411
CN1CCN(C(=O)Nc2cccc(-c3ccc4c(c3)sc3c(N)ncnc34)c2)CC1,3.87,0.037,,,,418.16,2,6,2,122.8581,87.38,3.873
CN1CCN(C)C(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)C1,0.47,0.28,,,,389.19,2,7,4,101.581,90.7,0.4733
CN1CCN(c2cc(-c3ccc(C#N)cc3)[nH]c(=N)n2)CC1,1.35,0.65,,,,294.16,2,5,2,84.3034,82.8,1.17965
CN1CCN(c2cc(-c3ccccc3)[nH]c(=N)n2)CC1,1.48,0.51,,,,269.16,2,4,2,79.5884,59.01,1.30797
CN1CCN(c2cc(Cl)c3nc(Nc4ccc(Br)cn4)[nH]c3c2)CC1,3.87,0.301,9,22.8987,,420.05,2,5,3,106.0334,60.08,3.8692
CN1CCN(c2cc(F)c3c(c2)N(C)C(=O)C32CCN(c3nc4c(c(=O)[nH]3)CCCN4C)CC2)CC1,1.56,0.004,,,,495.28,1,7,2,139.0937,79.02,1.5578
CN1CCN(c2cc3c(=Nc4ccc(F)cc4F)c(C(=N)O)c[nH]c3cc2F)CC1,3.25,0.24,,,,415.16,3,4,3,109.0052,78.71,3.45277
CN1CCN(c2cc3c(=Nc4cccc(Cl)c4Cl)c(C(=N)O)c[nH]c3cc2F)CC1,4.28,0.044,,,,447.1,3,4,3,119.1092,78.71,4.48137
CN1CCN(c2ccc(C3CC(c4ccc([N+](=O)[O-])o4)=NO3)cc2)C(=O)C1,2.33,0.426,,,,370.13,0,7,4,96.6344,101.42,2.3319
CN1CCN(c2ccc(C3CC(c4ccc([N+](=O)[O-])o4)=NO3)cc2F)C(=O)C1,2.47,0.391,,,,388.12,0,7,4,96.5924,101.42,2.471
CN1CCN(c2ccc(C3CC(c4ccc([N+](=O)[O-])o4)=NO3)cn2)C(=O)C1,1.73,0.511,,,,371.12,0,8,4,94.4294,114.31,1.7269
CN1CCN(c2ccc(-c3ccc4c(c3)CCNC4)cc2C(F)(F)F)CC1,3.77,0.11,,,,375.19,1,3,2,102.0007,18.51,3.7699
CN1CCN(c2ccc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cc2)CC1,4.19,0.09,,,,396.21,1,6,4,122.2037,57.18,4.1872
CN1CCN(c2ccc(NC(=O)c3cc(N(C)Cc4ccc(C(F)(F)F)cc4)ncn3)cc2)CC1,4.14,0.0014,,,,484.22,1,6,6,129.6882,64.6,4.1359
CN1CCN(c2ccc(Nc3ccc4c(Nc5cnccn5)ccnc4c3)cc2)CC1,4.26,0.29,,,,411.22,2,7,5,126.4924,69.21,4.2638
CN1CCN(c2ccc(S(=O)(=O)NCc3ccc(C(=O)Nc4cccnc4)cc3)cc2)CC1,2.56,0.148,,,,465.18,2,6,7,128.8097,94.64,2.5642
CN1CCN(c2ccc3[nH]cc(C(=N)O)c(=Nc4ccc(Cl)c(Cl)c4)c3c2)CC1,4.14,0.058,,,,429.11,3,4,3,119.1512,78.71,4.34227
CN1CCN(c2ccc3[nH]cc(C(=N)O)c(=Nc4ccc(Cl)cc4Cl)c3c2)CC1,,0.018,,,,429.11,3,4,3,119.1512,78.71,4.34227
CN1CCN(c2ccc3[nH]cc(C(=N)O)c(=Nc4ccc(F)cc4F)c3c2)CC1,3.11,0.26,,,,397.17,3,4,3,109.0472,78.71,3.31367
CN1CCN(c2ccc3[nH]cc(C(=N)O)c(=Nc4cccc(Cl)c4Cl)c3c2)CC1,,0.046,,,,429.11,3,4,3,119.1512,78.71,4.34227
CN1CCN(c2ccc3nc(N)n(CC(O)c4ccc(C(F)(F)F)cc4Cl)c3n2)CC1,3.17,0.234,,,,454.15,2,7,4,113.0642,83.44,3.1711
CN1CCN(c2ccc3nc(Nc4ccc(Br)cn4)[nH]c3c2)CC1,3.22,0.115,13.7,34.85691,,386.09,2,5,3,101.0234,60.08,3.2158
CN1CCN(C2CCN(C(=O)C(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)Cc3cc(Cl)c(N)c(C(F)(F)F)c3)CC2)CC1,4.81,0.1,,,,717.34,2,6,7,186.8221,105.46,4.8094
CN1CCN(c2nc(=N)[nH]c3c2CCc2ccccc2-3)CC1,1.58,0.22,,,,295.18,2,4,1,86.9964,59.01,1.40657
CN1CCN(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c3ncccc23)CC1,2.16,0.021,,,,395.18,2,6,4,108.483,81.59,2.1563
CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1,,,7.59,19.311237,,522.21,2,11,4,153.3168,127.9,3.6157
CN1CCN(c2ncc(-c3ccc4c(NC5CCCCC5)ccnc4c3)cn2)CC1,4.19,0.15,,,,402.25,1,6,4,122.9747,57.18,4.1882
CN1CCN(c2ncc(-c3ccc4c(NC5CCCCC5O)ccnc4c3)cn2)CC1,3.16,0.37,,,,418.25,2,7,4,124.3645,77.41,3.159
CN1CCN(c2ncc(-c3ccc4c(NC5CCOCC5)ccnc4c3)cn2)CC1,3.03,0.5,,,,404.23,1,7,4,119.9427,66.41,3.0345
CN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1,2.98,0.13,,,,398.2,1,8,4,117.7937,82.96,2.9772
CN1CCN(c2ncc(-c3ccc4c(NCC5CCOCC5)ccnc4c3)cn2)CC1,3.28,0.53,,,,418.25,1,7,5,124.5117,66.41,3.2821
CN1CCN(c2ncc(-c3ccc4c(NCCN5CCCC5)ccnc4c3)cn2)CC1,2.95,,,,,417.26,1,7,6,126.6427,60.42,2.9513
CN1CCN(c2ncc(Nc3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1,3.05,0.12,,,,413.21,2,9,5,122.0824,94.99,3.0538
CN1CCN(CC(=O)Nc2ccc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)c3sc4ccccc4c23)CC1,4.85,0.036,,,,568.21,1,8,5,166.4077,78.26,4.8504
CN1CCN(CC(NC(=O)CC2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1,3.8,0.03,,,,511.27,2,5,7,143.3079,69.61,3.7956
CN1CCN(Cc2ccc(NC(=O)CNc3ccc(-c4ccc(NC(=O)C5CC5)nc4)cc3F)cc2C(F)(F)F)CC1,5.05,0.0022,,,,584.25,3,6,9,152.3221,89.6,5.053
CN1CCN(Cc2ccc3nc(Nc4ccc(C(F)(F)F)cn4)[nH]c3c2)CC1,3.47,0.275,7.5,19.08225,,390.18,2,5,4,101.3894,60.08,3.4677
CN1CCN(CCCC(=O)c2ccc(-c3ccc(N4CC(Cn5ccnn5)OC4=O)cc3F)cn2)CC1,2.71,0.5,,,,507.24,0,9,9,134.7695,96.69,2.7149
CN1CCN(CCN(C)C2COc3ccccc3-c3c(C4CCCCC4)c4ccc(C(=O)O)cc4n3C2)CC1,4.99,0.011,,,,530.33,1,6,6,156.0093,61.18,4.9944
CN1CCN(Nc2ncc(Nc3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1,2.88,0.49,,,,428.22,3,10,6,125.0651,107.02,2.8763
CN1CCN(S(=O)(=O)CC(N2C(=O)C(C)(CC(=O)O)CC(c3cccc(Cl)c3)C2c2ccc(Cl)cc2)C(C)(C)C)CC1,5.52,,34,86.5062,,637.21,1,5,8,166.3086,98.23,5.5235
CN1CCN(S(=O)(=O)N(C)C)CC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C,-0.18,0.19,,,,496.19,2,8,6,122.8748,128.08,-0.176
CN1CCN(S(=O)(=O)N(C)C)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C,-0.35,0.2,,,,482.17,2,8,6,118.2638,128.08,-0.3501
CN1CCN(S(C)(=O)=O)CC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C,-0.02,0.04,,,,467.16,2,8,5,115.1118,124.84,-0.0228
CN1CCN(S(C)(=O)=O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C,-0.2,0.31,,,,453.15,2,8,5,110.5008,124.84,-0.1969
CN1CCN=C1c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1,3.93,0.18,,,,433.13,2,5,5,122.0714,86.69,3.9316
CN1CCN=C1c1ccc(CCNC(=O)CC2C(=O)Nc3ccc(Cl)cc3N2S(=O)(=O)c2ccc3ccccc3c2)cc1,4.45,0.083,,,,615.17,2,6,8,169.2892,111.18,4.4502
CN1CCNC(=O)COc2ccc(Cl)cc2C(=O)N2CCCCC2c2cc3nc(C4CC(O)C4)cc1n3n2,2.93,0.093,,,,538.21,2,8,1,141.824,112.3,2.9332
CN1CCNC(=O)COc2ccc(F)cc2C(=O)N2CCCCC2c2cc3nc(N4CCC4)cc1n3n2,2.39,0.13,,,,507.24,1,8,1,135.6202,95.31,2.3907
Cn1ccnc1C1(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)NC(=O)NC1=O,1.65,0.245,,,,421.1,3,6,4,95.1096,118.26,1.6498
CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C,0.56,0.305,,,,376.15,2,7,4,94.903,96.69,0.5581
CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.Cl,0.56,0.225,,,,412.13,2,7,4,102.151,96.69,0.9799
CN1CCOCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C.O=C(O)C(F)(F)F,0.56,0.3,,,,490.15,3,8,4,108.5938,133.99,1.1914
CN1CCSCC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C,1.27,0.17,,,,392.13,2,7,4,101.409,87.46,1.2747
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)c(F)c4)CC3)c(C(N)=O)c2)c1,3.84,,13,33.0759,,520.17,1,6,7,124.1789,99.68,3.8362
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c(C(N)=O)c2)c1,3.94,,11,27.9873,,538.16,1,6,7,124.5509,99.68,3.9423
Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)c1,3.7,,8,20.3544,,502.18,1,6,7,124.2209,99.68,3.6971
Cn1cnc(-c2cnc(N)c(OC3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1,3.43,,9.1,23.15313,,497.15,1,7,6,113.6234,95.5,3.4305
Cn1cnc(-c2cnc(N)c(OC3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3F)c2)c1,3.13,,17,43.2531,,479.16,1,7,6,113.5724,95.5,3.1333
Cn1cnc(-c2cnc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3)c(C(N)=O)c2)c1,3.09,,13,33.0759,,503.18,1,7,7,122.0159,112.57,3.0921
Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CN=C(O)c2c(Cl)cccc2Cl)CC2CC2)c1,,0.08,,,,482.09,1,5,7,119.2156,87.79,3.7685
Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CN=C(O)c2cc(Cl)cc(Cl)c2)CC2CC2)c1,,0.02,,,,482.09,1,5,7,119.2156,87.79,3.7685
Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CN=C(O)c2ccc(Cl)c(Cl)c2)CC2CC2)c1,,0.02,,,,482.09,1,5,7,119.2156,87.79,3.7685
Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CN=C(O)c2ccc(Cl)cc2Cl)c2ccccn2)c1,2.74,0.14,,,,505.07,1,6,6,125.3566,100.68,3.315
Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CN=C(O)c2ccc(Cl)cc2Cl)CC2CC2)c1,,0.05,,,,482.09,1,5,7,119.2156,87.79,3.7685
Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CN=C(O)c2cccc(C(F)(F)F)c2)CC2CC2)c1,2.91,0.04,,,,482.16,1,5,7,114.1976,87.79,3.4805
Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CN=C(O)c2ccccc2C(F)(F)F)CC2CC2)c1,,0.07,,,,482.16,1,5,7,114.1976,87.79,3.4805
Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2c(Cl)cccc2Cl)CC2CC2)c1,3.19,0.08,,,,482.09,1,5,7,117.516,84.3,3.1937
Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2cc(Cl)cc(Cl)c2)CC2CC2)c1,3.19,0.02,,,,482.09,1,5,7,117.516,84.3,3.1937
Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccc(Cl)c(Cl)c2)CC2CC2)c1,3.19,0.02,,,,482.09,1,5,7,117.516,84.3,3.1937
Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccc(Cl)cc2Cl)c2ccccn2)c1,2.74,0.14,,,,505.07,1,6,6,123.657,97.19,2.7402
Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2cccc(C(F)(F)F)c2)CC2CC2)c1,2.91,0.04,,,,482.16,1,5,7,112.498,84.3,2.9057
Cn1cnc(S(=O)(=O)N2CC3C(C2)C3(CNC(=O)c2ccccc2C(F)(F)F)c2ccccn2)c1,2.45,0.076,,,,505.14,1,6,6,118.639,97.19,2.4522
Cn1cnc2c(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)ccc21,,,3.31,8.421633,,353.19,1,3,3,111.3024,43.84,5.2452
Cn1cnc2ccc(-c3cc(F)c(Cn4cnc5cnccc5c4=O)c(F)c3)cc21,3.67,0.06,,,,403.12,0,6,3,108.966,65.6,3.6717
Cn1cnc2ncn(Cc3nc(C4C5CN(c6cccc(Cl)c6)CC54)no3)c(=O)c21,2.06,0.016,,,,423.12,0,9,4,109.555,94.87,2.0645
Cn1cnc2ncn(Cc3nc(C4COC(c5ccc(Cl)cc5)C4)no3)c(=O)c21,2.46,0.141,,,,412.11,0,9,4,103.672,100.86,2.4599
Cn1cnc2ncn(Cc3nn(C4CC(c5ccc(Cl)cc5)C4)c(=O)o3)c(=O)c21,2.1,0.06,,,,412.11,0,9,4,105.098,100.74,2.1001
Cn1cnc2ncn(Cc3nn(CC(F)c4ccc(Cl)cc4)c(=O)o3)c(=O)c21,1.69,0.3,,,,404.08,0,9,5,97.935,100.74,1.6922
Cn1cncc1-c1cc(F)ccc1CN1CCP(=O)(O)C(CCCCN)(C(=O)O)C1,2.26,0.95,,,,438.18,3,6,8,111.8435,121.68,2.2646
Cn1nc(C(C)(C)C)cc1NC(=O)C(C)(C)S(=O)(=O)c1ccc(Cl)cc1,3.56,0.064,,,,397.12,1,5,4,103.2545,81.06,3.562
Cn1nc(C2CC2)c2ccc(Nc3n[nH]c4cccnc34)cc21,3.47,0.022,,,,304.14,2,5,3,89.8604,71.42,3.4656
Cn1nc(C2CC2)c2ccc(Nc3n[nH]c4ncccc34)cc21,3.47,0.03,,,,304.14,2,5,3,89.8604,71.42,3.4656
Cn1nc(C2CC2)c2ccc(Nc3n[nH]c4nccnc34)cc21,2.86,0.03,,,,305.14,2,6,3,87.6554,84.31,2.8606
Cn1nc(-c2ccc(F)cc2)cc1C1(c2ccccn2)CCN(CCc2ccccc2)CC1.O=C(O)C(F)(F)F,5.25,0.01,,,,554.23,1,5,6,143.1298,71.25,5.8791
Cn1nc(-c2cccc3ccccc23)cc1C(=O)N1CCC(CO)CC1,3.08,0.023,,,,349.18,1,4,3,101.8633,58.36,3.0848
Cn1nc(-c2ccncc2)cc1NC(=O)C(Cc1ccccc1)NCC(=O)O,1.71,0.16,,,,379.16,3,6,8,104.6412,109.14,1.7061
Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)c(F)c3)n2)nc1C1(c2ccccc2)CC1,2.84,0.2,,,,429.17,2,7,5,116.8093,125.6,2.8392
Cn1nc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)n2)nc1C1(c2ccccc2)CC1,2.7,0.22,,,,411.18,2,7,5,116.8513,125.6,2.7001
Cn1nc(-c2cnc(N)c(-c3cn[nH]c3)n2)nc1C1(c2ccccc2)CC1,2.32,0.39,,,,358.17,2,7,4,100.4791,111.19,2.3243
Cn1nc(-c2cnc(N)c(-c3nnc(C(C)(C)C)o3)n2)nc1C1(c2ccccc2)CC1,3.28,0.031,,,,416.21,1,9,4,114.8894,121.43,3.2817
Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2cc(OC(F)F)ccc21,3.64,0.001,,,,414.16,2,6,4,107.4479,97.72,3.6413
Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2ccc(Cl)cc21,3.69,0.003,,,,382.13,2,5,2,105.8259,88.49,3.6933
Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)C)c3n2)c2ccc(F)cc21,3.18,0.0014,,,,366.16,2,5,2,100.7739,88.49,3.179
Cn1nc(-c2cnc3[nH]cc(C(=O)NC(C)(C)CO)c3n2)c2ccc(Cl)cc21,2.67,0.003,,,,398.13,3,6,4,107.2377,108.72,2.6657
Cn1nc(-c2cnc3[nH]cc(C(=O)NC4(C)CC(N)C4)c3n2)c2ccc(F)cc21,2.26,0.08,,,,393.17,3,6,3,106.6353,114.51,2.2603
Cn1ncc(C(=O)N2C3CCC2CC(Nc2cc(=O)n(C)c4ncccc24)C3)c1Cl,2.57,0.01,,,,426.16,1,7,3,114.8262,85.05,2.5681
Cn1ncc(C(=O)N2C3CCC2CC(Nc2n[nH]c4ccc(F)cc24)C3)c1Cl,3.34,0.08,,,,402.14,2,5,3,103.8939,78.84,3.3366
Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4cc(F)c(F)cc34)CC2)c1Cl,2.91,0.4,,,,421.11,2,5,3,105.2509,83.02,2.9099
Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4ccc(F)cc34)CC2)c1Cl,2.77,0.4,,,,403.12,2,5,3,105.2929,83.02,2.7708
Cn1ncc(C(=O)N2CCC(Nc3cc(=O)[nH]c4ccccc34)CC2)c1Cl,2.63,0.3,,,,385.13,2,5,3,105.3349,83.02,2.6317
Cn1ncc(C(=O)N2CCC(Nc3cc(=O)n(C)c4ccccc34)CC2)c1Cl,2.64,0.03,,,,399.15,1,6,3,109.9552,72.16,2.6421
Cn1ncc(C(=O)NC(Cc2ccc(OC(F)(F)F)c(Cl)c2)C(=O)NC2(C#N)CC2)n1,1.88,0.2264,,,,456.09,2,7,7,99.8169,121.93,1.88058
Cn1ncc(NC(=O)C2CC3CC3CC2C(=O)c2ccc(-c3cc[nH]n3)cc2)c1C(F)(F)F,4.31,0.066,,,,457.17,2,5,5,113.0049,92.67,4.3127
Cn1ncc(NC(=O)C2CCCCC2C(=O)c2ccc(-c3cc[nH]n3)cc2)c1C(F)(F)F,4.46,0.075,,,,445.17,2,5,5,110.6419,92.67,4.4568
Cn1ncc2cc(CN3CCOC(COc4ccccc4)C3)ccc21,2.85,0.039,,,,337.18,0,5,5,97.668,39.52,2.8531
Cn1ncc2cc(Nc3n[nH]c4cccnc34)ccc21,2.59,0.118,,,,264.11,2,5,2,77.8854,71.42,2.5882
Cn1ncc2ccc(Nc3n[nH]c4cccnc34)cc21,2.59,0.093,,,,264.11,2,5,2,77.8854,71.42,2.5882
Cn1nccc1-c1cc(C(F)(F)F)ccc1C1CCc2cc(S(=O)(=O)Nc3ncccn3)ccc21,4.77,0.003,,,,499.13,1,6,5,123.0925,89.77,4.7748
Cn1nccc1-c1cc(C(F)(F)F)ccc1C1CCOc2cc(S(=O)(=O)Nc3ncccn3)ccc21,4.61,0.046,,,,515.12,1,7,5,124.8835,99,4.6111
Cn1nccc1C1CC(C(F)(F)F)CCN1C1CCOc2cc(S(=O)(=O)Nc3ccncn3)c(F)cc21,3.99,0.016,,,,540.16,1,8,5,123.5275,102.24,3.9892
Cn1nccc1C1CCCCC1Oc1cc(F)c(S(=O)(=O)Nc2ccncn2)cc1Cl,3.91,0.009,,,,465.1,1,7,6,113.0835,99,3.9086
Cn1nccc1-c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12,3.65,0.00096,,,,341.14,2,6,3,101.1164,84.31,3.6502
Cn1nccc1CCOc1ccc(C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1,3.88,0.0016,12,30.5316,,471.2,0,8,6,118.821,73.37,3.8821
Cn1nccc1Nc1nccc(-c2ccn(C(CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1,3.16,0.08,,,,440.12,2,8,6,114.8535,97.86,3.1566
Cn1ncn(-c2ccc(C(=O)NC3CCN(c4ncc(Cl)c5c(N)noc45)C3)c(Cl)c2)c1=O,2,0.016,,,,488.09,2,10,4,123.1256,137.1,2.0049
Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C3CCC(F)(F)CC3)c(F)c2)n1,4.35,0.013,,,,513.13,2,7,5,115.4552,109.06,4.3494
Cn1nnc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)c(N)c21,1.87,0.084,,,,391.07,2,7,3,100.6456,101.96,1.8709
Cn1nnc2ccc(C(=O)NC3CN(c4cc(Cl)ncc4Cl)C3)cc21,2.29,0.132,,,,376.06,1,6,3,96.2332,75.94,2.2887
Cn1nnc2ccc3c(NC4CN(c5cc(Cl)ncc5Cl)C4)ncnc3c21,2.91,0.021,,,,400.07,1,8,3,105.4857,84.65,2.914
Cn1sc(=O)c2cc(S(N)(=O)=O)ccc21,,,27.54,70.070022,,244,1,5,1,58.4392,82.16,0.2474
CNC(=O)C(=O)N(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c2ncccc12,1.11,0.017,,,,411.13,3,6,4,106.2497,124.52,1.1133
CNC(=O)C(=O)NCCCCC=CCCCCCCCCCC(=O)O,3.17,0.0009,,,,354.25,3,3,15,99.2562,95.5,3.1706
CNC(=O)C(=O)NCCCCC=CCCCCCCCCCc1nnn[nH]1,2.45,0.0003,,,,378.27,3,5,15,104.8851,112.66,2.4517
CNC(=O)C(=O)NCCCCC=CCCCCCCCOCC(=O)O,2.02,0.0063,,,,356.23,3,4,15,96.2242,104.73,2.0169
CNC(=O)C(C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O,3.44,0.014,,,,559.11,2,8,8,141.2352,132.28,3.4425
CNC(=O)C(c1ccccc1)N1CCn2c(C3CC3)nc(Cl)c2C1CCc1ccc(C(F)(F)F)cc1,5.91,0.01,,,,516.19,1,4,7,131.6737,50.16,5.9095
CNC(=O)C(Cc1ccccc1F)CN1CCC2(CC1)OCCc1cc(F)sc12,3.5,0.11,,,,420.17,1,4,5,108.9457,41.57,3.495
CNC(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,4.75,0.043,,,,462.21,2,3,7,133.3705,52.57,4.7458
CNC(=O)C(ON=C(C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O,-2.12,0.0069,,,,575.07,6,15,9,125.9967,265.07,-2.1221
CNC(=O)C12CC1C(n1cnc3c(NC)nc(C#Cc4ccc(Br)s4)nc31)C(O)C2O,1.12,0.0267,,,,502.04,4,9,3,118.526,125.19,1.1206
CNC(=O)C12CC1C(n1cnc3c(NC)nc(C#Cc4ccc(Cl)s4)nc31)C(O)C2O,1.01,0.0267,,,,458.09,4,9,3,115.836,125.19,1.0115
CNC(=O)C12CC1C(n1cnc3c(NC)nc(C#Cc4ccco4)nc31)C(O)C2O,-0.11,0.242,,,,408.15,4,9,3,105.215,138.33,-0.1104
CNC(=O)C12CC1C(n1cnc3c(NC)nc(C#Cc4cnccn4)nc31)C(O)C2O,-0.91,0.612,,,,420.17,4,10,3,108.539,150.97,-0.9134
CNC(=O)c1c(C(N)=O)nc2n1CCOc1ccc(C#CC(C)(O)c3cc(C)on3)cc1-2,0.96,0.06,,,,435.15,3,8,3,112.7549,145.5,0.95662
CNC(=O)c1c(-c2ccccn2)c(C(C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12,3.21,0.11,,,,442.17,3,8,5,121.5193,142.5,3.21248
CNC(=O)c1c(-c2ccccn2)c(C(C)Nc2ncnc(N)c2C#N)nc2cccc(F)c12,3.21,0.42,,,,442.17,3,8,5,121.5193,142.5,3.21248
CNC(=O)c1cc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)ccc1OC,2.51,,14.3,36.38349,,492.25,1,9,5,137.9652,101.94,2.5102
CNC(=O)c1cc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)ccc1OC(F)F,3.1,,14.9,37.91007,,528.23,1,9,6,138.0452,101.94,3.103
CNC(=O)c1cc(F)ccc1CNC(=O)c1nc(C(C)(C)C)n(C)c(=O)c1O,1.21,0.07,,,,390.17,3,6,4,100.8032,113.32,1.2121
CNC(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,1.69,0.08,,,,487.13,3,7,5,122.53,141.59,1.6941
CNC(=O)c1cc(F)ccc1CNC(=O)c1ncc2cccnc2c1O,1.76,0.02,,,,354.11,3,5,4,92.1632,104.21,1.7641
CNC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,4.1,0.015,,,,318.02,1,4,3,84.5362,51.22,4.1016
CNC(=O)c1cc2c(Oc3ccc(I)cc3)cncc2s1,4.05,0.002,,,,409.96,1,4,3,92.2432,51.22,4.0528
CNC(=O)c1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)cc1,2.76,0.182,,,,381.11,2,5,4,106.0214,102.15,2.7609
CNC(=O)c1ccc(-c2cc3cccc(-c4nn(C5CCOCC5)c5c4CN(C(C)=O)CC5)c3cn2)cn1,3.78,0.05,,,,510.24,1,7,4,143.4702,102.24,3.776
CNC(=O)c1ccc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12,1.83,0.011,,,,436.15,2,4,4,114.9029,102.58,1.8339
CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F,3.47,0.08,,,,368.18,2,6,5,101.4479,84.73,3.47172
CNC(=O)c1ccc(O)cc1OCC(O)CN1CCC2(CC1)Cc1cc(F)ccc1O2,2.1,,26,66.1518,,430.19,3,6,6,112.1358,91.26,2.1003
CNC(=O)c1cccc(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1,3.52,0.65,,,,409.17,2,5,6,109.3509,79.8,3.5191
CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C)n3)nn2)nn1,2.3,0.04,,,,494.18,2,8,9,114.9709,127.58,2.30202
CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(-c4cccc(OC(F)(F)F)c4)ccn3)nn2)nn1,3.54,0.01,,,,572.19,2,9,11,137.3509,136.81,3.5404
CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)cc(C)n3)nn2)nn1,2.46,0.02,,,,532.22,2,9,11,128.5659,136.81,2.45972
CNC(=O)c1cn(CC(F)CCc2ccc(NC(=O)Cc3cc(OC4CC(F)(F)C4)ccn3)nn2)nn1,2.15,0.03,,,,518.2,2,9,11,123.8289,136.81,2.1513
CNC(=O)c1cnc(N)c(OC2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1,2.39,,1.4,3.56202,,474.13,2,6,6,104.8116,106.78,2.3896
CNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12,2.98,0.012,,,,418.11,3,6,4,112.9331,114.18,2.9819
CNC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1ccccc1C(N)=O,2.56,0.263,,,,380.14,4,6,6,103.3475,122.03,2.5614
CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccc(Cl)cc1F,4.15,0.039,,,,389.09,2,5,5,102.9299,72.48,4.1477
CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccccc1,3.36,0.091,,,,337.14,2,5,5,97.9619,72.48,3.3552
CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccccc1CCS(C)(=O)=O,2.94,0.22,,,,443.15,2,7,8,121.3767,106.62,2.9423
CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Oc1ccccc1,3.4,0.147,,,,338.13,1,5,5,94.7532,69.68,3.4039
CNC(=O)c1cnc2cc(OC)c(OCN3CCN(C)CC3)cc2c1Nc1ccccc1,2.93,0.51,,,,435.23,2,7,7,125.9749,78.96,2.9303
CNC(=O)c1cnc2ccccc2c1Nc1ccc(Cl)cc1F,4.13,0.062,,,,329.07,2,3,3,89.8259,54.02,4.1305
CNC(=O)c1cnccc1Nc1ccc(Cl)cc1F,2.98,0.089,,,,279.06,2,3,3,72.3199,54.02,2.9773
CNC(=O)c1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)sc1C(=O)O,2.17,0.02,,,,489.06,4,7,6,116.8944,136.65,2.16792
CNC(=O)c1nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2c1NC(C)C1CCOCC1,3.61,0.04,4.1,10.43163,,492.28,2,8,10,141.4529,101.5,3.6089
CNC(=O)Cc1ccccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,1.48,0.08,,,,483.16,3,7,6,126.9525,141.59,1.4839
CNC(=O)CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,2.71,0.9949,,,,430.09,3,4,5,113.6226,94.3,2.7066
CNC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,2.32,0.9955,,,,416.07,3,4,4,109.0056,94.3,2.3165
CNC(=O)CN1CCC(Oc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1,3.76,0.027,,,,473.16,2,7,7,124.9394,88.61,3.7637
CNC(=O)N(Cc1ccsc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1,4.23,0.46,,,,491.21,2,5,8,134.0459,77.57,4.22774
CNC(=O)N1CC=C(c2cc3c(-c4cc(F)ccc4OC)ccnc3[nH]2)CC1,3.81,0.008,,,,380.16,2,3,3,106.6624,70.25,3.8061
CNC(=O)N1CCc2c(c(-c3cccc4cc(-c5cnn(C)c5)c(C(F)F)cc34)nn2C2CCOCC2)C1,5.09,0.16,,,,520.24,1,6,4,139.9877,77.21,5.0904
CNC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)nn2C2CCOCC2)C1,4.35,0.16,,,,525.27,1,7,4,138.8147,80.45,4.3545
CNC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1,1.61,0.126,,,,357.14,2,7,4,95.6544,97.18,1.61038
CNC(=O)N1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2C)CC1,1.92,0.087,,,,371.15,2,7,4,100.3914,97.18,1.9188
CNC(=O)Nc1cc(Oc2cncc(C)c2)c(C2CC(O)C2)cn1,2.57,0.25,,,,328.15,3,5,4,89.3452,96.37,2.56692
CNC(=O)Nc1cc(Oc2cncc(OC)c2)c(C2CCCOC2)cn1,2.92,0.16,,,,358.16,2,6,5,95.9724,94.6,2.9228
CNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)cc(C(C)(C)S(C)(=O)=O)n2)cc1,2.4,,36.3,92.35809,,447.19,2,7,5,121.0432,113.52,2.3997
CNC(=O)Nc1ncc(SCCCOC)cc1Oc1cccnc1C,3.46,0.39,,,,362.14,2,6,8,98.5804,85.37,3.45722
CNC(=O)OC(CC(C)C)c1nc(C2OC(=O)C=CCC(C)=CC(O)C(C)C=C(C)C=C(C)C=CC(O)C(C)C(OC)C(C)=CC=CC2C)cs1,8.67,,,,,724.41,3,9,6,206.0513,127.21,8.6732
CNC(=O)OCCC1CC1c1cncc(OCC2CCN2)c1,1.67,0.916,,,,305.17,2,5,7,82.0124,72.48,1.6719
CNC(C)C(=O)NC(C(=O)N1CC=CC1C(=O)NC1c2ccccc2CC1OCC#CC#CCOC1Cc2ccccc2C1NC(=O)C1C=CCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C1CCCCC1,,0.029,,,,1010.56,6,10,18,280.4282,199.54,3.4708
CNC(C)C(=O)NC(C(=O)N1CC2CCCCOc3ccc(cc3)CC(C(=O)O)NC(=O)C(Cc3ccc4ccccc4c3)NC(=O)C3CC(CN3C(=O)C(NC(=O)C(C)NC)C(C)(C)C)n3cc(nn3)COc3ccc(cc3)CC(NS(=O)(=O)C3CC3)NC(=O)C(Cc3ccc4ccccc4c3)NC(=O)C1C2)C(C)(C)C,None,0.075,,,,1554.77,10,18,16,422.3099,371.92,5.6966
CNC(C)C(=O)NC(C(=O)N1CSCC1C(=O)NC1c2ccccc2CC1OCC#CC#CCOC1Cc2ccccc2C1NC(=O)C1CSCN1C(=O)C(NC(=O)C(C)NC)C(C)(C)C)C(C)(C)C,2.67,0.107,,,,998.48,6,12,16,272.8242,199.54,2.6714
CNC(C)C(=O)NC(C(=O)N1CSCC1C(=O)NC1c2ccccc2CC1OCC#CC#CCOC1Cc2ccccc2C1NC(=O)C1CSCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C1CCCCC1,,0.011,,,,1050.51,6,12,18,287.0642,199.54,3.7398
CNC(C)C(=O)NC1CCCC2CC3CCN(C(=O)C(c4ccccc4)c4ccccc4)CC3N2C1=O,2.91,0.039,,,,502.29,2,4,6,142.7564,81.75,2.9131
CNC(C)C(=O)NC1CCCC2CC3CCN(C(=O)Cc4ccccc4)CC3N2C1=O,1.32,0.66,,,,426.26,2,4,5,118.1754,81.75,1.3237
CNC(C)C(=O)NC1CCCC2CC3CCN(C(=O)Nc4ccccc4)CC3N2C1=O,1.79,0.62,,,,427.26,3,4,4,118.4831,93.78,1.7865
CNC(C)C(=O)NC1CCCC2CC3CCN(C(=O)Oc4ccccc4)CC3N2C1=O,1.75,0.51,,,,428.24,2,5,4,115.4884,90.98,1.7534
CNC(C)C(=O)NC1CCCC2CC3CCN(C(=O)OCc4ccccc4)CC3N2C1=O,1.89,0.42,,,,442.26,2,5,5,119.6494,90.98,1.8912
CNC(C)C(=O)NC1CCCC2CC3CCN(C(c4ccccc4)c4ccccc4)CC3N2C1=O,3.34,0.049,,,,474.3,2,4,6,137.7494,64.68,3.344
CNC(C)C(=O)NC1CCCC2CC3CCN(CC(C)c4ccccc4)CC3N2C1=O,2.36,0.18,,,,426.3,2,4,6,122.7464,64.68,2.3581
CNC(C)C(=O)NC1CCCC2CC3CCN(Cc4ccccc4)CC3N2C1=O,1.75,0.52,,,,398.27,2,4,5,113.1684,64.68,1.7546
CNC(C)C(=O)NC1CCCC2CC3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3N2C1=O,1.71,0.47,,,,457.27,2,6,7,124.6898,107.82,1.7053
CNC(C)C(=O)NC1CCCC2CC3CCN(CCc4ccc(Br)cc4)CC3N2C1=O,2.56,0.17,,,,490.19,2,4,6,125.7354,64.68,2.5596
CNC(C)C(=O)NC1CCCC2CC3CCN(CCc4ccc(C(F)(F)F)cc4)CC3N2C1=O,2.82,0.18,,,,480.27,2,4,6,123.0374,64.68,2.8159
CNC(C)C(=O)NC1CCCC2CC3CCN(CCc4ccc(C)cc4)CC3N2C1=O,2.11,0.32,,,,426.3,2,4,6,122.7724,64.68,2.10552
CNC(C)C(=O)NC1CCCC2CC3CCN(CCc4ccc(Cl)c(Cl)c4)CC3N2C1=O,3.1,0.065,,,,480.21,2,4,6,128.0554,64.68,3.1039
CNC(C)C(=O)NC1CCCC2CC3CCN(CCc4ccc(Cl)cc4)CC3N2C1=O,2.45,0.24,,,,446.24,2,4,6,123.0454,64.68,2.4505
CNC(C)C(=O)NC1CCCC2CC3CCN(CCc4ccc(F)cc4)CC3N2C1=O,1.94,0.48,,,,430.27,2,4,6,117.9934,64.68,1.9362
CNC(C)C(=O)NC1CCCC2CC3CCN(CCc4ccc(OC)cc4)CC3N2C1=O,1.81,0.47,,,,442.29,2,5,7,124.5874,73.91,1.8057
CNC(C)C(=O)NC1CCCC2CC3CCN(CCc4cccc(C)c4)CC3N2C1=O,2.11,0.47,,,,426.3,2,4,6,122.7724,64.68,2.10552
CNC(C)C(=O)NC1CCCC2CC3CCN(CCc4cccc(OC)c4)CC3N2C1=O,1.81,0.47,,,,442.29,2,5,7,124.5874,73.91,1.8057
CNC(C)C(=O)NC1CCCC2CC3CCN(CCc4ccccc4C)CC3N2C1=O,2.11,0.48,,,,426.3,2,4,6,122.7724,64.68,2.10552
CNC(C)C(=O)NC1CCCC2CC3CCN(CCc4ccccc4F)CC3N2C1=O,1.94,0.49,,,,430.27,2,4,6,117.9934,64.68,1.9362
CNC(C)C(=O)NC1CCCC2CC3CCN(CCc4ccccc4OC)CC3N2C1=O,1.81,0.34,,,,442.29,2,5,7,124.5874,73.91,1.8057
CNC(C)C(=O)NC1CCCC2CC3CCN(CCCc4ccccc4)CC3N2C1=O,2.19,0.47,,,,426.3,2,4,7,122.6524,64.68,2.1872
CNC(C)C(=O)NC1CCCC2CC3CCN(S(=O)(=O)c4ccccc4)CC3N2C1=O,0.94,0.2,,,,448.21,2,5,5,116.6502,98.82,0.9433
CNC(C)C(=O)NC1CCCC2CC3CCN(S(=O)(=O)Cc4ccccc4)CC3N2C1=O,1.08,0.4,,,,462.23,2,5,6,122.0882,98.82,1.0844
CNC(C)C(=O)NCc1cccc(Cn2nc(NS(=O)(=O)c3ccc(Cl)s3)c3c(OC)cccc32)c1,3.83,0.054,,,,547.11,3,8,10,142.3349,114.35,3.833
CNC(C)C(O)=NC1CCCC2CC3CCN(C(=O)c4ccccc4)CC3N2C1=O,,0.7,,,,412.25,2,4,4,115.716,85.24,2.2351
CNC(C)C(O)=NC1CCCC2CC3CCN(C(=O)OCc4ccccc4)CC3N2C1=O,1.89,0.42,,,,442.26,2,5,5,121.5705,94.47,2.7315
CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1.CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(C(C)N)CCC3N)C2O)OCC1(C)O.CNC1C(O)C(OC2C(N)CC(N)C(OC3OC(CN)CCC3N)C2O)OCC1(C)O,,1,,,,1389.9,24,36,19,345.4534,627.17,-10.8924
CNC(CC(C)C)C(=O)NC1C(=O)NC(CC(N)=O)C(=O)NC2C(=O)NC3C(=O)NC(C(=O)NC(C(=O)NCCCON=C(C(=O)NC4C(=O)N5C(C(=O)[O-])=C(C[n+]6ccccc6)CSC45)c4nc(N)sc4Cl)c4cc(O)cc(O)c4-c4cc3ccc4O)C(O)c3ccc(c(Cl)c3)Oc3cc2cc(c3OC2OC(CO)C(O)C(O)C2OC2CC(C)(N)C(O)C(C)O2)Oc2ccc(cc2Cl)C1O,,0.51,,,,1980.5,21,35,24,477.0007,676.21,-0.9675
CNC(CNc1cc(F)c(S(=O)(=O)Nc2ncc(F)s2)cc1Cl)CC(C)(C)C.Cl,4.31,0.02,,,,488.07,3,6,8,116.9479,83.12,4.7334
CNc1[nH]c(=O)n(O)c(=O)c1C(=O)NCc1ccccc1,-0.25,0.008,,,,290.1,4,6,4,75.6661,116.22,-0.2544
CNC1=NC2C(OC(C(F)F)C(O)C2F)S1,0.37,0.97,,,,256.05,2,5,1,53.4415,53.85,0.3662
CNC1=NC2C(OC(C(F)F)C(O)C2O)S1,-0.61,0.77,,,,254.05,3,6,1,54.5523,74.08,-0.611
CNC1=NC2C(OC(CF)C(O)C2O)S1,-0.91,0.96,,,,236.06,3,6,1,54.5233,74.08,-0.9066
CNC1=NC2C(OC(CO)C(O)C2F)S1,-0.91,0.84,,,,236.06,3,6,1,54.5233,74.08,-0.9066
CNc1c(C)c(C)nc2cc(C3CCCCN3C(=O)c3cc(C)ccc3NS(C)(=O)=O)nn12,3.44,0.013,,,,470.21,2,7,5,129.2817,108.7,3.43516
CNc1c(C)c(C)nc2cc(C3CCCCN3C(=O)c3ccccc3NS(C)(=O)=O)nn12,3.13,0.028,,,,456.19,2,7,5,124.5447,108.7,3.12674
CNc1cc(-c2cccc(Cl)c2Cl)nc(N)n1,3.07,0.08,,,,268.03,2,4,2,71.4471,63.83,3.0743
CNc1cc(Nc2cc(F)cc(F)c2OC)nn2c(C(=O)NCC(C)(O)CO)cnc12,1.27,0.27,,,,436.17,5,9,8,108.7692,133.04,1.2745
CNc1cc2nc(NCc3cccnc3)nc(C(=O)c3cccs3)c2s1,4.03,0.983,,,,381.07,2,8,6,106.2769,79.8,4.0326
CNC1CCN(c2cc(NCC3CC3)[nH]c(=N)n2)C1,0.68,0.84,,,,262.19,4,5,5,75.3338,79.83,0.50917
CNC1CCN(c2nc(=N)[nH]c3c2CCCc2ccccc2-3)C1,,0.51,,,,309.2,3,4,2,91.5811,67.8,1.84297
CNC1CCN(c2nc(=N)[nH]c3c2oc2ncc(Cl)cc23)C1,,0.43,,,,318.1,3,6,2,84.2031,93.83,1.63507
CNc1ccn2ncc(C(=O)Nc3cc(C)nn3-c3cccc(Cl)c3)c2n1,3.17,0.016,,,,381.11,2,7,4,103.7979,89.14,3.17082
CNC1CN(c2nc3ncc(Br)cc3n3nnnc23)C1,0.24,0.265,,,,334.03,1,8,2,76.6387,84.13,0.238
CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OC3CCOCC3)c2n1,4.69,0.0454,,,,571.17,2,9,8,145.2402,124.56,4.68732
CNc1nc(-c2ccccc2)c2ccccc2n1,3.34,0.009,,,,235.11,1,3,2,74.5207,37.81,3.3385
CNc1nc(Nc2ccc(-n3cnc(C)n3)c(OC)c2)nc2c1CCC2c1ccc(F)cc1,4.38,0.006,,,,445.2,2,8,6,124.0734,89.78,4.37682
CNc1nc(Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)nc2c1CCC2c1ccccc1,5.19,0.001,,,,446.16,2,7,6,126.5934,76.89,5.1877
CNc1nc(OCCOC)nc2c1[nH]c(=O)n2Cc1ccccc1,1.23,0.11,,,,329.15,2,7,7,90.6104,94.06,1.2348
CNc1nc2ccccc2n1-c1nc(N2CCOCC2C)cc(C2(S(C)(=N)=O)CC2)n1,2.75,0.043,,,,441.19,2,9,5,121.5318,109.02,2.74797
CNc1nc2ccccc2n1-c1nc(N2CCOCC2C)cc(C2(S(C)(=O)=O)CC2)n1,2.12,0.022,,,,442.18,1,9,5,119.5895,102.24,2.116
CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCCCCO2,2.15,0.019,,,,355.16,2,7,1,98.0804,94.06,2.1511
CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCCCO2,1.76,0.034,,,,341.15,2,7,1,93.4634,94.06,1.761
CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCN(C)C(=O)CO2,0.44,0.285,,,,384.15,2,8,1,101.8664,114.37,0.4392
CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCNC(=O)CO2,0.1,0.415,,,,370.14,3,8,1,97.2391,123.16,0.097
CNc1nc2nc3c1[nH]c(=O)n3Cc1cccc(c1)OCCOCCO2,1,0.077,,,,357.14,2,8,1,95.0484,103.29,0.9974
CNc1ncc2cc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)ccc2n1,5.92,0.038,,,,436.15,2,4,4,118.6549,66.91,5.91802
CNc1nccc(-c2cc3c4c(n[nH]c4c2)Nc2ccccc2O3)n1,3.91,0.01,,,,330.12,3,6,2,96.4651,87.75,3.9109
CNc1nccc(-c2cnn3ncccc23)n1,1.23,0.14,,,,226.1,1,6,2,63.5597,68,1.228
CNc1nccc(N2CCC(NC(=O)Nc3cc(OC)cc(OC)c3)C2)n1,1.94,0.019,,,,372.19,3,7,6,103.8971,100.64,1.9359
CNc1nccc(N2CCC(NC(=O)Nc3ccc(C)c(Cl)c3)C2)n1,2.88,0.007,,,,360.15,3,5,4,100.5401,82.18,2.88052
CNc1nccc(N2CCC(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)n1,3.59,0.002,,,,414.12,3,5,4,100.8051,82.18,3.5909
CNc1nccc(N2CCC(NC(=O)Nc3ccc(CN(C)C)c(C(F)(F)F)c3)C2)n1,3,0.057,,,,437.22,3,6,6,113.1861,85.42,2.9991
CNc1nccc(N2CCC(NC(=O)Nc3ccc(CN4CCC4)c(C(F)(F)F)c3)C2)n1,3.14,0.137,,,,449.22,3,6,6,115.6891,85.42,3.1432
CNc1nccc(N2CCC(NC(=O)Nc3ccc(CN4CCCC4)c(C(F)(F)F)c3)C2)n1,3.53,0.135,,,,463.23,3,6,6,120.3061,85.42,3.5333
CNc1nccc(N2CCC(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)C2)n1,2.68,0.124,,,,492.26,3,7,6,128.5691,88.66,2.6849
CNc1nccc(N2CCC(NC(=O)Nc3ccc(CN4CCOCC4)c(C(F)(F)F)c3)C2)n1,2.77,0.048,,,,479.23,3,7,6,121.8911,94.65,2.7697
CNc1nccc(N2CCC(NC(=O)Nc3ccc(OC(F)(F)F)cc3)C2)n1,2.82,0.023,,,,396.15,3,6,5,97.4761,91.41,2.8173
CNc1nccc(N2CCC(NC(=O)Nc3ccc(OC(F)F)cc3)C2)n1,2.52,0.062,,,,378.16,3,6,6,97.4251,91.41,2.5201
CNc1nccc(N2CCC(NC(=O)Nc3ccc(OC)cc3)C2)n1,1.93,0.2,,,,342.18,3,6,5,97.3451,91.41,1.9273
CNc1nccc(N2CCC(NC(=O)Nc3cccc(C#N)c3)C2)n1,1.79,0.056,,,,337.17,3,6,4,95.5081,105.97,1.79038
CNc1nccc(N2CCC(NC(=O)Nc3cccc(OC)c3)C2)n1,1.93,0.033,,,,342.18,3,6,5,97.3451,91.41,1.9273
CNc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O,1.47,0.8,,,,298.14,2,5,4,84.6059,76.02,1.47482
CNc1ncnc(-c2cccnc2Oc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)CCCN(C)C)c2)n1,5.57,0.078,,,,598.24,2,9,11,154.9169,108.4,5.5657
CNc1ncnc2c(CNc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)cccc12,,,41.69,106.071867,,455.2,3,7,6,132.9756,97.4,4.61552
