| SMILES,logP,Fup,Clint,MW_rdkit,HBD_rdkit,HBA_rdkit,NRB_rdkit,RF_rdkit,PSA_rdkit,logP_rdkit |
| [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,,5.0886,461.23,2,5,6,130.4263,88.52,5.3022 |
| [O-]Cl=O.[Na+],-0.259,,191.84022,89.95,0,2,0,0.0,46.12,-5.374 |
| B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O,1.93,0.17,19.4842494,384.2,4,6,9,105.0095,124.44,0.3606 |
| C#CC1=CC(=CC=C1)NC2=NC=NC3=CC4=C(C=C32)OCCOCCOCCO4,,,9.032265,391.15,1,7,2,109.8257,74.73,3.1591 |
| C#CCN1C(=O)COC2=CC(=C(C=C21)N3C(=O)C4=C(C3=O)CCCC4)F,2.55,0.02807,21.2092848,354.1,0,4,2,91.068,66.92,1.9281 |
| C(=C(Cl)Cl)(Cl)Cl,3.4,0.2463,0.13942764,163.88,0,0,0,30.438,0.0,3.0682 |
| C(=C(Cl)Cl)Cl,2.51,0.295,27.936414,129.91,0,0,0,25.642,0.0,2.5017 |
| C(C(=O)O)OC1=NC(=C(C(=C1Cl)N)Cl)F,1.68,0.09194,4.5568413,253.97,2,4,3,51.7582,85.44,1.5731 |
| 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,5.02,0.001515,30.353499,498.95,1,2,7,53.7912,60.16,4.2418 |
| C(C(CBr)Br)OP(=O)(OCC(CBr)Br)OCC(CBr)Br,4.29,0.00703,450.3411,691.58,0,4,12,104.9895,44.76,5.6195 |
| C(C(CCl)OP(=O)(OC(CCl)CCl)OC(CCl)CCl)Cl,3.65,0.01078,12.9555756,427.88,0,4,12,86.5455,44.76,4.6829 |
| C(C(F)(Cl)Cl)(F)(F)Cl,3.16,0.3622,0.64218132,185.9,0,0,1,26.345,0.0,2.9189 |
| C(C(F)(F)F)(C(F)(F)F)F,1.85,0.4582,12.8436264,170.0,0,0,0,17.006,0.0,2.4491 |
| C(C(F)(F)F)(Cl)Cl,2.18,0.5388,130.980564,151.94,0,0,0,21.549,0.0,2.3524 |
| C(C(F)(F)F)F,0.83,0.8572,0.2569743,102.01,0,0,0,12.03,0.0,1.5182 |
| C(CCC(=O)NN)CC(=O)NN,-0.29,0.9601,1.53115974,174.11,4,4,5,43.1282,110.24,-1.4734 |
| C(CCl)Cl,1.48,0.6167,54.295362,97.97,0,0,1,21.44,0.0,1.464 |
| C(CCl)OP(=O)(OCCCl)OCCCl,1.44,0.44,5.190372,283.95,0,4,9,57.6225,44.76,2.8607 |
| C(Cl)(Cl)(Cl)Cl,2.83,0.6105,10.8921483,151.88,0,0,0,26.143,0.0,2.5529 |
| C(Cl)(Cl)Cl,1.97,0.5672,118.233621,117.91,0,0,0,21.347,0.0,1.9864 |
| C(CNCCN)N,-0.83,0.9678,5.0962329,103.11,3,3,4,30.9785,64.07,-1.5066 |
| C(F)(F)(Cl)Cl,2.16,0.773,0.64218132,119.93,0,0,0,16.653,0.0,2.0143 |
| C(F)(F)(F)Br,1.86,0.838,12.8436264,147.91,0,0,0,14.982,0.0,1.9011 |
| C/C(=C\C(=O)N(C)C)/OP(=O)(OC)OC,0.0,0.8457,4.8010941,237.08,0,5,5,55.1605,65.07,1.3959 |
| C/C(=C\C(=O)NC)/OP(=O)(OC)OC,-0.2,0.898,3.791007,223.06,1,5,5,50.5332,73.86,1.0537 |
| C/C(=N\OC(=O)N(SN(C(=O)O/N=C(/SC)\C)C)C)/SC,1.7,,2134.6677,354.05,0,9,4,89.327,83.8,3.0792 |
| C[As](=O)(C)O,0.74,0.9058,0.50275368,137.97,1,1,0,20.3873,37.3,0.111 |
| C[C@@]1(C(=O)N(C(=N1)SC)NC2=CC=CC=C2)C3=CC=CC=C3,2.75,0.02436,45.135882,311.11,1,4,3,91.6547,44.7,3.4901 |
| C[C@@]12CCN([C@@H]1N(C3=C2C=C(C=C3)OC(=O)NC)C)C,1.37,0.64,4.172652,275.16,1,4,1,78.3157,44.81,1.7739 |
| 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,2.77,0.008,9.464796,455.17,1,3,6,117.7938,49.77,5.9521 |
| C[C@@H](C1=CC=CC=C1F)SC2=NC3=C(C(=N2)N[C@H](CC(C)C)CO)SC(=N3)N,,,78.61887,421.14,3,8,8,114.2459,96.95,4.4798 |
| C[C@@H](C1=NC=C(C=C1)F)NC2=NC(=CN=C2C#N)NC3=NNC(=C3)C4CC4,,,20.201742,364.16,3,7,6,96.8251,115.2,3.39958 |
| C[C@@H](CN[C@@H]1COC2=CC=CC=C2SC1)CSC3=CC=CC=C3OC,,,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,4.88,0.015,58.5189,382.14,2,2,4,108.2655,56.33,4.878 |
| 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,,1.78101,541.11,1,5,7,135.3596,100.98,5.0797 |
| C[C@@H](Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,4.3,0.06,30.5316,473.15,1,6,5,126.9812,75.02,4.297 |
| C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,3.78,0.19,10.1772,457.18,1,6,5,121.9292,75.02,3.7827 |
| C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.68,0.12,27.9873,457.19,1,7,5,120.9072,79.18,2.6842 |
| C[C@@H](Nc1cc(F)cc(F)c1)c1cc(C(=O)N2CCN(C)CC2)cn2c(=O)cc(N3CCOCC3)nc12,2.37,,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,,15.2658,499.2,1,8,5,129.6122,88.41,2.4548 |
| C[C@@H](Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,3.75,,17.8101,458.17,0,6,5,118.9345,72.22,3.7496 |
| C[C@@H](Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N1CCOCC1,3.85,0.78,83.9619,515.17,1,10,7,141.2587,107.29,3.854 |
| C[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O,4.15,0.027,1.01772,551.09,1,5,2,118.2973,89.54,4.1516 |
| C[C@@H]1CC(=O)C=C2[C@]1(C[C@@H](CC2)C(=C)C)C,3.84,8.72e-08,437.6196,218.17,0,1,1,67.133,17.07,3.9042 |
| 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,3.09,0.08,127.520316,913.56,3,13,6,245.1374,195.43,6.1806 |
| C[C@@H]1Cc2cc(O)ccc2[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC(C)(C)F,4.85,0.023,198.4554,419.17,2,3,5,108.0366,60.77,4.8523 |
| C[C@@H]1Cc2cc(O)ccc2[C@@H](c2ccc(/C=C/C(=O)O)cc2)N1c1ccc(OC(F)(F)F)cc1,5.93,0.009,22.8987,469.15,2,4,5,121.8316,70.0,5.9292 |
| 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,,,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,,,27.274896,571.39,3,4,6,158.7741,93.78,4.2324 |
| C[C@@H]1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN(C)c4cc(F)cc(F)c4)c3o2)CCO1,3.63,,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,,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,,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,,10.1772,523.21,0,8,4,139.7785,84.69,3.0286 |
| 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,2.9,0.28,18.853263,462.27,1,6,4,130.0077,94.26,2.8976 |
| C[C@@H]1CN(CCN1C(=O)[C@@H]2CCCC[C@H]2C(=O)NC3(CC3)C#N)C4=CC5=C(C=C4)C(=NO5)C,3.15,0.2,76.83786,449.24,1,6,4,123.3027,102.47,3.1521 |
| C[C@@H]1CNC2=C(C(=O)N1)SC3=C2C4=C(C=C3)N=C(C=C4)C5=CN=C(C=C5)C,,,17.606556,374.12,2,5,1,110.5119,66.91,4.36372 |
| C[C@@H]1COCCN1c1cc(C2([S@](C)(=N)=O)CC2)nc(-c2cc[nH]c3nccc2-3)n1,2.86,0.26,5.0886,412.17,2,7,4,111.5608,107.85,2.86227 |
| C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O,1.24,,89.0505,868.48,8,16,7,212.7774,235.68,1.2417 |
| C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCC2)C2CC2)C1=O,5.35,,43.2531,578.14,1,4,9,146.6976,94.99,5.3457 |
| C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)N2CCCC2)C2CC2)C1=O,5.74,,35.6202,592.16,1,4,9,151.3146,94.99,5.7358 |
| C[C@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(C)(=O)=O)C2CC2)C1=O,5.35,,15.52023,537.11,1,4,8,136.4316,91.75,5.3548 |
| C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C)O,1.62,0.25,14.8612563,360.19,3,5,2,95.0484,94.83,1.5576 |
| C[C@]12C=CC3=C4CCC(=O)C=C4CC[C@H]3[C@@H]1CC[C@@H]2O,2.95,0.0999,95.15682,270.16,1,2,0,78.0518,37.3,3.3293 |
| C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC=C4C5=CN=CC=C5)C)O,6.61,,139.809285,349.24,1,2,1,105.3068,33.12,5.3986 |
| C[C@]12CC[C@@H](CC1=CCC3C2CC[C@]4(C3CC=C4N5C=NC6=CC=CC=C65)C)O,,,88.210881,388.25,1,3,1,117.0988,38.05,5.8108 |
| C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC[C@@H]4[C@@]3(C=CC(=O)N4)C,3.03,0.095,11.44935,372.28,2,2,1,106.8424,58.2,3.8145 |
| C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)[C@@H](CC4=C3C=CC(=C4)O)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F,9.97,0.00264,6.10632,606.32,2,3,14,152.652,57.53,8.6826 |
| C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=O,3.53,0.0583,24.781482,268.15,1,2,0,77.7068,37.3,3.7375 |
| C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C,3.55,0.0313,179.88201,290.22,1,2,0,82.7408,37.3,3.9591 |
| C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]45CCC(=O)O5)C,2.68,,16.817823,340.2,0,3,0,94.673,43.37,4.3701 |
| C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O,1.94,0.137,30.78603,346.21,2,4,2,93.6826,74.6,2.6667 |
| C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C,1.47,,44.219934,360.19,2,5,2,94.1426,91.67,1.9898 |
| C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C,3.36,0.0329,32.31261,302.22,1,2,0,87.3338,37.3,4.2693 |
| C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C,2.75,0.1744,65.948256,286.19,0,2,0,81.717,34.14,4.0874 |
| C[C@H]([C@@H](C(=O)NO)NC(=O)C1=CC=C(C=C1)C#CC2=CC=C(C=C2)CN3CCOCC3)O,,,38.520702,437.2,4,6,6,117.8242,111.13,0.9032 |
| C[C@H](C(=O)N1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)C4=CN=C5N4C=CC=C5)Cl)OC)O,,,32.032737,507.18,2,9,6,137.9785,108.12,3.2263 |
| C[C@H](C(=O)OCC#C)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)Cl)F,3.9,0.0148,2569.743,349.05,0,5,6,85.603,57.65,3.6101 |
| 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,,,13.052259,650.14,0,7,7,156.7568,102.23,5.5491 |
| 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,,,55.72017,492.3,5,5,10,139.3498,101.82,3.7662 |
| C[C@H](CF)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1,4.43,0.026,254.43,383.19,2,3,6,108.0726,60.77,4.4316 |
| C[C@H](CF)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2C[C@H]1C,4.71,0.009,432.531,419.17,2,3,6,107.9886,60.77,4.7098 |
| C[C@H](CF)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C,5.1,0.002,99.2277,433.19,2,3,6,112.6056,60.77,5.0999 |
| C[C@H](CF)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C,4.82,0.01,35.6202,397.21,2,3,6,112.6896,60.77,4.8217 |
| C[C@H](CO)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(/C=C/C(=O)O)cc1,4.23,0.046,66.1518,404.21,3,3,6,119.3753,76.56,4.2301 |
| C[C@H](CO)NC1=NC(=NC2=C1C=NN2)SCC3=C(C(=CC=C3)F)F,,,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,2.08,0.012,59.078646,379.09,3,7,6,94.0432,103.79,2.0763 |
| C[C@H](CO)NC1=NC(=NC2=C1SC(=N2)N)SCC3=C(C(=CC=C3)F)F,3.03,0.026,19.311237,383.07,3,8,6,95.7119,96.95,3.0317 |
| C[C@H](CO)NC1=NC(=NC2=C1SC(=N2)N)SCC3=CC=CC=C3F,,,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,3.26,0.0008,50.657013,400.02,3,7,6,99.1772,90.9,3.2571 |
| C[C@H](CO)NC1=NC(=NC2=C1SC(=O)N2)SCC3=CC=CC=C3,2.46,0.0027,49.486635,348.07,3,7,6,94.2092,90.9,2.4646 |
| C[C@H](CO)NC1=NC(=NC2=C1SC(=O)N2)SCC3=CC=CC=C3F,2.6,0.0016,76.634316,366.06,3,7,6,94.1672,90.9,2.6037 |
| C[C@H](CO)NC1=NC(=NC2=C1SC(=O)N2)SCC3=CC=CO3,2.06,0.018,69.45939,338.05,3,8,6,86.4752,104.04,2.0576 |
| C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(Cl)c2F)n1,2.72,,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)n1,2.2,0.01,7.88733,445.11,3,7,9,106.854,107.45,2.2022 |
| C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCCC2)nc(SCc2cccc(F)c2F)n1,2.59,0.006,30.5316,459.12,3,7,9,111.471,107.45,2.5923 |
| C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCCCC2)nc(SCc2cccc(F)c2F)n1,2.98,0.014,76.329,473.14,3,7,9,116.088,107.45,2.9824 |
| C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(Cl)c2F)n1,2.34,0.015,20.3544,491.09,3,8,9,118.108,116.68,2.343 |
| C[C@H](CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(F)c2F)n1,1.83,0.03,11.70378,475.12,3,8,9,113.056,116.68,1.8287 |
| C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(O)sc12,2.74,0.00295,38.1645,384.05,3,8,6,92.9643,91.16,3.1551 |
| C[C@H](CS)C(=O)N1CCC[C@H]1C(=O)O,0.34,0.73,145.304973,217.08,2,3,3,55.3878,57.61,0.6279 |
| C[C@H](Nc1c(C(=N)O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1,3.35,0.13,7.12404,478.27,3,8,10,137.5202,116.48,4.13267 |
| C[C@H]1[C@@H](SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl,2.9,,280.89072,352.1,1,3,2,93.8857,49.41,4.9807 |
| C[C@H]1C(=O)N=S(=O)(N1)C2=CC=CC(=C2)C3=CC=C(C=C3)C,,,49.61385,300.09,1,2,2,83.0561,58.53,2.92222 |
| C[C@H]1C[C@@H](C(=O)[C@@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C,0.55,0.629,4.427082,281.16,2,4,3,72.5565,83.47,1.0415 |
| C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](CC[C@@]6([C@H]5CC4=C(C3)C)C)NS(=O)(=O)C)C)NC1,5.47,,8.4648861,504.34,2,4,2,140.4272,67.43,5.0288 |
| C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5CC4=C3C)C)O)C)NC1,5.25,0.0741,74.80242,411.31,2,3,0,120.0255,41.49,5.0019 |
| C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)CO)O,1.72,0.23,13.8715236,374.21,3,5,2,99.5954,94.83,1.8036 |
| C[C@H]1CCCC(=O)CCC/C=C/C2=C(C(=CC(=C2)O)O)C(=O)O1,3.75,,531.7587,318.15,2,5,0,86.3921,83.83,3.5796 |
| C[C@H]1CN(CCN1C(=O)CC2=CC=C(C=C2)Cl)CC3=C(C=CC(=C3)Cl)CC(=O)O,,,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,,,11.95821,464.13,1,4,7,120.7858,70.08,4.1207 |
| C[C@H]1CN(CCN1S(=O)(=O)CC2=CC=CC=C2)CC3=C(C=CC(=C3)Cl)CC(=O)O,,,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)c1,3.81,0.089,3.05316,500.16,1,7,4,119.5663,97.03,4.2232 |
| 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,1.36,0.002,16.0138242,405.11,2,6,3,95.2665,100.87,0.9627 |
| C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2ccc(NC(O)=NC3CC3)cc2)n1,2.93,,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,,96.17454,471.19,2,7,6,127.5593,117.01,2.8907 |
| C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3ccc4ncnc(O)c4c3)nc2n1,2.38,,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,,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,,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,,,25.443,492.25,2,9,6,137.442,112.94,1.8641 |
| C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F,3.7,0.02893,17.7057837,315.1,0,3,4,83.708,30.71,1.9885 |
| C=CC(=O)NC1=CC=C(C=C1)F,1.46,,7.6329,165.06,1,1,2,45.2267,29.1,1.9502 |
| C=CC(=O)NC1=CC=CC=C1,1.44,,78.61887,147.07,1,1,2,45.2687,29.1,1.8111 |
| C=CC(O)=Nc1cc(N=c2nc(-c3cn(C)c4ccccc34)c(C#N)c[nH]2)c(OC)cc1N(C)CCN(C)C,4.38,0.089,25.443,524.26,2,8,9,155.1775,118.06,4.45288 |
| C=CC(O)=Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.82,0.075,14.24808,513.29,2,8,10,156.7035,91.04,5.46772 |
| C=CC(O)=Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,5.16,0.023,25.443,533.23,2,8,10,156.9765,91.04,5.8127 |
| C=CC(O)=Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.32,0.032,35.6202,520.21,2,9,10,149.2495,103.41,4.9687 |
| C=CC(O)=Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1,4.07,0.025,13.23036,518.19,2,9,8,147.1135,103.41,4.7211 |
| C=CC(O)=Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.51,1.2645,8.65062,499.27,2,8,10,151.9665,91.04,5.1593 |
| C=CC1=CC=CC=C1,2.95,0.1801,109.379457,104.06,0,0,1,36.533,0.0,2.3296 |
| C=CCC1=CC2=C(C=C1)OCO2,2.06,0.01789,35.925516,162.07,0,2,2,46.466,18.46,2.1438 |
| C=CCOC(=O)C1=CC=CC=C1C(=O)OCC=C,3.23,0.9621,20.9039688,246.09,0,4,6,67.401,52.6,2.3722 |
| C=CCOC1=C(C=CC(=C1)C2=CC=CC3=C2OC(=CC3=O)N4CCOCC4)NC(=O)CN5CCOCC5,,,211.634874,505.22,1,8,8,142.5327,93.48,3.1321 |
| C=CCOC1=NC(=NC(=N1)OCC=C)OCC=C,2.22,,23.585661,249.11,0,6,9,66.903,66.36,1.566 |
| C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)[N+](=O)[O-],4.64,,2083.7817,292.84,0,2,1,58.1464,43.14,4.8618 |
| C1(=C(C(=NC(=C1Cl)Cl)Cl)Cl)Cl,3.53,4.42e-08,921.0366,248.85,0,1,0,49.287,12.89,4.3486 |
| C1[C@@H]([C@H](C(=O)O1)CC2=CC(=CC=C2)O)CC3=CC(=CC=C3)O,2.81,0.0121,353.6577,298.12,2,4,4,81.5606,66.76,2.6722 |
| C1[C@H]([C@H](CN1C(=O)[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)C3=CC4=C(N3)C=CC(=C4)Cl)O)O)O,0.42,0.0234,5.317587,457.14,5,5,6,119.3093,125.89,1.0873 |
| C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O,1.99,0.15,343.4805,458.08,8,11,3,108.9209,197.37,2.2332 |
| C1=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl,5.17,,41.72652,247.85,0,0,0,51.492,0.0,4.9536 |
| C1=C(C(=CC(=C1Cl)Cl)Cl)C2=CC(=C(C=C2Cl)Cl)Cl,6.56,,6.9205e-06,357.84,0,0,1,81.938,0.0,7.274 |
| C1=C(C(=CC(=C1Cl)Cl)Cl)Cl,4.62,0.000993,22.4967006,213.89,0,0,0,46.482,0.0,4.3002 |
| C1=C(C=C(C(=C1Br)O)Br)C#N,2.63,0.5001,20.0134638,274.86,1,2,0,48.2218,44.02,2.78888 |
| C1=C(C=C(C(=C1Cl)C2=C(C=C(C=C2Cl)Cl)Cl)Cl)Cl,7.28,,2.35093e-05,357.84,0,0,1,81.938,0.0,7.274 |
| C1=C(C=C(C(=C1Cl)N)Cl)[N+](=O)[O-],2.8,,11.2814262,205.96,1,3,1,47.5288,69.16,2.4838 |
| C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)C(F)(F)F)N)Cl)C(F)(F)F,4.0,0.0461,3.4780581,435.94,1,5,2,80.1768,84.7,4.27918 |
| C1=C(C=C(C(=C1Cl)O)Cl)Cl,3.69,0.01512,47.731068,195.92,1,1,0,43.1368,20.23,3.3524 |
| C1=C(C=C(C=C1Cl)Cl)C2=CC(=CC(=C2)Cl)Cl,6.72,,8.47252e-05,289.92,0,0,1,71.918,0.0,5.9672 |
| C1=C(C=C(C=C1Cl)Cl)N,2.9,0.0522,219.06423,160.98,1,1,0,40.8744,26.02,2.5756 |
| 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,4.01,0.004357,62.996868,463.95,1,6,4,87.2945,111.2,5.986 |
| C1=CC(=C(C(=C1)Cl)C#N)Cl,2.74,0.06222,17.9016948,170.96,0,1,0,41.177,23.79,2.86508 |
| C1=CC(=C(C(=C1)Cl)Cl)C2=C(N=C(N=N2)N)N,2.57,0.45,3.56202,255.01,2,5,1,64.1078,90.71,2.0098 |
| C1=CC(=C(C(=C1)Cl)Cl)Cl,4.08,0.01567,17.7693912,179.93,0,0,0,41.472,0.0,3.6468 |
| 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,,7.3097739,492.01,2,4,6,91.9059,76.66,5.3837 |
| C1=CC(=C(C(=C1C(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O,1.16,1.93e-08,71.49483,278.04,6,7,2,66.3053,138.45,1.1512 |
| C1=CC(=C(C(=C1Cl)C2=C(C=CC(=C2Cl)Cl)Cl)Cl)Cl,7.12,,0.000686961,357.84,0,0,1,81.938,0.0,7.274 |
| C1=CC(=C(C(=C1Cl)Cl)Cl)Cl,4.58,,82.43532,213.89,0,0,0,46.482,0.0,4.3002 |
| C1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl,3.12,1.21e-07,984.6441,190.95,0,2,1,43.1164,43.14,2.9016 |
| C1=CC(=C(C=C1[N+](=O)[O-])Cl)NC(=O)C2=C(C=CC(=C2)Cl)O,3.75,,30.5316,325.99,2,4,3,79.1764,92.47,3.8595 |
| C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O,4.44,0.0016,7.7270391,250.04,2,2,2,60.4181,57.53,3.0356 |
| C1=CC(=C(C=C1C2=C(SC(=N2)N)C3=CC=NC=C3)Cl)Cl,2.29,,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,,0.000173776,289.92,0,0,1,71.918,0.0,5.9672 |
| C1=CC(=C(C=C1Cl)C2=C(NN=C2)N)OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=CSC=N4)F,5.15,0.0007575,14.298966,498.97,3,7,6,117.8526,122.99,5.1544 |
| C1=CC(=C(C=C1Cl)CC2=C(C=CC(=C2)Cl)O)O,4.26,0.0045,33.58476,268.01,2,2,2,69.0396,40.46,3.9954 |
| C1=CC(=C(C=C1Cl)N)N,1.28,0.373,80.39988,142.03,2,2,0,40.2768,52.04,1.5044 |
| C1=CC(=C(C=C1Cl)O)OC2=C(C=C(C=C2)Cl)Cl,4.76,0.00428,70.73154,287.95,1,2,2,69.6528,29.46,5.1447 |
| C1=CC(=C(C=C1F)F)C(CN2C=NC=N2)(CN3C=NC=N3)O,0.5,0.7109,4.6611576,306.1,1,7,5,70.2988,81.65,0.7358 |
| C1=CC(=C(C=C1I)F)NC2=C(C=CC(=C2F)F)C(=O)NOC[C@@H](CO)O,3.0,,9.5258592,482.0,4,5,7,95.2685,90.82,2.4667 |
| C1=CC(=C(C=C1O)O)C(=O)C2=C(C=C(C=C2)O)O,2.6,0.0354,48.85056,246.05,4,5,2,62.9757,97.99,1.74 |
| C1=CC(=C2C(=C1)OC(O2)(F)F)C3=CNC=C3C#N,4.12,0.003583,94.266315,248.04,1,3,1,57.1467,58.04,2.87488 |
| C1=CC(=CC(=C1)Br)COC2=CC=C(C=C2)CCC(=O)O,,,327.756726,334.02,1,2,6,80.8728,46.53,4.0453 |
| C1=CC(=CC(=C1)C2=CC(=CC=C2)C(=O)O)C#N,,,20.685159,223.06,1,2,2,63.5523,61.09,2.92348 |
| C1=CC(=CC(=C1)Cl)Cl,3.53,,508.86,145.97,0,0,0,36.462,0.0,2.9934 |
| C1=CC(=CC(=C1)CNCCC2=C(C=CC=C2Cl)Cl)CCNC[C@@H](C3=C4C(=C(C=C3)O)NC(=O)S4)O,,,13.154031,531.12,5,6,11,143.9587,97.38,4.8 |
| C1=CC(=CC(=C1)N(CC2=CN=CC=C2)C3=CC(=C(C=C3)OC(F)F)OC(F)F)C(=O)O,5.01,0.0142,19.565667,436.1,1,5,9,103.1873,71.89,5.3209 |
| C1=CC(=CC(=C1)O)O,0.8,0.7448,36.841464,110.04,2,2,0,29.7716,40.46,1.0978 |
| C1=CC(=CC=C1/C=C/C(=O)CC(=O)/C=C/C2=CC=C(C=C2)O)O,3.24,3.08e-08,284.9616,308.1,2,4,6,88.9126,74.6,3.3527 |
| C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O,3.3,5.86e-08,160.03647,228.08,3,3,2,66.8064,60.69,2.9738 |
| C1=CC(=CC=C1[C@H]([C@@H](CO)NC(=O)C(Cl)Cl)O)[N+](=O)[O-],1.14,0.34,1.8395289,322.01,3,5,6,72.5667,112.7,0.909 |
| C1=CC(=CC=C1[N+](=O)[O-])Cl,2.39,,1017.72,156.99,0,2,1,38.1064,43.14,2.2482 |
| C1=CC(=CC=C1C#N)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)C4=C5C(=NC=C4)N=CN5,,,172.020123,430.15,3,4,4,128.5591,106.49,5.80758 |
| C1=CC(=CC=C1C(=C(Cl)Cl)C2=CC=C(C=C2)Cl)Cl,6.73,1.62e-06,506.3157,315.94,0,0,2,80.632,0.0,6.1879 |
| C1=CC(=CC=C1C(=O)C2=C(C=C(C=C2)O)O)O,2.71,0.0196,53.68473,230.06,3,4,2,61.3109,77.76,2.0344 |
| C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl,5.02,1.57e-08,70.73154,367.91,1,1,2,86.1928,20.23,5.5995 |
| C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,6.91,3.6e-08,31.80375,351.91,0,0,2,85.037,0.0,6.4955 |
| C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O,4.02,0.00685,318.0375,336.06,2,2,2,69.1036,40.46,4.5085 |
| C1=CC(=CC=C1C(C2=CC=C(C=C2)O)C(Cl)(Cl)Cl)O,4.62,,347.29695,315.98,2,2,2,78.3466,40.46,4.5999 |
| C1=CC(=CC=C1C(F)(F)F)NS(=O)(=O)C2=CC3=C(C=C2)SC(=N3)CO,,,39.411207,388.02,2,5,4,87.7953,79.29,3.6082 |
| C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)C(=O)O)C(F)(F)F)C(F)(F)F,,,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,,,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-05,351.1134,270.05,3,5,1,72.9144,90.9,2.5768 |
| C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O,3.24,0.0553,39.18222,254.06,2,4,1,71.2496,70.67,2.8712 |
| C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O,2.96,0.02426,47.552967,270.05,3,5,1,72.9144,90.9,2.5768 |
| C1=CC(=CC=C1CC2=CC=C(C=C2)O)O,2.91,,64.87965,200.08,2,2,2,59.0196,40.46,2.6886 |
| C1=CC(=CC=C1Cl)Cl,3.44,0.02291,330.759,145.97,0,0,0,36.462,0.0,2.9934 |
| C1=CC(=CC=C1COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl)Cl.[N+](=O)(O)[O-],4.2,0.00553,15.316686,443.02,1,5,6,106.4519,90.42,5.4537 |
| C1=CC(=CC=C1N)[N+](=O)[O-],1.39,1.82e-06,60.04548,138.04,1,3,1,37.5088,69.16,1.177 |
| C1=CC(=CC=C1N/N=C\2/C3=C(C=CC2=O)C=C(C=C3)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+],1.97,1.38e-07,48.08727,451.97,1,9,4,93.0111,155.86,-5.0851 |
| C1=CC(=CC=C1OC2=CC=C(C=C2)Br)Br,5.72,,31.54932,325.89,0,1,2,68.358,9.23,5.0039 |
| C1=CC(=CC=C1S(=O)(=O)NC2=CC3=C(C=C2)SC(=N3)CO)Br,,,62.462565,397.94,2,5,4,90.4933,79.29,3.3519 |
| C1=CC(=CC2=C1C=CC(=O)O2)O,1.58,,125.94285,162.03,1,3,0,44.1488,50.44,1.4986 |
| C1=CC(=N)C=CC1=C(C2=CC=C(C=C2)N)C3=CC=C(C=C3)N.Cl,-0.21,0.235,8.218089,323.12,3,3,2,100.9855,75.89,4.22047 |
| C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl,3.41,5.81e-08,605.5434,228.9,0,1,0,48.484,12.89,3.5617 |
| C1=CC(C2C1C3(C(=C(C2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,6.1,0.04333,11.6376282,369.82,0,0,0,76.098,0.0,5.2415 |
| C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-],1.69,0.06949,61.57206,168.02,0,4,2,39.7508,86.28,1.503 |
| C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)(C3=CN=CN=C3)O)Cl,3.59,0.03671,9.6378084,330.03,1,3,3,87.0368,46.01,4.0676 |
| C1=CC=C(C(=C1)C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl,6.92,1.59e-08,38.92779,351.91,0,0,2,85.037,0.0,6.4955 |
| C1=CC=C(C(=C1)C(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O)C(=O)O,2.61,0.00918,4.706955,320.1,3,3,4,90.5599,77.76,3.9762 |
| C1=CC=C(C(=C1)C2=CC=C(C=C2)Cl)NC(=O)C3=C(N=CC=C3)Cl,2.96,0.03201,43.965504,342.03,1,2,3,94.0882,41.99,5.3077 |
| C1=CC=C(C(=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O)Cl,2.39,0.09,1.88252757,320.01,2,3,1,83.1795,61.69,3.1013 |
| C1=CC=C(C(=C1)CC(=O)O)NC2=C(C=C(C=C2Cl)O)Cl,3.71,0.017,0.01679238,311.01,3,3,4,79.1913,69.56,4.0697 |
| C1=CC=C(C(=C1)CC2=CC=C(C=C2)O)O,3.15,0.0426,144.51624,200.08,2,2,2,59.0196,40.46,2.6886 |
| C1=CC=C(C(=C1)CC2=CC=CC=C2O)O,3.4,0.041,212.44905,200.08,2,2,2,59.0196,40.46,2.6886 |
| C1=CC=C(C(=C1)N)NC(=O)C2=CC=C(C=C2)CNC(=O)OCC3=CN=CC=C3,2.03,,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,,19.08225,396.17,3,6,6,117.8393,105.82,3.9852 |
| C1=CC=C(C(=C1)NC2=NC(=NC(=N2)Cl)Cl)Cl,3.88,,57.24675,273.96,1,4,2,64.5817,50.7,3.5754 |
| C1=CC=C(C(=C1)O)O,0.88,0.0268,107.62389,110.04,2,2,0,29.7716,40.46,1.0978 |
| 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,,7.6329,435.22,6,6,12,125.6605,113.85,2.9717 |
| C1=CC=C(C=C1)[N+](=O)[O-],1.85,0.3844,20.7818424,123.03,0,2,1,33.0964,43.14,1.5948 |
| C1=CC=C(C=C1)[Sn](C2=CC=CC=C2)C3=CC=CC=C3.O,5.13,,19.7157807,369.03,0,0,3,87.5958,31.5,1.3781 |
| C1=CC=C(C=C1)C(=O)C2=C(C(=C(C=C2)O)O)O,2.83,0.0185,239.41863,230.06,3,4,2,61.3109,77.76,2.0344 |
| C1=CC=C(C=C1)C(=O)C2=C(C=C(C=C2)O)O,2.6,0.0113,99.99099,214.06,2,3,2,59.6461,57.53,2.3288 |
| 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-05,3.7960956,675.05,2,12,8,158.9228,209.68,-1.1831 |
| C1=CC=C(C=C1)C(=O)NC2=NC3=CC=CC=C3S2,3.45,,197.488566,254.05,1,3,2,74.0152,41.99,3.5486 |
| C1=CC=C(C=C1)C(=O)OCCOCCOC(=O)C2=CC=CC=C2,2.72,,2144.8449,314.12,0,5,8,84.268,61.83,2.717 |
| C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3Cl)N4C=CN=C4,4.8,0.00953,196.16553,344.11,0,2,4,101.843,17.82,5.3767 |
| C1=CC=C(C=C1)C(CCC2=CC=C(C=C2)Cl)(CN3C=NC=N3)C#N,3.23,0.0188,55.21131,336.11,0,4,6,93.528,54.5,4.02588 |
| C1=CC=C(C=C1)C[N+]2=CC=CC3=CC=CC=C32.[Cl-],3.16,0.599,18.598833,255.08,0,0,2,69.687,3.88,0.1796 |
| C1=CC=C(C=C1)C=CC=C2C(=O)NC(=O)S2,,,26.638821,231.04,1,3,2,64.6887,46.17,2.5667 |
| C1=CC=C(C=C1)C2=C(C(=NC(=N2)Cl)C3=CC=CC=C3)N,,,118.996911,281.07,1,3,2,82.3264,51.8,4.0462 |
| C1=CC=C(C=C1)C2=C(C=C(C=C2)Cl)COC3=CC=C(C=C3)CCC(=O)O,,,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-08,125.17956,204.03,1,1,1,58.5528,20.23,3.7126 |
| C1=CC=C(C=C1)C2=C(OC(=N2)CCC(=O)O)C3=CC=CC=C3,4.19,0.00039,11.8895139,293.11,1,3,5,83.3318,63.33,4.0258 |
| C1=CC=C(C=C1)C2=CC(=O)C3=C(C=C(C=C3O2)O)O,3.52,0.00263,519.0372,254.06,2,4,1,71.2496,70.67,2.8712 |
| C1=CC=C(C=C1)C2=CC=CC=C2,4.01,0.01557,36.078174,154.08,0,0,1,51.878,0.0,3.3536 |
| C1=CC=C(C=C1)C2=NC(=NC(=N2)N)N,1.36,0.343,3.002274,187.09,2,5,1,54.0878,90.71,0.703 |
| C1=CC=C(C=C1)C2=NC(C(=O)NC3=C2C=C(C=C3)Cl)O,2.24,0.04,8.3224053,286.05,2,3,1,78.1695,61.69,2.4479 |
| C1=CC=C(C=C1)CC2=C(C=CC(=C2)Cl)O,3.6,3.25e-06,11.525679,218.05,1,1,2,62.3648,20.23,3.6364 |
| C1=CC=C(C=C1)CCCCCCC(=O)N[C@@H](CCC(=O)O)CC2=CC=C(C=C2)OCC3=CC=CC=C3,,,44.219934,487.27,2,3,16,142.9515,75.63,6.3509 |
| C1=CC=C(C=C1)CCOC(=O)CC2=CC=CC=C2,3.6,,146.246364,240.12,0,2,5,71.251,26.3,3.015 |
| C1=CC=C(C=C1)CCOCCCS(=O)(=O)CCNCCC2=C3C(=C(C=C2)O)NC(=O)S3,1.78,,108.13275,464.14,3,7,13,124.92,108.49,2.4915 |
| C1=CC=C(C=C1)Cl,2.86,0.202,2236.69413,112.01,0,0,0,31.452,0.0,2.34 |
| C1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)O,3.56,0.00674,1610.5419,228.08,1,3,3,63.6683,46.53,2.7492 |
| C1=CC=C(C=C1)COC(=O)C2=CC=CC=C2O,3.11,3.35e-08,2139.7563,228.08,1,3,3,63.6683,46.53,2.7492 |
| C1=CC=C(C=C1)N(C2=CC=CC=C2)N=O,3.13,0.04368,21.0871584,198.08,0,2,3,60.818,32.67,3.5061 |
| C1=CC=C(C=C1)N=NC2=CC=C(C=C2)N,3.41,0.0171,39.94551,197.1,1,3,2,61.4724,50.74,3.6842 |
| C1=CC=C(C=C1)N=NC2=CC=CC=C2,3.82,2.8e-06,187.51491,182.08,0,2,2,57.06,24.72,4.102 |
| C1=CC=C(C=C1)N2C(=O)C(=C(C=N2)N)Cl,1.17,0.4273,4.7603853,221.04,1,4,1,59.2564,60.91,1.4681 |
| C1=CC=C(C=C1)NC(=O)C2=CC=CC=C2I,2.86,0.07513,54.44802,322.98,1,1,2,73.5542,29.1,3.5435 |
| C1=CC=C(C=C1)NC(=O)CCCCCCC(=O)NO,3.35,0.29,37.40121,264.15,3,3,8,72.7029,78.43,2.4711 |
| C1=CC=C(C=C1)NC(=O)CCl,1.63,0.401,98.97327,169.03,1,1,2,45.7917,29.1,1.8639 |
| C1=CC=C(C=C1)NC(=O)NC2=CC(=NC=C2)Cl,3.2,0.02755,68.365341,247.05,2,2,2,68.3304,54.02,3.379 |
| C1=CC=C(C=C1)NC(=O)NC2=CN=NS2,1.77,0.02837,12.517956,220.04,2,4,2,58.9924,66.91,2.1821 |
| C1=CC=C(C=C1)NC2=C(C=C(C=C2)S(=O)(=O)NC3=CC=CC=C3)[N+](=O)[O-],4.6,,277.58313,369.08,2,5,6,100.0716,101.34,4.1392 |
| C1=CC=C(C=C1)NC2=CC=C(C=C2)N=O,3.04,0.123,2134.6677,198.08,1,3,3,61.6217,41.46,3.8281 |
| C1=CC=C(C=C1)NC2=CC=C(C=C2)O,2.82,0.0582,191.07693,185.08,2,2,2,57.8315,32.26,3.1358 |
| C1=CC=C(C=C1)NC2=CC=CC3=CC=CC=C32,4.2,0.006962,147.31497,219.1,1,1,2,73.6727,12.03,4.5834 |
| C1=CC=C(C=C1)NNC2=CC=CC=C2,2.94,1.97e-06,48.3417,184.1,2,2,3,60.1294,24.06,3.1256 |
| C1=CC=C(C=C1)NS(=O)(=O)C2=CC=CC(=C2)/C=C/C(=O)NO,2.0,0.06,1.78101,318.07,3,4,5,82.6557,95.5,2.006 |
| C1=CC=C(C=C1)OC(=O)C2=CC=C(C=C2)O,3.29,0.045,2200.8195,214.06,1,3,2,59.5073,46.53,2.6114 |
| C1=CC=C(C=C1)OCCO,1.16,0.2957,45.517527,138.07,1,2,3,39.0228,29.46,1.0577 |
| C1=CC=C(C=C1)OCCOC2=CC=CC=C2,3.81,,47.094993,214.1,0,2,5,63.874,18.46,3.1444 |
| C1=CC=C(C=C1)OP(=O)(OC2=CC=CC=C2)OC3=CC=CC=C3,4.59,0.002852,67.271292,326.07,0,4,6,88.8165,44.76,5.3315 |
| 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,,13.662891,481.04,1,3,5,89.4776,57.61,4.7564 |
| C1=CC=C2C(=C1)C(=NC3=CC=CC=C3S2)N,,,20.201742,226.06,1,3,0,67.3914,38.38,3.1882 |
| C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C=C(C=C3)N,3.31,0.0305,78.36444,223.06,1,3,0,64.1614,60.16,2.0442 |
| C1=CC=C2C(=C1)C(=O)NS2,0.8,,88.388982,151.01,1,2,0,42.4457,32.86,1.5896 |
| C1=CC=C2C(=C1)C(=O)OC2(C3=CC=C(C=C3)O)C4=CC=C(C=C4)O,2.89,0.03116,120.59982,318.09,2,4,2,87.9531,66.76,3.5601 |
| C1=CC=C2C(=C1)C=C(C3=CC=CC=C23)O,3.91,0.005435,53.379414,194.07,1,1,0,63.1188,20.23,3.6986 |
| C1=CC=C2C(=C1)C=C(N2CC3=CC(=C(C=C3)Cl)Cl)C4=NNN=N4,,,32.770584,343.04,1,4,3,90.6737,59.39,4.1765 |
| C1=CC=C2C(=C1)C=CC=C2CCOCCSCCCNC[C@@H](C3=C4C(=C(C=C3)O)NC(=O)S4)O,,,37.604754,498.16,4,7,13,142.353,94.58,4.454 |
| C1=CC=C2C(=C1)C=CC=N2,2.03,0.2036,98.20998,129.06,0,1,0,41.743,12.89,2.2348 |
| C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2C(=O)N,2.45,0.5141,6.0427125,236.09,1,1,0,73.5344,46.33,3.3872 |
| C1=CC=C2C(=C1)C=CC3=CC4=CC=CC=C4C=C32,5.6,0.01121,46.484361,228.09,0,0,0,78.96,0.0,5.1462 |
| C1=CC=C2C(=C1)C3=CC=CC=C3C2(C4=CC=C(C=C4)O)C5=CC=C(C=C5)O,3.67,1.24e-08,56.99232,350.13,2,2,2,107.0756,40.46,5.4609 |
| C1=CC=C2C(=C1)C3=CC=CC=C3O2,4.12,,21.11769,168.06,0,1,0,53.72,13.14,3.586 |
| C1=CC=C2C(=C1)C3=CC=CC4=C3C2=CC=C4,5.16,0.01409,20.5172352,202.08,0,0,0,68.378,0.0,4.4872 |
| C1=CC=C2C(=C1)N=C(C3=C(C=CC=C3S2)F)N,,,33.533874,244.05,1,3,0,67.3494,38.38,3.3273 |
| C1=CC=C2C(=C1)N=C(S2)SCSC#N,3.3,0.331,75.31128,237.97,0,5,3,63.548,36.68,3.56018 |
| C1=CC=C2C(=C1)N=CS2,2.01,,48.08727,135.01,0,2,0,39.62,12.89,2.2963 |
| C1=CC=C2C=C(C=CC2=C1)N,2.28,0.1099,47.06955,143.07,1,1,0,48.3604,26.02,2.422 |
| C1=CC=C2C=C(C=CC2=C1)OC(=O)C3=CC=CC=C3N,3.48,0.00653,2152.4778,263.09,1,3,2,79.7609,52.32,3.6412 |
| C1=CC=C2C=C3C=CC=CC3=CC2=C1,4.45,0.0252,33.915519,178.08,0,0,0,61.454,0.0,3.993 |
| C1=CC=C2C3=C4C(=CC=C3)C5=CC=CC=C5C4=CC2=C1,5.78,0.01059,14.1564852,252.09,0,0,0,85.884,0.0,5.6404 |
| C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3,6.13,0.3826,9.4469859,252.09,0,0,0,87.652,0.0,5.7372 |
| C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)N/N=C\3/C=CC(=O)C(=C3)C(=O)O,2.43,0.004,13.128588,398.07,3,7,6,102.411,137.82,1.8002 |
| C1=CC2=C(C(=C(C=C2Cl)Cl)O)N=C1,2.5,,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,,11.3424894,304.91,1,2,0,61.1348,33.12,3.1984 |