CNc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31,0.48,0.08,,,,484.16,3,11,2,117.3921,156.51,0.48
CNc1noc2c(-c3ccc4c(N5CCOCC5C)nncc4c3)c(C)ccc12,4.01,0.08,,,,389.19,1,7,3,114.4517,76.31,4.01322
CNc1snc(SCc2nnc3ncc(-c4ccc(F)cc4)nn23)c1C(N)=O,2.21,,36.8,93.63024,,416.06,2,10,6,103.7106,123.98,2.2148
CNCC(Nc1ncnc2c(C(N)=O)cccc12)c1cccc(F)c1,2.24,0.15,,,,339.15,3,5,6,94.7463,92.93,2.2404
CNCc1c(NC(=O)OCC(Oc2cccc3sc(C(=N)N)cc23)c2ccccc2)c(C)nn1C,4.32,0.05,,,,492.19,4,8,9,138.3315,127.28,4.31549
CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1OC,3.56,,21,53.4303,,348.12,1,4,6,95.3012,50.8,3.5621
CNCc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1,3.91,0.144,,,,514.15,3,9,6,124.7843,128.82,3.911
CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1,2.3,0.8,,,,284.2,2,4,7,87.2791,63.83,2.30442
CNCCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CC(OC)C2)c(=O)n4C)cn1,3.29,,4.4,11.19492,,447.23,1,8,8,128.8177,83.2,3.2884
CNCCN(C)Cc1c[nH]nc1-c1ccc(OC2CC(OCCC3CCOCC3)C2)cc1,3.47,0.52,,,,442.29,2,6,12,125.8344,71.64,3.471
CNCCN1CCCc2cc(NC(=N)c3cccs3)ccc21,3.16,0.6,,,,314.16,3,4,5,95.6731,51.15,3.15757
CNCCOc1ccccc1C(C)(C)Nc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O,3.38,0.41,,,,475.26,3,7,10,137.5716,97.28,3.37852
CNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2,2.74,0.09,0.5,1.27215,,448.12,2,6,6,114.8957,108.47,2.73932
CNS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,1.24,0.01,,,,523.1,3,8,6,125.3853,158.66,1.2426
CNS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(C)ncnc4C4CC4)nc3n(C(C)C3CC3)c2=O)nc1,2.72,0.03,,,,547.21,2,11,9,144.5752,157.54,2.71552
CNS(=O)(=O)c1cnn(-c2noc3c(F)c4c(cc23)CC2(C(=O)NC(=O)NC2=O)C2C(C)OC(C)CN42)c1,-0.05,0.068,,,,547.13,3,11,3,126.2959,177.76,-0.0486
COC(=O)C(C)N=C(O)C(C)c1ccc(CC(C)C)cc1,2.67,0.64,,,,291.18,1,3,6,84.9408,58.89,3.5066
COC(=O)C(CC(C)C)N=C(O)C(C)c1ccc(CC(C)C)cc1,3.69,0.49,,,,333.23,1,3,8,98.7218,58.89,4.5328
COC(=O)C(N=C(O)C(C)c1ccc(CC(C)C)cc1)C(C)C,3.3,0.55,,,,319.21,1,3,7,94.1048,58.89,4.1427
COC(=O)C(ON=C(C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O,-1.7,0.0061,,,,576.06,5,16,9,123.946,262.27,-1.6951
COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,,,125.89,320.301927,,371.15,1,8,4,96.3247,103.55,2.5822
COC(=O)C1=C(CN2CC(F)(F)CC2C(=O)O)NC(c2nccs2)=NC1(C)c1ccc(F)cc1,2.77,0.019,,,,494.12,2,8,6,117.1415,104.12,2.7687
COC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2nccs2)=NC1c1ccc(Cl)c(F)c1,2.24,0.031,,,,494.08,2,9,6,118.7955,113.35,2.2392
COC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)c(F)c1C,2.03,0.054,,,,492.13,2,9,6,118.4805,113.35,2.03332
COC(=O)C1=C(CN2CCOCC2C(=O)O)NC(c2nccs2)=NC1c1ccc(F)cc1Cl,2.24,0.057,,,,494.08,2,9,6,118.7955,113.35,2.2392
COC(=O)c1cc(Br)cnc1N1CCC(NC2CCCCC2)C(O)C1,2.49,0.27,,,,411.12,2,6,4,99.91,74.69,2.4926
COC(=O)c1ccc(-c2c(Cl)cc(OC3OC(CO)C(O)C(O)C3O)cc2Cl)cc1,1.63,0.06,,,,458.05,4,8,5,107.6327,125.68,1.6257
COC(=O)c1ccc(-c2cc(Cl)c(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)cc1,1.63,0.02,,,,458.05,4,8,5,107.6327,125.68,1.6257
COC(=O)c1ccc(-c2ccc(Cl)c(OC3OC(CO)C(O)C(O)C3O)c2)cc1,0.97,0.04,,,,424.09,4,8,5,102.6227,125.68,0.9723
COC(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)cc1,0.97,0.06,,,,424.09,4,8,5,102.6227,125.68,0.9723
COC(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,0.32,0.07,,,,390.13,4,8,5,97.6127,125.68,0.3189
COC(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2Cl)cc1,0.97,0.05,,,,424.09,4,8,5,102.6227,125.68,0.9723
COC(=O)c1ccc(-c2cccc(OC3OC(CO)C(O)C(O)C3O)c2)cc1,0.32,0.08,,,,390.13,4,8,5,97.6127,125.68,0.3189
COC(=O)c1ccc(NC(=O)NC23CC4CC(CC(C4)C2)C3)cc1O,3.27,0.031,,,,344.17,3,4,3,92.5037,87.66,3.2691
COC(=O)c1ccc2c(ccn2-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)c1,1.25,0.01,,,,463.1,4,9,5,114.0197,130.61,1.2492
COC(=O)c1cccc(-n2sc3ccccc3c2=O)c1,2.84,0.5075,,,,285.05,0,5,2,78.7615,48.3,2.8388
COC(=O)C1CCCN1c1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1,3.37,0.07,,,,427.18,1,9,5,120.4677,106.02,3.3672
COC(=O)CN=C(O)C(C)c1ccc(CC(C)C)cc1,2.28,0.76,,,,277.17,1,3,6,80.3458,58.89,3.1181
COC(=O)N(CC(=O)O)Cc1cc(OCc2nc(-c3ccc(Cl)cc3)oc2C)ccc1F,4.67,0.003,,,,462.1,1,6,8,112.8688,102.1,4.67452
COC(=O)N1CC(C(=O)Nc2ccc(Cl)cn2)C(C(=O)Nc2ccc(-n3ccccc3=O)cc2F)C1,2.92,0.068,,,,513.12,2,7,5,129.4614,122.63,2.9166
COC(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)N1C=CC(c2ccccc2)CC1,2.26,0.7,,,,413.2,2,5,3,107.2552,99.18,2.2587
COC(=O)N1CC2(CC2)CC(C(=O)NO)C1C(=O)N1CC=C(c2ccccc2)C1,1.65,0.66,,,,399.18,2,5,3,103.6012,99.18,1.6547
COC(=O)N1CCN(C2CCC(Nc3nc(Nc4cnn(C)c4)nc4ccc(CC#N)nc34)CC2)CC1,2.68,0.3,,,,504.27,2,11,6,138.3584,137.12,2.67508
COC(=O)N1CCN(C2CCC(Nc3ncnc4ccc(C#N)cc34)CC2)CC1,2.61,0.23,,,,394.21,1,7,3,109.4707,94.38,2.60858
COC(=O)N1CCN(C2CCC(Nc3ncnn4ccc(C(C)CC(N)=O)c34)CC2)CC1,1.82,0.37,3,7.6329,,443.26,2,8,6,120.4311,118.09,1.8153
COC(=O)N1CCN(C2CCN(c3cc(C)c4[nH]c(-c5c(NCC(O)c6cccc(Cl)c6)ccnc5O)nc4c3)CC2)CC1,4.38,0.015,,,,619.27,4,9,7,171.414,130.08,4.79062
COC(=O)N1CCN(C2CCN(c3cc(C)c4[nH]c(-c5c(NCCc6ncn(C)c6Cl)ccnc5O)nc4c3)CC2)CC1,3.62,0.11,,,,607.28,3,10,7,166.9242,127.67,4.03322
COC(=O)N1CCN(C2CCN(c3cc(C)c4[nH]c(-c5c(NCCn6cc(Cl)cn6)ccnc5O)nc4c3)CC2)CC1,3.54,0.033,,,,593.26,3,10,7,162.2392,127.67,3.95372
COC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NCC(O)c6cccc(Cl)c6)cc[nH]c5=O)[nH]c4c3)CC2)CC1,4.38,0.01,,,,619.27,4,8,7,172.5749,129.82,4.37832
COC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NCCc6ncn(C)c6Cl)cc[nH]c5=O)[nH]c4c3)CC2)CC1,3.62,0.11,,,,607.28,3,9,7,168.0851,127.41,3.62092
COC(=O)N1CCN(C2CCN(c3cc(C)c4nc(-c5c(NCCn6cc(Cl)cn6)cc[nH]c5=O)[nH]c4c3)CC2)CC1,3.54,0.033,,,,593.26,3,9,7,163.4001,127.41,3.54142
COC(=O)NC(C(=O)N1CC(C)CC1c1nc(-c2ccc(-c3ccc(-c4ccc5[nH]c(C6CC(C)CN6C(=O)C(NC(=O)OC)C(C)C)nc5c4)cc3)cc2)c[nH]1)C(C)C,7.87,0.014,,,,816.43,4,8,11,229.3508,174.64,7.8672
COC(=O)NC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)C(N1CCN(Cc2cccc(C(C)(C)O)n2)C1=O)C(C)(C)C)C(C)(C)C,6,0.018,,,,863.49,5,9,17,242.0287,186.32,6
COC(=O)NC(C(=O)NC(Cc1ccc(-c2ccccn2)cc1)CC(O)C(Cc1ccccc1)NC(=O)C(N1CCN(Cc2ccccc2)C1=O)C(C)(C)C)C(C)(C)C,6.38,0.0034,,,,804.46,4,7,16,228.9889,153.2,6.3776
COC(=O)Nc1ccc2c(c1)NC(=O)CC(C)CCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,4.9,0.02,,,,603.21,4,9,5,160.3948,168.81,4.9034
COC(=O)Nc1ccc2c(c1)NC(=O)CCCCCC(NC(=O)C=Cc1cc(Cl)ccc1-n1cnnn1)c1nc-2c[nH]1,4.66,0.038,,,,589.2,4,9,5,155.8478,168.81,4.6574
COC(=O)Nc1ccccc1C(=O)N1CCCCC1c1cc2[nH]c(C)c(C)c(=O)n2n1,3.19,0.098,,,,423.19,2,6,3,115.3849,108.8,3.18514
COC(=O)OCOc1c2n(ccc1=O)N(C(c1ccccc1)c1ccccc1)C1COCCN1C2=O,2.51,0.01,,,,491.17,0,9,6,128.2745,99.54,2.5073
COC(=S)NCC1CN(c2ccc(N3CC[Si](C)(C)CC3)c(F)c2)C(=O)O1,,,,,,411.14,1,5,4,110.9337,54.04,3.2002
COC(C(=O)Nc1nnc(NC2CCN(c3cccnn3)C2)s1)c1ccccc1,2.35,0.094,,,,411.15,2,9,7,111.0034,105.16,2.3451
COC(C(=O)Nc1nnc(NC2CCN(c3nccnn3)C2)s1)c1ccccc1,1.74,0.066,,,,412.14,2,10,7,108.7984,118.05,1.7401
COC(C)c1c(NC(=O)Nc2ccnc(C(F)(F)F)c2)cnc2cc(Cl)nn12,4.15,0.038,,,,414.08,2,6,4,95.3014,93.44,4.1479
COC(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccc(F)cc12,4.35,0.998,,,,441.11,2,7,5,113.9304,106.85,4.3544
COC(C)CNC(=O)c1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)sc1C(=O)O,2.57,0.027,,,,547.11,4,8,9,132.3084,145.88,2.57302
COC(C)COc1cc(C)nc(C(=O)Nc2nc(C)cs2)c1,2.82,0.07,,,,321.11,1,6,6,85.7442,73.34,2.82094
COC1(OC)CN(c2ncc(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,2.78,0.018,,,,462.05,3,7,6,109.4562,116.78,2.78242
COC1C(=O)NC(C(C)C)C(=O)NC(C)C(=O)N2CCCC(N2)C(=O)OC(C)c2cccc(c2)C=CCCC1C,2.89,0.12,,,,556.33,3,7,2,151.4221,126.07,2.89
COc1c(C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12,3.42,,7.9,20.09997,,494.16,2,7,5,137.1152,123.15,3.4186
COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C#N)c1C1CN(CC(C)O)C1,2.64,0.42,,,,455.18,2,9,6,121.8662,126.11,2.6399
COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CCN(C)CC1,4.11,0.19,,,,428.21,1,7,4,120.4984,82.09,4.10584
COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)C)c1,4.06,0.089,,,,479.18,1,8,5,132.2749,112.05,4.06044
COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CNC(=O)C1,2.9,0.1,,,,414.16,2,7,4,111.3941,107.95,2.90014
COc1c(C(C)n2ncc3c(N)ncnc32)cc(Cl)c(C)c1-c1ccnc(C(=O)N(C)C)c1,3.75,0.092,,,,465.17,1,8,5,127.5379,112.05,3.75202
COc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1ccc(C(=O)N(C)C)cn1,3.84,0.22,,,,465.17,2,8,6,127.1866,130.05,3.8378
COc1c(C(C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1,3.54,0.14,,,,472.11,2,9,6,122.2789,143.88,3.5395
COc1c(C(C)Nc2ncnc3[nH]cnc23)cc(Cl)c(C)c1-c1ccc(S(C)(=O)=O)cc1,4.57,0.013,,,,471.11,2,7,6,125.0082,109.86,4.56692
COc1c(C(C)Nc2ncnc3[nH]cnc23)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1,3.96,0.12,,,,472.11,2,8,6,122.8032,122.75,3.96192
COc1c(C(C)Nc2ncnc3[nH]cnc23)cc(Cl)c(C)c1-c1cnn(C)c1,3.9,0.029,,,,397.14,2,7,5,108.6644,93.54,3.89692
COc1c(C(F)(F)F)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12,3.14,,1.5,3.81645,,506.09,2,7,5,123.4172,123.15,3.1399
COc1c(C)cnc(Cn2cc(C#CCC(C)(C)O)c3c(Cl)[nH]c(=N)nc32)c1C,,0.033,,,,413.16,3,6,4,112.1062,99.81,3.07851
COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)cc1C(C)(C)C,3.58,,4,10.1772,,469.17,3,5,6,132.2079,121.12,3.5782
COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(C)c[nH]c2=O)cc1C(C)(C)C,5.2,,10,25.443,,466.19,2,4,6,136.3242,88.26,5.19832
COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(Cl)c[nH]c2=O)cc1C(C)(C)C,5.54,,9,22.8987,,486.14,2,4,6,136.5972,88.26,5.5433
COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C(C)(C)C,5.03,,10,25.443,,470.17,2,4,6,131.5452,88.26,5.029
COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(F)c[nH]c2=O)cc1C1(Cl)CC1,4.96,,9,22.8987,,488.1,2,4,7,129.6102,88.26,4.9594
COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc(C)[nH]c2=O)cc1C(C)(C)C,5.2,,6,15.2658,,466.19,2,4,6,136.3242,88.26,5.19832
COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccc[nH]c2=O)cc1C1(C)COC1,3.88,,2,5.0886,,466.16,2,5,7,131.0582,97.49,3.8803
COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-c2ccn[nH]c2=O)cc1C(C)(C)C,4.28,,21,53.4303,,453.17,2,5,6,129.3822,101.15,4.2849
COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-c2ncc[nH]c2=O)cc1C(C)(C)C,4.28,,20,50.886,,453.17,2,5,6,129.3822,101.15,4.2849
COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-c2ncn[nH]c2=O)cc1C(C)(C)C,3.68,,7,17.8101,,454.17,2,6,6,127.1772,114.04,3.6799
COc1c(C2(C(F)F)CC2)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12,3.42,,0.1,0.25443,,528.13,2,7,7,135.3312,123.15,3.4178
COc1c(C2c3ccc4[nH]ncc4c3CC(C)N2CC(C)(F)F)ccc(C=CC(=O)O)c1F,4.8,0.0082,,,,459.18,2,4,6,118.0515,78.45,4.7996
COc1c(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)ccc(F)c1F,,0.01,,,,432.15,0,5,5,111.523,42.66,5.006
COc1c(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc(-n2cnc(C)c2)c1F,4.81,0.009,,,,532.16,0,7,5,125.993,78.07,4.80882
COc1c(CC(F)(F)F)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12,3.23,,0.8,2.03544,,520.1,2,7,6,128.1742,123.15,3.2259
COc1c(F)cc(C2CC(C(C)(C)C)=NN2c2ccc(C(=O)N3CCN(C)CC3)cc2)cc1F,4.71,0.87,,,,470.25,0,5,4,129.4795,48.38,4.7145
COc1c(F)cc(-n2c(C(=O)N3CC(F)C3)cc3cccnc32)cc1F,3.11,0.302,,,,361.1,0,4,3,88.3375,47.36,3.1062
COc1c(F)ccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1,,0.01,,,,466.18,0,5,5,111.515,42.66,5.3714
COc1c(F)ccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1,5.01,0.01,,,,432.15,0,5,5,111.523,42.66,5.006
COc1c(F)cccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1,5.23,0.01,,,,448.19,0,5,5,111.557,42.66,5.2323
COc1c(F)cccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1,4.87,0.01,,,,414.16,0,5,5,111.565,42.66,4.8669
COc1c(N2CC(C)(N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3F)c12.O,2.45,0.653,,,,437.18,2,6,4,110.3135,129.29,1.6232
COc1c(N2CC(N)C3(CC3)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3F)c12.Cl.O,2.06,0.582,,,,459.14,2,6,4,112.9445,129.29,1.6549
COc1c(N2CCC(C3(N)CC3)C2)ccc2c(=O)c(C(=O)O)cn(C3CC3F)c12,2.31,0.35,,,,401.18,2,6,5,106.7417,97.79,2.3088
COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC(C)(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O,3.76,0.08,,,,572.28,5,8,8,158.5908,140.9,3.75782
COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC(C)(C)CN(C)C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O,3.3,0.34,,,,615.32,5,9,11,171.4708,144.14,3.29952
COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)NCC(C)(C)O)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O,2.48,0.34,,,,574.26,6,9,9,155.4336,161.13,2.48262
COc1c(Nc2ccc(S(C)(=O)=O)cc2F)ncnc1OC1CC2COCC(C1)N2C(=O)OC1(C)CC1,3.07,0.145,,,,536.17,1,10,7,129.3805,129.18,3.0711
COC1C=Cc2cc3cc(ccc3cn2)C(C)OC(=O)C2CCCN(N2)C(=O)C(C)NC(=O)C(C(C)C)NC(=O)C1C,2.66,0.14,,,,579.31,3,8,2,157.4891,138.96,2.658
COc1cc(C(=O)C=Cc2ccc(F)cc2)cc(OC)c1OC,3.75,0.01,,,,316.11,0,4,6,85.8625,44.76,3.7476
COc1cc(C(=O)N2CC(C)OCC2CCO)cc2nc(NC(CF)c3cccc(Cl)c3)oc12,4.22,0.22,,,,491.16,2,7,8,126.293,97.06,4.2244
COc1cc(C(=O)N2CCC3(CC2)CC(=O)c2c(cnn2C(C)C)C3)cc(-c2ccc(C(=O)O)cc2)n1,4.28,0.006,,,,502.22,1,7,5,136.0183,114.62,4.2843
COc1cc(C(=O)NCCF)c2ncn(Cc3ncnc(N(C)C)c3C)c2c1,1.96,0.31,,,,386.19,1,7,7,104.7912,85.17,1.95692
COc1cc(C(=O)NCCN2CCC(OC(=O)Nc3ccccc3-c3ccccc3)CC2)c(Cl)cc1CNCC(O)c1ccc(O)c2[nH]c(=O)ccc12,5.83,0.01,,,,739.28,6,9,13,204.6809,165.25,5.8288
COc1cc(C(c2cc3cc(Br)ccc3cc2OC)C(O)(CCN(C)C)c2cccc3ccoc23)cc(OC(C)C)n1,7.52,,,,,632.19,1,7,11,169.8778,77.19,7.5193
COc1cc(C(c2cc3cc(C#N)ccc3cc2OC)C(O)(CCN(C)C)c2cccc3ccoc23)cc(OC(C)C)n1,6.63,,,,,579.27,1,8,11,166.8928,100.98,6.62848
COc1cc(C(CO)CO)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,,,19.95,50.758785,,425.13,3,8,7,114.4173,104.8,3.2651
COc1cc(C(N)=O)nc(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c1,0.8,0.151,,,,365.14,2,5,3,98.8247,105.75,0.8008
COc1cc(C(O)(CCN(C)C)C(c2cc(OC(C)C)cnc2OC)c2cc3cc(C#N)ccc3nc2OC)cc(OC)n1,4.69,0.0014,,,,601.29,1,11,13,165.8148,132.08,4.68948
COc1cc(C(O)(CCN(C)C)C(c2cc3cc(C#N)ccc3nc2OC)c2cccc3c2OCCO3)cc(OC)n1,4.27,0.0015,,,,570.25,1,10,10,156.6938,119.19,4.26988
COc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCOCC2)c2ccccc12,3.87,0.1,,,,437.23,2,5,6,124.4509,85.35,3.87264
COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1,2.96,,8.15,20.736045,,340.19,1,5,3,98.1337,63.27,2.95884
COc1cc(C)c2nc3[nH]nc(C)c3c(NC3CCOCC3)c2c1,3.33,,1.7,4.32531,,326.17,2,5,3,94.8844,72.06,3.32744
COc1cc(C=CC(=O)O)c(F)cc1C1c2ccc3[nH]ncc3c2CC(C)N1CC(C)(F)F,4.8,0.012,,,,459.18,2,4,6,118.0515,78.45,4.7996
COc1cc(C=CC(=O)O)cc(F)c1C1c2ccc3[nH]ncc3c2CC(C)N1CC(C)(F)F,4.8,0.007,,,,459.18,2,4,6,118.0515,78.45,4.7996
COc1cc(C=CC(=O)O)ccc1C1(C)c2ccc3[nH]ncc3c2CC(C)N1CC(C)(C)F,4.93,0.077,,,,451.23,2,4,6,127.2705,78.45,4.9275
COc1cc(C=CC(=O)O)ccc1C1c2ccc3[nH]ncc3c2CC(C)N1CC(C)(C)F,4.75,0.0098,,,,437.21,2,4,6,122.6595,78.45,4.7534
COc1cc(C=CC(=O)O)ccc1C1c2ccc3[nH]ncc3c2CC(C)N1CC(C)(F)F,4.66,0.0092,,,,441.19,2,4,6,118.0935,78.45,4.6605
COc1cc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)ccc1O,3.12,0.172,,,,370.1,2,6,4,100.848,102.51,3.1155
COc1cc(-c2cc(OC)c(-n3c(=O)ccc4cc(S(=O)(=O)Nc5ncccn5)ccc43)cc2F)ccc1Cl,5.06,0.009,,,,566.08,1,8,7,145.8935,112.41,5.0582
COc1cc(-c2ccc(F)c(C)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21,5.04,0.004,,,,523.1,1,7,6,133.4975,103.43,5.04172
COc1cc(-c2ccc3c(c2)CCC3Oc2cccc(C(C3CC3)C(C)C(=O)O)c2)c(F)cn1,6.18,0.0003,,,,461.2,1,4,8,126.5798,68.65,6.1769
COc1cc(-c2ccc3c(c2)CCC3Oc2cccc(C(C3CC3)C(C)C(=O)O)c2)ccn1,6.04,0.0004,,,,443.21,1,4,8,126.6218,68.65,6.0378
COc1cc(-c2ccc3c(c2)CCC3Oc2cccc(C(C3CC3)C(C)C(=O)O)c2F)c(F)cn1,6.32,0.0005,,,,479.19,1,4,8,126.5378,68.65,6.316
COc1cc(-c2ccc3c(c2)CN(c2cccc(CC#N)c2)C3=O)cnc1OC,3.99,,30,76.329,,385.14,0,5,5,109.0495,75.45,3.99228
COc1cc(-c2ccc3c(n2)C(C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC,3.64,,4,10.1772,,433.14,0,7,5,104.0785,82.37,3.641
COc1cc(-c2ccc3c(n2)CN(c2cnn(CC#N)c2)C3=O)cnc1OC,2.04,,10,25.443,,376.13,0,8,5,98.9255,106.16,2.04128
COc1cc(-c2cccc(C(F)(F)F)c2)ccc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ncccn3)ccc21,5.28,0.006,,,,552.11,1,7,6,139.3755,103.18,5.2759
COc1cc(-c2cccc(OC(F)F)c2)c(F)cc1-n1c(=O)ccc2cc(S(=O)(=O)Nc3ccon3)ccc21,5.2,0.006,,,,557.09,1,8,8,135.4345,112.66,5.1956
COc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,,,27.54,70.070022,,479.21,1,8,6,133.3927,93.48,2.5759
COc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,,,23.99,61.037757,,476.17,1,7,5,131.7337,84.65,4.9228
COc1cc(-c2cn(C)c(=O)c3cnccc23)c(OC)cc1CN(C)C,2.68,0.58,,,,353.17,0,6,5,102.915,56.59,2.6793
COc1cc(-c2cn(C)c(=O)c3cnccc23)cc(OC)c1CN(C)C,2.68,0.69,,,,353.17,0,6,5,102.915,56.59,2.6793
COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1,4.67,0.009,,,,514.17,0,7,5,126.035,78.07,4.66972
COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1,4.06,0.024,,,,515.17,0,8,5,123.83,90.96,4.06472
COc1cc(-c2cnc3[nH]cc(C(O)=NC(C)C)c3n2)cc(OC)c1OC,,0.01,,,,370.16,2,6,6,103.2825,101.85,3.3637
COc1cc(-c2cnc3[nH]cc(-c4ccc(N)nc4)c3c2)cc(OC)c1OC,3.9,0.012,,,,376.15,2,6,5,108.8291,95.28,3.8999
COc1cc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cc(OC)c1OC,5.4,0.002,,,,399.16,2,4,5,118.4784,72.16,5.404
COc1cc(-c2cnc3[nH]cc(-c4cnc(N)nc4)c3c2)cc(OC)c1OC,3.29,0.02,,,,377.15,2,7,5,106.6241,108.17,3.2949
COc1cc(-c2cncc(-c3ccc(C4CCN(C)CC4)cc3)c2C)cc(OC)c1OC,5.56,0.05,,,,432.24,0,5,6,128.974,43.82,5.55902
COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1F,4.29,0.004,,,,407.2,1,5,5,117.9907,46.62,4.28992
COc1cc(-c2cncc(-c3ccc(N4CCNCC4)cc3)c2C)cc(OC)c1OC,4.16,0.057,,,,419.22,1,6,6,124.5847,55.85,4.15942
COC1CC(c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2C)N(C)C1,0.95,0.25,,,,390.17,2,7,5,99.498,96.69,0.9466
COc1cc(-c2nc3n(n2)CCCC3c2ccc(F)cc2C)ccc1-n1cnc(C)c1,4.82,0.027,,,,417.2,0,6,4,116.083,57.76,4.82104
COc1cc(-c2ncc(COc3cccc(C(CC(=O)O)C4CC4)c3)nc2CC(C)C)c(F)cn1,5.43,0.0012,,,,479.22,1,6,11,128.8068,94.43,5.4321
COc1cc(-c2nn(CCN3CCC(N(C)C)CC3)c3ncnc(N)c23)ccc1NC(=O)OC(C)(C)C,3.46,0.191,,,,510.31,2,10,7,144.7291,123.66,3.4571
COc1cc(CC2(O)c3ccccc3C3=NCCN32)cc(OC)c1OC,2.18,0.1,,,,354.16,1,6,5,98.2508,63.52,2.176
COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2,2.43,0.07,,,,354.17,2,7,5,99.3828,105.51,2.4332
COc1cc(Cn2ccc3c4c(ncc32)C(=O)N(O)CC4)ccc1F,2.62,,34.3,87.26949,,341.12,1,5,3,88.314,67.59,2.6198
COc1cc(CN2CCOC(COc3cccc(F)c3)C2)ccc1Cl,3.77,0.011,,,,365.12,0,4,6,94.916,30.93,3.7675
COc1cc(CN2CCOC(COc3ccccc3)C2)ccc1Cl,3.63,0.01,,,,347.13,0,4,6,94.958,30.93,3.6284
COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1,4.32,0.016,,,,357.09,0,4,2,79.367,39.42,4.31874
COc1cc(F)c(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1F,4.32,0.002,,,,357.09,0,4,2,79.367,39.42,4.31874
COc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1,3.87,0.003,,,,435.18,2,8,7,118.5134,106.85,3.8747
COc1cc(F)c2ccc(=NC3CCN(CC4=CC5CCCC(C4)N5C(C)=O)CC3)[nH]c2c1,4.36,0.037,,,,452.26,1,4,4,126.4807,60.93,3.7804
COc1cc(F)c2ccc(NC3CCN(CC4=CC5CCCC(C4)N5C(C)=O)CC3)nc2c1,4.36,0.037,,,,452.26,1,5,5,127.9847,57.7,4.3585
COc1cc(F)cc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1,5.01,0.01,,,,432.15,0,5,5,111.523,42.66,5.006
COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)C(C)(C)C3,3.4,,37.7,95.92011,,369.15,1,5,3,97.526,67.59,3.3984
COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)C3(C)C,3.31,,28.8,73.27584,,355.13,1,5,3,92.769,67.59,3.3124
COc1cc(N(CC2CC2)c2ccc(Cl)c3ccccc23)cnc1C(=O)C1CC1C(=O)O,5.35,0.0066,,,,450.13,1,5,8,123.0403,79.73,5.3483
COC1CC(n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(C(=O)NCCN(C)C)nc5)cc4c32)C1,2.73,,4,10.1772,,492.23,1,8,7,135.6242,94.28,2.7306
COC1CC(n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(N(C)CCN(C)C)nc5)cc4c32)C1,3.44,,5.1,12.97593,,478.25,0,8,7,136.561,68.42,3.437
COC1CC(n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(NC(=O)CCCN(C)C)nc5)cc4c32)C1,3.72,,6.5,16.53795,,506.24,1,8,8,141.1547,94.28,3.7195
COC1CC(n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(NCCN(C)C)nc5)cc4c32)C1,3.41,,2.8,7.12404,,464.23,1,8,7,131.7807,77.21,3.4127
COC1CC(n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1,3.77,,7.9,20.09997,,479.23,0,8,8,133.403,74.41,3.7697
COC1CC(n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCCN(C)C)nc5F)cc4c32)C1,3.91,,14,35.6202,,497.22,0,8,8,133.361,74.41,3.9088
COC1CC(n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(OCCN(C)C)nc5)cc4c32)C1,3.38,,8.3,21.11769,,465.22,0,8,7,128.786,74.41,3.3796
COC1CC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5)cc4c32)C1,3.63,,8.7,22.13541,,461.24,0,8,8,133.445,74.41,3.6306
COC1CC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN(C)C)nc5F)cc4c32)C1,3.77,,15,38.1645,,479.23,0,8,8,133.403,74.41,3.7697
COC1CC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCC6)nc5)cc4c32)C1,3.77,,3.3,8.39619,,473.24,0,8,8,135.948,74.41,3.7747
COC1CC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCCC6)nc5)cc4c32)C1,4.16,,5.3,13.48479,,487.26,0,8,8,140.565,74.41,4.1648
COC1CC(n2c(=O)n(C)c3cnc4ccc(-c5ccc(OCCCN6CCCCC6)nc5)cc4c32)C1,4.55,,3,7.6329,,501.27,0,8,8,145.182,74.41,4.5549
COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1,4.56,0.006,,,,578.23,1,8,7,158.9983,129.06,4.56182
COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1,3.96,0.022,,,,579.22,1,9,7,156.7933,141.95,3.95682
COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)cc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1,4.87,0.003,,,,592.24,1,8,7,163.7353,129.06,4.87024
COc1cc(N2C(=O)N(c3ccc(-c4ccc(C(=O)O)cc4C)nc3)C(=O)C23CCN(Cc2ncccc2C)CC3)ncn1,4.27,0.013,,,,593.24,1,9,7,161.5303,141.95,4.26524
COc1cc(N2C(=O)N(Cc3c(F)cc(F)cc3F)c3ncccc3S2(=O)=O)cnc1OC,3.25,0.007,,,,480.07,0,7,5,109.1378,101.93,3.2466
COc1cc(N2CC(NC(=O)c3cc4c(C)n(C)nc4cn3)C2)c(Cl)cn1,1.95,0.017,,,,386.13,1,7,4,102.5122,85.17,1.95232
COc1cc(N2CC(NC(=O)c3ccc4nc(C)cc(C)c4c3)C2)c(Cl)cn1,3.53,0.002,,,,396.14,1,5,4,110.4832,67.35,3.52724
COc1cc(N2CC(NC(=O)c3ccc4nn(C)c(C)c4c3N)C2)c(Cl)cn1,2.14,0.045,,,,400.14,2,7,4,109.1296,98.3,2.13952
COc1cc(N2CC(NC(=O)c3ccc4nnc(C)c(C)c4c3)C2)c(Cl)cn1,2.92,0.038,,,,397.13,1,6,4,108.2782,80.24,2.92224
COc1cc(N2CC(NC(=O)c3cn4c(C)c(C)nc4cn3)C2)c(Cl)cn1,2.02,0.045,,,,386.13,1,7,4,101.7272,84.65,2.02174
COc1cc(N2CC(Nc3ncnc4c3ccc3nn(C)c(C)c34)C2)c(Cl)cn1,3.18,0.007,,,,409.14,1,8,4,113.9697,80.99,3.18262
COc1cc(N2CC3CN(CCO)CC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,3.08,0.05,,,,521.19,2,10,7,141.9045,100.28,3.0786
COc1cc(N2CC3CNCC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,,,13.8,35.11134,,477.17,2,9,5,131.2484,88.84,3.3739
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1,5.02,0.01,,,,613.26,2,10,9,169.6702,102.93,5.0241
COc1cc(N2CCN(C(=O)C(C)O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,,,12.59,32.032737,,507.18,2,9,6,137.9785,108.12,3.2263
COc1cc(N2CCN(C(=O)C3CCCCC3C(=O)NC3(C#N)CC3)C(C)C2)ccc1C1CC1,3.59,0.081,25,63.6075,,464.28,1,5,6,129.5257,85.67,3.58848
COc1cc(N2CCN(C(=O)CO)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,,,12.3,31.29489,,493.16,2,9,6,133.3835,108.12,2.8378
COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,3.87,0.033,6.9,17.55567,,477.17,1,8,5,131.9717,87.89,3.8654
COc1cc(N2CCN(CC(C)O)CC2)ccc1Nc1ncc2ccc(-c3ccccc3N(C)S(C)(=O)=O)n2n1,3.05,0.17,,,,565.25,2,10,9,158.2803,115.54,3.0471
COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(O)C1CC1,,,22.91,58.289913,,468.09,1,7,7,126.4408,73.58,4.9259
COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(OP(=O)(O)O)C1CC1,,,12.3,31.29489,,548.06,2,8,9,137.3511,120.11,5.0429
COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC1(OP(=O)(O)O)CC(F)(F)C1,5.43,0.003,,,,584.04,2,8,8,137.7511,120.11,5.4322
COc1cc(NC(=O)C(N)CC(C)C)ccc1-c1cn[nH]c1,2.4,0.18,,,,302.17,3,4,6,86.6358,93.03,2.3972
COc1cc(NC(=O)C(N)CC(C)C)ccc1-c1cnco1,2.66,0.063,,,,303.16,2,5,6,84.5511,90.38,2.6621
COc1cc(NC(=O)c2ccccn2)ccc1Cl,3,0.022,,,,262.05,1,3,3,70.1942,51.22,2.9959
COc1cc(NC(=O)c2ccccn2)ccc1F,2.48,0.051,,,,246.08,1,3,3,65.1422,51.22,2.4816
COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OC)c1,5.22,0.002,,,,386.16,2,4,7,114.9809,63.35,5.2212
COc1cc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)cc(OCCO)c1,4.58,0.01,,,,416.17,3,5,9,121.0097,83.58,4.5837
COc1cc(NC2CN(CCCF)C2)ccc1C1c2ccc3[nH]ncc3c2CC(C)N1CC(C)(C)F,5.11,0.14,,,,497.3,2,5,9,140.4324,56.42,5.1113
COc1cc(NC2CN(CCCF)C2)ccc1C1c2ccc3[nH]ncc3c2CC(C)N1CC(C)(F)F,5.02,0.043,,,,501.27,2,5,9,135.8664,56.42,5.0184
COc1cc(NC2CN(CCCF)C2)ccc1C1c2ccc3[nH]ncc3c2CC(C)N1CC(F)(F)CO,3.99,0.23,,,,517.27,3,6,10,137.2782,76.65,3.9908
COc1cc(NC2CN(CCCF)C2)ccc1C1c2ccc3[nH]ncc3c2CC(C)N1CC(F)(F)F,4.93,0.06,,,,505.25,2,5,8,131.3004,56.42,4.9255
COc1cc(NC2CN(CCCF)C2)ccc1C1c2ccc3[nH]ncc3c2CC(C)N1CC(F)F,4.63,0.12,,,,487.26,2,5,9,131.2494,56.42,4.6283
COc1cc(NC2CN(CCCF)C2)ccc1C1c2ccc3[nH]ncc3c2CC(C)N1CC1(F)CC1,4.87,0.34,,,,495.28,2,5,9,138.3184,56.42,4.8653
COc1cc(Nc2nc(N3CC(C)NC(C)C3)ncc2F)ccc1NC(=O)c1ccc(C2=CCCC2)s1,5.44,0.076,,,,522.22,3,8,7,146.6396,91.41,5.4356
COc1cc(Nc2nc3c(cc2F)ncn3C(CO)c2ccc(F)cn2)n[nH]1,2.16,0.15,,,,387.13,3,8,6,95.3282,113.77,2.1615
COc1cc(NS(C)(=O)=O)cc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)c1,5.54,0.0019,,,,646.08,1,8,13,150.036,127.1,5.5379
COc1cc(OC)c(C=CS(=O)(=O)Nc2ccc(OC)c(N)c2)c(OC)c1,2.72,0.0033,,,,394.12,2,7,8,105.0809,109.11,2.7158
COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OCC(O)CN4CCN(C)CC4)c(C)c3)oc2c1,3.08,0.17,,,,482.24,1,8,8,135.9368,84.61,3.08114
COc1cc(OC)cc(C(=O)Nc2ccc(C)c(C(=O)Nc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3)c2)c1,4.8,0.032,,,,581.28,3,9,9,168.0981,120.95,4.80222
COc1cc(OC)nc(-c2nc(N3CCC(NC(=O)c4[nH]c(C)c(Cl)c4Cl)C(OC)C3)sc2C(=O)O)n1,3.28,0.036,,,,570.09,3,10,8,137.6342,151.79,3.28252
COc1cc(OC2CN(CCCF)C2)ccc1C1c2ccc3[nH]ncc3c2CC(C)N1CC1(F)CC1,4.83,0.11,,,,496.26,1,5,9,135.3237,53.62,4.8322
COc1cc(OCc2cccc(OCc3ccccc3)c2)c2cc(-c3cn4nc(OC)sc4n3)oc2c1,6.38,0.004,,,,513.14,0,9,9,140.724,80.25,6.3792
COc1cc(OCc2ccnc(N)c2Cl)cc2sc(NC3CCCCC3O)nc12,4.23,0.013,,,,434.12,3,8,6,116.0489,102.52,4.2299
COc1cc(OCc2ccnc(N)n2)c(Cl)c2sc(NC3CCCCC3O)nc12,3.62,0.028,,,,435.11,3,9,6,113.8439,115.41,3.6249
COc1cc(OCc2ccnc(Nc3cnn(C)c3)n2)cc2sc(NC3CCCCC3O)nc12,3.87,-4.3875,,,,481.19,3,11,8,130.9122,119.24,3.8664
COc1cc(OCCN2CC(CF)C2)ccc1C1c2ccc3[nH]ncc3c2CC(C)N1CC(C)(C)F,4.94,0.065,,,,498.28,1,5,9,137.3897,53.62,4.9357
COc1cc(OCCN2CC(CF)C2)ccc1C1c2ccc3[nH]ncc3c2CC(C)N1CC(C)C,4.84,0.52,,,,480.29,1,5,9,137.0407,53.62,4.8436
COc1cc(OCCN2CC(CF)C2)ccc1C1c2ccc3[nH]ncc3c2CC(C)N1CC1(F)CC1,4.69,0.21,,,,496.26,1,5,9,135.2757,53.62,4.6897
COc1cc(OCCN2CC(CF)C2)ccc1C1c2ccc3[nH]ncc3c2CC(C)N1CC1(F)COC1,3.93,0.25,,,,512.26,1,6,9,136.8607,62.85,3.9261
COc1cc(OCCNCCCF)ccc1C1c2ccc3[nH]ncc3c2CC(C)N1CC1(F)CC1,4.74,0.18,,,,484.26,2,5,11,132.8324,62.41,4.7376
COc1cc2[nH]c(=O)c(C(C)Nc3ncc(C#N)c(OC)n3)cc2cc1Cl,3.03,0.0144,,,,385.09,2,7,5,101.4674,112.92,3.03348
COc1cc2[nH]c(-c3ccc(N4CCCCC4)cc3)c(C)c(=O)c2cc1F,4.64,0.012,,,,366.17,1,3,3,107.3157,45.33,4.64152
COc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(Cl)c(Cl)c3)c2cc1N1CCN(C)CC1,4.14,0.036,,,,459.12,3,5,4,125.7032,87.94,4.35087
COc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(Cl)cc3Cl)c2cc1N1CCN(C)CC1,,0.032,,,,459.12,3,5,4,125.7032,87.94,4.35087
COc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,3.12,0.25,,,,427.18,3,5,4,115.5992,87.94,3.32227
COc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(F)cc3F)c2cc1OC,3.37,0.056,,,,359.11,3,4,4,92.4412,90.69,3.57907
COc1cc2[nH]cc(C(=N)O)c(=Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1,,0.045,,,,459.12,3,5,4,125.7032,87.94,4.35087
COc1cc2[nH]ncc2c2c1C(c1ccc(NC3CN(CCCF)C3)cn1)N(CC(F)(F)F)C(C)C2,4.32,0.32,,,,506.24,2,6,8,129.0954,69.31,4.3205
COc1cc2c(c(OC)n1)C1(O)C(O)C(CN(C)C)C(c3ccccc3)C1(c1ccc(C#N)cc1)O2,2.78,0.332,,,,487.21,2,8,6,131.9346,108.07,2.78208
COc1cc2c(-c3cnc(-c4ccc[nH]4)o3)c[nH]c2cc1Br,4.59,0.003,,,,357.01,2,3,3,87.8344,66.84,4.5891
COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccn3)c12,,,3.24,8.243532,,415.16,1,7,4,117.4327,98.83,4.16254
COc1cc2c(cc1F)ncc(=O)n2CC(N)C1CCC(NCc2ncc3c(n2)NC(=O)CO3)CC1,1.34,0.56,,,,497.22,3,10,7,129.2308,146.28,1.341
COc1cc2c(cc1OC)C(=O)C(CC1(F)CCN(Cc3ccccc3F)CC1)C2,4.59,0.022,,,,415.2,0,4,6,110.4375,38.77,4.5923
COc1cc2c(cc1OC)-c1c(-c3cccnc3)nc(C)n1CC2,3.49,,0.4,1.01772,,321.15,0,5,3,92.439,49.17,3.49382
COc1cc2c(cc1OC)-c1c(-c3cccnc3)ncn1CC2,3.19,,1.7,4.32531,,307.13,0,5,3,87.702,49.17,3.1854
COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)N(C)C(C)(C)C)s3)ncn1CC2,4.12,,66,167.9238,,426.17,0,7,4,117.4255,69.48,4.1174
COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)NC4CCOCC4)s3)ncn1CC2,3.16,,1.4,3.56202,,440.15,1,8,5,116.8862,87.5,3.1557
COc1cc2c(cc1OC)-c1c(-c3cnco3)ncn1CC2,2.78,,25,63.6075,,297.11,0,6,3,79.968,62.31,2.7784
COc1cc2c(cc1OC)-c1c(-c3cncs3)nc(C)n1CC2,3.56,,7.5,19.08225,,327.1,0,6,3,90.316,49.17,3.55532
COc1cc2c(cc1OC)CN(c1nc(N3CCCN(C(=O)N4CC(O)C(O)C4)CC3)nc3cc(OC)c(OC)cc13)CC2,1.9,0.03,,,,608.3,2,11,6,164.3276,133.19,1.8964
COc1cc2c(cc1OCC(O)CO)Cc1c(NCc3c(Cl)cccc3Cl)n[nH]c1-2,3.64,0.13,,,,449.09,4,6,8,115.758,99.63,3.6404
COc1cc2c(ccc(=O)n2CCN2CCC(NCc3cc4c(cn3)OCCO4)CC2)cn1,1.83,0.17,,,,451.22,1,9,7,124.0837,90.74,1.8255
COc1cc2c(N=c3cc(CC(O)=Nc4cccc(F)c4)[nH][nH]3)ncnc2cc1OCCCN1CCCC1CO,,0.05,,,,549.25,4,8,11,148.077,144.24,3.7224
COc1cc2c(N=c3cc(CC(O)=Nc4cccc(F)c4F)[nH][nH]3)ncnc2cc1OCCCN1CCCC1CO,3.79,0.15,,,,567.24,4,8,11,148.035,144.24,3.8615
COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCCC(C)C1,6.75,0.015,,,,615.2,1,7,11,156.8855,89.99,6.7546
COc1cc2c(Oc3ccc(NS(=O)(=O)c4cc(F)ccc4F)cc3F)ccnc2cc1OCCCN1CCN(C)CC1,5.27,0.009,,,,616.2,1,8,11,155.9845,93.23,5.2701
COc1cc2cc(c1Cl)N(C)C(=O)CC(OC(=O)C(C)N(C)C(=O)CCSSCCCC(=O)NCCC(=O)N(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)CC(=O)N(C)CC(=O)N(C)CC(=O)N(C)CC(=O)NC(C)C(=O)NC(CCCNC(=N)N)C(=O)NC(CC(=O)O)C(=O)NC1CSCCC(=O)N3CN4CN(C3)C(=O)CCSCC(NC(=O)C(CC(C)C)NC(=O)C3CCCN3C(=O)C(CC(N)=O)NC(=O)C(C(C)C)NC(=O)C(CC(C)C)NC(=O)C3CCCN3C1=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1c[nH]cn1)C(=O)N1CCCC1C(=O)NC(CC(=O)O)C(=O)NC(CC1CCc3ccccc31)C(=O)NC(CCCCNC(=N)N)C(=O)NC(C(N)=O)CSCCC4=O)C1(C)OC1C(C)C1CC(O)(NC(=O)O1)C(OC)C=CC=C(C)C2,,0.44,,,,3988.84,29,55,70,1011.5684,1260.29,-6.70266
COc1cc2ccc(Br)cc2cc1C(c1cccc(C)c1)C(O)(CCN(C)C)c1cccc2c1OCCO2,6.66,,,,,575.17,1,5,8,155.7218,51.16,6.66192
COc1cc2ccc(Br)cc2cc1C(c1cccc(C)c1)C(O)(CCN(C)C)c1cccc2c1OCO2,6.62,,,,,561.15,1,5,8,150.8548,51.16,6.61942
COc1cc2ccc(Br)cc2cc1C(c1cccc(OC)c1F)C(O)(CCN(C)C)c1cccc2c1CCC2,7.22,,,,,591.18,1,4,9,158.5298,41.93,7.2187
COc1cc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1ccc2occc2c1,7.33,,,,,543.14,1,4,8,149.7668,45.84,7.3285
COc1cc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2c1CCC2,7.07,,,,,543.18,1,3,8,152.0198,32.7,7.071
COc1cc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2c1CCN2C,6.57,0.014,,,,558.19,1,4,8,156.9688,35.94,6.5746
COc1cc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccoc12,7.33,,,,,543.14,1,4,8,149.7668,45.84,7.3285
COc1cc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccsc12,7.8,,,,,559.12,1,4,8,155.3778,32.7,7.797
COc1cc2ccc(Br)cc2cc1C(c1ccnc(OC)c1OC)C(O)(CCN(C)C)c1cc2ccccc2o1,6.74,,,,,604.16,1,7,10,160.6658,77.19,6.7407
COc1cc2ccc(Br)cc2cc1C(c1ccnc(OC)c1OC)C(O)(CCN(C)C)c1ccc2occc2c1,6.74,,,,,604.16,1,7,10,160.6658,77.19,6.7407
COc1cc2ccc(Br)cc2cc1C(c1ccnc(OC)c1OC)C(O)(CCN(C)C)c1cccc2ccoc12,6.74,0.0014,,,,604.16,1,7,10,160.6658,77.19,6.7407
COc1cc2ccc(Br)cc2cc1C(c1ccnc(OC)c1OC)C(O)(CCN(C)C)c1ccnc2c1OCCO2,5.16,0.0004,,,,623.16,1,9,10,159.6788,95.4,5.1607
COc1cc2ccc(C#N)cc2cc1C(c1cccc(C)c1)C(O)(CCN(C)C)c1cccc2c1OCO2,5.73,0.0002,,,,508.24,1,6,8,147.8698,74.95,5.7286
COc1cc2ccc(C#N)cc2cc1C(c1cccc(F)c1)C(O)(CCN(C)C)c1cc2ccccc2o1,6.58,,,,,508.22,1,5,8,146.7398,69.63,6.57678
COc1cc2ccc(C#N)cc2cc1C(c1cccc(F)c1)C(O)(CCN(C)C)c1cccc2ccoc12,6.58,,,,,508.22,1,5,8,146.7398,69.63,6.57678
COc1cc2ccc(C#N)cc2cc1C(c1ccnc(OC)c1OC)C(O)(CCN(C)C)c1cccc2c1OCC2,5.04,0.0057,,,,553.26,1,8,10,157.1078,97.07,5.03858
COc1cc2ccnc(Oc3ccc(F)cc3)c2cc1OC,4.18,0.98,,,,299.1,0,4,4,81.321,40.58,4.1834
COc1cc2nc(N3CCc4c(cccc4NS(C)(=O)=O)C3)[nH]c(=N)c2c(-c2ccccn2)c1OC,,0.07,,,,506.17,3,8,6,137.9459,133.29,3.05577
COc1cc2nc(N3CCCN(C(=O)N4CCOCC4)CC3)cc(N)c2c(-c2ccc(F)cc2)c1OC,3.6,0.06,,,,509.24,1,7,4,140.8444,93.39,3.6046
COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)[nH]c(=N)c2cc1OC,,0.1,,,,387.19,2,7,4,102.8194,103.77,0.88717
COc1cc2ncc(C(=O)N(C)C)c(Nc3ccc(Cl)cc3F)c2cc1OC,4.49,0.066,,,,403.11,1,5,5,107.5572,63.69,4.4899
COc1cc2ncc(C(N)=O)c(Nc3ccc(Cl)cc3F)c2cc1OC,3.89,0.034,,,,375.08,2,5,5,98.0576,86.47,3.887
COc1cc2nccc(Oc3ccc(C(=O)Nc4ccccn4)cc3)c2cc1NC(=O)C#CCCN1CCOCC1,4.35,0.021,,,,551.22,2,8,8,155.2829,114.91,4.3472
COc1cc2nccc(Oc3ccc4c(C(=O)Nc5ccc(Cl)cc5)cccc4c3)c2cc1OC,7.1,0.007,,,,484.12,1,5,6,138.2742,69.68,7.1032
COc1cc2nccc(Oc3ccc4c(c3)OCCN4C(=O)Nc3ccc(Cl)cc3)c2cc1OC,6.13,0.008,,,,491.12,1,6,5,134.6747,82.15,6.1286
COc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OC,1.87,0.133,,,,349.13,1,9,4,95.2024,113.86,1.8719
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCCC1C(N)=O,3.62,0.05,,,,429.14,2,6,6,113.4091,93.37,3.6242
COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(CC(N)=O)CC1,3.5,0.047,,,,459.15,2,7,7,120.0671,102.6,3.503
COc1cc2nnc(C(=N)O)c(Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1,2.68,0.071,,,,424.2,3,7,5,119.6772,97.6,3.46469
COc1cc2nnc(C(=N)O)c(Nc3cc(C)ccc3F)c2cc1OC,2.94,0.031,,,,356.13,3,6,5,96.5192,100.35,3.72149
COc1cc2nnc(C(=N)O)c(Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1,2.68,0.063,,,,424.2,3,7,5,119.6772,97.6,3.46469
COc1cc2nnc(C(=N)O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,,0.096,,,,428.18,3,7,5,114.8982,97.6,3.29537
COc1cc2nnc(C(=N)O)c(Nc3cccc(Cl)c3Cl)c2cc1OC,3.8,0.012,,,,392.04,3,6,5,101.8442,100.35,4.58077
COc1cc2nnc(C(=N)O)c(Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1,,0.078,,,,444.15,3,7,5,119.9502,97.6,3.80967
COc1cc2nnc(C(=N)O)c(Nc3cccc(Cl)c3F)c2cc1OC,,0.022,,,,376.07,3,6,5,96.7922,100.35,4.06647
COc1ccc(C#N)cc1Oc1ncnc(N2CCC(Oc3ncc(F)c(=N)[nH]3)CC2)c1F,2.85,0.55,,,,455.15,2,9,6,110.0364,133.03,2.67775
COc1ccc(C(=O)c2sc3nc(C)cc(C)c3c2N)cc1,3.73,0.005,,,,312.09,1,5,3,89.9329,65.21,3.73494
COc1ccc(C(=O)c2sc3nnc(C)c(C)c3c2N)cc1,3.13,0.005,,,,313.09,1,6,3,87.7279,78.1,3.12994
COc1ccc(C(=O)NC2CC2)c(OCC(O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1,3.45,,15,38.1645,,486.19,2,6,8,129.173,80.26,3.4502
COc1ccc(C(=O)NCc2cc(C(C)C)no2)cc1OC1CCN(C)CC1,3.21,0.67,,,,387.22,1,6,7,105.9032,76.83,3.2096
COc1ccc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1NS(C)(=O)=O,5.54,0.0025,,,,646.08,1,8,13,150.036,127.1,5.5379
COc1ccc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OC,6.18,0.0015,,,,583.1,0,7,12,138.1215,90.16,6.175
COc1ccc(C(CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cc1F,3.47,0.05,,,,456.22,2,5,9,120.9895,95,3.4736
COc1ccc(C(CC(=O)O)N2CCN(CCCc3ccc4c(n3)NCCC4)C2=O)cn1,2.73,0.12,,,,439.22,2,6,9,118.8265,107.89,2.7295
COc1ccc(C(CC(=O)O)N2CCN(CCCc3nc4c(cc3C)CCCN4)C2=O)cn1,3.04,0.22,,,,453.24,2,6,9,123.5635,107.89,3.03792
COc1ccc(C(CCCN)(c2ccccc2)c2ccccc2)cc1,4.77,0.093,0.5,1.27215,,331.19,1,2,7,104.0484,35.25,4.7685
COc1ccc(C(F)(F)F)cc1COc1ccc(CCC(=O)O)cc1C,4.62,0.001,,,,368.12,1,3,7,89.4638,55.76,4.61862
COc1ccc(C(Oc2ccc3c(cnn3-c3ccc(F)cc3)c2)C(C)NC(=O)C2CC2)cn1,4.6,0.0015,,,,460.19,1,6,8,125.5147,78.27,4.603
COc1ccc(C(SCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1,4.13,0.093,6.2,15.77466,,393.14,2,4,8,113.8292,72.55,4.1322
COc1ccc(C)c(Nc2ncc3ccn(-c4ccccn4)c3n2)c1,,,102.33,260.358219,,331.14,1,6,4,97.6737,64.86,3.87612
COc1ccc(C=C2NC(=O)NC2=O)cc1,,,39.81,101.288583,,218.07,2,3,2,57.6454,67.43,0.8755
COc1ccc(C23c4ccccc4C(=O)N2CCN3C(=O)c2ccc(F)c(F)c2)cc1,3.79,0.037,,,,420.13,0,3,3,108.647,49.85,3.7863
COc1ccc(-c2c(C(C)C)nc3cnc(-c4cccc(C(F)(F)F)c4)cn23)cc1O,5.92,,,,,427.15,1,5,4,111.1668,59.65,5.9197
COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1F,4.32,0.008,,,,357.09,0,4,2,79.367,39.42,4.31874
COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1,4.04,0.006,,,,321.11,0,4,2,79.451,39.42,4.04054
COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)cc1F,4.18,0.013,,,,339.1,0,4,2,79.409,39.42,4.17964
COc1ccc(-c2c(-c3nc(C)n4ncnc(N5CCC5)c34)cnn2C)c(C)c1,3.03,0.23,,,,389.2,0,8,4,111.276,73.37,3.02734
COc1ccc(-c2c(CO)n(C)c3ccc(S(C)(=O)=O)cc23)cn1,2.14,0.026,,,,346.1,1,6,4,91.7346,81.42,2.1447
COc1ccc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1,5.8,0.1,,,,462.1,1,5,6,114.8808,56.51,5.8045
COc1ccc(-c2c(Nc3ccccn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1,6.46,0.015,,,,489.22,2,6,6,147.2014,84.31,6.4612
COc1ccc(-c2cc(=O)[nH]c(=S)n2CC(=O)NCCN)c(OC)c1,0.66,0.9,,,,364.12,3,7,7,96.4908,111.37,0.66499
COc1ccc(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c(OC)c1,1.08,0.5,,,,321.08,2,6,5,83.6211,99.34,1.07539
COc1ccc(-c2cc(=O)[nH]c(=S)n2CCN)c(OC)c1,1.55,0.7,2.9,7.37847,,307.1,2,6,5,83.4811,82.27,1.54879
COc1ccc(-c2cc(=O)[nH]c(=S)n2CCO)c(OC)c1,1.58,0.5,,,,308.08,2,6,5,81.5125,76.48,1.58239
COc1ccc(-c2cc(C(N)=O)nc3cc(COc4ccc(C(F)(F)F)nc4)nn23)c(F)c1,3.64,0.03,,,,461.11,1,7,6,107.0219,104.63,3.6357
COc1ccc(-c2cc(C(N)=O)nc3cc(COc4ccnc(C(F)(F)F)c4)nn23)c(F)c1,3.64,0.03,,,,461.11,1,7,6,107.0219,104.63,3.6357
COc1ccc(-c2cc(C(N)=O)nc3cc(COc4ccnc(C)c4)nn23)c(F)c1,2.93,0.03,,,,407.14,1,7,6,106.7569,104.63,2.92532
COc1ccc(-c2cc(C(N)=O)nc3cc(COc4cnc(C)nc4)sc23)cc1,3.75,0.01,,,,406.11,1,7,6,111.2269,100.22,3.74822
COc1ccc(-c2cc(-c3ccc(S(C)(=O)=O)cc3)cnc2N)cn1,2.8,0.1,,,,355.1,1,6,4,96.9782,95.17,2.8049
COc1ccc(-c2cc(CCC(C)(C(=O)NO)S(C)(=O)=O)on2)c(F)c1,1.73,0.072,,,,386.09,2,7,7,89.948,118.73,1.7306
COc1ccc(-c2cc3c(NC4CCC(C)(N)C4(C)C)c(C(N)=O)cnn3c2)cn1,2.82,0.1,,,,408.23,3,7,5,116.511,120.56,2.8217
COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCC(N(Cc4ccccc4)C(C)=O)CC3)cc2)cc1,4.7,0.015,,,,550.21,2,5,10,148.5873,113.01,4.7012
COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCC(N4C(=O)CN=C4O)CC3)cc2)cc1,2.2,0.099,,,,501.16,3,6,8,127.6981,145.6,2.4087
COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCC(N4CCN=C4O)CC3)cc2)cc1,2.68,0.01,,,,487.18,3,6,8,127.5581,128.53,2.8821
COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCC(Nc4ccccc4)CC3)cc2)cc1,,0.007,,,,494.19,3,5,9,135.986,104.73,4.7646
COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N(C)S(C)(=O)=O)C3)cc2)cc1,2.54,0.006,,,,510.15,2,6,9,128.5281,130.08,2.5439
COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N(Cc4ccccc4)C(C)=O)C3)cc2)cc1,,0.006,,,,550.21,2,5,10,148.5873,113.01,4.7012
COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(N4CCOC4=O)C3)cc2)cc1,,0.024,,,,488.16,2,6,8,123.9753,122.24,3.1047
COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCC(Nc4ccccc4)C3)cc2)cc1,4.76,0.002,,,,494.19,3,5,9,135.986,104.73,4.7646
COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)C3CCCCC3)cc2)cc1,3.67,0.003,,,,403.15,2,4,7,106.7503,92.7,3.674
COc1ccc(-c2ccc3c(c2)CN(c2cccc(CC#N)c2)C3=O)cc1OC,4.6,,26,66.1518,,384.15,0,4,5,111.2545,62.56,4.59728
COc1ccc(-c2ccc3c(N4CCOCC4)nc(N4CC(C)OC(C)C4)nc3n2)cc1CO,2.64,0.08,,,,465.24,1,9,5,130.4978,93.07,2.6429
COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1C(=O)N(C)C,2.85,,4.27,10.864161,,506.26,0,9,5,142.5925,93.15,2.8524
COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1C(C)O,3.2,,38.02,96.734286,,479.25,1,9,5,135.2088,93.07,3.2039
COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1C(N)=O,2.25,,33.2,84.47076,,478.23,1,9,5,133.0929,115.93,2.2495
COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1CO,2.64,,36.4,92.61252,,465.24,1,9,5,130.4978,93.07,2.6429
COc1ccc(-c2ccn(CCC(C)(C(=O)NO)S(C)(=O)=O)c(=O)c2)c(F)c1,1.36,0.31,,,,412.11,2,7,7,100.443,114.7,1.3618
COc1ccc(-c2cn(CCC(C)(C(=O)NO)S(C)(=O)=O)nn2)c(F)c1,0.79,0.085,,,,386.11,2,8,7,89.763,123.41,0.7916
COc1ccc(-c2cnc3[nH]cc(C(=O)NC(C)CO)c3n2)cc1OC,1.75,0.04,,,,356.15,3,6,6,96.4427,109.36,1.7527
COc1ccc(-c2cnc3[nH]cc(C(O)=NC(C)CO)c3n2)cc1OC,1.75,0.04,,,,356.15,3,6,6,98.1423,112.85,2.3275
COc1ccc(-c2cnc3cnc(-c4cccc(C(C)C)c4)cn23)cc1OC,5.2,0.0002,,,,373.18,0,5,5,111.052,48.65,5.2039
COc1ccc(-c2cnccc2-c2cnc(NC(=O)C(C)C)s2)c(C(F)(F)F)c1,5.49,,,,,421.11,1,5,5,105.8027,64.11,5.494
COc1ccc(-c2nn3c(-c4ccccn4)nnc3s2)cc1OC,2.93,0.063,,,,339.08,0,8,4,90.43,74.43,2.932
COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1,2.48,0.26,11,27.9873,,462.19,0,8,7,121.5765,90.16,2.4808
COc1ccc(CC2(O)c3ccccc3C3=NCCN32)cc1,2.16,0.1,,,,294.14,1,4,3,85.1468,45.06,2.1588
COc1ccc(Cc2cc(C34OCC(CO)(O3)C(O)C(O)C4O)ccc2C)cc1,0.62,0.00206,2.1,5.34303,,402.17,4,7,5,103.5312,108.61,0.62142
COc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2C)cc1,1.11,,3.4,8.65062,,374.17,4,6,5,99.6992,99.38,1.10932
COc1ccc(Cc2cc(C3OC4(COC4)C(O)C(O)C3O)ccc2C)cc1,1.52,,44,111.9492,,386.17,3,6,4,102.3754,88.38,1.51742
COc1ccc(CC2CCOC3(CCN(Cc4ccc(COc5ccc(CCC(=O)O)cc5)cc4)CC3)C2)cc1.Cl,6.3,0.007,,,,579.28,1,5,11,163.0368,68.23,6.7171
COc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1,2.92,,59.3,150.87699,,335.12,0,6,4,89.771,65.2,2.9248
COc1ccc(CCN2CCN(c3ccccc3-c3cc(C(=O)NCCCN4CCCC4)ccn3)CC2)cc1,4.34,0.34,,,,527.33,1,6,11,157.6482,60.94,4.3376
COc1ccc(Cl)cc1-c1cc(=O)[nH]c(=S)n1CC(N)=O,1.72,0.376,,,,325.03,2,5,4,82.0791,90.11,1.72019
COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1,2.76,0.009,,,,309.1,1,4,4,87.2633,68.53,2.7566
COc1ccc(CN2CCN(c3c(NS(=O)(=O)c4c(C)noc4C)c(=O)c3=O)CC2)cc1,1.02,0.018,,,,460.14,1,9,7,118.6235,122.05,1.01904
COc1ccc(CN2CCOC(COc3cccc(F)c3)C2)cc1Cl,3.77,0.006,,,,365.12,0,4,6,94.916,30.93,3.7675
COc1ccc(CN2CCOC(COc3ccccc3)C2)cc1Cl,3.63,0.01,,,,347.13,0,4,6,94.958,30.93,3.6284
COc1ccc(CN2CCOC(COc3ccccc3)C2)cc1F,3.11,0.031,,,,331.16,0,4,6,89.906,30.93,3.1141
COc1ccc(Cn2nnc3ncc(-c4ccc(F)cc4)nc32)cc1,3.08,,141,358.7463,,335.12,0,6,4,90.608,65.72,3.0843
COc1ccc(Cn2nnc3ncc(-c4cnn(C)c4)nc32)cc1,1.68,,38.5,97.95555,,321.13,0,8,4,87.416,83.54,1.6787
COc1ccc(CNC(=O)c2cc(C#CC(C)(C)NC(C)=O)cnc2NCc2ccc3c(c2)OCO3)cc1Cl,4.28,0.01,,,,548.18,3,7,8,148.0766,110.81,4.2806
COc1ccc(CNC(=O)c2cc(-c3cc(Cl)cc(Cl)c3)cnc2-c2cccnc2)cc1OC,6.06,0.032,,,,493.1,1,5,7,133.6402,73.34,6.0646
COc1ccc(CNC(=O)c2cc(-c3cncc(C)c3)ncc2-c2nccs2)nc1OC,3.92,0.04,,,,447.14,1,8,7,121.8242,99.12,3.91772
COc1ccc(CNC(=O)c2cc(-c3cncc(Cl)c3)cnc2-c2ccccn2)nc1OC,4.2,0.03,,,,461.13,1,7,7,124.2202,99.12,4.2012
COc1ccc(CNC(=O)CSc2nc3cccnc3s2)cc1,,,60.26,153.319518,,345.06,1,6,6,92.9797,64.11,3.1084
COc1ccc(CNc2nccn(-c3cc(C(=O)NC4CC4)ccc3C)c2=O)cc1,3.05,0.24,,,,404.18,2,6,7,115.3799,85.25,3.05382
COc1ccc(CNCC23CC4CC(CC(C4)C2)C3)c(O)c1,3.71,0.044,,,,301.2,2,3,5,86.9705,41.49,3.7068
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1,2.83,0.02,,,,366.17,2,7,7,103.9828,105.51,2.828
COc1ccc(F)c(-c2cc3c(cn2)C(Oc2cccc(C(C4CC4)C(C)C(=O)O)c2)CC3)c1,6.18,0.0013,,,,461.2,1,4,8,126.5798,68.65,6.1769
COc1ccc(F)c(-c2ccc(COc3cccc(C(CC(=O)O)C4CC4)c3)cc2)c1,6.05,0.0005,,,,420.17,1,3,9,116.8798,55.76,6.0486
COc1ccc(F)c(-c2ccc3c(c2)CCC3Oc2cccc(C(C3CC3)C(C)C(=O)O)c2)c1,6.78,0.0001,,,,460.2,1,3,8,128.7848,55.76,6.7819
COc1ccc(F)c(-c2ccc3c(c2)CCC3Oc2cccc(C(C3CC3)C(C)C(=O)O)c2F)c1,6.92,0.0002,,,,478.2,1,3,8,128.7428,55.76,6.921
COc1ccc(F)c(-c2ccc3c(c2)OCC3Oc2cccc(C(CC(=O)O)C3CC3)c2)c1,5.98,0.009,,,,448.17,1,4,8,121.4118,64.99,5.9821
COc1ccc(F)c(-c2cnc3c(c2)CCC3Oc2cccc(C(C3CC3)C(C)C(=O)O)c2)c1,6.18,0.0016,,,,461.2,1,4,8,126.5798,68.65,6.1769
COc1ccc(F)c(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1,,0.01,,,,432.15,0,5,5,111.523,42.66,5.006
COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)cc12,5.25,0.0625,,,,467.2,2,4,5,125.5465,78.45,5.2492
COc1ccc(F)cc1-c1c(F)cnc2[nH]c(C3=CCN(C4CCC(CC(=O)O)CC4)CC3)cc12,5.64,0.041,,,,481.22,2,4,6,130.1635,78.45,5.6393
COc1ccc(F)cc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1,4.87,0.01,,,,414.16,0,5,5,111.565,42.66,4.8669
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(C(=O)O)CC3)cc12,4.65,0.002,,,,366.14,2,3,4,100.9935,75.21,4.6457
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCC(NC(C(=O)O)C(C)C)CC3)cc12,5.01,0.023,,,,437.21,3,4,7,123.0532,87.24,5.0123
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C(=O)CO)CC3)cc12,2.99,0.027,,,,381.15,2,4,4,104.2995,78.45,2.9856
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C4CCC(C(=O)O)CC4)CC3)cc12,5.11,0.0765,,,,449.21,2,4,5,125.5885,78.45,5.1101
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(C4CCC(CC(=O)O)CC4)CC3)cc12,5.5,0.0365,,,,463.23,2,4,6,130.2055,78.45,5.5002
COc1ccc(F)cc1-c1ccnc2[nH]c(C3=CCN(CC(=O)O)CC3)cc12,3.55,0.034,,,,381.15,2,4,5,104.7095,78.45,3.5513
COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1,6.22,0.013,,,,686.34,1,12,14,192.5347,119.98,6.22484
COc1ccc(N(Cc2cccc(C#N)n2)C2CCN(C(C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1,4.53,0.09,,,,551.3,1,8,10,157.5622,118.17,4.525
COc1ccc(N(Cc2cccc(C#N)n2)C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1,5.31,0.16,,,,560.27,1,7,10,157.8572,94.38,5.30672
COc1ccc(N(Cc2cccc(C#N)n2)C2CCN(C(C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1,4.79,0.21,,,,544.3,1,7,10,152.8052,94.38,4.79242
COc1ccc(N(Cc2cccnc2)C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1,5.44,0.07,,,,535.27,1,6,10,153.1422,70.59,5.43504
COc1ccc(N(Cc2cccnc2)C2CCN(C(C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1,4.92,0.14,,,,519.3,1,6,10,148.0902,70.59,4.92074
COc1ccc(N(Cc2ccsc2)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1,4.84,0.91,,,,507.27,1,7,10,146.0092,70.59,4.84314
COc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCN=C(O)c3c(C)ccnc3C)CC2)cc1,5.09,0.05,,,,515.33,1,6,10,154.5688,74.08,5.66486
COc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCN=C(O)c3c(C)ncnc3C)CC2)cc1,4.49,0.79,,,,516.32,1,7,10,152.3638,86.97,5.05986
COc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1,4.96,0.02,,,,540.32,1,7,10,157.5842,94.38,4.96174
COc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(C(=O)NC(C)C)nc3C)CC2)cc1,5.23,0.11,,,,600.38,2,7,12,175.4714,99.69,5.22826
COc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1,5.74,0.08,,,,549.29,1,6,10,157.8792,70.59,5.74346
COc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1,5.23,0.21,,,,533.32,1,6,10,152.8272,70.59,5.22916
COc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)ccnc3C)CC2)cc1,5.09,0.05,,,,515.33,1,6,10,152.8692,70.59,5.09006
COc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)ccnc3Cl)CC2)cc1,5.44,0.12,,,,535.27,1,6,10,153.1422,70.59,5.43504
COc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)ncnc3C)CC2)cc1,4.49,0.54,,,,516.32,1,7,10,150.6642,83.48,4.48506
COc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1,5.16,0.005,,,,471.15,0,7,7,132.779,77.77,5.15598
COc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1OC,5.16,0.008,,,,501.16,0,8,8,139.331,87,5.16458
COc1ccc(-n2c(CCN3C(=O)c4cccc(-c5ccncc5)c4C3=O)nc3ccccc3c2=O)cc1,4.3,0.07,,,,502.16,0,7,6,142.636,94.39,4.295
COc1ccc(-n2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3ccccc3c2=O)cc1,4.02,0.03,,,,483.18,0,7,7,135.169,90.73,4.0202
COc1ccc(-n2c(CCN3C(=O)c4cccc(OC(C)C)c4C3=O)nc3ncccc3c2=O)cc1,3.42,0.17,,,,484.17,0,8,7,132.964,103.62,3.4152
COc1ccc(N2CCN(C(=O)C3CCCCC3C(=O)NC3(C#N)CC3)C(C)C2)cc1OC,2.72,0.39,,,,454.26,1,6,6,124.1027,94.9,2.71968
COc1ccc(N2CCN(C(=O)C3CCCCC3C(=O)NC3(C#N)CC3)C(C)C2)nc1OC,2.11,0.24,,,,455.25,1,7,6,121.8977,107.79,2.11468
COc1ccc(N2CCN(C(=O)C3CCCCC3C(=O)NC3(C#N)CC3)CC2)cc1,2.32,0.46,,,,410.23,1,5,5,112.9557,85.67,2.32258
COc1ccc(N2CCN(C(=O)C3CCCCC3C(=O)NC3(C#N)CC3)CC2)cc1OC,2.33,0.45,,,,440.24,1,6,6,119.5077,94.9,2.33118
COc1ccc(N2CCN(C(=O)C3CCCCC3C(O)=NC3(C#N)CC3)CC2)cc1OC,2.33,0.45,,,,440.24,1,6,6,121.4288,98.39,3.17148
COc1ccc(-n2nc(C#N)c3c2C(=O)N(c2ccc(C4(CN5CCCC5)CC4)cc2)CC3)cc1.O=C(O)C(F)(F)F,4.08,0.32,,,,581.22,1,7,6,146.9303,111.69,4.71618
COC1CCC(n2nc(C)c(C(=O)NC(C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1,4.6,0.073,3.6,9.15948,,490.26,2,6,7,133.6367,102.32,4.59524
COC1CCC(n2nc(C)c(C(O)=NC(C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1,4.6,0.073,,,,490.26,2,6,7,135.3363,105.81,5.17004
COc1ccc(NC(=N)NCCCOc2ccc(F)cc2)cc1,3.24,0.249,,,,317.15,3,3,7,88.8581,66.37,3.23967
COc1ccc(NC(=O)C=CCN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1,4.25,0.008,,,,477.17,2,8,8,133.8284,96.68,4.2532
COc1ccc(NC(=O)C2=C(c3ccc(C)cc3)CC(c3ccc(OCCCC(F)(F)F)cc3)(C(F)(F)F)NC2=O)cc1,7.09,0.008,,,,606.2,2,4,9,147.4414,76.66,7.09492
COc1ccc(NC(=O)c2cc(Oc3cncc(F)c3)cn3ccnc23)nc1,3.32,0.028,,,,379.11,1,7,5,98.2032,90.64,3.3166
COc1ccc(NC(=O)c2ccc(C(=N)N(C)C)cc2F)c(C(=O)Nc2ccc(Cl)cn2)c1,4.27,0.634,,,,469.13,3,5,6,125.0631,107.41,4.27427
COc1ccc(NC(=O)c2ccc(-c3cnc(N4CCCN(C)CC4)nc3)cc2O)cc1Cl,3.91,,,,,467.17,2,7,5,129.417,90.82,3.9054
COc1ccc(NC(=O)c2ccccc2C)nc1,2.65,0.399,,,,242.11,1,3,3,69.9212,51.22,2.65092
COc1ccc(NC(C)=O)c(OCC(N)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1,2.97,,3.5,8.90505,,443.22,2,6,7,119.9051,86.05,2.9685
COc1ccc(Nc2ccnc3cc(-c4cnc(N5CCN(C)CC5)nc4)ccc23)cc1Cl,4.85,0.02,,,,460.18,1,7,5,133.7657,66.41,4.8492
COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)nc3scnc23)cc1OC,5.46,0.0094,,,,527.13,3,9,8,144.8292,135.56,5.4646
COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)[nH]c(=N)n2)cn1,1.05,0.173,,,,485.2,3,10,7,125.9709,153.08,0.87899
COc1ccc(Nc2ncc(CN3CCN(S(C)(=O)=O)CC3)cc2-c2nc(C)nc(N)n2)cn1,1.05,0.173,,,,485.2,2,11,7,127.9729,152.35,1.04862
COc1ccc(OC)c(-c2cc(=O)[nH]c(=S)n2CC(N)=O)c1,1.08,0.6,,,,321.08,2,6,5,83.6211,99.34,1.07539
COc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1,3.2,0.064,,,,300.06,1,5,4,81.2059,74.44,3.1961
COc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCNCC3)c3ccccc32)c2ccccc12,2.96,0.006,7,17.8101,,465.17,1,5,4,128.2815,78.95,2.9628
COc1ccc(S(=O)(=O)N2CCCC2C(=O)Nc2cc(C)cc(C)c2)cc1,3.1,0.007,,,,388.15,1,4,5,104.4535,75.71,3.10384
COc1ccc(S(=O)(=O)Nc2cc(Cl)cc(Cl)c2OC)cc1N1CCNCC1,3.22,0.01,,,,445.06,2,6,6,111.8992,79.9,3.221
COC1CCC2(CC1)Cc1ccc(OCC(C)C)cc1C21N=C(C)C(N)=N1,,,7.24,18.420732,,369.24,1,5,4,108.5864,69.2,3.8374
COc1ccc2c(=O)c(Cl)c(-c3ccc(N4CCCCC4)cc3)[nH]c2c1,4.85,0.012,,,,368.13,1,3,3,107.6307,45.33,4.8474
COc1ccc2c(C(=O)NCc3ccc(F)cc3)c(O)n(O)c(=O)c2c1,2.02,0.001,,,,358.1,3,6,4,91.1795,100.79,2.0221
COc1ccc2c(C)cc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,2.74,0.11,,,,464.24,1,8,7,131.0257,77.85,2.73892
COc1ccc2c(C)nc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,2.13,0.4,,,,465.24,1,9,7,128.8207,90.74,2.13392
COc1ccc2c(c1)c(-c1ccnc3cc(Cl)ccc13)c(C)n2CC(=O)O,4.91,0.003,,,,380.09,1,4,4,106.6098,64.35,4.91152
COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccccc1Br.CS(=O)(=O)O.O,3.4,0.02,,,,591.07,1,8,5,139.0762,140.65,2.0761
COc1ccc2c(c1)CC(C)N(CC(C)C)C2c1ccc(C=CC(=O)O)cc1,4.79,0.02,56,142.4808,,379.21,1,3,6,112.6588,49.77,4.785
COc1ccc2c(c1)CCN(C(=O)C1CCN(c3c(C#N)cnc4ccc(F)cc34)CC1)C2,4.06,0.011,,,,444.2,0,5,3,123.468,69.46,4.05548
COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ccccc3O2)nc1=O,2.69,0.002,,,,392.14,0,7,4,106.037,71.81,2.6938
COc1ccc2c(c1)CCn1c-2cc(OCC2COc3cccnc3O2)nc1=O,2.09,0.009,,,,393.13,0,8,4,103.832,84.7,2.0888
COc1ccc2c(c1)CCn1c-2cc(OCC2COc3ncccc3O2)nc1=O,2.09,0.027,,,,393.13,0,8,4,103.832,84.7,2.0888
COc1ccc2c(c1)CCn1c-2cc(OCC2COCCO2)nc1=O,1.27,0.223,,,,344.14,0,7,4,90.243,71.81,1.2692
COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CO2,1.84,0.18,,,,454.22,1,8,7,122.3707,85.39,1.841
COc1ccc2c(c1)N(CCN1CCC(NCc3cc4c(cn3)OCCO4)CC1)C(=O)CS2,2.55,0.09,,,,470.2,1,8,7,127.5997,76.16,2.5543
COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CC2,1.95,0.04,,,,465.24,2,7,7,128.3314,96.03,1.9545
COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2,1.4,0.11,,,,467.22,2,8,7,125.5054,105.26,1.4007
COc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)OC2,2.13,0.26,,,,467.22,2,8,7,125.1884,105.26,2.1319
COc1ccc2c(c1C(=O)O)OB(O)C1CC21,,0.11,,,,234.07,2,4,2,59.6621,75.99,1.1238
COc1ccc2c(-c3ccnc(NC4CCC(O)CC4)n3)c(C3CC3)nn2n1,2.79,0.05,,,,380.2,2,8,5,104.4255,97.46,2.7877
COc1ccc2c(-c3ccnc(NC4CCC(O)CC4)n3)cnn2n1,1.91,0.15,,,,340.16,2,8,4,92.4505,97.46,1.9103
COc1ccc2c(-c3ccnc(Nc4cccc(C#N)c4)n3)c(CO)nn2n1,2.3,0.01,,,,373.13,2,9,5,100.9275,121.25,2.30248
COc1ccc2c(-c3ccnc(Nc4cccnc4)n3)c(C3CC3)nn2n1,3.21,,,,,359.15,1,8,5,100.0597,90.12,3.2109
COc1ccc2c(-c3ccnc(Nc4cccnc4)n3)c(CO)nn2n1,1.83,0.06,,,,349.13,2,9,5,94.0075,110.35,1.8258
COc1ccc2c(-c3ccnc(Nc4cccnc4)n3)cnn2n1,2.33,0.03,,,,319.12,1,8,4,88.0847,90.12,2.3335
COc1ccc2c(Cc3ccc(C=CC(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1,6.06,,23,58.5189,,496.11,1,5,7,127.0728,85.97,6.0558
COc1ccc2c(ccn2-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)c1,1.47,0.04,,,,435.11,4,8,5,109.2322,113.54,1.4712
COc1ccc2c(CN3CCC(F)(F)C(CCc4ccc(F)cc4)C3)c[nH]c2c1,5.41,0.018,,,,402.19,1,2,6,107.9027,28.26,5.4056
COc1ccc2c(CN3CCC(F)(F)C(CCc4cccc(F)c4)C3)c[nH]c2c1,5.41,0.003,,,,402.19,1,2,6,107.9027,28.26,5.4056
COc1ccc2c(CN3CCOC(COc4ccccc4)C3)c[nH]c2c1,3.46,0.037,,,,352.18,1,4,6,101.8047,46.72,3.4563
COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1.O=S(=O)(O)O,4.27,0.009,,,,530.15,3,9,7,135.8191,162.1,3.61462
COc1ccc2ccc(=O)n(CC(N)C3CCC(NCc4ncc5c(n4)NC(=O)CO5)CC3)c2c1,1.81,0.71,,,,478.23,3,9,7,131.4778,133.39,1.8069
COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,2.43,0.31,,,,450.23,1,8,7,126.2887,77.85,2.4305
COc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,1.83,0.31,,,,451.22,1,9,7,124.0837,90.74,1.8255
COc1ccc2ncc(=O)n(CC(N)C3(F)CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1,1.9,0.68,,,,496.22,3,9,7,131.8268,133.39,1.899
COc1ccc2ncc(=O)n(CC(N)C3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1,1.81,0.7,,,,478.23,3,9,7,131.4778,133.39,1.8069
COc1ccc2ncc(=O)n(CC(N)C3CCC(NCc4ncc5c(n4)NC(=O)CO5)CC3)c2c1,1.2,0.6,,,,479.23,3,10,7,129.2728,146.28,1.2019
COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,1.83,0.57,,,,451.22,1,9,7,124.0837,90.74,1.8255
COc1ccc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,1.22,0.47,,,,452.22,1,10,7,121.8787,103.63,1.2205
COc1ccc2ncc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1,1.39,0.26,,,,464.22,2,9,7,127.2184,110.61,1.3852
COc1ccc2ncc(F)c(C(O)CC3OCC(NCc4ccc5c(c4)OCCO5)CO3)c2c1,3.11,0.11,,,,470.19,2,8,7,121.5815,91.3,3.1085
COc1ccc2ncc(F)c(C(O)CCC3CCN(C4CC(c5cc(F)ccc5F)C4)CC3C(=O)O)c2c1,5.44,0.054,,,,528.22,2,5,8,135.3736,82.89,5.4432
COc1ccc2ncc(F)c(C(O)CCC3CCN(C4CC(c5cc(F)ccc5F)C4)CC3C(=O)O)c2n1,4.84,0.036,,,,529.22,2,6,8,133.1686,95.78,4.8382
COc1ccc2ncc(F)c(C(O)CCC3CCN(C4CC(c5ccccc5)C4)CC3C(=O)O)c2c1,5.17,0.122,,,,492.24,2,5,8,135.4576,82.89,5.165
COc1ccc2ncc(F)c(C(O)CN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,2.23,0.307,,,,469.21,2,9,7,122.5365,101.86,2.2313
COc1ccc2ncc(F)c(CCC3(O)COC4C(NCc5cc6c(cn5)OCCO6)COC43)c2n1,1.56,0.138,,,,498.19,2,10,7,124.6535,117.08,1.5634
COc1ccc2ncc(F)c(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,2.74,0.17,,,,453.22,1,8,7,121.2807,81.63,2.7404
COc1ccc2ncc(F)c(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2n1,2.3,0.06,,,,466.21,2,8,7,124.4154,101.5,2.3001
COc1ccc2nccc(C(O)CCC3CCN(C4CC(c5ccccc5)C4)CC3C(=O)O)c2c1,5.03,0.079,,,,474.25,2,5,8,135.4996,82.89,5.0259
COc1ccc2nccc(NC(=O)C3(O)CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,2.21,0.274,,,,465.2,3,9,6,123.9922,127.72,2.2066
COc1ccc2ncn(-c3cc(OC(C)c4ccccc4C(F)(F)F)c(C(N)=O)s3)c2c1,5.35,0.005,,,,461.1,1,6,6,114.5039,79.37,5.3533
COc1ccc2ncn(-c3cc(OC(C)c4ccccc4Cl)c(C(N)=O)s3)c2c1,4.99,0.005,,,,427.08,1,6,6,114.5119,79.37,4.9879
COc1ccc2nnc(=O)n(CCN3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1,0.78,0.44,,,,465.21,2,10,7,125.0134,123.5,0.7802
COc1cccc(C(=O)COc2ccc(CC3SC(=O)NC3=O)cc2)c1,2.85,0.01,,,,371.08,1,6,7,97.8832,81.7,2.851
COc1cccc(C(=O)NCC(=O)NC(C)c2ccccc2)c1,2.3,0.14,,,,312.15,2,3,6,88.3269,67.43,2.3024
COc1cccc(C2=NC(C(F)(F)F)(C(F)(F)F)c3c(n(-c4ccc(Cl)cc4)c(=O)[nH]c3=O)N2)c1,4.38,0.003,,,,518.06,2,6,3,114.6114,88.48,4.38
COc1cccc(Cc2cc(C)nn(C(C)C(=O)Nc3ccc(Cl)cc3)c2=O)c1,4,0.026,,,,411.13,1,5,6,113.8267,73.22,4.00422
COc1cccc(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c1,4.81,0.073,,,,551.33,1,6,11,164.5682,71.84,4.81428
COc1cccc(CCN2CCN(c3ccccc3-c3cc(C(=O)NCCCN4CCCC4)ccn3)CC2)c1,4.34,0.41,,,,527.33,1,6,11,157.6482,60.94,4.3376
COc1cccc(CCN2CCN(c3ccccc3-c3cccc(C(=O)NCCCN4CCCC4)c3)CC2)c1,4.94,0.1,,,,526.33,1,5,11,159.8532,48.05,4.9426
COc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1,3.19,3.9,,,,274.05,2,2,2,75.9174,57.88,3.1852
COc1cccc(CNC(=O)c2cc(-c3nnn(CC4COC(CO)CO4)n3)cc(C)n2)c1,0.76,0.14,,,,454.2,2,10,8,116.515,133.51,0.75842
COc1cccc(CNC(=O)c2cc(-c3nnn(CC4COC(CO)CO4)n3)nc(C)n2)c1,0.15,0.31,,,,455.19,2,11,8,114.31,146.4,0.15342
COc1cccc(CNC2CCN(c3ccccc3-c3cncc(C(=O)NCCCN4CCCC4)c3)CC2)c1,4.73,0.14,,,,527.33,2,6,11,157.3659,69.73,4.7315
COc1cccc(CNc2nccn(-c3cc(C(=O)NC4CC4)ccc3C)c2=O)c1,3.05,0.08,,,,404.18,2,6,7,115.3799,85.25,3.05382
COc1cccc(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1,,0.01,,,,414.16,0,5,5,111.565,42.66,4.8669
COc1cccc(-n2cc3nc(-c4cccnc4C)n(CC4CCCN(C(C)C)C4)c(=O)c3n2)c1,4.08,0.63,,,,472.26,0,8,6,137.078,78.07,4.08162
COc1cccc(-n2cc3nc(-c4cccnc4C)n(CC4CCCN(CC5CCCO5)C4)c(=O)c3n2)c1,3.85,0.3,,,,514.27,0,9,7,145.783,87.3,3.85222
COc1cccc(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)c1,2.78,0.01,,,,403.18,1,9,5,113.3217,89.7,2.7751
COc1cccc(OC)c1C(=O)C=Cc1ccco1,3.19,0.06,,,,258.09,0,4,5,71.6185,48.67,3.1929
COc1cccc(OC)c1-c1cc(C(=O)NC(CC(C)C)C(=O)O)nn1-c1ccnc2cc(Cl)ccc12,4.99,0.0035,,,,522.17,2,7,9,140.76,115.57,4.9872
COc1cccc(OC)c1-c1cc(C(=O)NC(CCN2CCCCC2)CC(=O)NC2CCC2)nn1C1CCCC1.Cl,4.72,0.09,,,,587.32,2,7,12,162.0809,97.72,5.1374
COc1cccc(OC)c1-c1nc(C(=O)NC(CC(C)C)C(=O)O)cn1-c1cccc2ccccc12,4.94,0.0205,,,,487.21,2,6,9,137.955,102.68,4.9388
COc1cccc2c(-c3c(C)n(CC(=O)O)c4ccc(C)cc34)ccnc12,4.57,0.018,,,,360.15,1,4,4,106.3368,64.35,4.56654
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)N)c1,3.96,0.04,,,,547.11,3,8,9,142.0796,128.34,3.9624
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1,,,40,101.772,,548.1,3,8,9,140.111,122.55,3.996
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2CCCCN2)c1,4.37,0.078,,,,573.13,3,8,9,149.4549,114.35,4.3672
COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1,4.25,0.005,,,,504.07,2,7,8,129.4872,102.32,4.245
COc1ccccc1C(=O)Nc1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1,3.71,,5,12.7215,,483.23,1,7,5,142.7342,79.7,3.70682
COc1ccccc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,3.18,0.027,,,,337.15,1,6,5,94.5852,81.93,3.1819
COc1ccccc1C(=O)Nc1cccc(-c2nncn2C)n1,2.14,0.083,,,,309.12,1,6,4,85.1812,81.93,2.138
COc1ccccc1C(Cn1c(=O)n(C(C)(C)C(=O)O)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1,3.95,0.000172,,,,569.18,1,11,9,148.1978,135.02,3.95332
COc1ccccc1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1,4.73,0.01,,,,396.17,0,5,5,111.607,42.66,4.7278
COc1ccccc1-c1csc(-n2ncc(C#N)c2N)n1,,,54.95,139.809285,,297.07,1,7,3,80.3514,89.75,2.45828
COc1ccccc1-c1nccc(COc2ccccc2CC(Oc2ncnc3sc(-c4ccc(F)cc4)c(-c4ccc(OCCN5CCN(C)CC5)c(Cl)c4C)c23)C(=O)O)n1,8.87,0.0005,,,,874.27,1,12,16,237.9738,132.26,8.87172
COc1ccccc1CNc1nccn(-c2cc(C(=O)NC3CC3)ccc2C)c1=O,3.05,0.12,,,,404.18,2,6,7,115.3799,85.25,3.05382
COc1ccccc1CNCC1CC1c1cc(F)ccc1OC.Cl,3.74,0.18,,,,351.14,1,3,7,95.7487,30.49,4.158
COc1ccccc1NS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1OC,3.15,0.003,,,,413.1,2,6,7,108.9867,106.62,3.1519
COc1ccccc1OCCCCCCN1CC(O)C(O)C(O)C1CO,0.39,0.35,,,,369.22,4,7,10,97.4242,102.62,0.3936
COc1ccccc1SCC(C)CNC1COc2ccccc2SC1,,,51.29,130.497147,,375.13,1,5,7,107.3337,30.49,4.5663
COc1cccn2nc(NC3C4CCC3CN(c3nc(C)ns3)C4)nc12,2.22,0.12,,,,371.15,1,9,4,100.0227,80.47,2.22472
COc1ccnc(-c2nc(N3CCC(NC(=O)c4[nH]c(C)c(Cl)c4Cl)C(OC)C3)sc2C(=O)O)n1,3.27,0.036,,,,540.07,3,9,7,131.0822,142.56,3.27392
COc1ccnc(-c2nnc3n2CC(C)N(C(=O)c2cccc(Cl)c2Cl)C3)c1,3.7,0.174,,,,417.08,0,6,3,105.6025,73.14,3.7
COc1ccnc(CCc2nc3ncc(Br)cc3[nH]2)c1,,,3.2,8.14176,,332.03,1,4,4,79.7857,63.69,2.9092
COc1ccnc(CS(=O)c2nc3ccc(OC(F)F)cc3[nH]2)c1OC,2.88,0.02,,,,383.08,1,6,7,90.1791,86.33,2.8843
COc1ccnc(Oc2ccc3c(c2)c(=O)ncn3Cc2c(F)cc(F)cc2F)c1C(F)(F)F,5.08,0.005,,,,481.09,0,6,5,107.286,66.24,5.0768
COc1ccnc2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3C)c12,2.13,0.27,,,,406.16,1,5,4,110.4967,95.6,2.1273
COC1CN(c2nc(C(=O)N(C)C)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,2.51,0.13,,,,503.08,3,7,6,121.5217,127.86,2.51012
COC1CN(c2nc(C(=O)N3CCOCC3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,2.28,0.14,,,,545.09,3,8,6,130.2267,137.09,2.28072
COC1CN(c2nc(C(=O)NC3COC(C)(C)OC3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,2.69,0.036,,,,589.12,4,9,7,140.7414,155.11,2.68962
COC1CN(c2nc(C(=O)NCC3(C)OCCO3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,2.3,0.032,,,,575.1,4,9,8,136.1464,155.11,2.30112
COC1CN(c2nc(C(=O)NCC3OCCO3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,1.91,0.028,,,,561.09,4,9,8,131.5294,155.11,1.91102
COC1CN(c2nc(C(=O)NCCN3CCCC3=O)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,2.16,0.076,,,,586.12,4,8,9,141.6514,156.96,2.16052
COC1CN(c2nc(C(=O)NCCN3CCOCC3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,1.87,0.054,,,,588.13,4,9,9,143.0964,149.12,1.87032
COC1CN(c2nc(C(=O)NN3CCOCC3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,1.79,0.071,,,,560.1,4,9,7,133.3624,149.12,1.78532
COC1CN(c2nc(C(=O)O)c(C(N)=O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,1.91,0.005,,,,475.05,4,7,6,112.0221,150.64,1.90722
COC1CN(c2nc(C(=O)O)c(C)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.12,0.007,,,,446.06,3,6,5,108.2412,107.55,3.11674
COC1CN(c2nc(C(=O)O)cs2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,2.81,0.022,,,,432.04,3,6,5,103.5042,107.55,2.80832
COC1CN(c2nc(C(C)=O)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.01,0.019,,,,474.05,3,7,6,113.5087,124.62,3.01092
COC1CN(c2nc(C(N)=O)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,1.91,0.043,,,,475.05,4,7,6,112.0221,150.64,1.90722
COC1CN(c2nc(C)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.12,0.018,,,,446.06,3,6,5,108.2412,107.55,3.11674
COC1CN(c2nc(-c3ccccn3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.87,0.003,,,,509.07,3,7,6,126.7352,120.44,3.87032
COC1CN(c2nc(-c3ccncn3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.27,0.042,,,,510.06,3,8,6,124.5302,133.33,3.26532
COC1CN(c2nc(-c3cn(C)cn3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.21,0.019,,,,512.08,3,8,6,125.7062,125.37,3.20882
COC1CN(c2nc(-c3cncc(NCCN4CCN(C)CC4)n3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,2.92,0.027,,,,651.19,4,11,10,166.9569,151.84,2.92462
COC1CN(c2nc(-c3cncc(OCCN(C)C)n3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.21,0.037,,,,597.13,3,10,10,148.5792,145.8,3.20572
COC1CN(c2nc(-c3cnccn3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.27,0.039,,,,510.06,3,8,6,124.5302,133.33,3.26532
COC1CN(c2nc(-c3cncnc3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.27,0.011,,,,510.06,3,8,6,124.5302,133.33,3.26532
COC1CN(c2nc(-c3nc(C)no3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.17,0.015,,,,514.06,3,9,6,121.5332,146.47,3.16674
COC1CN(c2nc(-c3ncccn3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.27,0.096,,,,510.06,3,8,6,124.5302,133.33,3.26532
COC1CN(c2nc(-c3nccn3C)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.21,0.011,,,,512.08,3,8,6,125.7062,125.37,3.20882
COC1CN(c2nc(-c3ncnn3C)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,2.6,0.032,,,,513.08,3,9,6,123.5012,138.26,2.60382
COC1CN(c2nc(CN3CCOCC3)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,2.64,0.057,,,,531.11,3,8,7,129.6002,120.02,2.64052
COC1CN(c2nc(CO)c(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,2.3,0.029,,,,462.05,4,7,6,109.427,127.78,2.30062
COC1CN(c2ncc(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,2.81,0.071,,,,432.04,3,6,5,103.5042,107.55,2.80832
COc1cnc(C(=O)Nc2ccc(F)c(C3(C)COCC(N)=N3)c2)cn1,1.48,0.56,,,,359.14,2,7,4,92.7306,111.72,1.4792
COc1cnc(-n2cnc(C)n2)c2[nH]cc(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c12,1.63,0.155333333,,,,473.18,1,8,5,125.5557,126.31,1.62792
COc1cnc(Nc2ncnc3ccc(-c4cccc(N5CCOCC5)c4)cc23)cn1,3.68,0.017,,,,414.18,1,8,5,119.8727,85.29,3.6756
COc1cnc(OC)c(C(c2cc3cc(C#N)ccc3nc2OC)C(O)(CCN(C)C)c2cc(OC)nc(OC)c2)c1,3.91,0.0022,,,,573.26,1,11,12,156.6028,132.08,3.91088
COc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(N(C)C)c3C)c2c1,0.98,0.3,,,,384.19,2,8,7,105.902,105.4,0.97972
COc1cnc2c(C(=O)NCCO)cn(Cc3ncnc(OC)c3C)c2c1,0.92,0.17,,,,371.16,2,8,7,98.127,111.39,0.92232
COc1cnc2c(NCc3nnc4ccc(-c5cc(C)ns5)nn34)ccnc2c1,3.12,0.025,,,,404.12,1,10,5,110.0437,103.01,3.12012
COc1cnc2c(NCc3nnc4ccc(-c5cc(F)cc(F)c5)nn34)ccnc2c1,3.63,0.008,,,,419.13,1,8,5,109.5507,90.12,3.6334
COc1cnc2ccc(=O)n(CC(N)C3CCC(NCc4ccc5c(n4)NC(=O)CO5)CC3)c2c1,1.81,0.78,,,,478.23,3,9,7,131.4778,133.39,1.8069
COc1cnc2ccn(C(C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1,2.6,0.309,,,,419.15,0,9,4,111.515,92.13,2.5967
COc1cnc2ccn(C(C)c3nnc4ccc(-c5cnn(C)c5)cn34)c(=O)c2c1,2.46,0.286,,,,401.16,0,9,4,111.557,92.13,2.4576
COc1cncc(-c2cccc(-c3cn4ccc(OC)c(C(N)=O)c4n3)c2)c1,3.18,0.02,,,,374.14,1,6,5,105.4809,91.74,3.1794
COc1cncc(NC(C(=O)c2c[nH]c3ccccc23)c2ccccc2)c1,4.61,0.005,,,,357.15,2,4,6,106.2239,67.01,4.6076
COC1COC2(CN(c3ncc(C(=O)O)s3)CCC2NC(=O)c2[nH]c(C)c(Cl)c2Cl)OC1,2.55,0.053,,,,504.06,3,8,5,118.1392,126.01,2.55142
COc1nc(C)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl,2.9,0.0035,,,,346.99,1,5,4,80.5915,81.18,2.90122
COc1nc(C)sc1C(=O)NC1C2CC3CC1CC(O)(C3)C2,2.13,0.55,,,,322.14,2,5,3,83.162,71.45,2.12952
COc1nc(-c2nc(Nc3cc(C(F)(F)F)ccc3F)n(C)n2)ccc1-n1cnc(C)c1,4.28,0.02,,,,447.14,1,8,5,107.3297,82.68,4.28132
COc1nc(-c2nc3n(n2)CCCC3c2ccccc2C(F)(F)F)ccc1-n1cnc(C)c1,4.79,0.085,,,,454.17,0,7,4,114.185,70.65,4.78732
COc1nc(CO)c(C)nc1NS(=O)(=O)c1cccc(Cl)c1Cl,2.39,0.013,,,,377,2,6,5,86.5143,101.41,2.39352
COc1nc(CO)c(Cl)nc1NS(=O)(=O)c1cccc(Cl)c1Cl,2.74,0.004,,,,396.95,2,6,5,86.7873,101.41,2.7385
COc1nc(CO)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl,2.09,0.038,,,,362.98,2,6,5,81.7773,101.41,2.0851
COc1nc(F)cnc1NS(=O)(=O)c1cccc(Cl)c1Cl,2.73,0.006,,,,350.96,1,5,4,75.8125,81.18,2.7319
COc1nc(N(CC(C)(C)F)c2cc(Cl)c(F)cc2F)cnc1C(=O)C1CC1C(=O)O,4.21,0.036,,,,457.1,1,6,8,105.7083,92.62,4.2064
COc1nc(N2CC3C(=O)N(C)C(=N)NC3(c3ccc(F)cc3F)C2)nc(C)c1F,1.54,0.05,1.8,4.57974,,420.15,2,6,3,100.6504,94.44,1.53899
COc1nc(N2CCC(C)N(C(=O)c3cc(C)ccc3-n3nccn3)CC2)ncc1C(F)(F)F,3.13,0.04,,,,475.19,0,8,4,117.0105,89.27,3.13412
COc1nc(NC(C)c2cc3cc(Cl)ccc3[nH]c2=O)ncc1C#N,3.02,0.019,,,,355.08,2,6,4,94.9154,103.69,3.02488
COc1nc(Nc2cccc3c2nc(-c2ccc(F)cc2)n3C)ccc1-n1cnc(C)c1,5.02,0.0013,,,,428.18,1,7,5,122.0387,69.79,5.02072
COc1nc2ccc(Br)cc2cc1C(c1ccccc1)C(O)(CCN(C)C)c1cccc2ccccc12,7.13,,,,,554.16,1,4,8,155.2958,45.59,7.1305
COc1ncc(C(CCCCCCc2ccc3c(n2)NCCC3)CC(=O)O)cn1,3.99,0.03,,,,398.23,2,6,11,111.4145,97.23,3.9898
COc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O,0.62,,7,17.8101,,283.11,3,5,7,68.6854,116.95,0.62162
COc1ncc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,4.23,0.0422,,,,557.15,2,9,7,140.1059,138.55,4.22782
COc1ncc(-c2ccc3ncc(Cl)c(=O)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F,3.5,0.005,,,,478.03,1,7,5,113.4215,102.66,3.4975
COc1ncc(F)cc1C(=O)Nc1cccc(-c2nncn2C(C)C(F)(F)F)n1,3.26,0.0194,,,,410.11,1,7,5,92.7192,94.82,3.2584
COc1ncc(-n2c(C(=O)N3CC(F)C3)cc3cccnc32)cc1Cl,2.88,0.049,,,,360.08,0,5,3,91.2265,60.25,2.8764
COc1ncc(OC)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12,1.75,0.05,,,,422.16,1,6,5,112.4537,104.83,1.7474
COc1ncc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,1.22,0.27,,,,452.22,1,10,7,121.8787,103.63,1.2205
COc1ncc2ncc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2n1,0.62,0.96,,,,453.21,1,11,7,119.6737,116.52,0.6155
COc1ncccc1-c1cccc2c(N)c3c(nc12)CN(C1CCC1)C3=O,,,4.88,12.416184,,360.16,1,5,3,103.4509,81.34,3.3959
COc1nccnc1NS(=O)(=O)c1cccc(Cl)c1Cl,2.59,0.011,,,,332.97,1,5,4,75.8545,81.18,2.5928
COc1nccnc1NS(=O)(=O)c1scc(Cl)c1Cl,2.65,0.025,,,,338.93,1,6,4,73.7315,81.18,2.6543
COc1ncnc(Cn2cc(C(=O)NCC(F)F)c3ncc(C)cc32)c1C,2.49,0.05,,,,375.15,1,6,6,95.2302,81.93,2.49494
COc1ncnc(Cn2cc(C(=O)NCC3CC3)c3ncccc32)c1C,2.33,0.05,,,,351.17,1,6,6,97.2132,81.93,2.33142
COc1ncnc(Cn2cc(C(=O)NCCF)c3ncc(C)cc32)c1C,2.2,0.06,,,,357.16,1,6,6,95.2012,81.93,2.19934
COc1ncnc(Cn2cc(C(=O)NCCF)c3ncccc32)c1C,1.89,0.098,,,,343.14,1,6,6,90.4642,81.93,1.89092
COc1ncnc(Cn2cc(C(=O)NCCO)c3ncc(C)cc32)c1C,1.22,0.22,,,,355.16,2,7,6,96.312,102.16,1.22214
COc1ncnc(Cn2cc(C(O)=NCC(F)F)c3ncc(C)cc32)c1C,2.49,0.05,,,,375.15,1,6,6,96.9298,85.42,3.06974
COc1ncnc(Cn2cc(C(O)=NCC3CC3)c3ncccc32)c1C,,0.05,,,,351.17,1,6,6,98.9128,85.42,2.90622
COc1ncnc(Cn2cc(C(O)=NCCF)c3ncccc32)c1C,,0.098,,,,343.14,1,6,6,92.1638,85.42,2.46572
COc1ncnc(Cn2cnc3c(C(=O)NCCF)cccc32)c1C,1.89,0.32,,,,343.14,1,6,6,90.4642,81.93,1.89092
COc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31,0.45,0.14,,,,485.15,2,11,2,114.3974,153.71,0.4469
COc1nn(C)cc1C(=O)Nc1cccc(-c2cncn2C(C)C)n1,2.52,13,,,,340.16,1,7,5,93.5562,86.86,2.5204
COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)c1,2.52,17,,,,340.16,1,7,5,93.5562,86.86,2.5204
COc1nn(C)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,1.92,40,,,,341.16,1,8,5,91.3512,99.75,1.9154
COc1nn(-c2ccccn2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,2.76,2.3,,,,404.17,1,9,6,109.5022,112.64,2.7626
COc1nn(-c2cccnc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,2.76,9.7,,,,404.17,1,9,6,109.5022,112.64,2.7626
COc1nn(-c2ccncc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,2.76,1.9,,,,404.17,1,9,6,109.5022,112.64,2.7626
COc1nn(-c2cncc(C3CC3)c2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,3.64,1.1,,,,444.2,1,9,7,121.4772,112.64,3.64
COc1nn(-c2cncc(N(C)C)c2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,2.83,0.5,,,,447.21,1,10,7,123.8292,115.88,2.8286
COc1nn(-c2cnccn2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,2.16,5.4,,,,405.17,1,10,6,107.2972,125.53,2.1576
COc1nn(-c2cncnc2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,2.16,27,,,,405.17,1,10,6,107.2972,125.53,2.1576
COc1nn(CC2CC2)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1,2.79,18.7,,,,381.19,1,8,7,103.0942,99.75,2.7884
COc1nn2cc(-c3c(CO)n(Cc4ccccc4Cl)c4ccc(OC(F)(F)F)cc34)nc2s1,5.51,0.004,,,,508.06,1,8,6,121.5078,73.81,5.5137
COc1nn2cc(-c3ccc(C(F)(F)F)cc3)nc2s1,3.49,0.006,,,,299.03,0,5,2,67.854,39.42,3.4852
COc1nn2cc(-c3ccc(Cl)cc3)nc2s1,3.12,0.006,,,,265.01,0,5,2,67.862,39.42,3.1198
COc1nn2cc(-c3ccc(OC(F)(F)F)cc3)nc2s1,3.37,0.006,,,,315.03,0,6,3,69.535,48.65,3.365
COc1nnc2ccc(N3CCC(c4ccc(CCN5CCN(C)C(=O)C5C)cc4)CC3)nn12,2.22,0.25,,,,463.27,0,8,6,130.34,79.1,2.2219
COc1nnc2ccc(N3CCC(c4ccc(N5CC(CN6CCN(C)C(=O)C6C)C5)cc4)CC3)nn12,2.12,0.32,,,,504.3,0,9,6,142.339,82.34,2.1156
COc1nnc2ccc(N3CCC(c4ccc(OCCN5C(C)CN(C(C)=O)CC5C)cc4)CC3)nn12,2.84,0.19,,,,507.3,0,9,7,141.343,88.33,2.8368
COc1nnc2ccc(N3CCC(c4ccc(OCCN5CCN(C)C(=O)C5C)cc4)CC3)nn12,2.06,0.23,,,,479.26,0,9,7,132.131,88.33,2.0582
COc1nnc2sc(C(=O)NC3CN(c4ncc(C(F)(F)F)cn4)C3)c(N)c2c1C,2.02,0.02,,,,439.1,2,9,4,103.6176,119.15,2.01792
COc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31,0.87,0.09,,,,418.13,2,8,1,99.4804,123,0.8662
COCC(=O)N(Cc1ccsc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1,4.06,0.63,,,,506.21,1,6,10,136.4732,74.77,4.06134
COCC(C)CN1C(C)Cc2cc(O)ccc2C1c1c(F)cc(C=CC(=O)O)cc1F,4.39,0.038,45,114.4935,,431.19,2,4,7,113.8896,70,4.3867
COCC(C)CN1C(C)Cc2cc(O)ccc2C1c1ccc(C=CC(=O)O)cc1,4.11,0.16,7,17.8101,,395.21,2,4,7,113.9736,70,4.1085
COCC(C)CN1C(c2c(F)cc(C=CC(=O)O)cc2F)c2ccc(O)cc2CC1(C)C,4.78,0.01,88,223.8984,,445.21,2,4,7,118.5066,70,4.7768
COCC(C)n1c(C)c(C(=O)NCc2c(C)cc(C)nc2O)c2ccccc21,3.8,0.09,,,,381.21,2,5,6,109.808,76.38,3.80456
COCC(C)Oc1cc(OC(C)Cc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1,4.46,0.0044,,,,464.19,2,6,11,127.7935,106.98,4.4558
COCC(C)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1,4.52,0.0055,,,,458.13,2,6,9,113.9895,106.98,4.5163
COCC(C)Oc1cc(Oc2cc(F)cc(F)c2)cc(C(O)=Nc2ccc(C(=O)O)cn2)c1,4.52,0.006,,,,458.13,2,6,9,114.8621,110.47,4.9003
COCC(COC)(COC)NC(=O)c1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)sc1C(=O)O,2.22,0.047,,,,621.14,4,10,13,149.3294,164.34,2.21612
COCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2cc(N3CCOCC3)ccc21,2.38,0.72,,,,426.23,0,8,7,120.968,70.75,2.38092
COCC(COC)n1c(-c2cc(C)c(=O)n(C)c2)nc2ccccc21,2.54,0.37,,,,341.17,0,6,6,97.936,58.28,2.54432
COCC(COC)NC(=O)c1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)sc1C(=O)O,2.2,0.021,,,,577.12,4,9,11,138.5104,155.11,2.19952
COCC(ON=C(C(=O)NC1C(=O)N(OS(=O)(=O)O)C1(C)C)c1csc(N)n1)c1cc(=O)c(O)cn1O,-1.22,0.0067,,,,562.08,5,15,10,123.806,245.2,-1.2217
COCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(=NOC)c3csc(N)n3)C2SC1,-0.54,0.75,,,,427.06,3,10,7,101.6329,156.44,-0.5392
COCc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12,2.8,0.019,,,,433.06,2,9,5,105.5154,124.15,2.8022
COCc1cc(-c2cc3c4c(n[nH]c4c2)Nc2ccccc2O3)nc(N)n1,3.6,0.02,,,,360.13,3,7,3,102.0438,110.97,3.5978
COCc1ccc(-c2cc3c(cc2F)ncc2c3n(C(C)C3CCOCC3)c(=O)n2C)cn1,4.22,,22,55.9746,,450.21,0,7,5,124.636,71.17,4.2233
COCc1ccc(-c2cc3c(cc2F)ncc2c3n(C3CC(O)C3)c(=O)n2C)cn1,2.93,,2.7,6.86961,,408.16,1,7,4,110.6598,82.17,2.9315
COCc1ccc(-c2cc3c(cc2F)ncc2c3n(C3CC(OC)C3)c(=O)n2C)cn1,3.59,,8.6,21.88098,,422.18,0,7,5,115.45,71.17,3.5856
COCc1ccc(-c2cc3c(cc2F)ncc2c3n(C3CCC(OC)CC3)c(=O)n2C)cn1,4.37,,10,25.443,,450.21,0,7,5,124.684,71.17,4.3658
COCc1ccc(-c2cc3c(NC(C)c4ccn(C)n4)c(C(N)=O)cnc3cc2F)cn1,3.59,0.18,,,,434.19,2,7,7,119.4086,107.95,3.5878
COCc1ccc(-c2ccc3ncc(C(N)=O)c(NC(C)C4CCOCC4)c3c2)cn1,3.77,0.29,,,,420.22,2,6,7,120.8326,99.36,3.7691
COCC1CCCN1C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C2CC(Oc3ccccc3)CN2)c1,4.04,0.04,,,,607.29,3,6,11,161.7022,100.13,4.03572
COCC1CN(c2ncc(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.06,0.052,,,,446.06,3,6,6,108.0732,107.55,3.05592
COCC1Cn2cc(-c3nc(Nc4ccnn4C)ncc3C)nc2C(=O)N1Cc1ccc(F)c(F)c1,3.07,0.06,,,,494.2,1,9,7,126.3762,102.99,3.07482
COCc1cnc(N2CCC(C3CC3CCOc3cc(F)c(CC(=O)N4CCC4)c(F)c3)CC2)nc1,4,0.038,,,,500.26,0,6,10,130.65,67.79,3.9976
COCc1cnc(N2CCC(C3CC3COCc3ccc(S(C)(=O)=O)cc3F)CC2)nc1,3.23,0.049,,,,463.19,0,7,9,118.4448,81.62,3.2349
COCc1nc(-c2ccc3c(c2)CCC3NC(=O)c2cnn(C)c2)no1,2.03,0.12,,,,353.15,1,7,5,92.1832,95.07,2.0338
COCc1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)sc1C(=O)O,2.95,0.034,,,,476.07,3,7,7,114.2172,116.78,2.95472
COCc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31,0.58,0.14,,,,499.16,2,11,3,118.5584,153.71,0.5847
COCc1nn2ncccc2c1-c1ccnc(Nc2cccc(C#N)c2)n1,2.95,0.01,,,,357.13,1,8,5,99.1657,101.02,2.94798
COCc1nnc(N2CC3CC3(c3ccc(F)cc3Cl)C2)n1-c1ccc(OC)nc1,3.39,0.0352,,,,429.14,0,7,6,109.827,65.3,3.3877
COCc1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31,1,0.096,,,,432.14,2,8,2,103.6414,123,1.004
COCCC(CC1(C(=O)NC2(CO)Cc3ccccc3C2)CCCC1)C(=O)O,2.32,0.228,,,,389.22,3,4,9,104.9463,95.86,2.3203
COCCC(CC1(C(=O)NC2CC2c2ccc(OC)cc2)CCCC1)C(=O)O,3.36,0.032,,,,389.22,2,4,10,105.4195,84.86,3.3551
COCCC(CC1(C(=O)NCCCc2ccc(Cl)cc2)CCCC1)C(=O)O,4.08,0.017,,,,395.19,2,3,11,105.9195,75.63,4.0766
COCCC(CC1(C(=O)NCCCc2ccc(F)cc2)CCCC1)C(=O)O,3.56,0.124,,,,379.22,2,3,11,100.8675,75.63,3.5623
COCCC1CC1c1cncc(OCC2CCCN2C)c1.O=C(O)C(F)(F)F,2.69,0.69,,,,404.19,1,5,7,96.4158,71.89,3.3279
COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1,2.13,0.42,,,,353.19,0,7,5,99.567,64.78,2.12522
COCCCN1CC2C(CNC(=O)c3nc(C(C)C)n4ccccc34)C2C1,2.4,0.289,,,,370.24,1,5,8,105.0172,58.87,2.4018
COCCCOc1cc2c(cc1OC)-c1cc(=O)c(C(=O)O)cn1C(C(C)C)C2,3.39,0.328,,,,401.18,1,6,8,109.2163,86.99,3.3906
COCCN(C)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1,3.8,,6,15.2658,,501.21,1,7,8,132.7482,84.25,3.7993
COCCN(C)S(=O)(=O)c1ccc(C)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1,2.78,0.006,,,,451.09,1,5,8,113.4336,93.14,2.77852
COCCN(C1(C(=O)NO)CN(C(=O)C(C)C)C1)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1,2.5,,18,45.7974,,570.21,2,8,11,147.1,138.37,2.50172
COCCN(Cc1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOC(C)C3)oc12)c1cc(F)cc(F)c1,3.65,,14,35.6202,,515.22,0,7,8,137.4125,75.46,3.6511
COCCN(Cc1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12)c1cc(F)cc(F)c1,3.26,,8,20.3544,,501.21,0,7,8,132.8175,75.46,3.2626
COCCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,3.22,0.9982,,,,403.08,2,4,5,106.8149,74.43,3.2169
COCCn1cc(C(=O)Nc2cccc(-c3nncn3C(C)C)n2)c(OC)n1,2.02,42,,,,385.19,1,9,8,102.2462,108.98,2.0248
COCCn1cc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cn1,1.53,0.033,,,,326.15,1,7,5,87.7137,101,1.52758
COCCNC(=O)c1c(O)c2ncc3c(ccn3Cc3ccc(F)cc3)c2[nH]c1=O,2.15,,5.9,15.01137,,410.14,3,6,6,109.2357,109.24,2.147
COCCNC(=O)c1cnc(N)c2cc(-c3ccc(S(=O)(=O)NC(C)(C)C)cc3)sc12,3,0.023,,,,462.14,3,7,7,123.7521,123.41,2.9985
COCCNC(=O)c1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)sc1C(=O)O,2.18,0.027,,,,533.09,4,8,9,127.7134,145.88,2.18452
COCCNc1cc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)ncc1C#N,1.7,0.09,,,,410.17,3,8,7,109.5507,140.47,1.69608
COCCNc1cc(O)c2c(=O)c3c(-c4nccs4)[nH]c(Cc4ccc5c(c4)OCO5)c3oc2c1,4.48,0.023,,,,491.12,3,9,7,132.8502,118.84,4.4812
COCCNc1nc2ccc(C#CC3(O)CCCCC3)cc2n1-c1ccnc(N)n1,2.5,0.04,,,,406.21,3,8,5,116.3509,111.11,2.5027
COCCNc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31,0.5,0.077,,,,528.19,3,12,5,128.2111,165.74,0.4966
COCCNc1nonc1C(=NO)Nc1ccc(F)c(Br)c1,2.28,0.009,,,,373.02,3,7,6,80.7099,104.8,2.2774
COCCOC(=O)N(C)C1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1,3.37,0.023,,,,534.2,2,7,11,136.9083,131.47,3.3673
COCCOC(O)=NC1CCC(C(NS(=O)(=O)c2ccc(-c3ccc(OC)cc3)cc2)C(=O)O)CC1,3.03,0.058,,,,520.19,3,7,11,133.8131,143.75,3.2295
COCCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,,,43.65,111.058695,,523.23,1,9,9,144.2117,102.71,2.5925
COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1,3.89,0.035,,,,479.21,2,9,10,129.3324,116.08,3.8913
COCCOc1cc(NC(=O)N2CCCc3cc(CN4CCN(C)CC4=O)c(C=O)nc32)ncc1C#N,1.44,0.12,,,,507.22,1,9,8,133.5472,140.99,1.44468
COCCOc1cc(NC(=O)N2CCCc3cc(CO)c(C=O)nc32)ncc1C#N,1.66,0.02,,,,411.15,2,8,7,106.556,137.67,1.66298
COCCOc1cc2[nH]cc(C(=N)O)c(=Nc3cc(C)ccc3F)c2cc1N1CCN(C)CC1,3.3,0.16,,,,467.23,3,6,7,131.1972,97.17,3.50819
COCCOc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(C)cc3F)c2cc1N1CCN(C)CC1,3.3,0.16,,,,467.23,3,6,7,131.1972,97.17,3.50819
COCCOc1cc2[nH]cc(C(=N)O)c(=Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1,3.13,0.46,,,,471.21,3,6,7,126.4182,97.17,3.33887
COCCOc1cc2[nH]cc(C(=N)O)c(=Nc3cccc(Cl)c3Cl)c2cc1N1CCN(C)CC1,4.16,0.1,,,,503.15,3,6,7,136.5222,97.17,4.36747
COCCOc1cc2[nH]cc(C(=N)O)c(=Nc3cccc(Cl)c3F)c2cc1N1CCN(C)CC1,3.65,0.39,,,,487.18,3,6,7,131.4702,97.17,3.85317
COCCOc1cc2c(-n3nc(-c4ccccn4)nc3N)ncnc2cc1OC,1.89,0.204,,,,393.15,1,10,7,106.0214,123.09,1.8885
COCCOc1cc2ncnc(-n3nc(-c4ccccn4)nc3N)c2cc1OCCOC,1.91,0.017,,,,437.18,1,11,10,116.8404,132.32,1.9051
COCCOc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO,1.75,0.293,,,,436.12,5,10,10,103.2836,177.61,-0.5914
COCCOc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cc4)c3N2)cc1,4.64,0.019,,,,492.18,2,6,8,119.6829,77.41,4.6377
COCCOc1ccc(C2CC(C(F)(F)F)n3ncc(C(=O)NCc4ccc(F)cn4)c3N2)cc1,4.03,0.122,,,,493.17,2,7,8,117.4779,90.3,4.0327
COCCOc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(C#N)nc3C)CC2)cc1,4.98,0.08,,,,584.35,1,8,13,168.4032,103.61,4.97834
COCCOc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(Cl)nc3C)CC2)cc1,5.76,0.15,,,,593.31,1,7,13,168.6982,79.82,5.76006
COCCOc1ccc(N(Cc2cnccc2C)C2CCN(C(C)CCNC(=O)c3c(C)cc(F)nc3C)CC2)cc1,5.25,0.19,,,,577.34,1,7,13,163.6462,79.82,5.24576
COCCOc1ccc(N2CCN(CCn3c(=O)n(C)c4c3nc(N)n3nc(-c5nccs5)nc43)CC2)cc1F,1.47,0.15,,,,568.21,1,14,9,149.4634,133.86,1.4699
COCCOC1CN(c2ncc(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,2.82,0.094,,,,476.07,3,7,8,114.3232,116.78,2.82492
COCCOc1cnc2ccc(C(C)n3nnc4ccn(-c5cc(C)ns5)c(=O)c43)cc2c1,3.53,0.012,,,,462.15,0,10,7,126.461,96.95,3.52982
COCCOc1cnc2ccc(C(C)n3nnc4ccn(-c5ccc(F)c(F)c5)c(=O)c43)cc2c1,4.04,0.045,,,,477.16,0,8,7,125.968,84.06,4.0431
COCCOc1cnc2ccn(C(C)c3nnc4c(F)cc(-c5cc(C)no5)cn34)c(=O)c2c1,3.18,0.409,,,,464.16,0,10,7,120.366,109.57,3.17622
COCCOc1cnc2ccn(C(C)c3nnc4c(F)cc(-c5cnn(C)c5)cn34)c(=O)c2c1,2.61,0.419,,,,463.18,0,10,7,122.334,101.36,2.6133
COCCOc1cnc2ccn(C(C)c3nnc4ccc(-c5cc(C)no5)cn34)c(=O)c2c1,3.04,0.338,,,,446.17,0,10,7,120.408,109.57,3.03712
COCCOc1cnc2ccn(C(C)c3nnc4ccc(-c5cnn(C)c5)cn34)c(=O)c2c1,2.47,0.498,,,,445.19,0,10,7,122.376,101.36,2.4742
COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OC)c3)c2n1,,,125,318.0375,,387.15,2,9,8,101.1961,134.35,0.4908
COCCOc1ncnn1-c1noc2c(F)c3c(cc12)CC1(C(=O)NC(=O)NC1=O)C1C(C)OC(C)CN31,0.46,0.12,,,,529.17,2,12,5,125.2164,162.94,0.4635
COCCONC(=O)N(Cc1ccsc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1,4.18,0.43,,,,551.23,2,7,12,145.9499,96.03,4.17594
COCn1ccnc1-c1nc(N2CCC(NC(=O)c3[nH]c(C)c(Cl)c3Cl)C(OC)C2)sc1C(=O)O,3.28,0.071,,,,542.09,3,9,8,131.7342,134.6,3.27572
CON(C)C(=O)C=CC=C(C)C1CC=CC=CC(O)C(C)C(O)C(CCC(C)=O)C(=O)NC(C(C)C)C(=O)NC(Cc2cccc(O)c2)C(=O)N2CCCC(N2)C(=O)O1,2.35,0.73,,,,823.44,6,12,10,218.4165,224.14,2.3494
CON=C(O)C1C(O)C2(O)c3c(OC)cc(OC)cc3OC2(c2ccc(OC)cc2)C1c1ccccc1,2.64,0.18,,,,507.19,3,8,7,134.4954,119.2,3.4803
CON=C(O)N(Cc1ccsc1)C1CCN(C(C)CCN=C(O)c2c(C)cc(Cl)[n+]([O-])c2Cl)CC1,3.74,0.31,,,,543.15,2,6,9,139.8006,107.83,4.52192
CON=C(O)Nc1ccc(-c2sc3c(c2CN(C)C)c(=O)n(-c2ccc(OC)nn2)c(=O)n3Cc2c(F)cccc2F)cc1,,0.29,,,,623.18,2,11,9,162.8065,136.1,3.9549
CON=C(O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1,6.52,0.02,,,,667.21,2,8,10,184.8865,101.09,6.7267
CONC(=O)c1c(C)c(-c2ccc(-c3ccccc3F)cc2)nc2ccc(F)cc12,5.45,0.0055,,,,404.13,1,3,4,111.7432,51.22,5.44662
CONC(=O)CCc1ccccc1,1.3,0.68,,,,179.09,1,2,4,49.9147,38.33,1.2968
CONC(=O)N(Cc1ccsc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(C#N)nc2Cl)CC1,3.72,0.75,,,,518.19,2,7,9,135.1089,110.59,3.7226
CONC(=O)N(Cc1ccsc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(C(=O)NC(C)C)nc2C)CC1,3.64,0.42,,,,558.3,3,7,11,152.7231,115.9,3.64414
CONC(=O)N(Cc1ccsc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)[n+]([O-])c2Cl)CC1,3.74,0.31,,,,543.15,2,6,9,136.5689,100.85,3.74272
CONC(=O)N(Cc1ccsc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2C)CC1,4.16,0.42,,,,507.21,2,6,9,135.1309,86.8,4.15934
CONC(=O)N(Cc1ccsc1)C1CCN(C(C)CCNC(=O)c2c(C)cc(Cl)nc2Cl)CC1,4.5,0.53,,,,527.15,2,6,9,135.4039,86.8,4.50432
COP(=O)(c1ccc2nc(-c3ccc(F)cc3)oc2c1)C(C)C,4.59,0.04,,,,333.09,0,4,4,88.7885,52.33,4.5921
COP(=O)(c1ccc2oc(-c3ccc(F)cc3)nc2c1)C(C)C,4.59,0.07,,,,333.09,0,4,4,88.7885,52.33,4.5921
COP(=O)(c1ccccc1)c1ccc2oc(-c3ccc(F)cc3)nc2c1,4.51,0.02,,,,367.08,0,4,4,99.7285,52.33,4.5092
CS(=O)(=O)c1cc(Cl)c(NC(=O)N2CCN3C(=O)N(C4CC4c4ccccc4)C(=O)C3C2)c(Cl)c1,3.43,0.007,,,,536.07,1,5,4,130.4875,107.1,3.4333
CS(=O)(=O)c1cc(CNC(=O)c2cncc3c2cnn3-c2ccc(F)cc2)ccn1,2.29,0.26,,,,425.1,1,7,5,107.34,106.84,2.2881
CS(=O)(=O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,-0.06,0.01,,,,410.1,4,8,5,99.383,133.52,-0.0642
CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)c(F)c3)c2)cc1,4.56,0.052,,,,410.07,1,4,3,97.5912,73.05,4.5592
CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)cc3)c2)cc1,4.42,0.038,,,,392.08,1,4,3,97.6332,73.05,4.4201
CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(N)=O)cc3)c2)cc1,2.5,0.216,,,,367.1,2,5,4,101.1491,116.14,2.5002
CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(CO)nc3)c2)cc1,2.29,0.541,,,,355.1,2,6,4,96.349,106.17,2.2886
CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(F)nc3)c2)cc1,2.94,0.431,,,,343.08,1,5,3,90.3842,85.94,2.9354
CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3cccc(C(F)(F)F)c3)c2)cc1,4.42,0.059,,,,392.08,1,4,3,97.6332,73.05,4.4201
CS(=O)(=O)c1ccc(-c2cnc(NCc3ccco3)n3cnnc23)cc1,2.4,0.13,,,,369.09,1,8,5,95.3625,102.39,2.3999
CS(=O)(=O)c1ccc(-c2nnc(C=Cc3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1,4.48,0.028,,,,529.07,0,10,6,136.0868,140.45,4.47828
CS(=O)(=O)c1ccc(Cl)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1,3.26,0.007,,,,397.98,1,4,4,95.1246,80.67,3.2601
CS(=O)(=O)c1ccc(F)c(C#Cc2cc(Cl)ccc2OCC(=O)O)c1,2.75,0.013,,,,382.01,1,4,4,90.0726,80.67,2.7458
CS(=O)(=O)c1ccc(F)cc1C(=O)N1CCC(N(C2CC2)S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1,3.71,0.014,,,,548.11,0,5,6,121.9261,91.83,3.7059
CS(=O)(=O)c1ccc(-n2cc(Cl)c(OC3CCN(c4ncc(Cl)cn4)CC3)cc2=O)c(F)c1,3.52,0.005,,,,512.05,0,8,5,123.0218,94.39,3.5247
CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1C(O)C(F)(F)C2,3.12,0.195,,,,383.04,1,5,3,84.3516,87.39,3.11798
CS(=O)(=O)c1ccc2c(c1)C(=O)Nc1cccc(n1)-c1nncn1CCCCO2,2.17,0.24,,,,413.12,1,8,1,105.487,116.07,2.1685
CS(=O)(=O)c1ccc2nc(N3CCN(C(=O)C4CCCCC4C(=O)NC4(C#N)CC4)CC3)sc2c1,2.33,0.42,,,,515.17,1,8,5,132.6915,123.47,2.32718
CS(=O)(=O)C1CCN(Cc2ccnc(Nc3ncc(C#N)s3)c2)CC1,2.16,0.345,,,,377.1,1,8,5,97.4915,98.98,2.16238
CS(=O)(=O)Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1,2.96,0.212,,,,458.08,1,7,4,119.0517,115.48,2.963
CS(=O)(=O)Cc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1,2.66,0.018,,,,406.12,1,8,5,109.7275,105.08,2.66378
CS(=O)(=O)CCCn1c(Cn2c(=O)n(CC(F)(F)F)c3ccncc32)cc2cc(Cl)ccc21,3.85,0.06,,,,500.09,0,7,7,120.4258,78.89,3.8514
CS(=O)(=O)CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,2.62,0.995,,,,451.04,2,5,5,114.6497,99.34,2.6151
CS(=O)(=O)N(CC(=O)Nc1ccc(F)cn1)c1ccccc1Cl,2.28,0.09,,,,357.04,1,4,5,86.4665,79.37,2.2788
CS(=O)(=O)N1CCC2(CC1)CC(C(=O)N1CCN(C3CCC3)CC1)C2,1.13,0.67,,,,369.21,0,4,3,96.5998,60.93,1.1349
CS(=O)(=O)N1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1,2.31,0.05,,,,462.16,1,9,5,126.7135,117.1,2.307
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cnc(=N)[nH]c4)nc(N4CCOCC4)c3s2)CC1,0.64,0.49,,,,490.16,2,10,5,125.5772,131.4,0.47467
CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)CC1,0.64,0.49,,,,490.16,1,11,5,127.5792,130.67,0.6443
CS(=O)(=O)N1CCOC(c2csc(-c3cc(N4CCOCC4)ccc3NC(=O)c3ncc[nH]3)n2)C1,1.96,0.21,,,,518.14,2,9,6,132.2327,129.75,1.955
CS(=O)(=O)NC(=O)C=Cc1cn(-c2ccc(Cl)cc2)nc1-c1ccncc1,2.68,0.00015,,,,402.06,1,6,5,103.8255,93.95,2.6767
CS(=O)(=O)NC(=O)C1CC1c1cn(-c2ccc(Cl)cc2)nc1-c1ccncc1,2.77,0.0001,,,,416.07,1,6,5,105.6395,93.95,2.767
CS(=O)(=O)NC(=O)CCc1cc(-c2ccc(Br)cc2)nn1-c1ccc(Cl)cc1,3.96,0.0001,,,,480.99,1,5,6,113.0175,81.06,3.9636
CS(=O)(=O)NC(=O)CCc1ccccc1,0.7,0.128,,,,227.06,1,3,4,57.7495,63.24,0.695
CS(=O)(=O)NC(=O)CCc1cn(-c2ccc(Br)cc2)nc1-c1ccc(Cl)cc1,3.96,4.00E-05,,,,480.99,1,5,6,113.0175,81.06,3.9636
CS(=O)(=O)NC(=O)CCc1cn(-c2ccc(Br)cc2)nc1-c1cccnc1,2.71,0.00022,,,,448.02,1,6,6,105.8025,93.95,2.7052
CS(=O)(=O)NC(=O)CCc1cn(-c2ccc(Br)cc2)nc1-c1ccncc1,2.71,9.00E-05,,,,448.02,1,6,6,105.8025,93.95,2.7052
CS(=O)(=O)NC(=O)CCc1cn(-c2ccc(Br)cc2)nc1C1CCOCC1,2.54,0.0007,,,,455.05,1,6,6,105.3655,90.29,2.5372
CS(=O)(=O)NC(=O)CCc1cn(-c2ccc(C(F)(F)F)nc2)nc1-c1ccc(Cl)cc1,3.61,0.00036,,,,472.06,1,6,6,108.1145,93.95,3.6149
CS(=O)(=O)NC(=O)CCc1cn(-c2ccc(Cl)cc2)nc1-c1ccc(Cl)cc1,3.85,0.00023,,,,437.04,1,5,6,110.3275,81.06,3.8545
CS(=O)(=O)NC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,1.65,0.9963,,,,480.03,3,6,5,117.9254,128.44,1.6463
CS(=O)(=O)NC(=O)NCc1cc(-c2ccc(Br)cc2)oc1-c1ccncc1,3.53,7.00E-05,,,,449,2,5,5,105.2902,101.3,3.5299