| C1=CC2=C(C=C1Cl)NC(=O)O2,1.41,,27.885528,168.99,1,2,0,41.8447,46.0,1.7745 |
| C1=CC2=C(C=C1F)C(=CN2)CCCCCN,,,188.608959,220.14,2,1,5,64.8661,41.81,2.9785 |
| C1=CC2=C(C=C1F)SC(=N2)N,1.28,,14.629725,168.02,1,3,0,43.9904,38.91,2.0176 |
| C1=CC2=C(C=C1O)OC(=O)C=C2C(F)(F)F,2.12,,109.125027,230.02,1,3,0,49.1508,50.44,2.5174 |
| C1=CC2=C(C=CN(C2=O)CCO)C(=C1)NC(=O)CC3=CC(=C(C=C3)Cl)C(F)(F)F,,,81.4176,424.08,2,4,5,104.0815,71.33,3.8472 |
| C1=CC2=C(N=C1)N=C(C=C2)CCCC(=O)NCC3=CC(=NO3)C4=CC(=C(C=C4)F)C(F)(F)F,,,50.758785,458.14,1,5,7,111.2217,80.91,5.0818 |
| C1=CC2=C(N=C1)N=C(C=C2)CCCCC3=NN=C(O3)C4=CC(=C(C=C4)OC(F)(F)F)Cl,,,62.462565,448.09,0,6,7,107.607,73.93,5.7972 |
| C1=CC2=C3C(=C1)C=CC3=CC=C2,3.94,0.01116,31.498434,152.06,0,0,0,52.876,0.0,3.3236 |
| C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2,4.88,0.02415,15.723774,202.08,0,0,0,70.146,0.0,4.584 |
| C1=CN=CC=C1C(=O)NN,-0.7,1.0,2.824173,137.06,2,3,1,35.8906,68.01,-0.3149 |
| C1=NC2=C(N1)C(=S)N=C(N2)N,-0.07,0.804,6.004548,167.03,3,4,0,43.4858,83.38,0.59769 |
| C1C(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(=N1)C3=CC=CC=C3Cl,2.41,0.21,38.1645,315.04,1,4,2,83.6841,84.6,3.0377 |
| C1C(CC1(F)F)CN2C(C3=CC=CC=C3C2=O)C(=O)NCC4=CC=C(C=C4)OC(F)(F)F,,,25.443,454.13,1,3,6,102.8622,58.64,4.4438 |
| C1C(N(C(S1)C2=CC=CC=C2Cl)C(=O)C3=CC=C(C=C3)Cl)C(=O)O,,,39.411207,381.0,1,3,3,95.6963,57.61,4.3344 |
| C1C(O1)CN2C(=O)N(C(=O)N(C2=O)CC3CO3)CC4CO4,-0.2,0.402,457.974,297.1,0,9,6,68.442,103.59,-2.6319 |
| C1C(OC2=CC=CC=C2O1)C(=O)NC3=CC=C(C=C3)C4=CNN=C4,3.29,,36.103617,321.11,2,4,3,89.0064,76.24,2.8552 |
| C1C(OC2=CC=CC=C2O1)CN3C4=C(C(=O)N(C3=O)O)SC=C4,,,343.22607,332.05,1,8,2,83.8825,82.69,1.302 |
| 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=C6,3.73,0.014,8.7116832,534.22,2,7,3,138.9181,119.13,4.49 |
| C1C[N+]2(CCC1[C@H](C2)OC(=O)C(C3=CC=CS3)(C4=CC=CS4)O)CCCOC5=CC=CC=C5,3.57,,162.8352,484.16,1,6,9,130.5232,55.76,4.6668 |
| C1C2=C(C=C(C=C2)O)C3=CC=CC=C31,3.19,0.02488,52.310808,182.07,1,1,0,56.3488,20.23,2.9634 |
| C1C2=C(C=CC(=C2)N)C3=C1C=C(C=C3)N,1.52,,156.881538,196.1,2,2,0,63.5088,52.04,2.4222 |
| C1C2=CC=CC=C2C3=C1C=C(C=C3)[N+](=O)[O-],3.38,1.0,24.2649891,211.06,0,2,1,61.3384,43.14,3.166 |
| C1C2=CC=CC=C2C3=CC=CC=C31,4.18,0.01567,30.735144,166.08,0,0,0,54.684,0.0,3.2578 |
| C1C2CC3CC1CC(C2)(C3)CNC(=O)C4=C(C=CC(=C4)N5C(=O)NC(=O)C=N5)Cl,,,94.1391,414.15,2,5,4,108.4029,96.85,2.5204 |
| C1CC(=O)N(C1)CCO,-0.7,1.0,0.39665637,129.08,1,2,2,32.8998,40.54,-0.3989 |
| C1CC(C1)(C2=CC=C(C=C2)C3=C(C=CC4=CC=NN43)C5=CC=CC=C5)N,,,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,,,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,,,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,,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,,,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,,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,,19.743768,340.17,1,4,3,103.5754,56.21,4.4012 |
| C1CC[C@H]([C@@H](C1)C(=O)NC2(CC2)C#N)C(=O)N3CCN(CC3)C4=NC5=C(S4)C=NC=C5,,,12.46707,438.18,1,7,4,117.3767,102.22,2.31868 |
| C1CC1(C(=O)NC2=C(C=C(C=C2)Cl)Cl)C(=O)O,2.68,0.984,0.85590252,273.0,2,2,3,64.3945,66.4,2.7967 |
| C1CC1(C2=CC(=C(C=C2)C3=CC(=C(C=C3)Cl)Cl)F)C(=O)O,4.76,,98.97327,324.01,1,1,3,80.4038,37.3,4.9157 |
| C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F,3.87,0.0254,21.651993,315.03,1,2,0,69.7887,38.33,4.0731 |
| C1CC1C2=CC=C(C3=CC=CC=C23)N4C(=NN=C4Br)SCC(=O)NC5=C(C=C(C=C5)C(=O)O)Cl,4.44,0.005,5.6508903,556.0,2,6,7,136.305,97.11,6.1428 |
| C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O,1.92,0.79,45.568413,341.16,2,5,2,89.7976,70.0,1.5254 |
| C1CC1COC2=C(C=CC(=C2)C3=CC=CC4=C3OC(=CC4=O)N5CCOCC5)NC(=O)CN6CCOCC6,,,242.98065,519.24,1,8,8,145.0597,93.48,3.3561 |
| C1CC1CONC(=O)C2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)Cl,4.06,,35.187669,477.98,2,3,6,99.9519,50.36,5.0378 |
| C1CC1N2C3=C(C=NC=C3)N(C2=O)CC4=NC5=CC=CC=C5N4CCCO,2.22,,40.072725,363.17,1,7,6,102.8018,77.87,2.3133 |
| C1CC1N2CC3(CCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C5=CC6=C(C=CC=N6)C=C5)OCC2=O,,,23.204016,477.17,0,5,4,128.5898,79.81,3.4463 |
| C1CC2=C(C[C@@H]1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O,3.12,0.032,9.693783,416.12,2,4,6,106.7253,88.4,3.0909 |
| C1CC2=C(C1)C=C(C=C2)NC(C3=CC=CC=C3)C(=O)NC(=O)N,,,35.11134,309.15,3,3,4,88.9988,84.22,2.5234 |
| C1CC2=CC=CC3=C2C1=CC=C3,3.92,0.04533,12.3296778,154.08,0,0,0,51.356,0.0,2.9384 |
| C1CC2C(O2)CC1C3CO3,0.44,,346.0248,140.08,0,2,1,35.742,25.06,0.9527 |
| C1CCC(C1)N2C3=C(C=C(C2=N)S(=O)(=O)C4=CC=C(C=C4)Cl)C(=O)N5C=CC=CC5=N3,,,90.271764,454.09,1,7,3,117.2215,97.29,3.72997 |
| C1CCC(CC1)(CN)C2=CC=CS2,2.54,,2.7198567,195.11,1,2,2,58.1364,26.02,2.9087 |
| C1CCC(CC1)C(=O)N2CC3C4=CC=CC=C4CCN3C(=O)C2,1.74,,44.219934,312.18,0,2,1,87.755,40.62,2.5349 |
| C1CCC(CC1)C2(CCN(CC2)C(=O)[C@@H](CC3=CC=C(C=C3)Cl)NC(=O)[C@H]4CC5=CC=CC=C5CN4)CN6C=NC=N6,4.56,,70.070022,588.3,2,6,8,162.7044,92.15,4.5626 |
| C1CCC(CC1)CCC[C@H](CC(=O)NO)C2=NC(=NO2)C(=O)N,0.58,,37.935513,324.18,3,6,8,80.5291,131.34,1.8982 |
| C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4,2.63,0.05,19.489338,385.25,0,6,6,106.774,69.64,2.0882 |
| C1CCCC(CC1)CC(=O)NC2=CC=CC3=C2C=CN(C3=O)[C@H]4CCNC4,,,8.65062,367.23,2,4,4,109.1704,63.13,3.8349 |
| C1CCN(C1)CCOC2=C(C=CC(=C2)C3=CC=CC4=C3OC(=CC4=O)N5CCOCC5)NC(=O)CN6CCOCC6,,,13.99365,562.28,1,9,9,158.0097,96.72,3.0419 |
| C1CN(C(=N1)N[N+](=O)[O-])CC2=CN=C(C=C2)Cl,0.57,0.6559,7.1418501,255.05,1,5,3,62.0891,83.66,0.6879 |
| C1CN(C[C@@H]1O)CC2=CC=CC=C2C3=CC=C(C=C3)N4CCC5=C(C4=O)N(N=C5C(F)(F)F)C6=CC7=C(C=C6)ON=C7N,5.21,,17.174025,588.21,2,8,5,153.7047,113.65,5.051 |
| C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl,4.2,0.02,143.065989,263.05,0,2,2,73.589,3.24,3.9598 |
| C1CN(CCC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F,4.29,0.1784,12.8792466,375.14,1,3,6,100.9873,40.54,4.4256 |
| C1CN(CCC1=CC2=CC(=CC=C2)OC3=NC=C(C=C3)C(F)(F)F)C(=O)NC4=NN=CC=C4,4.13,,6.86961,455.16,1,5,4,115.5897,80.24,5.394 |
| C1CN(CCC1C(=O)C2=CC=C(C=C2)F)CCN3C(=O)C4=CC=CC=C4NC3=O,3.28,0.055,134.746128,395.16,1,5,5,108.7232,75.17,2.4238 |
| C1CN(CCC1C2=C(C(=NN2)C3=C(C=C(C=C3)Cl)F)C4=NC=NC=C4)C(=O)CO,1.0,,7.6329,415.12,2,5,4,105.6585,95.0,3.0245 |
| C1CN(CCC1C2=C(C(=NN2)C3=CC=C(C=C3)Cl)C4=NC=NC=C4)C(=O)CO,1.39,,6.0096366,397.13,2,5,4,105.7005,95.0,2.8854 |
| C1CN(CCC1CC2=CC=C(C=C2)F)CCS(=O)C3=CC4=C(C=C3)NC(=O)O4,4.24,0.0385,13.510233,402.14,1,4,6,107.3781,66.31,3.3225 |
| C1CN(CCC1N2C3=C(C=C(C=C3)Cl)NC2=O)CCCN4C5=CC=CC=C5NC4=O,3.9,0.082,48.545244,425.16,2,5,5,119.4554,78.82,3.3532 |
| C1CN(CCC1N2C3=CC=CC=C3NC2=O)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F,6.3,0.0016,246.339126,461.23,1,3,7,131.1467,41.03,5.857 |
| C1CN(CCN1)CC2=CC(=C(C=C2)Cl)C(=O)NCC34CC5CC(C3)CC(C5)C4,,,11.347578,401.22,2,3,5,112.5369,44.37,3.6914 |
| C1CN(CCN1)S(=O)(=O)C2=C(C=CC(=C2O)NC(=O)NC3=C(C(=CC=C3)F)Cl)Cl,0.16,,7.6329,462.03,4,5,4,108.7967,110.77,3.076 |
| 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,,,22.160853,527.18,1,4,6,122.6338,39.6,5.5177 |
| C1CN(CCN1CCC2=CC(=O)N(C3=C2C=CC(=C3)F)CC(=O)N)C4=NC=CC5=C4C=CS5,2.73,0.0607,17.962758,465.16,1,7,6,129.3374,84.46,2.6003 |
| C1CN(CCN1CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C(F)(F)F)CCO,4.36,0.04,18.8252757,437.17,1,5,6,113.5978,29.95,4.3081 |
| C1CN2CCC1[C@H](C2)NC(=O)C3=CC4=C(C=C3)OCCO4,1.84,1.0,9.3833784,288.15,1,4,2,77.8502,50.8,1.2818 |
| C1COCCC1(C(=O)NO)NS(=O)(=O)C2=CC=C(C=C2)OC3=CC=C(C=C3)F,2.38,0.145,5.775561,410.09,3,6,6,95.9507,113.96,1.9509 |
| C1COCCC1C(=O)NC2=NC=CC(=C2)C3=CC(=NC=C3)NC4=CC=C(C=C4)F,,,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,,,41.268546,374.17,2,5,5,109.3654,76.14,4.2523 |
| C1COCCN1C=O,-1.06,0.9528,1.02179088,115.06,0,2,1,28.456,29.54,-0.525 |
| C1COCCN1C2=CC(=O)N3C=CN(C3=N2)CC4=C(C(=CC=C4)Cl)Cl,,,62.462565,378.07,0,6,3,98.048,51.77,2.6877 |
| C1COCCN1C2=NC(=NC(=C2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4,2.42,,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,,,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,,139.809285,395.03,0,3,5,96.022,21.7,4.5137 |
| C1COCCN1CCNC(=O)C2=CC=C(C=C2)Cl,1.22,0.77,7.6329,268.1,1,3,4,71.0442,41.57,1.402 |
| C1COCCN1CCOCCN2CCOCC2,0.02,1.0,6.5464839,244.18,0,5,6,65.337,34.17,-0.3326 |
| C1CSC(=NC#N)N1CC2=CN=C(C=C2)Cl,0.92,0.2857,6.5490282,252.02,0,4,2,65.163,52.28,2.12088 |
| CC#C[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,4.81,0.0167,84.47076,429.27,1,3,2,129.4318,40.54,5.4065 |
| CC#C[C@@H](CC(=O)O)C1=CC=C(C=C1)OCC2=CC(=CC=C2)C3=CC=C(C=C3)C(F)(F)F,,,39.411207,438.14,1,2,7,116.0978,46.53,6.533 |
| CC#CC1=NC(=NC(=C1)C)NC2=CC=CC=C2,3.28,0.03419,31.600206,223.11,1,3,2,69.0457,37.81,2.90002 |
| CC#Cc1cncc(-c2cc(Cl)c([C@]3(C)CC(=O)N(C)C(=N)N3)s2)c1,3.44,0.04,6.86961,372.08,2,4,2,100.7134,69.08,3.43657 |
| CC(=C)[C@H]1CC2=C(O1)C=CC3=C2O[C@@H]4COC5=CC(=C(C=C5[C@@H]4C3=O)OC)OC,4.1,0.003404,72.029133,394.14,0,6,3,105.9045,63.22,3.7033 |
| CC(=C)C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F,4.28,0.02654,500.97267,432.04,0,2,8,61.18,26.3,5.2346 |
| CC(=CC(O)OC)O[P+](O)(OC)OC,0.13,0.674,11.95821,227.07,2,6,6,51.0146,77.38,0.8343 |
| CC(=CC1C(C1(C)C)C(=O)OCN2C(=O)C3=C(C2=O)CCCC3)C,4.73,,95.66568,331.18,0,4,4,88.498,63.68,2.9649 |
| CC(=NOC(=O)NC)SC,0.6,0.716,5.215815,162.05,1,4,1,42.1647,50.69,1.0388 |
| CC(=NOCC1=CC=CC=C1C(=NOC)C(=O)OC)C2=CC(=CC=C2)C(F)(F)F,3.474,0.0072,1185.6438,408.13,0,6,7,100.448,69.48,4.1697 |
| 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,3.41,0.0584,11.347578,416.18,0,4,2,108.953,60.44,4.6076 |
| CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,3.87,0.02311,85.74291,314.22,0,2,1,90.881,34.14,4.7235 |
| CC(=O)CCC1=CC=C(C=C1)O,1.65,,74.03913,164.08,1,2,3,47.1088,37.3,1.9138 |
| CC(=O)N1CCC(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)C4=CN=C5N4C=CC=C5)Cl)OC,,,61.037757,476.17,1,7,5,131.7337,84.65,4.9228 |
| CC(=O)N1CCN(C2CCC(N=c3nc[nH]n4ccc(C5CCOCC5)c34)CC2)CC1,2.51,0.48,3.05316,426.27,1,6,3,117.7707,78.23,1.9324 |
| CC(=O)NC1=CC=C(C=C1)O,0.46,0.9398,0.91543914,151.06,2,2,1,42.4105,49.33,1.3506 |
| 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,,493.5942,678.2,0,19,13,145.019,238.09,-0.8292 |
| CC(=O)OC1=CC=CC=C1C(=O)O,1.19,0.532,21.804651,180.04,1,3,2,44.7103,63.6,1.3101 |
| CC(=O)OCC(COC(=O)C)OC(=O)C,0.25,5.77e-05,999.9099,218.08,0,6,5,48.82,78.9,0.0443 |
| CC(=O)OCCOCCOCCOC(=O)C,0.54,0.895,524.1258,234.11,0,6,9,54.904,71.06,0.1458 |
| CC(C(=O)C1=CC(=CC=C1)Cl)NC(C)(C)C,1.83,,43.202214,239.11,1,2,3,68.1332,29.1,3.2993 |
| CC(C(=O)OC)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)Cl,4.71,,16.4081907,340.03,0,4,5,85.084,44.76,4.726 |
| CC(C(C1=CC=C(C=C1)O)O)N2CCC(CC2)CC3=CC=CC=C3,3.86,,144.312696,325.2,2,3,5,96.9716,43.7,3.7688 |
| CC(C)(C#C)NC(=O)C1=CC(=CC(=C1)Cl)Cl,3.43,0.06756,13.73922,255.02,1,1,2,66.8402,29.1,3.135 |
| CC(C)(C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N3CCC[C@](C3)(CC4=CC=CC=C4)C(=O)N(C)N(C)C)N,3.45,,22.669713,546.33,3,5,9,157.0498,114.77,2.719 |
| CC(C)(C(=O)N[C@H](COCC1=C(C=C(C=C1)F)F)C(=O)N2CCC3=NN(C(=O)[C@@]3(C2)CC4=CC=CC=N4)CC(F)(F)F)N,,,39.411207,610.23,2,7,10,142.9851,130.22,2.3204 |
| CC(C)(C(=O)N[C@H](COCC1=CC=CC=C1)C(=O)N2CCC3(CC2)CN(C4=CC=CC=C34)S(=O)(=O)C)N,2.36,,36.765135,528.24,2,6,8,142.4189,122.04,1.7653 |
| CC(C)(C(=O)NCC1=CC(=CC=C1)CN2C3=C(C(=CC=C3)OC)C(=N2)NS(=O)(=O)C4=CC=C(S4)Cl)O,,,101.772,548.1,3,8,9,140.111,122.55,3.996 |
| CC(C)(C(=O)O)c1cnc(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)s1,8.11,,9.15948,704.19,1,6,10,184.4876,104.64,8.1102 |
| 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,,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,,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,,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,,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,,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,,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,,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,,55.9746,672.15,1,6,8,167.4654,129.13,5.0065 |
| CC(C)(C)C(/C(=C\C1=C(C=C(C=C1)Cl)Cl)/N2C=NC=N2)O,4.3,0.01947,6.5821041,325.07,1,4,3,86.1128,50.94,3.99 |
| CC(C)(C)C(=O)C(N1C=NC=N1)OC2=CC=C(C=C2)Cl,2.77,0.1142,37.121337,293.09,0,5,4,75.601,57.01,3.1243 |
| CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OCOC(=O)C(C)(C)C,2.75,0.96,16.02909,501.2,1,13,11,121.1589,166.98,2.7025 |
| CC(C)(C)C(CCC1=CC=C(C=C1)Cl)(CN2C=NC=N2)O,3.7,0.06601,13.4288154,307.15,1,4,5,84.1998,50.94,3.3415 |
| CC(C)(C)C1=C(C=CC(=C1)OC)O,3.2,0.07217,17.962758,180.12,1,2,1,53.3588,29.46,2.6983 |
| CC(C)(C)C1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C,6.06,,103.55301,262.23,1,1,0,84.2068,20.23,5.2847 |
| CC(C)(C)C1=CC(=C(C=C1)O)C(C)(C)C,5.19,0.144,6.411636,206.17,1,1,0,65.5068,20.23,3.9872 |
| CC(C)(C)C1=CC(=C(C=C1O)C(C)(C)C)O,4.59,1.83e-07,297.6831,222.16,2,2,0,67.1716,40.46,3.6928 |
| CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CN(C)C,4.03,0.2649,3.943665,263.22,1,2,2,82.8978,23.47,4.0488 |
| CC(C)(C)C1=CC(=CC=C1)O,3.3,0.116,102.28086,150.1,1,1,0,46.8068,20.23,2.6897 |
| CC(C)(C)C1=CC=C(C=C1)C(CCCN2CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)O)O,5.23,0.45,397.92852,471.31,2,3,8,144.3826,43.7,6.4458 |
| CC(C)(C)C1=CC=C(C=C1)CSC2=C(C(=O)N(N=C2)C(C)(C)C)Cl,6.37,,162.657099,364.14,0,4,3,103.206,34.89,5.2415 |
| CC(C)(C)C1=CC=C(C=C1)N,2.7,0.155,27.22401,149.12,1,1,0,49.5544,26.02,2.5663 |
| CC(C)(C)C1=CC=C(C=C1)OC2CCCCC2OS(=O)OCC#C,5.0,0.0133,61.0632,350.16,0,4,6,95.8264,44.76,3.9192 |
| 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,3.98,0.02,5.9434848,551.18,2,10,10,144.6573,145.65,4.2039 |
| 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,,63.912816,699.19,4,10,10,191.595,129.6,7.7958 |
| CC(C)(C)C1=NN=C(N(C1=O)N)SC,1.7,0.4787,2.7147681,214.09,1,6,1,56.9234,73.8,0.3715 |
| CC(C)(C)C1=NN=C(S1)N(C)C(=O)NC,1.79,0.4172,13.4389926,228.1,1,4,1,61.4677,58.12,1.6112 |
| CC(C)(C)CC(C)(C)C1=CC(=C(C=C1)O)N2N=C3C=CC=CC3=N2,4.02,0.0223,14.935041,323.2,1,4,3,97.6278,50.94,4.8399 |
| CC(C)(C)CC(C)(C)C1=CC=C(C=C1)O,4.87,0.01902,68.645214,206.17,1,1,2,65.2048,20.23,4.106 |
| 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,,15.2658,608.1,3,5,9,150.7205,121.8,6.7584 |
| CC(C)(C)NC(=O)NCCN1CC(C1)NC(=O)C2=CC(=CC(=C2)Cl)Cl,,,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,2.9,0.18,18.013644,458.19,4,4,7,120.2754,93.7,2.8954 |
| CC(C)(C)NC(=O)NCCN1CCN(CC1)CC(=O)NC23CC4CC(C2)CC(C4)C3,,,86.200884,419.33,3,4,6,118.2131,76.71,1.7867 |
| CC(C)(C)NS(=O)(=O)C1=CN=CC(=C1)C2=CN3C(=NC(=N3)NC(=O)NCC(=O)N4CCCC4)C=C2,,,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,,,8.625177,516.19,3,9,6,130.7129,159.92,0.8484 |
| CC(C)(C)OC,0.94,0.905,11.805552,88.09,0,1,0,26.762,9.23,1.4313 |
| 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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,11.95821,609.1,1,5,8,140.3576,100.98,6.0122 |
| CC(C)(C)S(=O)(=O)NC1CCC(CC1)C(=O)NC2=NC=C(C=C2)C(F)(F)F,,,14.629725,407.15,2,4,4,95.4232,88.16,3.3156 |
| CC(C)(C=NOC(=O)NC)SC,1.13,0.4809,1.89703008,190.08,1,4,3,51.6267,50.69,1.4698 |
| CC(C)(C1=CC(=C(C(=C1)Br)O)Br)C2=CC(=C(C(=C2)Br)O)Br,6.66,0.00107,128.48715,539.76,2,2,2,99.1416,40.46,6.4737 |
| CC(C)(C1=CC(=C(C(=C1)Cl)O)Cl)C2=CC(=C(C(=C2)Cl)O)Cl,7.15,0.00598,47.57841,363.96,2,2,2,88.3816,40.46,6.0373 |
| CC(C)(C1=CC=CC=C1)C2=CC(=C(C=C2)O)C(C)(C)C3=CC=CC=C3,6.07,,325.6704,330.2,1,1,4,105.2468,20.23,6.044 |
| CC(C)(C1=CC=CC=C1)C2=CC=C(C=C2)O,3.69,0.0231,69.20496,212.12,1,1,2,66.6768,20.23,3.7181 |
| CC(C)(CCC(C(=N)O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)c(Cl)cc2Cl)C1,5.79,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,38.1645,472.27,3,4,9,140.6623,76.78,6.31577 |
| CC(C)(CO)NC1=NC(=NC2=C1SC(=N2)N)SCC3=C(C(=CC=C3)F)F,3.42,0.016,14.960484,397.08,3,8,6,100.3289,96.95,3.4218 |
| 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,,63.6075,528.19,3,6,9,125.0303,112.31,4.17877 |
| CC(C)(F)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C,4.96,0.007,48.3417,397.21,2,3,5,112.7376,60.77,4.9642 |
| 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,2.47,0.319,14.120865,432.17,2,5,5,113.8365,103.78,2.5386 |
| CC(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=NC=CS2,,,30.582486,294.06,1,3,4,79.7747,41.99,4.1748 |
| 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,,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,,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,,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,,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,,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,,27.9873,539.13,1,4,8,138.5456,91.75,5.6008 |
| CC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)[C@H]1CCNC1,3.99,,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,,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,,6.86961,314.1,1,2,4,83.1247,32.34,3.3399 |
| CC(C)C(=O)NC1=CC(=C(C=C1)[N+](=O)[O-])C(F)(F)F,3.35,0.03758,77.295834,276.07,1,3,3,61.5661,72.24,3.2081 |
| CC(C)C(C(C)(C)COC(=O)C(C)C)OC(=O)C(C)C,4.78,9.42e-07,25.315785,286.21,0,4,7,79.134,52.6,3.4356 |
| CC(C)C[C@H](CO)NC1=NC(=NC2=C1SC(=N2)N)SCC3=CC=CC=C3,,,51.954606,389.13,3,8,8,109.5769,96.95,3.7797 |
| CC(C)C[C@H](CO)NC1=NC(=NC2=C1SC(=O)N2)SCC3=CC=CC=C3,,,34.322607,390.12,3,7,8,107.9902,90.9,3.4908 |
| CC(C)C1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C,0.22,0.9231,0.98566182,261.11,2,4,3,69.119,91.65,1.0709 |
| CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C,1.86,0.1513,6.2513451,311.13,2,4,3,86.625,91.65,2.2241 |
| CC(C)C1=C(C(=CC=C1)C(C)C)N2C(=O)C3=C(C2=O)C=C(C=C3)O,4.28,0.0415,119.5821,323.15,1,3,3,93.8668,57.61,4.4396 |
| CC(C)C1=C(C(=CC=C1)C(C)C)O,3.79,0.016,272.2401,178.14,1,1,2,56.2848,20.23,3.639 |
| CC(C)C1=CC(=C(C=C1O)O)C(=O)N2CC3=C(C2)C=C(C=C3)CN4CCN(CC4)C,1.91,0.36,59.638392,409.24,2,5,4,116.6541,67.25,3.1246 |
| CC(C)C1=CC(=CC=C1)C(C)C,4.12,0.01237,19.8150084,162.14,0,0,2,54.62,0.0,3.9334 |
| CC(C)C1=CC(=CC=C1)O,3.01,0.14,50.63157,136.09,1,1,1,42.1958,20.23,2.5156 |
| CC(C)C1=NC(=CS1)CN(C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OCC4=CN=CS4)O,3.47,0.015,21.7970181,720.31,4,9,17,196.8969,145.78,5.9052 |
| CC(C)C1CCC(C1(CN2C=NC=N2)O)CC3=CC=C(C=C3)Cl,4.21,0.0132,256.9743,333.16,1,4,5,91.1798,50.94,3.5875 |
| CC(C)C1N(CCO1)CCOC(=O)NCCCCCCNC(=O)OCCN2CCOC2C(C)C,2.36,,1.46475351,486.34,2,8,15,129.4714,101.6,2.6278 |
| CC(C)CC1=C(C(=NC(=C1C(=O)OC)C(F)F)C(F)(F)F)C2=NCCS2,3.89,0.01139,105.58845,396.09,0,5,5,87.9395,51.55,4.5165 |
| CC(C)CC1=C(C(=NC(=C1C(=O)SC)C(F)(F)F)C(F)F)C(=O)SC,4.75,,33.711975,401.05,0,5,5,88.429,47.03,5.2429 |
| CC(C)CN1[C@H](C)Cc2c([nH]c3ccccc23)[C@H]1c1ccc(/C=C/C(=O)O)cc1,5.26,0.0051,101.772,388.22,2,2,5,117.9635,56.33,5.2577 |
| CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1,4.66,0.015,45.7974,379.21,2,3,5,112.3826,60.77,4.6561 |
| CC(C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1,4.48,0.07,83.9619,365.2,2,3,5,107.7716,60.77,4.482 |
| CC(C)CN1[C@H](C)Cc2ccccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1,4.78,0.021,114.4935,349.2,1,2,5,106.1068,40.54,4.7764 |
| CC(C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C,5.15,0.005,83.9619,415.2,2,3,5,112.3046,60.77,5.1503 |
| CC(C)CN1[C@H](c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2CC1(C)C,4.87,0.035,15.2658,379.21,2,3,5,112.3886,60.77,4.8721 |
| CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CC[C@@H](O)C3)c(Cc3c[nH]c4ccccc34)sc21,2.7,,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,,43.2531,509.16,1,7,5,126.9413,84.54,3.2341 |
| 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,,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,,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,,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)sc21,4.0,,208.6326,528.14,2,8,6,131.3066,84.46,4.0036 |
| CC(C)CN1CCc2cc(O)ccc2[C@@]1(C)c1ccc(/C=C/C(=O)O)cc1,4.27,0.009,101.772,365.2,2,3,5,107.7876,60.77,4.2676 |
| CC(C)COC(=O)C1=CC=CC=C1C(=O)OCC(C)C,4.11,0.000435,877.7835,278.15,0,4,6,76.683,52.6,3.3122 |
| CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3,5.24,0.001,5.0886,366.27,0,3,10,114.186,15.71,4.8302 |
| CC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl,4.6,,7.3555713,303.0,0,2,4,74.55,20.31,4.8439 |
| CC(C)N(C1=CC=C(C=C1)F)C(=O)COC2=NN=C(S2)C(F)(F)F,3.2,0.1375,73.7847,363.07,0,5,5,79.428,55.32,3.5164 |
| CC(C)N(C1=CC=CC=C1)C(=O)CCl,2.18,0.345,177.33771,211.08,0,1,3,59.784,20.31,2.6668 |
| CC(C)N(CC1=CC=CC=C1)C(=O)C(C)(C)C,3.0,0.2267,25.0511778,233.18,0,1,3,71.583,20.31,3.4697 |
| CC(C)N(CCC(C1=CC=CC=C1)(C2=CC=CC=N2)C(=O)N)C(C)C,2.58,0.16,1.1602008,339.23,1,3,8,102.2484,59.22,3.3619 |
| CC(C)N1C(=NC(C)(C)C)SCN(C1=O)C2=CC=CC=C2,4.3,0.0003605,46.993221,305.16,0,3,2,90.938,35.91,4.1822 |
| CC(C)N1CCC(CC1)N(C2=CC=C(C=C2)Cl)C(=O)CC3=CC=CC=C3,4.85,0.15,88.185438,370.18,0,2,5,108.815,23.55,4.7885 |
| CC(C)n1nc(-c2c[nH]c(=N)nc2-c2ccccc2)ccc1=O,2.53,0.228,25.443,307.14,2,5,3,87.7544,87.42,2.36077 |
| CC(C)NC(=O)N1CC(=O)N(C1=O)C2=CC(=CC(=C2)Cl)Cl,3.0,,29.76831,329.03,1,3,2,79.7177,69.72,2.88 |
| CC(C)NC1=NC(=NC(=N1)Cl)NC(C)C,2.93,0.03651,37.14678,229.11,2,5,4,62.3544,62.73,2.1656 |
| CC(C)NC1=NC(=NC(=N1)OC)NC(C)C,2.99,0.0289,20.786931,225.16,2,6,5,63.8964,71.96,1.5208 |
| CC(C)NC1=NC(=NC(=N1)SC)NC(C)C,3.51,,91.035054,241.14,2,6,5,69.1254,62.73,2.2341 |
| CC(C)NCC(COC1=CC=CC=C1CC=C)O,3.1,1.0,58.468014,249.17,2,3,8,74.9835,41.49,2.1528 |
| CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl,4.94,0.00815,1432.4409,360.11,0,4,6,97.2615,52.6,4.68 |
| CC(C)OC(=O)N1CCN(c2ccc(N=C(O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1,4.0,,61.57206,510.22,1,8,5,126.0348,107.53,4.382 |
| CC(C)OC(=O)NC1=CC(=CC=C1)Cl,3.51,0.0833,198.70983,213.06,1,2,2,56.6917,38.33,3.2969 |
| CC(C)OC(=O)NNC1=C(C=CC(=C1)C2=CC=CC=C2)OC,3.17,0.836,104.697945,300.15,2,4,5,86.8054,59.59,3.8237 |
| CC(C)OC1=C(C=CC(=C1)C2=CC=CC3=C2OC(=CC3=O)N4CCOCC4)NC(=O)CN5CCOCC5,,,221.60853,507.24,1,8,7,142.6047,93.48,3.3545 |
| CC(C)OC1=CC=C(C=C1)NC(=O)N2CCN(CC2)C3=NC=NC4=CC(=C(C=C43)OC)OCCCN5CCCCC5,4.75,,2.53081521,562.33,1,8,10,161.5037,92.29,5.0345 |
| CC(C)OC1=CC=CC(=C1)NC(=O)C2=CC=CC=C2C(F)(F)F,3.7,0.01882,36.052731,323.11,1,2,4,81.6032,38.33,4.7449 |
| CC(C)OC1=CC=CC=C1OC(=O)NC,1.52,0.2159,17.5531257,209.11,1,3,3,57.2897,47.56,2.192 |
| CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)C1=CC=CC=C1,4.21,0.006078,636.83829,397.06,1,6,10,100.8155,64.63,3.7726 |
| 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,,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,,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,,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,,50.886,579.16,1,4,9,150.2606,91.75,6.5235 |
| CC(C1=C(C(=CC(=C1)C(C)(C)C)C(C)(C)C)O)C2=C(C(=CC(=C2)C(C)(C)C)C(C)(C)C)O,8.7,,0.9744669,438.35,2,2,2,138.5306,40.46,8.4396 |
| CC(C1=CC(=C(C=C1)C2=CC=CC=C2)F)C(=O)O,4.16,0.01,15.113142,244.09,1,1,3,67.8868,37.3,3.6808 |
| CC(C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)O,3.12,0.008,11.8895139,254.09,1,2,4,72.3673,54.37,3.1057 |
| CC(C1=CC=C(C=C1)O)(C2=CC=C(C=C2)O)C3=CC=C(C=C3)O,3.3,0.0141,78.36444,306.13,3,3,3,89.8764,60.69,4.1577 |
| CC(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,3.24,,302.7717,214.1,2,2,2,63.7306,40.46,3.2496 |
| CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O,0.18,0.07,5.8468014,236.06,2,3,2,63.4489,66.56,2.7322 |
| CC(C1CC1)C(CN2C=NC=N2)(C3=CC=C(C=C3)Cl)O,2.9,0.1086,3.9131334,291.11,1,4,5,77.2588,50.94,2.8654 |
| CC(CCl)Cl,1.99,0.5441,145.508517,111.98,0,0,1,26.035,0.0,1.8525 |
| CC(CCNCC12CC3CC(CC(C3)C1)C2)N=c1c(F)c[nH]c2cc(Cl)ccc12,6.02,,22.64427,415.22,2,2,6,116.3834,40.18,5.4457 |
| CC(CN/C=C/1\C=CC=CC1=O)N/C=C/2\C=CC=CC2=O,3.07,,150.546231,282.14,2,4,5,83.3404,58.2,1.7121 |
| CC(CO)(CO)NC1=NC(=NC2=C1SC(=N2)N)SCC3=C(C(=CC=C3)F)F,,,12.517956,413.08,4,9,7,101.7407,117.18,2.3942 |
| CC(COC1=CC=C(C=C1)OC2=CC=CC=C2)OC3=CC=CC=N3,4.2,0.000907,42.896898,321.14,0,4,7,92.78,40.58,4.7202 |
| CC(O)=Nc1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.65,,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,,23.66199,432.19,2,5,6,112.4366,74.52,3.7821 |
| CC(O)=Nc1ccccc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.51,,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,,27.9873,414.2,2,5,6,112.4786,74.52,3.643 |
| CC(O)=Nc1nc(C)c(-c2cc3c(c(NS(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1,3.2,0.01,8.65062,448.12,2,6,6,118.2108,111.96,3.85222 |
| CC(O)=Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N([C@@H](C)C2CC2)C3)s1,3.23,0.12,1.01772,433.11,1,6,5,112.8541,99.93,3.88422 |
| CC/C(=C(\C1=CC=C(C=C1)/C=C/C(=O)O)/C2=CC=C(C=C2)O)/C3=CC=CC=C3,,,139.809285,370.16,2,2,6,113.8676,57.53,5.8591 |
| CC/C(=C\C(=N/O)\C(=O)N)/C(C)[N+](=O)[O-],0.11,3.07e-06,53.93916,215.09,2,5,5,53.2463,118.82,0.3035 |
| CC[C@@]1(C(=O)N(C(=O)N1)C)C2=CC=CC=C2,1.69,,3.56202,218.11,1,2,2,59.7127,49.41,1.4735 |
| CC[C@@]12CCCN3[C@@H]1C4=C(CC3)C5=CC=CC=C5N4C(=C2)C(=O)OCC,4.65,0.02,0.002381465,350.2,0,4,3,102.82,34.47,4.1483 |
| CC[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=NC=NC5=C4NC=N5,2.46,0.16,13.357575,415.16,2,7,5,115.6364,101.38,3.7543 |
| CC[C@@H](c1ccccn1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,7.08,,17.8101,510.15,1,3,7,137.4778,70.5,7.0779 |
| CC[C@@H](CN(C)S(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.37,,43.2531,596.19,1,4,9,155.5906,94.99,6.3703 |
| CC[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)cc1,5.73,,35.6202,580.16,1,4,10,148.8596,94.99,5.7342 |
| CC[C@@H](CN(c1ccc(F)cc1)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.39,,17.8101,648.13,1,5,11,162.1246,104.22,6.3944 |
| CC[C@@H](CN(c1ccc(F)cc1F)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.53,,12.21264,666.12,1,5,11,162.0826,104.22,6.5335 |
| CC[C@@H](CN(c1ccccc1)S(=O)(=O)C1CC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.26,,8.39619,630.14,1,5,11,162.1666,104.22,6.2553 |
| CC[C@@H](CN(c1ccccc1F)S(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.64,,38.1645,650.14,1,5,11,164.2386,104.22,6.6404 |
| CC[C@@H](CN(c1ccccc1F)S(C)(=O)=O)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.86,,11.95821,622.11,1,5,10,155.0266,104.22,5.8618 |
| CC[C@@H](CNS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,6.03,,43.2531,582.17,2,4,9,150.9633,103.78,6.0281 |
| CC[C@@H](CNS(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.39,,35.6202,566.14,2,4,10,144.2323,103.78,5.392 |
| CC[C@@H](CNS(C)(=O)=O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,4.86,,27.9873,540.13,2,4,9,137.1343,103.78,4.8594 |
| CC[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)cc1,6.52,,27.9873,567.16,1,4,8,147.8276,91.75,6.5235 |
| CC[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)cc1,5.47,,4.83417,555.12,1,5,8,139.9766,100.98,5.4698 |
| CC[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)cc1,6.13,,27.9873,553.15,1,4,9,143.2106,91.75,6.1334 |
| CC[C@@H](CS(=O)(=O)C(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.08,,5.34303,541.11,1,5,9,135.3596,100.98,5.0797 |
| CC[C@@H](CS(=O)(=O)C1CCCC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.61,,30.5316,567.12,1,5,9,142.4796,100.98,5.6139 |
| CC[C@@H](CS(=O)(=O)c1ccccc1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.73,,25.443,575.09,1,5,9,144.9316,100.98,5.7304 |
| CC[C@@H](CS(=O)(=O)C1COC1)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,4.07,,16.79238,555.09,1,6,9,134.8306,110.21,4.0701 |
| CC[C@@H](CS(=O)(=O)CC(C)(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.72,,21.88098,569.14,1,5,9,144.5456,100.98,5.7174 |
| CC[C@@H](CS(=O)(=O)N(C)C)N1C(=O)[C@@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,4.15,,48.3417,542.1,1,5,9,133.9106,104.22,4.1479 |
| CC[C@@H](CS(C)(=O)=O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1,5.35,,23.40756,525.11,1,4,8,133.9986,91.75,5.3548 |
| CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)C)O)(C)O,3.06,0.5653,10.278972,733.46,5,14,7,186.258,193.91,1.7856 |
| CC[C@@H]1C[C@@H]2[C@@H](CC[C@@]3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OC[C@@H]23)NS1(=O)=O,4.54,0.019,0.76329,565.1,1,5,3,122.9143,89.54,4.5417 |
| CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=CC(=O)CC[C@H]34,3.07,0.0369,25.163127,312.21,1,2,1,90.4928,37.3,3.8826 |
| CC[C@H](C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)CCN)[C@H](C)O.OS(=O)(=O)O,-0.819,264.12,1.679238,1266.73,20,20,29,319.6627,565.26,-6.0942 |
| CC[C@H](C1=CC=C(C=C1)O)[C@@H](CC)C2=CC=C(C=C2)O,4.27,0.00772,35.6202,270.16,2,2,5,82.2776,40.46,4.7852 |
| CC[C@H](CO)NC1=NC(=NC2=C1SC(=N2)N)SCC3=C(C(=CC=C3)F)F,,,13.128588,397.08,3,8,7,100.3289,96.95,3.4218 |
| CC[C@H](CO)NC1=NC(=NC2=C1SC(=O)N2)SCC3=CC=CC=C3,,,25.443,362.09,3,7,7,98.8262,90.9,2.8547 |
| 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-08,8.167203,513.29,1,2,9,157.1167,20.45,2.8015 |
| CC\1=C(C2=C(/C1=C\C3=CC=C(C=C3)S(=O)C)C=CC(=C2)F)CC(=O)O,3.42,0.069,5.0886,356.09,1,2,4,97.8922,54.37,4.3655 |
| CC1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)O)C,0.25,0.62,7.6329,233.04,1,4,1,49.6736,91.75,-0.795 |
| 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,0.87,0.85,7.6329,365.1,4,6,4,90.6937,132.96,0.0237 |
| CC1(C(=O)N(C(=O)O1)C2=CC(=CC(=C2)Cl)Cl)C=C,3.1,0.5936,46.662462,285.0,0,3,2,69.031,46.61,3.4213 |
| CC1(C(=O)N(C(=O)O1)NC2=CC=CC=C2)C3=CC=C(C=C3)OC4=CC=CC=C4,4.65,0.0097,41.72652,374.13,1,5,5,103.7017,67.87,4.7 |
| CC1(C(=O)NC(=O)N1CO)C,-0.02,0.921,33.33033,158.07,2,3,1,36.5425,69.64,-0.7334 |
| CC1(C(C1(C)C)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3)C,5.7,0.00458,50.12271,349.17,0,4,5,98.456,59.32,5.26898 |