CS(=O)(=O)NC(=O)NCc1ccccc1,0.45,0.31,,,,228.06,2,3,3,56.6572,75.27,0.4454
CS(=O)(=O)NC(=O)NCc1cn(-c2ccc(Cl)cc2)nc1-c1ccncc1,2.35,0.00041,,,,405.07,2,6,5,102.0202,105.98,2.3465
CS(=O)(=O)NC(=O)OCc1cn(-c2ccc(Cl)cc2)nc1-c1ccncc1,2.77,0.0003,,,,406.05,1,7,5,99.9695,103.18,2.7735
CS(=O)(=O)Nc1cc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)ccc1OCC1CC1,6.32,0.0013,,,,686.11,1,8,15,161.703,127.1,6.3181
CS(=O)(=O)Nc1ccc(C(=O)OC(Cc2c(Cl)c[n+]([O-])cc2Cl)c2ccc(OC(F)F)c(OCC3CC3)c2)cc1OCC1CC1,6.32,0.0002,,,,686.11,1,8,15,161.703,127.1,6.3181
CS(=O)(=O)Nc1ccc(OCC(O)CNCCc2ccc(Cl)c(Cl)c2)cc1,2.94,0.02,,,,432.07,3,5,10,109.446,87.66,2.9369
CS(=O)(=O)Nc1nnc2cc(COc3cc(Cl)cc(Cl)c3)c(C3CC3)cn12,3.86,0.004,,,,426.03,1,6,6,104.2225,85.59,3.864
CS(=O)(=O)Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12,3.57,0.002,,,,416.19,1,6,6,109.5285,85.59,3.5734
CS(=O)(=O)NCc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1,2.47,0.122,,,,473.09,2,7,5,122.1874,127.51,2.4676
CS(=O)(=O)NCC1CCCC2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OCC12,4.01,0.019,,,,539.09,1,5,5,115.8383,89.54,4.0107
CS(=O)(=O)NCCCc1ccccc1,1.17,0.3727,,,,213.08,1,2,5,57.6095,46.17,1.1684
CS(=O)(=O)NCCNc1nonc1C(=NO)Nc1ccc(F)c(Br)c1,1.18,0.024,,,,436,4,8,7,91.6804,141.74,1.1802
CS(=O)(=O)O.OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,1.67,0.16,,,,468.13,2,11,5,119.7424,161.8,1.1776
CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCC(N3CC(OC4CC4)C3)CC2)c2ncccc12,4.98,0.03,,,,563.29,2,7,9,159.1459,92.25,4.97634
CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n(C(C)C2CCN(CC(F)(F)F)CC2)c2ccccc12,5.43,0.03,,,,534.23,2,5,7,141.3559,70.13,5.43364
CSc1ccc(CC2(O)c3ccccc3C3=NCCN32)cc1,2.87,0.1,,,,310.11,1,4,3,90.3758,35.83,2.8721
CSC1CN(c2ncc(C(=O)O)s2)CCC1NC(=O)c1[nH]c(C)c(Cl)c1Cl,3.52,0.015,,,,448.02,3,6,5,110.0102,98.32,3.52492
CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1,3.35,0.006,49.7,126.45171,,343.07,2,8,4,92.4834,83.79,3.34982
CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C,3.97,0.037,,,,356.11,1,5,4,97.9177,59.81,3.9685
CSc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1,5.91,0.002,,,,479.07,1,6,6,117.9048,60.17,5.9128
CSc1ncnc2c1c1c(ccn1C)n2C1OC(CO)C(O)C1O,0.26,0.11,,,,350.1,3,9,3,88.7954,105.56,0.2564
CSc1ncnc2c1c1occc1n2C1OC(CO)C(O)C1O,0.51,0.16,,,,337.07,3,9,3,82.0904,113.77,0.5109
CSCCC(NC(=O)C1CCCN1C(=O)CNC(=O)C(CCCCN)NC(=O)C(Cc1c[nH]cn1)NC(=O)C(CO)NC(=O)C(CC(C)C)NC(=O)C(CCCNC(=N)N)NC(=O)C1CCCN1C(=O)C(CCCNC(=N)N)NC(=O)C(CCC(N)=O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(Cc1ccccc1)NC(=O)C(N)CCCCN)C(=O)N1CCCC1C(=O)NC(Cc1ccccc1)C(=O)O,,0.43,,,,2137.2,32,28,69,558.9602,894.19,-7.87562
CSCCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,3.93,0.9997,,,,419.05,2,4,5,113.3209,65.2,3.9335
FC(F)(F)c1c(N2CCC(c3ccccc3)CC2)ccn2c(CC3CC3)nnc12,,0.002,,,,400.19,0,4,4,105.047,33.43,5.0846
FC(F)(F)c1c(OCC2CC2c2ccc(Cl)cc2)ccn2c(CC3CC3)nnc12,5.54,0.002,,,,421.12,0,4,6,102.212,39.42,5.5365
FC(F)(F)c1ccc(Nc2noc3c(C(F)(F)F)cccc23)cc1,5.61,0.007,,,,346.05,1,3,2,73.7377,38.06,5.609
FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4c[nH]cn4)n3)cc2)cc1,4.94,0.065,,,,372.08,1,5,4,88.8337,76.83,4.9378
FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4ccc5[nH]ccc5c4)n3)cc2)cc1,6.7,0.018,,,,421.1,1,4,4,108.5447,63.94,6.696
FC(F)(F)c1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1,5.59,0.022,,,,406.04,1,5,4,93.8437,76.83,5.5912
FC(F)(F)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1,3.95,,,,,356.1,1,6,3,88.7397,68,3.9487
FC(F)(F)COc1cccn2nc(NC3C4CCC3CN(c3ccnc(C(F)(F)F)c3)C4)nc12,4.41,0.012,,,,486.16,1,7,5,109.6137,67.58,4.4111
FC(F)(F)Oc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1Cl,,,24.55,62.462565,,448.09,0,6,7,107.607,73.93,5.7972
FC(F)c1nccc2cc(Nc3n[nH]c4cccnc34)ccc12,4.19,0.0003,,,,311.1,2,4,3,83.8714,66.49,4.1873
Fc1c(-c2c(C(F)(F)F)nc3cnc(-c4cccc(C(F)(F)C(F)(F)F)c4)cn23)ccc2[nH]ncc12,6.75,,,,,515.08,1,4,3,108.4197,58.87,6.7516
Fc1cc(-c2cc[nH]c(=Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)cc(N2CCOCC2)c1,2.7,0.08,,,,502.22,1,9,5,136.6277,96.69,2.7021
Fc1cc(CN2CCOC(COc3ccccc3)C2)ccc1C(F)(F)F,4.12,0.002,,,,369.14,0,3,5,88.356,21.7,4.1243
Fc1cc(CN2CCOC(COc3ccccc3)C2)ccc1Cl,3.76,0.006,,,,335.11,0,3,5,88.364,21.7,3.7589
Fc1cc2ncn(C3CC4C(CNC(c5ccc(Cl)cc5)C(F)(F)F)C4C3)c2cc1F,6.06,0.002,,,,455.12,1,3,5,106.6407,29.85,6.0582
Fc1ccc(-c2cc(C3(c4ccccc4)CCN(CCc4ccccc4)CC3)[nH]n2)cc1.O=C(O)C(F)(F)F,5.84,0.07,,,,539.22,2,3,6,140.7145,69.22,6.4737
Fc1ccc(C2CN(CCc3ccccc3)CCC2c2cc(-c3ccc(Cl)cc3)n[nH]2)cc1.O=C(O)C(F)(F)F,6.69,0.03,,,,573.18,2,3,6,145.8095,69.22,7.3183
Fc1ccc(-c2cn3c(-c4ccc5[nH]ncc5c4F)c(C(F)(F)F)nc3cn2)cc1C(F)(F)C(F)(F)F,6.89,,,,,533.07,1,4,3,108.3777,58.87,6.8907
Fc1ccc(-c2cn3c(-c4ccc5[nH]ncc5c4F)c(C(F)(F)F)nc3cn2)cc1C(F)(F)F,6.26,0.0001,,,,483.07,1,4,2,103.4307,58.87,6.2554
Fc1ccc(-c2cn3c(-c4ccc5[nH]ncc5c4F)c(C4CC4)nc3cn2)cc1C(F)(F)F,6.11,,,,,455.12,1,4,3,110.4037,58.87,6.114
Fc1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1,3.46,,148,376.5564,,356.12,0,6,3,98.52,68.86,3.4644
Fc1ccc(-c2cnc3nnc(COc4ccnc5ccsc45)n3n2)cc1,3.51,,44.8,113.98464,,378.07,0,8,4,97.923,78.09,3.5141
Fc1ccc(-c2cnc3nnc(CSc4ncnc5[nH]ncc45)n3n2)cc1,2.28,,121,307.8603,,379.08,1,9,4,95.2157,110.43,2.284
Fc1ccc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1,3.62,,52.6,133.83018,,356.12,0,6,3,99.357,69.38,3.6239
Fc1ccc(-c2cnn3c(NCc4ccccn4)c4c(nc23)CCC4)cc1,4.03,0.01,,,,359.15,1,5,4,101.9697,55.11,4.0312
Fc1ccc(-c2nc(=Nc3cc(C4CC4)[nH]n3)c3ccccc3[nH]2)cc1,4.78,0.01,,,,345.14,2,3,3,97.2734,69.72,4.2019
Fc1ccc(-c2nc(N=c3cc[nH][nH]3)c3ccccc3n2)cc1,3.9,0.01,,,,305.11,2,3,2,85.2984,69.72,3.3245
Fc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1,3.06,,63,160.2909,,323.1,0,5,3,83.177,55.97,3.0553
Fc1ccc(CCC2CN(Cc3c[nH]c4cc(Cl)ccc34)CCC2(F)F)cc1,6.05,0.001,,,,406.14,1,1,5,106.3607,19.03,6.0504
Fc1ccc(CCC2CN(Cc3c[nH]c4cc(F)ccc34)CCC2(F)F)cc1,5.54,0.004,,,,390.17,1,1,5,101.3087,19.03,5.5361
Fc1ccc(CN2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1,2.36,0.12,3.7,9.41391,,382.15,0,6,2,89.428,49.55,2.3616
Fc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1,2.6,0.02,52,132.3036,,380.14,0,6,3,89.674,49.56,2.6044
Fc1ccc(NC(=S)N2CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1,4.55,0.066333333,,,,400.09,1,3,2,113.1597,31.4,4.5463
Fc1ccc(Nc2n[nH]c3cccnc23)cc1Cl,3.49,0.017,,,,262.04,2,3,2,68.5814,53.6,3.494
Fc1ccc(Oc2ccc(-c3noc(-c4ccc5[nH]ccc5c4)n3)cc2)cc1,5.82,0.012,,,,371.11,1,4,4,103.5007,63.94,5.8163
Fc1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1,4.71,0.055,,,,356.05,1,5,4,88.7997,76.83,4.7115
Fc1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1Cl,5.36,0.088,,,,390.01,1,5,4,93.8097,76.83,5.3649
Fc1ccc(Oc2ccc(-c3noc(-c4n[nH]cc4Cl)n3)cc2)cc1F,4.85,0.011,,,,374.04,1,5,4,88.7577,76.83,4.8506
Fc1ccc(Oc2nccc3[nH]ccc23)c(F)c1,3.63,0.94,,,,246.06,1,2,2,62.5257,37.91,3.6334
Fc1ccc(Oc2nccc3[nH]ccc23)cc1,3.49,0.91,,,,228.07,1,2,2,62.5677,37.91,3.4943
Fc1ccc(Oc2ncnc3[nH]ccc23)cc1,2.89,0.89,,,,229.07,1,3,2,60.3627,50.8,2.8893
Fc1ccc(OCc2cc(OCC3(F)COC3)nc(-c3ccccn3)n2)c(F)c1F,3.65,0.015,,,,421.1,0,6,7,96.064,66.36,3.6522
Fc1ccc2[nH]cc(CN3CCC(F)(F)C(CCc4ccccc4)C3)c2c1,5.4,0.001,,,,372.18,1,1,5,101.3507,19.03,5.397
Fc1ccc2c(CN3CCC(F)(F)C(CCc4ccccc4)C3)c[nH]c2c1,5.4,0.001,,,,372.18,1,1,5,101.3507,19.03,5.397
Fc1ccc2c(CN3CCC(F)(F)C(CCc4ccccc4F)C3)c[nH]c2c1,5.54,0.005,,,,390.17,1,1,5,101.3087,19.03,5.5361
Fc1ccc2c(CN3CCOC(COc4cccc(Cl)n4)C3)c[nH]c2c1,3.64,0.015,,,,375.11,1,4,5,98.0157,50.38,3.6352
Fc1ccc2c(CN3CCOC(COc4cccc(F)n4)C3)c[nH]c2c1,3.12,0.009,,,,359.14,1,4,5,92.9637,50.38,3.1209
Fc1ccc2c(CN3CCOC(COc4ccccc4)C3)c[nH]c2c1,3.59,0.017,,,,340.16,1,3,5,95.2107,37.49,3.5868
Fc1cccc(-c2nc3cnn(Cc4cc(-c5ccc(C(F)(F)F)cc5C(F)(F)F)no4)cc-3n2)c1F,6.46,0.002,,,,525.08,0,6,4,110.836,69.63,6.464
Fc1cccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,2.74,0.017,22,55.9746,,398.13,0,6,3,89.632,49.56,2.7435
Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5ccnc(N6CCOCC6)n5)cc34)cc2Cl)c1,6.04,0.002,,,,542.16,1,8,7,149.0627,85.29,6.0385
Fc1cccc(COc2ccc(Nc3ncnc4ccc(-c5nccc(N6CCOCC6)n5)cc34)cc2Cl)c1,6.04,0.002,,,,542.16,1,8,7,149.0627,85.29,6.0385
Fc1ccccc1-c1cc(NCOc2cccnc2)n2ncc(Br)c2n1,4.14,0.05,,,,413.03,1,6,5,99.4357,64.34,4.1413
Fc1ccccc1CCC1CN(Cc2c[nH]c3cc(Cl)ccc23)CCC1(F)F,6.05,0.005,,,,406.14,1,1,5,106.3607,19.03,6.0504
FCCCN1CC(Nc2ccc(C3c4ccc5[nH]ncc5c4CC(C(F)F)N3CC(F)F)nc2)C1,4.26,0.28,,,,494.22,2,5,9,122.8224,60.08,4.2599
N#CC(=Cc1ccc2c(c1)CCO2)S(=O)(=O)c1ccc(Cl)cc1Cl,,0.05,,,,378.98,0,4,3,92.8788,67.16,4.26668
N#CC(Cc1ccc(-c2ccc3oc(=O)n(CC(F)F)c3c2)cc1)NC(=O)C1CNCCCO1,2.46,0.07,,,,470.18,2,7,7,120.3884,109.29,2.45598
N#CC1(c2ccccc2)CCN(Cc2cc(C(=O)NC3CCCCC3O)c(=O)n3ccccc23)CC1,3.39,0.148,,,,484.25,2,6,5,137.64,97.84,3.39018
N#CC1(c2ccccc2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1,3.06,0.1,,,,387.16,1,5,4,108.8703,85.81,3.05508
N#CC1(c2ccccc2)CCN(Cc2cc3c(c4ccccc24)CN(C2CCCCC2O)C3=O)CC1,5.16,0.011,,,,479.26,1,4,4,140.3283,67.57,5.15648
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCC3(F)F)c(=O)n3ccccc23)CC1,4.06,0.105,,,,505.23,1,6,5,134.3752,90.5,4.05958
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCC3)c(=O)n3ccccc23)CC1,3.81,0.066,,,,469.25,1,6,5,134.0452,90.5,3.81438
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCCCC3F)c(=O)n3ccccc23)CC1,3.76,0.185,,,,487.24,1,6,5,134.3242,90.5,3.76238
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)NC3CCOCC3)c(=O)n3ccccc23)CC1,2.66,0.49,,,,471.23,1,7,5,131.0132,99.73,2.66068
N#CC1(c2ccccn2)CCN(Cc2cc(C(=O)O)c(=O)n3ccccc23)CC1,2.45,0.291,,,,388.15,1,6,4,106.6653,98.7,2.45008
N#CC1(c2ccccn2)CCN(Cc2cc3c(c4ccccc24)CN(C2CCCCC2O)C3=O)CC1,4.55,0.08,,,,480.25,1,5,4,138.1233,80.46,4.55148
N#CC1(c2cccnn2)CCN(Cc2cc3c(c4ccccc24)CN(C2CCCCC2O)C3=O)CC1,3.95,0.144,,,,481.25,1,6,4,135.9183,93.35,3.94648
N#CC1(c2ccncn2)CCN(Cc2cc3c(c4ccccc24)CN(C2CCCCC2O)C3=O)CC1,3.95,0.09,,,,481.25,1,6,4,135.9183,93.35,3.94648
N#CC1(c2cnccn2)CCN(Cc2cc3c(c4ccccc24)CN(C2CCCCC2O)C3=O)CC1,3.95,0.086,,,,481.25,1,6,4,135.9183,93.35,3.94648
N#CC1(COc2nc(C3CC3)c(C(=O)NC3C4CC5CC3CC(O)(C5)C4)s2)CC1,3.37,0.16,,,,413.18,2,6,6,106.623,95.24,3.37248
N#CC1(N=C(O)C2CCCCC2C(=O)N2CCN(c3ccccc3)CC2)CC1,,0.28,,,,380.22,1,4,4,108.3248,79.93,3.15428
N#CC1(N=C(O)C2CCCCC2C(=O)N2CCN(c3nc4ccccc4s3)CC2)CC1,2.92,0.17,,,,437.19,1,6,4,121.5028,92.82,3.76398
N#CC1(NC(=O)C(Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3ccc(F)nc3)n2)CC1,2.87,0.0148,,,,537.09,2,8,8,117.9259,134.82,2.86688
N#CC1(NC(=O)C(Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(-c3cccnc3)n2)CC1,2.73,0.0395,,,,519.1,2,8,8,117.9679,134.82,2.72778
N#CC1(NC(=O)C2CCCCC2C(=O)N2CCN(c3nc4c(s3)COCC4)CC2)CC1,1.84,0.49,,,,443.2,1,7,4,115.4357,98.56,1.84318
N#CC1(NC(=O)C2CCCCC2C(=O)N2CCN(c3nc4ccccc4s3)CC2)CC1,2.92,0.17,,,,437.19,1,6,4,119.5817,89.33,2.92368
N#CC1(NC(=O)C2CCCCC2C(=O)N2CCN(c3nc4ccncc4s3)CC2)CC1,,,4.9,12.46707,,438.18,1,7,4,117.3767,102.22,2.31868
N#CC1(NC(=O)C2CCCCC2C(=O)N2CCN(c3nc4cnccc4s3)CC2)CC1,2.32,0.35,,,,438.18,1,7,4,117.3767,102.22,2.31868
N#Cc1c(F)cc(-n2c(C(=O)NC3CC3)cc3cccnc32)cc1F,3.07,0.235,,,,338.1,1,4,3,86.1892,70.71,3.06758
N#Cc1cc(C(=O)NCCCN2CCCC2)cc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1,5.29,0.038,,,,560.33,2,5,10,169.8729,78.4,5.28698
N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3)c2)c(Cl)c1,3.86,0.022,,,,374.03,2,4,4,94.7209,94.88,3.86088
N#Cc1cc(Cl)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c(Cl)c1,3.81,0.068,,,,392.02,2,4,4,94.9999,94.88,3.80888
N#Cc1cc(Cl)cc(Oc2c(Cl)ccn(Cc3n[nH]c4ncccc34)c2=O)c1,4.14,0.033,,,,411.03,1,6,4,104.9437,96.59,4.13868
N#Cc1cc(F)c(C(=O)Nc2ccnc(NC(=O)C3CC3F)c2)c(Cl)c1,3.29,0.134,,,,376.05,2,4,4,89.9479,94.88,3.29458
N#Cc1cc(F)cc(C(=O)Nc2cccc(Cl)c2)c1,3.6,0.029,,,,274.03,1,2,2,70.5202,52.89,3.60308
N#Cc1cc(F)cc(Oc2ccc3c(c2C(F)F)C(O)C(F)(F)S3(=O)=O)c1,3.84,0.37,,,,405.01,1,5,3,79.6806,87.39,3.84078
N#Cc1cc(S(=O)(=O)Nc2ccc(F)cn2)ccc1Oc1ccc(CO)c(Cl)c1,3.83,0.0083,,,,433.03,2,6,6,103.6093,112.31,3.83118
N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1,4.48,0.00543,,,,504.03,1,9,6,114.4185,130.75,4.47868
N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNCCC2CCNCC2)c1,7.23,0.00497,6.5,16.53795,,719.2,3,10,12,183.9769,141.92,7.22998
N#CC1CC1c1c(Cl)ccc2nc(Cn3nc(C(F)(F)F)cc3Cl)cc(=O)n12,3.89,0.056,,,,427.02,0,6,3,94.274,75.98,3.89198
N#CC1CCC(C#N)N1C(=O)CNC1(CO)CCCC1,0.29,0.77,,,,276.16,2,5,4,71.1695,100.15,0.28786
N#Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2cc(C(=O)O)ccc2F)cc1,4.27,0.046,,,,411.1,1,5,4,114.3423,95.98,4.26508
N#Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2ccc[n+]([O-])c2)cc1,3.06,0.321,,,,366.11,0,5,3,106.385,85.62,3.06118
N#Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)cc1,4.13,0.035,,,,393.11,1,5,4,114.3843,95.98,4.12598
N#Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2cccc(C(=O)O)c2)s1,4.19,0.008,,,,399.07,1,6,4,112.2613,95.98,4.18748
N#Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2cccc(C(N)=O)c2)cc1,3.53,0.029,,,,392.13,1,5,4,115.9429,101.77,3.52668
N#Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2cccc(S(N)(=O)=O)c2)cc1,3.08,0.029,,,,428.09,1,6,4,118.7982,118.84,3.07518
N#Cc1ccc(C=Cc2nc3ccccc3c(=O)n2-c2ccccc2O)cc1,4.13,0.019,,,,365.12,1,5,3,109.0898,78.91,4.13338
N#Cc1ccc(-c2ccc(C3=NOC(c4ccccc4-c4cncnc4)N3c3ccc(N4CCNCC4)cc3)o2)cc1,5.58,0.035,,,,553.22,1,9,6,160.6937,102.81,5.58208
N#Cc1ccc(-c2ccc(CC(C#N)NC(=O)C3CCCCC3N)cc2)cc1,3.29,0.07,,,,372.2,2,4,5,107.7741,102.7,3.29366
N#Cc1ccc(-c2ccc(CC(C#N)NC(=O)C3CCCCCC3N)cc2)cc1,3.68,0.03,,,,386.21,2,4,5,112.3911,102.7,3.68376
N#Cc1ccc(-c2ccc(CC(C#N)NC(=O)C3CNCCCO3)cc2)cc1,2.15,0.09,,,,374.17,2,5,5,105.0674,97.94,2.15466
N#Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1,3.29,0.093,,,,391.08,1,6,2,105.2189,105.13,3.29008
N#Cc1ccc(-c2ccc(NC(=O)Nc3ccc(-c4ccnc5nc[nH]c45)cc3)cc2)cc1,,,67.61,172.020123,,430.15,3,4,4,128.5591,106.49,5.80758
N#Cc1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)cc1,1.06,0.11,,,,391.08,4,7,4,95.9982,123.17,1.05738
N#Cc1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,0.4,0.01,,,,357.12,4,7,4,90.9882,123.17,0.40398
N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)cn23)cc1,4.01,0.003,,,,408.16,0,5,3,117.5015,70.63,4.01238
N#Cc1ccc(-c2cnc3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nn23)cc1,3.41,0.001,,,,409.15,0,6,3,115.2965,83.52,3.40738
N#Cc1ccc(-c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2)cc1,2.53,,64.2,163.34406,,352.12,1,7,3,97.6277,108.44,2.52508
N#Cc1ccc(CCNC(=O)C2CCN2c2cc(-c3ccc(C4CCC(C(=O)O)CC4)cc3)nc(C(F)(F)F)n2)cc1,5.33,0.001,,,,577.23,2,6,8,148.4265,119.21,5.33008
N#Cc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1,2.34,0.044,,,,387.14,0,7,3,94.431,73.35,2.33698
N#Cc1ccc(N2CCN(C3C=C(c4cc5ncccc5c(=O)[nH]4)CC3)CC2)cc1,3.16,0.017,,,,397.19,1,5,3,118.3057,76.02,3.16278
N#Cc1ccc(N2CCN(Cc3cc(C(=O)O)c(=O)n4ccccc34)CC2)cc1,2.19,0.134,,,,388.15,1,6,4,109.2733,89.05,2.19158
N#Cc1ccc(NC(=O)NC2C3CC4CC(C3)CC2C4)cc1,3.5,0.01,,,,295.17,2,2,2,84.1444,64.92,3.50448
N#Cc1ccc(NCC(F)(F)c2ccc(F)c(F)c2)c(F)c1CC(=O)NCCONC(=N)N,2.25,0.01,,,,470.15,5,5,10,107.5722,136.05,2.25285
N#Cc1ccc(NCC(F)(F)c2cccc(Cl)c2)c(F)c1CC(=O)NCCONC(=N)N,2.63,0.048,,,,468.13,5,5,10,112.6662,136.05,2.62805
N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(=O)NCCONC(=N)N,2.11,0.15,,,,452.16,5,5,10,107.6142,136.05,2.11375
N#Cc1ccc(NCC(F)(F)c2ccccc2)c(F)c1CC(=O)NCCONC(=N)N,1.97,0.063,,,,434.17,5,5,10,107.6562,136.05,1.97465
N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCc1ccc(N)nc1,3.13,0.15,,,,440.16,3,6,8,111.9358,116.72,3.13238
N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCc1ccc2c(N)noc2c1,3.88,0.013,,,,480.15,3,7,8,121.7078,129.86,3.87858
N#Cc1ccc(NCC(F)(F)c2ccccn2)c(F)c1CC(=O)NCCONC(=N)N,1.37,0.44,,,,435.16,5,6,10,105.4512,148.94,1.36965
N#Cc1ccc(NCc2cccc3cccnc23)c(F)c1CC(=O)NCCONC(=N)N,1.93,0.004,,,,435.18,5,6,9,117.9002,148.94,1.93105
N#Cc1ccc(Oc2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2C#N)cc1Cl,4.21,0.0012,,,,428.01,1,6,5,102.4015,115.87,4.21056
N#Cc1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1,3.06,0.153,,,,295.04,1,5,3,79.3689,89,3.05918
N#Cc1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)c3nccs3)CC2)cc1,4.57,0.04,,,,451.17,1,6,8,121.9458,69.38,4.57088
N#Cc1ccc(OCCCN2CCC(C(O)(c3nccs3)C3CCCC3)CC2)cc1,4.57,0.117,,,,425.21,1,6,8,118.4018,69.38,4.57368
N#Cc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2,1.26,0.23,,,,462.2,2,8,6,123.6684,119.82,1.26378
N#Cc1ccc2ccc(=O)n(CCN3CCC(NCc4cc5c(cn4)OCCO5)CC3)c2c1,2.29,0.28,,,,445.21,1,8,6,124.4517,92.41,2.29358
N#Cc1ccc2nnc(C(=O)N3CCC(c4cccc(F)c4C(F)(F)F)CC3)n2c1,3.78,0.03,,,,417.12,0,5,2,96.9825,74.29,3.77868
N#Cc1ccc2nnc(C(=O)N3CCC(c4ccccc4C(F)(F)F)CC3)n2c1,3.64,0.031,,,,399.13,0,5,2,97.0245,74.29,3.63958
N#Cc1cccc(C(=O)NC2CCCC(NC(=O)c3ccccn3)C2)c1,2.42,0.157,,,,348.16,2,4,4,96.3704,94.88,2.42428
N#Cc1cccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c1Cl,3.29,0.059,,,,391.08,1,6,2,105.2189,105.13,3.29008
N#Cc1cccc(-c2cccc(C(=O)O)c2)c1,,,8.13,20.685159,,223.06,1,2,2,63.5523,61.09,2.92348
N#Cc1cccc(Cl)c1-c1ccc(N2CCOc3ncnc(N)c3C2=O)cc1,3.29,0.206,,,,391.08,1,6,2,105.2189,105.13,3.29008
N#Cc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1,3.05,5.1,,,,269.04,2,2,1,74.0804,72.44,3.04828
N#Cc1cccc(N=C(O)N2CCC3(CC2)C(=O)N(c2cccc(Cl)c2)C3c2ccccn2)c1,5.01,0.013,,,,471.15,1,4,3,130.0368,92.82,5.02248
N#Cc1cccc(NC(=O)N2CCC3(CC2)C(=O)N(c2cccc(Cl)c2)C3c2ccccn2)c1,5.01,0.013,,,,471.15,1,4,3,129.3317,89.33,5.00888
N#Cc1cccc(Nc2cc(-c3cnn4ncccc34)ccn2)c1,3.41,0.01,,,,312.11,1,6,3,90.6577,78.9,3.40658
N#Cc1cccc(Nc2cccc(-c3cnn4ncccc34)c2)c1,4.01,0.01,,,,311.12,1,5,3,92.8627,66.01,4.01158
N#Cc1cccc(Nc2cccc(-c3cnn4ncccc34)n2)c1,3.41,0.01,,,,312.11,1,6,3,90.6577,78.9,3.40658
N#Cc1cccc(Nc2nccc(-c3c(C4CC4)nn4nc(N5CCOCC5)ccc34)n2)c1,3.52,,,,,438.19,1,9,5,123.4597,104.26,3.51558
N#Cc1cccc(Nc2nccc(-c3c(-c4ccc(C(F)(F)F)cc4)nn4ncccc34)n2)c1,5.49,0.03,,,,457.13,1,7,4,118.8907,91.79,5.48738
N#Cc1cccc(Nc2nccc(-c3c(CO)nn4nc(N5CCOCC5)ccc34)n2)c1,2.13,,,,,428.17,2,10,5,117.4075,124.49,2.13048
N#Cc1cccc(Nc2nccc(-c3c(CO)nn4ncccc34)n2)c1,2.29,0.07,,,,343.12,2,8,4,94.3755,112.02,2.29388
N#Cc1cccc(Nc2nccc(-c3cnn4ccccc34)n2)c1,3.41,0.01,,,,312.11,1,6,3,90.6577,78.9,3.40658
N#Cc1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1,2.8,0.02,,,,313.11,1,7,3,88.4527,91.79,2.80158
N#Cc1cccc(Oc2nccc(-c3cnn4ncccc34)n2)c1,2.85,0.1,,,,314.09,0,7,3,85.244,88.99,2.85028
N#Cc1cccc(S(=O)(=O)c2cnc3cc(F)ccc3c2-c2ccc(Cl)cc2)c1,5.4,0.0039,,,,422.03,0,4,3,108.7558,70.82,5.39878
N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncc2)cc1,3.68,0.085,,,,329.12,1,4,5,93.0802,75.01,3.67558
N#Cc1ccccc1Oc1ccc(C(=O)NCc2ccncn2)cc1,3.07,0.27,,,,330.11,1,5,5,90.8752,87.9,3.07058
N#Cc1ccccc1SC1=C(O)CC(c2c(Cl)cccc2Br)CC1=O,5.98,0.002,,,,432.95,1,4,3,102.8028,61.09,5.98258
N#Cc1ccccc1SC1=C(O)CC(c2ccccc2)CC1=O,4.57,0.001,,,,321.08,1,4,3,90.0928,61.09,4.56668
N#CC1CCCN1C(=O)C1CCCN1C(=O)CCCc1ccc(I)cc1,3.12,0.937,,,,465.09,0,3,5,107.18,64.41,3.11948
N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,2.74,0.032,153,389.2779,,450.18,1,6,4,128.6802,105.98,2.74298
N#Cc1cnc(Nc2cc(CN3CCN(C(=O)CO)CC3)ccn2)s1,0.79,0.262,,,,358.12,2,8,5,93.2915,105.38,0.78988
N#Cc1cnc(Nc2cc(CN3CCN(C(N)=O)CC3)ccn2)s1,1.35,0.092,,,,343.12,2,7,4,90.7821,111.17,1.34968
N#Cc1cnc(Nc2cc(CN3CCNCC3)ccn2)s1,1.56,0.694,,,,300.12,2,7,4,82.4954,76.87,1.55858
N#Cc1cnc(Nc2cc(CN3CCOCC3)ccn2)s1,1.99,0.091,,,,301.1,1,7,4,80.4447,74.07,1.98558
N#Cc1cnc(Nc2cc(NCC3CNCCO3)c(C(F)(F)F)cn2)cn1,1.91,0.0021,,,,379.14,3,8,5,90.3681,107.78,1.90598
N#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(=O)NCCONC(=N)N,-0.15,0.51,,,,434.16,5,8,10,106.0492,170.94,-0.15025
N#Cc1cnc(NCC(F)(F)c2ccccc2)c(=O)n1CC(O)=NCCONC(=N)N,-0.15,0.51,,,,434.16,5,8,10,107.9703,174.43,0.69005
N#Cc1cnc2c(ccn2-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)c1,0.73,0.05,,,,431.09,4,9,4,105.1902,140.99,0.72928
N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)Nc2ccc(S(N)(=O)=O)cc2)CC1,2.75,0.064,,,,453.13,2,6,4,117.7979,129.18,2.74808
N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)NCc2ccccc2)CC1,3.78,0.031,,,,388.17,1,4,4,109.6417,69.02,3.77838
N#Cc1cncc(Oc2cc(C(=O)Nc3ccc(F)cn3)c3ncnn3c2)c1,2.57,0.135,,,,375.09,1,8,4,94.1612,118.09,2.57468
N#Cc1cnn2c(NC3CC3)cc(-n3ccc4ccc(CO)cc43)nc12,2.61,0.019,,,,344.14,2,7,4,97.1025,91.17,2.61148
N#Cc1csc(NC(=O)C2c3ccccc3Oc3ccccc32)n1,3.89,0.027,,,,333.06,1,5,2,90.2597,75.01,3.89108
N#CCC1CCC(n2c(=O)[nH]c3cnc(Nc4ccc[nH]c4=O)nc32)CC1,2.2,0.17,,,,365.16,3,7,4,99.7191,132.25,2.19648
N#CCc1cccc(Cl)c1-c1ccc2[nH]c(=O)[nH]c2c1,3.24,2.7,,,,283.05,2,2,2,78.6824,72.44,3.24268
N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)c(F)c1,3.31,0.027,,,,307.1,1,2,4,84.0958,61.09,3.30878
N#CCCCn1c(Cn2c(=O)n(C3CC3)c3ccncc32)cc2cc(Cl)ccc21,4.49,0.036,,,,405.14,0,6,6,113.161,68.54,4.49308
N#CCN=C(O)C1CCCCC1C(=O)N1CCN(c2ccc(C#N)cc2)CC1,,0.53,,,,379.2,1,5,4,105.9418,103.72,2.49336
N#CCN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,3.09,0.9991,,,,384.04,2,4,3,100.5519,88.99,3.09408
N#CCN1CCC(n2c(=O)cnc3cnc4ccc(-c5ccc(N)nc5)cc4c32)CC1,2.75,0.36,,,,411.18,1,8,3,119.2714,113.72,2.74938
N#CCNC(=O)C1CCCCC1C(=O)N1CCN(c2ccc(C#N)cc2)CC1,1.65,0.53,,,,379.2,1,5,4,104.0207,100.23,1.65306
N#CCNC(=O)C1CCCCC1C(=O)N1CCN(c2ccc(F)cc2)CC1,1.92,0.39,,,,372.2,1,4,4,99.2637,76.44,1.92048
N=C(c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCC1,5.05,0.11,,,,461.16,3,4,5,130.2901,98.18,5.05087
N=C(N)c1cc2c(OC(COC(=O)Nc3ccccc3CN3CCNCC3)c3ccccc3)cccc2s1,4.96,0.05,,,,529.21,4,7,9,152.2115,112.7,4.95937
N=C(N)c1ccc(CN=C(O)C2CCCN2C(=O)C(NCC(=O)O)C(c2ccccc2)c2ccccc2)s1,,0.514,,,,533.21,5,6,11,147.9914,152.1,3.35457
N=C(N)c1ccc(CNC(=O)C2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)CC(NS(=O)(=O)Cc4ccccc4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F,2.33,0.67,,,,935.36,8,10,8,240.5812,256.22,2.96697
N=C(N)c1ccc(CNC(=O)C2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)CC(NS(=O)(=O)Cc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F,1.55,0.61,,,,907.33,8,10,8,231.3472,256.22,2.18677
N=C(N)c1ccc(CNC(=O)C2CCCN2C(=O)C(NCC(=O)O)C(c2ccccc2)c2ccccc2)s1,2.51,0.491666667,,,,533.21,5,6,11,146.0703,148.61,2.51427
N=C(N)NOCCNC(=O)Cn1c(Cl)cnc(NCC(F)(F)c2ccccc2)c1=O,0.63,0.12,,,,443.13,5,7,10,106.3442,147.15,0.63147
N=C(NCCCOc1ccc(F)cc1)Nc1ccc(Cl)cc1,3.88,0.066,,,,321.1,3,2,6,87.3161,57.14,3.88447
N=C(NCCCOc1ccc(F)cc1)Nc1ccc(I)cc1,3.84,0.034,,,,413.04,3,2,6,95.0231,57.14,3.83567
N=C(O)C1C(c2ccccc2)CCN1C(=O)C(N)Cc1ccccc1,1.43,0.6,,,,337.18,3,3,5,97.7779,90.41,2.47637
N=C(O)c1cnc(NC2CCCCC2N)[nH]c1=Nc1cccc(-n2nccn2)c1,1.58,0.014,,,,393.2,5,8,5,108.4813,153.88,1.78797
N=C(O)CN1CCN(Cc2nc(-c3cn(CC4CCOCC4)c4c(Cl)cccc34)no2)CC1,2.37,0.04,,,,472.2,2,8,7,125.8555,103.64,3.42417
N=c1[nH]c2cccnc2n1CC(O)c1cccc(Cl)c1Cl,,0.118,,,,322.04,3,4,3,81.3602,77.69,2.88427
N=c1[nH]cc(F)c2c1ncn2C1CCC(O)C1O,,0.999,,,,252.1,4,5,1,60.181,97.92,0.03967
N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1,,,35.48,90.271764,,454.09,1,7,3,117.2215,97.29,3.72997
N=c1ccn(CC(CO)OCP(=O)(O)O)c(O)n1,-1.66,0.948,,,,279.06,5,7,6,58.6164,148.89,-1.41913
N=c1nc(N2CCC(N)C2)c2c([nH]1)-c1ccccc1CCC2,1.75,0.52,,,,295.18,3,4,1,86.7088,81.79,1.58227
N=c1nc(N2CCNCC2)c2c([nH]1)C(c1ccccc1)CCCC2,,0.41,,,,323.21,3,4,2,95.3651,67.8,2.15707
N=c1nc(N2CCNCC2)c2c([nH]1)-c1cc(F)ccc1CCC2,1.76,0.39,,,,313.17,3,4,1,86.9441,67.8,1.59357
N=c1nc(N2CCNCC2)c2c([nH]1)-c1ccccc1C2,1.04,0.72,,,,267.15,3,4,1,77.7671,67.8,0.86997
N=c1nc(N2CCNCC2)c2c([nH]1)-c1ccccc1CC2,1.23,0.59,,,,281.16,3,4,1,82.3691,67.8,1.06437
N=c1nc(N2CCNCC2)c2c([nH]1)-c1ccccc1CCC2,1.62,0.56,,,,295.18,3,4,1,86.9861,67.8,1.45447
N=c1nc(O)c2ncn(CCC(CO)CO)c2[nH]1,,0.9,,,,253.12,5,7,5,61.6768,131.04,-1.06463
N=c1nc2ccc(-c3cncc(NS(=O)(=O)c4ccc(Cl)cc4)c3)cn2[nH]1,,0.01,,,,400.05,3,6,4,100.8889,116,2.65807
NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccc(F)cc2)n1,2.47,0.07,,,,457.16,2,6,8,122.3546,119.97,2.4689
NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-n1ccc(-c2ccccc2)n1,2.33,0.07,,,,439.16,2,6,8,122.3966,119.97,2.3298
NC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1,2.01,0.19,,,,298.13,2,3,6,82.8911,81.42,2.0094
NC(=O)C(CCC1(N2CC(Oc3cccc(O)c3)C2)CCCC1)(c1ccccc1)c1ccccc1,5.02,,121,307.8603,,470.26,2,4,9,137.3872,75.79,5.0198
NC(=O)C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2,2.85,0.18,,,,373.25,1,3,5,103.5018,69.39,2.8508
NC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl,6.13,,3,7.6329,,464.14,1,2,5,129.9444,46.33,6.1329
NC(=O)C1C(c2ccccc2)CCN1C(=O)C(N)Cc1ccccc1,1.43,0.6,,,,337.18,2,3,5,96.6168,89.42,1.4264
NC(=O)c1c(F)ccc(OCc2nc3cc(Cl)ccc3s2)c1F,3.91,0.0001,,,,354,1,4,4,83.8379,65.21,3.9058
NC(=O)c1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCN2CCC2)CC1,3.27,0.21,,,,532.23,2,8,7,132.8303,119.19,3.2688
NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCNC(=O)CCc1c[nH]c3ccccc13)C2,5.12,0.001,,,,578.19,5,5,10,160.1577,132.35,5.1229
NC(=O)c1cc(-c2ccc(F)cc2)c2ccc(CN3C(=O)CCC3=O)cc2n1,2.79,0.025,,,,377.12,1,4,4,100.4459,93.36,2.7888
NC(=O)c1cc(-c2ccc(F)cc2)n2nc(CCc3ccnc(C(F)(F)F)c3)cc2n1,3.83,0.02,,,,429.12,1,5,5,103.5459,86.17,3.8333
NC(=O)c1cc(-c2ccc(F)cc2)n2nc(COc3ccnc(Br)c3)cc2n1,3.37,0.03,,,,441.02,1,6,5,103.1679,95.4,3.3708
NC(=O)c1cc(-c2ccc(F)cc2)n2nc(COc3ccnc(C(F)(F)F)c3)cc2n1,3.63,0.01,,,,431.1,1,6,5,100.4699,95.4,3.6271
NC(=O)c1cc(-c2ccc(F)cc2F)n2nc(COc3ccnc(C(F)(F)F)c3)cc2n1,3.77,0.03,,,,449.09,1,6,5,100.4279,95.4,3.7662
NC(=O)c1cc(Cl)c2c(Cl)c(C3CC3)n(C3CCCNC3)c2n1,3.24,0.01,,,,352.09,2,4,3,91.3866,72.94,3.2439
NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cnc(N)c2s1,3.42,0.0187,,,,319.02,2,5,3,84.0763,91.23,3.4231
NC(=O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,3.84,0.02,,,,304.01,1,4,3,79.6639,65.21,3.8409
NC(=O)c1cc2c(Oc3ccc(OC(F)(F)F)cc3)cncc2s1,4.09,0.021,,,,354.03,1,5,4,81.3369,74.44,4.0861
NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1,3.65,,5.515,14.0318145,,392.1,2,4,6,94.4327,94.55,3.6452
NC(=O)c1ccc(Cc2ccccc2)cc1,2.38,0.018,,,,211.1,1,1,3,64.2079,43.09,2.3763
NC(=O)c1ccc(Oc2cncc3sc(C(N)=O)cc23)cc1,2.29,0.227,,,,313.05,2,5,4,83.1718,108.3,2.2864
NC(=O)c1ccc2c(c1)CCCN2Cc1ccc(C(=O)NO)cc1,1.86,0.142,,,,325.14,3,4,4,90.0256,95.66,1.8573
NC(=O)c1cccc(C2CC3CCC(C2)N3CCN(CC2CCCCC2)C(=O)C(O)CO)c1.O=S(=O)(O)O,2.26,0.77,,,,555.26,5,7,9,140.8759,181.7,1.6052
NC(=O)c1cccc(-c2ccc3c(c2)sc2c(N)ncnc23)c1,3.19,0.037,,,,320.07,2,5,2,93.2873,94.89,3.1926
NC(=O)c1cccc(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1,3.26,0.72,,,,395.16,2,5,6,104.4786,93.79,3.2584
NC(=O)c1cccc2c(NC(CN3CCC3)c3ccc(Cl)c(C(F)(F)F)c3)ncnc12,4.26,0.05,,,,449.12,2,5,6,111.9306,84.14,4.2598
NC(=O)c1cccn2cc(-c3cccc(-c4cncc(OCCF)c4)c3)nc12,3.51,0.01,,,,376.13,1,5,6,103.8469,82.51,3.5105
NC(=O)c1ccn(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)c1,2.43,0.61,,,,366.16,2,6,6,98.0906,98.72,2.4341
NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1,2.38,0.49,,,,384.15,2,6,6,98.3696,98.72,2.3821
NC(=O)c1ccn(-c2cnc(NCC3(c4ncccc4F)CCC3)nc2)c1,2.43,0.51,,,,366.16,2,6,6,98.0906,98.72,2.4341
NC(=O)c1ccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c1,,,3.72,9.464796,,382.18,2,4,4,114.2983,86.41,4.1051
NC(=O)c1cn(CC(=O)N2C(C(=O)Nc3cccc(Br)n3)CC3CC32)c2ccccc12,2.53,0.131,,,,481.07,2,5,5,118.1686,110.32,2.5258
NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1,3.85,,3,7.6329,,343.17,2,3,4,103.3433,82,3.8524
NC(=O)c1cnc(NC2CCCCC2N)nc1Nc1cccc(-n2nccn2)c1,1.58,0.014,,,,393.2,4,9,6,109.0457,149.66,1.5816
NC(=O)c1cnc2c(NC3CC3F)cc(Nc3cccc(-c4ccc(C(F)(F)F)cc4F)c3)nn12,4.92,0.004,,,,488.14,3,6,6,118.5493,97.34,4.919
NC(=O)c1cncc(-c2ccc(C3CCC(CC(=O)O)CC3)cc2)n1,2.99,0.035,,,,339.16,2,4,5,92.9377,106.17,2.991
NC(=O)c1cncc(-c2ccc(C3CCC(CCO)CC3)cc2)n1,2.9,0.028,,,,325.18,2,4,5,92.3877,89.1,2.8987
NC(=O)c1cnn(-c2ccc(NCC3(c4ncccc4F)CC(F)C3)nn2)c1,1.78,0.36,,,,385.15,2,7,6,96.1646,111.61,1.7771
NC(=O)c1cnn(-c2ccc(NCC3(c4ncccc4F)CCC3)nn2)c1,1.83,0.55,,,,367.16,2,7,6,95.8856,111.61,1.8291
NC(=O)c1cnn(-c2cnc(NCC3(c4ncccc4F)CC(F)C3)nc2)c1,1.78,0.85,,,,385.15,2,7,6,96.1646,111.61,1.7771
NC(=O)c1ncc(F)c2c(C(=O)C(=O)N3CCN(C(=O)c4ccccc4)CC3)c[nH]c12,0.97,0.04,,,,423.13,2,5,4,107.8256,129.46,0.9682
NC(=O)c1nn(CC(=O)N2C(C(=O)Nc3cccc(Br)n3)CC3CC32)c2ccccc12,1.92,0.08,,,,482.07,2,6,5,115.9636,123.21,1.9208
NC(=O)Cc1ccc(-c2ccc(N3CCOc4ncnc(N)c4C3=O)cc2)c(Cl)c1,2.45,0.172,,,,423.11,2,6,4,113.4023,124.43,2.4462
NC(=O)CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21,2.06,0.9962,,,,402.06,3,4,4,104.1333,108.29,2.0558
NC(=O)COc1ccc2c(c1)S(=O)(=O)N=C(c1c(O)c3cc(F)ccc3n(CCC3CC3)c1=O)N2,2.07,0.001,,,,500.12,3,8,7,125.6487,153.08,2.0714
NC(=O)n1cc(NC(=O)N2C(C(=O)Nc3cccc(Br)n3)CC3CC32)c2ccccc21,3.36,0.036,,,,482.07,3,5,3,118.6438,122.35,3.359
NC(=O)n1cc(NC(=O)N2C(C(=O)Nc3cccc(C(F)(F)F)n3)CC3CC32)c2ccccc21,3.62,0.048,,,,472.15,3,5,3,115.9458,122.35,3.6153
NC(=O)NC(=O)C(Nc1ccc2c(c1)CCC2)c1ccccc1,,,13.8,35.11134,,309.15,3,3,4,88.9988,84.22,2.5234
NC(=O)Nc1sc(-c2ccccc2)cc1C(=O)NC1CCCNC1,2.39,0.077,,,,344.13,4,4,4,96.319,96.25,2.3875
NC(C(=O)N1CC(CNc2ccc(F)cc2)C2(C1)CN(c1cc(F)cc(F)c1)C2)c1ccc(O)cc1,3.89,0.025,,,,496.21,3,5,6,130.9989,81.83,3.8864
NC(C(=O)N1CCCC1C(=O)NCc1cc(Cl)ccc1OCC(=O)NC1CC1)C1CCCCC1,2.51,0.12,,,,490.23,3,5,9,129.2438,113.76,2.5122
NC(C(=O)N1CCCC1C(O)=NCc1cc(Cl)ccc1OCC(O)=NC1CC1)C1CCCCC1,,0.12,,,,490.23,3,5,9,133.086,120.74,4.1928
NC(CC(=O)N1CCN(C(=O)c2ccccn2)CC1)Cc1cc(F)c(F)cc1F,,0.497,,,,406.16,1,4,5,99.3329,79.53,1.7434
NC(CC(=O)O)Cn1nnc(-c2ccc(Oc3ncc(Cl)cc3F)cc2)n1,2.12,0.921,,,,392.08,2,8,7,92.7602,129.04,2.1219
NC(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)=NO,2.32,0.994,,,,417.07,4,5,4,108.3478,123.81,2.3169
NC(Cn1c(=O)cnc2ccc(F)cc21)C1CCC(NCc2ccc3c(n2)NC(=O)CO3)CC1,1.94,0.7,,,,466.21,3,8,6,124.8838,124.16,1.9374
NC(Cn1c(=O)cnc2ccc(F)cc21)C1CCC(NCc2ncc3c(n2)NC(=O)CO3)CC1,1.33,0.73,,,,467.21,3,9,6,122.6788,137.05,1.3324
NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OC3CC3)c(Cl)cc21,2.26,0.031,,,,418.11,5,9,8,99.5626,168.38,-0.0754
NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCC3CC3)c(Cl)cc21,2.51,0.04,,,,432.13,5,9,9,104.1316,168.38,0.1722
NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCC3CCC3)c(Cl)cc21,2.9,0.019,,,,446.15,5,9,9,108.7486,168.38,0.5623
NC(CO)(CO)CO.O=C(O)CCn1c(=O)oc2cc(OCc3ccccn3)c(Cl)cc21,2.7,0.074,,,,469.13,5,10,9,114.4816,181.27,0.3574
NC(N)=Nc1nccc2c(Cl)cc(-c3cccc(C(=O)O)c3)cc12,3.16,0.002,,,,340.07,3,3,3,94.6181,114.59,3.1583
NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,2.23,0.22,15,38.1645,,384.15,3,5,4,105.5528,99.93,2.2254
NC1(c2ccc(-c3c(-c4ccccc4)ccc4ccnn34)cc2)CCC1,,,10.23,26.028189,,339.17,1,3,3,105.7804,43.32,5.0062
NC1(c2ccc(-c3c(-c4ccccc4)ccn4ccnc34)cc2)CCC1,,,9.12,23.204016,,339.17,1,3,3,105.7804,43.32,5.0062
NC1(c2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CCC1,5.91,,13.49,34.322607,,350.18,1,2,3,112.3314,38.91,5.9067
NC1(c2ccc(-c3nc4ccccn4c3-c3ccccc3)cc2)CCC1,5.01,,18.2,46.30626,,339.17,1,3,3,105.7804,43.32,5.0062
NC1(c2ccc(-c3ncc4cccnc4c3-c3ccccc3)cc2)CCC1,,,19.5,49.61385,,351.17,1,3,3,110.1264,51.8,5.3017
NC1(c2ccc(-c3ncc4cnccc4c3-c3ccccc3)cc2)CCC1,5.3,,300,763.29,,351.17,1,3,3,110.1264,51.8,5.3017
NC1(c2ccc(-c3ncc4nccn4c3-c3ccccc3)cc2)CCC1,4.4,,3,7.6329,,340.17,1,4,3,103.5754,56.21,4.4012
NC1(c2ccc(-c3nn4ccnc4cc3-c3ccccc3)cc2)CCC1,4.4,,7.76,19.743768,,340.17,1,4,3,103.5754,56.21,4.4012
Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,5.15,0.0007575,5.62,14.298966,,498.97,3,7,6,117.8526,122.99,5.1544
NC1=Nc2ccccc2Sc2cccc(F)c21,,,13.18,33.533874,,244.05,1,3,0,67.3494,38.38,3.3273
NC1=Nc2ccccc2Sc2ccccc21,,,7.94,20.201742,,226.06,1,3,0,67.3914,38.38,3.1882
NC1=NS(=O)(=O)c2ccccc21,0.09,0.48,,,,182.01,1,3,0,44.3522,72.52,0.0942
Nc1c(C(=O)c2ccncc2)sc2nc(O)c3c(c12)CCCC3,3.09,0.005,,,,325.09,2,6,2,90.0087,89.1,3.0889
Nc1c(C(=O)c2ccncc2)sc2nc(OCc3ccncc3)c3c(c12)CCC3,3.97,0.005,,,,402.12,1,7,5,112.2959,90.99,3.9672
Nc1c(C(=O)c2ccncc2)sc2nc(OCCN3CCOCC3)c3c(c12)CCC3,2.7,0.005,,,,424.16,1,8,6,116.4809,90.57,2.7042
Nc1c(C(=O)NCC(O)(CN(CCF)C(=O)c2c(F)cccc2F)C(F)(F)F)cnn1-c1ccc(F)cc1,3.01,0.07,,,,547.15,3,6,9,119.5089,113.48,3.0069
Nc1c(C(=O)NCC(O)(CN(CCO)C(=O)c2c(Cl)cccc2Cl)C(F)(F)F)cnn1-c1ccc(F)cc1,3.06,0.07,,,,577.09,4,7,9,130.7237,133.71,3.0583
Nc1c(-c2ccccc2)nc(Cl)nc1-c1ccccc1,,,46.77,118.996911,,281.07,1,3,2,82.3264,51.8,4.0462
Nc1cc(-c2cc3c4c(n[nH]c4c2)Nc2ccccc2O3)nc(N)n1,3.03,0.03,,,,331.12,4,7,1,95.7432,127.76,3.0336
Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1,3.93,0.1,,,,266.07,1,5,2,73.8254,78.33,3.93
Nc1cc(Cc2ccccc2)c2nn[nH]c2n1,1.53,0.17,,,,225.1,2,4,2,65.3441,80.48,1.5259
Nc1cc(Cc2ccn(Cc3ccc4c(c3)CCNC4)n2)c2nn[nH]c2n1,1.42,0.5,,,,360.18,3,7,4,102.0838,110.33,1.4164
Nc1cc(Cc2ccn(Cc3cccc(C4CCNCC4)c3)n2)c2nn[nH]c2n1,2.24,0.2,,,,388.21,3,7,5,111.5178,110.33,2.2377
Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1cc(F)c(F)c(F)c1,2.22,0.0073,,,,447.09,3,5,4,99.0812,112.73,2.2229
Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1ccc(F)c(C(F)F)c1,2.88,0.029,,,,461.1,3,5,5,104.1222,112.73,2.8823
Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1ccc(F)c(F)c1,2.08,0.035,,,,429.1,3,5,4,99.1232,112.73,2.0838
Nc1cc(SCc2ccccc2F)c2nn[nH]c2n1,2.37,0.02,,,,275.06,2,5,3,72.0571,80.48,2.3665
Nc1ccc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cn1,4.36,0.016,,,,325.13,3,3,2,101.0298,83.38,4.3554
Nc1ccc(CC(N)C(=O)N2CC(CNc3ccc(F)cc3)C3(C2)CN(c2cc(F)cc(F)c2)C3)cc1,3.63,0.025,,,,509.24,3,5,7,138.4975,87.62,3.633
NC1CCC(CNC(=O)C2CCCN2C(=O)C(N)C(C2CCCCC2)C2CCCCC2)CC1,3.72,0.02,,,,460.38,3,4,7,132.2935,101.45,3.7152
NC1CCC(n2cc(-c3ccc4cc[nH]c4c3)c(C(F)(F)F)n2)C1,4.1,0.034,,,,334.14,2,3,2,85.3851,59.63,4.1025
NC1CCC=C(c2ccc(F)cc2)C1COc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl,5.08,0.008,,,,511.06,2,6,7,124.9039,94.31,5.0752
Nc1cccnc1C(=O)Nc1ccc(N2C(=O)c3ccccc3C2=O)c(Cl)c1,3.37,0.007,,,,392.07,2,5,3,105.6366,105.39,3.3701
Nc1cccnc1Nc1ncnc2ccc(-c3cccc(N4CCOCC4)c3)cc12,3.85,0.053,,,,398.19,2,7,4,119.9381,89.19,3.8542
NC1CN(c2ncnc(N3CCC(F)(F)C3)n2)CC1N1CC(F)(F)CCC1=O,0.49,0.83,,,,403.17,1,7,3,91.4744,91.48,0.4906
Nc1cncc(-c2cn3ccnc3c(Nc3ccc(N4CCN(C5COC5)CC4)cc3)n2)n1,2.03,0.204,,,,443.22,2,10,5,126.5431,109.73,2.0329
Nc1nc(C(=NOC2(C(=O)O)CC2)C(=O)NC2C(=O)N(S(=O)(=O)O)C2CN2CCOC2=O)cs1,-1.99,0.87,,,,518.05,4,12,9,110.7835,231.12,-1.9862
Nc1nc(C(=O)NCc2cccc3cccnc23)c2ccccc2n1,2.69,0.036,34.8,88.54164,,329.13,2,5,3,96.8636,93.79,2.6902
Nc1nc(C(F)(F)F)cc2c1nc(O)n2Cc1ccccc1,,0.07,,,,308.09,2,5,2,74.1512,76.96,2.7862
Nc1nc(-c2ccccc2)c2ccccc2n1,2.88,0.051,,,,221.1,1,3,1,69.3864,51.8,2.879
Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(C4CC(O)C4)c(Cl)c32)c(F)cc1F,2.98,0.1145,,,,439.05,3,6,3,101.5775,118.44,2.9751
Nc1nc(-n2cc(C(=O)O)c(=O)c3cc(F)c(N4CC(N)C4)c(Cl)c32)c(F)cc1F,1.88,0.297,,,,439.07,3,7,3,103.7841,127.47,1.8841
Nc1nc(OC2CCCC2)nc2c1ncn2C1OC(CO)C(O)C1O,-0.66,0.66,,,,351.15,4,10,4,85.6288,148.77,-0.6586
Nc1nc(OCc2ccccc2)c2[nH]nnc2n1,0.91,0.007333333,,,,242.09,2,6,3,64.6651,102.6,0.9091
Nc1nc2ccc(OC3CCOC3)nc2n1CC(O)c1ccc(C(F)(F)F)cc1Cl,3.59,0.026,,,,442.1,2,7,5,103.2062,95.42,3.587
Nc1nc2ccc(SC(F)(F)F)cc2s1,3.49,0.24,,,,249.98,1,4,1,55.9444,38.91,3.4904
Nc1nc2cccnc2n1CC(O)c1cccc(Cl)c1Cl,3.05,0.118,,,,322.04,2,5,3,83.3622,76.96,3.0539
Nc1ncc(-c2cnc3[nH]cc(-c4ccc5[nH]ccc5c4)c3c2)cn1,3.75,0.024,,,,326.13,3,4,2,98.8248,96.27,3.7504
Nc1ncc2ncn(CCC(CO)CO)c2n1,-0.6,1,5.3,13.48479,,237.12,3,7,5,62.014,110.08,-0.6006
Nc1nccc(-c2cc3c4c(n[nH]c4c2)NC2CCCC2O3)n1,2.33,0.12,,,,308.14,3,6,1,87.2098,101.74,2.3275
Nc1nccc(-c2cnn3ncccc23)n1,0.77,0.42,,,,212.08,1,6,1,58.4254,81.99,0.7685
Nc1nccc(COc2cc(F)c3nc(NC4CCCCC4O)sc3c2)c1Cl,4.36,0.014,,,,422.1,3,7,5,109.4549,93.29,4.3604
Nc1nccc(N2CCC(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)C2)n1,3.13,0.005,,,,400.1,3,5,3,95.6708,96.17,3.1314
Nc1ncccc1Nc1ncnc2ccc(-c3cccc(N4CCOCC4)c3)cc12,3.85,0.05,,,,398.19,2,7,4,119.9381,89.19,3.8542
Nc1ncn(Cc2c(Cl)cncc2Cl)c2ncnc1-2,2.11,0.12,,,,294.02,1,6,2,72.2104,82.51,2.1102
Nc1ncnc2c1C(=O)N(c1ccc(-c3c(F)cccc3F)c(F)c1)CCO2,3.18,0.04,,,,386.1,1,5,2,95.3679,81.34,3.1823
Nc1ncnc2c1C(=O)N(c1ccc(-c3c(F)cccc3F)cc1)CCO2,3.04,0.095,,,,368.11,1,5,2,95.4099,81.34,3.0432
Nc1ncnc2c1C(=O)N(c1ccc(-c3cc(Cl)ccc3Cl)cc1)CCO2,4.07,0.012,,,,400.05,1,5,2,105.5139,81.34,4.0718
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(C(F)F)cc3Cl)cc1)CCO2,4.36,0.022,,,,416.09,1,5,3,105.4609,81.34,4.356
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CC(=O)N4CC(O)C4)cc3Cl)cc1)CCO2,2.16,0.223,,,,479.14,2,7,4,126.7947,121.88,2.164
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CC(=O)N4CCC(O)C4)cc3Cl)cc1)CCO2,2.55,0.241,,,,493.15,2,7,4,131.4117,121.88,2.5541
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CC(=O)N4CCNC(=O)C4)cc3Cl)cc1)CCO2,1.92,0.302,,,,506.15,2,7,4,133.7976,130.75,1.9193
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CC(=O)O)cc3Cl)cc1)CCO2,3.05,0.056,,,,424.09,2,6,4,111.8437,118.64,3.0455
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(Cl)cc3Cl)cc1)CCO2,4.07,0.007,,,,400.05,1,5,2,105.5139,81.34,4.0718
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(CN4CCC(O)C4=O)cc3Cl)cc1)CCO2,2.51,0.123,,,,479.14,2,7,4,126.5447,121.88,2.5116
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccc(Cn4cccnc4=O)cc3Cl)cc1)CCO2,3.02,0.225,,,,474.12,1,8,4,128.1029,116.23,3.0234
Nc1ncnc2c1C(=O)N(c1ccc(-c3cccc(Cl)c3Cl)cc1)CCO2,4.07,0.012,,,,400.05,1,5,2,105.5139,81.34,4.0718
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3)cc1)CCO2,2.77,0.096,,,,332.13,1,5,2,95.4939,81.34,2.765
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3Cl)c(F)c1)CCO2,3.56,0.056,,,,384.08,1,5,2,100.4619,81.34,3.5575
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3Cl)cc1)CCO2,3.42,0.036,,,,366.09,1,5,2,100.5039,81.34,3.4184
Nc1ncnc2c1C(=O)N(c1ccc(-c3ccccc3F)cc1)CCO2,2.9,0.08,,,,350.12,1,5,2,95.4519,81.34,2.9041
Nc1ncnc2c1C(=O)N(c1ccc(-c3ncccc3Cl)cc1)CCO2,2.81,0.182,,,,367.08,1,6,2,98.2989,94.23,2.8134
Nc1ncnc2c1sc1cc(-c3cccc(C(=O)NCC(=O)N4CCOCC4)c3)ccc12,2.68,0.053,,,,447.14,2,7,4,124.5016,110.44,2.6823
Nc1ncnc2c1sc1cc(-c3cccc(C(=O)NCCc4cccnc4)c3)ccc12,4.46,0.014,,,,425.13,2,6,5,125.0436,93.79,4.4612
Nc1ncnc2c1sc1cc(-c3cccc(-c4nn[nH]n4)c3)ccc12,3.27,0.012,,,,345.08,2,7,2,97.9411,106.26,3.2738
Nc1noc2c(N3CCC(NC(=O)c4ccc(-c5cncnc5)cc4Cl)C3)ncc(Cl)c12,3.58,0.002,,,,469.08,2,8,4,121.7886,123.06,3.5775
Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnc(CCO)c5)cc4Cl)C3)ncc(Cl)c12,2.84,0.005,,,,501.11,3,9,6,128.6744,135.33,2.841
Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnc6ccccc65)cc4Cl)C3)ncc(Cl)c12,4.46,0.001,,,,507.1,2,8,4,135.3906,115.1,4.4594
Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnc6ncccc65)cc4Cl)C3)ncc(Cl)c12,3.85,0.008,,,,508.09,2,9,4,133.1856,127.99,3.8544
Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnnc5)cc4Cl)C3)ncc(Cl)c12,2.7,0.012,,,,458.08,2,9,4,115.6796,127.99,2.7012
Nc1noc2c(N3CCC(NC(=O)c4ccc(-n5cnnc5C(F)F)cc4Cl)C3)ncc(Cl)c12,3.64,0.012,,,,508.07,2,9,5,120.6366,127.99,3.6388
NCC(NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1nc(CO)cs1,2.99,0.00281,,,,412.06,4,5,6,98.4531,104.03,2.9919
NCC(NC(=O)c1ccc(-c2cc(F)c(Cl)c(F)c2)[nH]1)c1ncc(CO)s1,2.99,0.1,,,,412.06,4,5,6,98.4531,104.03,2.9919
NCC(NC(=O)c1ccc(-c2ccc(C(F)(F)F)c(F)c2)[nH]1)c1nc(CO)cs1,3.22,0.00949,,,,428.09,4,5,6,98.4871,104.03,3.2182
NCc1cc(-c2cccc(C(=O)Nc3ccccc3CC(=O)O)c2)ccc1Cl,4.35,0.021,,,,394.11,3,3,6,110.5144,92.42,4.3451
NCc1ccc(NC(=O)N(CCCCO)Cc2ccc(C(=O)NO)cc2)cc1,2.07,0.981,,,,386.2,5,5,9,105.7766,127.92,2.0709
NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2C1CCOCC1,3.56,0.548,,,,420.2,1,5,4,115.2164,73.38,3.564
NCc1ccc2c(c1)nc(CN1C(=O)C3(CC3)c3ccc(F)cc31)n2CCCC(F)(F)F,4.56,0.67,,,,446.17,1,4,6,111.4154,64.15,4.555
NCc1ccccc1-n1nc(C(F)(F)F)cc1C(O)=Nc1ccc(-c2ccccc2S(N)(=O)=O)cc1F,,0.11,,,,533.11,3,6,6,128.4924,136.59,4.4396
NCCCCCc1c[nH]c2ccc(F)cc12,,,74.13,188.608959,,220.14,2,1,5,64.8661,41.81,2.9785
NCCCNC(=O)c1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1,4.46,,,,,515.12,3,7,8,128.0739,123.13,4.4584
NCCNc1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1,2.6,,,,,358.17,3,8,6,105.6278,114.53,2.596
NCCNc1nonc1C(=NO)Nc1ccc(F)c(Br)c1,1.59,0.061,,,,358.02,4,7,5,77.8883,121.59,1.5897
NCCOCCOCCOCCOCCOCCOCCOCCC(=O)N1CCC(c2ccc(-c3cc(C(=O)O)cc4cc(-c5ccc(C(F)(F)F)cc5)ccc34)cc2)CC1,7.06,0.0048,,,,854.4,2,10,27,224.7407,148.24,7.0618
NS(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,0.98,0.02,,,,509.08,3,8,5,120.513,172.65,0.9819
NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1,,,18.2,46.30626,,435.05,1,4,3,90.3772,77.98,4.2243
NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3cccc(F)c3)c3nccs3)CC2)cc1,3.35,0.17,,,,505.15,2,7,9,128.604,105.75,3.3466
NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccccn3)C3CCCC3)CC2)cc1,3.29,0.291,,,,473.23,2,6,9,127.183,105.75,3.2879
NS(=O)(=O)c1ccc(OCCCN2CCC(C(O)(c3ccccn3)c3nccs3)CC2)cc1,2.6,0.267,,,,488.16,2,8,9,126.441,118.64,2.6025
NS(=O)(=O)c1cccc(-c2ccc3nccc(-c4ccnc(C(F)(F)F)c4)c3n2)c1,4.03,0.1,,,,430.07,1,5,3,104.5802,98.83,4.025
NS(=O)(=O)CC(=O)NCCSc1nonc1C(=NO)Nc1cccc(Cl)c1,0.47,0.046,,,,434.02,4,9,8,99.4041,172.8,0.4677
NS(=O)(=O)CCc1ccccc1,0.52,0.6072,,,,185.05,1,2,3,48.1202,60.16,0.5176
NS(=O)(=O)N1CCC(C(=O)C(=NO)Nc2ccc(F)c(Br)c2)CC1,1.27,0.036,,,,422.01,3,5,4,89.3554,125.09,1.2724
NS(=O)(=O)NCCNc1nonc1C(=NO)Nc1ccc(F)c(Br)c1,0.42,0.023,,,,436.99,5,8,7,89.9438,167.76,0.4241
NS(=O)(=O)NCCNc1nonc1C(=NO)Nc1ccc(F)c(Cl)c1,0.32,0.038,,,,393.04,5,8,7,87.2538,167.76,0.315
NS1(=O)=NC(=O)c2ccccc21,0.54,0.4,,,,182.01,1,2,0,43.7963,72.52,0.541
O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CC[S+]([O-])CC4)cc3)C2)o1,2.62,0.223,,,,375.09,0,7,4,96.8738,104.17,2.6222
O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCOCC4)c(F)c3)C2)o1,3.03,0.066,,,,361.11,0,7,4,89.7744,90.34,3.0292
O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCOCC4)cc3)C2)o1,2.89,0.038,,,,343.12,0,7,4,89.8164,90.34,2.8901
O=[N+]([O-])c1ccc(C2=NOC(c3ccc(N4CCSCC4)cc3)C2)o1,3.61,0.015,,,,359.09,0,7,4,96.3224,81.11,3.6067
O=[N+]([O-])c1ccc2c(c1)CCN2c1ccc(OC2OC(CO)C(O)C(O)C2O)c(Cl)c1,1.12,0.01,,,,452.1,4,9,5,109.6536,145.76,1.1211
O=[N+]([O-])c1ccc2c(c1)CCN2c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1,0.47,0.05,,,,418.14,4,9,5,104.6436,145.76,0.4677
O=[N+]([O-])c1ccc2c(ccn2-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)c1,1.37,0.01,,,,450.08,4,9,5,109.3346,147.45,1.3708
O=[N+]([O-])c1ccc2c(ccn2-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(F)c2)c1,0.86,0.05,,,,434.11,4,9,5,104.2826,147.45,0.8565
O=[N+]([O-])c1ccc2nc(COCc3nc4ccc([N+](=O)[O-])cc4[nH]3)[nH]c2c1,2.97,0.0086,,,,368.09,2,7,6,93.9892,152.87,2.9724
O=[N+]([O-])c1cn2c(n1)OC(COc1ccc(-c3ccc(F)cc3)nc1)CC2,3.22,0.035,,,,370.11,0,7,5,93.0404,92.31,3.2225
O=[N+]([O-])c1cn2c(n1)OCC(Oc1ccc(OC(F)(F)F)cc1)C2,2.53,0.148,,,,345.06,0,7,4,71.9174,88.65,2.5299
O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(N3CCCCC3)c(F)c1)C2,2.9,0.144,,,,376.15,0,7,5,95.4174,82.66,2.8985
O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(N3CCCCC3)cc1)C2,2.76,0.17,,,,358.16,0,7,5,95.4594,82.66,2.7594
O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(N3CCCCC3)nc1)C2,2.15,0.233,,,,359.16,0,8,5,93.2544,95.55,2.1544
O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(N3CCOCC3)c(F)c1)C2,1.74,0.487,,,,378.13,0,8,5,92.3854,91.89,1.7448
O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(N3CCOCC3)cc1)C2,1.61,0.606,,,,360.14,0,8,5,92.4274,91.89,1.6057
O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(N3CCOCC3)nc1)C2,1,0.855,,,,361.14,0,9,5,90.2224,104.78,1.0007
O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(N3CCSCC3)c(F)c1)C2,2.46,0.168,,,,394.11,0,8,5,98.8914,82.66,2.4614
O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(N3CCSCC3)cc1)C2,2.32,0.255,,,,376.12,0,8,5,98.9334,82.66,2.3223
O=[N+]([O-])c1cn2c(n1)OCC(OCc1ccc(SC(F)(F)F)cc1)C2,3.38,0.4,,,,375.05,0,7,5,81.3074,79.42,3.381
O=[PH](O)CCc1ccccc1,1.7,0.0886,,,,170.05,1,1,3,46.2333,37.3,1.6961
O=C([O-])c1ccc(-c2ccc(Cl)c(OC3OC(CO)C(O)C(O)C3O)c2)cc1.[Na+],0.88,0.13,,,,432.06,4,8,5,95.6137,139.51,-3.4468
O=C([O-])c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)cc1.[Na+],0.88,0.11,,,,432.06,4,8,5,95.6137,139.51,-3.4468
O=C([O-])c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1.[Na+],0.23,0.27,,,,398.1,4,8,5,90.6037,139.51,-4.1002
O=C([O-])c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2Cl)cc1.[Na+],0.88,0.17,,,,432.06,4,8,5,95.6137,139.51,-3.4468
O=C([O-])c1ccc(-c2cccc(OC3OC(CO)C(O)C(O)C3O)c2)cc1.[Na+],0.23,0.19,,,,398.1,4,8,5,90.6037,139.51,-4.1002
O=C([O-])c1ccc2c(ccn2-c2ccc(OC3OC(CO)C(O)C(O)C3O)c(Cl)c2)c1.[Na+],1.16,0.07,,,,471.07,4,9,5,107.0107,144.44,-3.1699
O=C([O-])CNC(=O)C1=C(O)CCN(Cc2ccc(Oc3ccc(Cl)cc3)nc2)C1=O.[Na+],2.27,0.009,,,,453.07,2,7,7,103.4685,131.89,-2.0582
O=C(C#Cc1ccccc1)NCCN1CCC2(CC1)C(=O)NCC2c1ccc(F)cc1,2.29,0.00138,,,,419.2,2,3,4,116.5874,61.44,2.2892
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-c3cnco3)ncc(F)c12,2.52,0.008,,,,447.13,1,6,4,114.8047,112.4,2.5243
O=C(C(=O)N1CCN(C(=O)c2ccccc2)CC1)c1c[nH]c2c(-n3cncn3)ncc(F)c12,1.45,0.03,,,,447.15,1,7,4,114.2247,117.08,1.45
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cc[nH]n1,3.73,0.05,,,,439.27,2,4,6,121.5248,84.08,3.7273
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(Cl)nn1,4.45,0.04,,,,485.23,1,5,6,129.9791,81.18,4.4476
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccc(F)cn1,4.54,0.024,,,,468.27,1,4,6,127.1321,68.29,4.5383
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccc(C(F)(F)F)n1,5.42,0.004,,,,518.26,1,4,6,132.1761,68.29,5.418
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccc(F)c1,5.14,0.003,,,,467.27,1,3,6,129.3371,55.4,5.1433
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccccc1,5,0.006,,,,449.28,1,3,6,129.3791,55.4,5.0042
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccccn1,4.4,0.04,,,,450.28,1,4,6,127.1741,68.29,4.3992
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccnc1,4.4,0.04,,,,450.28,1,4,6,127.1741,68.29,4.3992
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cccnn1,3.79,0.1,,,,451.27,1,5,6,124.9691,81.18,3.7942
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccncc1,4.4,0.05,,,,450.28,1,4,6,127.1741,68.29,4.3992
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccncn1,3.79,0.11,,,,451.27,1,5,6,124.9691,81.18,3.7942
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ccon1,3.99,0.18,,,,440.25,1,5,6,119.4401,81.43,3.9922
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cncc(Cl)n1,4.45,0.015,,,,485.23,1,5,6,129.9791,81.18,4.4476
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1cnccn1,3.79,0.075,,,,451.27,1,5,6,124.9691,81.18,3.7942
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ncccc1F,4.54,0.06,,,,468.27,1,4,6,127.1321,68.29,4.5383
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1ncco1,3.99,0.15,,,,440.25,1,5,6,119.4401,81.43,3.9922
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)Nc1nncs1,3.86,0.06,,,,457.23,1,6,6,122.8461,81.18,3.8557
O=C(C[N+]12CCC(CC1)C(OC(=O)C1(C3=CC=CC3)CCCCCC1)C2)NCCCNC(=O)c1ccccn1,3.7,0.026,,,,535.33,2,5,10,148.5043,97.39,3.6968
O=C(C1=C(c2ccc(CCCOc3c(F)ccc(F)c3Cl)cc2)CC2CNCC1N2)N(Cc1cccc(Cl)c1Cl)C1CC1,7.22,0.01,,,,645.15,2,4,10,166.7784,53.6,7.2151
O=C(c1cc(C2CCCN2c2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1)N1CCOCC1,3.72,0.17,,,,525.21,0,7,4,137.9175,75.46,3.7217
O=C(c1cc(C2CCCN2c2cccc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1)N1CCOCC1,3.58,0.11,,,,507.22,0,7,4,137.9595,75.46,3.5826
O=C(c1cc(-c2cccnc2)[nH]n1)N1CCN(C(c2ccccc2)c2ccccc2)CC1,4.02,0.004,,,,423.21,1,4,5,124.0222,65.12,4.0191
O=C(C1CC(F)(F)C1)N1CCc2nc(C#Cc3ccccc3)sc2C1,3.47,0.011,,,,358.1,0,3,1,91.328,33.2,3.4729
O=C(C1CC12CCN(C1CCCCC1)CC2)N1CCN(C2CCCCC2)CC1,3.9,0.81,,,,387.32,0,3,3,113.246,26.79,3.8981
O=C(C1CC12CCN(C1CCOCC1)CC2)N1CCN(C2CCCC2)CC1,2.35,0.5,,,,375.29,0,4,3,105.597,36.02,2.3543
O=C(c1cc2cc(Cl)ccc2[nH]1)N1CCNCC1,,0.42,,,,263.08,2,2,1,72.0819,48.13,1.8667
O=C(C1CC2CCC1C2)N1CC(c2nc(-c3cccc(F)c3)no2)C1,3.24,0.007,,,,341.15,0,4,3,87.951,59.23,3.2377
O=C(c1cc2cccnc2n1-c1cc(F)c(Cl)c(F)c1)N1CC(F)(F)C1,4.05,0.113,,,,383.04,0,3,2,86.8465,38.13,4.0482
O=C(c1cc2cccnc2n1-c1ccnc(F)c1)N1CC(F)C1,2.35,0.474,,,,314.1,0,4,2,79.6225,51.02,2.3535
O=C(c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1)N1CCOCC1,0,0.52,,,,445.17,4,8,5,112.9957,128.92,0.0047
O=C(C1CCC(F)(F)CC1)N1CC(c2nc(-c3cccc(Cl)c3)no2)C1,4.14,0.013,,,,381.11,0,4,3,90.97,59.23,4.1413
O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2ccccn2)CC1,3.49,0.068,,,,409.14,1,4,7,102.9882,54.46,3.487
O=C(c1ccc(F)c(F)c1)N1CCN2C(=O)c3ccccc3C12C1CCCCC1,4.31,0.008,,,,396.16,0,2,2,103.126,40.62,4.3097
O=C(c1ccc(F)cc1OCC(O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCC(O)C1,2.9,,6.8,17.30124,,504.18,2,6,6,128.6181,82.47,2.8953
O=C(c1ccc(O)cc1OCC(O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCC1,3.49,,9.6,24.42528,,486.19,2,6,6,128.9351,82.47,3.491
O=C(c1ccc(O)cc1OCC(O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCCCC1,3.88,,14,35.6202,,500.21,2,6,6,133.5521,82.47,3.8811
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCn2c(cnc2C(F)(F)F)C1,3.39,0.14,,,,453.14,1,5,3,113.5812,83.88,3.3852
O=C(c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1)N1CCn2c(nnc2C(F)(F)F)C1,2.78,0.27,,,,454.14,1,6,3,111.3762,96.77,2.7802
O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2,3.95,0.2,,,,458.15,1,6,4,109.4672,83.9,3.9491
O=C(c1cccc(F)c1-c1ncccn1)N1C2CCC1C(Nc1ncc(C(F)(F)F)cc1F)C2,4.69,0.056,,,,475.14,1,5,4,111.6302,71.01,4.6932
O=C(c1ccccc1)N1CCC(CCCCN=C(O)C=Cc2cccnc2)CC1,3.93,0.007,,,,391.23,1,3,8,117.1223,65.79,4.774
O=C(c1ccccc1-c1ncccn1)N1C2CCC1C(Nc1cnc(C(F)(F)F)cn1)C2,3.81,0.15,,,,440.16,1,6,4,109.5092,83.9,3.81
O=C(c1ccccc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12,4.24,0.11,,,,405.14,2,5,4,113.3399,75.6,4.2353
O=C(c1cccn2ccnc12)N1CCN(CCc2ccc(F)cc2F)CC1,2.61,0.326,,,,370.16,0,4,4,97.5975,40.85,2.613
O=C(c1cccn2cncc12)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1,3.81,0.11,,,,408.14,0,5,3,106.8185,59.73,3.8113
O=C(C1CNCC1c1ccc(F)cc1F)N1CCC(c2ccnn2-c2ccc(F)c(Cl)c2)CC1,4.65,0.12,,,,488.16,1,4,4,122.5457,50.16,4.6522
O=C(c1n[nH]c2ncccc12)N1CCc2nc(COc3ccccc3)oc2C1,2.72,0.04,,,,375.13,1,6,4,99.6102,97.14,2.7234
O=C(c1nc2c(C(F)(F)F)cc(C3CC3)cn2c1Cl)N1CCN(C2CCC(O)CC2)C(=O)C1,3.47,0.17,,,,484.15,1,5,3,113.0583,78.15,3.4718
O=C(c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1)N1CC(C(F)(F)F)C1,4.36,0.023,,,,414.03,0,4,2,94.3335,51.02,4.3616
O=C(c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1)N1CC(F)(F)C1,3.82,0.038,,,,382.02,0,4,2,89.7355,51.02,3.8184
O=C(c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1)N1CCC1,3.57,0.039,,,,346.04,0,4,2,89.4055,51.02,3.5732
O=C(c1ncc([N+](=O)[O-])[nH]1)N1CCOCC1,-0.21,0.22,,,,226.07,1,5,2,51.9646,101.36,-0.2097
O=C(c1nccc2[nH]cnc12)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1,3.43,0.14,,,,409.14,1,5,3,105.5152,84,3.4349
O=C(c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCC(F)(F)CC1,4.18,0.021,,,,414.11,2,6,3,106.8759,86.8,4.1825
O=C(c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12)N1CCOCC1,2.78,0.077,,,,380.11,2,7,3,103.5139,96.03,2.7836
O=C(CC(O)c1cc(Cl)ccc1O)NO,0.97,0.472,,,,231.03,4,4,3,52.6228,89.79,0.9745
O=C(CC(O)c1cc(Cl)ccc1OCc1ccccc1)NO,2.85,0.626,,,,321.08,3,4,6,81.732,78.79,2.8479
O=C(CC1(c2ccccc2)C2CC3CC1CC(C2)C3O)N1CC(O)C1,1.94,0.46,,,,341.2,2,3,3,93.7586,60.77,1.9445
O=C(CC12CCC(C(=O)O)(CC1)C2)N1CCc2c(n(Cc3ccc(F)cc3)c3ncccc23)C1,4.53,0.01,,,,461.21,1,4,5,124.5598,75.43,4.5336
O=C(CC12CCC(C(=O)O)(CC1)C2)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1,4.67,0.008,,,,479.2,1,4,5,124.5178,75.43,4.6727
O=C(CC12CCC(C(=O)O)(CC1)CC2)N1CCc2c(n(Cc3ccc(F)cc3)c3ncccc23)C1,4.92,0.014,,,,475.23,1,4,5,129.1768,75.43,4.9237
O=C(CC12CCC(C(=O)O)(CC1)CC2)N1CCc2c(n(Cc3ccc(F)cc3F)c3ncccc23)C1,5.06,0.009,,,,493.22,1,4,5,129.1348,75.43,5.0628
O=C(CC1C(=O)Nc2ccc(Cl)cc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(C2=NCCN2)cc1,4.11,0.064,,,,601.16,3,6,8,164.6619,119.97,4.108
O=C(CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(C2=NCCN2)cc1,3.61,0.64,,,,585.1,3,6,8,152.1659,119.97,3.6082
O=C(CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc(Cl)c(Cl)c1)NCCc1ccc(-n2cnnc2)cc1,3.84,0.175,,,,584.08,2,7,8,147.6762,126.29,3.8391
O=C(CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(C2=NCCN2)cc1,3.45,0.206,,,,567.19,3,6,8,159.6519,119.97,3.4546
O=C(CC1C(=O)Nc2ccccc2N1S(=O)(=O)c1ccc2ccccc2c1)NCCc1ccc(-c2ncc[nH]2)cc1,4.49,0.015,,,,565.18,3,5,8,157.8269,124.26,4.4949
O=C(CC1Cc2cc(Cl)c3[nH]ncc3c2CN(CC(F)(F)F)C1=O)N1CCC(N2CCc3ccccc3NC2=O)CC1,4.75,0.028,,,,602.2,2,4,4,149.8594,101.64,4.7508
O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12,,,32,81.4176,,424.08,2,4,5,104.0815,71.33,3.8472
O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(c2ccc3nncn3n2)CC1,2.32,0.022,,,,390.08,0,6,3,99.741,66.63,2.3224
O=C(Cc1cccc(OC(F)(F)F)c1)Nc1ccc(CCCCc2nnc(NC(=O)Cc3ccccn3)s2)nn1,4.55,0.009,,,,571.16,2,9,12,140.6124,131.88,4.5495
O=C(Cc1ccccc1)Nc1ccc(-c2nc3cc(NC(=O)Cc4ccccc4)ccc3[nH]2)cc1,5.59,0.003,,,,460.19,3,3,7,139.0811,86.88,5.5923
O=C(Cc1ccccc1)NC1CCN(CCCN2C(=O)COc3ccccc32)CC1,2.63,0.28,,,,407.22,1,4,7,116.6577,61.88,2.6254
O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3cccnn3)C2)s1,2.2,0.18,,,,381.14,2,8,6,104.9574,95.93,2.2001
O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nccnn3)C2)s1,1.6,0.1,,,,382.13,2,9,6,102.7524,108.82,1.5951
O=C(CC1CCCCCC1)Nc1cccc2c(=O)n(C3CCNC3)ccc12,,,3.4,8.65062,,367.23,2,4,4,109.1704,63.13,3.8349
O=C(CCc1ccccc1)NO,1.12,0.29,,,,165.08,2,2,3,44.6922,49.33,1.1246
O=C(CCCc1c[nH]nn1)NC1CCN(C(=O)OCc2cc(Cl)cc(Cl)c2)CC1,3.35,0.026,,,,439.12,2,5,7,108.7054,100.21,3.3516
O=C(CCCc1ccc2cccnc2n1)NCc1cc(-c2ccc(F)c(C(F)(F)F)c2)no1,,,19.95,50.758785,,458.14,1,5,7,111.2217,80.91,5.0818
O=C(CCCCCc1ccccc1)NC1CCC(O)CC1,3.21,0.084333333,,,,289.2,2,2,7,85.0195,49.33,3.2092
O=C(CCCCCc1ccccn1)NC1CCC(O)CC1,2.6,0.571,,,,290.2,2,3,7,82.8145,62.22,2.6042
O=C(CCCCCc1cccnc1)NC1CCC(O)CC1,2.6,0.725,,,,290.2,2,3,7,82.8145,62.22,2.6042
O=C(CCCCCc1ccncc1)NC1CCC(O)CC1,2.6,0.752,,,,290.2,2,3,7,82.8145,62.22,2.6042
O=C(CCCCCc1ccncn1)NC1CCC(O)CC1,2,0.075,,,,291.19,2,4,7,80.6095,75.11,1.9992
O=C(CCCCOc1ccccc1)NC1CCC(O)CC1,2.66,0.198,,,,291.18,2,3,7,82.1935,58.56,2.6554
O=C(CCCN1CCOCC1)c1ccc(-c2ccc(N3CC(Cn4ccnn4)OC3=O)cc2F)cn1,2.8,0.35,,,,494.21,0,9,9,128.0915,102.68,2.7997
O=C(CCCOCc1ccccc1)NC1CCC(O)CC1,2.4,0.429,,,,291.18,2,3,7,81.7375,58.56,2.4031
O=C(CCN1CCc2ccccc2C1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1,5.73,0.001,,,,453.17,1,6,6,128.0827,84.65,5.7347
O=C(CCN1CCCCC1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1,5.16,0.02,,,,405.17,1,6,6,112.9507,84.65,5.1623
O=C(CCN1CCOCC1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1,4.01,0.02,,,,407.15,1,7,6,109.9187,93.88,4.0086
O=C(CCn1cnc([N+](=O)[O-])n1)Nc1cccc(-c2ccccc2)c1,2.88,0.0375,,,,337.12,1,6,6,91.8011,102.95,2.8821
O=C(CCn1cnc([N+](=O)[O-])n1)Nc1cccc(OCc2ccccc2)c1,2.79,0.0375,,,,367.13,1,7,8,97.1391,112.18,2.7941
O=C(CCNC(=O)c1ccc(OC(F)(F)F)cc1)NC1CCCc2ccccc21,3.9,0.01,,,,406.15,2,3,6,100.3389,67.43,3.8989
O=C(CCOCCc1ccccc1)NC1CCC(O)CC1,2.06,0.618,,,,291.18,2,3,7,81.9875,58.56,2.0555
O=C(Cn1c(=O)[nH]c2ncc(-c3cccc(C(F)(F)F)c3)cc21)NC1CC1,2.69,0.004,,,,376.11,2,4,4,91.9564,79.78,2.689
O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NC(CO)CO,1.04,0.9737,,,,476.09,5,6,7,121.0412,134.76,1.0399
O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NCCO,1.68,0.9903,,,,446.08,4,5,6,115.0344,114.53,1.679
O=C(CN1C(=O)C(NC(=O)c2cc3cc(Cl)sc3[nH]2)Cc2ccccc21)NO,2.08,0.9996,,,,418.05,4,5,4,104.8681,114.53,2.0759
O=C(CN1C(=O)C2(CCCC2)NCC1c1cc(F)cc(F)c1)Nc1ccc2c(c1)CC1(C2)C(O)=Nc2ncccc21,3.77,0.094,,,,557.22,3,5,4,148.1322,106.92,4.4224
O=C(Cn1cc(CN2CCN(c3cc4c(cc3F)c(=O)c(C(=O)O)cn4C3CC3)CC2)nn1)Nc1ccc(SC2OC(CO)C(O)C(O)C2O)cc1,0.62,0.31,,,,739.24,6,15,11,185.6042,215.74,0.6181
O=C(CN1CCCCC1)Nc1ccc2oc(-c3ccco3)nc2c1,3.51,0.17,,,,325.14,1,5,4,90.6317,71.51,3.5122
O=C(CN1CCN(CCO)CC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)c2sc3ccccc3c12,4.21,0.098,,,,598.22,2,9,7,172.4365,98.49,4.2129
O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1O,,,18.62,47.374866,,465.19,2,8,5,128.5055,104.48,2.2729
O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCC1CC1,,,95.5,242.98065,,519.24,1,8,8,145.0597,93.48,3.3561
O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCCN1CCCC1,,,5.5,13.99365,,562.28,1,9,9,158.0097,96.72,3.0419
O=C(CN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1,5.02,0.002,,,,521.16,2,7,8,140.8934,88.61,5.0156
O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,1.55,0.179,,,,398.13,0,7,5,89.9774,97.4,1.5495
O=C(Cn1cnc([N+](=O)[O-])n1)N1CCN(Cc2ccc(Cl)c(Cl)c2)CC1,1.84,0.076,,,,398.07,0,7,5,94.9954,97.4,1.8375
O=C(Cn1cnc([N+](=O)[O-])n1)Nc1ccc(N2CCCCC2)cc1,1.82,0.233,,,,330.14,1,7,5,87.8121,106.19,1.8153
O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(-c2ccccc2)c1,2.49,0.028,,,,323.1,1,6,5,87.1841,102.95,2.492
O=C(Cn1cnc([N+](=O)[O-])n1)Nc1nc(-c2ccc(F)c(F)c2)cs1,2.23,0.002,,,,366.03,1,8,5,82.7721,115.84,2.2267
O=C(CO)NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1,3.16,0.05,,,,397.15,2,6,6,109.6635,74.69,3.1615
O=C(COc1c(Cl)cc(Cl)cc1Cl)NN=Cc1ccc[nH]1,3.5,0.012,,,,344.98,2,3,5,83.4964,66.48,3.504
O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1,5.31,0.012,,,,491.16,1,4,7,124.1597,46.5,5.3091
O=C(COc1cccc(Cl)c1)NC1CCN(Cc2ccn(-c3ccc(OC(F)(F)F)cc3)c2)CC1,5.19,0.032,,,,507.15,1,5,8,125.8407,55.73,5.1889
O=C(COCCCc1ccccc1)NC1CCC(O)CC1,2.06,0.448,,,,291.18,2,3,7,81.9875,58.56,2.0555
O=C(CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1)N1CCc2ccccc21,4.89,0.05,,,,424.14,0,5,5,123.922,58.98,4.887
O=C(N1CCCC1)N1CCc2nc(C#Cc3ccccc3)sc2C1,3.12,0.024,,,,337.12,0,3,0,94.853,36.44,3.1168
O=C(NC(C1CC1)C1C2CC(n3cnc4cc(F)c(F)cc43)CC21)c1ccc(Cl)cc1,5.37,0.008,,,,441.14,1,3,5,113.8202,46.92,5.3736
O=C(NC(c1ccccc1)c1ccc(-c2cccc(OCc3ccc(C(=O)NCCCNCC(O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)cc1)OC1CN2CCC1CC2,6.83,0.05,,,,821.38,6,9,16,234.5189,165.25,6.8326