| CC1(CC1)CCCC2=CC(=O)OC3=C2C(=O)NC(=O)N3,1.31,,7.6329,276.11,2,4,4,74.0044,95.93,1.2924 |
| CC1(CCC(=CC2=CC=C(C=C2)Cl)C1(CN3C=NC=N3)O)C,3.29,0.1373,15.5660274,317.13,1,4,3,87.4158,50.94,3.5662 |
| CC1(CCC(CC1)OC2=C(C=C(C(=C2)OC)CNC(=O)[C@@H]3CCCN3)F)C,3.48,,8.0170893,378.23,2,4,6,102.4884,59.59,3.5501 |
| CC1(CCCCC1)C(=O)NC2=C(C(=C(C=C2)O)Cl)Cl,3.51,0.05719,89.737461,301.06,2,2,2,77.9485,49.33,4.6079 |
| 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-08,11.144034,494.19,2,4,5,125.6124,48.78,6.3818 |
| CC1(COC1)COC2=C(C=CC(=C2)C3=CC=CC4=C3OC(=CC4=O)N5CCOCC5)NC(=O)CN6CCOCC6,,,242.98065,549.25,1,9,8,151.2617,102.71,2.9826 |
| CC1(CON(C1=O)CC2=CC=CC=C2Cl)C,2.5,0.1734,7.7295834,239.07,0,2,2,61.735,29.54,2.64 |
| CC1(OC2=C(O1)C(=CC=C2)OC(=O)NC)C,1.7,0.1971,55.109538,223.08,1,4,1,56.8607,56.79,1.9121 |
| CC1=C([C@H](C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC,,,320.301927,371.15,1,8,4,96.3247,103.55,2.5822 |
| CC1=C(C(=C(C(=C1F)F)COC(=O)C2C(C2(C)C)/C=C(/C(F)(F)F)\Cl)F)F,6.5,,63.124083,418.06,0,2,4,81.559,26.3,5.55182 |
| CC1=C(C(=C(C=C1)C)O)C,2.67,0.0908,269.6958,136.09,1,1,0,42.3178,20.23,2.31746 |
| CC1=C(C(=CC=C1)[N+](=O)[O-])C,2.83,3.21e-08,1330.6689,151.06,0,2,1,42.5704,43.14,2.21164 |
| CC1=C(C(=CC=C1)C(=O)OC)S(=O)(=O)NC(=O)NC2=NC(=NC(=N2)OCC(F)(F)F)N(C)C,3.56,0.3292,36.816021,492.1,2,10,7,107.5627,152.71,1.48412 |
| CC1=C(C(=CC=C1)C)N,1.84,0.4311,22.796928,121.09,1,1,0,40.3284,26.02,1.88564 |
| CC1=C(C(=CC=C1)C)O,2.36,0.2086,52.209036,122.07,1,1,0,37.5808,20.23,2.00904 |
| CC1=C(C(=CC=C1)NC2=CC(=NC(=N2)SCC(=O)O)Cl)C,2.07,0.005454,19.107693,323.05,2,5,5,84.6005,75.11,3.66714 |
| CC1=C(C(=CC=C1)O)C,2.48,,103.55301,122.07,1,1,0,37.5808,20.23,2.00904 |
| CC1=C(C(=NN1)C)CC2=C(C3=C(S2)N(C(=O)N(C3=O)C)CC(C)C)C(=O)N4C[C@@H](CO4)O,0.47,,2.5443,461.17,2,9,5,120.027,122.45,1.09674 |
| CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=O)N4)[C@H](C)C5=CC=CC=N5)OC,,,8.243532,415.16,1,7,4,117.4327,98.83,4.16254 |
| CC1=C(C(=NO1)C)C2=CC=C(C=C2)CNS(=O)(=O)C3=C(ON=C3C)C,,,48.468915,361.11,1,6,5,91.4155,98.23,3.04178 |
| CC1=C(C(=O)N(C(=O)N1)C(C)(C)C)Cl,1.89,0.1029,5.7806496,216.07,1,3,0,56.0657,54.86,1.25342 |
| CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N(C)C,1.0,1.0,10.43163,231.14,0,4,2,70.074,30.17,1.55042 |
| CC1=C(C(=O)N2CCCCC2=N1)CCN3CCC(CC3)C4=NOC5=C4C=CC(=C5)F,3.98,0.1,27.73287,410.21,0,6,4,112.258,64.16,3.59042 |
| CC1=C(C(C(=C(N1)C#N)C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC(C)C,2.39,0.013,5495.688,385.13,1,8,5,97.5561,131.56,2.45788 |
| CC1=C(C(C(=C(N1)C)C(=O)OC(C)C)C2=CC=CC3=NON=C32)C(=O)OC,4.28,0.04,45.7974,371.15,1,8,4,96.3247,103.55,2.5822 |
| CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC=CC=C2[N+](=O)[O-])C(=O)OC,2.53,0.044,59.434848,346.12,1,7,4,88.4051,107.77,2.1756 |
| CC1=C(C(C(=C(N1)C)C(=O)OCCN(C)CC2=CC=CC=C2)C3=CC(=CC=C3)[N+](=O)[O-])C(=O)OC,3.82,0.084,1022.8086,479.21,1,8,9,130.1241,111.01,3.6778 |
| CC1=C(C=C(C=C1)[N+](=O)[O-])C,2.91,,1155.1122,151.06,0,2,1,42.5704,43.14,2.21164 |
| CC1=C(C=C(C=C1)[N+](=O)[O-])N,1.87,,56.99232,152.06,1,3,1,42.2458,69.16,1.48542 |
| CC1=C(C=C(C=C1)C(=O)NC)N2C(=CC(=C(C2=O)Br)OCC3=C(C=C(C=C3)F)F)C,3.41,,7.6329,476.05,1,4,5,113.2932,60.33,4.43364 |
| CC1=C(C=C(C=C1)N)Cl,1.93,0.145,166.14279,141.03,1,1,0,40.6014,26.02,2.23062 |
| CC1=C(C=C(C=C1)N)O,0.77,0.604,40.7088,123.07,2,2,0,37.2562,46.25,1.28282 |
| CC1=C(C=C(C=C1)NC(=O)C2=CC3=C(C=C2)OCCO3)NCC4=C5C(=CC=C4)C(=NC=N5)NC,,,106.071867,455.2,3,7,6,132.9756,97.4,4.61552 |
| CC1=C(C=C(C=C1)OC)NC2=NC=C3C=CN(C3=N2)C4=CC=CC=N4,,,260.358219,331.14,1,6,4,97.6737,64.86,3.87612 |
| CC1=C(C=C(C=C1F)C(=O)NC2CC2)C3=NC=C(C=C3)C(=O)NCC(C)(C)C,3.03,,9.66834,383.2,2,3,5,106.6444,71.09,3.86422 |
| CC1=C(C=CC(=C1)C(C)(C)C2=CC(=C(C=C2)O)C)O,3.87,,485.9613,256.15,2,2,2,77.8156,40.46,4.04054 |
| CC1=C(C=CC(=C1)F)N2C(=CC(=N2)C(F)(F)F)C3=CC4=C(C=C3)OCC(=O)N4,,,27.274896,391.09,1,4,2,92.8217,56.15,4.33652 |
| CC1=C(C=CC(=C1)OP(=S)(OC)OC)[N+](=O)[O-],3.3,,25.493886,277.02,0,6,5,66.7644,70.83,2.79932 |
| CC1=C(C=CC(=C1)OP(=S)(OC)OC)SC,4.09,,221.86296,278.02,0,5,5,71.891,27.69,3.61302 |
| CC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-],2.1,0.131,88.134552,182.03,0,4,2,44.4878,86.28,1.81142 |
| CC1=C(C=CC=C1Cl)S(=O)(=O)N2CCC[C@@H](C2)C(=O)NC3CCCCC3,,,47.374866,398.14,1,3,4,102.6875,66.48,3.49802 |
| CC1=C(C=NO1)C(=O)NC2=CC=C(C=C2)C(F)(F)F,3.14,,7.6329,270.06,1,3,2,60.6372,55.13,3.25412 |
| CC1=C(C2=C(C=CC=C2N1CC(=O)O)NS(=O)(=O)C)SC3=CC=C(C=C3)Cl,,,12.110868,424.03,2,5,6,108.3523,88.4,4.21042 |
| CC1=C(C2=C(CCC(O2)(C)COC3=CC=C(C=C3)CC4C(=O)NC(=O)S4)C(=C1O)C)C,4.36,0.000941,55.592955,441.16,2,6,5,120.2305,84.86,4.37426 |
| CC1=C(C2=C(N1C(=O)C3=CC=C(C=C3)Cl)C=CC(=C2)OC)CC(=O)O,4.27,0.0103,23.789205,357.08,1,4,4,95.7473,68.53,3.92732 |
| CC1=C(C2=C(N1C3=C4C=CC(=CC4=NC=C3)Cl)C=CC(=C2)OC)CC(=O)O,4.66,0.01,3.56202,380.09,1,4,4,106.2148,64.35,4.77622 |
| CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)F)CC3=NC4=CC=CC=C4C=C3,4.81,,10.278972,348.13,1,3,4,98.8178,55.12,4.31242 |
| CC1=C(C2=C(N1S(=O)(=O)C3=CC=C(C=C3)S(=O)(=O)C)C=CC(=C2)F)CC(=O)O,,,20.09997,425.04,1,6,5,100.1084,110.51,2.35642 |
| CC1=C(N=C(N=C1OC(=O)N(C)C)N(C)C)C,1.7,0.1633,57.323079,238.14,0,5,2,65.544,58.56,1.21984 |
| CC1=C(N=C(O1)C2=CC=CC=C2)CCOC3=CC=CC4=C3C=CN4CCC(=O)O,5.02,0.00409,8.65062,390.16,1,5,8,110.0658,77.49,4.70092 |
| CC1=C(N=CN1)CSCCNC(=NC)NC#N,0.4,0.78,13.8715236,252.12,3,4,5,69.5971,88.89,0.5974 |
| CC1=C(SC(=N1)C2=CC(=C(C=C2)OCC(C)C)C#N)C(=O)O,2.82,0.008,17.8101,316.09,1,5,5,84.2943,83.21,3.7232 |
| CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)OC(C)(C)C)C4=CC=C(C=C4)Cl)C,2.7,,42.23538,456.14,0,7,3,123.741,69.37,5.53136 |
| CC1=C(SCCO1)C(=O)NC2=CC=CC=C2,2.14,0.175,62.106363,235.07,1,3,2,66.1817,38.33,2.62 |
| CC1=C[C@@H]2[C@H](CC[C@]3([C@H]2CC(=C)[C@@]3(C(=O)C)OC(=O)C)C)[C@@]4(C1=CC(=O)CC4)C,3.33,0.0232,105.33402,396.23,0,4,2,110.934,60.44,4.7414 |
| CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C=NC5=C(N=CN=C54)N,2.44,,27.885528,397.17,1,8,3,115.6514,104.51,2.77274 |
| CC1=C2C(=CC=C1)N=C(N(C2=O)C3=CC=CC=C3C)CN4C5=NC=NC(=C5C(=N4)C6=CC(=C(C=C6)O)F)N,,,101.288583,507.18,2,9,4,142.7102,124.74,4.28444 |
| CC1=C2C=CC3=CC=CC=C3C2=C(C4=CC=CC=C14)C,5.8,,8.2079118,256.13,0,0,0,88.434,0.0,5.76304 |
| CC1=C2COC(=O)C2=C(C(=C1OC)C/C=C(\C)/CCC(=O)O)O,3.45,0.02,37.630197,320.13,2,5,6,82.8461,93.06,2.73322 |
| CC1=CC(=C(C(=C1)C(C)(C)C)O)CC2=C(C(=CC(=C2)C)C(C)(C)C)O,6.25,2.14e-08,56.99232,340.24,2,2,2,105.8936,40.46,5.90044 |
| CC1=CC(=C(C(=C1)C)O)C,2.73,0.109,414.7209,136.09,1,1,0,42.3178,20.23,2.31746 |
| CC1=CC(=C(C(=C1C(=O)OC)O)C)O,2.05,0.0335,681.8724,196.07,2,4,1,50.5851,66.76,1.50124 |
| CC1=CC(=C(C=C1)C(C)(C)C)O,3.34,0.0264,91.5948,164.12,1,1,0,51.5438,20.23,2.99812 |
| CC1=CC(=C(C=C1)C)C,3.63,0.1556,23.712876,120.09,0,0,0,40.653,0.0,2.61186 |
| CC1=CC(=C(C=C1)C)O,2.33,,85.99734,122.07,1,1,0,37.5808,20.23,2.00904 |
| CC1=CC(=C(C=C1)C)OCCCC(C)(C)C(=O)O,4.43,0.03,132.761574,250.16,1,2,6,72.0618,46.53,3.57324 |
| CC1=CC(=C(C=C1)N)N,0.66,,21.041361,122.08,2,2,0,40.0038,52.04,1.15942 |
| CC1=CC(=C(C=C1)N=CN(C)C=NC2=C(C=C(C=C2)C)C)C,5.5,3.02e-08,84.72519,293.19,0,2,4,95.899,27.96,4.87188 |
| CC1=CC(=C(C=C1)O)C(C)(C)C,3.43,0.0272,53.17587,164.12,1,1,0,51.5438,20.23,2.99812 |
| CC1=CC(=C(C=C1)OC)N,1.74,0.4043,49.690179,137.08,1,2,1,42.1434,35.25,1.58582 |
| CC1=CC(=CC(=C1)C(=O)N(C(C)(C)C)NC(=O)C2=C(C(=CC=C2)OC)C)C,3.7,0.06119,41.21766,368.21,1,3,3,107.0357,58.64,4.20616 |
| CC1=CC(=CC(=C1C[C@@H](C(=O)N(CC2=CC(=C(C=C2)OC)C(=O)O)[C@@H](C)C3=NC=C(N3)C4=CC=CC=C4)N)C)C(=O)N.Cl.Cl,1.82,,4.808727,641.22,4,6,11,173.5513,164.63,5.00264 |
| CC1=CC(=CC(=C1C2=CC=CC(=C2)COC3=CC4=C(C=C3)[C@@H](CO4)CC(=O)O)C)OCCCS(=O)(=O)C,,,13.357575,524.19,1,6,11,142.4376,99.13,5.31364 |
| CC1=CC(=CC=C1)[N+](=O)[O-],2.45,0.07728,42.795126,137.05,0,2,1,37.8334,43.14,1.90322 |
| CC1=CC(=CC=C1)C2=CC=C(C=C2)CNC(=O)CCCC3=NC4=C(C=CC=N4)C=C3,,,153.319518,395.2,1,3,7,120.9377,54.88,5.24432 |
| CC1=CC(=CC=C1)NC2=NC=NC3=C2C=C(C=C3)NC(=O)C=C,,,39.411207,304.13,2,4,4,92.8264,66.91,3.80632 |
| 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,3.54,0.243,51.013215,518.16,2,7,7,141.1859,131.69,3.92892 |
| CC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC3COC3)C,1.1,0.06084,7.9051401,406.09,2,8,5,97.3107,136.58,1.15944 |
| CC1=CC(=NC(=N1)NC2=CC=CC(=C2)C(F)(F)F)C,,,92.383533,267.1,1,3,2,66.2327,37.81,3.85584 |
| CC1=CC(=NC(=N1)NC2=CC=CC=C2)C,2.84,0.01673,111.669327,199.11,1,3,2,61.2307,37.81,2.83704 |
| CC1=CC(=NC(=N1)NC2=CC=CC=C2)C3CC3,4.0,0.002141,96.098211,225.13,1,3,3,68.4687,37.81,3.40602 |
| CC1=CC(=NN1)NC2=CC(=NC(=N2)SC3=CC=C(C=C3)NC(=O)C4CC4)N5CCN(CC5)C,3.6,,73.7847,464.21,3,8,7,130.2681,102.07,3.50322 |
| CC1=CC(=O)CC(C1)(C)C,1.71,,47.57841,138.1,0,1,0,41.779,17.07,2.3218 |
| CC1=CC=C(C=C1)[N+](=O)[O-],2.37,0.2659,49.155876,137.05,0,2,1,37.8334,43.14,1.90322 |
| CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-],2.8,0.0133,55.9746,273.06,2,5,3,71.0375,100.67,2.54542 |
| CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2,3.31,0.0188,300.2274,196.09,0,1,2,61.0535,17.07,3.22602 |
| CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl,0.85,0.051,25.443,324.04,0,5,3,80.1298,78.99,2.0381 |
| CC1=CC=C(C=C1)C2=C(N3C=C(C=CC3=N2)C)CC(=O)N(C)C,3.45,0.08,8.3224053,307.17,0,3,3,92.5,37.61,3.24884 |
| CC1=CC=C(C=C1)C2=CC(=CC=C2)C3=NNN=N3,,,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,,,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,,,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,,,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,3.57,0.003,65.38851,381.08,1,4,3,90.1122,77.98,3.51392 |
| CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C4=CC=CC=C4,4.74,,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,,,37.630197,364.09,0,3,3,91.0714,34.89,4.60392 |
| CC1=CC=C(C=C1)CCNC(=O)C2=CC3=C(C=C2)SC(=N3)CO,,,108.539838,326.11,2,4,5,92.759,62.22,3.06952 |
| CC1=CC=C(C=C1)N(C)C,2.81,0.05498,51.852834,135.1,0,1,1,45.506,3.24,2.06102 |
| CC1=CC=C(C=C1)N2C(=CC(=C2C)/C=C\3/C(=O)NC(=O)S3)C,,,45.237654,312.09,1,4,2,89.0867,51.1,3.72646 |
| CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OCCN5CCOCC5,6.96,0.01,108.539838,527.29,2,6,7,156.3444,80.65,5.98642 |
| CC1=CC=C(C=C1)NC(=O)C=C,1.74,,54.397134,161.08,1,1,2,50.0057,29.1,2.11952 |
| CC1=CC=C(C=C1)O,1.94,0.3259,100.906938,108.06,1,1,0,32.8438,20.23,1.70062 |
| CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C(=NN2C3=CC=CC=C3)C)C(=O)N[C@@H](C)C(C)(C)C,4.45,0.042,17.784657,454.2,2,5,6,126.6717,93.09,4.45434 |
| CC1=CC=CC=C1CO[C@@H]2C[C@]3(CC[C@@]2(O3)C)C(C)C,4.62,,71.672931,274.19,0,2,4,80.666,18.46,4.24782 |
| CC1=CC=CC=C1N=NC2=CC(=C(C=C2)N)C,3.78,0.00696,17.530227,225.13,1,3,2,70.9464,50.74,4.30104 |
| CC1=CC=CC=C1O,1.95,0.38,69.917364,108.06,1,1,0,32.8438,20.23,1.70062 |
| CC1=CC=CC2=CC=CC=C12,3.87,,1127.1249,142.08,0,0,0,48.685,0.0,3.14822 |
| CC1=CC2=C(C=C1)N=C(N2)C(=O)O,0.68,,24.857811,176.06,2,2,1,47.79,65.98,1.56952 |
| CC1=CC2=C(C=C1)N=CC=C2,2.57,0.101,340.9362,143.07,0,1,0,46.48,12.89,2.54322 |
| CC1=CC2=C(C=C1C)N(C(=N2)NCCCO)CC(=O)C3=CC(=C(C(=C3)C(C)(C)C)O)C(C)(C)C,4.67,,2.18580813,465.3,3,6,7,139.2368,87.38,5.63094 |
| CC1=CC2=C(NC3=CC=CC=C3N=C2S1)N4CCN(CC4)C,3.0,0.07,5.0886,312.14,1,5,1,92.0397,30.87,1.74642 |
| CC1=CCCC(C1/C=C(\C)/C(=O)C)(C)C,4.38,0.006334,27.47844,206.17,0,1,2,64.7,17.07,3.9042 |
| CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)N=[N+]=[N-],0.19,0.914,6.1419402,267.1,2,6,3,64.6065,133.08,-0.19628 |
| CC1=CN=C(C=N1)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCCCC3,1.91,0.02,4.0632471,445.18,3,6,7,114.9744,130.15,2.07812 |
| CC1=NC(=C(C(=N1)Cl)NC2=NCCN2)OC,0.9,0.93,7.6329,241.07,2,6,2,62.2584,71.43,0.81812 |
| CC1=NC(=CS1)CSC2=NC3=C(C(=N2)N[C@H](C)CO)SC(=O)N3,2.23,0.0087,8.39619,369.04,3,9,6,94.6182,103.79,2.22952 |
| CC1=NC(=NC(=N1)OC)NC(=O)[N-]S(=O)(=O)C2=C(C=CC(=C2)I)C(=O)OC.[Na+],1.88,0.006681,14.4796113,528.95,1,9,5,101.178,151.54,-1.12168 |
| CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC,2.2,0.08599,5.9002317,381.07,2,9,5,88.2377,149.47,0.48562 |
| CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F,1.89,,26.384391,419.09,2,7,6,91.2742,123.17,2.19392 |
| CC1=NC(=NC(=N1)OC)NC(=O)NS(=O)(=O)C2=CC=CC=C2OCCCl,1.1,0.02305,37.095894,401.06,2,8,7,93.1132,132.4,1.31662 |
| CC1=NC=C(N1CCO)[N+](=O)[O-],-0.02,0.96,7.6329,171.06,1,5,3,40.7042,81.19,0.09202 |
| CC1=NC=CN1C2=CC=C(C=C2)SC3=CC=CC(=C3)C4(CCOCC4)C(=O)N.CS(=O)(=O)O,3.62,0.0645,7.098597,489.14,2,7,5,127.264,124.51,3.36942 |
| CC1=NC2(C3=C(CC24CCC(CC4)OC)C=CC(=C3)OCC(C)C)N=C1N,,,18.420732,369.24,1,5,4,108.5864,69.2,3.8374 |
| CC1=NC2=C(C=C1)C(=CC(=C2O)Cl)Cl,2.95,,25.0460892,226.99,1,2,0,58.1648,33.12,3.55562 |
| CC1=NC2=NC(=NN2C=C1)S(=O)(=O)NC3=C(C=CC=C3F)F,1.61,0.01727,19.1356803,325.04,1,6,3,72.6855,89.25,1.51172 |
| CC1=NN(C(=C1C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)OC3=CC=CC=C3)C,5.01,0.0046,42.74424,421.2,0,7,7,118.4545,74.94,5.02682 |
| CC1=NN(C(=C1C2=CC=CC=C2)N)C3=CC=CC=C3,3.53,,82.333548,249.13,1,3,2,78.1494,43.84,3.42992 |
| CC1=NN(C(=C1C2=CC=CC=C2)N)C3CCCCC3,,,35.11134,255.17,1,3,2,78.9344,43.84,3.94592 |
| CC1=NN(C(=N1)C2=CN3CCOC4=C(C3=N2)C=CC(=C4)C5=CN(N=C5)C(C)(C)C(=O)N)C(C)C,4.15,0.022,3.5238555,460.23,1,9,5,127.0334,118.67,3.17422 |
| CC1=NN(C(=O)N1C(F)F)C2=C(C=C(C(=C2)NS(=O)(=O)C)Cl)Cl,0.99,0.9933,14.5406745,385.98,1,6,4,82.3005,85.99,2.41582 |
| CC1=NN=C(C=C1)N2CC(C2)COC3=CC=C(C=C3)C4=NOC(=N4)C,2.66,0.06,67.194963,337.15,0,7,5,92.438,77.17,2.65864 |
| CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4,2.12,0.32,0.99075042,308.08,0,4,1,86.891,43.07,3.58012 |
| CC1=NN=C2N1C3=C(C=C(C=C3)Cl)C(=NC2)C4=CC=CC=C4Cl,2.42,0.1,6.3403956,342.04,0,4,1,91.901,43.07,4.23352 |
| CC1=NNC(=O)N(C1)/N=C/C2=CN=CC=C2,-0.18,0.9946,21.9089673,217.1,1,4,2,60.1777,69.95,0.8166 |
| CC12CC1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C,3.08,0.0499,13.535676,283.02,0,2,1,69.786,37.38,3.2829 |
| Cc1c(O)ccc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc12,6.06,,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)cc1,4.4,0.024,22.8987,365.2,2,3,5,107.9136,60.77,4.40192 |
| Cc1cc([C@@H](C)Nc2ccccc2C(O)=NO)c2nc(N3CCOCC3)cc(=O)n2c1,2.13,,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,,38.1645,485.17,2,8,6,131.7203,125.6,2.27682 |
| Cc1cc(C(C)Nc2ccccc2-c2nn[nH]n2)c2nc(N3CCOCC3)cc(=O)n2c1,2.19,,46.05183,432.2,2,9,5,120.8824,113.33,2.19272 |
| Cc1cc(C)c(S(=O)(=O)N[C@@H](C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1,4.87,,45.7974,466.18,2,5,7,129.9542,76.02,4.86876 |
| 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,,12.97593,670.2,1,5,9,177.6451,104.64,7.69312 |
| Cc1cc(Cl)cc2c(C(O)c3cccnc3)c3c(C)[nH]nc3nc12,3.86,,12.7215,338.09,2,4,2,94.1775,74.69,3.85804 |
| Cc1cc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(O)=Nc3cccc(Cl)c3)CC2)ccc1N,3.5,,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,,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)c2ccccc2n1,2.49,0.019,20.3544,526.19,2,7,8,138.2021,132.63,3.32542 |
| Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(O)=NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1,2.88,0.003,35.6202,540.2,2,7,9,142.8191,132.63,3.71552 |
| Cc1cc(COc2ccc(S(=O)(=O)NC[C@@H](C(O)=NO)N3CCCCC3)cc2)c2ccccc2n1,2.76,,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,,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,,33.0759,540.2,3,7,10,142.8088,141.42,3.76342 |
| Cc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2c(F)cc(O)cc2oc1=O,5.44,,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,,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,,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,,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,,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,,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,5.5,0.0025,81.4176,432.1,2,5,5,117.4656,96.97,5.50322 |
| Cc1cc(F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O,5.8,0.005,22.8987,416.11,1,4,5,115.8008,76.74,5.79762 |
| 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,,24.93414,611.24,4,10,8,169.4855,164.25,4.12792 |
| Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(C(F)F)cc2oc1=O,7.49,,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,6.26,0.0012,27.9873,498.09,2,6,6,124.1906,106.2,6.26272 |
| Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccccc2oc1=O,6.56,0.0016,17.8101,482.1,1,5,6,122.5258,85.97,6.55712 |
| CC1CC(OC(O1)C)OC(=O)C,1.3,,2195.7309,174.09,0,4,1,41.265,44.76,1.047 |
| CC1CC2=CC=CC=C2N1NC(=O)C3=CC(=C(C=C3)Cl)S(=O)(=O)N,1.32,0.225,12.46707,365.06,2,4,3,92.3784,92.5,2.0834 |
| Cc1cc2c(cc1O)CCN(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1,4.4,0.091,43.2531,365.2,2,3,5,107.9136,60.77,4.40192 |
| Cc1cc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2cc1O,6.06,,43.2531,496.11,2,5,6,126.9226,96.97,6.06122 |
| Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1,6.53,0.223,30.78603,516.22,1,4,9,150.2079,76.54,6.53392 |
| Cc1ccc(C(=O)N2CC[C@H](O)C2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1,3.06,,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,,25.443,484.24,2,6,6,128.3451,82.47,2.55032 |
| Cc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C,4.74,0.045,20.09997,391.16,2,3,7,116.7512,63.32,4.74044 |
| Cc1ccc(CNS(=O)(=O)N2CCN(/C(C=N)=C(\OCC3(C)CC3)C(O)=Nc3cccc(Cl)c3)CC2)cc1N,3.5,,49.86828,574.21,4,7,11,154.7754,144.34,4.14869 |
| Cc1ccc(N=C(O)C2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,2.79,,12.7215,417.22,1,6,4,124.2348,73.96,3.44392 |
| Cc1ccc(N=C(O)c2cccc(F)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.84,,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,,50.886,538.27,1,8,5,160.0868,86.43,3.91882 |
| Cc1ccc(N=C(O)c2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.7,,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,,17.8101,471.21,1,6,4,137.0128,73.96,4.22132 |
| Cc1ccc(N=C(O)c2ccnc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,2.93,,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,,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,,17.8101,460.17,1,8,4,132.7268,86.85,3.53872 |
| Cc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)[nH]1,4.5,0.012,30.02274,459.2,3,8,5,128.1671,111.94,3.92232 |
| Cc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2ccc(C(=O)N3CCNCC3)cc2F)[nH]1,2.36,,5.0886,420.18,3,6,3,112.2576,106.47,1.77782 |
| CC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)OC4=CC=C(C=C4)Cl)Cl,4.3,0.0115,77.85558,405.06,0,6,5,101.177,58.4,4.6655 |
| Cc1nc(C(=O)N=c2ccnc(Cl)[nH]2)c(C)n1-c1ccc(F)cc1,3.32,,2.518857,345.08,1,4,2,86.4872,75.93,2.74584 |
| 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,,66.1518,670.2,1,5,9,177.6451,104.64,7.69312 |
| Cc1nc(Nc2nc3cc(N4CCN(C)CC4)ncc3[nH]2)cc(C2CC2)c1F,3.17,0.051,28.75059,381.21,2,6,4,107.7884,72.97,3.17322 |
| Cc1ncc(C(O)c2c3cc(Cl)cc(C)c3nc3n[nH]c(C)c23)cn1,3.56,,5.0886,353.1,2,5,2,96.7095,87.58,3.56146 |
| Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)N[C@@H](C)CNc1cccc2c1cnn2-c1ccc(F)nc1,4.27,5e-05,119.5821,511.22,2,8,8,136.3022,106.73,4.26694 |
| CCC(=C1C(=O)CC(CC1=O)C2CCOCC2)NOC/C=C/Cl,3.69,0.3834,8.5208607,341.14,1,5,6,87.6787,64.63,2.899 |
| CCC(=O)C,0.29,0.8744,129.403098,72.06,0,1,1,20.972,17.07,0.9854 |
| CCC(=O)N[C@H]1CC[C@H](C1)C(=O)N(C)C2=CC=C(C=C2)C3=NC4=CC=CC=C4O3,,,11.627451,391.19,1,4,5,112.4177,75.44,4.1525 |
| CCC(=O)NC1=CC(=C(C=C1)Cl)Cl,3.07,0.0713,28.75059,217.01,1,1,2,55.3827,29.1,3.3419 |
| CCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C,4.1,3.71e-08,1086.4161,344.24,0,3,2,96.881,43.37,4.8401 |
| CCC(C)(C(=O)CCl)NC(=O)C1=CC(=C(C(=C1)Cl)C)Cl,3.76,0.01031,10.6504398,335.02,1,2,5,83.0882,46.17,4.00822 |
| CCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)C3=CC(=CC(=C3)Cl)Cl,4.65,,113.47578,410.11,0,4,4,105.454,52.6,5.9436 |
| CCC(C)(C)C1=CC(=C(C=C1O)C(C)(C)CC)O,4.91,0.0166,29.00502,250.19,2,2,4,76.4056,40.46,4.473 |
| CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O,3.77,0.01823,90.729738,242.13,2,2,3,72.9586,40.46,3.8138 |
| CCC(C)(CC)C1=NOC(=C1)NC(=O)C2=C(C=CC=C2OC)OC,3.94,0.0718,45.03411,332.17,1,5,7,91.9362,73.59,4.0218 |
| CCC(C)C1=CC=C(C=C1)O,3.08,0.0608,48.418029,150.1,1,1,2,46.8128,20.23,2.9057 |
| CCC(C)N(C)C(=O)C1=CC2=CC=CC=C2C(=N1)C3=CC=CC=C3Cl,4.79,0.01614,107.165916,352.13,0,2,4,104.0355,33.2,5.4257 |
| CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-],4.93,,79.763805,295.15,1,5,5,81.8265,98.31,4.0109 |
| CCC(C)NC1=NC(=NC(=N1)NCC)OC,3.1,0.0461,16.614279,225.16,2,6,6,63.9184,71.96,1.5224 |
| CCC(CC)[C@@H](CO)NS(=O)(=O)C1=CC=C(S1)Cl,3.07,,90.398979,311.04,2,4,7,74.5963,66.4,2.4769 |
| CCC(CC)NC1=C(C(=NC(=C1)C)OC2=C(C=C(C=C2C)C)C)C,4.19,,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,,18.3545802,281.14,1,5,6,77.2175,98.31,3.72034 |
| CCC[C@H](CO)NC1=NC(=NC2=C1SC(=O)N2)S[C@@H](C)C3=CC=CC(=C3)C#N,,,56.966877,415.11,3,8,8,112.8692,114.69,3.67748 |
| CCC1(C(=O)NC(=O)NC1=O)C2=CCCCCC2,2.03,0.62,73.7847,250.13,2,3,2,65.5734,75.27,1.6393 |
| CCC1(CC2=CC=CC=C2O1)C3=NCCN3,2.23,,7.6329,216.13,1,3,2,64.1007,33.62,1.772 |
| CCC1(CCC(=O)NC1=O)C2=CC=C(C=C2)N,-1.47,0.563,1.8395289,232.12,2,3,2,65.2071,72.19,1.3532 |
| CCC1=C(C(=CC=C1)CC)N,2.74,0.08962,41.039559,149.12,1,1,2,49.6104,26.02,2.3936 |
| CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CCl,3.52,0.1332,160.03647,269.12,0,2,6,75.28,29.54,2.9871 |
| CCC1=C(C(=NC(=N1)N)N)C2=CC=C(C=C2)Cl,2.69,0.1177,7.0426224,248.08,2,4,2,70.6808,77.82,2.5238 |
| CCC1=C(C(=O)C=CO1)O,0.63,0.606,206.0883,140.05,1,3,1,36.0208,50.44,0.9078 |
| CCC1=C(C=C2CC(CC2=C1)NC[C@@H](C3=C4C=CC(=O)NC4=C(C=C3)O)O)CC,3.64,0.05,12.848715,392.21,4,4,6,115.59,85.35,3.1489 |
| CCC1=C(C2=C(N1CC3=CC=CC=C3)C=CC=C2OCC(=O)OC)C(=O)C(=O)N,2.1,,127.520316,394.15,1,6,8,107.8959,100.62,2.4718 |
| CCC1=C(CN(C1=O)C(=O)NCCC2=CC=C(C=C2)S(=O)(=O)NC(=O)NC3CCC(CC3)C)C,3.03,0.005,9.7090488,490.22,3,5,7,128.5219,124.68,3.074 |
| CCC1=CC(=C(C=C1)O)C(C)(C)C,3.81,0.0454,259.5186,178.14,1,1,1,56.1848,20.23,3.2521 |
| CCC1=CC(=C(N=C1)C2=NC(C(=O)N2)(C)C(C)C)C(=O)O,1.45,0.2895,5.9816493,289.14,2,4,4,78.497,91.65,1.6333 |
| CCC1=CC(=CC(=C1N)CC)CC2=CC(=C(C(=C2)CC)N)CC,5.14,0.00874,20.86326,310.24,2,2,6,102.0268,52.04,4.6914 |
| CCC1=CC=C(C=C1)C(=O)NN(C(=O)C2=CC(=CC(=C2)C)C)C(C)(C)C,4.25,0.03378,56.99232,352.22,1,2,3,105.1247,49.41,4.45154 |
| CCC1=CC=CC(=C1N(COCC)C(=O)CCl)C,3.03,0.1598,215.527653,269.12,0,2,6,75.256,29.54,3.12322 |
| CCC1=CC=CC2=C1OC(=C2)C(CNC(C)(C)C)O,3.5,0.176,40.19994,261.17,2,3,4,78.3075,45.4,3.4167 |
| CCC1=NC2=C(C=CC(=C2)O)C(=C1C3=CC=CC=C3)OC4=CC=C(C=C4)/C=C/C(=O)O,,,98.97327,411.15,2,4,6,121.4076,79.65,6.0599 |
| CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)C(C)(C)C)C,4.61,,40.556142,333.16,1,3,4,93.9082,46.92,3.8634 |
| CCC1=NN(C2=C1CCN3C2=NN=C3C4=CC=CS4)C5CCCC5,5.57,0.078,15.2658,339.15,0,6,3,95.143,48.53,4.1037 |
| CCc1cc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)ccc1C,4.99,0.016,62.08092,405.18,2,3,8,121.3922,63.32,4.99442 |
| CCCC(C)C1(C(=O)NC(=O)NC1=O)CC,2.1,0.39,1.8395289,226.13,2,3,4,58.4774,75.27,1.185 |
| CCCC[N+](CCCC)(CCCC)CCCC.[Br-],4.71,0.9242,0.9261252,321.2,0,0,12,79.3604,0.0,2.0076 |
| CCCC[Sn](CCCC)(CCCC)Cl,4.983,,1989.6426,326.08,0,0,9,70.752,0.0,5.571 |
| CCCC1=CC(=C(C=C1)O)OC,2.65,0.0707,62.58978,166.1,1,2,3,48.6538,29.46,2.3533 |
| CCCC1=CC(=O)NC(=S)N1,-0.39,0.4736,3.3661089,170.05,2,2,2,46.2424,48.65,1.38499 |
| CCCC1=CC=C(C=C1)N,2.4,0.136,44.01639,135.1,1,1,2,44.8494,26.02,2.2213 |
| CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C,6.86,0.004,10.126314,514.24,1,5,7,156.1123,72.94,7.26442 |
| CCCC1COC(O1)(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl,3.72,0.0508,43.2531,341.07,0,5,5,83.895,49.17,3.6534 |
| CCCCC(CC)CN1C(=O)C2C3CC(C2C1=O)C=C3,3.7,,341.69949,275.19,0,2,6,77.743,37.38,3.0099 |
| CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC,7.52,,6.7322178,390.28,0,4,14,113.619,52.6,6.433 |
| CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+],4.52,,126.70614,444.22,0,7,16,106.6322,109.8,0.8135 |
| CCCCC(CN1C=NC=N1)(C#N)C2=CC=C(C=C2)Cl,2.94,0.08429,41.72652,288.11,0,4,6,78.29,54.5,3.58328 |
| CCCCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O,3.9,0.041,41.268546,313.07,1,4,6,79.9058,50.94,3.6629 |
| CCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O,3.43,0.141,371.4678,294.18,2,4,10,82.7526,66.76,3.2338 |
| CCCCC1(C(=O)NC(=O)NC1=O)CC,1.73,0.6,4.83417,212.12,2,3,4,53.9304,75.27,0.939 |
| CCCCC1=CC=C(C=C1)N,3.05,0.0599,67.16952,149.12,1,1,3,49.4664,26.02,2.6114 |
| CCCCC1=NC2(CCCC2)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5,3.89,0.1,34.678809,428.23,1,5,7,123.7587,87.13,4.7774 |
| CCCCCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)C(=O)C,5.32,0.0175,496.1385,428.29,0,4,6,120.356,60.44,5.9696 |
| CCCCCC1=CC=C(C=C1)N,3.39,0.0234,46.30626,163.14,1,1,4,54.0834,26.02,3.0015 |
| CCCCCCC(=CC1=CC=CC=C1)C=O,4.34,0.009805,36.536148,216.15,0,1,7,69.242,17.07,4.2393 |
| CCCCCCC(C)OC(=O)COC1=NC(=C(C(=C1Cl)N)Cl)F,4.53,,25.2267345,366.09,1,5,9,88.4354,74.44,4.3906 |
| CCCCCCC(CCCC)CO,4.82,1.0,1.6741494,186.2,1,1,9,58.8598,20.23,3.7555 |
| CCCCCCC1=CC=C(C=C1)N,4.21,0.00695,1119.492,177.15,1,1,5,58.7004,26.02,3.3916 |
| CCCCCCCC/C=C\CCCCCCCC(=O)N(C)CC(=O)O,6.15,3.54e-08,106.09731,353.29,1,2,17,104.7248,57.61,5.5669 |
| CCCCCCCC1=C(NC2=C(C1=O)C=CC(=C2)OC)C,4.42,,70.706097,287.19,1,2,7,88.3207,42.09,4.35802 |
| CCCCCCCC1=CC=C(C=C1)O,4.03,0.00365,108.13275,192.15,1,1,6,60.5698,20.23,3.9051 |
| CCCCCCCCC1=CC=C(C=C1)O,5.19,,39.818295,206.17,1,1,7,65.1868,20.23,4.2952 |
| CCCCCCCCCCCCCC[P+](CCCC)(CCCC)CCCC.[Cl-],8.16,,42.48981,434.38,0,0,22,132.19,0.0,7.1094 |
| CCCCCCCCCCCCCN1CC(OC(C1)C)C,5.59,0.002679,32.846913,297.3,0,2,12,92.91,12.47,5.4066 |
| CCCCCCCCCCCCCOS(=O)(=O)[O-].[Na+],3.08,,109.65933,302.15,0,4,13,72.1102,66.43,0.7782 |
| CCCCCCCCN1C(=O)C=CS1,2.45,0.02822,32.363496,213.12,0,3,7,61.955,22.0,3.2703 |
| CCCCCCCCOC(=O)C1=CC(=C(C(=C1)O)O)O,3.66,0.000904,585.189,282.15,3,5,8,75.0949,86.99,3.3207 |
| CCCCCCCCOC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O,6.39,1.37e-08,2053.2501,326.19,1,3,10,96.8523,46.53,5.3625 |
| CCCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC,6.81,2.71e-06,70.47711,334.21,0,4,12,95.291,52.6,5.1608 |
| CCCCCCOC1=CC=C(C=C1)N,3.63,0.0252,201.76299,193.15,1,2,6,60.4914,35.25,3.2279 |
| CCCCCCOC1=CC=C(C=C1)O,3.36,0.00077,212.70348,194.13,1,2,6,57.7438,29.46,3.3513 |
| CCCCCCOC1=CC=CC=C1C(=O)O,3.19,,486.97902,222.13,1,2,7,63.0383,46.53,3.3439 |
| CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCC,5.62,0.0986,765.8343,306.18,0,4,10,86.057,52.6,4.3806 |
| CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl,4.99,,1099.1376,423.12,0,5,8,105.376,72.91,4.3351 |
| CCCCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],5.29,,44.118162,335.11,0,5,7,77.5478,89.52,4.1482 |
| CCCCN(CCCC)SN(C)C(=O)OC1=CC=CC2=C1OC(C2)(C)C,4.83,,68.034582,380.21,0,5,9,107.62,42.01,5.2961 |
| CCCCN(CCNCCC1=C2C(=C(C=C1)O)NC(=O)S2)C(=O)CCOCCC3=CC=CC=C3,,,65.948256,485.23,3,6,15,137.7542,94.66,3.7054 |
| CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC,2.12,1.77e-06,66.1518,290.14,2,5,4,79.4654,85.25,2.5724 |
| CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C,2.34,0.04,3.3686532,270.1,2,3,5,69.8072,75.27,1.78302 |
| CCCCOC(=O)C1=CC=C(C=C1)O,3.56,0.04157,99.99099,194.09,1,3,4,53.2973,46.53,2.3491 |
| CCCCOC(=O)C1=CC=CC=C1,3.83,0.313,2198.2752,178.1,0,2,4,51.6325,26.3,2.6435 |
| CCCCOC(=O)C1=CC=CC=C1C(=O)O,2.37,0.2077,1.87235037,222.09,1,3,5,58.5918,63.6,2.3417 |
| CCCCOC(=O)C1=CC=CC=C1C(=O)OCC2=CC=CC=C2,4.82,3.22e-06,1086.4161,312.14,0,4,7,87.194,52.6,4.0005 |
| CCCCOC(=O)C1=CC=CC=C1C(=O)OCCCC,4.61,0.028,108.13275,278.15,0,4,8,76.823,52.6,3.6004 |
| CCCCOC(=O)CC(CC(=O)OCCCC)(C(=O)OCCCC)OC(=O)C,4.37,0.00942,664.0623,402.23,0,8,15,101.332,105.2,3.0984 |
| CCCCOC1=CC=C(C=C1)N,1.46,0.165,72.25812,165.12,1,2,4,51.2574,35.25,2.4477 |
| CCCCOC1=NC(=C2C(=N1)N(CC(=O)N2)CC3=CC=CC(=C3)CN4CCCC4)N,2.25,,23.6645343,410.24,2,7,8,117.4801,96.61,2.7922 |
| CCCCOCCOC(=O)COC1=NC(=C(C=C1Cl)Cl)Cl,3.18,,2183.0094,355.01,0,5,9,81.448,57.65,3.7805 |
| CCCCOCCOCCOCC1=CC2=C(C=C1CCC)OCO2,4.75,,193.392243,338.21,0,5,13,92.762,46.15,3.7177 |
| CCCCOCN(C1=C(C=CC=C1CC)CC)C(=O)CCl,4.5,,256.46544,311.17,0,2,9,89.131,29.54,4.1574 |
| CCCN(CC)CC1COC2(O1)CCC(CC2)C(C)(C)C,4.62,0.005446,8.5310379,297.27,0,3,5,87.374,21.7,4.0663 |
| CCCN(CCC)C(=O)SCCC,3.84,0.01906,63.86193,203.13,0,2,6,60.3,20.31,3.3716 |
| CCCN(CCC)C1=C(C=C(C(=C1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],4.1,,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-08,31.80375,309.17,0,5,8,86.6348,89.52,4.2528 |
| CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],5.34,0.00252,534.303,335.11,0,5,7,77.5478,89.52,4.1482 |
| CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-],3.72,0.004802,51.39486,346.09,1,7,8,83.919,149.68,1.7768 |
| CCCN(CCOC1=C(C=C(C=C1Cl)Cl)Cl)C(=O)N2C=CN=C2,4.1,0.02237,41.72652,375.03,0,4,6,91.852,47.36,4.6024 |
| CCCOC(=O)C1=CC(=C(C(=C1)O)O)O,1.8,0.0258,126.45171,212.07,3,5,3,52.0099,86.99,1.3702 |
| CCCOC(=O)C1=CC=C(C=C1)O,3.04,0.07639,96.6834,180.08,1,3,3,48.6803,46.53,1.959 |
| CCCOC(=O)C1=CC=CC=C1C(=O)OCCC,3.27,,2183.0094,250.12,0,4,6,67.589,52.6,2.8202 |
| CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC,3.56,0.865,1506.2256,251.12,0,5,6,65.384,65.49,2.2152 |
| CCCOC1=NN(C(=O)N1C)C(=O)[N-]S(=O)(=O)C2=CC=CC=C2C(=O)OC.[Na+],1.35,0.00891,2.315313,420.07,0,10,6,92.3743,140.66,-2.1081 |
| CCCOCC(=NC1=C(C=C(C=C1)Cl)C(F)(F)F)N2C=CN=C2,1.4,0.00839,49.86828,345.09,0,4,5,82.284,39.41,4.5602 |