O=C(NC(c1ccccc1)c1cccc(OCc2ccc(CCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)cc2)c1)OC1CN2CCC1CC2,5.59,0.02,,,,688.33,5,8,13,195.8367,136.15,5.5882
O=C(NC(CO)c1ccc(Cl)c(Cl)c1)N1CCc2cnc(NC3CCOCC3)nc2C1,3.18,0.103,,,,465.13,3,6,5,118.4302,99.61,3.1756
O=C(NC(CO)c1ccc(Cl)c(F)c1)N1CCc2cnc(NC3CCOCC3)nc2C1,2.66,0.152333333,,,,449.16,3,6,5,113.3782,99.61,2.6613
O=C(NC12CC1CN(c1nc(Nc3cnn(CCO)c3)ncc1F)C2)C1CC1,0.65,0.0041,,,,387.18,3,8,7,98.5032,108.2,0.653
O=C(Nc1c(Cl)c[n+]([O-])cc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1,4.27,0.04,,,,418.03,1,4,7,94.6682,74.5,4.2693
O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(N2CCOCC2)nc1C1CC1,1.86,0.38,,,,398.23,2,6,4,106.798,87.58,1.86
O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NC2CCOC2)nc1C1CCCC1,3,0.38,,,,426.26,3,6,5,115.8467,96.37,3.0044
O=C(NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CCC1,3,0.52,,,,426.26,3,6,5,115.8467,96.37,3.0044
O=C(NC1C2CC3CC1CC(O)(C3)C2)c1sc(OC2CCOCC2)nc1C1CCCO1,3.22,0.23,,,,448.2,2,7,5,114.269,89.91,3.2218
O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN(CCC2CCS(=O)(=O)C2)CC1,4.13,0.03,,,,501.15,2,4,5,109.4402,78.51,4.1349
O=C(Nc1cc(C(F)(F)F)ccc1-n1cncn1)C1(c2ccccc2)CC1,3.96,0.01,,,,372.12,1,4,4,92.3447,59.81,3.9564
O=C(Nc1cc(C(F)(F)F)no1)NC12CC3CC(CC(C3)C1)C2,3.78,0.004,,,,329.14,2,3,2,74.5624,67.16,3.7837
O=C(Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1,3.59,0.013,,,,485.17,4,5,4,121.2168,108.14,3.5922
O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1ccc2ccccc2c1,3.46,0.002,,,,437.19,4,4,3,127.4228,98.91,3.4567
O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1,3.2,0.017,,,,471.15,4,5,4,116.5998,108.14,3.2021
O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccc2ccccc2c1,3.85,0.003,,,,451.2,4,4,3,132.0398,98.91,3.8468
O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1cccc(OC(F)(F)F)c1,3.59,0.042,,,,485.17,4,5,4,121.2168,108.14,3.5922
O=C(Nc1cc(-c2ccnc(Nc3ccc(F)cc3)c2)ccn1)C1CCOCC1,,,14.79,37.630197,,392.16,2,5,5,109.3234,76.14,4.3914
O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOCC1,,,16.22,41.268546,,374.17,2,5,5,109.3654,76.14,4.2523
O=C(NC1CC(F)(F)C1)c1nsc2cc(Nc3n[nH]c4cccnc34)ccc12,3.84,0.024,,,,400.09,3,6,4,102.2266,95.59,3.8387
O=C(NC1CC(F)(F)C1)c1nsc2cc(Nc3n[nH]c4nccnc34)ccc12,3.23,0.004,,,,401.09,3,7,4,100.0216,108.48,3.2337
O=C(Nc1cc(F)c(Br)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1,5.15,0.003,,,,436.93,2,3,4,87.3665,66.4,5.1506
O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1ccc(F)c(Cl)c1)C2c1ccccn1,5.55,0.001,,,,500.12,1,3,3,124.4907,65.54,5.5545
O=C(Nc1cc(F)cc(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)C2c1ccccn1,5.42,0.003,,,,482.13,1,3,3,124.5327,65.54,5.4154
O=C(NC1CC1)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,4.63,0.008,,,,344.04,1,4,4,91.6342,51.22,4.6342
O=C(NC1CC1)c1ccc(Cl)c(Nc2nncc3c2cnn3-c2c(F)cccc2F)c1,4.38,0.027,,,,440.1,2,6,5,111.7989,84.73,4.3829
O=C(NC1CC1)c1ccc(F)cc1OCC(O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.58,,4.6,11.70378,,474.17,2,5,7,122.579,71.03,3.5807
O=C(NC1CC1)c1ccc(O)cc1OCC(O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.15,,10.6,26.96958,,472.18,3,6,7,124.2858,91.26,3.1472
O=C(NC1CC1)c1ccccc1OCC(O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.44,,5.2,13.23036,,456.18,2,5,7,122.621,71.03,3.4416
O=C(NC1CC1)c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1,3.62,0.026,,,,346.04,1,4,3,89.3732,59.81,3.6195
O=C(NC1Cc2ccccc2N(CC(=O)N2CC(O)C(O)C2)C1=O)c1cc2cc(Cl)sc2[nH]1,1.13,0.9765,,,,488.09,4,6,4,123.5325,125.97,1.1345
O=C(NC1Cc2ccccc2N(CC(=O)N2CCC(O)CC2)C1=O)c1cc2cc(Cl)sc2[nH]1,2.55,0.9817,,,,486.11,3,5,4,126.7597,105.74,2.5538
O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2cc(Cl)ccc2[nH]1,2.11,0.9979,,,,427.13,4,4,6,114.7235,105.66,2.1098
O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2cc(Cl)sc2[nH]1,2.17,0.9949,,,,433.09,4,5,6,112.6005,105.66,2.1713
O=C(NC1Cc2ccccc2N(CC(CO)CO)C1=O)c1cc2sc(Cl)c(Cl)c2[nH]1,2.82,0.9977,,,,467.05,4,5,6,117.6105,105.66,2.8247
O=C(NC1Cc2ccccc2N(CC(O)CO)C1=O)c1cc2cc(Cl)ccc2[nH]1,1.86,0.998,,,,413.11,4,4,5,110.1545,105.66,1.8622
O=C(NC1Cc2ccccc2N(CC(O)CO)C1=O)c1cc2cc(Cl)sc2[nH]1,1.92,0.9964,,,,419.07,4,5,5,108.0315,105.66,1.9237
O=C(NC1Cc2ccccc2N(CC(O)CO)C1=O)c1cc2sc(Cl)c(Cl)c2[nH]1,2.58,0.9992,,,,453.03,4,5,5,113.0415,105.66,2.5771
O=C(NC1Cc2ccccc2N(CCCO)C1=O)c1cc2cc(Cl)sc2[nH]1,2.95,0.9978,,,,403.08,3,4,5,106.6417,85.43,2.9529
O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2cc(Cl)ccc2[nH]1,2.5,0.9994,,,,383.1,3,3,4,104.1477,85.43,2.5013
O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2cc(Cl)sc2[nH]1,2.56,0.9975,,,,389.06,3,4,4,102.0247,85.43,2.5628
O=C(NC1Cc2ccccc2N(CCO)C1=O)c1cc2sc(Cl)c(Cl)c2[nH]1,3.22,0.9997,,,,423.02,3,4,4,107.0347,85.43,3.2162
O=C(NC1Cc2ccccc2NC1=O)c1cc2cc(Cl)sc2[nH]1,3.18,0.9986,,,,345.03,3,3,2,91.2156,73.99,3.176
O=C(NC1Cc2ccccc2NC1=O)c1cc2sc(Cl)c(Cl)c2[nH]1,3.83,0.9997,,,,378.99,3,3,2,96.2256,73.99,3.8294
O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCC(CO)CC1)c1cnn2cccnc12,2.64,0.02,,,,493.19,2,10,5,135.615,108.12,2.6366
O=C(Nc1cc2sc(N3CCOCC3)nc2cc1N1CCOCC1)c1cnn2cccnc12,2.26,0.05,,,,465.16,1,10,4,126.6242,97.12,2.2645
O=C(Nc1ccc(Br)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1,5.01,0.003,,,,418.94,2,3,4,87.4085,66.4,5.0115
O=C(Nc1ccc(C(F)(F)F)cc1)NC1CCN(C(=O)C2CC2)CC1,3.23,0.049,,,,355.15,2,2,3,85.9244,61.44,3.2279
O=C(NC1CCC(c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)N1CCC(n2c(O)nc3ncccc32)CC1,4.1,0.041,,,,566.21,2,6,4,132.3245,103.59,4.0987
O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)NC1CCN(c2ccncn2)C1,3.55,0.007,,,,385.09,2,4,3,91.2584,70.15,3.5492
O=C(Nc1ccc(Cl)c(Cl)c1)N1CCN(CC2CCCN(C3CC3)C2)CC1,4.02,0.05,,,,410.16,1,3,4,110.8127,38.82,4.0173
O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)C(O)C1,3.34,0.011,,,,427.11,2,4,2,111.7275,82.53,3.3428
O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)CC1,4.37,0.003,,,,411.11,1,3,2,110.3377,62.3,4.372
O=C(Nc1ccc(Cl)cn1)C1CN(CC(F)F)CC1C(=O)Nc1ccc(-n2ccccc2=O)cc1F,3.42,0.23,,,,519.13,2,6,7,127.9274,96.33,3.4153
O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)N(c1ccc(F)c(Cl)c1)C2c1ccccn1,5.55,0.001,,,,500.12,1,3,3,124.4907,65.54,5.5545
O=C(Nc1ccc(F)c(F)c1)N1CCC2(CC1)C(=O)N(c1cccc(Cl)c1)C2c1ccccn1,5.42,0.001,,,,482.13,1,3,3,124.5327,65.54,5.4154
O=C(Nc1ccc(F)c(F)c1F)NC1C2CC3CC(C2)CC1C3,4.05,0.012,,,,324.14,2,1,2,79.3034,41.13,4.0501
O=C(Nc1ccc(F)cc1)N1N=C(c2ccncc2)CC1c1ccc(F)cc1,4.74,0.02,,,,378.13,1,3,3,101.7897,57.59,4.743
O=C(Nc1ccc(F)cn1)c1cc(Oc2cnc(F)c(F)c2)cn2ncnc12,2.98,0.031,,,,386.07,1,7,4,89.3622,94.3,2.9812
O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2ccnc12,3.45,0.02,,,,367.09,1,6,4,91.6092,81.41,3.4471
O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2cnnc12,2.84,0.1,,,,368.08,1,7,4,89.4042,94.3,2.8421
O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cn2ncnc12,2.84,0.071,,,,368.08,1,7,4,89.4042,94.3,2.8421
O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2F)cn2ncnc12,2.98,0.067,,,,386.07,1,7,4,89.3622,94.3,2.9812
O=C(Nc1ccc(F)cn1)c1cc(Oc2cncnc2)cn2ncnc12,2.1,0.313,,,,351.09,1,8,4,87.2412,107.19,2.098
O=C(Nc1ccc(N(Cc2ccsc2)C(=O)Cn2nnc3ccccc32)cc1)C1CC1,4.07,0.048,,,,431.14,1,6,7,120.8327,80.12,4.0747
O=C(Nc1ccc(N2C(=O)CC3(CCCCC3)C2=O)c(Cl)c1)c1ccccn1,4.2,0.0062,,,,397.12,1,4,3,106.2702,79.37,4.2011
O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F,5.34,,16.9,42.99867,,577.18,2,7,5,144.0159,106.84,5.3385
O=C(Nc1ccc(O)c(C(=O)O)c1)c1ccc(NC(=O)c2ccco2)cc1,3.19,0.0215,,,,366.09,4,5,5,96.1225,128.87,3.188
O=C(NC1CCC(O)CC1)OCCCCc1ccccc1,3.04,0.067,,,,291.18,2,3,6,82.1265,58.56,3.039
O=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)C2CCCOC2)CC1,3.26,0.006,,,,433.16,2,4,4,98.3824,79.9,3.2634
O=C(Nc1ccc(OC(F)(F)F)c(F)c1)NC1CCN(C(=O)C2CCOCC2)CC1,3.26,0.015,,,,433.16,2,4,4,98.3824,79.9,3.2634
O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CCCOC2)CC1,3.12,0.059,,,,415.17,2,4,4,98.4244,79.9,3.1243
O=C(Nc1ccc(OC(F)(F)F)cc1)NC1CCN(C(=O)C2CCOCC2)CC1,3.12,0.059,,,,415.17,2,4,4,98.4244,79.9,3.1243
O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2C1c1ccc(Cl)cc1,6.85,0.002,,,,473.13,1,3,4,129.8767,54.46,6.846
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)c(Cl)c1)c1ccccn1,4.44,0.001,,,,421.01,2,4,5,105.9027,88.16,4.4415
O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1nccs1,3.85,0.001,,,,393,2,5,5,98.7697,88.16,3.8496
O=C(NC1CCC1)Oc1ccc(O)c(-c2ccccc2)c1,3.7,0.0162,,,,283.12,2,3,3,80.3415,58.56,3.7001
O=C(Nc1ccc2nc(S)sc2c1)c1ccc(OC(F)F)c(OCC2CC2)c1,5.23,0.4629,,,,422.06,2,6,7,106.1182,60.45,5.2275
O=C(Nc1ccc2ncsc2c1)c1ccc(OC(F)F)c(OCC2CC2)c1,4.94,0.0361,,,,390.08,1,5,7,98.8662,60.45,4.9388
O=C(Nc1cccc(C(F)(F)F)c1)c1ccccn1,3.35,0.013,,,,266.07,1,2,2,63.6342,41.99,3.3527
O=C(Nc1cccc(C2CN(c3ncnc4[nH]ccc34)CCN2CCO)c1)Nc1c(F)cccc1N1CCCC1,4.2,0.01,,,,544.27,4,7,7,154.4319,112.65,4.1968
O=C(Nc1cccc(F)n1)c1cc(Oc2cncc(F)c2)cn2ccnc12,3.45,0.026,,,,367.09,1,6,4,91.6092,81.41,3.4471
O=C(Nc1cccc(N2CCCCC2=O)c1)c1ccccc1Br,4.22,0.18,,,,372.05,1,2,3,94.7412,49.41,4.2183
O=C(Nc1cccc(N2CCCS2(=O)=O)c1)c1ccccc1Br,3.24,0.09,,,,394,1,3,3,94.287,66.48,3.2413
O=C(NC1CCCC(NC(=O)c2cccc(Cl)c2)C1)c1cccc(F)c1,3.95,0.039,,,,374.12,2,2,4,98.8284,58.2,3.9501
O=C(NC1CCCC(NC(=O)c2ccccn2)C1)c1cccc(Cl)c1,3.21,0.065,,,,357.12,2,3,4,96.6654,71.09,3.206
O=C(NC1CCCC(O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNC1CC1,3.65,0.118,,,,423.18,3,5,6,102.5317,87.39,3.6457
O=C(NC1CCCC(O)C1)c1noc(-c2ccc(C(F)(F)F)cc2)c1CO,2.89,0.081,,,,384.13,3,5,4,88.5928,95.59,2.886
O=C(Nc1cccc(OC(F)(F)F)c1)c1ccccn1,3.23,0.008,,,,282.06,1,3,3,65.3152,51.22,3.2325
O=C(Nc1cccc(OC(F)F)c1)c1ccccn1,2.94,0.04,,,,264.07,1,3,4,65.2642,51.22,2.9353
O=C(NC1CCCC1)C1CCN(c2nc3cc(Cl)ccc3o2)CC1,3.76,0.005,,,,347.14,1,4,3,94.3547,58.37,3.7564
O=C(NC1CCCC1)Oc1ccc(O)c(-c2ccccc2)c1,4.09,0.0161,,,,297.14,2,3,3,84.9585,58.56,4.0902
O=C(NC1CCCC1)Oc1cccc(C2=NCCO2)c1,2.49,0.1318,,,,274.13,1,4,3,75.2137,59.92,2.4944
O=C(NC1CCCc2cc(CN3CCCCC3)ccc21)C(O)C(O)CS(=O)(=O)c1ccc2ccccc2c1,3.52,0.0246,,,,536.23,3,6,8,147.4061,106.94,3.515
O=C(NC1CCCc2cc(CN3CCCCC3)ccc21)C(O)C(O)CS(=O)(=O)c1cccc(C(F)(F)F)c1,3.38,0.2821,,,,554.21,3,6,8,134.9021,106.94,3.3806
O=C(NC1CCCCC1)c1ncc([N+](=O)[O-])[nH]1,1.38,0.01,,,,238.11,2,4,3,59.5813,100.92,1.3804
O=C(NC1CCCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1,4.51,0.005,,,,405.22,1,5,3,113.9877,84.15,4.5065
O=C(NC1CCCCC1)Oc1cccc(C2=NCCO2)c1,2.88,0.058,,,,288.15,1,4,3,79.8307,59.92,2.8845
O=C(Nc1ccccc1C(=O)O)c1ccc(SC(F)(F)F)cc1,4.25,0.026,,,,341.03,2,3,4,79.7085,66.4,4.249
O=C(Nc1ccccc1-c1ccccc1)N1CCN2C(=O)N(C3CC3c3ccccc3)C(=O)C2C1,4.39,0.044,,,,466.2,1,3,4,132.7937,72.96,4.39
O=C(Nc1ccccc1Cl)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1,5.35,0.005,,,,433.13,1,5,3,119.0537,84.15,5.3497
O=C(NC1CCCCC1O)c1cc(CN2CCN(c3cc4ccccc4cn3)CC2)c2ccccn2c1=O,3.2,0.087,,,,511.26,2,7,5,148.629,90.18,3.2032
O=C(NC1CCCCC1O)c1cc(CN2CCN(c3cc4scnc4cn3)CC2)c2ccccn2c1=O,2.66,0.082,,,,518.21,2,9,5,144.301,103.07,2.6597
O=C(NC1CCCCC1O)C1CN(Cc2ccc(-n3cccn3)cc2)c2ccccc2O1,3.06,0.11,,,,432.22,2,6,5,121.8775,79.62,3.0596
O=C(Nc1cccnc1)c1ccc(CNS(=O)(=O)c2ccc(N3CCOCC3)cc2)cc1,2.65,0.238,,,,452.15,2,6,7,122.1317,100.63,2.649
O=C(NC1CCCS(=O)(=O)C1)c1ccc(Oc2ccc(C#CC3(O)CN4CCC3CC4)cc2)cc1,2.59,0.25,,,,494.19,2,6,4,133.0918,95.94,2.5941
O=C(NC1CCN(C2CCC2)CC1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1,3.19,0.171,,,,522.22,2,7,7,131.5149,113.25,3.1881
O=C(NC1CCN(C2CCCC2)CC1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1,3.58,0.138,,,,536.23,2,7,7,136.1319,113.25,3.5782
O=C(NC1CCN(C2CCCCC2)CC1C(=O)NC1(c2ccccn2)CC1)c1cc(-c2ccc(F)cc2F)on1,4.57,0.07,,,,549.26,2,6,7,142.9539,100.36,4.5733
O=C(NC1CCN(C2CCCCC2)CC1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1,3.97,0.159,,,,550.25,2,7,7,140.7489,113.25,3.9683
O=C(NC1CCN(C2CCCCC2)CC1C(=O)NCCc1ccccn1)c1cc(-c2ccc(F)cc2F)on1,4.13,0.072,,,,537.26,2,6,8,140.6129,100.36,4.1267
O=C(NC1CCN(CC2(F)CC2)CC1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1,3.14,0.11,,,,540.21,2,7,8,131.8159,113.25,3.1377
O=C(NC1CCN(CC2CC2)CC1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1,3.05,0.116,,,,522.22,2,7,8,131.4669,113.25,3.0456
O=C(NC1CCN(CC2CCC2)CC1C(=O)NC1(c2ncccn2)CC1)c1cc(-c2ccc(F)cc2F)on1,3.44,0.085,,,,536.23,2,7,8,136.0839,113.25,3.4357
O=C(Nc1ccnc(NC(=O)C2CC2)c1)c1c(Cl)cccc1Cl,3.99,0.0495,,,,349.04,2,3,4,90.0059,71.09,3.9892
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1c(Cl)cccc1Cl,3.94,0.025,,,,367.03,2,3,4,90.2849,71.09,3.9372
O=C(Nc1ccnc(NC(=O)C2CC2F)c1)c1c(F)cccc1Cl,3.42,0.066,,,,351.06,2,3,4,85.2329,71.09,3.4229
O=C(Nc1ccnn1-c1ccccc1)N1CCN2C(=O)N(C3CC3c3ccccc3)C(=O)C2C1,2.91,0.17,,,,456.19,1,5,4,124.4797,90.78,2.9087
O=C(NC1CN(S(=O)(=O)c2ccccc2)CC1C(=O)NC1CCCNC1)c1cc(-c2ccccc2)on1,1.63,0.09,,,,523.19,3,7,7,135.9184,133.64,1.6289
O=C(NC1CN(S(=O)(=O)c2ccccc2)CC1C(=O)NC1CCCNC1)c1cc(-c2ccccc2Cl)on1,2.28,0.033,,,,557.15,3,7,7,140.9284,133.64,2.2823
O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(Cl)nn2c1C1CCOCC1,3.55,0.012,,,,473.09,2,9,4,117.5964,124.15,3.5498
O=C(Nc1cnc(Oc2ccc(F)cc2)nc1)N1CCc2ncccc2C1c1ccc(F)cc1,5.12,0.017,,,,459.15,1,5,4,120.4147,80.24,5.1217
O=C(Nc1nc(C(F)(F)F)co1)C1c2ccccc2Oc2ccccc21,4.57,0.014,,,,360.07,1,4,2,84.9357,64.36,4.5697
O=C(Nc1nc2ccc(Cl)cc2s1)c1c(O)c2cccc3c2n(c1=O)CC3,3.78,0.006,,,,397.03,2,6,2,106.16,84.22,3.7786
O=C(Nc1nc2ccccc2s1)c1ccc(OC(F)F)c(OCC2CC2)c1,4.94,,,,,390.08,1,5,7,98.8662,60.45,4.9388
O=C(Nc1nc2ccccc2s1)NC12CC3CC(CC(C3)C1)C2,4.39,0.002,,,,327.14,2,3,2,92.6774,54.02,4.3866
O=C(Nc1ncc(C2(O)CCC2)s1)c1ccc(F)c(Cl)c1,3.56,0.035,,,,326.03,2,4,3,79.225,62.22,3.5594
O=C(Nc1ncc(Cl)s1)C(CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cccc21,4.08,0.0004,,,,494.08,1,8,7,122.8915,103.18,4.0788
O=C(Nc1nccs1)NC12CC3CC(CC(C3)C1)C2,3.23,0.009,,,,277.12,2,3,2,75.1714,54.02,3.2334
O=C(Nc1nnc(C2CC2)o1)NC1C2CC3CC(C2)CC1C3,2.89,0.023,,,,302.17,2,4,3,79.2604,80.05,2.8932
O=C(Nc1nnc(C2CCC2)o1)NC1C2CC3CC(C2)CC1C3,3.28,0.013,,,,316.19,2,4,3,83.8774,80.05,3.2833
O=C(NCC(Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CCCC1,5.27,0.0011,,,,508.21,2,3,7,130.3535,52.57,5.2685
O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12,3.47,0.02,4,10.1772,,489.12,3,5,7,129.4607,94.66,3.469
O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F,3.33,0.11,,,,507.09,3,5,7,116.9567,94.66,3.3346
O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F,3.37,0.02,,,,480.09,3,5,7,108.4817,90.48,3.3694
O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C1CC1,3.23,0.04,,,,452.14,3,5,8,115.4547,90.48,3.228
O=C(NCC1(N2CCCCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1,4.97,0.925,,,,488.29,1,6,5,138.6047,87.39,4.9725
O=C(NCC1(N2CCN(c3ccccc3)CC2)CCOCC1)c1cccnc1Sc1ccccc1,4.33,0.022,,,,488.22,1,6,7,140.1472,57.7,4.334
O=C(NCC1(N2CCOCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1,3.82,0.967,,,,490.27,1,7,5,135.5727,96.62,3.8188
O=C(NCC1(O)CCCC(F)(F)C1)c1c(Cl)ccc2nc(N3CCC(F)C3)ccc12,4.11,0.099,,,,441.14,2,4,4,109.177,65.46,4.1066
O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl,1.39,0.18,,,,392.13,3,6,4,100.4497,117.08,1.3893
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl,,,4.46,11.347578,,401.22,2,3,5,112.5369,44.37,3.6914
O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl,,,37,94.1391,,414.15,2,5,4,108.4029,96.85,2.5204
O=C(NCC1C2CC(n3cnc4cc(F)c(F)cc43)CC12)c1ccc(Cl)cc1,4.6,0.004,,,,401.11,1,3,4,102.1752,46.92,4.595
O=C(NCC1C2CC(Oc3ccnc4ccc(F)cc34)CC12)c1ccc(Cl)cc1,4.86,0.002666667,,,,410.12,1,3,5,109.6062,51.22,4.8607
O=C(NCc1cc(Cl)ccc1-n1cnnn1)C1CC=NN1C(=O)C(O)c1ccc(F)cc1,1.39,0.34,,,,457.11,2,8,6,111.1135,125.6,1.3913
O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc3[nH]ccc3c2)C1=O,2.74,0.011,,,,401.09,3,3,4,103.4752,85.43,2.7446
O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc3[nH]ncc3c2)C1=O,2.14,0.028,,,,402.09,3,4,4,101.2702,98.32,2.1396
O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2cnc3[nH]cc(Cl)c3c2)C1=O,2.79,0.004,,,,436.05,3,4,4,106.2802,98.32,2.793
O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2cnc3[nH]ccc3c2)C1=O,2.14,0.035,,,,402.09,3,4,4,101.2702,98.32,2.1396
O=C(NCc1cc(F)cc(F)c1)C1(O)CCN(c2ccc3[nH]ccc3c2)C1=O,2.23,0.018,,,,385.12,3,3,4,98.4232,85.43,2.2303
O=C(NCc1cc(F)cc(F)c1)C1(O)CCN(c2ccc3[nH]ncc3c2)C1=O,1.63,0.19,,,,386.12,3,4,4,96.2182,98.32,1.6253
O=C(NCc1cc(F)cc(F)c1)C1(O)CCN(c2cnc3[nH]cc(Cl)c3c2)C1=O,2.28,0.015,,,,420.08,3,4,4,101.2282,98.32,2.2787
O=C(NCc1cc(F)cc(F)c1)C1(O)CCN(c2cnc3[nH]ccc3c2)C1=O,1.63,0.075,,,,386.12,3,4,4,96.2182,98.32,1.6253
O=C(NCc1ccc([S+]([O-])c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1,3.6,0.14,,,,413.06,1,5,5,100.4486,91.08,3.5977
O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12,4.58,0.02,,,,345.11,2,2,3,89.0454,54.02,4.5753
O=C(NCC1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCC(F)C3)ccc12,4.99,0.0775,,,,425.15,1,3,4,107.7172,45.23,4.9917
O=C(NCc1ccc(F)cc1)C1C(=O)N(O)C(=O)c2ccccc21,1.6,0.001,,,,328.09,2,4,3,80.3927,86.71,1.5973
O=C(NCc1ccc(F)cc1)c1cnn2c1NC(c1ccc(N3CCOCC3)cc1)CC2C(F)(F)F,4.45,0.018,,,,503.19,2,6,5,125.3439,71.42,4.4491
O=C(NCc1ccc(F)cc1)c1cnn2c1NC(c1ccc(OC3COC3)cc1)CC2C(F)(F)F,4.39,0.027,,,,490.16,2,6,6,117.5469,77.41,4.3901
O=C(NCc1ccc(F)cc1)c1nc(C2CCCCN2)nc(O)c1O,1.77,0.34,,,,346.14,4,6,4,87.5265,107.37,1.7715
O=C(NCc1ccc(F)cc1)c1nc(C2CCCN2)[nH]c(=O)c1O,0.97,0.2,,,,332.13,4,5,4,84.0704,107.11,0.9691
O=C(NCc1ccc(F)cc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,2.33,0.01,,,,430.11,2,6,4,109.1398,112.49,2.3345
O=C(NCc1ccc(F)cc1)c1ncc2cccnc2c1O,2.4,0.008666667,,,,297.09,2,4,3,78.773,75.11,2.4045
O=C(NCc1ccc(N2C3CCCC2CC3)c(C(F)(F)F)c1)Nc1cccc2[nH]ncc12,5.42,0.03,,,,443.19,3,3,4,116.5361,73.05,5.4247
O=C(NCc1ccc(OC(F)(F)F)c(Cl)c1)c1ccc(S(=O)(=O)Nc2nccs2)c(F)c1,4.57,0.002,,,,508.99,2,6,7,108.6277,97.39,4.565
O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CC1CC(F)(F)C1,,,10,25.443,,454.13,1,3,6,102.8622,58.64,4.4438
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2ccncc2s1,4.34,0.009,,,,444.04,1,5,5,109.042,76.13,4.3373
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cc2cnccc2[nH]1,3.6,0.028,,,,427.08,2,4,5,105.5157,91.92,3.6039
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1ccc2nccn2c1,3.38,0.06,,,,427.08,1,5,5,104.614,80.54,3.3753
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cc1)c1cnc2nccn2c1,2.77,0.122,,,,428.08,1,6,5,102.409,93.43,2.7703
O=C(NCc1ccc(S(=O)(=O)c2cc(F)cc(F)c2)cn1)c1cc2ccncc2o1,3.26,0.1,,,,429.06,1,6,5,101.226,102.16,3.2638
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cc2ccncc2o1,2.82,0.005,,,,478.13,1,8,6,124.342,114.63,2.8222
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cc2cnccc2[nH]1,2.56,0.011,,,,477.15,2,7,6,126.4267,117.28,2.5573
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1ccc2nccn2c1,2.33,0.012,,,,477.15,1,8,6,125.525,105.9,2.3287
O=C(NCc1ccc(S(=O)(=O)c2ccc(N3CCOCC3)nc2)cc1)c1cnc2nccn2c1,1.72,0.028,,,,478.14,1,9,6,123.32,118.79,1.7237
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2ccncc2o1,4.61,0.01,,,,460.07,1,5,5,108.517,89.27,4.6094
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2ccncc2s1,5.08,0.004,,,,476.05,1,5,5,114.128,76.13,5.0779
O=C(NCc1ccc(S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1)c1cc2cnccc2[nH]1,4.34,0.006,,,,459.09,2,4,5,110.6017,91.92,4.3445
O=C(NCc1ccccc1)c1nc(N2CCCCS2(=O)=O)c2cccnc2c1O,2.2,0.01,,,,412.12,2,6,4,109.1818,112.49,2.1954
O=C(NCc1ccccc1)c1nnc(NC2CCN(c3cccnn3)C2)s1,1.95,0.19,,,,381.14,2,8,6,103.7939,95.93,1.9489
O=C(NCc1ccccc1)c1nnc(NC2CCN(c3nccnn3)C2)s1,1.34,0.23,,,,382.13,2,9,6,101.5889,108.82,1.3439
O=C(NCC1CCOCC1)c1n[nH]c2ccc(-c3cncc(CO)c3)cc12,2.27,0.18,,,,366.17,3,5,5,101.1237,100.13,2.2736
O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)C(C1CC1)N2S(=O)(=O)c1ccc(F)cc1,5.26,0.014,,,,671.09,1,6,6,154.0038,113.51,5.2568
O=C(NCCc1ccccc1Cl)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl,2.2,0.005,,,,404.04,2,5,5,102.9539,96.85,2.2001
O=C(NCCc1csc(-c2ccccc2)n1)c1cccc(F)c1,3.92,0.04,,,,326.09,1,3,5,89.9872,41.99,3.9217
O=C(NCCc1csc(-c2ccccc2)n1)N1CCCC1,3.16,0.14,,,,301.12,1,3,4,85.4597,45.23,3.158
O=C(NCCc1csc(-c2ccccc2)n1)N1CCCCC1,3.55,0.1,,,,315.14,1,3,4,90.0767,45.23,3.5481
O=C(NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1,5.42,0.033,,,,535.33,2,4,10,165.1579,54.61,5.4153
O=C(NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3ccc(Cl)cc3)CC2)c1,5.59,0.012,,,,530.28,1,4,10,158.3112,38.82,5.5874
O=C(NCCCN1CCCC1)c1cccc(-c2ccccc2N2CCN(CCc3ccccc3)CC2)c1,4.93,0.08,,,,496.32,1,4,10,153.3012,38.82,4.934
O=C(NCCCN1CCCC1)c1ccnc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1,4.81,0.34,,,,536.33,2,5,10,162.9529,67.5,4.8103
O=C(NCCCN1CCCC1)c1ccnc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1,5.64,0.014,,,,565.24,1,5,10,161.1162,51.71,5.6358
O=C(NCCCN1CCCC1)c1ccnc(-c2ccccc2N2CCN(CCc3ccc(Cl)cc3)CC2)c1,4.98,0.13,,,,531.28,1,5,10,156.1062,51.71,4.9824
O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(CCc3c[nH]c4ccccc34)CC2)c1,4.81,0.17,,,,536.33,2,5,10,162.9529,67.5,4.8103
O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2N2CCN(CCc3ccc(Cl)c(Cl)c3)CC2)c1,5.64,0.011,,,,565.24,1,5,10,161.1162,51.71,5.6358
O=C(NCCCN1CCCC1)c1cncc(-c2ccccc2OC2CN(CCc3ccc(Cl)c(Cl)c3)C2)c1,5.58,0.11,,,,552.21,1,5,11,153.3192,57.7,5.5768
O=C(NCCN1CCC2(CC1)C(=O)NCC2c1ccc(F)cc1)c1cc2ccccc2[nH]1,3.03,0.00124,,,,434.21,3,3,5,120.8896,77.23,3.0326
O=C(NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)c1ccc2ccccc2c1,3.14,0.02,,,,446.21,2,4,5,126.5749,64.68,3.1372
O=C(NCCN1CCC2(CC1)C(O)=NCC2c1ccc(F)cc1)c1ccc(F)cc1,3.53,0.00108,,,,413.19,2,3,5,110.912,64.93,3.5307
O=C(NCCN1CCC2(CC1)C(O)=NCC2c1ccc(F)cc1)c1cnc2ccccc2c1,3.94,0.00122,,,,446.21,2,4,5,126.255,77.82,3.9398
O=C(NCCO)c1c(O)c2ncc3c(ccn3Cc3ccc(F)cc3)c2[nH]c1=O,1.49,,2.9,7.37847,,396.12,4,6,5,104.4455,120.24,1.4929
O=C(NN=Cc1ccc2no[n+]([O-])c2c1)c1ccncc1,0.62,0.465,,,,283.07,1,6,3,72.2662,107.32,0.6201
O=C(NO)c1ccc(CN(CCCCO)C(=O)Nc2ccccc2)cc1,2.61,0.52,,,,357.17,4,4,8,97.8852,101.9,2.6122
O=C(NOCCO)c1ccn2cncc2c1Nc1ccc(I)cc1F,2.48,0.015,,,,456.01,3,6,6,98.0957,87.89,2.4753
O=C(NOCCO)c1ncc2cncn2c1Nc1ccc(I)cc1F,1.87,0.09,,,,457,3,7,6,95.8907,100.78,1.8703
O=C(O)C(Cc1ccc2ccccc2c1)NC(=O)C1CCCN1S(=O)(=O)c1cc(Cl)cc(Cl)c1,4.11,0.004,,,,520.06,2,4,7,130.5943,103.78,4.1118
O=C(O)C=Cc1ccc(C2c3ccc(O)cc3CCN2c2ccc(OC(F)(F)F)cc2)cc1,5.54,0.0006,11,27.9873,,455.13,2,4,5,117.2366,70,5.5407
O=C(O)C=Cc1ccc(C2c3ccc(O)cc3CCN2c2ccccc2)cc1,4.64,0.012,67,170.4681,,371.15,2,3,4,110.5536,60.77,4.6421
O=C(O)C=Cc1ccc(C2c3ccc(O)cc3CCN2Cc2ccccc2)cc1,4.64,0.007,150,381.645,,385.17,2,3,5,113.6176,60.77,4.6377
O=C(O)C=Cc1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc(O)ccc23)cc1,5.75,,9,22.8987,,482.1,2,5,6,122.1856,96.97,5.7528
O=C(O)C=Cc1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3ccccc23)cc1,6.05,,8,20.3544,,466.1,1,4,6,120.5208,76.74,6.0472
O=C(O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccccn3)n4C3CCCCC3)CCCC2)cc1,6.38,0.124,,,,577.27,3,6,8,165.4927,126.21,6.3826
O=C(O)C=Cc1ccc(NC(=O)C2(NC(=O)c3ccc4c(c3)nc(-c3ccoc3)n4C3CCCCC3)CCCC2)cc1,6.58,0.038,,,,566.25,3,6,8,159.9637,126.46,6.5806
O=C(O)C1(Sc2ccnc3ccc(Br)cc23)CCC1,4.1,0.013,,,,336.98,1,3,3,79.5178,50.19,4.0967
O=C(O)C1(Sc2ccnc3ccc(C(F)(F)F)cc23)CCC1,4.35,0.001,,,,327.05,1,3,3,76.8198,50.19,4.353
O=C(O)C1(Sc2ccnc3ccccc23)CCC1,3.33,0.002,,,,259.07,1,3,3,71.8178,50.19,3.3342
O=C(O)C1=Cc2cc(S(F)(F)(F)(F)F)ccc2OC1C(F)(F)F,5.14,0.0004,,,,369.99,1,2,2,63.9228,46.53,5.1353
O=C(O)c1c(F)ccc2c1OB(O)C1CC21,,0.04,,,,222.05,2,3,1,53.0681,66.76,1.2543
O=C(O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12,4.56,0.008585,,,,341.08,3,2,3,93.4518,73.32,4.558
O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3c(F)cc(F)cc23)ncc1F,4.34,0.0008,,,,416.15,3,4,4,103.1832,90.9,4.3435
O=C(O)c1cc(C(F)(F)F)ccc1N1CCC(Oc2ccc(F)cc2)C1,4.2,0.021,,,,369.1,1,3,4,86.0493,49.77,4.2004
O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-c2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1,5.79,0.0125,,,,492.18,2,5,5,129.037,80.04,5.7853
O=C(O)c1cc(Cc2ccc(-c3ccccn3)cc2)c2ccccn2c1=O,3.65,,,,,356.12,1,4,4,103.1053,71.67,3.6505
O=C(O)c1cc(Cc2ccc(-c3cccnc3)cc2)c2ccccn2c1=O,3.65,0.003,,,,356.12,1,4,4,103.1053,71.67,3.6505
O=C(O)c1cc(Cc2ccc(Cl)cc2)c2ccccn2c1=O,3.24,,,,,313.05,1,3,3,84.8843,58.78,3.2419
O=C(O)c1cc(Cc2ccccc2)c2ccccn2c1=O,2.59,,,,,279.09,1,3,3,79.8743,58.78,2.5885
O=C(O)c1cc(CN2CCC(c3nc4ccccc4[nH]3)CC2)c2ccccn2c1=O,3.25,0.18,,,,402.17,2,5,4,113.972,90.7,3.2536
O=C(O)c1cc(CN2CCC(n3cnc4ccccc43)CC2)c2ccccn2c1=O,3.18,0.21,,,,402.17,1,6,4,113.9073,79.84,3.1845
O=C(O)c1cc(CN2CCc3cc(Cl)ccc3C2)c2ccccn2c1=O,3.21,0.02,,,,368.09,1,4,3,99.8963,62.02,3.2094
O=C(O)c1cc(CN2CCc3ccccc3C2c2ccncc2)c2ccccn2c1=O,3.54,0.04,,,,411.16,1,5,4,117.2623,74.91,3.5404
O=C(O)c1cc(CN2CCN(c3ccc(Br)cc3)CC2)c2ccccn2c1=O,3.08,0.065,,,,441.07,1,5,4,112.2583,65.26,3.0824
O=C(O)c1cc(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)c2ccccn2c1=O,3.34,0.049,,,,431.15,1,5,4,109.5603,65.26,3.3387
O=C(O)c1cc(CN2CCN(c3ccccc3)C(=O)C2)c2ccccn2c1=O,1.85,0.479,,,,377.14,1,5,4,104.6983,82.33,1.8465
O=C(O)c1cc(CN2CCN(c3ccccc3)CC2)c2ccccn2c1=O,2.32,0.26,,,,363.16,1,5,4,104.5583,65.26,2.3199
O=C(O)C1CC(COc2cccc(F)c2)CN1,1.27,0.32,,,,239.1,2,3,4,59.4285,58.56,1.2672
O=C(O)C1CC(Oc2ccc(Cl)c(F)c2)CN1,1.67,0.05,,,,259.04,2,3,3,59.8695,58.56,1.673
O=C(O)C1CC(Oc2ccc3c(c2)OCC3)CN1,0.82,0.11,,,,249.1,2,4,3,64.1005,67.79,0.8154
O=C(O)C1CC(Oc2cccc(Cl)c2)CN1,1.53,0.07,,,,241.05,2,3,3,59.9115,58.56,1.5339
O=C(O)C1CC(OCc2ccc(Cl)cc2)CN1,1.67,0.17,,,,255.07,2,3,4,64.0725,58.56,1.6717
O=C(O)C1CC(Sc2cccc(Cl)c2)CN1,2.25,0.16,,,,257.03,2,3,3,65.1405,49.33,2.2472
O=C(O)c1cc2c(Oc3ccc(Cl)cc3)cncc2s1,4.44,0.002,,,,304.99,1,4,3,78.1053,59.42,4.4402
O=C(O)C1CCC(C(=O)N2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC1,5.91,0.037,,,,627.13,1,4,6,130.8826,91.75,5.9076
O=C(O)c1ccc(-c2ccc(OC3OC(CO)C(O)C(O)C3O)cc2)cc1,0.23,0.27,,,,376.12,5,7,5,93.2325,136.68,0.2305
O=C(O)c1ccc(-c2ccc(OCCCCO)c(-c3ccc(N4CCCC4)c(C(F)(F)F)c3)c2)cc1,6.49,,22,55.9746,,499.2,2,4,9,132.5371,70,6.4891
O=C(O)C1CCC(CC(=O)N2CCc3c(n(Cc4ccc(F)cc4F)c4ncccc34)C2)CC1,4.53,0.011,,,,467.2,1,4,5,122.0148,75.43,4.5286
O=C(O)c1ccc(N=C(O)CSc2nnc(Br)n2-c2ccc(C3CC3)c3ccccc23)c(Cl)c1,6.14,0.01,,,,556,2,6,7,137.3991,100.6,6.7923
O=C(O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1,,,9.33,23.738319,,400.06,1,3,3,85.9633,55.12,5.2751
O=C(O)c1ccc(NC(=O)C(CC2CCCC2)n2cnc(C(F)(F)F)c2)nc1,3.76,0.06555,,,,396.14,2,5,6,92.667,97.11,3.7552
O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)CC4c4cccc(Cl)c4)CC3)cn2)cc1,5.85,0.055,,,,590.23,1,6,8,157.9863,95.44,5.8478
O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)CC4c4ccccc4)CC3)cc2)cc1,5.8,0.098,,,,555.27,1,5,8,155.1813,82.55,5.7994
O=C(O)c1ccc(Oc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)CC4c4ccccc4)CC3)cn2)cc1,5.19,0.082,,,,556.27,1,6,8,152.9763,95.44,5.1944
O=C(O)C1CCC(OC2CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)CC1,5.27,0.078,,,,488.2,2,5,5,124.0285,91.34,5.2725
O=C(O)c1ccc(Sc2ccc(CN3CCC(N4C(=O)N(C5CCOCC5)CC4c4ccccc4)CC3)cn2)cc1,5.55,0.086,,,,572.25,1,6,8,157.0253,86.21,5.5533
O=C(O)c1ccc(Sc2ncc(CN3CCC(N4C(=O)N(C5CCOCC5)CC4c4cccc(Cl)c4)CC3)cn2)cc1,5.6,0.036,,,,607.2,1,7,8,159.8303,99.1,5.6017
O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC1CCN(CCN2CCCCC2)C1c1ccccc1-3,6.92,0.08,,,,511.32,1,4,5,152.8713,48.71,6.9167
O=C(O)c1cccc(CC(=O)N2CCc3c(n(Cc4cccc(F)c4)c4ncccc34)C2)c1,4.05,0.011,,,,443.16,1,4,5,121.4613,75.43,4.0493
O=C(O)c1cccc(Cc2cc(Cl)ccc2OCc2ccc(Cl)cc2F)n1,5.4,2.40E-05,,,,405.03,1,3,6,101.1963,59.42,5.3955
O=C(O)c1cccc(-n2c(C=Cc3ccc(Cl)s3)nc3ccccc3c2=O)c1,4.97,0.007,,,,408.03,1,5,4,112.5563,72.19,4.9692
O=C(O)c1cccc(-n2sc3ccccc3c2=O)c1,2.75,0.406,,,,271.03,1,4,2,74.3813,59.3,2.7504
O=C(O)C1CCCC1C(=O)c1ccc(-c2ccc(Nc3nc4ccc(F)cc4s3)c(F)c2)cc1,6.67,8.60E-06,,,,478.12,2,5,6,127.494,79.29,6.6687
O=C(O)C1CCCN1c1ncc(-c2ccc3c(Nc4cnccn4)ccnc3c2)cn1,3.28,0.05,,,,413.16,2,8,5,116.0875,117.02,3.2788
O=C(O)c1cn(Cc2ccc(-c3ccc(F)cc3)cn2)c2c(c1=O)C(O)CCC2,3.17,0.246,,,,394.13,2,5,4,104.2921,92.42,3.1656
O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2c(c1=O)C(=O)CCC2,3.78,0.086,,,,373.13,1,4,4,105.9098,76.37,3.7808
O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2c(c1=O)C(O)CCC2,3.63,0.056,,,,375.15,2,4,4,106.5391,79.53,3.6315
O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2c(c1=O)CCC2,3.75,0.015,,,,345.14,1,3,4,100.6663,59.3,3.7505
O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2c(c1=O)CCCC2,4.14,0.012,,,,359.15,1,3,4,105.2833,59.3,4.1406
O=C(O)c1cn(Cc2ccc(-c3ccccc3)cc2)c2ccccc2c1=O,4.42,0.005,,,,355.12,1,3,4,106.1473,59.3,4.415
O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccc5)c4C(F)(F)F)n3)cc2)C1,4.59,0.003,,,,470.12,1,7,6,112.0718,105.49,4.5938
O=C(O)C1CN(Cc2ccc(-c3noc(-c4onc(-c5ccccn5)c4C(F)(F)F)n3)cc2)C1,3.99,0.005,,,,471.12,1,8,6,109.8668,118.38,3.9888
O=C(O)c1cn(Cc2ccc(-n3ccc4cccnc43)cc2)c2cccc(F)c2c1=O,4.23,0.012,,,,413.12,1,5,4,115.2973,77.12,4.226
O=C(O)c1cn(Cc2ccc(-n3ccc4cnccc43)cc2)c2cccc(F)c2c1=O,4.23,0.018,,,,413.12,1,5,4,115.2973,77.12,4.226