| 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,4.1,0.01,16.817823,489.07,2,4,7,124.0307,91.92,5.5442 |
| CCCSC1=CC2=C(C=C1)N=C(N2)NC(=O)OC,3.07,,32.032737,265.09,2,4,4,73.1364,67.01,3.2433 |
| CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Br)Cl,4.68,,358.7463,371.94,0,4,7,81.7615,35.53,5.7691 |
| 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,,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,,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,1.23,0.4,7.2334449,305.13,0,5,3,86.839,74.29,2.64078 |
| CCN(C1CCCCC1)C(=O)C2=C(N(N=C2)C3=CC=CC=C3)NS(=O)(=O)C4=CC=C(C=C4)C5=CN=CO5,,,24.17085,519.19,1,7,8,139.895,110.33,5.1229 |
| CCN(C1CCCCC1)C(=O)SCC,3.92,,87.727464,215.13,0,2,3,62.781,20.31,3.5141 |
| CCN(CC(=C)C)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],5.11,,7.6990518,333.09,0,5,6,77.4538,89.52,3.9242 |
| CCN(CC)C(=O)C(C)OC1=CC=CC2=CC=CC=C21,3.36,,38.546145,271.16,0,2,5,81.966,29.54,3.4755 |
| CCN(CC)C(=O)C1=CC=CC(=C1)C,2.18,0.3559,9.6607071,191.13,0,1,3,58.4305,20.31,2.47702 |
| CCN(CC)C(=O)SCC1=CC=C(C=C1)Cl,3.4,1.88e-08,592.8219,257.06,0,2,4,71.064,20.31,4.035 |
| CCN(CC)C1=CC(=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O)O,3.28,0.00517,5.0886,313.13,2,4,6,88.5016,77.84,3.1676 |
| CCN(CC)C1=CC2=C(C=C1)C=C(C(=O)O2)C(=O)O,2.15,,29.386665,261.1,1,4,4,73.0043,70.75,2.3374 |
| CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=CC=CC=C5C(=O)O3,6.086,0.0456,35.36577,442.23,0,5,6,131.8195,42.01,5.947 |
| CCN(CC)C1=NC(=CC(=N1)OP(=S)(OC)OC)C,4.2,0.0134,126.45171,305.1,0,7,7,79.261,56.71,2.52732 |
| CCN(CC)CC(=O)NC1=C(C=CC=C1C)C,2.35,0.296,12.8792466,234.17,1,2,5,72.3337,32.34,2.58374 |
| CCN(CC)CCNC(=O)C1=CC(=C(C=C1OC)N)Cl,2.62,0.6,6.538851,299.14,2,4,7,82.5376,67.59,2.0024 |
| CCN(CC1=C(C=CC(=C1)C(F)(F)F)C2=C(C=CC(=C2)CC(=O)O)OC)C(=O)NCC3=CC=CC=C3,5.22,,63.912816,500.19,2,3,9,129.5335,78.87,5.7398 |
| CCN=C(NS(=O)(=O)c1c(C)nn(C)c1Cl)N1CC(CC)C=N1,1.36,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,208.6326,396.08,1,4,4,108.0711,57.06,4.17882 |
| CCN=C(O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1,2.78,,8.65062,488.15,2,6,7,111.1282,110.27,3.3545 |
| CCN=C(O)Nc1ccc(-c2nc3c(c(N4CCOC[C@@H]4C)n2)S(=O)(=O)CCC3)cc1,2.23,,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,,27.9873,431.16,2,7,4,115.0793,117.01,2.0443 |
| CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C(F)(F)F)cc21,2.78,0.24,3.05316,424.09,1,7,5,95.8925,113.56,2.77618 |
| CCn1c([C@@H](C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C3CC3)cc21,2.63,0.19,0.50886,396.14,1,7,6,102.8655,113.56,2.63478 |
| CCN1C=C(C(=O)C2=C1N=C(C=C2)C)C(=O)O,1.59,0.749,2.79873,232.08,1,4,2,63.3733,72.19,1.42302 |
| 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,5.39,0.015,11.830995,570.24,0,6,4,162.2355,71.7,6.39104 |
| CCN1CCN(CC1)C2=CC=C(C=C2)NC3=CC(=NC=N3)N(C)C(=O)NC4=C(C(=CC(=C4Cl)OC)OC)Cl,4.59,0.032,73.377612,559.19,2,8,8,153.0714,95.09,5.3544 |
| CCNC(=O)NC(=O)/C(=N/OC)/C#N,0.59,0.437,83.45304,198.08,2,5,3,47.2724,103.58,-0.64192 |
| CCNC(=O)OC1CCN(CC1)C2=NN=CC3=CC(=C(C=C32)OC)OC,1.81,0.08,164.285451,360.18,1,7,5,98.0347,85.81,2.3619 |
| CCNC1=CC=CC(=C1)C,2.42,0.1414,33.381216,135.1,1,1,2,45.3427,12.03,2.42682 |
| CCNC1=CC=CC=C1,2.16,0.214,55.46574,121.09,1,1,2,40.6057,12.03,2.1184 |
| CCNC1=NC(=NC(=N1)Cl)NC(C)(C)C#N,2.22,0.3155,8.0348994,240.09,2,6,4,62.3154,86.52,1.67088 |
| CCNC1=NC(=NC(=N1)Cl)NC(C)C,2.61,0.1237,15.7975587,215.09,2,5,4,57.7594,62.73,1.7771 |
| CCNC1=NC(=NC(=N1)Cl)NCC,2.18,0.2845,16.0952418,201.08,2,5,4,53.1644,62.73,1.3886 |
| CCNC1=NC(=NC(=N1)SC)NC(C)C,2.98,0.003952,80.170893,227.12,2,6,5,64.5304,62.73,1.8456 |
| CCNP(=S)(OC)O/C(=C/C(=O)OC(C)C)/C,3.82,0.009787,41.319432,281.09,1,5,7,71.0407,56.79,2.3388 |
| 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-08,8.854164,526.98,1,2,9,63.2805,46.17,4.8926 |
| 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,,0.87,96.734286,523.21,3,9,11,135.8196,161.63,1.09172 |
| 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,,,103.654782,598.28,3,8,15,153.9876,156.7,2.82492 |
| CCOC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N,2.97,0.007005,410.39559,277.11,0,3,4,81.152,50.09,3.57518 |
| CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl,3.46,7.42e-08,2208.4524,242.07,0,3,4,62.792,35.53,3.0605 |
| 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,,3.256704,461.05,0,7,7,101.1349,104.97,5.1677 |
| CCOC(=O)C(C1=CC=C(C=C1)Cl)(C2=CC=C(C=C2)Cl)O,4.74,,1213.6311,324.03,1,3,4,82.5358,46.53,3.7924 |
| CCOC(=O)C(CC1=CC(=C(C=C1Cl)F)N2C(=O)N(C(=N2)C)C(F)F)Cl,3.36,,2172.8322,411.04,0,6,6,88.76,66.12,3.24302 |
| CCOC(=O)C1=C(NC(=C([C@H]1C2=CC=CC3=C2OC(=CC3=O)C)C(=O)C)C)C,,,116.299953,381.16,1,6,4,105.8117,85.61,3.48832 |
| CCOC(=O)C1=C(NC(=C(C1C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OC)C)C,2.88,0.02,30.709701,360.13,1,7,5,93.0221,107.77,2.5657 |
| CCOC(=O)C1=C2CN(C(=O)C3=C(N2C=N1)C=CC(=C3)F)C,1.0,0.58,15.8535333,303.1,0,5,2,75.276,64.43,1.7737 |
| CCOC(=O)C1=CC=C(C=C1)N,1.86,0.338,335.8476,165.08,1,3,2,46.8109,52.32,1.4455 |
| CCOC(=O)C1=CC=C(C=C1)O,2.46,0.1057,145.635732,166.06,1,3,2,44.0633,46.53,1.5689 |
| CCOC(=O)C1=CC=CC=C1C(=O)OCC,2.44,0.19,108.13275,222.09,0,4,4,58.355,52.6,2.04 |
| CCOC(=O)C1CC(=O)C(=C(C2CC2)O)C(=O)C1,1.6,0.137,9.719226,252.1,1,5,3,61.7498,80.67,1.3198 |
| CCOC(=O)CC(C(=O)OCC)SP(=O)(OC)OC,1.72,0.538,142.22637,314.06,0,8,9,70.8865,88.13,2.0054 |
| CCOC(=O)CC(C(=O)OCC)SP(=S)(OC)OC,2.36,0.145,936.3024,330.04,0,8,9,77.565,71.06,2.1218 |
| CCOC(=O)COC1=C(C=C(C(=C1)C2=NN(C(=C2Cl)OC(F)F)C)F)Cl,3.49,0.435,182.17188,412.02,0,6,7,87.382,62.58,4.0763 |
| CCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C(=C(C=N2)C(F)(F)F)C)F)Cl,4.08,0.769,954.1125,408.05,0,6,5,86.669,70.42,3.29412 |
| CCOC(=O)N1CCC(=C2C3=C(CCC4=C2N=CC=C4)C=C(C=C3)Cl)CC1,5.2,0.00968,86.25177,382.14,0,3,1,106.948,42.43,4.8878 |
| CCOC(=O)NCCOC1=CC=C(C=C1)OC2=CC=CC=C2,4.3,0.00327,58.77333,301.13,1,4,7,83.4777,56.79,3.6038 |
| CCOC1=C(C=CC(=C1)C(C)(C)C)C2COC(=N2)C3=C(C=CC=C3F)F,3.76,,47.018664,359.17,0,3,4,97.899,30.82,5.1791 |
| CCOC1=C(C=CC(=C1)C2=CC=CC3=C2OC(=CC3=O)N4CCOCC4)NC(=O)CN5CCOCC5,,,130.497147,493.22,1,8,7,138.0097,93.48,2.966 |
| CCOC1=CC=C(C=C1)CC2=C(C=CC(=C2)[C@@]34[C@@H]([C@H]([C@@H]([C@@](O3)(CO4)CO)O)O)O)Cl,1.84,0.05,11.44935,436.13,4,7,6,108.4212,108.61,1.3565 |
| CCOC1=CC=C(C=C1)N,1.24,0.485,35.11134,137.08,1,2,2,42.0234,35.25,1.6675 |
| CCOC1=CC=C(C=C1)NC(=O)C,1.58,0.6,23.7790278,179.09,1,2,3,51.9147,38.33,2.0437 |
| CCOC1=CC=CC=C1C(=O)N,1.14,0.5,3.30759,165.08,1,2,3,46.1289,52.32,1.1842 |
| CCOC1=CC2=C(C=C1)C=CC(=O)O2,2.19,,90.271764,190.06,0,3,2,53.653,39.44,2.1917 |
| CCOC1=CC2=C(C=C1)N=C(S2)N,1.52,,30.582486,194.05,1,4,2,55.2014,48.14,2.2772 |
| CCOC1=CC2=C(C=C1)N=C3C=CC(=O)C=C3O2,2.14,,381.645,241.07,0,4,2,68.07,52.33,2.6915 |
| CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C,3.11,0.01069,38.571588,217.15,1,2,2,68.9637,21.26,3.6927 |
| CCOC1=CC2=CC=CC=C2OC1=O,1.82,0.22,66.1518,190.06,0,3,2,53.653,39.44,2.1917 |
| CCOC1=NC(=CC2=NC(=NN21)S(=O)(=O)NC3=C(C=CC=C3Cl)Cl)F,2.52,0.00648,8.7574806,404.99,1,7,5,89.1795,98.48,2.7697 |
| CCOC1=NC(=NC(=N1)NC(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)NC,1.59,0.01566,2.7452997,410.1,3,10,7,97.6644,161.5,0.609 |
| CCOC1=NC(=NS1)C(Cl)(Cl)Cl,3.37,,323.1261,245.92,0,4,2,50.315,35.01,2.7635 |
| CCOC1=NC=C(C2=C1[C@@H](C(=C(N2)C)C(=O)N)C3=C(C=C(C=C3)C#N)OC)C,3.65,0.029,11.907324,378.17,2,6,5,105.2121,110.26,2.9857 |
| CCOC1=NOC2=C1C=CC(=C2)OCCC3CCN(CC3)C4=NN=C(C=C4)C,4.1,,75.082293,382.2,0,7,7,106.996,73.51,4.01042 |
| CCOC1C(C2=C(O1)C=CC(=C2)OS(=O)(=O)C)(C)C,2.7,0.1313,44.881452,286.09,0,5,4,70.9818,61.83,2.0576 |
| CCOc1ccc(Cc2cc([C@]34OC[C@](CO)(O3)[C@@H](O)[C@H](O)[C@H]4O)ccc2C)cc1,1.01,,5.0886,416.18,4,7,6,108.1482,108.61,1.01152 |
| CCOc1ccc2c(Oc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3C)c(=O)oc2c1,6.96,,50.886,526.12,1,6,8,133.6948,95.2,6.95582 |
| CCOP(=O)(NC(C)C)OC1=CC(=C(C=C1)SC)C,3.23,0.04138,158.026473,303.11,1,4,7,81.0922,47.56,4.23832 |
| CCOP(=O)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,3.2,,110.16819,332.95,0,5,6,70.7535,57.65,4.6017 |
| CCOP(=O)(OCC)OC1=NC(=NC(=C1)C)C(C)C,2.07,0.3269,88.083666,288.12,0,6,7,72.3445,70.54,3.46832 |
| CCOP(=S)(C1=CC=CC=C1)OC2=CC=C(C=C2)[N+](=O)[O-],4.78,0.01016,20.761488,323.04,0,5,6,85.7114,61.6,3.6451 |
| CCOP(=S)(NC(C)C)OC1=CC=CC=C1C(=O)OC(C)C,4.12,0.0105,401.9994,345.12,1,5,8,91.8042,56.79,3.8896 |
| CCOP(=S)(OC1=CN=C(N=C1)C(C)(C)C)OC(C)C,3.54,,57.602952,318.12,0,6,6,83.492,53.47,3.8389 |
| CCOP(=S)(OCC)OC(C(Cl)(Cl)Cl)Cl,4.59,0.00394,1569.8331,333.89,0,4,6,68.553,27.69,4.2356 |
| CCOP(=S)(OCC)OC1=CC=C(C=C1)[N+](=O)[O-],3.83,0.04,16.919595,291.03,0,6,7,71.2614,70.83,3.2711 |
| CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(=C(C(=O)O2)Cl)C,4.13,2.9e-07,80.65431,362.01,0,6,6,90.396,57.9,4.43112 |
| CCOP(=S)(OCC)OC1=NC(=C(C=C1Cl)Cl)Cl,4.96,0.007932,6.61518,348.93,0,5,6,77.432,40.58,4.7181 |
| CCOP(=S)(OCC)OC1=NC(=NC(=C1)C)C(C)C,3.81,0.0388,77.60115,304.1,0,6,7,79.023,53.47,3.58472 |
| CCOP(=S)(OCC)OC1=NN(C(=N1)Cl)C(C)C,3.82,0.06539,49.690179,313.04,0,7,7,73.582,58.4,3.1887 |
| CCOP(=S)(OCC)OC1=NN(C=N1)C2=CC=CC=C2,3.34,0.049,76.83786,313.06,0,7,7,79.524,58.4,2.9436 |
| CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O,4.38,0.00608,63.86193,366.99,0,7,7,90.612,53.6,4.2361 |
| CCS(=O)(=O)C1=CC2=C(C=C1)OC(=N2)C3=CC4=CC=CC=C4C=C3,3.6,0.01,6.86961,337.08,0,4,3,94.6778,60.17,4.4416 |
| CCS(=O)(=O)c1ccc([C@@H](N=C(C)O)C(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1,5.9,0.001,21.62655,633.12,2,8,11,156.2843,127.18,6.7375 |
| CCS(=O)(=O)c1ccc(C(N=C(C)O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1,4.04,0.013,13.48479,515.1,2,7,8,132.2573,128.85,4.88428 |
| CCS(=O)(=O)c1ccc(CC(O)=Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1,4.41,0.0017,14.24808,458.08,1,6,7,118.5766,99.75,5.05878 |
| CCS(=O)(=O)c1ccc(CC(O)=Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1,4.6,0.0006,15.01137,509.07,1,7,8,121.4116,112.64,5.24718 |
| CCS(=O)(=O)c1ccc(CC(O)=Nc2cc(-c3cccnc3Oc3ccc(OC(F)(F)F)cc3)cs2)cc1,6.48,,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,,21.88098,576.1,1,7,10,142.6036,98.08,6.912 |
| CN([C@H]1CC[C@@]2(CCCO2)C[C@@H]1N3CCCC3)C(=O)CC4=C5C=COC5=CC=C4,3.27,0.263,8.548848,396.24,0,4,4,112.839,45.92,3.9998 |
| CN(C(=O)NC1=CC(=C(C=C1)Cl)Cl)OC,3.2,0.1051,84.089115,248.01,1,2,2,60.2527,41.57,3.0185 |
| 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,2.79,0.0608,89.81379,629.16,1,9,8,159.2556,125.92,2.8683 |
| CN(C)C(=O)C(CCN1CCC(CC1)(C2=CC=C(C=C2)Cl)O)(C3=CC=CC=C3)C4=CC=CC=C4,5.09,0.05,35.11134,476.22,1,3,7,137.9978,43.78,5.088 |
| CN(C)C(=O)C1(CCN(CC1)CCC2(CN(CCO2)C(=O)C3=CC=CC=C3)C4=CC(=C(C=C4)Cl)Cl)N5CCCCC5,4.09,0.0127,34.60248,600.26,0,5,7,163.5775,56.33,5.1601 |
| CN(C)C(=O)NC1=CC(=C(C=C1)Cl)Cl,2.68,0.1615,30.913245,232.02,1,1,1,59.1677,32.34,3.0869 |
| CN(C)C(=O)NC1=CC=C(C=C1)Cl,1.94,0.4551,7.8517098,198.06,1,1,1,54.1577,32.34,2.4335 |
| CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F,2.42,0.2589,25.595658,232.08,1,1,1,54.1497,32.34,2.7989 |
| CN(C)C(=O)NC1=CC=CC=C1,0.98,0.564,7.353027,164.09,1,1,1,49.1477,32.34,1.7801 |
| 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,,,11.373021,501.2,2,6,8,130.671,98.66,4.0976 |
| CN(C)C1=CC=C(C=C1)C(=C2C=CC(=[N+](C)C)C=C2)C3=CC=C(C=C3)N(C)C.[Cl-],5.26,0.01384,21.1736646,407.21,0,2,4,122.9554,9.49,1.4636 |
| CN(C)C1=CC=C(C=C1)C(=N)C2=CC=C(C=C2)N(C)C.Cl,3.3,0.107,22.033638,303.15,1,3,4,94.7167,30.33,3.65657 |
| CN(C)C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)N(C)C,3.87,0.00959,99.73656,268.16,0,3,4,84.9705,23.55,3.0496 |
| CN(C)C1=CC=C(C=C1)CC2=CC=C(C=C2)N(C)C,3.8,0.001109,47.960055,254.18,0,2,4,84.344,6.48,3.4094 |
| CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)O,3.34,0.0304,28.24173,269.12,1,4,4,78.3463,65.26,3.8662 |
| CN(C)CC/C=C/1\C2=CC=CC=C2SC3=C1C=C(C=C3)Cl,5.23,0.01,35.6202,315.08,0,2,3,92.267,3.24,5.188 |
| CN(C)CCNC(=O)C1=CC=CN2C1=NC3=CC4=CC=CC=C4C=C3C2=O,2.24,,12.6553482,360.16,1,5,4,107.3612,66.71,2.2923 |
| CN(C)CCOC1=C(C=CC(=C1)C2=CNN=C2)NC(=O)C3COC4=CC=CC=C4O3,2.89,,20.6215515,408.18,2,6,7,113.0554,88.71,2.7956 |
| 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,,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,,27.9873,566.14,1,4,9,144.1946,94.99,5.2016 |
| CN(C)S(=O)(=O)NC(=O)CCCC1=C(NC2=C1C=C(C=C2)C#N)C3=CC=C(C=C3)F,,,111.9492,428.13,2,4,7,112.0952,106.06,3.09098 |
| 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,,40.7088,592.16,1,4,10,151.2926,94.99,5.7342 |
| CN(Cc1ccccc1)C(=O)[C@@H](N=C(O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1,4.71,9.7e-05,8.5921011,674.25,2,4,9,189.017,86.93,8.8209 |
| CN(CCC1=CC=C(C=C1)NS(=O)(=O)C)CCOC2=CC=C(C=C2)NS(=O)(=O)C,2.49,0.47,4.83417,441.14,2,6,11,116.513,104.81,1.9829 |
| CN(CCCC(=O)C1=CN=CC=C1)N=O,1.08,0.9647,11.5460334,207.1,0,4,6,56.2265,62.63,1.6577 |
| CN=C(NCC1=CN=C(S1)Cl)N[N+](=O)[O-],0.7,0.5059,27.300339,249.01,2,5,3,57.4528,92.45,0.6532 |
| CN=C(O)c1cc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)ccc1OC,2.51,,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,,37.91007,528.23,1,9,6,139.7448,105.43,3.6778 |
| CN=C(O)c1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(F)ccc1O2,2.1,,66.1518,430.19,3,6,6,113.8354,94.75,2.6751 |
| CN=C(O)c1cnc(N)c(O[C@H]2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1,2.39,,3.56202,474.13,2,6,6,106.5112,110.27,2.9644 |
| CN=C(O)c1nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2c1N[C@@H](C)C1CCOCC1,3.61,0.04,10.43163,492.28,2,8,10,143.1525,104.99,4.1837 |
| CN=C(O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C(C)(C)S(C)(=O)=O)n2)cc1,2.4,,92.35809,447.19,2,7,5,122.5753,117.01,2.6041 |
| CN=C1CN(C(=C2C=C(C=CC2=N1)Cl)C3=CC=CC=C3)O,2.95,0.048,9.897327,299.08,1,3,1,83.0365,48.19,1.8492 |
| CN1C(=C(C=N1)Cl)C2=C(SC(=C2)C(=O)N[C@@H](CC3=CC(=CC=C3)F)CN)Cl,3.89,,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=N3,2.43,0.009,4.7552967,337.02,2,6,2,81.6833,99.6,1.6425 |
| CN1C(=N)N[C@@]2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)cn3)C[C@H]2C1=O,2.54,,5.0886,447.13,2,7,3,117.4734,109.0,2.54395 |
| CN1C(=NC(=N1)CO)NCCCOC2=CC=CC(=C2)CN3CCCCC3,1.63,0.96,27.9873,359.23,2,7,9,101.0975,75.44,2.1743 |
| CN1C(=NC(=O)N(C1=O)C2CCCCC2)N(C)C,1.85,0.613,16.1842923,252.16,0,6,2,70.187,60.13,0.5132 |
| CN1C(=O)CC(=O)N(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,2.12,0.21,68.6961,300.07,0,2,1,83.067,40.62,3.3712 |
| CN1C(=O)CN=C(C2=C1C=CC(=C2)[N+](=O)[O-])C3=CC=CC=C3F,2.06,0.25,2.773287,313.09,0,4,2,83.4124,75.81,2.5477 |
| CN1C(=O)CN=C(C2=C1C=CC(=C2)Cl)C3=CC=CC=C3,2.91,0.013,5.5491183,284.07,0,2,1,81.81,32.67,3.1538 |
| CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O,0.56,,0.25443,436.18,1,9,3,114.8374,126.07,0.55598 |
| Cn1c(=O)n([C@H]2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)c(F)cc3ncc21,4.7,,10.1772,519.26,0,8,7,145.162,74.41,4.6956 |
| CN1C=C(C(=O)C(=C1)C2=CC(=CC=C2)C(F)(F)F)C3=CC=CC=C3,3.05,0.1378,14.2328142,329.1,0,2,2,87.557,22.0,4.7381 |
| 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,,15.2658,515.23,1,6,5,152.6057,72.16,4.9323 |
| CN1C=NC2=C1C(=O)NC(=O)N2C,-0.77,0.955,1007.5428,180.06,1,5,0,46.5757,72.68,-1.0397 |
| CN1C=NC2=C1C=CC(=C2C3=CC=C(C=C3)C4(CCC4)N)C5=CC=CC=C5,,,8.421633,353.19,1,3,3,111.3024,43.84,5.2452 |
| 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,0.77,0.027,5.0504355,504.01,3,8,5,106.6943,109.38,1.0748 |
| CN1C2=C(C(=O)N(C1=O)C)NC=N2,-0.02,0.61,1.98150084,180.06,1,5,0,46.5757,72.68,-1.0397 |
| CN1C2=C(C=C(C=C2)Cl)C(=NC(C1=O)O)C3=CC=CC=C3,2.19,0.017,5.9434848,300.07,1,3,1,82.9498,52.9,2.4722 |
| CN1C2=C(C=C(C=C2)S(=O)(=O)N)C(=O)S1,,,70.070022,244.0,1,5,1,58.4392,82.16,0.2474 |
| Cn1cc(-c2ccc(O[C@@H]3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)c(C(=N)O)n2)cn1,2.7,,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,,35.6202,502.18,2,6,7,125.1605,100.67,4.48157 |
| CN1CCC(CC1)C2=C(C(=NN2)C3=CC=C(C=C3)Cl)C4=NC=NC=C4,2.6,,23.1200541,353.14,1,4,3,99.5317,57.7,3.9963 |
| CN1CCN(c2cc(Cl)c3[nH]c(Nc4ccc(Br)cn4)nc3c2)CC1,3.87,0.301,22.8987,420.05,2,5,3,106.0334,60.08,3.8692 |
| CN1CCN(CC1)C(=O)C2=CC3=C(N2)SC(=C3)Cl,1.62,,13.6145493,283.05,1,3,1,74.5862,39.34,2.2704 |
| CN1CCN(CC1)C2=C3C=CC=CC3=NC4=C(N2)C=C(C=C4)Cl,3.23,0.05,21.7970181,326.13,1,4,1,94.4357,30.87,2.0299 |
| CN1CCN(CC1)C2=CC(=C(C=C2)NC3=NC=C(C(=N3)OC4=CC=CC(=C4)NC(=O)C=C)Cl)OC,4.0,,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,,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,4.69,0.0329,53.68473,447.09,0,4,3,125.402,26.79,4.8661 |
| CN1CCN(CC1)C2=NC3=CC=CC=C3C=C2CN4C5=NC=NC(=C5C(=N4)C6=CC7=C(C=C6)N=C(S7)N)N,,,19.311237,522.21,2,11,4,153.3168,127.9,3.6157 |
| 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,,86.5062,637.21,1,5,8,166.3086,98.23,5.5235 |
| CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4,1.53,0.15,16.02909,265.16,0,3,0,81.069,19.37,2.4789 |
| CN1CCN2C(C1)C3=CC=CC=C3CC4=CC=CC=C42,4.24,0.05,14.8612563,264.16,0,2,0,83.274,6.48,3.0839 |
| CN1CN(C(=S)SC1)C,0.63,0.8914,31.600206,162.03,0,3,0,45.449,6.48,0.7967 |
| Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)c(F)c4)CC3)c(C(=N)O)c2)c1,3.84,,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,,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,,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,,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,,23.15313,497.15,1,7,6,113.6234,95.5,3.4305 |
| CN1COCN(C1=N[N+](=O)[O-])CC2=CN=C(S2)Cl,-0.12,0.8286,1.55583945,291.02,0,5,3,65.6784,84.1,1.0232 |
| CNC(=O)C1=CC=CC=C1NC2=NC(=NC=C2Cl)NC3=C(C=C(C=C3)N4CCOCC4)OC,3.6,,41.268546,468.17,3,8,7,129.4656,100.64,3.822 |
| CNC(=O)OC1=CC=CC(=C1)N=CN(C)C.Cl,1.45,0.8853,34.907796,257.09,1,3,3,70.6127,53.93,2.048 |
| CNC(=O)OC1=CC=CC2=CC=CC=C21,2.36,0.6922,69.383061,201.08,1,2,1,59.0317,38.33,2.558 |
| CNC[C@@H](CC12CCC(C3=CC=CC=C31)C4=CC=CC=C24)O,3.64,0.19,7.7270391,293.18,2,2,4,89.2915,32.26,3.1822 |
| CNC1=C(C(=O)N(N=C1)C2=CC=CC(=C2)C(F)(F)F)Cl,2.38,0.1841,28.216287,303.04,1,4,2,69.3927,46.92,2.9464 |
| CNS(=O)(=O)c1cc(-c2sc(N=C(C)O)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2,2.74,0.09,1.27215,448.12,2,6,6,115.9898,111.96,3.38882 |
| CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CCN(C)C,0.93,0.83,6.1419402,295.14,2,3,6,82.2402,65.2,1.3212 |
| CO/C=C(\C1=CC=CC=C1COC2=CC=CC(=N2)C(F)(F)F)/C(=O)OC,3.7,,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,2.5,0.04763,82.409877,403.12,0,8,7,106.781,103.56,4.09318 |
| CO/N=C(\C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)/C4=NOCCO4,4.01,0.0362,41.599305,458.08,0,9,7,112.917,96.65,4.5645 |
| 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,2.57,0.005994,31.167675,608.27,1,10,8,160.6872,117.78,4.1711 |
| COC(=O)C1=C(C(=C(C(=C1Cl)Cl)C(=O)OC)Cl)Cl,4.28,0.01666,98.260866,329.9,0,4,2,69.161,52.6,3.8734 |
| COC(=O)C1=CC=C(C=C1)O,1.96,0.07056,273.51225,152.05,1,3,1,39.4463,46.53,1.1788 |
| COC(=O)C1=CC=CC=C1C(=O)OC,1.58,0.656,56.636118,194.06,0,4,2,49.121,52.6,1.2598 |
| COC(=O)C1=CC=CC=C1N,1.88,0.224,625.8978,151.06,1,3,1,42.1939,52.32,1.0554 |
| COC(=O)C1=CC=CC=C1O,2.55,0.107,2078.6931,152.05,1,3,1,39.4463,46.53,1.1788 |
| COC(=O)CSC1=C(C=C(C(=C1)N=C2N3CCCCN3C(=O)S2)F)Cl,3.77,,1641.0735,403.02,0,8,4,95.176,65.59,2.7951 |
| COC(=O)N(C1=CC=CC=C1COC2=NN(C=C2)C3=CC=C(C=C3)Cl)OC,3.99,0.001584,137.214099,387.1,0,6,6,101.241,65.82,4.2389 |
| COC(=O)N1CCN(C2CCC(N=c3nc[nH]n4ccc([C@H](C)CC(=N)O)c34)CC2)CC1,1.82,0.37,7.6329,443.26,3,7,5,120.0882,122.31,2.28717 |
| COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC,1.4,0.427,6.2818767,342.05,4,6,2,89.9648,100.72,1.7922 |
| COC(=O)NC1=NC2=CC=CC=C2N1,1.52,0.4872,61.0632,191.07,2,3,1,52.1214,67.01,1.7412 |
| COC(=O)NS(=O)(=O)C1=CC=C(C=C1)N,-0.27,0.456,4.57974,230.04,2,5,2,53.5809,98.49,0.3135 |
| COC[C@@H](CN1C(=O)C=NN(C1=O)C2=CC(=C(C=C2)Cl)C(=O)NCC3(CCCCCC3)O)O,2.01,0.005,7.6329,480.18,3,9,8,121.9718,135.68,0.87 |
| COC[C@H](C)CN1[C@H](C)Cc2cc(O)ccc2[C@H]1c1ccc(/C=C/C(=O)O)cc1,4.11,0.16,17.8101,395.21,2,4,7,113.9736,70.0,4.1085 |
| COC[C@H](C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2C[C@H]1C,4.39,0.038,114.4935,431.19,2,4,7,113.8896,70.0,4.3867 |
| COC[C@H](C)CN1[C@H](c2c(F)cc(/C=C/C(=O)O)cc2F)c2ccc(O)cc2CC1(C)C,4.78,0.01,223.8984,445.21,2,4,7,118.5066,70.0,4.7768 |
| COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O,2.43,0.00942,2.671515,308.04,2,5,4,74.3479,100.9,1.8785 |
| COC1=C(C=C(C=C1)[N+](=O)[O-])N,1.47,0.3359,30.607929,168.05,1,4,2,44.0608,78.39,1.1856 |
| COC1=C(C=C(C=C1)C(=CC(=O)N2CCOCC2)C3=CC=C(C=C3)Cl)OC,2.68,0.09428,51.64929,387.12,0,4,5,105.476,48.0,3.6477 |
| COC1=C(C=C(C=C1)CC=C)OC,2.44,0.1416,67.576608,178.1,0,2,4,53.447,18.46,2.4323 |
| COC1=C(C=C(C=C1)CCO[C@@H]2CCCC[C@H]2N3CC[C@H](C3)O)OC,3.43,0.58,16.436178,349.23,1,5,7,97.4428,51.16,2.6407 |
| COC1=C(C=C(C=C1)Cl)C(=O)N2CCN(CC2)C3=CC(=CC=C3)Cl,3.82,,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)NC(=O)NC3CCCCC3,1.79,0.021,16.843266,493.14,3,5,8,126.2094,113.6,3.6417 |
| COC1=C(C=C(C=C1)OC(F)(F)F)CN[C@H]2CCCN[C@H]2C3=CC=CC=C3,4.03,0.07996,15.7441284,380.17,2,4,6,96.7244,42.52,4.1767 |
| COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)NC(=O)/C=C/CN4CCCCC4,5.49,0.02,7.6329,469.17,2,6,7,128.8434,79.38,5.1551 |
| 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-08,755.6571,368.13,2,6,8,102.0166,93.06,3.3699 |
| COC1=C(C=CC(=C1)C(CO)CO)NC2=NC=C(C(=N2)C3=CN=C4N3C=CC=C4)Cl,,,50.758785,425.13,3,8,7,114.4173,104.8,3.2651 |
| COC1=C(C=CC(=C1)C=O)O,1.19,0.322,595.3662,152.05,1,3,2,40.0463,46.53,1.2133 |
| COC1=C(C=CC(=C1)C2=CC=CC3=C2OC(=CC3=O)N4CCOCC4)NC(=O)CN5CCOCC5,,,70.070022,479.21,1,8,6,133.3927,93.48,2.5759 |
| COC1=C(C=CC(=C1)CC=C)O,2.27,0.1922,263.58948,164.08,1,2,3,48.5598,29.46,2.1293 |
| COC1=C(C=CC(=C1)CCC(=O)CC(=O)CCC2=CC(=C(C=C2)O)OC)O,2.34,0.0501,440.1639,372.16,2,6,10,100.5906,93.06,3.2087 |
| COC1=C(C=CC(=C1)N2C=NC3=C(C2=O)SC(=C3)C4=CC=C(C=C4)Cl)OC[C@@H](C5CC5)O,,,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,,,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,,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,,,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,,,31.29489,493.16,2,9,6,133.3835,108.12,2.8378 |
| COC1=C(C=CC(=C1C(=O)O)Cl)Cl,2.21,0.1802,1.64946969,219.97,1,2,2,49.9733,46.53,2.7002 |
| COC1=C(C=CC=N1)C2=CC=CC3=C(C4=C(CN(C4=O)C5CCC5)N=C32)N,,,12.416184,360.16,1,5,3,103.4509,81.34,3.3959 |
| COC1=CC(=C(C=C1)C(=O)C2=CC=CC=C2)O,3.79,0.00952,39.94551,228.08,1,3,3,64.5333,46.53,2.6318 |
| COC1=CC(=C(C=C1Cl)OC)Cl,3.16,0.5774,16.0519887,205.99,0,2,2,49.566,18.46,3.0106 |
| COC1=CC(=NC(=N1)NC(=O)NS(=O)(=O)C2=C(C=CC(=C2)CNS(=O)(=O)C)C(=O)OC)OC,1.01,,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,2.29,0.00905,4.198095,410.09,2,9,7,97.6957,145.81,0.9319 |
| COC1=CC(=NC=C1)CCC2=NC3=C(N2)C=C(C=N3)Br,,,8.14176,332.03,1,4,4,79.7857,63.69,2.9092 |
| COC1=CC=C(C=C1)/C=C\2/C(=O)NC(=O)N2,,,101.288583,218.07,2,3,2,57.6454,67.43,0.8755 |
| COC1=CC=C(C=C1)C(C2=CC=C(C=C2)OC)C(Cl)(Cl)Cl,5.08,0.0171,31.80375,344.01,0,2,4,88.121,18.46,5.2059 |
| COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)O,3.14,0.0203,585.189,284.07,2,5,2,77.8016,79.9,2.8798 |
| COC1=CC=C(C=C1)CNC(=O)CSC2=NC3=C(S2)N=CC=C3,,,153.319518,345.06,1,6,6,92.9797,64.11,3.1084 |
| COC1=CC=C(C=C1)CO,1.1,0.9392,229.063329,138.07,1,2,2,38.9168,29.46,1.1875 |
| COC1=CC=C(C=C1)NC(=O)C=C,1.37,,27.274896,177.08,1,2,3,51.8207,38.33,1.8197 |
| COC1=CC=C(C=C1)O,1.58,,91.5948,124.05,1,2,1,34.6588,29.46,1.4008 |
| COC1=CC=CC(=C1OC)[C@@H](C2CCN(CC2)CCC3=CC=C(C=C3)F)O,3.11,0.5097,13.9020552,373.21,1,4,7,103.7738,41.93,3.831 |
| COC1=CC=CC=C1C2=CSC(=N2)N3C(=C(C=N3)C#N)N,,,139.809285,297.07,1,7,3,80.3514,89.75,2.45828 |
| COC1=CC=CC=C1O,1.32,0.569,114.23907,124.05,1,2,1,34.6588,29.46,1.4008 |
| COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F,4.8,0.003,17.199468,501.17,2,6,8,136.6894,98.78,5.5408 |
| COC1=NN(C(=O)S1)CSP(=S)(OC)OC,2.2,0.2685,9.9838332,301.96,0,9,6,68.82,62.58,1.5214 |
| COc1c(/C=C/c2ccc(NS(C)(=O)=O)cc2)cc(-c2cc(C)cnc2O)cc1C(C)(C)C,5.2,,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,,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,,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,,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,,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,,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,,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,,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,,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,,17.8101,454.17,2,7,6,126.0163,114.3,4.0922 |
| COc1c(C(C)(C)C)cc(-n2ccc(O)nc2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12,3.42,,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,,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,,0.25443,528.13,2,8,7,134.1703,123.41,3.8301 |
| COc1c(CC(F)(F)F)cc(-n2ccc(O)nc2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12,3.23,,2.03544,520.1,2,8,6,127.0133,123.41,3.6382 |
| COc1cc(C)c2nc3[nH][nH]c(C)c-3c(=NC3CCOCC3)c2c1,3.33,,4.32531,326.17,2,4,2,92.4964,75.29,2.70094 |
| COc1cc(C)c2nc3n[nH]c(C)c3c(CN3CCCOCC3)c2c1,2.96,,20.736045,340.19,1,5,3,98.1337,63.27,2.95884 |
| COc1cc(-c2ccc3c(n2)[C@@H](C)N(c2cnn(CC(F)(F)F)c2)C3=O)cnc1OC,3.64,,10.1772,433.14,0,7,5,104.0785,82.37,3.641 |
| COC1CC(n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(=NCCN(C)C)[nH]c5)cc4c32)C1,3.41,,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,,16.53795,506.24,1,8,8,142.2488,97.77,4.369 |
| COc1cc(N2CCN(C(=O)[C@@H]3CCCC[C@H]3C(O)=NC3(C#N)CC3)[C@H](C)C2)ccc1C1CC1,3.59,0.081,63.6075,464.28,1,5,6,131.4468,89.16,4.42878 |
| COc1ccc(C(O)=NC2CC2)c(OC[C@@H](O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1,3.45,,38.1645,486.19,2,6,8,130.8726,83.75,4.025 |
| COc1ccc(C(SC[C@H](N)C(=O)O)(c2ccccc2)c2ccccc2)cc1,4.13,0.093,15.77466,393.14,2,4,8,113.8292,72.55,4.1322 |
| COc1ccc(-c2cc(O)nc(=S)n2CCN)c(OC)c1,1.55,0.7,7.37847,307.1,2,7,5,82.3202,82.53,1.96109 |
| COc1ccc(-c2ccc3c(N4CCOC[C@@H]4C)nc(N4CCOC[C@@H]4C)nc3n2)cc1C(=N)O,2.25,,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,,92.61252,465.24,1,9,5,130.4978,93.07,2.6429 |
| COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2C)cc1,1.11,,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,,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)cc1,0.62,0.00206,5.34303,402.17,4,7,5,103.5312,108.61,0.62142 |
| COc1ccc(N=C(C)O)c(OC[C@@H](N)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1,2.97,,8.90505,443.22,2,6,7,120.9992,89.54,3.618 |
| COC1CCC(n2nc(C)c(C(O)=N[C@@H](C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1,4.6,0.073,9.15948,490.26,2,6,7,135.3363,105.81,5.17004 |
| COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N3CCCNCC3)c3ccccc32)c2ccccc12,2.96,0.006,17.8101,465.17,1,5,4,128.2815,78.95,2.9628 |
| COc1ccc2c(c1)C[C@@H](C)N(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1,4.79,0.02,142.4808,379.21,1,3,6,112.6588,49.77,4.785 |
| COc1ccc2c(Cc3ccc(/C=C/C(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1,6.06,,58.5189,496.11,1,5,7,127.0728,85.97,6.0558 |
| COc1ccccc1C(O)=Nc1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1,3.71,,12.7215,483.23,1,7,5,143.6068,83.19,4.09082 |
| COc1nc(N2C[C@H]3C(=O)N(C)C(=N)N[C@@]3(c3ccc(F)cc3F)C2)nc(C)c1F,1.54,0.05,4.57974,420.15,2,6,3,100.6504,94.44,1.53899 |
| COc1ncc(C)cc1CC[C@@](O)(CC(=O)O)C(=O)O,0.62,,17.8101,283.11,3,5,7,68.6854,116.95,0.62162 |
| COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@@H](C)C3CCOCC3)c(=O)n2C)cn1,4.22,,55.9746,450.21,0,7,5,124.636,71.17,4.2233 |
| COCCN(C1(C(O)=NO)CN(C(=O)C(C)C)C1)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1,2.5,,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,,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,,15.01137,410.14,3,7,6,109.7744,112.99,3.1341 |
| COCCOC[C@H](CC1(CCCC1)C(=O)NC2CCC(CC2)C(=O)O)C(=O)OC3=CC4=C(CCC4)C=C3,3.86,0.2659,25.1834814,515.29,2,6,12,137.3295,111.16,4.07 |
| COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC,2.92,0.07,18.853263,393.17,1,7,10,111.9397,74.73,3.4051 |
| COCCOC1=C(C=CC(=C1)C2=CC=CC3=C2OC(=CC3=O)N4CCOCC4)NC(=O)CN5CCOCC5,,,111.058695,523.23,1,9,9,144.2117,102.71,2.5925 |
| COCCOC1=NC(=C2C(=N1)N(C(=O)N2)CC3=CC=CC(=C3)CC(=O)OC)N,,,318.0375,387.15,2,9,8,101.1961,134.35,0.4908 |
| COP(=O)(C(C(Cl)(Cl)Cl)O)OC,0.51,0.696,80.65431,255.92,1,4,3,47.9213,55.76,2.1609 |
| COP(=O)(OC)SCN1C2=C(C=C(C=N2)Cl)OC1=O,1.05,0.553,1091.5047,323.97,0,8,5,72.4945,83.56,2.7345 |
| COP(=S)(OC)OC1=CC=C(C=C1)[N+](=O)[O-],2.86,0.02832,36.103617,263.0,0,6,5,62.0274,70.83,2.4909 |
| COP(=S)(OC)OC1=NC(=C(C=C1Cl)Cl)Cl,4.31,,61.31763,320.89,0,5,4,68.198,40.58,3.9379 |
| COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2C1=O,2.78,0.0477,60.605226,316.99,0,6,5,77.703,55.84,2.4906 |
| COP(=S)(OC)SCN1C(=O)C2=CC=CC=C2N=N1,2.75,0.2137,83.020509,317.01,0,8,5,79.692,66.24,1.9995 |
| CS(=O)(=O)C1=C(C=C(C=C1)[C@@H](C[C@H]2CCC(=O)C2)C(=O)NC3=NC=CN=C3)Cl,1.96,0.48,15.927318,421.09,1,6,6,104.9295,106.09,3.0151 |
| CS(=O)(=O)C1=C(C=CC(=C1)C(F)(F)F)C(=O)C2=C(ON=C2)C3CC3,2.32,0.01655,51.954606,359.04,0,5,4,76.4643,77.24,3.2053 |
| CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)CCCC2=O)[N+](=O)[O-],0.78,0.3548,0.90119106,339.04,0,7,4,77.8917,128.49,1.1193 |
| CS(=O)(=O)N1CCC2=C(N=C(N=C21)N3CCOCC3)C4=CN=C(N=C4)N,0.52,,7.6329,377.13,1,9,3,96.3962,127.43,-0.3255 |
| CS(=O)(=O)OCCCCOS(=O)(=O)C,-0.52,1.0,3.536577,246.02,0,6,7,50.8256,86.74,-0.281 |
| CSC(=O)C1=C2C(=CC=C1)N=NS2,3.1,0.0232,2195.7309,209.99,0,5,1,55.2605,42.85,2.1945 |