O=C(O)c1cn(Cc2ccc(-n3ccc4ncccc43)cc2)c2cccc(F)c2c1=O,4.23,0.039,,,,413.12,1,5,4,115.2973,77.12,4.226
O=C(O)c1cn(Cc2ccc(-n3cccc3)cc2)c2cccc(F)c2c1=O,3.68,0.005,,,,362.11,1,4,4,99.9963,64.23,3.6778
O=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2c(c1=O)C(O)CCC2,2.15,0.439,,,,365.14,2,6,4,98.2251,97.35,2.1502
O=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2c(F)ccc(F)c2c1=O,3.21,0.051,,,,381.09,1,5,4,97.7493,77.12,3.2119
O=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2c(F)cccc2c1=O,3.07,0.017,,,,363.1,1,5,4,97.7913,77.12,3.0728
O=C(O)c1cn(Cc2ccc(-n3cccn3)cc2)c2cccc(F)c2c1=O,3.07,0.101,,,,363.1,1,5,4,97.7913,77.12,3.0728
O=C(O)c1cn(Cc2ccc(-n3ccnc3)cc2)c2c(c1=O)C(O)CCC2,2.15,0.591,,,,365.14,2,6,4,98.2251,97.35,2.1502
O=C(O)c1cn(Cc2ccc(-n3ccnc3)cc2)c2cccc(F)c2c1=O,3.07,0.119,,,,363.1,1,5,4,97.7913,77.12,3.0728
O=C(O)c1cn(Cc2ccc(N3CCOC3=O)cc2)c2cccc(F)c2c1=O,2.84,0.224,,,,382.1,1,5,4,99.3633,88.84,2.8437
O=C(O)c1cn(Cc2ccc(-n3cnc(-c4ccccc4)c3)cc2)c2cccc(F)c2c1=O,4.74,0.009,,,,439.13,1,5,5,123.2273,77.12,4.7398
O=C(O)c1cn(Cc2ccc(-n3cnc4ccccc43)cc2)c2cccc(F)c2c1=O,4.23,0.0645,,,,413.12,1,5,4,115.2973,77.12,4.226
O=C(O)c1cn(Cc2ccc3ccccc3c2)c2cccc(F)c2c1=O,4.04,0.033,,,,347.1,1,3,3,98.1753,59.3,4.0403
O=C(O)C1CSC(c2ccccc2Cl)N1C(=O)c1ccc(Cl)cc1,,,15.49,39.411207,,381,1,3,3,95.6963,57.61,4.3344
O=C(O)CC(CCCCCCc1ccc2c(n1)NCCC2)c1cncnc1,3.98,0.06,,,,368.22,2,5,10,104.8625,88,3.9812
O=C(O)CC(NC(=O)Cn1c(C2CC2)ccc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1,3.56,0.006,,,,519.23,4,7,10,140.5879,125.35,3.5622
O=C(O)CC(NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCO2,2.55,0.025,,,,546.22,4,10,10,144.5479,156.7,2.5468
O=C(O)CC(NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccc(F)c1,2.96,0.025,,,,520.22,4,8,10,138.3829,138.24,2.9572
O=C(O)CC(NC(=O)CN1CCC(CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1,1.95,0.446,,,,451.22,3,6,9,121.4292,124.52,1.948
O=C(O)CC1(CC(F)(F)F)CCc2cc(-c3cnc(NC(=O)Nc4ccc(F)c(F)c4)cn3)ccc2C1=O,5.61,0.0002,,,,534.13,3,5,6,124.4767,121.28,5.6082
O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(=O)Nc3ccccc3)cc2)CC1,6.7,,3,7.6329,,454.23,2,2,5,135.3405,69.64,6.6967
O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1,6.53,,11,27.9873,,470.22,2,3,5,137.1315,78.87,6.533
O=C(O)CC1CCC(c2ccc(-c3ccc4c(ccn4C(=O)Nc4ccccc4)c3)cc2)CC1,7.14,,7.6,19.33668,,452.21,2,3,5,135.1845,71.33,7.137
O=C(O)Cc1ccc(Cc2cc(-c3cccc(Cl)c3)nc(C(F)(F)F)c2)cc1,5.64,0.005,,,,405.07,1,2,5,100.2728,50.19,5.6387
O=C(O)CC1OC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(CC2CC2)C1=O,,0.042,,,,433.08,1,3,6,109.9488,66.84,4.8879
O=C(O)CCC(=O)N1CCc2cc(-c3noc(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)n3)ccc21,,0.006,,,,499.1,1,5,5,108.1008,96.53,5.1951
O=C(O)CCC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,,,17.38,44.219934,,487.27,2,3,16,142.9515,75.63,6.3509
O=C(O)CCC(NC(=O)c1ccc(N(CCCl)CCCl)cc1)C(=O)O,2.02,0.08,,,,390.07,3,4,11,95.8548,106.94,2.0184
O=C(O)CCc1cc(F)c(OCc2c(C(F)(F)F)ccn2-c2ccc(Cl)cc2)c(F)c1,6.02,0.0008,,,,459.07,1,3,7,102.4278,51.46,6.0239
O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3)noc2C(F)(F)F)c(F)c1,5.89,0.0007,,,,461.05,1,4,7,98.5978,72.56,5.8882
O=C(O)CCc1cc(F)c(OCc2c(-c3ccc(Cl)cc3F)nsc2C(F)(F)F)c(F)c1,6.5,0.0013,,,,495.01,1,4,7,104.1668,59.42,6.4958
O=C(O)CCc1cc(F)c(OCc2c(-c3ccccc3)noc2C(F)(F)F)c(F)c1,5.23,0.0017,,,,427.08,1,4,7,93.5878,72.56,5.2348
O=C(O)CCc1ccc(C#Cc2cc(Cl)nc(Cl)c2)cc1,3.81,0.031,,,,319.02,1,2,3,82.6358,50.19,3.8054
O=C(O)CCc1ccc(OCc2cc(Cl)ccc2-c2ccccc2)cc1,,,21.38,54.397134,,366.1,1,2,7,103.6188,46.53,5.6032
O=C(O)CCc1ccc(OCc2cccc(Br)c2)cc1,,,128.82,327.756726,,334.02,1,2,6,80.8728,46.53,4.0453
O=C(O)CCc1ccc(OCc2nc(-c3ccc(Cl)cc3)no2)cc1,3.99,0.001,,,,358.07,1,5,7,91.4748,85.45,3.9862
O=C(O)CCn1c(=O)oc2cc(Cl)c(Cl)cc21,2.38,0.018,,,,274.98,1,4,3,62.7468,72.44,2.376
O=C(O)CCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1,4.24,,19,48.3417,,354.11,2,2,4,99.1235,56.33,4.2435
O=C(O)CN1C(=O)C(NC(=O)c2cc3sc(Cl)c(Cl)c3[nH]2)Cc2ccccc21,3.31,0.9988,,,,437,3,4,4,107.5847,102.5,3.3085
O=C(O)CN1C(=O)C2(NC(=O)N(Cc3cc(Cl)ccc3F)C2=O)c2cc(Cl)ccc21,2.51,0.023,,,,451.01,2,4,4,103.6105,107.02,2.511
O=C(O)CN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1,2.43,0.22,,,,442.19,2,9,6,124.3725,120.26,2.432
O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(Cl)c1,3.86,0.003,,,,320,1,2,3,82.0148,46.53,3.8566
O=C(O)COc1ccc(Cl)cc1C#Cc1cccc(S(=O)(=O)CCO)c1,1.97,0.047,,,,394.03,2,5,6,96.1434,100.9,1.9692
O=C(O)COc1ccc(Cl)cc1C1CCCCCC1,4.24,0.006,,,,282.1,1,2,4,75.0258,46.53,4.2412
O=C(OC1C[N+]2(Cc3cc(-c4ccccc4)no3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,6.22,0.01,,,,473.28,0,4,6,135.0834,52.33,6.2207
O=C(OC1C[N+]2(Cc3cc(-c4ccccc4)on3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,6.22,0.005,,,,473.28,0,4,6,135.0834,52.33,6.2207
O=C(OC1C[N+]2(Cc3nc(-c4ccccc4)no3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.62,0.01,,,,474.28,0,5,6,132.8784,65.22,5.6157
O=C(OC1C[N+]2(Cc3nc4ccccc4o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.71,0.023,,,,447.26,0,4,5,127.1534,52.33,5.7069
O=C(OC1C[N+]2(Cc3nnc(-c4ccccc4)o3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.62,0.035,,,,474.28,0,5,6,132.8784,65.22,5.6157
O=C(OC1C[N+]2(CCc3cccc(Cl)c3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,6.26,0.005,,,,454.25,0,2,6,129.4634,26.3,6.2616
O=C(OC1C[N+]2(CCc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.61,0.007,,,,420.29,0,2,6,124.4534,26.3,5.6082
O=C(OC1C[N+]2(CCCc3ccncc3)CCC1CC2)C1(c2cccs2)CCCCCC1,5.52,0.06,,,,453.26,0,4,7,128.5894,39.19,5.5201
O=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.83,0.085,,,,450.3,0,3,8,130.8614,35.53,5.8346
O=C(OC1C[N+]2(CCOc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.44,0.04,,,,436.28,0,3,7,126.2444,35.53,5.4445
O=C(OC1C[N+]2(CCOCc3ccccc3)CCC1CC2)C1(C2=CC=CC2)CCCCCC1,5.58,0.03,,,,450.3,0,3,8,130.4054,35.53,5.5823
O=C(OC1Cc2c(O)cc(O)cc2OC1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,2.53,0.15,,,,442.09,7,10,3,107.2561,177.14,2.5276
O=C(OC1CCC(c2cccc(F)c2F)C(O)c2cccnc21)N1CCC(n2c(=O)[nH]c3ncccc32)CC1,4.52,0.041,,,,535.2,2,7,3,136.9495,113.34,4.5236
O=C(OC1CN2CCC1CC2)C1(c2ccccc2)CCCCCC1,3.92,0.05,,,,327.22,0,3,3,94.866,29.54,3.916
O=C(OC1CN2CCC1CC2)C1(c2cccs2)CCCCCC1,3.98,0.05,,,,333.18,0,4,3,92.743,29.54,3.9775
O=C(OC1COc2nc([N+](=O)[O-])cn2C1)N1CCN(c2ccc(OC(F)(F)F)cc2)CC1,2.41,0.09,,,,457.12,0,9,4,101.5564,112.2,2.4097
O=C(OC1OC(C(=O)O)C(O)C(O)C1O)c1c[nH]c2cc(Cl)c(-c3ccc(C4(O)CCC4)cc3)cc12,1.91,0.019,,,,517.11,6,8,5,126.2252,169.54,1.9088
O=c1[nH]c(CCc2ccccc2)no1,1.15,0.011,,,,190.07,1,3,3,50.9737,58.89,1.1481
O=c1[nH]c(CCc2ccccc2)ns1,1.62,0.0117,,,,206.05,1,3,3,56.5847,45.75,1.6166
O=c1[nH]c(N2CCC3(CC2)CN(CCO)c2cc(F)cc(F)c23)nc2c1CCCC2,2.28,0.004,,,,416.2,2,5,3,110.2815,72.46,2.2774
O=c1[nH]c(Nc2cc(Cl)cc(Cl)c2)nc2cc(Cl)ccc12,4.63,,,,,338.97,2,3,2,87.1184,57.78,4.6269
O=c1[nH]c(Nc2cc(Cl)cc(Cl)c2)nc2cccc(O)c12,3.68,,,,,321.01,3,4,2,83.7732,78.01,3.6791
O=c1[nH]c2c(cc1CNCc1cccc(C(F)(F)F)c1)c(C1CC1)nn2-c1ccccc1,4.9,0.01,,,,438.17,2,4,6,115.6534,62.71,4.8998
O=c1[nH]c2c(cc1CNCc1cccc(C(F)(F)F)n1)c(C1CC1)nn2-c1ccccc1,4.29,0.011,,,,439.16,2,5,6,113.4484,75.6,4.2948
O=c1[nH]c2c(O)ccc(C(O)CNC3CCCC3OCc3ccccc3)c2s1,3.06,0.039,,,,400.15,4,6,7,109.731,94.58,3.0561
O=c1[nH]c2c(O)ccc(C(O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1,,,5.17,13.154031,,531.12,5,6,11,143.9587,97.38,4.8
O=c1[nH]c2c(O)ccc(C(O)CNCCCSCCOCCc3cccc4ccccc34)c2s1,,,14.78,37.604754,,498.16,4,7,13,142.353,94.58,4.454
O=c1[nH]c2ccc(-c3c(Cl)cccc3C3CC3)cc2[nH]1,4.05,0.2,,,,284.07,2,1,2,81.3404,48.65,4.054
O=c1[nH]c2ccc(-c3c(Cl)cccc3Cl)cc2[nH]1,3.83,0.5,,,,278,2,1,1,74.3754,48.65,3.83
O=c1[nH]c2ccc(-c3c(Cl)cccc3OC(F)(F)F)cc2[nH]1,4.08,0.3,,,,328.02,2,2,2,76.0484,57.88,4.0752
O=c1[nH]c2ccc(-c3c(Cl)cncc3Cl)cc2[nH]1,3.23,2.9,,,,279,2,2,1,72.1704,61.54,3.225
O=c1[nH]cnc2c(-n3cc(CCN4CCC5(CCc6ccccc65)CC4)cn3)nccc12,3.03,0.11,,,,426.22,1,6,4,123.0997,79.7,3.0263
O=c1c(=NCC(F)(F)c2cccc[n+]2[O-])[nH]cc(Cl)n1CC(O)=NCc1ncccc1Cl,2.1,0.59,,,,484.06,2,6,7,112.8035,122.57,2.361
O=c1c(=NCC(F)(F)c2cccc[n+]2[O-])[nH]cc(Cl)n1CC(O)=NCc1ncccc1F,1.58,0.3,,,,468.09,2,6,7,107.7515,122.57,1.8467
O=c1c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2cc(F)ccc2n1CCC1CC1,3.02,0.001,,,,427.1,2,6,4,110.1323,100.76,3.0165
O=C1C(N2CCC(c3ccc(O)cc3)CC2)CCN1Cc1ccc(F)cc1,3.51,0.1,,,,368.19,1,3,4,101.8768,43.78,3.5118
O=c1c(O)c(Cc2ccccc2)c1=O,0.58,0.0819,,,,188.05,1,3,2,52.2668,54.37,0.579
O=c1c(O)c(NCc2ccccc2)c1=O,0.6,0.0645,,,,203.06,2,4,3,56.7875,66.4,0.6003
O=C1C=C(O)CC1Cc1ccccc1,2.26,0.0796,,,,188.08,1,2,2,53.9718,37.3,2.26
O=C1C2=Nc3ccccc3CN2c2ccc(Cl)cc21,3.59,0.013,,,,268.04,0,3,0,75.5025,32.67,3.5865
O=c1c2c(Nc3ccc(I)cc3F)cncc2cnn1CC(O)CO,1.63,0.033,,,,456.01,3,7,5,99.2903,100.27,1.632
O=C1c2c(O)c(=O)ccn2N(C(c2ccccc2)c2ccccc2)C2COCCN12,2.09,0.033,,,,403.15,1,6,3,110.9543,75.01,2.0936
O=C1c2cc([N+](=O)[O-])ccc2-n2c1nc1ccccc1c2=O,1.84,0.031,,,,293.04,0,6,1,77.4269,95.1,1.8383
O=C1c2cc(C(=O)N3CCCCC3)ccc2-n2c1nc1ccccc1c2=O,2.56,0.011,,,,359.13,0,5,1,100.527,72.27,2.5562
O=C1c2cc(Cl)ccc2-n2c1nc1ncccc1c2=O,1.98,0.051,,,,283.01,0,5,0,73.5775,64.85,1.9785
O=C1c2cc(CN3CCC(F)(c4ccccn4)CC3)c3ccccc3c2CN1C1CCCCC1O,4.95,0.03,,,,473.25,1,4,4,133.6183,56.67,4.9549
O=C1c2cc(COc3ccccc3)nn2CCC1c1ccc(F)cc1,3.97,0.008,,,,336.13,0,4,4,91.0895,44.12,3.9714
O=C1c2cc(COc3ccccc3)nn2CCN1c1ccc(F)cn1,2.66,0.082,,,,338.12,0,5,4,88.8725,60.25,2.6566
O=C1c2ccc(Cl)cc2-n2c1nc1ccccc1c2=O,2.58,0.01,,,,282.02,0,4,0,75.7825,51.96,2.5835
O=C1c2ccc(COc3cccc(F)c3)nc2CCN1c1ccc(F)cc1,4.14,0.014,,,,366.12,0,3,4,96.7495,42.43,4.1417
O=C1c2ccc(COc3ccccc3)nc2CCN1c1ccc(F)cc1,4,0.021,,,,348.13,0,3,4,96.7915,42.43,4.0026
O=C1c2ccc(OCc3cccc(F)c3)nc2CCN1c1ccc(F)cn1,3.54,0.01,,,,367.11,0,4,4,94.5445,55.32,3.5367
O=C1c2ccccc2-n2c1nc1c(c2=O)CCCC1,1.66,0.043,,,,252.09,0,4,0,69.9085,51.96,1.6557
O=c1c2ccncc2ncn1Cc1c(F)cc(-c2ccc3cnccc3c2)cc1F,4.33,0.03,,,,400.11,0,5,3,109.995,60.67,4.3332
O=C1C2N=CN3C(NCc4c(F)ccc5c4CCO5)=NC=C(c4cnc(C(F)(F)F)cc4CN1CC(F)F)C23,3.36,0.01,,,,550.16,1,7,4,126.4177,82.42,3.3631
O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(F)cc1,1.59,0.18,,,,288.07,0,6,3,71.6084,82.44,1.5916
O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1ccc(OC(F)(F)F)cc1,2.35,0.02,,,,354.06,0,7,4,78.3334,91.67,2.3511
O=c1c2nc([N+](=O)[O-])cn2ccn1Cc1cccc(OC(F)(F)F)c1,2.35,0.01,,,,354.06,0,7,4,78.3334,91.67,2.3511
O=C1c2ncc(COc3ccccc3)cc2CCN1c1ccc(F)cc1,4,0.096,,,,348.13,0,3,4,96.7915,42.43,4.0026
O=C1c2ncc3c(ccn3Cc3ccc(F)cc3)c2CCN1O,2.61,,29.6,75.31128,,311.11,1,4,2,81.762,58.36,2.6112
O=C1c2ncc3c(ccn3Cc3ccc(F)cc3OC(F)F)c2CCN1O,3.21,,17,43.2531,,377.1,1,5,4,88.394,67.59,3.2126
O=C1c2oc(-c3ccc(Cl)cc3)cc2Cc2cc(N3CCNCC3)ccc2N1Cc1ccccc1-c1cncnc1,6.22,0.016,,,,561.19,1,6,5,161.4662,74.5,6.2178
O=c1c2sccc2n(CC2COc3ccccc3O2)c(=O)n1O,,,134.9,343.22607,,332.05,1,8,2,83.8825,82.69,1.302
O=C1CC(c2c(Cl)cccc2Cl)CC(O)=C1Sc1ccccc1Cl,6.66,0.005,,,,397.97,1,3,3,100.4078,37.3,6.6552
O=C1CC(c2c[nH]c3ccccc23)C(=O)N1,1.3,0.43,,,,214.07,2,2,1,58.8064,61.96,1.298
O=c1cc(-c2ccc(N3CCCC3)cc2)oc2c1ccc1cc[nH]c12,4.54,0.00085,,,,330.14,1,3,2,101.2237,49.24,4.5415
O=c1cc(-c2ccc3c(c2)ncn3-c2ccccc2)ccn1CCCN1CCCCC1,4.73,0.193,,,,412.23,0,5,6,125.674,43.06,4.7302
O=C1CC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl,4.64,0.011,,,,314.07,1,3,3,85.1588,46.53,4.6351
O=C1CC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl,5.35,0.001,,,,330.05,1,3,3,90.3878,37.3,5.3484
O=c1cc(-c2ccnc(NC3CCOCC3)n2)ccn1C(CO)c1ccc(Cl)c(F)c1,3.27,0.03,,,,444.14,2,7,6,115.8265,89.27,3.2704
O=c1cc(COc2cc(Cl)cc(Cl)c2)[nH][nH]1,2.59,0.02,,,,258,2,2,3,62.2074,57.88,2.5888
O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)ccn12,,,24.55,62.462565,,378.07,0,6,3,98.048,51.77,2.6877
O=c1ccc(-c2ccc3c(c2)ncn3-c2ccccc2)cn1CCN1CCCCC1,4.34,0.15,,,,398.21,0,5,5,121.057,43.06,4.3401
O=C1CCC(Cc2ccccc2)=C1O,2.4,0.16,,,,188.08,1,2,2,54.0418,37.3,2.4041
O=C1CCC(O)=C1Cc1ccccc1,2.4,0.143,,,,188.08,1,2,2,54.0418,37.3,2.4041
O=C1CCc2cc(-c3cccnc3)ccc21,2.88,0.78,,,,209.08,0,2,1,62.3245,29.96,2.8775
O=C1CCc2cc(-c3cccnc3)ccc2C1,2.81,0.76,,,,223.1,0,2,1,66.705,29.96,2.8064
O=C1CCc2cc(-c3cccnc3)ccc2N1,2.63,0.39,,,,224.09,1,2,1,66.6237,41.99,2.6333
O=C1CCc2cc(N3CCC(O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc2N1,2.15,0.023,,,,431.1,3,4,4,108.5692,98.74,2.148
O=C1CCc2cc(N3CCC(O)(C(=O)NCc4cc(F)cc(F)c4)C3=O)ccc2N1,1.63,0.11,,,,415.13,3,4,4,103.5172,98.74,1.6337
O=C1CCc2ccccc2N1CCCN1CCC(Cc2ccccc2)CC1,4.31,0.057,,,,362.24,0,2,6,111.043,23.55,4.3106
O=C1CCc2ccccc2N1CCCN1CCN(c2ccccc2)CC1,3.18,0.033,,,,349.22,0,3,5,106.828,26.79,3.1781
O=C1CCCCN1c1ccc(COC2COc3nc([N+](=O)[O-])cn3C2)cc1,2.29,0.336,,,,372.14,0,7,5,95.5994,99.73,2.286
O=C1CCCCN1c1ccc(COC2COc3nc([N+](=O)[O-])cn3C2)cc1F,2.43,0.252,,,,390.13,0,7,5,95.5574,99.73,2.4251
O=C1CCCCN1c1ccc(COC2COc3nc([N+](=O)[O-])cn3C2)cn1,1.68,0.604,,,,373.14,0,8,5,93.3944,112.62,1.681
O=C1CCSCC(C(=O)Nc2cc(Br)cc(Br)c2)N1,2.77,0.007,,,,405.9,2,3,2,84.3444,58.2,2.7718
O=C1CCSCC(C(=O)Nc2cc(Cl)cc(Br)c2)N1,2.66,0.011,,,,361.95,2,3,2,81.6544,58.2,2.6627
O=C1CCSCC(C(=O)Nc2cccc(Cl)c2)N1,1.9,0.03,,,,284.04,2,3,2,73.9544,58.2,1.9002
O=C1CN(c2cn[nH]c(=O)c2Cl)CCN1Cc1ccccc1C(F)(F)F,2.29,0.31,,,,386.08,1,4,3,88.9417,69.3,2.2909
O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cccnc5c4)cc3)CC2)CN1C1CC1,,,9.12,23.204016,,477.17,0,5,4,128.5898,79.81,3.4463
O=C1COc2ccc(CNC3CCN(CCN4C(=O)COc5ccc(F)cc54)CC3)nc2N1,1.53,0.17,,,,455.2,2,7,6,118.9114,96.03,1.5312
O=C1COc2ccccc2N1CCCN1CCC(N=C(O)Cc2ccccc2)CC1,2.63,0.28,,,,407.22,1,4,7,118.5788,65.37,3.4657
O=C1COc2ccccc2N1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1,1.83,0.26,,,,424.21,1,7,6,115.8187,76.16,1.8324
O=C1COCCN1c1ccc(C2CC(c3ccc([N+](=O)[O-])o3)=NO2)cc1,2.42,0.357,,,,357.1,0,7,4,89.9564,107.41,2.4167
O=C1COCCN1c1ccc(C2CC(c3ccc([N+](=O)[O-])o3)=NO2)cc1F,2.56,0.292,,,,375.09,0,7,4,89.9144,107.41,2.5558
O=C1COCCN1c1ccc(C2CC(c3ccc([N+](=O)[O-])o3)=NO2)cn1,1.81,0.398,,,,358.09,0,8,4,87.7514,120.3,1.8117
O=C1COCCN1c1ccc(COC2COc3nc([N+](=O)[O-])cn3C2)cc1,1.13,0.496,,,,374.12,0,8,5,92.5674,108.96,1.1323
O=C1COCCN1c1ccc(COC2COc3nc([N+](=O)[O-])cn3C2)cc1F,1.27,0.322,,,,392.11,0,8,5,92.5254,108.96,1.2714
O=C1COCCN1c1ccc(COC2COc3nc([N+](=O)[O-])cn3C2)cn1,0.53,0.721,,,,375.12,0,9,5,90.3624,121.85,0.5273
O=C1CSCCN1c1ccc(COC2COc3nc([N+](=O)[O-])cn3C2)cc1,1.85,0.402,,,,390.1,0,8,5,99.0734,99.73,1.8489
O=C1CSCCN1c1ccc(COC2COc3nc([N+](=O)[O-])cn3C2)cc1F,1.99,0.224,,,,408.09,0,8,5,99.0314,99.73,1.988
O=C1CSCCN1c1ccc(COC2COc3nc([N+](=O)[O-])cn3C2)cn1,1.24,0.679,,,,391.1,0,9,5,96.8684,112.62,1.2439
O=c1n(-c2ccc(F)cc2)ccc2nc(COc3ccccc3)cn12,3.2,0.036,,,,335.11,0,5,4,91.521,48.53,3.2033
O=C1N(c2ccc(F)cc2)CCc2nc(COc3ccccc3)cn21,3.63,0.097,,,,337.12,0,4,4,91.245,47.36,3.632
O=c1n(Cc2cc3cnccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1,4.27,0.472,,,,415.16,0,6,6,106.388,57.64,4.2734
O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1,2.7,,11,27.9873,,377.19,1,7,7,107.4188,77.87,2.7034
O=c1n(Cc2nc3nc(Cl)ccc3n2CCCC(F)(F)F)c2cnccc2n1C1CC1,4.32,0.3,,,,450.12,0,7,6,109.193,70.53,4.3218
O=C1N=C(Nc2cccc(C(F)(F)F)c2)SC1=Cc1cccnc1,4.18,0.058,,,,349.05,1,4,2,87.3137,54.35,4.1828
O=C1N=CC=C2N=C(c3ccc(CN4CCC(c5n[nH]c(-c6ccccn6)n5)CC4)cc3)C(c3ccccc3)=CC12,5.24,0.027,,,,539.24,1,6,6,159.3357,99.49,5.2437
O=C1N=S(=O)(Nc2ccccc2)c2ccccc21,2.69,0.088,,,,258.05,1,2,2,69.6736,58.53,2.6944
O=C1N=S(=O)(NCc2ccccc2)c2ccccc21,2.37,0.12,,,,272.06,1,2,3,72.8906,58.53,2.3721
O=C1NC(=O)C(=CC=Cc2ccccc2)S1,,,10.47,26.638821,,231.04,1,3,2,64.6887,46.17,2.5667
O=C1NC(=O)C(Cc2ccccc2)O1,0.86,0.14,,,,191.06,1,3,2,48.5577,55.4,0.8641
O=C1NC(=O)C(Cc2ccccc2)S1,1.58,0.034,,,,207.04,1,3,2,55.0637,46.17,1.5807
O=C1NC(=O)C(CCC(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)(C2CC2)N1,2.41,0.06,,,,424.11,2,4,5,106.6184,81.75,2.4104
O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(C2CC2)N1,1.76,0.21,,,,390.15,2,4,5,101.6084,81.75,1.757
O=C1NC(=O)C(CNC(=O)c2cc3cc(C(F)(F)F)ccc3o2)(C2CC2)N1,2.17,0.255,,,,381.09,3,4,4,85.6786,100.44,2.1696
O=C1NC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl,3.75,0.022,,,,315.07,2,3,3,83.6775,58.56,3.7496
O=C1NC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl,4.46,0.003,,,,331.04,2,3,3,88.9065,49.33,4.4629
O=C1Nc2cc(O)c(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1,3.78,0.31145,,,,331.02,2,3,0,71.4535,58.56,3.7787
O=C1Nc2ccc(F)c(F)c2C(CC(F)F)(c2ccc(F)cc2)N1CC(F)(F)F,5.41,0.015,,,,424.08,1,1,4,85.9387,32.34,5.4125
O=C1Nc2cccc(n2)-c2nncn2CCCCCOc2ccccc21,3.16,0.0014,,,,349.15,1,6,0,96.9942,81.93,3.1551
O=C1Nc2cccc(n2)-c2nncn2CCCCOc2cc(F)ccc21,2.9,0.011,,,,353.13,1,6,0,92.3352,81.93,2.9041
O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(Br)cc21,3.53,0.006,,,,413.05,1,6,0,100.0772,81.93,3.5275
O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(F)cc21,2.9,0.028,,,,353.13,1,6,0,92.3352,81.93,2.9041
O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccc(N3CC4(COC4)C3)cc21,2.6,0.157,,,,432.19,1,8,1,117.8422,94.4,2.6016
O=C1Nc2cccc(n2)-c2nncn2CCCCOc2ccccc21,2.77,0.032,,,,335.14,1,6,0,92.3772,81.93,2.765
O=C1NCCc2nc(OCc3cccc(F)c3)ccc21,2.09,0.047,,,,272.1,1,3,3,71.0062,51.22,2.0856
O=C1OC(c2ccccc2)CC(O)=C1Oc1ccccc1Cl,4.18,0.006,,,,316.05,1,4,3,81.6268,55.76,4.1766
O=C1OC(c2ccccc2)CC(O)=C1Sc1ccccc1Cl,4.89,0.008,,,,332.03,1,4,3,86.8558,46.53,4.8899
O=C1OC(Cn2ccnn2)CN1c1ccc(-c2ccc(C(O)CN3CCOCC3)nc2)c(F)c1,1.87,0.67,,,,468.19,1,9,7,119.4868,105.84,1.8702
O=C1OC(Cn2ccnn2)CN1c1ccc(-c2ccc(C(O)CO)nc2)c(F)c1,1.53,0.54,,,,399.13,2,8,6,99.3136,113.6,1.5303
O=P(O)(O)CCc1ccccc1,1.41,0.31,,,,186.04,2,1,3,47.0571,57.53,1.4068
O=S([O-])CCc1ccccc1.[Na+],1.45,0.05,,,,192.02,0,2,3,43.9328,40.13,-1.8878
O=S(=O)([O-])CCc1ccccc1.[Na+],1.12,0.0031,,,,208.02,0,3,3,44.7102,57.2,-2.2217
O=S(=O)(c1cc(Cl)c(F)c(Cl)c1)N1C(CO)CCC1c1ccc(F)cc1,4.16,0.006,,,,421.01,1,3,4,94.6936,57.61,4.1583
O=S(=O)(c1ccc(C(F)(F)F)cn1)N1CCC2(CC1)OC(c1cc(Cl)cc[n+]1[O-])c1ccccc12,4.19,0.05,,,,525.07,0,5,3,118.6918,86.44,4.1868
O=S(=O)(c1ccc(-c2ccc3nccc(NC4CCCCC4O)c3c2)cc1)N1CCOCC1,3.64,0.28,,,,467.19,2,6,5,128.6423,91.76,3.6381
O=S(=O)(c1ccc(-c2ccc3nccc(Nc4ccncn4)c3c2)cc1)N1CCOCC1,3.46,0.044,,,,447.14,1,7,5,122.0715,97.31,3.4563
O=S(=O)(c1ccc(-c2ccc3nccc(Nc4ncc(Cl)cn4)c3c2)cc1)N1CCOCC1,4.11,0.004,,,,481.1,1,7,5,127.0815,97.31,4.1097
O=S(=O)(c1ccc(Cl)cc1)N1CCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21,5.86,0.26,,,,528.04,0,7,6,130.7178,98.42,5.8595
O=S(=O)(c1ccc(Cl)cc1)N1CCCc2cc(Cl)c(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21,6.9,0.14,,,,576.02,0,7,6,140.3448,98.42,6.903
O=S(=O)(c1ccc(Cl)cc1)N1CCCc2cc(Cl)c(Oc3cc(-c4nnc(C5CC5)o4)cc(Cl)n3)cc21,6.9,0.12,,,,576.02,0,7,6,140.3448,98.42,6.903
O=S(=O)(c1ccc(Cl)cc1)N1CCCc2cc(F)c(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21,6.39,0.28,,,,560.05,0,7,6,135.2928,98.42,6.3887
O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccc(Oc3cc(-c4nc(C5CC5)no4)cc(Cl)n3)cc21,6.25,0.11,,,,542.06,0,7,6,135.3348,98.42,6.2496
O=S(=O)(c1ccc(Cl)cc1)N1CCCc2ccc(Oc3cc(-c4nnc(C5CC5)o4)cc(Cl)n3)cc21,6.25,0.13,,,,542.06,0,7,6,135.3348,98.42,6.2496
O=S(=O)(c1ccc2ccccc2c1)N1CCC(CCCC(O)=NO)CC1,2.92,0.02,,,,376.15,2,4,6,101.1321,90.2,3.7565
O=S(=O)(c1ccc2ccccc2c1)N1CCCN(Cc2c(F)cccc2Cl)CC1,4.53,0.1,,,,432.11,0,3,4,114.0108,40.62,4.5289
O=S(=O)(c1ccc2ccccc2c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1,4.42,0.1,,,,455.07,0,4,3,109.1688,53.51,4.4179
O=S(=O)(c1cccc2ccccc12)N1CCC(CCCC(O)=NO)CC1,,0.03,,,,376.15,2,4,6,101.1321,90.2,3.7565
O=S(=O)(CC(O)C(O)C(O)=NC1CCCc2cc(CN3CCCCC3)ccc21)c1ccc2ccccc2c1,3.52,0.025,,,,536.23,3,6,8,149.3272,110.43,4.3553
O=S(=O)(Cc1ccccc1)c1ccccc1O,2.37,0.0159,,,,248.05,1,3,3,65.4386,54.37,2.3661
O=S(=O)(CCC(F)(F)F)NC1CCC(Nc2ncc3c(-c4ccccn4)n[nH]c3n2)CC1,3.01,0.08,,,,469.15,3,7,7,112.1759,125.55,3.0098
O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccc2sc(CO)nc2c1,,,15.49,39.411207,,388.02,2,5,4,87.7953,79.29,3.6082
O=S(=O)(Nc1ccc(C(F)(F)F)nc1)c1ccccc1C(F)(F)F,3.92,0.0084,,,,370.02,1,3,3,71.4915,59.06,3.92
O=S(=O)(Nc1ccc2sc(CO)nc2c1)c1ccc(Br)cc1,,,24.55,62.462565,,397.94,2,5,4,90.4933,79.29,3.3519
O=S(=O)(Nc1ccccc1Cl)c1ccc(N=C(O)c2nccs2)cc1,3.85,0.001,,,,393,2,5,5,99.6423,91.65,4.2336
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)C(N1CCC(C(F)(F)F)CC1c1cc[nH]n1)CCO2,3.98,0.023,,,,526.14,2,7,5,118.9072,113.1,3.9788
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)C(N1CCC(C(F)(F)F)CC1c1ccccn1)CCO2,4.65,0.017,,,,537.15,1,7,5,124.5565,97.31,4.6507
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)C(N1CCC(C(F)(F)F)CC1c1cccnc1)CCO2,4.65,0.029,,,,537.15,1,7,5,124.5565,97.31,4.6507
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)C(N1CCC(C(F)(F)F)CC1c1ccncc1)CCO2,4.65,0.032,,,,537.15,1,7,5,124.5565,97.31,4.6507
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)C(N1CCC(C(F)(F)F)CC1c1ccncn1)CCO2,4.05,0.083,,,,538.14,1,8,5,122.3515,110.2,4.0457
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)C(N1CCC(C(F)(F)F)CC1c1ccnnc1)CCO2,4.05,0.08,,,,538.14,1,8,5,122.3515,110.2,4.0457
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)C(N1CCC(C(F)(F)F)CC1c1cn[nH]c1)CCO2,3.98,0.017,,,,526.14,2,7,5,118.9072,113.1,3.9788
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)C(N1CCC(C(F)(F)F)CC1c1cnccn1)CCO2,4.05,0.03,,,,538.14,1,8,5,122.3515,110.2,4.0457
O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)C(N1CCC(C(F)(F)F)CC1c1cnco1)CCO2,4.24,0.025,,,,527.13,1,8,5,116.8225,110.45,4.2437
O=S(=O)(Nc1cncc(C(F)(F)F)c1)c1ccccc1C(F)(F)F,3.92,0.0034,,,,370.02,1,3,3,71.4915,59.06,3.92
O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1-c1ccc(F)nc1,5.41,0.029,,,,530.1,1,6,5,125.8705,94.07,5.4117
O=S(=O)(Nc1ncccn1)c1ccc2c(c1)OCCC2c1ccc(C(F)(F)F)cc1N1CCOCC1,4.05,0.024,,,,520.14,1,7,5,125.7135,93.65,4.0472
O=S(=O)(Nc1nnc2cc(OCC34CC5CC(CC(C5)C3)C4)c(C3CC3)cn12)C1CC1,4.11,0.001,,,,442.2,1,6,7,116.6265,85.59,4.106
O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F,5.4,0.000808,,,,530.98,1,8,6,114.6715,106.96,5.3995
O=S(=O)(NCC1CCCC2(S(=O)(=O)c3ccc(C(F)(F)F)cc3)c3c(F)ccc(F)c3OCC12)C(F)(F)F,4.9,0.001,,,,593.06,1,5,5,115.9693,89.54,4.9007
O=S(=O)(NCCO)c1ccc(-c2ccnc3[nH]c(C4CC4)cc23)cc1,2.38,0.068,,,,357.11,3,4,6,95.779,95.08,2.3779
O=S1(=O)CC2(OCCO2)c2cc3nccc(Nc4ccc5scnc5c4)c3cc21,3.58,0.029,,,,425.05,1,8,2,110.2805,90.41,3.575
O=S1(=O)CCC(CCN2CCC(N=C(O)Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)C1,4.13,0.03,,,,501.15,2,4,5,110.9723,82,4.3393
O=S1(=O)CCC(Oc2ccc3c(c2)CCC2(CCN(C4CCC4)CC2)O3)CC1,3.35,0.23,,,,405.2,0,5,3,108.8718,55.84,3.3547
O=S1(=O)N=C(Nc2ccccc2)c2ccccc21,2.25,0.16,,,,258.05,1,3,1,70.2295,58.53,2.2476
O=S1(=O)N=C(NCc2ccccc2)c2ccccc21,1.93,0.2,,,,272.06,1,3,2,73.4465,58.53,1.9253
OC(=NC1C2CC3CC1CC(O)(C3)C2)c1cnc(NC2CCOCC2)nc1C1CCC1,3,0.52,,,,426.26,3,6,5,117.5463,99.86,3.5792
OC(=Nc1cc(-c2cc3c([nH]2)C2(CCCNC2)CN=C3O)ccn1)c1cccc(OC(F)(F)F)c1,3.59,0.013,,,,485.17,4,5,4,123.789,115.12,4.551
OC(=Nc1ccc(Cl)c(Cl)c1)N1CCN(CC2CCCN(C3CC3)C2)CC1,,0.05,,,,410.16,1,3,4,111.5178,42.31,4.0309
OC(=NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]nc1C(F)(F)F,,0.02,,,,480.09,3,5,7,110.1813,93.97,3.9442
OC(=NCC1(N2CCOCC2)CCCC1)N1CCC(c2nc(-c3ccc4ccccc4n3)no2)CC1,,0.967,,,,490.27,1,7,5,137.1048,100.11,4.0232
OC(=NCc1ccc(F)cc1)c1cnn2c1NC(c1ccc(OC3COC3)cc1)CC2C(F)(F)F,4.39,0.027,,,,490.16,2,6,6,119.2465,80.9,4.9649
OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F,,,8.71,22.160853,,527.18,1,4,6,122.6338,39.6,5.5177
OC(c1ccccn1)C1(c2ccc(Cl)c(Cl)c2)CCC1,4.54,0.007,,,,307.05,1,2,3,81.1878,33.12,4.5437
OC(CN1c2ccccc2N(Cc2cccc(OC(F)(F)F)c2)CC1c1cccc(OC(F)(F)C(F)F)c1)C(F)(F)F,7.31,0.015,,,,612.15,1,5,9,130.7868,45.17,7.313
OC1(c2ccc(F)cc2)CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,2.77,0.04,,,,381.12,1,6,2,87.5278,66.55,2.7702
OC1(c2cccnc2)CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1,2.03,0.26,,,,364.13,1,7,2,85.3648,79.44,2.0261
OC1(Cc2ccc(Cl)c(Cl)c2)c2ccccc2C2=NCCN21,3.46,0.1,,,,332.05,1,3,2,88.6148,35.83,3.457
OC1(Cc2ccc(Cl)cc2)c2ccccc2C2=NCCN21,2.8,0.1,,,,298.09,1,3,2,83.6048,35.83,2.8036
OC1(Cc2ccc3c(c2)OCO3)c2ccccc2C2=NCCN21,1.88,0.1,,,,308.12,1,5,2,84.7178,54.29,1.8789
OC1(Cc2ccc3ccccc3c2)c2ccccc2C2=NCCN21,3.3,0.1,,,,314.14,1,3,2,96.1008,35.83,3.3034
OC1=NCCc2nc(OCc3cccc(F)c3)ccc21,,0.047,,,,272.1,1,3,3,72.7058,54.71,2.6604
OC1=NN=C(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C2CC12,2.55,0.23,,,,339.19,1,4,4,97.5018,57.42,3.3926
Oc1c(F)cc(Br)cc1CNCC12CC3CC(CC(C3)C1)C2,4.6,0.005,,,,367.09,2,2,4,88.0765,32.26,4.5998
Oc1c(F)cc(Cc2ccccc2)cc1F,3.26,0.0026,,,,220.07,1,1,2,57.2708,20.23,3.2612
Oc1c(F)ccc(Cc2ccccc2)c1F,3.26,0.0052,,,,220.07,1,1,2,57.2708,20.23,3.2612
OC1C(n2cnc3c(NC4CC5CCC4C5)nc(Cl)nc32)C2CC2(CCl)C1O,2.6,0.0404,,,,423.12,3,7,4,105.5023,96.09,2.6018
Oc1cc(Cc2ccccc2)on1,1.97,0.001,,,,175.06,1,3,2,47.4158,46.26,1.971
Oc1cc(F)c(-c2c(C3CC3)nc3cnc(-c4ccc(F)c(C(F)(F)F)c4)cn23)c(F)c1,6.08,,,,,449.1,1,4,3,102.3748,50.42,6.0824
OC1CCC(C(O)CC2c3c(F)cccc3-c3cncn32)CC1,2.89,0.48,,,,316.16,2,4,3,84.3486,58.28,2.8941
Oc1ccc(-c2cc(-c3ccccc3Cl)nc3c2Cc2c(O)cccc2-3)cc1,6.05,0.9795,,,,385.09,2,3,2,111.6906,53.35,6.0514
Oc1ccc(-c2cnc3cnc(-c4cccc(C(F)(F)F)c4)cn23)c(F)c1,4.93,0.0012,,,,373.08,1,4,2,90.4838,50.42,4.9268
Oc1ccc(-c2nc(-c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)no2)cc1,5.8,0.002,,,,414.08,1,6,5,100.0338,77.61,5.8001
Oc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1,2.62,,93.2,237.12876,,321.1,1,6,3,84.8838,76.2,2.6218
Oc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1Cl,3.28,,62.8,159.78204,,355.06,1,6,3,89.8938,76.2,3.2752
Oc1ccc(Cl)cc1CNCC12CC3CC(CC(C3)C1)C2,4.35,0.004,,,,305.15,2,2,4,85.4285,32.26,4.3516
Oc1ccc(Cn2nnc3ncc(-c4ccc(F)cc4)nc32)cc1,2.78,,50,127.215,,321.1,1,6,3,85.7208,76.72,2.7813
Oc1ccc(Nc2ncc(-c3ccncc3-c3ccccc3Cl)s2)cc1,5.97,,,,,379.05,2,5,4,107.1805,58.04,5.9747
OC1CCC(Nc2nccc(-c3cnn4nc(N5CCOCC5)ccc34)n2)CC1,1.74,0.12,,,,395.21,2,9,4,108.9305,100.7,1.7383
OC1CCC(Nc2nccc(-c3cnn4ncccc34)n2)CC1,1.9,0.32,,,,310.15,2,7,3,85.8985,88.23,1.9017
OC1CNCCCC1n1c2ccc(C(F)(F)F)cc2c2cc(C(F)(F)F)ccc21,5.12,0.035,,,,416.13,2,3,1,96.5955,37.19,5.1175
Oc1nc(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1F,3.03,0.006,,,,355.09,1,7,4,85.8748,89.86,3.0272
Oc1nc(O)c(Cc2cccc(C(F)(F)F)c2)c(C2CCC(c3ccccc3)CC2)n1,,0.001,,,,428.17,2,4,4,110.0036,66.24,5.9388
Oc1nc2ccccc2n1CCCN1CCC(n2c(O)nc3cc(Cl)ccc32)CC1,,0.081,,,,425.16,2,7,5,117.1336,79.34,4.1778
OCC(Nc1ncc(Cl)c(Nc2cc(C3CC3)[nH]n2)n1)c1ccc(F)cc1,3.76,0.044,,,,388.12,4,6,7,100.7369,98.75,3.7587
OCC(O)=NC1CCN(Cc2ccc(Oc3nc4ccccc4s3)cc2)CC1,3.16,0.05,,,,397.15,2,6,6,111.5846,78.18,4.0018
OCC12CC1C(n1cnc3c(NC(C4CCC4)C4CCC4)ncnc31)C(O)C2O,1.48,0.146,,,,399.23,4,8,6,106.0921,116.32,1.4821
OCC12CC1C(n1cnc3c(NC4CC5CCC4C5)nc(Cl)nc31)C(O)C2O,1.36,0.0975,,,,405.16,4,8,4,101.8681,116.32,1.3553
OCc1c(C(O)=NC2CCCC(O)C2)noc1-c1ccc(C(F)(F)F)cc1,,0.081,,,,384.13,3,5,4,90.2924,99.08,3.4608
OCC1C(O)C(O)C(O)CN1CCCCCCOc1cccc(C(F)(F)F)c1,1.4,0.07,,,,407.19,4,6,9,95.8742,93.39,1.4038
OCC1C(O)C(O)C(O)CN1CCCCCCOc1cccc(F)c1,0.52,0.22,,,,357.2,4,6,9,90.8302,93.39,0.5241
OCC1C(O)C(O)C(O)CN1CCCCCCOC1CCCCCC1,1.05,0.29,,,,359.27,4,6,9,96.3772,93.39,1.0454
OCC1CC(O)CCN1CCc1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1,4.93,0.04,,,,477.17,3,6,7,123.6683,68.62,4.9326
OCC1CC(O)CCN1CCc1ccc(Nc2nc(-c3ccc(Cl)cc3Cl)cs2)cc1,5.22,0.02,,,,477.1,3,6,7,128.6863,68.62,5.2206
OCc1cc2nnc(O)n2c2cc(-c3ccc[nH]3)ccc12,,0.948,,,,280.1,3,5,2,77.8673,86.44,2.0755
OCC1OC(n2cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc32)C(O)C1O,1.47,0.0581,,,,423.17,4,9,6,105.4351,125.55,1.4719
OCC1OC(n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)C(O)C1O,0.82,0.0605,,,,389.21,4,9,6,100.4251,125.55,0.8185
OCC1OC(Oc2ccc(-c3ccccc3)cc2)C(O)C(O)C1O,0.53,0.07,,,,332.13,4,6,4,86.2732,99.38,0.5323
OCC1OC(Oc2ccc(-c3cnc4[nH]ccc4c3)cc2Cl)C(O)C(O)C1O,1.06,0.1,,,,406.09,5,7,4,100.9349,128.06,1.062
OCC1OC(Oc2ccc(-n3ccc4cc(Cl)cnc43)cc2Cl)C(O)C(O)C1O,1.51,0.04,,,,440.05,4,8,4,105.4852,117.2,1.511
OCC1OC(Oc2ccc(-n3ccc4cc(N=C(O)c5ccc(Cl)cc5)ccc43)cc2Cl)C(O)C(O)C1O,3.37,0.01,,,,558.1,5,8,6,142.958,136.9,3.7523
OCC1OC(Oc2ccc(N3CCc4ccccc43)cc2)C(O)C(O)C1O,0.56,0.03,,,,373.15,4,7,4,97.9892,102.62,0.5595
OCC1OC(Oc2ccc(N3CCc4ccccc43)cc2Cl)C(O)C(O)C1O,1.21,0.01,,,,407.11,4,7,4,102.9992,102.62,1.2129
OCC1OC(Oc2ccc(-n3ccc4ccccc43)cc2Cl)C(O)C(O)C1O,1.46,0.02,,,,405.1,4,7,4,102.6802,104.31,1.4626
OCC1OC(Oc2ccc(-n3ccc4ccccc43)cc2F)C(O)C(O)C1O,0.95,0.02,,,,389.13,4,7,4,97.6282,104.31,0.9483
OCCCNc1ccc2c(c1)nc(-c1ccc3c(c1)OCO3)n1ncnc21,2.47,0.08,,,,363.13,2,8,5,100.0395,93.8,2.4675
OCCCNc1nccc(-c2cnn3ncccc23)n1,0.98,0.41,,,,270.12,2,7,5,74.2055,88.23,0.9806
OCCn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,1.67,0.16,,,,372.14,1,9,5,102.2698,107.43,1.6736
OCCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1,3.76,,70,178.101,,326.12,2,2,3,93.9565,39.26,3.7611
OCCNc1nonc1C(=NO)Nc1ccc(F)c(Br)c1,1.62,0.023,,,,359,4,7,5,75.9197,115.8,1.6233
S=c1[nH]c(CCc2ccccc2)no1,2.52,0.0065,,,,206.05,1,3,3,55.5377,41.82,2.51739
S=c1nc(-c2ccccc2Cl)[nH]n1Cc1cccc(Cl)c1,4.59,0.01,,,,335.01,1,3,3,88.4117,33.61,4.96279