| CSc1cn2c(-c3cn[nH]c3)cnc2c(=Nc2cc(C)ns2)[nH]1,3.35,0.006,126.45171,343.07,2,7,3,90.9794,87.02,2.77172 |
| Fc1ccc(-c2cnc3nnc(CSc4ncnc5n[nH]cc45)n3n2)cc1,2.28,,307.8603,379.08,1,9,4,95.2157,110.43,2.284 |
| N#Cc1cc(S(=O)(=O)N=c2nc[nH]s2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNCCC2CCNCC2)c1,7.23,0.00497,16.53795,719.2,3,9,11,182.4729,145.15,6.65188 |
| N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3nnc(O)c4ccccc34)c2)CC1,2.74,0.032,389.2779,450.18,1,7,4,127.5193,106.24,3.15528 |
| N=C(O)C(CCC1(N2CC(Oc3cccc(O)c3)C2)CCCC1)(c1ccccc1)c1ccccc1,5.02,,307.8603,470.26,3,4,9,138.5483,76.78,6.06977 |
| N=C(O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl,6.13,,7.6329,464.14,2,2,5,131.1055,47.32,7.18287 |
| N=C(O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1,3.85,,7.6329,343.17,3,3,4,104.2829,82.99,4.63687 |
| N=c1nc(C(=O)NCc2cccc3cccnc23)c2ccccc2[nH]1,2.69,0.036,88.54164,329.13,3,4,3,94.8616,94.52,2.52057 |
| N=c1nc2c(c[nH]1)ncn2CCC(CO)CO,-0.6,1.0,13.48479,237.12,4,6,5,60.012,110.81,-0.77023 |
| NC1(C(O)=NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,2.23,0.22,38.1645,384.15,3,5,4,107.4739,103.42,3.0657 |
| O=C(c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CC[C@H](O)C1,2.9,,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,,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,,35.6202,500.21,2,6,6,133.5521,82.47,3.8811 |
| O=C(O)/C=C/c1ccc(C2c3ccc(O)cc3CCN2c2ccc(OC(F)(F)F)cc2)cc1,5.54,0.0006,27.9873,455.13,2,4,5,117.2366,70.0,5.5407 |
| O=C(O)/C=C/c1ccc(C2c3ccc(O)cc3CCN2c2ccccc2)cc1,4.64,0.012,170.4681,371.15,2,3,4,110.5536,60.77,4.6421 |
| O=C(O)/C=C/c1ccc(C2c3ccc(O)cc3CCN2Cc2ccccc2)cc1,4.64,0.007,381.645,385.17,2,3,5,113.6176,60.77,4.6377 |
| O=C(O)/C=C/c1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc(O)ccc23)cc1,5.75,,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,,20.3544,466.1,1,4,6,120.5208,76.74,6.0472 |
| O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(O)=Nc3ccccc3)cc2)CC1,6.7,,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,,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,,19.33668,452.21,2,3,5,135.8896,74.82,7.1506 |
| OC(=NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cnc(O)c2ccccc12,3.47,0.02,10.1772,489.12,3,6,7,129.9994,98.41,4.4561 |
| OC(=NC1CC1)c1ccc(F)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.58,,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,,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,,13.23036,456.18,2,5,7,124.3206,74.52,4.0164 |
| OC(=Nc1ccc(N2CCN(C(O)=Nc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F,5.34,,42.99867,577.18,2,7,5,145.5936,113.82,5.7361 |
| OCCN=C(O)c1c(O)nc2c(ncc3c2ccn3Cc2ccc(F)cc2)c1O,1.49,,7.37847,396.12,4,7,5,104.9842,123.99,2.48 |
| O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3F)c2-c2ccncn2)CC1,1.0,,7.6329,415.12,2,5,4,105.6585,95.0,3.0245 |
| Cc1ccc([N+](=O)[O-])cc1,2.37,0.2659,49.155876,137.05,0,2,1,37.8334,43.14,1.90322 |
| Cc1ccc(N(C)C)cc1,2.81,0.05498,51.852834,135.1,0,1,1,45.506,3.24,2.06102 |
| COC(=O)c1ccc(O)cc1,1.96,0.07056,273.51225,152.05,1,3,1,39.4463,46.53,1.1788 |
| CCC(C)c1ccc(O)cc1,3.08,0.0608,48.418029,150.1,1,1,2,46.8128,20.23,2.9057 |
| CC(C)c1cccc(C(C)C)c1,4.12,0.01237,19.8150084,162.14,0,0,2,54.62,0.0,3.9334 |
| COc1ccc([N+](=O)[O-])cc1N,1.47,0.3359,30.607929,168.05,1,4,2,44.0608,78.39,1.1856 |
| Cc1ccc([N+](=O)[O-])cc1N,1.87,,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-07,984.6441,190.95,0,2,1,43.1164,43.14,2.9016 |
| Cc1ccc([N+](=O)[O-])cc1C,2.91,,1155.1122,151.06,0,2,1,42.5704,43.14,2.21164 |
| Cc1ccc2nc(C(=O)O)[nH]c2c1,0.68,,24.857811,176.06,2,2,1,47.79,65.98,1.56952 |
| CCC(C)(C)OC,1.73,0.8097,26.96958,102.1,0,1,2,31.379,9.23,1.8214 |
| Nc1c(Cl)cc([N+](=O)[O-])cc1Cl,2.8,,11.2814262,205.96,1,3,1,47.5288,69.16,2.4838 |
| Cc1ccn2nc(S(=O)(=O)Nc3c(F)cccc3F)nc2n1,1.61,0.01727,19.1356803,325.04,1,6,3,72.6855,89.25,1.51172 |
| O=[N+]([O-])c1ccccc1,1.85,0.3844,20.7818424,123.03,0,2,1,33.0964,43.14,1.5948 |
| O=C(OC1Cc2c(O)cc(O)cc2OC1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1,1.99,0.15,343.4805,458.08,8,11,3,108.9209,197.37,2.2332 |
| CC(C)(C)NC(=O)C1CCC2C3CCC4NC(=O)C=CC4(C)C3CCC12C,3.03,0.095,11.44935,372.28,2,2,1,106.8424,58.2,3.8145 |
| CSC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C(=O)SC)c1CC(C)C,4.75,,33.711975,401.05,0,5,5,88.429,47.03,5.2429 |
| OC(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cc(Cl)cc12)C1CCCCN1,3.77,0.32,82.155447,412.08,2,3,2,87.3585,45.15,5.1013 |
| CCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1,1.59,0.01566,2.7452997,410.1,3,10,7,97.6644,161.5,0.609 |
| CCN(CC)C(=S)SSC(=S)N(CC)CC,3.88,0.08601,72.410778,296.05,0,4,4,86.22,6.48,3.6212 |
| CN(C)C(=S)SC(=S)N(C)C,0.94,0.6276,45.950058,208.02,0,3,0,60.161,6.48,1.4126 |
| CC12CCC(=O)C=C1C=CC1C2CCC2(C)C1CCC21CCC(=O)O1,2.68,,16.817823,340.2,0,3,0,94.673,43.37,4.3701 |
| Cc1cc(N=Nc2ccccc2C)ccc1N,3.78,0.00696,17.530227,225.13,1,3,2,70.9464,50.74,4.30104 |
| C=CCc1ccc(O)c(OC)c1,2.27,0.1922,263.58948,164.08,1,2,3,48.5598,29.46,2.1293 |
| Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2,4.36,0.000941,55.592955,441.16,2,6,5,120.2305,84.86,4.37426 |
| Oc1ccc(Cl)cc1Cc1cc(Cl)ccc1O,4.26,0.0045,33.58476,268.01,2,2,2,69.0396,40.46,3.9954 |
| CC(C)(C)c1ccc(O)c(C(C)(C)C)c1,5.19,0.144,6.411636,206.17,1,1,0,65.5068,20.23,3.9872 |
| CCc1ccc(O)c(C(C)(C)C)c1,3.81,0.0454,259.5186,178.14,1,1,1,56.1848,20.23,3.2521 |
| CC(C)(C)c1ccc(CSc2cnn(C(C)(C)C)c(=O)c2Cl)cc1,6.37,,162.657099,364.14,0,4,3,103.206,34.89,5.2415 |
| CCOP(=O)(OCC)Oc1cc(C)nc(C(C)C)n1,2.07,0.3269,88.083666,288.12,0,6,7,72.3445,70.54,3.46832 |
| CCOP(=S)(Oc1cnc(C(C)(C)C)nc1)OC(C)C,3.54,,57.602952,318.12,0,6,6,83.492,53.47,3.8389 |
| Clc1cc(Cl)c(Cl)cc1Cl,4.62,0.000993,22.4967006,213.89,0,0,0,46.482,0.0,4.3002 |
| Cc1ccc(C)c(O)c1,2.33,,85.99734,122.07,1,1,0,37.5808,20.23,2.00904 |
| Nc1ccc(Cl)cc1N,1.28,0.373,80.39988,142.03,2,2,0,40.2768,52.04,1.5044 |
| Cc1ccc(N)cc1Cl,1.93,0.145,166.14279,141.03,1,1,0,40.6014,26.02,2.23062 |
| CC(COc1ccc(Oc2ccccc2)cc1)Oc1ccccn1,4.2,0.000907,42.896898,321.14,0,4,7,92.78,40.58,4.7202 |
| Cc1ccc(C)c(C)c1,3.63,0.1556,23.712876,120.09,0,0,0,40.653,0.0,2.61186 |
| Cc1ccccc1O,1.95,0.38,69.917364,108.06,1,1,0,32.8438,20.23,1.70062 |
| CCOC(=O)C1CC(=O)C(C(=O)C2CC2)C(=O)C1,1.6,0.137,9.719226,252.1,0,5,4,60.592,77.51,0.693 |
| O=c1[nH]c2cc(Cl)ccc2o1,1.41,,27.885528,168.99,1,2,0,41.8447,46.0,1.7745 |
| c1ccc2scnc2c1,2.01,,48.08727,135.01,0,2,0,39.62,12.89,2.2963 |
| COc1nn(CSP(=S)(OC)OC)c(=O)s1,2.2,0.2685,9.9838332,301.96,0,9,6,68.82,62.58,1.5214 |
| CC(CN=Cc1ccccc1O)N=Cc1ccccc1O,3.07,,150.546231,282.14,2,4,5,85.7306,65.18,3.0243 |
| C=CCc1ccc2c(c1)OCO2,2.06,0.01789,35.925516,162.07,0,2,2,46.466,18.46,2.1438 |
| CCS(=O)(=O)c1ccc2oc(-c3ccc4ccccc4c3)nc2c1,3.6,0.01,6.86961,337.08,0,4,3,94.6778,60.17,4.4416 |
| CCOc1ccc2nc(N)sc2c1,1.52,,30.582486,194.05,1,4,2,55.2014,48.14,2.2772 |
| Nc1cc(C(F)(F)F)c(-c2cc(N3CCOCC3)nc(N3CCOCC3)n2)cn1,2.42,,7.6329,410.17,1,8,3,100.7414,89.63,1.8128 |
| CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1,2.9,0.1086,3.9131334,291.11,1,4,5,77.2588,50.94,2.8654 |
| CCCCC(CC)C(=O)OCCOCCOCCOC(=O)C(CC)CCCC,3.6,,57.552066,402.3,0,6,19,110.168,71.06,4.5388 |
| CCCCOC(=O)c1ccc(O)cc1,3.56,0.04157,99.99099,194.09,1,3,4,53.2973,46.53,2.3491 |
| O=C(OCc1ccccc1)c1ccc(O)cc1,3.56,0.00674,1610.5419,228.08,1,3,3,63.6683,46.53,2.7492 |
| CCCOC(=O)c1ccc(O)cc1,3.04,0.07639,96.6834,180.08,1,3,3,48.6803,46.53,1.959 |
| COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1,1.89,,26.384391,419.09,2,7,6,91.2742,123.17,2.19392 |
| CCOc1ccccc1C(N)=O,1.14,0.5,3.30759,165.08,1,2,3,46.1289,52.32,1.1842 |
| CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCC(C)CC3)cc2)C1=O,3.03,0.005,9.7090488,490.22,3,5,7,128.5219,124.68,3.074 |
| O=c1ccc2ccc(O)cc2o1,1.58,,125.94285,162.03,1,3,0,44.1488,50.44,1.4986 |
| C=CCc1ccc(OC)c(OC)c1,2.44,0.1416,67.576608,178.1,0,2,4,53.447,18.46,2.4323 |
| c1ccc(-c2ccccc2)cc1,4.01,0.01557,36.078174,154.08,0,0,1,51.878,0.0,3.3536 |
| CCCCN(CCCC)N=O,2.63,0.2602,28.292616,158.14,0,2,7,47.184,32.67,2.57 |
| CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(Cl)cc4)cc23)c1F,4.1,0.01,16.817823,489.07,2,4,7,124.0307,91.92,5.5442 |
| Nc1nc(N)nc(-c2ccccc2)n1,1.36,0.343,3.002274,187.09,2,5,1,54.0878,90.71,0.703 |
| Cc1ccc2ncccc2c1,2.57,0.101,340.9362,143.07,0,1,0,46.48,12.89,2.54322 |
| Nc1ccc2ccccc2c1,2.28,0.1099,47.06955,143.07,1,1,0,48.3604,26.02,2.422 |
| CCOc1ccc2c(c1)C(C)=CC(C)(C)N2,3.11,0.01069,38.571588,217.15,1,2,2,68.9637,21.26,3.6927 |
| CC1(CCCC2=CC(=O)OC3=NC(=O)NC(=O)C23)CC1,1.31,,7.6329,276.11,1,4,4,69.8307,84.83,1.7045 |
| CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C)CC4)cc3C2)c(O)cc1O,1.91,0.36,59.638392,409.24,2,5,4,116.6541,67.25,3.1246 |
| c1ccc2ncccc2c1,2.03,0.2036,98.20998,129.06,0,1,0,41.743,12.89,2.2348 |
| CN(C)c1ccc(C(=O)c2ccc(N(C)C)cc2)cc1,3.87,0.00959,99.73656,268.16,0,3,4,84.9705,23.55,3.0496 |
| c1ccc(Nc2cccc3ccccc23)cc1,4.2,0.006962,147.31497,219.1,1,1,2,73.6727,12.03,4.5834 |
| Cc1cccc2ccccc12,3.87,,1127.1249,142.08,0,0,0,48.685,0.0,3.14822 |
| CN(C)CCNC(=O)c1cccn2c(=O)c3cc4ccccc4cc3nc12,2.24,,12.6553482,360.16,1,5,4,107.3612,66.71,2.2923 |
| CCC1(C2=NCCN2)Cc2ccccc2O1,2.23,,7.6329,216.13,1,3,2,64.1007,33.62,1.772 |
| CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1,2.94,0.08429,41.72652,288.11,0,4,6,78.29,54.5,3.58328 |
| Cc1ccc(C(C)(C)C)c(O)c1,3.34,0.0264,91.5948,164.12,1,1,0,51.5438,20.23,2.99812 |
| CC(C)(C)c1cc(O)c(C(C)(C)C)cc1O,4.59,1.83e-07,297.6831,222.16,2,2,0,67.1716,40.46,3.6928 |
| Cc1ccccc1COC1CC2(C(C)C)CCC1(C)O2,4.62,,71.672931,274.19,0,2,4,80.666,18.46,4.24782 |
| Cc1cccc(C)c1N,1.84,0.4311,22.796928,121.09,1,1,0,40.3284,26.02,1.88564 |
| Clc1cccc(Cl)c1Cl,4.08,0.01567,17.7693912,179.93,0,0,0,41.472,0.0,3.6468 |
| CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl,4.99,,1099.1376,423.12,0,5,8,105.376,72.91,4.3351 |
| CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1,4.59,0.032,73.377612,559.19,2,8,8,153.0714,95.09,5.3544 |
| CN1CCCC1=O,-0.46,0.888,0.52946883,99.07,0,1,0,26.871,20.31,0.2386 |
| CCC(Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1-c1ccccc1,2.46,0.16,13.357575,415.16,2,7,5,115.6364,101.38,3.7543 |
| c1ccc2c(c1)Cc1ccccc1-2,4.18,0.01567,30.735144,166.08,0,0,0,54.684,0.0,3.2578 |
| COP(=S)(OC)SCn1nnc2ccccc2c1=O,2.75,0.2137,83.020509,317.01,0,8,5,79.692,66.24,1.9995 |
| COc1ccc(CN(C(=O)C(N)Cc2c(C)cc(C(N)=O)cc2C)C(C)c2ncc(-c3ccccc3)[nH]2)cc1C(=O)O,1.82,,4.808727,569.26,4,6,11,159.0553,164.63,4.15904 |
| OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F,0.5,0.7109,4.6611576,306.1,1,7,5,70.2988,81.65,0.7358 |
| O=NN(c1ccccc1)c1ccccc1,3.13,0.04368,21.0871584,198.08,0,2,3,60.818,32.67,3.5061 |
| CCCCOC(=O)c1ccccc1C(=O)OCc1ccccc1,4.82,3.22e-06,1086.4161,312.14,0,4,7,87.194,52.6,4.0005 |
| CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1,4.79,0.01614,107.165916,352.13,0,2,4,104.0355,33.2,5.4257 |
| C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1,3.7,0.02893,17.7057837,315.1,0,3,4,83.708,30.71,1.9885 |
| Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O,4.81,,10.278972,348.13,1,3,4,98.8178,55.12,4.31242 |
| Clc1ccc(COc2ccc(Br)cc2CN2CCOCC2)cc1,3.35,,139.809285,395.03,0,3,5,96.022,21.7,4.5137 |
| COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC,4.8,0.003,17.199468,501.17,2,6,8,136.6894,98.78,5.5408 |
| CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,6.81,2.71e-06,70.47711,334.21,0,4,12,95.291,52.6,5.1608 |
| CCCCOC(=O)c1ccccc1C(=O)OCCCC,4.61,0.028,108.13275,278.15,0,4,8,76.823,52.6,3.6004 |
| CC(C)COC(=O)c1ccccc1C(=O)OCC(C)C,4.11,0.000435,877.7835,278.15,0,4,6,76.683,52.6,3.3122 |
| CCOC(=O)c1ccccc1C(=O)OCC,2.44,0.19,108.13275,222.09,0,4,4,58.355,52.6,2.04 |
| CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21,2.19,0.017,5.9434848,300.07,1,3,1,82.9498,52.9,2.4722 |
| O=C1Nc2ccc(Cl)cc2C(c2ccccc2Cl)=NC1O,2.39,0.09,1.88252757,320.01,2,3,1,83.1795,61.69,3.1013 |
| CC#CC1(O)CCC2C3CCC4=CC(=O)CCC4=C3C(c3ccc(N(C)C)cc3)CC21C,4.81,0.0167,84.47076,429.27,1,3,2,129.4318,40.54,5.4065 |
| CCC(c1ccc(O)cc1)C(CC)c1ccc(O)cc1,4.27,0.00772,35.6202,270.16,2,2,5,82.2776,40.46,4.7852 |
| Nc1nnc(-c2cccc(Cl)c2Cl)c(N)n1,2.57,0.45,3.56202,255.01,2,5,1,64.1078,90.71,2.0098 |
| C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1,4.1,0.003404,72.029133,394.14,0,6,3,105.9045,63.22,3.7033 |
| Cn1cnc2c1c(=O)[nH]c(=O)n2C,-0.77,0.955,1007.5428,180.06,1,5,0,46.5757,72.68,-1.0397 |
| CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1Cl)n1cncn1,4.3,0.01947,6.5821041,325.07,1,4,3,86.1128,50.94,3.99 |
| CC1CC2C(C(O)CC3(C)C2CCC3(O)C(=O)CO)C2(C)C=CC(=O)C=C12,1.72,0.23,13.8715236,374.21,3,5,2,99.5954,94.83,1.8036 |
| CCNc1nc(NC(C)C)nc(SC)n1,2.98,0.003952,80.170893,227.12,2,6,5,64.5304,62.73,1.8456 |
| Cc1cccc([N+](=O)[O-])c1C,2.83,3.21e-08,1330.6689,151.06,0,2,1,42.5704,43.14,2.21164 |
| c1cc2c3c(cccc3c1)CC2,3.92,0.04533,12.3296778,154.08,0,0,0,51.356,0.0,2.9384 |
| COC(=O)c1ccccc1CS(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,2.29,0.00905,4.198095,410.09,2,9,7,97.6957,145.81,0.9319 |
| CC(=O)OC1CC(C)OC(C)O1,1.3,,2195.7309,174.09,0,4,1,41.265,44.76,1.047 |
| O=[N+]([O-])c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,4.64,,2083.7817,292.84,0,2,1,58.1464,43.14,4.8618 |
| Cc1ccc(-c2nc3ccc(C)cn3c2CC(=O)N(C)C)cc1,3.45,0.08,8.3224053,307.17,0,3,3,92.5,37.61,3.24884 |
| CCC(C)(CC)c1cc(NC(=O)c2c(OC)cccc2OC)on1,3.94,0.0718,45.03411,332.17,1,5,7,91.9362,73.59,4.0218 |
| COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1,1.1,0.02305,37.095894,401.06,2,8,7,93.1132,132.4,1.31662 |
| O=C(O)c1ccccc1C(c1ccc(O)cc1)c1ccc(O)cc1,2.61,0.00918,4.706955,320.1,3,3,4,90.5599,77.76,3.9762 |
| CC1(C)CON(Cc2ccccc2Cl)C1=O,2.5,0.1734,7.7295834,239.07,0,2,2,61.735,29.54,2.64 |
| CCCCCCCCCCCCCC[PH](CCCC)(CCCC)CCCC,8.16,,42.48981,400.42,0,0,22,133.585,0.0,9.8377 |
| CCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl,4.53,,25.2267345,366.09,1,5,9,88.4354,74.44,4.3906 |
| CCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(C(=O)O)c1,1.45,0.2895,5.9816493,289.14,2,4,4,78.497,91.65,1.6333 |
| CC(C)C1(C)N=C(c2nc3ccccc3cc2C(=O)O)NC1=O,1.86,0.1513,6.2513451,311.13,2,4,3,86.625,91.65,2.2241 |
| CC(C)C1(C)N=C(c2ncccc2C(=O)O)NC1=O,0.22,0.9231,0.98566182,261.11,2,4,3,69.119,91.65,1.0709 |
| FCC(F)(F)F,0.83,0.8572,0.2569743,102.01,0,0,0,12.03,0.0,1.5182 |
| COc1cccc(Nc2c(C(N)=O)cnc3c(C)cc(S(=O)(=O)c4cccc(C(=O)N(C)C)c4)cc23)c1,3.54,0.243,51.013215,518.16,2,7,7,141.1859,131.69,3.92892 |
| CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl,3.9,0.041,41.268546,313.07,1,4,6,79.9058,50.94,3.6629 |
| Cc1cc(C(C)(C)c2ccc(O)c(C)c2)ccc1O,3.87,,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)c1,7.15,0.00598,47.57841,363.96,2,2,2,88.3816,40.46,6.0373 |
| CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1,6.66,0.00107,128.48715,539.76,2,2,2,99.1416,40.46,6.4737 |
| CCOC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1,5.2,0.00968,86.25177,382.14,0,3,1,106.948,42.43,4.8878 |
| C#CC1(O)CCC2C3CCC4=CC(=O)CCC4C3CCC21CC,3.07,0.0369,25.163127,312.21,1,2,1,90.4928,37.3,3.8826 |
| CCC(C)(C)c1cc(O)c(C(C)(C)CC)cc1O,4.91,0.0166,29.00502,250.19,2,2,4,76.4056,40.46,4.473 |
| O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Nc1ncc(C(F)(F)F)cc1Cl,4.01,0.004357,62.996868,463.95,1,6,4,87.2945,111.2,5.986 |
| Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,6.5,,63.124083,418.06,0,2,4,81.559,26.3,5.55182 |
| COc1ccc(CCOC2CCCCC2N2CCC(O)C2)cc1OC,3.43,0.58,16.436178,349.23,1,5,7,97.4428,51.16,2.6407 |
| CCC(C)=O,0.29,0.8744,129.403098,72.06,0,1,1,20.972,17.07,0.9854 |
| Clc1ccc(C(c2ccccc2Cl)C(Cl)(Cl)Cl)cc1,6.92,1.59e-08,38.92779,351.91,0,0,2,85.037,0.0,6.4955 |
| CC(Cl)CCl,1.99,0.5441,145.508517,111.98,0,0,1,26.035,0.0,1.8525 |
| CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,1.0,0.58,15.8535333,303.1,0,5,2,75.276,64.43,1.7737 |
| CC1=CC(=O)CC(C)(C)C1,1.71,,47.57841,138.1,0,1,0,41.779,17.07,2.3218 |
| CC1C(c2ccc(Cl)cc2)SC(=O)N1C(=O)NC1CCCCC1,2.9,,280.89072,352.1,1,3,2,93.8857,49.41,4.9807 |
| CCCCSP(=O)(SCCCC)SCCCC,5.7,0.06651,318.29193,314.1,0,4,12,89.7045,17.07,6.6944 |
| O=C1OCC(Cc2cccc(O)c2)C1Cc1cccc(O)c1,2.81,0.0121,353.6577,298.12,2,4,4,81.5606,66.76,2.6722 |
| CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC,4.37,0.00942,664.0623,402.23,0,8,15,101.332,105.2,3.0984 |
| COC(=O)C=C(C)OP(=O)(OC)OC,0.13,0.674,11.95821,224.04,0,6,5,48.4825,71.06,1.4807 |
| C=CC(=O)Nc1ccc(OC)cc1,1.37,,27.274896,177.08,1,2,3,51.8207,38.33,1.8197 |
| C=CC(=O)Nc1ccc(C)cc1,1.74,,54.397134,161.08,1,1,2,50.0057,29.1,2.11952 |
| [Na+].[O-][Cl+][O-],-0.259,,191.84022,89.95,0,2,0,0.0,46.12,-5.374 |
| CCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(C(F)(F)F)cc2Cl)ccc1[N+](=O)[O-],4.81,,3.256704,461.05,0,7,7,101.1349,104.97,5.1677 |
| CCC(C)(c1ccc(O)cc1)c1ccc(O)cc1,3.77,0.01823,90.729738,242.13,2,2,3,72.9586,40.46,3.8138 |
| Oc1c(Cl)cc(Cl)c2cccnc12,2.5,,14.7518514,212.97,1,2,0,53.4278,33.12,3.2472 |
| CCCCC1(CC)C(=O)NC(=O)NC1=O,1.73,0.6,4.83417,212.12,2,3,4,53.9304,75.27,0.939 |
| CC(C)(C)c1ccc(N)cc1,2.7,0.155,27.22401,149.12,1,1,0,49.5544,26.02,2.5663 |
| CC(C)=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C,4.73,,95.66568,331.18,0,4,4,88.498,63.68,2.9649 |
| Cn1nc(CO)nc1NCCCOc1cccc(CN2CCCCC2)c1,1.63,0.96,27.9873,359.23,2,7,9,101.0975,75.44,2.1743 |
| O.c1ccc([Sn](c2ccccc2)c2ccccc2)cc1,5.13,,19.7157807,369.03,0,0,3,87.5958,31.5,1.3781 |
| NCC1(c2cccs2)CCCCC1,2.54,,2.7198567,195.11,1,2,2,58.1364,26.02,2.9087 |
| CCCC(C)C1(CC)C(=O)N=C(O)NC1=O,2.1,0.39,1.8395289,226.13,2,2,4,60.0095,78.76,1.3894 |
| CC(C)(C)C(O)C(Cc1ccc(Cl)cc1)n1cncn1,3.2,0.1538,18.166302,293.13,1,4,4,79.6768,50.94,3.1223 |
| CNCC(O)CC12CCC(c3ccccc31)c1ccccc12,3.64,0.19,7.7270391,293.18,2,2,4,89.2915,32.26,3.1822 |
| ClC1=C(Cl)C2(Cl)C3C(Cl)C=CC3C1(Cl)C2(Cl)Cl,6.1,0.04333,11.6376282,369.82,0,0,0,76.098,0.0,5.2415 |
| CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCOCC3)cc2OC)ncc1Cl,3.6,,41.268546,468.17,3,8,7,129.4656,100.64,3.822 |
| FC(F)(Cl)C(F)(Cl)Cl,3.16,0.3622,0.64218132,185.9,0,0,1,26.345,0.0,2.9189 |
| CCCN(CCC)C(=O)SCC,3.21,,204.459948,189.12,0,2,5,55.683,20.31,2.9815 |
| Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C,4.67,,2.18580813,465.3,3,6,7,139.2368,87.38,5.63094 |
| FC(F)(Cl)Cl,2.16,0.773,0.64218132,119.93,0,0,0,16.653,0.0,2.0143 |
| Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,3.14,,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)C1c1cccc2nonc12,4.28,0.04,45.7974,371.15,0,8,4,97.088,103.88,2.7957 |
| FC(F)(F)Br,1.86,0.838,12.8436264,147.91,0,0,0,14.982,0.0,1.9011 |
| C[As](C)(=O)O,0.74,0.9058,0.50275368,137.97,1,1,0,20.3873,37.3,0.111 |
| COC(=O)C1C(C#N)=NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1,2.39,0.013,5495.688,385.13,0,8,5,98.3194,131.89,2.67138 |
| 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,5.02,0.001515,30.353499,498.95,1,2,7,53.7912,60.16,4.2418 |
| COc1nc(C)nc(Cl)c1NC1=NCCN1,0.9,0.93,7.6329,241.07,2,6,2,62.2584,71.43,0.81812 |
| C=C(Cl)Cl,2.13,0.428,314.22105,95.95,0,0,0,20.846,0.0,1.9352 |
| O=C(O)C1(c2ccc(-c3ccc(Cl)c(Cl)c3)c(F)c2)CC1,4.76,,98.97327,324.01,1,1,3,80.4038,37.3,4.9157 |
| CC,1.81,,381.645,30.05,0,0,0,11.348,0.0,1.0262 |
| COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,2.2,0.08599,5.9002317,381.07,2,9,5,88.2377,149.47,0.48562 |
| CC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1,4.21,0.006078,636.83829,397.06,1,6,10,100.8155,64.63,3.7726 |
| CCCC(=NOCC)C1C(=O)CC(CC(C)SCC)CC1=O,4.38,0.05472,30.200841,327.19,0,5,9,92.408,55.73,3.8751 |
| O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,3.28,0.055,134.746128,395.16,1,5,5,108.7232,75.17,2.4238 |
| CCCCCCCCN(C)C,2.67,0.5627,89.406702,157.18,0,1,7,51.93,3.24,2.9085 |
| CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,6.06,,103.55301,262.23,1,1,0,84.2068,20.23,5.2847 |
| COP(=S)(OC)SCN1C(=O)c2ccccc2C1=O,2.78,0.0477,60.605226,316.99,0,6,5,77.703,55.84,2.4906 |
| CSc1nc(NC(C)C)nc(NC(C)C)n1,3.51,,91.035054,241.14,2,6,5,69.1254,62.73,2.2341 |
| Cc1ccc2c(Cl)cc(Cl)c(O)c2n1,2.95,,25.0460892,226.99,1,2,0,58.1648,33.12,3.55562 |
| O=C(OC1C[N+]2(CCCOc3ccccc3)CCC1CC2)C(O)(c1cccs1)c1cccs1,3.57,,162.8352,484.16,1,6,9,130.5232,55.76,4.6668 |
| Nc1ccccc1NC(=O)c1ccc(CNc2nccc(-c3cccnc3)n2)cc1,3.47,,19.08225,396.17,3,6,6,117.8393,105.82,3.9852 |
| ClC(Cl)=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1,6.73,1.62e-06,506.3157,315.94,0,0,2,80.632,0.0,6.1879 |
| CCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1,4.3,0.00327,58.77333,301.13,1,4,7,83.4777,56.79,3.6038 |
| COCC(O)Cn1c(=O)cnn(-c2ccc(Cl)c(C(=O)NCC3(O)CCCCCC3)c2)c1=O,2.01,0.005,7.6329,480.18,3,9,8,121.9718,135.68,0.87 |
| COc1ccc(C(c2ccc(OC)cc2)C(Cl)(Cl)Cl)cc1,5.08,0.0171,31.80375,344.01,0,2,4,88.121,18.46,5.2059 |
| CC(Cl)(Cl)Cl,2.49,0.6658,0.30607929,131.93,0,0,0,25.964,0.0,2.3765 |
| O=C(NCCN1CCOCC1)c1ccc(Cl)cc1,1.22,0.77,7.6329,268.1,1,3,4,71.0442,41.57,1.402 |
| CCC(=O)Nc1ccc(Cl)c(Cl)c1,3.07,0.0713,28.75059,217.01,1,1,2,55.3827,29.1,3.3419 |
| CCC1(c2ccccc2)NC(=O)N(C)C1=O,1.69,,3.56202,218.11,1,2,2,59.7127,49.41,1.4735 |
| CCNC(=O)OC1CCN(c2nncc3cc(OC)c(OC)cc23)CC1,1.81,0.08,164.285451,360.18,1,7,5,98.0347,85.81,2.3619 |
| Nc1c(Cl)c(F)nc(OCC(=O)O)c1Cl,1.68,0.09194,4.5568413,253.97,2,4,3,51.7582,85.44,1.5731 |
| CC(C)N1C(=O)N(c2ccccc2)CSC1=NC(C)(C)C,4.3,0.0003605,46.993221,305.16,0,3,2,90.938,35.91,4.1822 |
| OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1,4.36,0.04,18.8252757,437.17,1,5,6,113.5978,29.95,4.3081 |
| CNC(=O)C=C(C)OP(=O)(OC)OC,-0.2,0.898,3.791007,223.06,1,5,5,50.5332,73.86,1.0537 |
| O=C(Nc1ccc(Cl)c(S(=O)(=O)N2CCNCC2)c1O)Nc1cccc(F)c1Cl,0.16,,7.6329,462.03,4,5,4,108.7967,110.77,3.076 |
| CCCOCC(=Nc1ccc(Cl)cc1C(F)(F)F)n1ccnc1,1.4,0.00839,49.86828,345.09,0,4,5,82.284,39.41,4.5602 |
| CC(C)C(=O)OCC(C)(C)C(OC(=O)C(C)C)C(C)C,4.78,9.42e-07,25.315785,286.21,0,4,7,79.134,52.6,3.4356 |
| CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0.25,0.62,7.6329,233.04,1,4,1,49.6736,91.75,-0.795 |
| O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,3.2,0.02755,68.365341,247.05,2,2,2,68.3304,54.02,3.379 |
| CCCN(CCOc1c(Cl)cc(Cl)cc1Cl)C(=O)n1ccnc1,4.1,0.02237,41.72652,375.03,0,4,6,91.852,47.36,4.6024 |
| ClC(Cl)Cl,1.97,0.5672,118.233621,117.91,0,0,0,21.347,0.0,1.9864 |
| CC(C)O,0.05,0.9214,2.8038186,60.06,1,1,0,17.3548,20.23,0.3871 |
| CO,-0.77,0.9449,2.25577638,32.03,1,1,0,8.1428,20.23,-0.3915 |
| CC1(C)CNC(=NN=C(C=Cc2ccc(C(F)(F)F)cc2)C=Cc2ccc(C(F)(F)F)cc2)NC1,2.31,1.37e-08,11.144034,494.19,2,2,5,125.6124,48.78,6.3818 |
| CN1CCN(C(=O)c2cc3cc(Cl)sc3[nH]2)CC1,1.62,,13.6145493,283.05,1,3,1,74.5862,39.34,2.2704 |
| CC1CC(C)C(=O)C(C(O)CC2CC(=O)NC(=O)C2)C1,0.55,0.629,4.427082,281.16,2,4,3,72.5565,83.47,1.0415 |
| CC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1,3.7,0.01882,36.052731,323.11,1,2,4,81.6032,38.33,4.7449 |
| O=CNc1cc(C(O)CNCCc2ccc(NCC(O)c3ccccc3)cc2)ccc1O,1.26,,7.6329,435.22,6,6,12,125.6605,113.85,2.9717 |
| CCOc1cc2ccccc2oc1=O,1.82,0.22,66.1518,190.06,0,3,2,53.653,39.44,2.1917 |
| CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,2.34,0.04,3.3686532,270.1,2,3,5,69.8072,75.27,1.78302 |
| CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1,5.24,0.001,5.0886,366.27,0,3,10,114.186,15.71,4.8302 |
| CCCCOCCOC(=O)COc1nc(Cl)c(Cl)cc1Cl,3.18,,2183.0094,355.01,0,5,9,81.448,57.65,3.7805 |
| C1CN(CCOCCN2CCOCC2)CCO1,0.02,1.0,6.5464839,244.18,0,5,6,65.337,34.17,-0.3326 |
| CCO,-0.31,0.9338,50.835114,46.04,1,1,0,12.7598,20.23,-0.0014 |
| O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl,3.71,0.017,0.01679238,311.01,3,3,4,79.1913,69.56,4.0697 |
| CN(CCCC(=O)c1cccnc1)N=O,1.08,0.9647,11.5460334,207.1,0,4,6,56.2265,62.63,1.6577 |
| Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1,3.6,,73.7847,464.21,3,8,7,130.2681,102.07,3.50322 |
| CCOC(C)(C)C,1.48,0.7626,7.7015961,102.1,0,1,1,31.379,9.23,1.8214 |
| CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,3.46,7.42e-08,2208.4524,242.07,0,3,4,62.792,35.53,3.0605 |
| Clc1ccc(Cl)c(Cl)c1Cl,4.58,,82.43532,213.89,0,0,0,46.482,0.0,4.3002 |
| Nc1ccccc1C(=O)Oc1ccc2ccccc2c1,3.48,0.00653,2152.4778,263.09,1,3,2,79.7609,52.32,3.6412 |
| CCCCCCCCCC[N+](C)(C)Cc1ccccc1.[Cl-],3.16,0.0104,160.54533,311.24,0,0,11,89.7314,0.0,2.4077 |
| Oc1ccc2c(c1)-c1ccccc1C2,3.19,0.02488,52.310808,182.07,1,1,0,56.3488,20.23,2.9634 |
| CNC(=O)Oc1cccc2ccccc12,2.36,0.6922,69.383061,201.08,1,2,1,59.0317,38.33,2.558 |
| CCCCCC(=O)OC1(C(C)=O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,5.32,0.0175,496.1385,428.29,0,4,6,120.356,60.44,5.9696 |
| CC(C)OC(=O)C1=CN(C(=O)c2ccc(F)c(F)c2)CC(C)(C)c2c1[nH]c1ccccc21,5.0,,36.103617,438.18,1,3,3,117.9242,62.4,5.1722 |
| COP(=O)(OC)OC=C(Cl)Cl,1.43,1.18e-07,219.82752,219.95,0,4,4,42.4985,44.76,2.6804 |
| Nc1cc(Cl)cc(Cl)c1,2.9,0.0522,219.06423,160.98,1,1,0,40.8744,26.02,2.5756 |
| CCCCCCOC(=O)c1ccccc1O,3.19,,486.97902,222.13,1,3,6,62.5313,46.53,3.1293 |
| CC(CS)C(=O)N1CCCC1C(=O)O,0.34,0.73,145.304973,217.08,2,3,3,55.3878,57.61,0.6279 |
| CS(=O)(=O)c1ccc(C(CC2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl,1.96,0.48,15.927318,421.09,1,6,6,104.9295,106.09,3.0151 |
| CCOc1ccc(NC(C)=O)cc1,1.58,0.6,23.7790278,179.09,1,2,3,51.9147,38.33,2.0437 |
| Oc1ccc(Cc2ccc(O)cc2)cc1,2.91,,64.87965,200.08,2,2,2,59.0196,40.46,2.6886 |
| CC(C)c1cccc(O)c1,3.01,0.14,50.63157,136.09,1,1,1,42.1958,20.23,2.5156 |
| CN1CCN2c3ncccc3Cc3ccccc3C2C1,1.53,0.15,16.02909,265.16,0,3,0,81.069,19.37,2.4789 |
| Clc1cc(Cl)c(Cl)c(Cl)c1Cl,5.17,,41.72652,247.85,0,0,0,51.492,0.0,4.9536 |
| O=[N+]([O-])c1ccc2c(c1)Cc1ccccc1-2,3.38,1.0,24.2649891,211.06,0,2,1,61.3384,43.14,3.166 |
| Cc1c([N+](=O)[O-])cccc1[N+](=O)[O-],2.1,0.131,88.134552,182.03,0,4,2,44.4878,86.28,1.81142 |
| CNC(=O)CSP(=S)(OC)OC,0.78,0.9649,9.3681126,229.0,1,5,5,54.8277,47.56,0.9829 |
| O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O,2.24,0.04,8.3224053,286.05,2,3,1,78.1695,61.69,2.4479 |
| C=CC(=O)Nc1ccc(F)cc1,1.46,,7.6329,165.06,1,1,2,45.2267,29.1,1.9502 |
| CCCC1COC(Cn2cncn2)(c2ccc(Cl)cc2Cl)O1,3.72,0.0508,43.2531,341.07,0,5,5,83.895,49.17,3.6534 |
| OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl,3.59,0.03671,9.6378084,330.03,1,3,3,87.0368,46.01,4.0676 |
| O=C(O)c1cc(N=Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O,2.43,0.004,13.128588,398.07,3,7,6,100.7296,141.31,3.7016 |
| CC(C)(c1ccccc1)c1ccc(O)cc1,3.69,0.0231,69.20496,212.12,1,1,2,66.6768,20.23,3.7181 |
| CN1C(C(=O)Nc2ccccn2)C(=O)c2sccc2S1(=O)=O,2.43,0.009,4.7552967,337.02,1,6,2,80.253,96.44,0.9672 |
| Cn1cc(-c2ccccc2)c(=O)c(-c2cccc(C(F)(F)F)c2)c1,3.05,0.1378,14.2328142,329.1,0,2,2,87.557,22.0,4.7381 |
| CC(C)N1CCC(N(C(=O)Cc2ccccc2)c2ccc(Cl)cc2)CC1,4.85,0.15,88.185438,370.18,0,2,5,108.815,23.55,4.7885 |
| CC(C)C1OCCN1CCOC(=O)NCCCCCCNC(=O)OCCN1CCOC1C(C)C,2.36,,1.46475351,486.34,2,8,15,129.4714,101.6,2.6278 |
| CSC(C)=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC,1.7,,2134.6677,354.05,0,9,4,89.327,83.8,3.0792 |
| CCCCCCCCCCCCN1CCCCCC1=O,6.11,0.00275,24.93414,281.27,0,1,11,86.892,20.31,5.3099 |
| CC1=NC(=O)N(C(C)(C)C)C(=O)C1Cl,1.89,0.1029,5.7806496,216.07,0,2,0,54.745,49.74,1.8154 |
| O=C(CCl)Nc1ccccc1,1.63,0.401,98.97327,169.03,1,1,2,45.7917,29.1,1.8639 |
| CNC(=O)c1ccc(C)c(-n2c(C)cc(OCc3ccc(F)cc3F)c(Br)c2=O)c1,3.41,,7.6329,476.05,1,4,5,113.2932,60.33,4.43364 |
| Cn1c(=O)c2[nH]cnc2n(C)c1=O,-0.02,0.61,1.98150084,180.06,1,5,0,46.5757,72.68,-1.0397 |
| Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1,3.03,,9.66834,383.2,2,3,5,106.6444,71.09,3.86422 |
| CC(C)(C)c1cccc(O)c1,3.3,0.116,102.28086,150.1,1,1,0,46.8068,20.23,2.6897 |
| Cc1nn(-c2ccccc2)c(N)c1-c1ccccc1,3.53,,82.333548,249.13,1,3,2,78.1494,43.84,3.42992 |
| CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1,2.44,0.15,20.3544,299.08,1,3,1,85.7541,50.46,2.9507 |
| CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(C)O,3.36,0.0329,32.31261,302.22,1,2,0,87.3338,37.3,4.2693 |
| Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C,1.0,1.0,10.43163,231.14,0,4,2,70.074,30.17,1.55042 |
| CCc1nc(N)nc(N)c1-c1ccc(Cl)cc1,2.69,0.1177,7.0426224,248.08,2,4,2,70.6808,77.82,2.5238 |
| CCN(CC)c1ccc(C(=O)c2ccccc2C(=O)O)c(O)c1,3.28,0.00517,5.0886,313.13,2,4,6,88.5016,77.84,3.1676 |
| Cc1c2ccccc2c(C)c2c1ccc1ccccc12,5.8,,8.2079118,256.13,0,0,0,88.434,0.0,5.76304 |
| CCNC(=O)NC(=O)C(C#N)=NOC,0.59,0.437,83.45304,198.08,2,5,3,47.2724,103.58,-0.64192 |
| CCc1cccc(CC)c1N,2.74,0.08962,41.039559,149.12,1,1,2,49.6104,26.02,2.3936 |
| CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1,3.23,0.05,21.7970181,326.13,1,4,0,96.4437,30.87,3.7227 |
| CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,4.1,3.71e-08,1086.4161,344.24,0,3,2,96.881,43.37,4.8401 |
| CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,3.87,0.02311,85.74291,314.22,0,2,1,90.881,34.14,4.7235 |
| O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1,3.9,0.082,48.545244,425.16,2,5,5,119.4554,78.82,3.3532 |
| CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O,4.52,,126.70614,422.23,1,6,16,108.4836,106.97,4.1521 |
| Cc1cccc(C)c1O,2.36,0.2086,52.209036,122.07,1,1,0,37.5808,20.23,2.00904 |
| O=c1cc(C(F)(F)F)c2ccc(O)cc2o1,2.12,,109.125027,230.02,1,3,0,49.1508,50.44,2.5174 |
| CNC(=O)Oc1ccc2c(c1)C1(C)CCN(C)C1N2C,1.37,0.64,4.172652,275.16,1,4,1,78.3157,44.81,1.7739 |
| CCOc1ccc2nc3ccc(=O)cc-3oc2c1,2.14,,381.645,241.07,0,4,2,68.07,52.33,2.6915 |
| N=C1C=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=C1,-0.21,0.235,8.218089,287.14,3,3,2,93.7375,75.89,3.79867 |
| O=C(NC(CO)C(O)c1ccc([N+](=O)[O-])cc1)C(Cl)Cl,1.14,0.34,1.8395289,322.01,3,5,6,72.5667,112.7,0.909 |
| CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1,4.13,2.9e-07,80.65431,362.01,0,6,6,90.396,57.9,4.43112 |
| c1ccc2cc3c(ccc4ccccc43)cc2c1,5.6,0.01121,46.484361,228.09,0,0,0,78.96,0.0,5.1462 |
| CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,3.83,0.04,16.919595,291.03,0,6,7,71.2614,70.83,3.2711 |
| CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,5.07,2.03e-08,26.486163,383.99,0,8,12,95.123,36.92,5.0053 |
| ClC(Cl)(Cl)Cl,2.83,0.6105,10.8921483,151.88,0,0,0,26.143,0.0,2.5529 |
| COC(=O)C1C(C)=NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,3.82,0.084,1022.8086,479.21,0,8,9,130.8874,111.34,3.8913 |
| CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,3.2,,110.16819,332.95,0,5,6,70.7535,57.65,4.6017 |
| COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,4.31,,61.31763,320.89,0,5,4,68.198,40.58,3.9379 |
| CS(=O)(=O)OCCCCOS(C)(=O)=O,-0.52,1.0,3.536577,246.02,0,6,7,50.8256,86.74,-0.281 |
| CCCCNC(=O)OCC#CI,2.09,0.719,1236.5298,280.99,1,2,4,56.0547,38.33,1.9086 |
| COP(=S)(OC)Oc1ccc(SC)c(C)c1,4.09,,221.86296,278.02,0,5,5,71.891,27.69,3.61302 |
| CCCCN(CCCC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2,4.83,,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,,7.6990518,333.09,0,5,6,77.4538,89.52,3.9242 |
| O=C(C1CCCCC1)N1CC(=O)N2CCc3ccccc3C2C1,1.74,,44.219934,312.18,0,2,1,87.755,40.62,2.5349 |
| Clc1ccccc1CN1CCc2sccc2C1,4.2,0.02,143.065989,263.05,0,2,2,73.589,3.24,3.9598 |
| CCCSc1ccc2[nH]c(NC(=O)OC)nc2c1,3.07,,32.032737,265.09,2,4,4,73.1364,67.01,3.2433 |
| CN(C)c1ccc(C(=C2C=CC(=[N+](C)C)C=C2)c2ccc(N(C)C)cc2)cc1,5.26,0.01384,21.1736646,372.24,0,2,4,122.9554,9.49,4.4596 |
| NNC(=O)c1ccncc1,-0.7,1.0,2.824173,137.06,2,3,1,35.8906,68.01,-0.3149 |
| CC(=O)CCc1ccc(O)cc1,1.65,,74.03913,164.08,1,2,3,47.1088,37.3,1.9138 |
| CCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl,4.59,0.00394,1569.8331,333.89,0,4,6,68.553,27.69,4.2356 |
| CCc1cccc2cc(C(O)CNC(C)(C)C)oc12,3.5,0.176,40.19994,261.17,2,3,4,78.3075,45.4,3.4167 |
| Clc1cccc(Cl)c1,3.53,,508.86,145.97,0,0,0,36.462,0.0,2.9934 |
| COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,4.27,0.0103,23.789205,357.08,1,4,4,95.7473,68.53,3.92732 |
| CN1CSC(=S)N(C)C1,0.63,0.8914,31.600206,162.03,0,3,0,45.449,6.48,0.7967 |
| CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1,5.09,0.05,35.11134,476.22,1,3,7,137.9978,43.78,5.088 |
| 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,3.09,0.08,127.520316,913.56,3,13,6,245.1374,195.43,6.1806 |
| Cc1cc(C)nc(Nc2ccccc2)n1,2.84,0.01673,111.669327,199.11,1,3,2,61.2307,37.81,2.83704 |
| O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1,4.29,0.1784,12.8792466,375.14,1,3,6,100.9873,40.54,4.4256 |
| O=[N+]([O-])c1ccccc1[N+](=O)[O-],1.69,0.06949,61.57206,168.02,0,4,2,39.7508,86.28,1.503 |
| O=C(NC1CN2CCC1CC2)c1ccc2c(c1)OCCO2,1.84,1.0,9.3833784,288.15,1,4,2,77.8502,50.8,1.2818 |
| Cc1cc(C)c(O)c(C)c1,2.73,0.109,414.7209,136.09,1,1,0,42.3178,20.23,2.31746 |
| COP(=O)(OC)C(O)C(Cl)(Cl)Cl,0.51,0.696,80.65431,255.92,1,4,3,47.9213,55.76,2.1609 |
| Cc1cccc(O)c1C,2.48,,103.55301,122.07,1,1,0,37.5808,20.23,2.00904 |
| Nc1ccc2c(c1)Cc1cc(N)ccc1-2,1.52,,156.881538,196.1,2,2,0,63.5088,52.04,2.4222 |
| O=C(c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1O,1.16,1.93e-08,71.49483,278.04,6,7,2,66.3053,138.45,1.1512 |
| CC1=C(C(=O)Nc2ccccc2)SCCO1,2.14,0.175,62.106363,235.07,1,3,2,66.1817,38.33,2.62 |
| CCOC(=O)C(C#N)=C(c1ccccc1)c1ccccc1,2.97,0.007005,410.39559,277.11,0,3,4,81.152,50.09,3.57518 |
| CC12CCC3C(CCC4CC(=O)CCC43C)C1CCC2O,3.55,0.0313,179.88201,290.22,1,2,0,82.7408,37.3,3.9591 |
| O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,3.02,9.57e-05,351.1134,270.05,3,5,1,72.9144,90.9,2.5768 |
| O=C(Nc1ccccc1)Nc1cnns1,1.77,0.02837,12.517956,220.04,2,4,2,58.9924,66.91,2.1821 |
| CCCC1=NC(=S)NC(=O)C1,-0.39,0.4736,3.3661089,170.05,1,2,2,47.7007,41.46,1.0323 |
| COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCCN1CCCC1,5.02,,1.19607543,481.12,0,7,7,133.384,56.59,5.2508 |
| CNC(=NC#N)NCCSCc1nc[nH]c1C,0.4,0.78,13.8715236,252.12,3,4,5,69.5971,88.89,0.5974 |
| COC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1,4.71,,16.4081907,340.03,0,4,5,85.084,44.76,4.726 |
| O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccccc2)ccc1Nc1ccccc1,4.6,,277.58313,369.08,2,5,6,100.0716,101.34,4.1392 |
| CN(C)c1nc(=O)n(C2CCCCC2)c(=O)n1C,1.85,0.613,16.1842923,252.16,0,6,2,70.187,60.13,0.5132 |
| CCCCCCCCCCCCCOP(=O)(O)O,2.93,,47.83284,280.18,2,2,13,74.4571,66.76,4.4067 |
| CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,4.16,0.01,15.113142,244.09,1,1,3,67.8868,37.3,3.6808 |
| CCOC(=O)C(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1,4.74,,1213.6311,324.03,1,3,4,82.5358,46.53,3.7924 |
| CCN(CC)c1ccc2cc(C(=O)O)c(=O)oc2c1,2.15,,29.386665,261.1,1,4,4,73.0043,70.75,2.3374 |
| CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O,2.03,0.62,73.7847,250.13,2,3,2,65.5734,75.27,1.6393 |
| CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C21OC(=O)c2ccccc21,6.086,0.0456,35.36577,442.23,0,5,6,131.8195,42.01,5.947 |
| Cc1cccc(Nc2cc(Cl)nc(SCC(=O)O)n2)c1C,2.07,0.005454,19.107693,323.05,2,5,5,84.6005,75.11,3.66714 |
| CC(=O)Oc1ccccc1C(=O)O,1.19,0.532,21.804651,180.04,1,3,2,44.7103,63.6,1.3101 |
| CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1,5.23,0.45,397.92852,471.31,2,3,8,144.3826,43.7,6.4458 |
| O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O,3.75,,30.5316,325.99,2,4,3,79.1764,92.47,3.8595 |
| COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,2.57,0.005994,31.167675,608.27,1,10,8,160.6872,117.78,4.1711 |
| C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,3.1,0.5936,46.662462,285.0,0,3,2,69.031,46.61,3.4213 |
| c1ccc2c(c1)cc1ccc3cccc4ccc2c1c34,6.13,0.3826,9.4469859,252.09,0,0,0,87.652,0.0,5.7372 |
| Clc1ccc(C(c2ccc(Cl)cc2)C(Cl)(Cl)Cl)cc1,6.91,3.6e-08,31.80375,351.91,0,0,2,85.037,0.0,6.4955 |
| CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(O)C(=O)CO,1.62,0.25,14.8612563,360.19,3,5,2,95.0484,94.83,1.5576 |
| CC12CCC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12,1.94,0.137,30.78603,346.21,2,4,2,93.6826,74.6,2.6667 |
| Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1,3.3,5.86e-08,160.03647,228.08,3,3,2,66.8064,60.69,2.9738 |
| Cc1oc(-c2ccccc2)nc1CCOc1cccc2c1ccn2CCC(=O)O,5.02,0.00409,8.65062,390.16,1,5,8,110.0658,77.49,4.70092 |
| O=C(Nc1nc2ccccc2s1)c1ccccc1,3.45,,197.488566,254.05,1,3,2,74.0152,41.99,3.5486 |
| Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1CC(O)CO1)c(=O)n(C)c(=O)n2CC(C)C,0.47,,2.5443,461.17,2,9,5,120.027,122.45,1.09674 |
| Cc1ccc(N)c(N)c1,0.66,,21.041361,122.08,2,2,0,40.0038,52.04,1.15942 |
| CC(C)OC(=O)C(C)(C)Oc1ccc(C(=O)c2ccc(Cl)cc2)cc1,4.94,0.00815,1432.4409,360.11,0,4,6,97.2615,52.6,4.68 |
| CCCCCCCC1C(=O)c2ccc(OC)cc2N=C1C,4.42,,70.706097,287.19,0,3,7,86.9595,38.66,4.9606 |
| CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,3.34,0.0304,28.24173,269.12,1,4,4,78.3463,65.26,3.8662 |
| COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,3.14,0.0203,585.189,284.07,2,5,2,77.8016,79.9,2.8798 |
| O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12,3.24,0.0553,39.18222,254.06,2,4,1,71.2496,70.67,2.8712 |
| Oc1cc2ccccc2c2ccccc12,3.91,0.005435,53.379414,194.07,1,1,0,63.1188,20.23,3.6986 |
| CN(Cc1ccccc1)C(=O)C(NC(=O)c1cc2cc(NC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2n1C)c1ccccc1,4.71,9.7e-05,8.5921011,674.25,2,4,9,187.3174,83.44,8.2461 |
| O=c1cc(-c2ccccc2)oc2cc(O)cc(O)c12,3.52,0.00263,519.0372,254.06,2,4,1,71.2496,70.67,2.8712 |
| CN(C)C(=O)C1(N2CCCCC2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)c3ccccc3)CCO2)CC1,4.09,0.0127,34.60248,600.26,0,5,7,163.5775,56.33,5.1601 |
| CC12CCC3C(=CCc4cc(O)ccc43)C1CCC2=O,3.53,0.0583,24.781482,268.15,1,2,0,77.7068,37.3,3.7375 |
| CC(=O)SC(C(=O)NC1Cc2ccccc2C2CCCC(C(=O)O)N2C1=O)C(C)C,2.47,0.319,14.120865,432.17,2,5,5,113.8365,103.78,2.5386 |
| COC(=O)c1c(C)cc(O)c(C)c1O,2.05,0.0335,681.8724,196.07,2,4,1,50.5851,66.76,1.50124 |
| C=C(C)C1CCC2=CC(=O)CC(C)C2(C)C1,3.84,8.72e-08,437.6196,218.17,0,1,1,67.133,17.07,3.9042 |
| O=C(O)c1cccc(N(Cc2cccnc2)c2ccc(OC(F)F)c(OC(F)F)c2)c1,5.01,0.0142,19.565667,436.1,1,5,9,103.1873,71.89,5.3209 |
| CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1,2.31,0.46,25.748316,277.1,1,2,1,76.7092,39.34,2.2089 |
| COc1cc(C=CC(=O)CC(=O)C=Cc2ccc(O)c(OC)c2)ccc1O,2.6,4.14e-08,755.6571,368.13,2,6,8,102.0166,93.06,3.3699 |
| O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,2.96,0.02426,47.552967,270.05,3,5,1,72.9144,90.9,2.5768 |
| CC1=C2CC3C(CC=C4CC(O)CCC43C)C2CCC12OC1CC(C)CNC1C2C,5.25,0.0741,74.80242,411.31,2,3,0,120.0255,41.49,5.0019 |
| CCC(CC)C(CO)NS(=O)(=O)c1ccc(Cl)s1,3.07,,90.398979,311.04,2,4,7,74.5963,66.4,2.4769 |
| Cc1ncc([N+](=O)[O-])n1CCO,-0.02,0.96,7.6329,171.06,1,5,3,40.7042,81.19,0.09202 |
| COc1ccc(S(=O)(=O)N2C(=O)C(c3ccccc3OC)(N3CC(O)CC3C(=O)N(C)C)c3cc(Cl)ccc32)c(OC)c1,2.79,0.0608,89.81379,629.16,1,9,8,159.2556,125.92,2.8683 |
| O=CN1CCOCC1,-1.06,0.9528,1.02179088,115.06,0,2,1,28.456,29.54,-0.525 |
| CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,2.91,0.013,5.5491183,284.07,0,2,1,81.81,32.67,3.1538 |
| CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12,4.1,,75.082293,382.2,0,7,7,106.996,73.51,4.01042 |
| CCCCOc1ccc(N)cc1,1.46,0.165,72.25812,165.12,1,2,4,51.2574,35.25,2.4477 |
| FC(C(F)(F)F)C(F)(F)F,1.85,0.4582,12.8436264,170.0,0,0,0,17.006,0.0,2.4491 |
| CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n1cncn1,2.77,0.1142,37.121337,293.09,0,5,4,75.601,57.01,3.1243 |
| CCOC(=O)C1=CC2(CC)CCCN3CCc4c(n1c1ccccc41)C32,4.65,0.02,0.002381465,350.2,0,4,3,102.82,34.47,4.1483 |
| CC(=O)OC1(C(C)=O)CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC21C,3.41,0.0584,11.347578,416.18,0,4,2,108.953,60.44,4.6076 |
| CCOP(=S)(OCC)Oc1nc(Cl)n(C(C)C)n1,3.82,0.06539,49.690179,313.04,0,7,7,73.582,58.4,3.1887 |
| COc1ccc2c(c1)c(CC(=O)O)c(C)n2-c1ccnc2cc(Cl)ccc12,4.66,0.01,3.56202,380.09,1,4,4,106.2148,64.35,4.77622 |
| 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-08,8.854164,526.98,1,2,9,63.2805,46.17,4.8926 |
| O=C(C=Cc1cccc(S(=O)(=O)Nc2ccccc2)c1)NO,2.0,0.06,1.78101,318.07,3,4,5,82.6557,95.5,2.006 |
| CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl,4.68,,358.7463,371.94,0,4,7,81.7615,35.53,5.7691 |
| COc1cc(O)c(C(=O)c2ccccc2)cc1S(=O)(=O)O,2.43,0.00942,2.671515,308.04,2,5,4,74.3479,100.9,1.8785 |
| O=C(C=Cc1ccc(CN(CCO)CCc2c[nH]c3ccccc23)cc1)NO,2.78,0.23,60.096366,379.19,4,4,9,109.7707,88.59,2.7235 |
| CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-],5.2,,18.3545802,281.14,1,5,6,77.2175,98.31,3.72034 |
| CCCCCCOc1ccc(N)cc1,3.63,0.0252,201.76299,193.15,1,2,6,60.4914,35.25,3.2279 |
| CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1,2.88,0.02,30.709701,360.13,0,7,5,93.7854,108.1,2.7792 |
| CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,5.7,0.00458,50.12271,349.17,0,4,5,98.456,59.32,5.26898 |
| O=C(NOCC(O)CO)c1ccc(F)c(F)c1Nc1ccc(I)cc1F,3.0,,9.5258592,482.0,4,5,7,95.2685,90.82,2.4667 |
| CCn1cc(C(=O)O)c(=O)c2ccc(C)nc21,1.59,0.749,2.79873,232.08,1,4,2,63.3733,72.19,1.42302 |
| COc1cc2c(N3CCN(C(=O)Nc4ccc(OC(C)C)cc4)CC3)ncnc2cc1OCCCN1CCCCC1,4.75,,2.53081521,562.33,1,8,10,161.5037,92.29,5.0345 |
| Clc1ccc(Cl)c(-c2c(Cl)ccc(Cl)c2Cl)c1Cl,7.12,,0.000686961,357.84,0,0,1,81.938,0.0,7.274 |
| CC1=C(CC(=O)O)c2cc(F)ccc2C1=Cc1ccc(S(C)=O)cc1,3.42,0.069,5.0886,356.09,1,2,4,97.8922,54.37,4.3655 |
| O=c1n(Cc2nc3ccccc3n2CCCO)c2cnccc2n1C1CC1,2.22,,40.072725,363.17,1,7,6,102.8018,77.87,2.3133 |
| Cc1ccccc1-n1c(Cn2cnc3c(N)ncnc32)nc2cccc(C)c2c1=O,2.44,,27.885528,397.17,1,8,3,115.6514,104.51,2.77274 |
| CCOP(=S)(OCC)OP(=S)(OCC)OCC,3.99,0.0206,256.9743,322.02,0,7,10,76.159,46.15,3.598 |
| CC(C)NC(=O)N1CC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,3.0,,29.76831,329.03,1,3,2,79.7177,69.72,2.88 |
| O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,2.63,0.05,19.489338,385.25,0,6,6,106.774,69.64,2.0882 |
| CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,2.62,0.6,6.538851,299.14,2,4,7,82.5376,67.59,2.0024 |
| CON=C(C1=NOCCO1)c1ccccc1Oc1ncnc(Oc2ccccc2Cl)c1F,4.01,0.0362,41.599305,458.08,0,9,7,112.917,96.65,4.5645 |
| CN1CCN(c2ccccc2C=C2SCCN(c3ccc(Cl)c(Cl)c3)C2=O)CC1,4.69,0.0329,53.68473,447.09,0,4,3,125.402,26.79,4.8661 |
| COc1cc(CCC(=O)CC(=O)CCc2ccc(O)c(OC)c2)ccc1O,2.34,0.0501,440.1639,372.16,2,6,10,100.5906,93.06,3.2087 |
| 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,,0.9744669,438.35,2,2,2,138.5306,40.46,8.4396 |
| CC1CN(C(=O)c2ccccc2)CCN1C(=O)C(=O)c1c[nH]c2ncccc12,2.51,,0.242853435,376.15,1,4,3,103.9447,86.37,2.1187 |
| COP(=O)(OC)SCn1c(=O)oc2cc(Cl)cnc21,1.05,0.553,1091.5047,323.97,0,8,5,72.4945,83.56,2.7345 |
| CC(C)N(Cc1ccccc1)C(=O)C(C)(C)C,3.0,0.2267,25.0511778,233.18,0,1,3,71.583,20.31,3.4697 |
| Clc1cc(Cl)c(-c2cc(Cl)c(Cl)cc2Cl)cc1Cl,6.56,,6.9205e-06,357.84,0,0,1,81.938,0.0,7.274 |
| CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1,1.83,,43.202214,239.11,1,2,3,68.1332,29.1,3.2993 |
| COc1ccc(Cl)cc1C(=O)N1CCN(c2cccc(Cl)c2)CC1,3.82,,120.218175,364.07,0,3,3,97.5725,32.78,3.9644 |
| NC(=O)c1noc(C(CCCC2CCCCC2)CC(=O)NO)n1,0.58,,37.935513,324.18,3,6,8,80.5291,131.34,1.8982 |
| Nc1nc2ccc(F)cc2s1,1.28,,14.629725,168.02,1,3,0,43.9904,38.91,2.0176 |
| CCOCN(C(=O)CCl)c1c(C)cccc1CC,3.03,0.1598,215.527653,269.12,0,2,6,75.256,29.54,3.12322 |
| CNC(=O)N(C)c1nnc(C(C)(C)C)s1,1.79,0.4172,13.4389926,228.1,1,4,1,61.4677,58.12,1.6112 |
| Clc1cc(Cl)c(-c2c(Cl)cc(Cl)cc2Cl)c(Cl)c1,7.28,,2.35093e-05,357.84,0,0,1,81.938,0.0,7.274 |
| CCCN(CCC)c1c([N+](=O)[O-])cc(C(C)C)cc1[N+](=O)[O-],4.5,2.92e-08,31.80375,309.17,0,5,8,86.6348,89.52,4.2528 |
| Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl,4.76,0.00428,70.73154,287.95,1,2,2,69.6528,29.46,5.1447 |
| CCC(C)Nc1c([N+](=O)[O-])cc(C(C)(C)C)cc1[N+](=O)[O-],4.93,,79.763805,295.15,1,5,5,81.8265,98.31,4.0109 |
| CCOc1ncc(S(=O)(=O)N2CCN(CC)CC2)cc1-c1nc(=O)c2nn(CCOC)c(CC)c2[nH]1,2.46,,25.748316,519.23,1,10,10,134.6755,135.54,1.1153 |
| COC(=O)NS(=O)(=O)c1ccc(N)cc1,-0.27,0.456,4.57974,230.04,2,5,2,53.5809,98.49,0.3135 |
| CCOP(=S)(OCC)Oc1cc(C)nc(C(C)C)n1,3.81,0.0388,77.60115,304.1,0,6,7,79.023,53.47,3.58472 |
| Clc1cc(Cl)cc(-c2cc(Cl)cc(Cl)c2)c1,6.72,,8.47252e-05,289.92,0,0,1,71.918,0.0,5.9672 |
| CCCCCCc1ccc(N)cc1,4.21,0.00695,1119.492,177.15,1,1,5,58.7004,26.02,3.3916 |
| CCCCCc1ccc(N)cc1,3.39,0.0234,46.30626,163.14,1,1,4,54.0834,26.02,3.0015 |
| O=C(C=Cc1ccc(O)cc1)CC(=O)C=Cc1ccc(O)cc1,3.24,3.08e-08,284.9616,308.1,2,4,6,88.9126,74.6,3.3527 |
| Cc1ccc(N=CN(C)C=Nc2ccc(C)cc2C)c(C)c1,5.5,3.02e-08,84.72519,293.19,0,2,4,95.899,27.96,4.87188 |
| CON(C)C(=O)Nc1ccc(Cl)c(Cl)c1,3.2,0.1051,84.089115,248.01,1,2,2,60.2527,41.57,3.0185 |
| CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,2.68,0.1615,30.913245,232.02,1,1,1,59.1677,32.34,3.0869 |
| CC12CC1(C)C(=O)N(c1cc(Cl)cc(Cl)c1)C2=O,3.08,0.0499,13.535676,283.02,0,2,1,69.786,37.38,3.2829 |
| Clc1ccc(-c2ccc(Cl)c(Cl)c2)cc1Cl,6.62,,0.000173776,289.92,0,0,1,71.918,0.0,5.9672 |
| Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1,3.67,1.24e-08,56.99232,350.13,2,2,2,107.0756,40.46,5.4609 |
| CC(C)(C)CC(C)(C)c1ccc(O)c(-n2nc3ccccc3n2)c1,4.02,0.0223,14.935041,323.2,1,4,3,97.6278,50.94,4.8399 |
| CCc1cc2c(cc1CC)CC(NCC(O)c1ccc(O)c3[nH]c(=O)ccc13)C2,3.64,0.05,12.848715,392.21,4,4,6,115.59,85.35,3.1489 |
| O=C(C(Cc1ccc(Cl)cc1)N=C(O)C1Cc2ccccc2CN1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1,4.56,,70.070022,588.3,2,6,8,164.6255,95.64,5.4029 |
| CCNP(=S)(OC)OC(C)=CC(=O)OC(C)C,3.82,0.009787,41.319432,281.09,1,5,7,71.0407,56.79,2.3388 |
| CCOc1ccc2ccc(=O)oc2c1,2.19,,90.271764,190.06,0,3,2,53.653,39.44,2.1917 |
| FC(F)(F)C(Cl)Cl,2.18,0.5388,130.980564,151.94,0,0,0,21.549,0.0,2.3524 |
| Cc1cn(C2CC(N=[N+]=[N-])C(CO)O2)c(=O)nc1O,0.19,0.914,6.1419402,267.1,2,7,3,63.4456,133.34,0.21602 |
| CCCCCCCCCCCCCOS(=O)(=O)O,3.08,,109.65933,280.17,1,3,13,73.9616,63.6,4.1168 |
| NC(=O)N1c2ccccc2C=Cc2ccccc21,2.45,0.5141,6.0427125,236.09,1,1,0,73.5344,46.33,3.3872 |
| CCCCC(CC)COP(=O)(O)OCC(CC)CCCC,4.04,,25.4251899,322.23,1,3,14,88.3413,55.76,5.5528 |
| CCOP(=S)(OCC)SCCSCC,4.02,1.65e-06,1048.2516,274.03,0,5,9,72.994,18.46,3.7702 |
| COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1,2.86,0.02832,36.103617,263.0,0,6,5,62.0274,70.83,2.4909 |
| Oc1ccc(C(c2ccc(O)cc2)C(Cl)(Cl)Cl)cc1,4.62,,347.29695,315.98,2,2,2,78.3466,40.46,4.5999 |
| CCCCCCCC[Si](OCC)(OCC)OCC,4.71,0.026,28.139958,276.21,0,3,13,78.815,27.69,4.3953 |
| O=S(=O)(c1ccccc1)N(CC(F)(F)F)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1,5.41,,13.662891,481.04,1,3,5,89.4776,57.61,4.7564 |
| CCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1,4.2,0.0134,126.45171,305.1,0,7,7,79.261,56.71,2.52732 |
| CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,4.96,0.007932,6.61518,348.93,0,5,6,77.432,40.58,4.7181 |
| C=C1CC2C3C=C(C)C4=CC(=O)CCC4(C)C3CCC2(C)C1(OC(C)=O)C(C)=O,3.33,0.0232,105.33402,396.23,0,4,2,110.934,60.44,4.7414 |
| Cc1cnc(C(=O)NCCc2ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc2)cn1,1.91,0.02,4.0632471,445.18,3,6,7,114.9744,130.15,2.07812 |
| CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)c(N)c1[N+](=O)[O-],4.1,,18.3596688,350.12,1,6,7,81.9602,115.54,3.7304 |
| Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2,2.12,0.32,0.99075042,308.08,0,4,1,86.891,43.07,3.58012 |
| Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2,2.42,0.1,6.3403956,342.04,0,4,1,91.901,43.07,4.23352 |
| Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1,6.96,0.01,108.539838,527.29,2,6,7,156.3444,80.65,5.98642 |
| Cc1ccc(N)cc1O,0.77,0.604,40.7088,123.07,2,2,0,37.2562,46.25,1.28282 |
| CCN(CC)C(=O)SCc1ccc(Cl)cc1,3.4,1.88e-08,592.8219,257.06,0,2,4,71.064,20.31,4.035 |
| Nc1noc2ccc(-n3nc(C(F)(F)F)c4c3C(=O)N(c3ccc(-c5ccccc5CN5CCC(O)C5)cc3)CC4)cc12,5.21,,17.174025,588.21,2,8,5,153.7047,113.65,5.051 |
| CC(c1ccc(O)cc1)(c1ccc(O)cc1)c1ccc(O)cc1,3.3,0.0141,78.36444,306.13,3,3,3,89.8764,60.69,4.1577 |
| CCCc1ccc(O)c(OC)c1,2.65,0.0707,62.58978,166.1,1,2,3,48.6538,29.46,2.3533 |
| O=S(=O)(O)c1ccc(N=Nc2c(O)ccc3cc(S(=O)(=O)O)ccc23)cc1,1.97,1.38e-07,48.08727,408.01,3,7,4,95.86,153.69,3.4542 |
| CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1,6.07,,325.6704,330.2,1,1,4,105.2468,20.23,6.044 |
| CN=C1C=NN(c2cccc(C(F)(F)F)c2)C(=O)C1Cl,2.38,0.1841,28.216287,303.04,0,3,1,70.422,45.03,2.716 |
| O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,1.39,,6.0096366,397.13,2,5,4,105.7005,95.0,2.8854 |
| CN1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccncn2)CC1,2.6,,23.1200541,353.14,1,4,3,99.5317,57.7,3.9963 |
| CCCc1ccc(N)cc1,2.4,0.136,44.01639,135.1,1,1,2,44.8494,26.02,2.2213 |
| CCCCCCCCCCCCN1CCCC1=O,4.2,0.0125,48.59613,253.24,0,1,11,77.658,20.31,4.5297 |
| CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,1.32,0.225,12.46707,365.06,2,4,3,92.3784,92.5,2.0834 |
| CC1(C)SC2C(NC(=O)C(N)c3ccc(O)cc3)C(=O)N2C1C(=O)O,0.87,0.85,7.6329,365.1,4,6,4,90.6937,132.96,0.0237 |
| COc1cc(Cl)c(OC)cc1Cl,3.16,0.5774,16.0519887,205.99,0,2,2,49.566,18.46,3.0106 |
| CCCCCCCCn1sccc1=O,2.45,0.02822,32.363496,213.12,0,3,7,61.955,22.0,3.2703 |
| O=c1[nH]sc2ccccc12,0.8,,88.388982,151.01,1,2,0,42.4457,32.86,1.5896 |
| CCNc1nc(NC(C)CC)nc(OC)n1,3.1,0.0461,16.614279,225.16,2,6,6,63.9184,71.96,1.5224 |
| CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C,2.7,0.1313,44.881452,286.09,0,5,4,70.9818,61.83,2.0576 |
| CCOc1nc(C(Cl)(Cl)Cl)ns1,3.37,,323.1261,245.92,0,4,2,50.315,35.01,2.7635 |
| Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1,4.43,0.03,132.761574,250.16,1,2,6,72.0618,46.53,3.57324 |
| O=c1[nH]c2ccc(S(=O)CCN3CCC(Cc4ccc(F)cc4)CC3)cc2o1,4.24,0.0385,13.510233,402.14,1,4,6,107.3781,66.31,3.3225 |
| CCOP(=S)(NC(C)C)Oc1ccccc1C(=O)OC(C)C,4.12,0.0105,401.9994,345.12,1,5,8,91.8042,56.79,3.8896 |
| Nc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2ccncc2)s1,2.29,,48.468915,320.99,1,4,2,85.2134,51.8,4.7611 |
| CN(C)N(C)C(=O)C1(Cc2ccccc2)CCCN(C(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1,3.45,,22.669713,546.33,3,5,9,157.0498,114.77,2.719 |
| Cc1nccn1-c1ccc(Sc2cccc(C3(C(N)=O)CCOCC3)c2)cc1,3.62,0.0645,7.098597,393.15,1,5,5,109.7914,70.14,3.86542 |
| Oc1ccc(Cc2ccccc2O)cc1,3.15,0.0426,144.51624,200.08,2,2,2,59.0196,40.46,2.6886 |
| CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1,3.3,0.107,22.033638,267.17,1,3,4,87.4687,30.33,3.23477 |
| CCCCCCCCCCCCCN1CC(C)OC(C)C1,5.59,0.002679,32.846913,297.3,0,2,12,92.91,12.47,5.4066 |
| O=c1n(CC2CO2)c(=O)n(CC2CO2)c(=O)n1CC1CO1,-0.2,0.402,457.974,297.1,0,9,6,68.442,103.59,-2.6319 |
| COc1c(C)c2c(c(O)c1CC=C(C)CCC(=O)O)C(=O)OC2,3.45,0.02,37.630197,320.13,2,5,6,82.8461,93.06,2.73322 |
| CN1CCN2c3ccccc3Cc3ccccc3C2C1,4.24,0.05,14.8612563,264.16,0,2,0,83.274,6.48,3.0839 |
| Cc1ccc(C)c(O)c1C,2.67,0.0908,269.6958,136.09,1,1,0,42.3178,20.23,2.31746 |
| Clc1ccc(COC(Cn2ccnc2)c2ccc(Cl)cc2Cl)cc1,4.2,0.00553,15.316686,380.02,0,3,6,97.671,27.05,5.8014 |
| Cc1ccc(O)c(C(C)(C)C)c1,3.43,0.0272,53.17587,164.12,1,1,0,51.5438,20.23,2.99812 |
| CCOP(=S)(OCC)Oc1ncn(-c2ccccc2)n1,3.34,0.049,76.83786,313.06,0,7,7,79.524,58.4,2.9436 |
| C#CC(C)(C)NC(=O)c1cc(Cl)cc(Cl)c1,3.43,0.06756,13.73922,255.02,1,1,2,66.8402,29.1,3.135 |
| CCNc1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(N(CC)CC)cc2)c2ccccc12,6.55,1.56e-08,8.167203,478.32,1,2,9,158.7661,18.28,7.539 |
| Clc1ccccc1C(c1ccccc1)(c1ccccc1)n1ccnc1,4.8,0.00953,196.16553,344.11,0,2,4,101.843,17.82,5.3767 |
| COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,1.4,0.427,6.2818767,342.05,4,6,2,89.9648,100.72,1.7922 |
| CCCCCC(O)CC(=O)CCc1ccc(O)c(OC)c1,3.43,0.141,371.4678,294.18,2,4,10,82.7526,66.76,3.2338 |
| CNC(=O)Oc1cccc(N=CN(C)C)c1,1.45,0.8853,34.907796,221.12,1,3,3,63.3647,53.93,1.6262 |
| CC(C(O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1,3.86,,144.312696,325.2,2,3,5,96.9716,43.7,3.7688 |
| CCCCOCN(C(=O)CCl)c1c(CC)cccc1CC,4.5,,256.46544,311.17,0,2,9,89.131,29.54,4.1574 |
| C#CCOS(=O)OC1CCCCC1Oc1ccc(C(C)(C)C)cc1,5.0,0.0133,61.0632,350.16,0,4,6,95.8264,44.76,3.9192 |
| Cc1nc(N(C)C)nc(OC(=O)N(C)C)c1C,1.7,0.1633,57.323079,238.14,0,5,2,65.544,58.56,1.21984 |
| CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc21,4.38,0.00608,63.86193,366.99,0,7,7,90.612,53.6,4.2361 |
| O=C(NO)C1(NS(=O)(=O)c2ccc(Oc3ccc(F)cc3)cc2)CCOCC1,2.38,0.145,5.775561,410.09,3,6,6,95.9507,113.96,1.9509 |
| CC(C)N(C(=O)SCC(Cl)=C(Cl)Cl)C(C)C,4.6,,7.3555713,303.0,0,2,4,74.55,20.31,4.8439 |
| CNC(=O)Oc1cccc2c1OC(C)(C)O2,1.7,0.1971,55.109538,223.08,1,4,1,56.8607,56.79,1.9121 |
| O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O,4.44,0.0016,7.7270391,250.04,2,2,2,60.4181,57.53,3.0356 |
| CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21,2.12,0.21,68.6961,300.07,0,2,1,83.067,40.62,3.3712 |
| CCOP(=O)(NC(C)C)Oc1ccc(SC)c(C)c1,3.23,0.04138,158.026473,303.11,1,4,7,81.0922,47.56,4.23832 |
| CCSC(=O)N1CCCCCC1,3.21,0.09714,29.51388,187.1,0,2,1,53.569,20.31,2.7355 |
| C=CC(=O)Nc1ccccc1,1.44,,78.61887,147.07,1,1,2,45.2687,29.1,1.8111 |
| CC(C(=O)O)c1cccc(C(=O)c2ccccc2)c1,3.12,0.008,11.8895139,254.09,1,2,4,72.3673,54.37,3.1057 |
| COC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1ccccc1[N+](=O)[O-],2.53,0.044,59.434848,346.12,0,7,4,89.1684,108.1,2.3891 |
| Clc1nc(Cl)c(Cl)c(Cl)c1Cl,3.53,4.42e-08,921.0366,248.85,0,1,0,49.287,12.89,4.3486 |
| CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,2.22,0.3155,8.0348994,240.09,2,6,4,62.3154,86.52,1.67088 |
| CN(C)C(=O)Nc1cccc(C(F)(F)F)c1,2.42,0.2589,25.595658,232.08,1,1,1,54.1497,32.34,2.7989 |
| N#CSCSc1nc2ccccc2s1,3.3,0.331,75.31128,237.97,0,5,3,63.548,36.68,3.56018 |
| C=C(C)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F,4.28,0.02654,500.97267,432.04,0,2,8,61.18,26.3,5.2346 |
| O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl,4.06,,35.187669,477.98,2,3,6,99.9519,50.36,5.0378 |
| O=C(O)CCc1nc(-c2ccccc2)c(-c2ccccc2)o1,4.19,0.00039,11.8895139,293.11,1,3,5,83.3318,63.33,4.0258 |
| CNC(=N[N+](=O)[O-])NCc1cnc(Cl)s1,0.7,0.5059,27.300339,249.01,2,4,3,57.4528,92.45,0.6532 |
| CSc1nnc(C(C)(C)C)c(=O)n1N,1.7,0.4787,2.7147681,214.09,1,6,1,56.9234,73.8,0.3715 |
| CCOP(=S)(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1,4.78,0.01016,20.761488,323.04,0,5,6,85.7114,61.6,3.6451 |
| Nc1ccccc1NC(=O)c1ccc(CNC(=O)OCc2cccnc2)cc1,2.03,,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)N2,3.65,0.029,11.907324,378.17,2,6,5,105.2121,110.26,2.9857 |
| C1=Cc2cccc3cccc1c23,3.94,0.01116,31.498434,152.06,0,0,0,52.876,0.0,3.3236 |
| COC(=O)c1ccc(CNS(C)(=O)=O)cc1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1,1.01,,13.8715236,503.08,3,11,9,113.9412,191.98,-0.16 |
| CC(C)c1cccc(C(C)C)c1O,3.79,0.016,272.2401,178.14,1,1,2,56.2848,20.23,3.639 |
| c1ccc2c(c1)-c1cccc3cccc-2c13,5.16,0.01409,20.5172352,202.08,0,0,0,68.378,0.0,4.4872 |
| O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,6.3,0.0016,246.339126,461.23,1,3,7,131.1467,41.03,5.857 |
| c1ccc2c(c1)-c1cccc3c1c-2cc1ccccc13,5.78,0.01059,14.1564852,252.09,0,0,0,85.884,0.0,5.6404 |
| Brc1ccc(Oc2ccc(Br)cc2)cc1,5.72,,31.54932,325.89,0,1,2,68.358,9.23,5.0039 |
| CCO[Si](C)(OCC)OCC,2.57,,4.7603853,178.1,0,3,6,46.496,27.69,1.6646 |
| COP(=O)(CCC(=O)NCO)OC,-0.36,,1.16401725,211.06,2,5,6,46.337,84.86,-0.0716 |
| CCSC(=O)N(CC(C)C)CC(C)C,4.15,,133.601193,217.15,0,2,5,64.777,20.31,3.4735 |
| CCCCCCCc1ccc(O)cc1,4.03,0.00365,108.13275,192.15,1,1,6,60.5698,20.23,3.9051 |
| Clc1cccc(C(Cl)(Cl)Cl)n1,3.41,5.81e-08,605.5434,228.9,0,1,0,48.484,12.89,3.5617 |
| CCCSC(=O)N(CCC)CCC,3.84,0.01906,63.86193,203.13,0,2,6,60.3,20.31,3.3716 |
| CC(C)N(C(=O)CCl)c1ccccc1,2.18,0.345,177.33771,211.08,0,1,3,59.784,20.31,2.6668 |
| COc1c(Cl)ccc(Cl)c1C(=O)O,2.21,0.1802,1.64946969,219.97,1,2,2,49.9733,46.53,2.7002 |
| CCNc1nc(Cl)nc(NC(C)C)n1,2.61,0.1237,15.7975587,215.09,2,5,4,57.7594,62.73,1.7771 |
| CCCN(CCC)c1c([N+](=O)[O-])cc(S(N)(=O)=O)cc1[N+](=O)[O-],3.72,0.004802,51.39486,346.09,1,7,8,83.919,149.68,1.7768 |
| CCCCCCOc1ccc(O)cc1,3.36,0.00077,212.70348,194.13,1,2,6,57.7438,29.46,3.3513 |
| NC(=O)Cn1c(=O)cc(CCN2CCN(c3nccc4sccc34)CC2)c2ccc(F)cc21,2.73,0.0607,17.962758,465.16,1,7,6,129.3374,84.46,2.6003 |
| CCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl,4.08,0.769,954.1125,408.05,0,6,5,86.669,70.42,3.29412 |
| O=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl,2.96,0.03201,43.965504,342.03,1,2,3,94.0882,41.99,5.3077 |
| O=C(NC(Cc1ccccc1)C(O)C(=O)N1CC(O)C(O)C1)c1cc2cc(Cl)ccc2[nH]1,0.42,0.0234,5.317587,457.14,5,5,6,119.3093,125.89,1.0873 |
| CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],5.29,,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,4.28,0.01666,98.260866,329.9,0,4,2,69.161,52.6,3.8734 |
| CCCCCCCCOc1ccc(C(=O)c2ccccc2)c(O)c1,6.39,1.37e-08,2053.2501,326.19,1,3,10,96.8523,46.53,5.3625 |
| C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1,2.92,0.07,18.853263,393.17,1,7,10,111.9397,74.73,3.4051 |
| CCCOc1nn(C(=O)NS(=O)(=O)c2ccccc2C(=O)OC)c(=O)n1C,1.35,0.00891,2.315313,398.09,1,10,6,92.151,138.59,0.1038 |
| CCCCCCCCc1ccc(O)cc1,5.19,,39.818295,206.17,1,1,7,65.1868,20.23,4.2952 |
| CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3,5.39,0.015,11.830995,534.26,0,6,4,154.9875,71.7,5.96924 |
| CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)c1cnccn1)B(O)O,1.93,0.17,19.4842494,384.2,4,6,9,105.0095,124.44,0.3606 |
| CC1CCCC(=O)CCCC=Cc2cc(O)cc(O)c2C(=O)O1,3.75,,531.7587,318.15,2,5,0,86.3921,83.83,3.5796 |
| CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc21,2.12,1.77e-06,66.1518,290.14,2,5,4,79.4654,85.25,2.5724 |
| O=C(Oc1ccccc1)c1ccc(O)cc1,3.29,0.045,2200.8195,214.06,1,3,2,59.5073,46.53,2.6114 |
| CCC(CC)Nc1cc(C)nc(Oc2c(C)cc(C)cc2C)c1C,4.19,,18.9906552,326.24,1,3,6,102.4307,34.15,6.0165 |
| COC(=O)N(OC)c1ccccc1COc1ccn(-c2ccc(Cl)cc2)n1,3.99,0.001584,137.214099,387.1,0,6,6,101.241,65.82,4.2389 |
| CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1,2.1,,127.520316,394.15,1,6,8,107.8959,100.62,2.4718 |
| Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21,4.66,,15.2658,515.23,1,6,5,152.6057,72.16,4.9323 |
| N=C1C=NN(c2ccccc2)C(=O)C1Cl,1.17,0.4273,4.7603853,221.04,1,3,1,59.7877,56.52,1.64617 |
| Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,3.57,0.003,65.38851,381.08,1,4,3,90.1122,77.98,3.51392 |
| N#Cc1cc(Br)c(O)c(Br)c1,2.63,0.5001,20.0134638,274.86,1,2,0,48.2218,44.02,2.78888 |
| CNC(=O)ON=C(C)SC,0.6,0.716,5.215815,162.05,1,4,1,42.1647,50.69,1.0388 |
| O=C1CCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5,1.92,0.79,45.568413,341.16,2,5,2,89.7976,70.0,1.5254 |
| CCCC[N+](CCCC)(CCCC)CCCC,4.71,0.9242,0.9261252,242.28,0,0,12,79.3604,0.0,5.0036 |
| CCOC(=O)CC(SP(=O)(OC)OC)C(=O)OCC,1.72,0.538,142.22637,314.06,0,8,9,70.8865,88.13,2.0054 |
| COC(C)(C)C,0.94,0.905,11.805552,88.09,0,1,0,26.762,9.23,1.4313 |
| CN1C(=O)CN=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc21,2.06,0.25,2.773287,313.09,0,4,2,83.4124,75.81,2.5477 |
| O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1,2.41,0.21,38.1645,315.04,1,4,2,83.6841,84.6,3.0377 |
| CSC1=NC(C)(c2ccccc2)C(=O)N1Nc1ccccc1,2.75,0.02436,45.135882,311.11,1,4,3,91.6547,44.7,3.4901 |
| COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C,3.7,0.06119,41.21766,368.21,1,3,3,107.0357,58.64,4.20616 |
| COc1nc(NC(C)C)nc(NC(C)C)n1,2.99,0.0289,20.786931,225.16,2,6,5,63.8964,71.96,1.5208 |
| CCc1cccc(CC)c1N(COC)C(=O)CCl,3.52,0.1332,160.03647,269.12,0,2,6,75.28,29.54,2.9871 |
| CN(C)NC(=O)CCC(=O)O,-1.5,0.939,5.826447,160.08,2,3,4,38.6995,69.64,-0.556 |
| CC(C)(N)C(=O)NC(COCc1ccccc1)C(=O)N1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12,2.36,,36.765135,528.24,2,6,8,142.4189,122.04,1.7653 |
| CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],5.34,0.00252,534.303,335.11,0,5,7,77.5478,89.52,4.1482 |
| CCOc1ccc(N)cc1,1.24,0.485,35.11134,137.08,1,2,2,42.0234,35.25,1.6675 |
| c1ccc(C[n+]2cccc3ccccc32)cc1,3.16,0.599,18.598833,220.11,0,0,2,69.687,3.88,3.1756 |
| O=Nc1ccc(Nc2ccccc2)cc1,3.04,0.123,2134.6677,198.08,1,3,3,61.6217,41.46,3.8281 |
| CCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl,3.76,0.01031,10.6504398,335.02,1,2,5,83.0882,46.17,4.00822 |
| CC(C)c1nc(CN(C)C(=O)NC(C(=O)NC(Cc2ccccc2)CC(O)C(Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1,3.47,0.015,21.7970181,720.31,4,9,17,196.8969,145.78,5.9052 |
| O=C1Nc2ccc(Cl)cc2C(C#CC2CC2)(C(F)(F)F)O1,3.87,0.0254,21.651993,315.03,1,2,0,69.7887,38.33,4.0731 |
| Nc1nc2nc[nH]c2c(=S)[nH]1,-0.07,0.804,6.004548,167.03,3,4,0,43.4858,83.38,0.59769 |
| CC12CCC(O)CC1=CCC1C2CCC2(C)C(c3cccnc3)=CCC12,6.61,,139.809285,349.24,1,2,1,105.3068,33.12,5.3986 |
| O=c1[nH]c2c(O)ccc(CCNCCS(=O)(=O)CCCOCCc3ccccc3)c2s1,1.78,,108.13275,464.14,3,7,13,124.92,108.49,2.4915 |
| CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-],-0.12,0.8286,1.55583945,291.02,0,5,3,65.6784,84.1,1.0232 |
| CCOc1cc(C(C)(C)C)ccc1C1COC(c2c(F)cccc2F)=N1,3.76,,47.018664,359.17,0,3,4,97.899,30.82,5.1791 |
| O=C(Nc1ccccc1)c1ccccc1I,2.86,0.07513,54.44802,322.98,1,1,2,73.5542,29.1,3.5435 |
| CCN(CC)C(=O)C(C)Oc1cccc2ccccc12,3.36,,38.546145,271.16,0,2,5,81.966,29.54,3.4755 |
| CCN(C(C)=O)c1cccc(-c2ccnc3c(C#N)cnn23)c1,1.23,0.4,7.2334449,305.13,0,5,3,86.839,74.29,2.64078 |
| COc1ccc(O)cc1,1.58,,91.5948,124.05,1,2,1,34.6588,29.46,1.4008 |
| CN(C)C(=O)Nc1ccc(Cl)cc1,1.94,0.4551,7.8517098,198.06,1,1,1,54.1577,32.34,2.4335 |
| CCC(=NOCC=CCl)C1C(=O)CC(C2CCOCC2)CC1=O,3.69,0.3834,8.5208607,341.14,0,5,6,88.442,64.96,3.1125 |
| COc1ccc(-c2ccccc2)cc1NNC(=O)OC(C)C,3.17,0.836,104.697945,300.15,2,4,5,86.8054,59.59,3.8237 |
| O=C(CCCCCCC(=O)Nc1ccccc1)NO,3.35,0.29,37.40121,264.15,3,3,8,72.7029,78.43,2.4711 |
| CCC(C)(C)C(=O)OC1=C(c2ccc(Cl)cc2Cl)C(=O)OC12CCCCC2,4.65,,113.47578,410.11,0,4,4,105.454,52.6,5.9436 |
| Oc1ccc(C(c2ccc(O)cc2)(C(F)(F)F)C(F)(F)F)cc1,4.02,0.00685,318.0375,336.06,2,2,2,69.1036,40.46,4.5085 |
| COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(-c2ncccn2)nc1OCCO,3.98,0.02,5.9434848,551.18,2,10,10,144.6573,145.65,4.2039 |
| O=C(c1ccc(O)cc1)c1ccc(O)cc1O,2.71,0.0196,53.68473,230.06,3,4,2,61.3109,77.76,2.0344 |
| CCCC[Sn](Cl)(CCCC)CCCC,4.983,,1989.6426,326.08,0,0,9,70.752,0.0,5.571 |
| COc1ccc(OC(F)(F)F)cc1CNC1CCCNC1c1ccccc1,4.03,0.07996,15.7441284,380.17,2,4,6,96.7244,42.52,4.1767 |
| CCOc1nc(F)cc2nc(S(=O)(=O)Nc3c(Cl)cccc3Cl)nn12,2.52,0.00648,8.7574806,404.99,1,7,5,89.1795,98.48,2.7697 |
| CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1,6.86,0.004,10.126314,514.24,1,5,7,156.1123,72.94,7.26442 |
| Cc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC2COC2)n1,1.1,0.06084,7.9051401,406.09,2,8,5,97.3107,136.58,1.15944 |
| COC(=O)c1ccc(I)cc1S(=O)(=O)NC(=O)Nc1nc(C)nc(OC)n1,1.88,0.006681,14.4796113,506.97,2,9,5,100.9547,149.47,1.09022 |
| Cc1nc(-c2ccc(OCC(C)C)c(C#N)c2)sc1C(=O)O,2.82,0.008,17.8101,316.09,1,5,5,84.2943,83.21,3.7232 |
| CC(C)N(C(=O)COc1nnc(C(F)(F)F)s1)c1ccc(F)cc1,3.2,0.1375,73.7847,363.07,0,5,5,79.428,55.32,3.5164 |
| CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C,2.75,0.96,16.02909,501.2,1,13,11,121.1589,166.98,2.7025 |
| COP(=O)(OC)OC(C)=CC(=O)N(C)C,0.0,0.8457,4.8010941,237.08,0,5,5,55.1605,65.07,1.3959 |
| CON=C(C(=O)OC)c1ccccc1CON=C(C)c1cccc(C(F)(F)F)c1,3.474,0.0072,1185.6438,408.13,0,6,7,100.448,69.48,4.1697 |
| CS(=O)(=O)c1cc(C(F)(F)F)ccc1C(=O)c1cnoc1C1CC1,2.32,0.01655,51.954606,359.04,0,5,4,76.4643,77.24,3.2053 |
| CC(C)COC(=O)CCCCC(=O)OCC(C)C,3.92,,2200.8195,258.18,0,4,9,70.062,52.6,2.9452 |
| CC(C)(C)CC(C)(C)c1ccc(O)cc1,4.87,0.01902,68.645214,206.17,1,1,2,65.2048,20.23,4.106 |
| CCC=CC(=O)O,0.89,,2.8521603,100.05,1,1,2,27.0668,37.3,1.0372 |
| CC(C)Nc1nc(Cl)nc(NC(C)C)n1,2.93,0.03651,37.14678,229.11,2,5,4,62.3544,62.73,2.1656 |
| COc1cccc(C(O)C2CCN(CCc3ccc(F)cc3)CC2)c1OC,3.11,0.5097,13.9020552,373.21,1,4,7,103.7738,41.93,3.831 |
| CCC(=CC(=NO)C(N)=O)C(C)[N+](=O)[O-],0.11,3.07e-06,53.93916,215.09,2,5,5,53.2463,118.82,0.3035 |
| CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1,3.89,0.1,34.678809,428.23,1,5,7,123.7587,87.13,4.7774 |
| O=[N+]([O-])N=C1NCCN1Cc1ccc(Cl)nc1,0.57,0.6559,7.1418501,255.05,1,3,3,62.0891,83.66,0.6879 |
| CCN(CC)CC(=O)Nc1c(C)cccc1C,2.35,0.296,12.8792466,234.17,1,2,5,72.3337,32.34,2.58374 |
| CN(C)C(=S)SSC(=S)N(C)C,1.73,3.86e-08,2076.1488,239.99,0,4,0,67.752,6.48,2.0608 |
| CCc1cc(Cc2cc(CC)c(N)c(CC)c2)cc(CC)c1N,5.14,0.00874,20.86326,310.24,2,2,6,102.0268,52.04,4.6914 |
| O=P(OC(CCl)CCl)(OC(CCl)CCl)OC(CCl)CCl,3.65,0.01078,12.9555756,427.88,0,4,12,86.5455,44.76,4.6829 |
| CCCCOC(=O)c1ccccc1,3.83,0.313,2198.2752,178.1,0,2,4,51.6325,26.3,2.6435 |
| C=CCc1ccccc1OCC(O)CNC(C)C,3.1,1.0,58.468014,249.17,2,3,8,74.9835,41.49,2.1528 |
| CCCOC(=O)c1ccc(C(=O)OCCC)nc1,3.56,0.865,1506.2256,251.12,0,5,6,65.384,65.49,2.2152 |
| CSC(=O)c1cccc2nnsc12,3.1,0.0232,2195.7309,209.99,0,5,1,55.2605,42.85,2.1945 |
| Cc1ccc(C(=O)c2ccccc2)cc1,3.31,0.0188,300.2274,196.09,0,1,2,61.0535,17.07,3.22602 |
| CCN(CC)C(=O)c1cccc(C)c1,2.18,0.3559,9.6607071,191.13,0,1,3,58.4305,20.31,2.47702 |
| Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1,2.8,0.0133,55.9746,273.06,2,5,3,71.0375,100.67,2.54542 |
| COC(=O)c1ccccc1N,1.88,0.224,625.8978,151.06,1,3,1,42.1939,52.32,1.0554 |
| CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,3.35,0.03758,77.295834,276.07,1,3,3,61.5661,72.24,3.2081 |
| c1ccc2c(c1)oc1ccccc12,4.12,,21.11769,168.06,0,1,0,53.72,13.14,3.586 |
| Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1,3.0,0.07,5.0886,312.14,1,5,0,94.0477,30.87,3.43922 |
| CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,3.29,0.1373,15.5660274,317.13,1,4,3,87.4158,50.94,3.5662 |
| CCCSP(=O)(OCC)SCCC,3.59,0.09346,53.303085,242.06,0,4,8,64.7305,26.3,4.4174 |
| COC=C(C(=O)OC)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1,2.5,0.04763,82.409877,403.12,0,8,7,106.781,103.56,4.09318 |
| CC1(c2ccc(Oc3ccccc3)cc2)OC(=O)N(Nc2ccccc2)C1=O,4.65,0.0097,41.72652,374.13,1,5,5,103.7017,67.87,4.7 |
| CCCCOC(=O)c1ccccc1C(=O)O,2.37,0.2077,1.87235037,222.09,1,3,5,58.5918,63.6,2.3417 |
| COc1ccc(C(=O)c2ccccc2)c(O)c1,3.79,0.00952,39.94551,228.08,1,3,3,64.5333,46.53,2.6318 |
| O=C(c1ccccc1)c1ccc(O)cc1O,2.6,0.0113,99.99099,214.06,2,3,2,59.6461,57.53,2.3288 |
| O=C(c1ccc(O)cc1O)c1ccc(O)cc1O,2.6,0.0354,48.85056,246.05,4,5,2,62.9757,97.99,1.74 |
| N#Cc1c[nH]cc1-c1cccc2c1OC(F)(F)O2,4.12,0.003583,94.266315,248.04,1,3,1,57.1467,58.04,2.87488 |
| CCCCCOC(=O)c1ccccc1C(=O)OCCCCC,5.62,0.0986,765.8343,306.18,0,4,10,86.057,52.6,4.3806 |
| C=CCOC(=O)c1ccccc1C(=O)OCC=C,3.23,0.9621,20.9039688,246.09,0,4,6,67.401,52.6,2.3722 |
| CCCOC(=O)c1ccccc1C(=O)OCCC,3.27,,2183.0094,250.12,0,4,6,67.589,52.6,2.8202 |
| COC(=O)c1ccccc1C(=O)OC,1.58,0.656,56.636118,194.06,0,4,2,49.121,52.6,1.2598 |
| CCOP(=S)(OCC)SCSC(C)(C)C,4.48,0.0306,82.68975,288.04,0,5,7,77.339,18.46,4.5063 |
| Oc1c(I)cc(Cl)c2cccnc12,2.34,,11.3424894,304.91,1,2,0,61.1348,33.12,3.1984 |
| CCOC(=O)COc1cc(-c2nn(C)c(OC(F)F)c2Cl)c(F)cc1Cl,3.49,0.435,182.17188,412.02,0,6,7,87.382,62.58,4.0763 |
| CC12CCC3c4ccc(O)cc4CC(CCCCCCCCCS(=O)CCCC(F)(F)C(F)(F)F)C3C1CCC2O,9.97,0.00264,6.10632,606.32,2,3,14,152.652,57.53,8.6826 |
| c1cc2ccc3cccc4ccc(c1)c2c34,4.88,0.02415,15.723774,202.08,0,0,0,70.146,0.0,4.584 |
| NC1c2cccnc2C(OC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)CCC1c1cccc(F)c1F,3.73,0.014,8.7116832,534.22,2,7,3,138.9181,119.13,4.49 |
| CCOC(=O)C(Cl)Cc1cc(-n2nc(C)n(C(F)F)c2=O)c(F)cc1Cl,3.36,,2172.8322,411.04,0,6,6,88.76,66.12,3.24302 |
| Cc1nc(-c2cn3c(n2)-c2ccc(-c4cnn(C(C)(C)C(N)=O)c4)cc2OCC3)n(C(C)C)n1,4.15,0.022,3.5238555,460.23,1,9,5,127.0334,118.67,3.17422 |
| CC(=O)C(C)=CC1C(C)=CCCC1(C)C,4.38,0.006334,27.47844,206.17,0,1,2,64.7,17.07,3.9042 |
| ClC(Cl)=C(Cl)Cl,3.4,0.2463,0.13942764,163.88,0,0,0,30.438,0.0,3.0682 |
| Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=NC(CC(=O)OC(C)(C)C)c1nnc(C)n1-2,2.7,,42.23538,456.14,0,7,3,123.741,69.37,5.53136 |
| CC1(C(=O)Nc2ccc(O)c(Cl)c2Cl)CCCCC1,3.51,0.05719,89.737461,301.06,2,2,2,77.9485,49.33,4.6079 |
| O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,4.29,0.00703,450.3411,691.58,0,4,12,104.9895,44.76,5.6195 |
| COC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc1nc(OCC(F)(F)F)nc(N(C)C)n1,3.56,0.3292,36.816021,492.1,2,10,7,107.5627,152.71,1.48412 |
| 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,,493.5942,678.2,0,19,13,145.019,238.09,-0.8292 |
| CCC1(c2ccc(N)cc2)CCC(=O)NC1=O,-1.47,0.563,1.8395289,232.12,2,3,2,65.2071,72.19,1.3532 |
| CN1CCN(c2cccc(Nc3nc4c(-c5ccc(S(C)(=O)=O)cc5)cccn4n3)c2)CC1,3.96,,18.0238212,462.18,1,8,5,130.9675,82.84,3.2952 |
| CC(C)C1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,4.21,0.0132,256.9743,333.16,1,4,5,91.1798,50.94,3.5875 |
| CN(C(=O)Cc1cccc2occc12)C1CCC2(CCCO2)CC1N1CCCC1,3.27,0.263,8.548848,396.24,0,4,4,112.839,45.92,3.9998 |
| CCCCCCCCCC,5.01,0.06697,1.96954263,142.17,0,0,7,48.284,0.0,4.147 |
| C1COCCO1,-0.27,0.9398,8.8668855,88.05,0,2,0,21.638,18.46,0.0332 |
| CC1CN(N=Cc2cccnc2)C(=O)N=N1,-0.18,0.9946,21.9089673,217.1,0,4,2,58.251,70.28,1.6918 |
| COCCOCC(CC1(C(=O)NC2CCC(C(=O)O)CC2)CCCC1)C(=O)Oc1ccc2c(c1)CCC2,3.86,0.2659,25.1834814,515.29,2,6,12,137.3295,111.16,4.07 |
| OCCOc1ccccc1,1.16,0.2957,45.517527,138.07,1,2,3,39.0228,29.46,1.0577 |
| CCCCOc1nc(N)c2c(n1)N(Cc1cccc(CN3CCCC3)c1)CC(=O)N2,2.25,,23.6645343,410.24,2,7,8,117.4801,96.61,2.7922 |
| Cc1nn(-c2cc(NS(C)(=O)=O)c(Cl)cc2Cl)c(=O)n1C(F)F,0.99,0.9933,14.5406745,385.98,1,6,4,82.3005,85.99,2.41582 |
| c1ccc(NNc2ccccc2)cc1,2.94,1.97e-06,48.3417,184.1,2,2,3,60.1294,24.06,3.1256 |
| COc1cc(OC2CCC(C)(C)CC2)c(F)cc1CNC(=O)C1CCCN1,3.48,,8.0170893,378.23,2,4,6,102.4884,59.59,3.5501 |
| Oc1ccc(Nc2ccccc2)cc1,2.82,0.0582,191.07693,185.08,2,2,2,57.8315,32.26,3.1358 |
| CCNc1nc(Cl)nc(NCC)n1,2.18,0.2845,16.0952418,201.08,2,5,4,53.1644,62.73,1.3886 |
| COP(=S)(OC)Oc1ccc([N+](=O)[O-])c(C)c1,3.3,,25.493886,277.02,0,6,5,66.7644,70.83,2.79932 |
| CCCOC(=O)c1cc(O)c(O)c(O)c1,1.8,0.0258,126.45171,212.07,3,5,3,52.0099,86.99,1.3702 |
| CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,2.36,0.145,936.3024,330.04,0,8,9,77.565,71.06,2.1218 |
| Cc1cc(C2CC2)nc(Nc2ccccc2)n1,4.0,0.002141,96.098211,225.13,1,3,3,68.4687,37.81,3.40602 |
| COc1cc(C=O)ccc1O,1.19,0.322,595.3662,152.05,1,3,2,40.0463,46.53,1.2133 |
| C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1,4.0,,8.421633,494.18,2,8,8,138.3714,91.85,4.5508 |
| CCOc1ccc(Cc2cc(C34OCC(CO)(O3)C(O)C(O)C4O)ccc2Cl)cc1,1.84,0.05,11.44935,436.13,4,7,6,108.4212,108.61,1.3565 |
| COc1ccc(O)c(C(C)(C)C)c1,3.2,0.07217,17.962758,180.12,1,2,1,53.3588,29.46,2.6983 |
| Oc1ccccc1O,0.88,0.0268,107.62389,110.04,2,2,0,29.7716,40.46,1.0978 |
| COc1ccc(C)cc1N,1.74,0.4043,49.690179,137.08,1,2,1,42.1434,35.25,1.58582 |
| O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,2.72,,2144.8449,314.12,0,5,8,84.268,61.83,2.717 |
| CCOC(=O)c1ccc(O)cc1,2.46,0.1057,145.635732,166.06,1,3,2,44.0633,46.53,1.5689 |
| Oc1ccc(Cl)cc1Cc1ccccc1,3.6,3.25e-06,11.525679,218.05,1,1,2,62.3648,20.23,3.6364 |
| c1ccc2cc3ccccc3cc2c1,4.45,0.0252,33.915519,178.08,0,0,0,61.454,0.0,3.993 |
| Cc1ccc(-c2c(Cl)nc(C#N)n2S(=O)(=O)N(C)C)cc1,0.85,0.051,25.443,324.04,0,5,3,80.1298,78.99,2.0381 |
| N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N)c1S(=O)C(F)(F)F,4.0,0.0461,3.4780581,435.94,1,5,2,80.1768,84.7,4.27918 |
| CCC(C)OC(=O)N1CCCCC1CCO,2.53,0.2842,31.956408,229.17,1,3,4,62.2818,49.77,2.1584 |
| Cc1cc(Cc2cc(C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1,6.25,2.14e-08,56.99232,340.24,2,2,2,105.8936,40.46,5.90044 |
| N#Cc1c(Cl)cccc1Cl,2.74,0.06222,17.9016948,170.96,0,1,0,41.177,23.79,2.86508 |
| CC1COC(Cn2cncn2)(c2ccc(Oc3ccc(Cl)cc3)cc2Cl)O1,4.3,0.0115,77.85558,405.06,0,6,5,101.177,58.4,4.6655 |
| COC(=O)c1ccccc1O,2.55,0.107,2078.6931,152.05,1,3,1,39.4463,46.53,1.1788 |
| CCc1nn(C)c(C(=O)NCc2ccc(C(C)(C)C)cc2)c1Cl,4.61,,40.556142,333.16,1,3,4,93.9082,46.92,3.8634 |
| O=C(OCc1ccccc1)c1ccccc1O,3.11,3.35e-08,2139.7563,228.08,1,3,3,63.6683,46.53,2.7492 |
| CCCN(CC)CC1COC2(CCC(C(C)(C)C)CC2)O1,4.62,0.005446,8.5310379,297.27,0,3,5,87.374,21.7,4.0663 |
| CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,7.52,,6.7322178,390.28,0,4,14,113.619,52.6,6.433 |
| Nc1ccc2c(c1)C(=O)c1ccccc1C2=O,3.31,0.0305,78.36444,223.06,1,3,0,64.1614,60.16,2.0442 |
| COC(=O)c1c(C(F)F)nc(C(F)(F)F)c(C2=NCCS2)c1CC(C)C,3.89,0.01139,105.58845,396.09,0,5,5,87.9395,51.55,4.5165 |
| CCN(Cc1cc(C(F)(F)F)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)NCc1ccccc1,5.22,,63.912816,500.19,2,3,9,129.5335,78.87,5.7398 |
| COC=C(C(=O)OC)c1ccccc1COc1cccc(C(F)(F)F)n1,3.7,,145.27953,367.1,0,5,6,87.015,57.65,3.8397 |
| COC(=O)CSc1cc(N=c2sc(=O)n3n2CCCC3)c(F)cc1Cl,3.77,,1641.0735,403.02,0,8,4,95.176,65.59,2.7951 |
| CC(C)(C)NC(=O)c1ccc(Oc2cc(F)c(CC(=O)O)cc2Cl)c(NS(=O)(=O)c2ccc(C3CC3)cc2Cl)c1,6.81,,15.2658,608.1,3,5,9,150.7205,121.8,6.7584 |
| O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(OC(F)(F)C(F)OC(F)(F)F)c(Cl)c1,5.27,,7.3097739,492.01,2,4,6,91.9059,76.66,5.3837 |
| O=C(O)CCn1c2c(c3ccccc31)CC(NS(=O)(=O)c1ccc(F)cc1)CC2,3.12,0.032,9.693783,416.12,2,4,6,106.7253,88.4,3.0909 |
| CC1(C)C(=O)NC(=O)N1CO,-0.02,0.921,33.33033,158.07,2,3,1,36.5425,69.64,-0.7334 |
| CNC(=O)ON=CC(C)(C)SC,1.13,0.4809,1.89703008,190.08,1,4,3,51.6267,50.69,1.4698 |
| O=P(OCCCl)(OCCCl)OCCCl,1.44,0.44,5.190372,283.95,0,4,9,57.6225,44.76,2.8607 |
| O=P(Oc1ccccc1)(Oc1ccccc1)Oc1ccccc1,4.59,0.002852,67.271292,326.07,0,4,6,88.8165,44.76,5.3315 |
| OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)C(Cl)(Cl)Cl,5.02,1.57e-08,70.73154,367.91,1,1,2,86.1928,20.23,5.5995 |
| CN(CCOc1ccc(NS(C)(=O)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1,2.49,0.47,4.83417,441.14,2,6,11,116.513,104.81,1.9829 |
| O=C(c1ccccc1)c1ccc(O)c(O)c1O,2.83,0.0185,239.41863,230.06,3,4,2,61.3109,77.76,2.0344 |
| N#CC(CCc1ccc(Cl)cc1)(Cn1cncn1)c1ccccc1,3.23,0.0188,55.21131,336.11,0,4,6,93.528,54.5,4.02588 |
| CNC(=O)Oc1ccccc1OC(C)C,1.52,0.2159,17.5531257,209.11,1,3,3,57.2897,47.56,2.192 |
| 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,3.06,0.5653,10.278972,733.46,5,14,7,186.258,193.91,1.7856 |
| CN(C)CCC=C1c2ccccc2Sc2ccc(Cl)cc21,5.23,0.01,35.6202,315.08,0,2,3,92.267,3.24,5.188 |
| CCCCC(CC)CN1C(=O)C2C3C=CC(C3)C2C1=O,3.7,,341.69949,275.19,0,2,6,77.743,37.38,3.0099 |
| CCSC(=O)N(CC)C1CCCCC1,3.92,,87.727464,215.13,0,2,3,62.781,20.31,3.5141 |
| O=C(O)C1(C(=O)Nc2ccc(Cl)cc2Cl)CC1,2.68,0.984,0.85590252,273.0,2,2,3,64.3945,66.4,2.7967 |
| CCc1ccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1,4.25,0.03378,56.99232,352.22,1,2,3,105.1247,49.41,4.45154 |
| CCCCCCCCCCCCN(C)C,3.95,0.00699,87.01506,213.25,0,1,11,70.398,3.24,4.4689 |
| N#CN=C1SCCN1Cc1ccc(Cl)nc1,0.92,0.2857,6.5490282,252.02,0,4,2,65.163,52.28,2.12088 |
| COC(=O)CCCC(=O)OC,0.62,0.6989,117.80109,160.07,0,4,4,37.883,52.6,0.5027 |
| CCCCCCCCC,5.55,0.08128,10.0143648,128.16,0,0,6,43.667,0.0,3.7569 |
| CCCCCCCCCCCC(=O)OC,5.41,0.03637,1132.72236,214.19,0,2,10,63.86,26.3,4.0803 |
| Cc1nn(C)c(Oc2ccccc2)c1C=NOCc1ccc(C(=O)OC(C)(C)C)cc1,5.01,0.0046,42.74424,421.2,0,7,7,118.4545,74.94,5.02682 |
| CCCCOCCO,0.83,0.8332,10.9379457,118.1,1,2,5,32.8128,29.46,0.7954 |
| CCCCCCCC,5.18,0.1031,8.90505,114.14,0,0,5,39.05,0.0,3.3668 |
| Cc1ccc(-c2cc(-c3ccccc3)nn2-c2ccc(S(N)(=O)=O)cc2)cc1,4.74,,34.322607,389.12,1,4,4,110.5462,77.98,4.16212 |
| CCCCN(CC)C(=O)SCCC,3.83,5.36e-08,404.5437,203.13,0,2,6,60.3,20.31,3.3716 |
| CC(c1cc2ccccc2s1)N(O)C(N)=O,0.18,0.07,5.8468014,236.06,2,3,2,63.4489,66.56,2.7322 |
| NCCNCCN,-0.83,0.9678,5.0962329,103.11,3,3,4,30.9785,64.07,-1.5066 |
| CC(=O)OCCOCCOCCOC(C)=O,0.54,0.895,524.1258,234.11,0,6,9,54.904,71.06,0.1458 |
| CCCCCCCC(=O)OC,3.34,,2078.6931,158.13,0,2,6,45.392,26.3,2.5199 |
| COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCN1CCCCC1,5.49,0.02,7.6329,469.17,2,6,7,128.8434,79.38,5.1551 |
| CCCCCC,3.9,0.1931,14.1386751,86.11,0,0,3,29.816,0.0,2.5866 |
| COc1ccc(C(=CC(=O)N2CCOCC2)c2ccc(Cl)cc2)cc1OC,2.68,0.09428,51.64929,387.12,0,4,5,105.476,48.0,3.6477 |
| C=CC(=O)NCNC(=O)C=C,-0.67,1.0,7.5158622,154.07,2,2,4,41.5464,58.2,-0.4517 |
| CCCCCCCCC=CCCCCCCCC(=O)N(C)CC(=O)O,6.15,3.54e-08,106.09731,353.29,1,2,17,104.7248,57.61,5.5669 |
| CC#Cc1cc(C)nc(Nc2ccccc2)n1,3.28,0.03419,31.600206,223.11,1,3,2,69.0457,37.81,2.90002 |
| CCCCOC(=O)CCCCCCCCC(=O)OCCCC,5.97,7.05e-08,340.9362,314.25,0,4,15,88.67,52.6,4.7938 |
| Clc1ccccc1,2.86,0.202,2236.69413,112.01,0,0,0,31.452,0.0,2.34 |
| Oc1cccc(O)c1,0.8,0.7448,36.841464,110.04,2,2,0,29.7716,40.46,1.0978 |
| CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1,3.7,0.06601,13.4288154,307.15,1,4,5,84.1998,50.94,3.3415 |
| CN(C)CCOc1cc(-c2cn[nH]c2)ccc1NC(=O)C1COc2ccccc2O1,2.89,,20.6215515,408.18,2,6,7,113.0554,88.71,2.7956 |
| O=C(Nc1ccc(-c2cn[nH]c2)cc1)C1COc2ccccc2O1,3.29,,36.103617,321.11,2,4,3,89.0064,76.24,2.8552 |
| NNC(=O)CCCCC(=O)NN,-0.29,0.9601,1.53115974,174.11,4,4,5,43.1282,110.24,-1.4734 |
| C=CC#N,0.25,0.8632,81.697473,53.03,0,1,0,15.81,23.79,0.69598 |
| ClCCCl,1.48,0.6167,54.295362,97.97,0,0,1,21.44,0.0,1.464 |
| C=CC=C,1.99,0.5027,60.783327,54.05,0,0,1,20.394,0.0,1.3584 |
| C1CC2OC2CC1C1CO1,0.44,,346.0248,140.08,0,2,1,35.742,25.06,0.9527 |
| COC(=O)CCC(=O)OC,0.35,0.9999,927.14292,146.06,0,4,3,33.266,52.6,0.1126 |
| Clc1ccc(Cl)cc1,3.44,0.02291,330.759,145.97,0,0,0,36.462,0.0,2.9934 |
| Cc1ccc(O)cc1,1.94,0.3259,100.906938,108.06,1,1,0,32.8438,20.23,1.70062 |
| Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,3.98,0.1,27.73287,410.21,0,6,4,112.258,64.16,3.59042 |
| COC(=O)Nc1nc2ccccc2[nH]1,1.52,0.4872,61.0632,191.07,2,3,1,52.1214,67.01,1.7412 |
| CCCCOC(=O)CCCCC(=O)OCCCC,3.93,0.5872,35.696529,258.18,0,4,11,70.202,52.6,3.2334 |
| CC(C)c1cccc(C(C)C)c1N1C(=O)c2ccc(O)cc2C1=O,4.28,0.0415,119.5821,323.15,1,3,3,93.8668,57.61,4.4396 |
| CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1,4.27,,63.912816,699.19,4,10,10,191.595,129.6,7.7958 |
| C#CCOC(=O)C(C)Oc1ccc(Oc2ncc(Cl)cc2F)cc1,3.9,0.0148,2569.743,349.05,0,5,6,85.603,57.65,3.6101 |
| CC1COC2CN3C=C(C(=O)NCc4ccc(F)cc4F)C(=O)C(=O)C3C(=O)N12,1.36,0.002,16.0138242,405.11,1,6,3,92.8437,96.02,-0.1257 |
| COc1ccc(CO)cc1,1.1,0.9392,229.063329,138.07,1,2,2,38.9168,29.46,1.1875 |
| 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,,300.48183,791.48,3,12,6,208.0694,178.36,4.4729 |
| Cn1ncc(Cl)c1-c1cc(C(=O)NC(CN)Cc2cccc(F)c2)sc1Cl,3.89,,18.013644,426.05,2,5,6,106.9536,72.94,3.8943 |
| CCCCCCCC1CCC(=O)O1,3.44,0.069,24.094521,184.15,0,2,6,52.49,26.3,3.0525 |
| c1ccc(OCCOc2ccccc2)cc1,3.81,,47.094993,214.1,0,2,5,63.874,18.46,3.1444 |
| CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c([N+](=O)[O-])c1,0.78,0.3548,0.90119106,339.04,0,7,4,77.8917,128.49,1.1193 |
| CCCCc1ccc(N)cc1,3.05,0.0599,67.16952,149.12,1,1,3,49.4664,26.02,2.6114 |
| CC(=O)Nc1ccc(O)cc1,0.46,0.9398,0.91543914,151.06,2,2,1,42.4105,49.33,1.3506 |
| CC1=C2CC3C(CCC4CC(NS(C)(=O)=O)CCC43C)C2CCC2(C1)OC1CC(C)CNC1C2C,5.47,,8.4648861,504.34,2,4,2,140.4272,67.43,5.0288 |
| CCNc1ccccc1,2.16,0.214,55.46574,121.09,1,1,2,40.6057,12.03,2.1184 |
| CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1,0.93,0.83,6.1419402,295.14,2,3,6,82.2402,65.2,1.3212 |
| CN1C(=O)C(F)C(=Nc2ccc(I)cc2F)c2c1ncn(CC(O)CO)c2=O,0.77,0.027,5.0504355,504.01,2,7,4,105.2096,108.02,0.7755 |
| CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1,3.66,0.000904,585.189,282.15,3,5,8,75.0949,86.99,3.3207 |
| C#CCN1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21,2.55,0.02807,21.2092848,354.1,0,4,2,91.068,66.92,1.9281 |
| c1ccc(N=Nc2ccccc2)cc1,3.82,2.8e-06,187.51491,182.08,0,2,2,57.06,24.72,4.102 |
| CCCCC(CC)COC(=O)CCCCCCCC(=O)OCC(CC)CCCC,8.99,0.03126,8.0196336,412.36,0,4,20,120.849,52.6,7.2363 |
| CCCCC(CC)COC(=O)CCCCC(=O)OCC(CC)CCCC,6.85,0.03861,34.500708,370.31,0,4,17,106.998,52.6,6.066 |
| CCCCN(CCO)CCO,0.74,1.0,2.8470717,161.14,2,3,7,45.5196,43.7,0.0731 |
| CC(=O)OCC(COC(C)=O)OC(C)=O,0.25,5.77e-05,999.9099,218.08,0,6,5,48.82,78.9,0.0443 |
| COc1ccc(Cl)cc1C(=O)NCCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1,1.79,0.021,16.843266,493.14,3,5,8,126.2094,113.6,3.6417 |
| CCNc1cccc(C)c1,2.42,0.1414,33.381216,135.1,1,1,2,45.3427,12.03,2.42682 |
| O=C(Cc1ccccc1)OCCc1ccccc1,3.6,,146.246364,240.12,0,2,5,71.251,26.3,3.015 |
| O=C(Nc1cccnn1)N1CCC(=Cc2cccc(Oc3ccc(C(F)(F)F)cn3)c2)CC1,4.13,,6.86961,455.16,1,5,4,115.5897,80.24,5.394 |
| CCCCCCC(C=O)=Cc1ccccc1,4.34,0.009805,36.536148,216.15,0,1,7,69.242,17.07,4.2393 |
| CC12C=CC3=C4CCC(=O)C=C4CCC3C1CCC2O,2.95,0.0999,95.15682,270.16,1,2,0,78.0518,37.3,3.3293 |
| CN(C)c1ccc(Cc2ccc(N(C)C)cc2)cc1,3.8,0.001109,47.960055,254.18,0,2,4,84.344,6.48,3.4094 |
| CN(C)C(=O)Nc1ccccc1,0.98,0.564,7.353027,164.09,1,1,1,49.1477,32.34,1.7801 |
| C=CCOc1nc(OCC=C)nc(OCC=C)n1,2.22,,23.585661,249.11,0,6,9,66.903,66.36,1.566 |
| CC(C)OC(=O)Nc1cccc(Cl)c1,3.51,0.0833,198.70983,213.06,1,2,2,56.6917,38.33,3.2969 |
| Clc1nc(Cl)nc(Nc2ccccc2Cl)n1,3.88,,57.24675,273.96,1,4,2,64.5817,50.7,3.5754 |
| CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21,0.52,,7.6329,377.13,1,9,3,96.3962,127.43,-0.3255 |
| O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)Nc1ccc(C(=O)O)cc1Cl,4.44,0.005,5.6508903,556.0,2,6,7,136.305,97.11,6.1428 |
| C=Cc1ccccc1,2.95,0.1801,109.379457,104.06,0,0,1,36.533,0.0,2.3296 |
| Nc1ccc([N+](=O)[O-])cc1,1.39,1.82e-06,60.04548,138.04,1,3,1,37.5088,69.16,1.177 |
| O=[N+]([O-])c1ccc(Cl)cc1,2.39,,1017.72,156.99,0,2,1,38.1064,43.14,2.2482 |
| CCC1OC=CC(=O)C1=O,0.63,0.606,206.0883,140.05,0,3,1,34.318,43.37,0.4471 |
| CCCCCCC(CO)CCCC,4.82,1.0,1.6741494,186.2,1,1,9,58.8598,20.23,3.7555 |
| CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C,2.58,0.16,1.1602008,339.23,1,3,8,102.2484,59.22,3.3619 |
| O=C1CCCN1CCO,-0.7,1.0,0.39665637,129.08,1,2,2,32.8998,40.54,-0.3989 |
| 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-05,3.7960956,631.08,4,10,8,160.8732,207.51,7.1219 |
| Oc1ccccc1Cc1ccccc1O,3.4,0.041,212.44905,200.08,2,2,2,59.0196,40.46,2.6886 |
| CC(c1ccc(O)cc1)c1ccc(O)cc1,3.24,,302.7717,214.1,2,2,2,63.7306,40.46,3.2496 |
| Cc1cccc([N+](=O)[O-])c1,2.45,0.07728,42.795126,137.05,0,2,1,37.8334,43.14,1.90322 |
| CCOC(=O)c1ccc(N)cc1,1.86,0.338,335.8476,165.08,1,3,2,46.8109,52.32,1.4455 |
| Oc1ccc(-c2ccccc2)c(Cl)c1,3.52,1.17e-08,125.17956,204.03,1,1,1,58.5528,20.23,3.7126 |
| COc1ccccc1O,1.32,0.569,114.23907,124.05,1,2,1,34.6588,29.46,1.4008 |
| Oc1c(Cl)cc(Cl)cc1Cl,3.69,0.01512,47.731068,195.92,1,1,0,43.1368,20.23,3.3524 |
| ClC=C(Cl)Cl,2.51,0.295,27.936414,129.91,0,0,0,25.642,0.0,2.5017 |
| O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,2.89,0.03116,120.59982,318.09,2,4,2,87.9531,66.76,3.5601 |
| ClCCl,1.25,0.7057,34.907796,83.95,0,0,0,16.573,0.0,1.4215 |
| C=CCl,1.62,0.5924,374.77539,61.99,0,0,0,16.05,0.0,1.3687 |
| CC12CCC3C(CCC4=CC(=O)CCC43C)C1CCC2=O,2.75,0.1744,65.948256,286.19,0,2,0,81.717,34.14,4.0874 |
| Nc1ccc(N=Nc2ccccc2)cc1,3.41,0.0171,39.94551,197.1,1,3,2,61.4724,50.74,3.6842 |
| CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,1.47,,44.219934,360.19,2,5,2,94.1426,91.67,1.9898 |
| CCCCOCCOCCOCc1cc2c(cc1CCC)OCO2,4.75,,193.392243,338.21,0,5,13,92.762,46.15,3.7177 |
| [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,,5.0886,452.18,2,4,6,131.5872,88.26,4.8899 |
| C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1,,,9.032265,391.15,1,7,2,109.8257,74.73,3.1591 |
| C#CCC(C(=O)NC(C=CC(=O)OCC)CC1CCNC1=O)n1cccc(NC(=O)c2cc(C)on2)c1=O,,0.87,96.734286,523.21,3,9,11,135.8196,161.63,1.09172 |
| C=CC(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.38,0.089,25.443,524.26,2,9,10,155.5874,111.34,4.38148 |
| C=CC(=O)Nc1cc(Nc2ncc(C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.82,0.075,14.24808,513.29,2,8,10,155.6094,87.55,4.81822 |
| C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,5.16,0.023,25.443,533.23,2,8,10,155.8824,87.55,5.1632 |
| C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.32,0.032,35.6202,520.21,2,9,10,148.1554,99.92,4.3192 |
| C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC(N(C)C)C1,4.07,0.025,13.23036,518.19,2,9,8,146.0194,99.92,4.0716 |
| C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C,4.51,1.2645,8.65062,499.27,2,8,10,150.8724,87.55,4.5098 |
| C=CC(=O)Nc1ccc2ncnc(Nc3cccc(C)c3)c2c1,,,39.411207,304.13,2,4,4,92.8264,66.91,3.80632 |
| C=CCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,,,211.634874,505.22,1,8,8,142.5327,93.48,3.1321 |
| CC#CC(CC(=O)O)c1ccc(OCc2cccc(-c3ccc(C(F)(F)F)cc3)c2)cc1,,,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)c1,3.44,0.04,6.86961,372.08,2,4,2,100.7134,69.08,3.43657 |
| CC(=O)N1CCC(n2nc(C)c(Nc3ncc(Cl)c(-c4cnn5ccccc45)n3)c2C)CC1,4.19,,22.64427,464.18,1,8,4,126.7367,93.24,4.18504 |
| CC(=O)N1CCN(C2CCC(Nc3ncnn4ccc(C5CCOCC5)c34)CC2)CC1,2.51,0.48,3.05316,426.27,1,7,4,119.2747,75.0,2.5105 |
| CC(=O)N1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1,3.07,0.027,30.5316,517.24,0,8,6,130.603,79.1,3.07 |
| CC(=O)Nc1ccc(F)cc1OCC(O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.65,,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,,23.66199,432.19,2,5,6,111.3425,71.03,3.1326 |
| CC(=O)Nc1ccccc1OCC(O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.51,,6.36075,430.17,2,5,6,116.4365,71.03,3.5078 |
| CC(=O)Nc1ccccc1OCC(O)CN1CCC2(CC1)Cc1cc(F)ccc1O2,2.99,,27.9873,414.2,2,5,6,111.3845,71.03,2.9935 |
| CC(=O)Nc1nc(C)c(-c2cc3c(c(NS(C)(=O)=O)c2)C(=O)N(C(C)C2CC2)C3)s1,3.2,0.01,8.65062,448.12,2,6,6,117.1167,108.47,3.20272 |
| CC(=O)Nc1nc(C)c(-c2cc3c(c(S(C)(=O)=O)c2)C(=O)N(C(C)C2CC2)C3)s1,3.23,0.12,1.01772,433.11,1,6,5,111.76,96.44,3.23472 |
| 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,,5.34303,583.16,1,5,7,149.1406,100.98,6.1059 |
| CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCC(=O)O)ccc1N1CCCC1,6.08,,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,,71.2404,487.27,2,4,9,146.2351,70.0,6.7678 |
| CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)ccc1N1CCCC1,6.38,,71.2404,473.26,2,4,8,141.6181,70.0,6.3777 |
| CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1N1CCCC1,5.99,,183.1896,459.24,2,4,7,137.0011,70.0,5.9876 |
| CC(C)(C)c1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)ccc1NCCCCO,5.57,,45.7974,477.25,4,5,11,140.3636,99.02,5.5718 |
| CC(C)(C)NC(=O)NCCN1CC(NC(=O)c2cc(Cl)cc(Cl)c2)C1,,,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)CC1,2.9,0.18,18.013644,458.19,4,4,7,120.2754,93.7,2.8954 |
| CC(C)(C)NC(=O)NCCN1CCN(CC(=O)NC23CC4CC(CC(C4)C2)C3)CC1,,,86.200884,419.33,3,4,6,118.2131,76.71,1.7867 |
| CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2)c1,,,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,,,8.625177,516.19,3,9,6,130.7129,159.92,0.8484 |
| 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,,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,,,14.629725,407.15,2,4,4,95.4232,88.16,3.3156 |
| CC(C)(CCC(C(N)=O)(c1ccccc1)c1ccccc1)N1CC(Oc2cc(O)c(Cl)cc2Cl)C1,5.79,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,76.329,458.26,2,4,9,134.8842,75.79,4.8757 |
| CC(C)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12,3.42,0.016,14.960484,397.08,3,8,6,100.3289,96.95,3.4218 |
| CC(C)(CO)Oc1ccc(C(N)=O)c(OC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2F)c1,3.39,,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,4.96,0.007,48.3417,397.21,2,3,5,112.7376,60.77,4.9642 |
| CC(C)(N)C(=O)NC(COCc1ccc(F)cc1F)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)C2(Cc2ccccn2)C1,,,39.411207,610.23,2,7,10,142.9851,130.22,2.3204 |
| CC(C)C(=O)N(Cc1ccc(Cl)c(Cl)c1Cl)C1CCNC1,3.99,,22.38984,348.06,1,2,4,88.1347,32.34,3.9933 |
| CC(C)C(=O)N(Cc1ccc(Cl)cc1Cl)C1CCNC1,3.34,,12.21264,314.1,1,2,4,83.1247,32.34,3.3399 |
| CC(C)C(=O)N(Cc1cccc(Cl)c1Cl)C1CCNC1,3.34,,6.86961,314.1,1,2,4,83.1247,32.34,3.3399 |
| CC(C)C(C(=O)Nc1nccs1)c1ccc(Cl)cc1,,,30.582486,294.06,1,3,4,79.7747,41.99,4.1748 |
| 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,,18.57339,594.17,1,4,10,153.4066,94.99,5.9802 |
| 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,,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,,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,,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,,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,,27.9873,539.13,1,4,8,138.5456,91.75,5.6008 |
| CC(C)CC(CO)Nc1nc(SC(C)c2ccccc2F)nc2nc(N)sc12,,,78.61887,421.14,3,8,8,114.2459,96.95,4.4798 |
| CC(C)CC(CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12,,,34.322607,390.12,3,7,8,107.9902,90.9,3.4908 |
| CC(C)CC(CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12,,,51.954606,389.13,3,8,8,109.5769,96.95,3.7797 |
| CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3cccc4ccccc34)cc12,4.61,,91.5948,435.2,1,6,8,128.9928,60.05,4.6095 |
| CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N(C)C)c(Cc3ccccc3C(F)(F)F)sc21,3.73,,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,,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,,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,,43.2531,509.16,1,7,5,126.9413,84.54,3.2341 |
| CC(C)Cn1c(=O)n(C)c(=O)c2c(C(=O)N3CCC3)c(Cc3ccccc3C(F)(F)F)sc21,3.87,,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,,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,,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,,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,,5.0886,470.13,0,6,6,121.407,44.0,5.5278 |
| CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3CC(O)C(O)C3)c(Cc3ccccc3C(F)(F)F)sc21,4.0,,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,,7.6329,482.13,0,6,6,123.91,44.0,5.6719 |
| CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3CCCC3)c(Cc3ccccc3C(F)(F)F)sc21,6.06,,10.1772,496.15,0,6,6,128.527,44.0,6.062 |
| CC(C)Cn1c(=O)n(C)c(=O)c2c(SC3CCCC3O)c(Cc3ccccc3C(F)(F)F)sc21,5.03,,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,,10.1772,510.16,0,6,6,133.144,44.0,6.4521 |
| CC(C)Cn1c(=O)n(C)c(=O)c2c(SCC(O)CO)c(Cc3ccccc3C(F)(F)F)sc21,3.47,,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)sc21,4.64,0.001,147.5694,468.15,1,7,8,135.3448,64.23,4.6362 |
| CC(C)Cn1c(=O)n(C)c(=O)c2c(SCCCO)c(Cc3ccccc3C(F)(F)F)sc21,4.5,,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)cc1,5.26,0.0051,101.772,388.22,2,2,5,117.9635,56.33,5.2577 |
| CC(C)CN1C(C)Cc2cc(O)ccc2C1(C)c1ccc(C=CC(=O)O)cc1,4.66,0.015,45.7974,379.21,2,3,5,112.3826,60.77,4.6561 |
| CC(C)CN1C(C)Cc2cc(O)ccc2C1c1ccc(C=CC(=O)O)cc1,4.48,0.07,83.9619,365.2,2,3,5,107.7716,60.77,4.482 |
| CC(C)CN1C(C)Cc2ccccc2C1c1ccc(C=CC(=O)O)cc1,4.78,0.021,114.4935,349.2,1,2,5,106.1068,40.54,4.7764 |
| CC(C)CN1C(c2c(F)cc(C=CC(=O)O)cc2F)c2ccc(O)cc2CC1(C)C,5.15,0.005,83.9619,415.2,2,3,5,112.3046,60.77,5.1503 |
| CC(C)CN1C(c2ccc(C=CC(=O)O)cc2)c2ccc(O)cc2CC1(C)C,4.87,0.035,15.2658,379.21,2,3,5,112.3886,60.77,4.8721 |
| CC(C)CN1CCc2cc(O)ccc2C1(C)c1ccc(C=CC(=O)O)cc1,4.27,0.009,101.772,365.2,2,3,5,107.7876,60.77,4.2676 |
| CC(C)n1nc(-c2cnc(N)nc2-c2ccccc2)ccc1=O,2.53,0.228,25.443,307.14,1,6,3,89.7564,86.69,2.5304 |
| CC(C)OC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCCC4)nc3C(F)(F)F)cn2)CC1,4.0,,61.57206,510.22,1,8,5,125.1622,104.04,3.998 |
| CC(C)Oc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,,,221.60853,507.24,1,8,7,142.6047,93.48,3.3545 |
| CC(C)S(=O)(=O)CC(C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,6.13,,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,,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,,16.02909,581.18,1,4,8,152.3746,91.75,6.7695 |
| CC(c1cc(C(=O)N2CCCC2)cc2c(=O)cc(N3CCOCC3)oc12)N(C)c1cc(F)cc(F)c1,4.34,,30.5316,497.21,0,6,5,133.8295,66.23,4.3412 |
| CC(c1ccc(-c2ccc(F)cc2F)cc1)N1CCC(CCO)(c2ccc(F)cc2)OC1=O,2.77,0.008,9.464796,455.17,1,3,6,117.7938,49.77,5.9521 |
| CC(c1nc2ncccc2c(=O)n1-c1ccc(Cl)cc1)N(CC1CCS(=O)(=O)CC1)C(=O)Cc1ccc(C(F)(F)F)c(F)c1,,,13.052259,650.14,0,7,7,156.7568,102.23,5.5491 |
| CC(Cc1cccc(CC(=O)NC23CC4CC(CC(C4)C2)C3)c1)NCC(O)c1ccc(O)c(CO)c1,,,55.72017,492.3,5,5,10,139.3498,101.82,3.7662 |
| CC(CCNCC12CC3CC(CC(C3)C1)C2)Nc1c(F)cnc2cc(Cl)ccc12,6.02,,22.64427,415.22,2,3,7,117.8874,36.95,6.0238 |
| CC(CF)CN1C(C)Cc2cc(O)ccc2C1c1c(F)cc(C=CC(=O)O)cc1F,4.71,0.009,432.531,419.17,2,3,6,107.9886,60.77,4.7098 |
| CC(CF)CN1C(C)Cc2cc(O)ccc2C1c1ccc(C=CC(=O)O)cc1,4.43,0.026,254.43,383.19,2,3,6,108.0726,60.77,4.4316 |
| CC(CF)CN1C(c2c(F)cc(C=CC(=O)O)cc2F)c2ccc(O)cc2CC1(C)C,5.1,0.002,99.2277,433.19,2,3,6,112.6056,60.77,5.0999 |
| CC(CF)CN1C(c2ccc(C=CC(=O)O)cc2)c2ccc(O)cc2CC1(C)C,4.82,0.01,35.6202,397.21,2,3,6,112.6896,60.77,4.8217 |
| CC(CN1C(C)Cc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1)C(=O)O,4.88,0.015,58.5189,382.14,2,2,4,108.2655,56.33,4.878 |
| CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12,,,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)cc1,4.23,0.046,66.1518,404.21,3,3,6,119.3753,76.56,4.2301 |
| CC(CO)Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(Cl)c2F)n1,2.72,,6.10632,461.08,3,7,9,111.906,107.45,2.7165 |
| CC(CO)Nc1cc(NS(=O)(=O)N2CCC2)nc(SCc2cccc(F)c2F)n1,2.2,0.01,7.88733,445.11,3,7,9,106.854,107.45,2.2022 |
| CC(CO)Nc1cc(NS(=O)(=O)N2CCCC2)nc(SCc2cccc(F)c2F)n1,2.59,0.006,30.5316,459.12,3,7,9,111.471,107.45,2.5923 |
| CC(CO)Nc1cc(NS(=O)(=O)N2CCCCC2)nc(SCc2cccc(F)c2F)n1,2.98,0.014,76.329,473.14,3,7,9,116.088,107.45,2.9824 |
| CC(CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(Cl)c2F)n1,2.34,0.015,20.3544,491.09,3,8,9,118.108,116.68,2.343 |
| CC(CO)Nc1cc(NS(=O)(=O)N2CCOCC2)nc(SCc2cccc(F)c2F)n1,1.83,0.03,11.70378,475.12,3,8,9,113.056,116.68,1.8287 |
| CC(CO)Nc1nc(SCc2cccc(Cl)c2F)nc2[nH]c(=O)sc12,3.26,0.0008,50.657013,400.02,3,7,6,99.1772,90.9,3.2571 |
| CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12,2.08,0.012,59.078646,379.09,3,7,6,94.0432,103.79,2.0763 |
| CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)sc12,2.74,0.00295,38.1645,384.05,3,7,6,94.1252,90.9,2.7428 |
| CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]ncc12,,,45.237654,351.1,3,6,6,87.7732,86.72,2.7161 |
| CC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12,3.03,0.026,19.311237,383.07,3,8,6,95.7119,96.95,3.0317 |
| CC(CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12,2.46,0.0027,49.486635,348.07,3,7,6,94.2092,90.9,2.4646 |
| CC(CO)Nc1nc(SCc2ccccc2F)nc2[nH]c(=O)sc12,2.6,0.0016,76.634316,366.06,3,7,6,94.1672,90.9,2.6037 |
| CC(CO)Nc1nc(SCc2ccccc2F)nc2nc(N)sc12,,,14.629725,365.08,3,8,6,95.7539,96.95,2.8926 |
| CC(CO)Nc1nc(SCc2ccco2)nc2[nH]c(=O)sc12,2.06,0.018,69.45939,338.05,3,8,6,86.4752,104.04,2.0576 |
| CC(CS(=O)(=O)C(C)(C)C)N1C(=O)C(CC(=O)O)OC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.08,,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,,10.43163,539.13,1,4,8,138.5936,91.75,5.7433 |
| CC(Nc1c(C(N)=O)nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc12)C1CCOCC1,3.35,0.13,7.12404,478.27,2,8,10,136.5806,115.49,3.3482 |
| CC(Nc1cc(Cl)cc(Cl)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,4.81,,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,,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)oc12,4.3,0.06,30.5316,473.15,1,6,5,126.9812,75.02,4.297 |
| CC(Nc1cc(F)cc(Cl)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,3.2,,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)oc12,3.78,0.19,10.1772,457.18,1,6,5,121.9292,75.02,3.7827 |
| CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.68,0.12,27.9873,457.19,1,7,5,120.9072,79.18,2.6842 |
| CC(Nc1cc(F)cc(F)c1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12,2.05,,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,,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,,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,,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,,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)cn2c(=O)cc(N3CCOCC3)nc12,2.82,,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,,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,,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)cn2c(=O)cc(N3CCOCC3)nc12,2.68,0.14,22.8987,457.19,1,7,5,120.9072,79.18,2.6842 |
| CC(Nc1ccc(F)cc1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.55,0.21,7.6329,439.2,1,7,5,120.9492,79.18,2.5451 |
| CC(Nc1cccc(F)c1)c1cc(C(=O)N(C)C)cn2c(=O)cc(N3CCOCC3)nc12,2.55,,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,,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,,10.94049,421.21,1,7,5,120.9912,79.18,2.406 |
| CC(Nc1nc(Nc2cc(C3CC3)[nH]n2)cnc1C#N)c1ccc(F)cn1,,,20.201742,364.16,3,7,6,96.8251,115.2,3.39958 |
| CC(O)C(NC(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO,,,38.520702,437.2,4,6,6,117.8242,111.13,0.9032 |
| CC(Oc1cc(F)cc(F)c1)c1cc(C(=O)N(C)C)cc2c(=O)cc(N3CCOCC3)oc12,3.75,,17.8101,458.17,0,6,5,118.9345,72.22,3.7496 |
| CC(Oc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)C(C)C1)C(=O)O,,,11.95821,464.13,1,4,7,120.7858,70.08,4.1207 |
| CC(Oc1cccc2ncnc(Nc3ccc4c(cnn4Cc4nccs4)c3)c12)C(=O)N1CCOCC1,3.85,0.78,83.9619,515.17,1,10,7,141.2587,107.29,3.854 |
| CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3OCCCCO)ccc21,7.22,,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,,45.7974,458.25,2,3,7,136.7571,66.76,6.829 |
| CC1(C)CN(O)C(=O)c2ncc3c(ccn3Cc3ccc(F)cc3)c21,3.35,,164.61621,339.14,1,4,2,91.084,58.36,3.3463 |
| 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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,25.443,660.19,2,6,10,169.4343,133.32,6.0367 |
| 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,,7.12404,645.18,1,6,9,167.1941,109.57,6.6437 |
| CC1(COc2cc(-c3cccc4c(=O)cc(N5CCOCC5)oc34)ccc2NC(=O)CN2CCOCC2)COC1,,,242.98065,549.25,1,9,8,151.2617,102.71,2.9826 |
| CC12CCC(O)CC1=CCC1C2CCC2(C)C(n3cnc4ccccc43)=CCC12,,,88.210881,388.25,1,3,1,117.0988,38.05,5.8108 |
| Cc1c(CC(=O)O)c2cc(F)ccc2n1S(=O)(=O)c1ccc(S(C)(=O)=O)cc1,,,20.09997,425.04,1,6,5,100.1084,110.51,2.35642 |
| Cc1c(Cl)cccc1S(=O)(=O)N1CCCC(C(=O)NC2CCCCC2)C1,,,47.374866,398.14,1,3,4,102.6875,66.48,3.49802 |
| Cc1c(O)ccc2c(Cc3ccc(C=CC(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc12,6.06,,50.886,496.11,2,5,6,126.9226,96.97,6.06122 |
| Cc1c(O)ccc2c1CCN(CC(C)C)C2c1ccc(C=CC(=O)O)cc1,4.4,0.024,22.8987,365.2,2,3,5,107.9136,60.77,4.40192 |
| Cc1c(Sc2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O,,,12.110868,424.03,2,5,6,108.3523,88.4,4.21042 |
| Cc1cc(C(C)Nc2cc(Cl)ccc2C(=O)O)c2nc(N3CCOCC3)cc(=O)n2c1,3.36,,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,,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,,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,,46.05183,432.2,2,9,5,120.8824,113.33,2.19272 |
| Cc1cc(C)c(S(=O)(=O)NC(C)CNc2cccc3c2cnn3-c2ccc(F)cc2)c(C)c1,4.87,,45.7974,466.18,2,5,7,129.9542,76.02,4.86876 |
| Cc1cc(C)nc(Nc2cccc(C(F)(F)F)c2)n1,,,92.383533,267.1,1,3,2,66.2327,37.81,3.85584 |
| 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,,12.97593,670.2,1,5,9,177.6451,104.64,7.69312 |
| Cc1cc(Cl)cc2c(C(O)c3cccnc3)c3c(C)n[nH]c3nc12,3.86,,12.7215,338.09,2,4,2,94.1775,74.69,3.85804 |
| Cc1cc(CN(C)C)ccc1C(=O)Cn1ccc(OCc2ccc(Br)cn2)cc1=O,3.84,,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,,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,,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,,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,,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,,34.09362,574.21,4,7,11,153.6813,140.85,3.49919 |
| Cc1cc(COc2ccc(S(=O)(=O)N(C(C)C)C3(C(=O)NO)CN(C(=O)C(C)C)C3)cc2)c2ccccc2n1,3.26,,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)c2ccccc2n1,2.49,0.019,20.3544,526.19,2,7,8,136.281,129.14,2.48512 |
| Cc1cc(COc2ccc(S(=O)(=O)N(C)C3(C(=O)NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1,2.88,0.003,35.6202,540.2,2,7,9,140.898,129.14,2.87522 |
| Cc1cc(COc2ccc(S(=O)(=O)NC3(C(=O)NO)CN(C(=O)CC(C)C)C3)cc2)c2ccccc2n1,2.53,,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,,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,,61.0632,498.19,3,7,9,131.5837,120.86,2.76042 |
| Cc1cc(F)cc(NC(C)c2cc(C(=O)N(C)C)cc3c(=O)cc(N4CCOCC4)oc23)c1,3.95,,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,,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,,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,,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,,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,,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,,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,5.5,0.0025,81.4176,432.1,2,5,5,117.4656,96.97,5.50322 |
| Cc1cc(F)ccc1-c1c(Oc2ccc(C=CC(=O)O)cc2)c2ccccc2oc1=O,5.8,0.005,22.8987,416.11,1,4,5,115.8008,76.74,5.79762 |
| Cc1cc(F)ccc1-n1nc(C(F)(F)F)cc1-c1ccc2c(c1)NC(=O)CO2,,,27.274896,391.09,1,4,2,92.8217,56.15,4.33652 |
| Cc1cc(Nc2ccc3ccccc3c2)ccc1C(=O)Nc1cn(C(C)C)c(=O)n(C2(C(=O)NC3CC(=O)OC3O)CC2)c1=O,3.29,,24.93414,611.24,4,10,8,167.5644,160.76,3.28762 |
| Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(C=CC(=O)O)cc2)c2ccc(C(F)F)cc2oc1=O,7.49,,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,6.26,0.0012,27.9873,498.09,2,6,6,124.1906,106.2,6.26272 |
| Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(C=CC(=O)O)cc2)c2ccccc2oc1=O,6.56,0.0016,17.8101,482.1,1,5,6,122.5258,85.97,6.55712 |
| Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc(COc2ccc3c(c2)OCC3CC(=O)O)c1,,,13.357575,524.19,1,6,11,142.4376,99.13,5.31364 |
| Cc1cc2c(cc1CN(C)C)CCN(C(=O)c1cc3cc(Cl)ccc3n1C)C2,4.4,,15.2658,395.18,0,3,3,114.9435,28.48,4.40022 |
| Cc1cc2c(cc1O)CCN(CC(C)C)C2c1ccc(C=CC(=O)O)cc1,4.4,0.091,43.2531,365.2,2,3,5,107.9136,60.77,4.40192 |
| Cc1cc2c(Cc3ccc(C=CC(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2cc1O,6.06,,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,4.15,0.027,1.01772,551.09,1,5,2,118.2973,89.54,4.1516 |
| CC1Cc2cc(O)ccc2C(c2c(F)cc(C=CC(=O)O)cc2F)N1CC(C)(C)F,4.85,0.023,198.4554,419.17,2,3,5,108.0366,60.77,4.8523 |
| CC1Cc2cc(O)ccc2C(c2ccc(C=CC(=O)O)cc2)N1c1ccc(OC(F)(F)F)cc1,5.93,0.009,22.8987,469.15,2,4,5,121.8316,70.0,5.9292 |
| Cc1ccc(C(=O)N(CCCN)C(c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1,6.53,0.223,30.78603,516.22,1,4,9,150.2079,76.54,6.53392 |
| Cc1ccc(C(=O)N2CCC(O)C2)c(OCC(O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1,3.06,,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,,25.443,484.24,2,6,6,128.3451,82.47,2.55032 |
| Cc1ccc(C(CCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C,4.83,0.051,15.01137,373.2,2,2,7,113.5272,63.32,4.82994 |
| Cc1ccc(C(SCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1C,4.74,0.045,20.09997,391.16,2,3,7,116.7512,63.32,4.74044 |
| Cc1ccc(C(SCCN)(c2ccccc2)c2cccc(O)c2)cc1,4.68,,127.46943,349.15,2,3,6,107.1222,46.25,4.68442 |
| Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(C(=O)O)cc2)cc1,,,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,,,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,,,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,,,37.630197,364.09,0,3,3,91.0714,34.89,4.60392 |
| Cc1ccc(-c2ccc3c(ccc4sc5c(c43)NCC(C)NC5=O)n2)cn1,,,17.606556,374.12,2,5,1,110.5119,66.91,4.36372 |
| Cc1ccc(-c2cccc(-c3nn[nH]n3)c2)cc1,,,133.524864,236.11,1,3,2,69.7867,54.46,2.84212 |
| Cc1ccc(-c2cccc(S3(=O)=NC(=O)C(C)N3)c2)cc1,,,49.61385,300.09,1,2,2,83.0561,58.53,2.92222 |
| Cc1ccc(CCNC(=O)c2ccc3sc(CO)nc3c2)cc1,,,108.539838,326.11,2,4,5,92.759,62.22,3.06952 |
| Cc1ccc(CNS(=O)(=O)N2CCN(C(C=N)=C(OCC3(C)CC3)C(=O)Nc3cccc(Cl)c3)CC2)cc1N,3.5,,49.86828,574.21,4,7,11,153.6813,140.85,3.49919 |
| Cc1ccc(-n2c(C)cc(C=C3SC(=O)NC3=O)c2C)cc1,,,45.237654,312.09,1,4,2,89.0867,51.1,3.72646 |
| Cc1ccc(N2CC(COc3ccc(-c4noc(C)n4)cc3)C2)nn1,2.66,0.06,67.194963,337.15,0,7,5,92.438,77.17,2.65864 |
| Cc1ccc(NC(=O)c2cc(-c3cc4cc(C(=O)O)ccc4o3)ccc2N2CCCCC2)cc1,6.35,,89.0505,454.19,2,4,5,133.8055,82.78,6.34902 |
| Cc1ccc(NC(=O)C2CC2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,2.79,,12.7215,417.22,1,6,4,123.1407,70.47,2.79442 |
| Cc1ccc(NC(=O)c2cccc(F)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.84,,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,,50.886,538.27,1,8,5,159.2142,82.94,3.53482 |
| Cc1ccc(NC(=O)c2ccccc2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,3.7,,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,,17.8101,471.21,1,6,4,136.1402,70.47,3.83732 |
| Cc1ccc(NC(=O)c2ccnc(N3CCOCC3)c2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O,2.93,,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,,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,,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,,17.8101,460.17,1,8,4,131.8542,83.36,3.15472 |
| Cc1ccc(Nc2nc3ccc(N4CCN(C)CC4)cc3[nH]2)nc1,2.76,0.183,49.61385,322.19,2,5,3,98.0604,60.08,2.76172 |
| Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC(C)C(C)(C)C)c(C)nn2-c2ccccc2)cc1,4.45,0.042,17.784657,454.2,2,5,6,126.6717,93.09,4.45434 |
| 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,,89.0505,868.48,8,16,7,212.7774,235.68,1.2417 |
| Cc1ccc2c(c1)c(-c1ccnc3c(C(F)(F)F)cccc13)c(C)n2CC(=O)O,5.58,0.004,6.10632,398.12,1,3,3,104.7868,55.12,5.57674 |
| Cc1ccc2c(c1)c(-c1ccnc3c(Cl)cccc13)c(C)n2CC(=O)O,5.21,0.006,5.0886,364.1,1,3,3,104.7948,55.12,5.21134 |
| Cc1ccc2c(c1)c(-c1ccnc3cc(C(F)(F)F)ccc13)c(C)n2CC(=O)O,5.58,0.004,6.61518,398.12,1,3,3,104.7868,55.12,5.57674 |
| Cc1ccc2c(c1)c(-c1ccnc3cc(Cl)ccc13)c(C)n2CC(=O)O,5.21,0.002,9.66834,364.1,1,3,3,104.7948,55.12,5.21134 |
| Cc1ccc2c(c1)c(-c1ccnc3ccccc13)c(C)n2CC(=O)O,4.56,,7.6329,330.14,1,3,3,99.7848,55.12,4.55794 |
| Cc1cccc(-c2ccc(CNC(=O)CCCc3ccc4cccnc4n3)cc2)c1,,,153.319518,395.2,1,3,7,120.9377,54.88,5.24432 |
| Cc1ccccc1-n1c(Cn2nc(-c3ccc(O)c(F)c3)c3c(N)ncnc32)nc2cccc(C)c2c1=O,,,101.288583,507.18,2,9,4,142.7102,124.74,4.28444 |
| CC1CN(C(=O)C2CN(C(C)(C)C)CC2c2ccc(F)cc2F)CC(C)C1(O)c1ccccc1,,,63.912816,470.27,1,3,3,129.1618,43.78,4.7809 |
| CC1CN(C(=O)NC(Cc2ccc(F)cc2)C(=O)N2CCC(C(=O)NC(C)(C)C)(C3CCCCC3)CC2)CC(C)N1,,,27.274896,571.39,3,4,6,158.7741,93.78,4.2324 |
| CC1CN(c2cc(=O)c3cc(C(=O)N(C)C)cc(CN(C)c4cc(F)cc(F)c4)c3o2)CCO1,3.63,,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,,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,,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,,10.1772,523.21,0,8,4,139.7785,84.69,3.0286 |
| Cc1cn(-c2ccc(CNS(=O)(=O)c3cc(F)ccc3F)cc2)c(C)n1,3.25,,24.42528,377.1,1,4,5,93.4215,63.99,3.24584 |
| CC1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1,,,34.34805,434.12,1,3,6,114.3998,60.85,3.8959 |
| CC1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1S(=O)(=O)Cc1ccccc1,,,22.13541,436.12,1,4,7,113.3026,77.92,3.0032 |
| Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C(NC(C)(C)C)c3ccccn3)ns2)n1,4.5,0.012,30.02274,459.2,3,9,6,129.6711,108.71,4.50042 |
| Cc1cn2c(-c3cn[nH]c3)cnc2c(Nc2ccc(C(=O)N3CCNCC3)cc2F)n1,2.36,,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)c1,3.81,0.089,3.05316,500.16,1,6,4,120.7272,96.77,3.8109 |
| CC1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1,2.93,,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)n1,2.86,0.26,5.0886,412.17,2,7,4,111.5608,107.85,2.86227 |
| CC1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2ccc(NC(=O)NC3CC3)cc2)n1,2.69,,96.17454,471.19,2,7,6,126.0272,113.52,2.6863 |
| CC1COCCN1c1nc(N2CCOCC2C)c2ccc(-c3ccc4nc[nH]c(=O)c4c3)nc2n1,2.38,,448.81452,473.22,1,9,3,133.9447,109.36,2.3785 |
| CC1COCCN1c1nc(N2CCOCC2C)c2ccc(-c3cccc(C(=O)NCCO)c3)nc2n1,,,25.443,492.25,2,9,6,137.442,112.94,1.8641 |
| Cc1nc(C(=O)Nc2ccnc(Cl)n2)c(C)n1-c1ccc(F)cc1,3.32,,2.518857,345.08,1,5,3,87.9912,72.7,3.32394 |
| 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,,66.1518,670.2,1,5,9,177.6451,104.64,7.69312 |
| Cc1nc(CSc2nc(NC(C)CO)c3sc(=O)[nH]c3n2)cs1,2.23,0.0087,8.39619,369.04,3,9,6,94.6182,103.79,2.22952 |
| Cc1nc(Nc2nc3cnc(N4CCN(C)CC4)cc3[nH]2)cc(C2CC2)c1F,3.17,0.051,28.75059,381.21,2,6,4,107.7884,72.97,3.17322 |
| Cc1nc2c(ncc3c2ccn3Cc2ccc(F)cc2)c(=O)n1O,2.48,,35.87463,324.1,1,6,2,86.7175,72.94,2.47932 |
| Cc1ncc(C(O)c2c3cc(Cl)cc(C)c3nc3[nH]nc(C)c23)cn1,3.56,,5.0886,353.1,2,5,2,96.7095,87.58,3.56146 |
| Cc1nn(C)c2cc(N3CCN(C(=O)C4CCCCC4C(=O)NC4(C#N)CC4)C(C)C3)ccc12,2.9,0.28,18.853263,462.27,1,6,4,130.0077,94.26,2.8976 |
| Cc1nn(C2CCCC2)c(C)c1S(=O)(=O)NC(C)CNc1cccc2c1cnn2-c1ccc(F)nc1,4.27,5e-05,119.5821,511.22,2,8,8,136.3022,106.73,4.26694 |
| Cc1nn(C2CCCCC2)c(N)c1-c1ccccc1,,,35.11134,255.17,1,3,2,78.9344,43.84,3.94592 |
| Cc1nnc2ncc(-c3ccc(F)cc3)nn12,1.63,,124.92513,229.08,0,5,1,58.708,55.97,1.63382 |
| Cc1noc(C)c1-c1ccc(CNS(=O)(=O)c2c(C)noc2C)cc1,,,48.468915,361.11,1,6,5,91.4155,98.23,3.04178 |
| Cc1noc2cc(N3CCN(C(=O)C4CCCCC4C(=O)NC4(C#N)CC4)C(C)C3)ccc12,3.15,0.2,76.83786,449.24,1,6,4,123.3027,102.47,3.1521 |
| CCC(=C(c1ccc(O)cc1)c1ccc(C=CC(=O)O)cc1)c1ccccc1,,,139.809285,370.16,2,2,6,113.8676,57.53,5.8591 |
| CCC(=O)NC1CCC(C(=O)N(C)c2ccc(-c3nc4ccccc4o3)cc2)C1,,,11.627451,391.19,1,4,5,112.4177,75.44,4.1525 |
| CCC(c1ccccn1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,7.08,,17.8101,510.15,1,3,7,137.4778,70.5,7.0779 |
| 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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,27.9873,540.13,2,4,9,137.1343,103.78,4.8594 |
| CCC(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12,,,13.128588,397.08,3,8,7,100.3289,96.95,3.4218 |
| CCC(CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12,,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,23.40756,525.11,1,4,8,133.9986,91.75,5.3548 |
| CCc1cc(C(SCC(N)C(=O)O)(c2ccccc2)c2ccccc2)ccc1C,4.99,0.016,62.08092,405.18,2,3,8,121.3922,63.32,4.99442 |
| CCc1cc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)ccc1N(CC)CC,5.89,,94.1391,447.24,2,4,11,134.4101,70.0,5.8886 |
| CCC1CC2C(CCC3(S(=O)(=O)c4ccc(C(F)(F)F)cc4)c4c(F)ccc(F)c4OCC23)NS1(=O)=O,4.54,0.019,0.76329,565.1,1,5,3,122.9143,89.54,4.5417 |
| CCc1nc2cc(O)ccc2c(Oc2ccc(C=CC(=O)O)cc2)c1-c1ccccc1,,,98.97327,411.15,2,4,6,121.4076,79.65,6.0599 |
| CCc1nn(C2CCCC2)c2c1CCn1c(-c3cccs3)nnc1-2,5.57,0.078,15.2658,339.15,0,6,3,95.143,48.53,4.1037 |
| CCCC(CO)Nc1nc(SC(C)c2cccc(C#N)c2)nc2[nH]c(=O)sc12,,,56.966877,415.11,3,8,8,112.8692,114.69,3.67748 |
| CCCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1,,,65.948256,485.23,3,6,15,137.7542,94.66,3.7054 |
| CCN(C(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1)C1CCCCC1,,,24.17085,519.19,1,7,8,139.895,110.33,5.1229 |
| CCN(C)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1,4.17,,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,,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,,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,,43.2531,485.21,1,6,7,131.1632,75.02,4.5629 |
| CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCCO)cc1C(C)(C)C,7.01,,83.9619,489.29,2,4,11,148.3491,70.0,7.0138 |
| CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1,5.33,,27.9873,419.21,2,4,10,125.0321,70.0,5.3262 |
| CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCCO)cc1C(C)(C)C,6.62,,55.9746,475.27,2,4,10,143.7321,70.0,6.6237 |
| CCN(CC)c1ccc(-c2cc(-c3ccc(C(=O)O)cc3)ccc2OCCO)cc1C(C)(C)C,6.23,,55.9746,461.26,2,4,9,139.1151,70.0,6.2336 |
| CCn1c(C(C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C(F)(F)F)cc21,2.78,0.24,3.05316,424.09,1,7,5,95.8925,113.56,2.77618 |
| CCn1c(C(C)NS(=O)(=O)c2ccc(C#N)nc2)nc2cnc(C3CC3)cc21,2.63,0.19,0.50886,396.14,1,7,6,102.8655,113.56,2.63478 |
| CCNC(=N[S+]([O-])c1sc2ccc(Cl)cc2c1C)N1CC(CC)C=N1,4.18,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,48.3417,374.15,2,4,3,100.4902,102.81,2.0789 |
| CCNC(=NS(=O)(=O)c1ccc2ccccc2c1)N1CC(CC)C=N1,2.82,,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,,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,,129.7593,322.15,1,3,4,88.4555,74.13,1.97682 |
| CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1CC(C)(C)C=N1,2.32,0.37,35.6202,342.09,1,3,3,88.7285,74.13,2.3218 |
| CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1CC(CC)(CC)C=N1,3.1,,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,,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,,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,,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,,122.1264,382.12,1,3,3,100.4655,74.13,3.2461 |
| CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCNCC2,1.67,0.34,7.6329,383.12,2,4,3,99.4842,86.16,1.6654 |
| CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1CC2(C=N1)CCOCC2,2.09,,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,,272.2401,408.08,1,3,4,103.8385,74.13,3.5661 |
| CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccccc1,3.43,,185.7339,390.09,1,3,4,103.8805,74.13,3.427 |
| CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccco1,3.02,,234.0756,380.07,1,4,4,96.1465,87.27,3.02 |
| CCNC(=NS(=O)(=O)c1cccc(Cl)c1)N1N=CCC1c1ccncc1,2.82,,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,,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,,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,,117.0378,338.14,1,4,5,90.2705,83.36,1.677 |
| CCNC(=NS(=O)(=O)c1cccc2ccccc12)N1CC(CC)C=N1,2.82,,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,,2.5443,308.13,1,3,3,83.7185,74.13,1.6684 |
| CCNC(=NS(=O)(=O)c1ccccc1)N1CC(CC)C=N1,1.67,,38.1645,308.13,1,3,4,83.7185,74.13,1.6684 |
| CCNC(=NS(=O)(=O)c1ccccc1Cl)N1CC(CC)C=N1,2.32,,99.2277,342.09,1,3,4,88.7285,74.13,2.3218 |
| CCNC(=O)c1cnc(N)c(OC2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1,2.78,,8.65062,488.15,2,6,7,109.4286,106.78,2.7797 |
| CCNC(=O)Nc1ccc(-c2nc3c(c(N4CCOCC4C)n2)S(=O)(=O)CC3)cc1,1.84,,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,,71.2404,445.18,2,7,4,118.1642,113.52,2.23 |
| CCOC(=O)C=CC(CC1CCNC1=O)NC(=O)C(CC(=O)C(NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1,,,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,,,116.299953,381.16,1,6,4,105.8117,85.61,3.48832 |
| CCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,,,130.497147,493.22,1,8,7,138.0097,93.48,2.966 |
| CCOc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)CC3,3.01,,59.02776,355.13,1,5,4,92.931,67.59,3.0099 |
| CCOc1ccc(Cc2cc(C34OCC(CO)(O3)C(O)C(O)C4O)ccc2C)cc1,1.01,,5.0886,416.18,4,7,6,108.1482,108.61,1.01152 |
| CCOc1ccc2c(Oc3ccc(C=CC(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3C)c(=O)oc2c1,6.96,,50.886,526.12,1,6,8,133.6948,95.2,6.95582 |
| CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1,4.04,0.013,13.48479,515.1,2,7,8,130.3362,125.36,4.04398 |
| CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2cc(-c3cccnc3OCc3ccc(OC(F)(F)F)cc3)cs2)cc1,5.9,0.001,21.62655,633.12,2,8,11,154.3632,123.69,5.8972 |
| CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cc(F)c3OC)cs2)cc1,4.41,0.0017,14.24808,458.08,1,6,7,117.4825,96.26,4.40928 |
| CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cc(C#N)cnc3OCC(F)(F)F)cs2)cc1,4.6,0.0006,15.01137,509.07,1,7,8,120.3175,109.15,4.59768 |
| CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(-c3cccnc3Oc3ccc(OC(F)(F)F)cc3)cs2)cc1,6.48,,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,,21.88098,576.1,1,7,10,141.5095,94.59,6.2625 |
| Clc1ccc(Cn2c(-c3nn[nH]n3)cc3ccccc32)cc1Cl,,,32.770584,343.04,1,4,3,90.6737,59.39,4.1765 |
| CN(C)C(=O)c1cc(CN2CCOc3c(F)cc(F)cc32)c2oc(N3CCOCC3)cc(=O)c2c1,3.01,,17.8101,485.18,0,7,4,126.4365,75.46,3.0086 |
| CN(C)C(=O)c1cc(CN2CCOc3ccc(F)cc32)c2oc(N3CCOCC3)cc(=O)c2c1,2.87,,30.5316,467.19,0,7,4,126.4785,75.46,2.8695 |
| CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O,,,11.373021,501.2,2,6,8,130.671,98.66,4.0976 |
| CN(C)Cc1ccc(C(=O)Cn2ccc(OCc3ccc(Br)cn3)cc2=O)cc1,3.53,,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,,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,,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,,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,,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,,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,,101.772,381.16,0,3,3,110.2065,28.48,4.0918 |
| CN(C)CCCOc1ccc(-c2cc3c(cc2F)ncc2c3n(C3CCOCC3)c(=O)n2C)cn1,3.77,,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,,8.90505,447.23,1,8,7,128.6548,85.41,2.9765 |
| CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CCOCC2)c(=O)n4C)cn1,3.63,0.29,8.39619,461.24,0,8,7,133.467,74.41,3.6322 |
| CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3n2)n(C2CCOCC2)c(=O)n4C)cn1,3.03,,32.56704,462.24,0,9,7,131.262,87.3,3.0272 |
| CN(C)S(=O)(=O)CC(C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1,5.2,,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,,12.46707,582.17,1,4,8,150.9256,94.99,5.8377 |
| CN(C)S(=O)(=O)NC(=O)CCCc1c(-c2ccc(F)cc2)[nH]c2ccc(C#N)cc12,,,111.9492,428.13,2,4,7,112.0952,106.06,3.09098 |
| CN(CC(C1CC1)N1C(=O)C(C)(CC(=O)O)CC(c2cccc(Cl)c2)C1c1ccc(Cl)cc1)S(=O)(=O)C1CC1,5.73,,40.7088,592.16,1,4,10,151.2926,94.99,5.7342 |
| CN=C1CN(O)C(c2ccccc2)=c2cc(Cl)ccc2=N1,2.95,0.048,9.897327,299.08,1,3,1,83.0365,48.19,1.8492 |
| CN1C(=N)NC2(c3cc(-c4cccc(C#N)c4)cs3)CN(c3ncc(F)cn3)CC2C1=O,2.54,,5.0886,447.13,2,7,3,117.4734,109.0,2.54395 |
| CN1C(=O)Cn2c1nc1nc(N3CCCC(N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O,0.56,,0.25443,436.18,1,9,3,114.8374,126.07,0.55598 |
| Cn1c(=O)n(C2CCCOC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)c(F)cc3ncc21,4.7,,10.1772,519.26,0,8,7,145.162,74.41,4.6956 |
| Cn1c(=O)n(C2CCOCC2)c2c3cc(-c4ccc(OCCCN5CCCCC5)nc4)c(F)cc3ncc21,4.7,,13.48479,519.26,0,8,7,145.162,74.41,4.6956 |
| Cn1cc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)cc4)C3)c(C(N)=O)n2)cn1,2.7,,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,,35.6202,502.18,1,6,7,124.2209,99.68,3.6971 |
| Cn1cc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cn1,2.22,,30.02274,342.13,0,8,3,96.165,87.2,2.2183 |
| CN1CCC(c2ccc3nc(Nc4ccc(C(F)(F)F)cn4)[nH]c3c2)CC1,4.53,0.134,11.95821,375.17,2,4,3,98.0874,56.84,4.5295 |
| CN1CCN(c2cc(Cl)c3nc(Nc4ccc(Br)cn4)[nH]c3c2)CC1,3.87,0.301,22.8987,420.05,2,5,3,106.0334,60.08,3.8692 |
| CN1CCN(c2ccc3nc(Nc4ccc(Br)cn4)[nH]c3c2)CC1,3.22,0.115,34.85691,386.09,2,5,3,101.0234,60.08,3.2158 |
| CN1CCN(c2nc3ccccc3cc2Cn2nc(-c3ccc4nc(N)sc4c3)c3c(N)ncnc32)CC1,,,19.311237,522.21,2,11,4,153.3168,127.9,3.6157 |
| CN1CCN(Cc2ccc3nc(Nc4ccc(C(F)(F)F)cn4)[nH]c3c2)CC1,3.47,0.275,19.08225,390.18,2,5,4,101.3894,60.08,3.4677 |
| 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,,86.5062,637.21,1,5,8,166.3086,98.23,5.5235 |
| Cn1cnc(-c2ccc(OC3CCN(C(=O)Cc4ccc(OC(F)(F)F)c(F)c4)CC3)c(C(N)=O)c2)c1,3.84,,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,,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,,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,,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,,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,,33.0759,503.18,1,7,7,122.0159,112.57,3.0921 |
| Cn1cnc2c(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)ccc21,,,8.421633,353.19,1,3,3,111.3024,43.84,5.2452 |
| Cn1nccc1CCOc1ccc(C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1,3.88,0.0016,30.5316,471.2,0,8,6,118.821,73.37,3.8821 |
| Cn1sc(=O)c2cc(S(N)(=O)=O)ccc21,,,70.070022,244.0,1,5,1,58.4392,82.16,0.2474 |
| CNC(=O)c1cc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)ccc1OC,2.51,,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,,37.91007,528.23,1,9,6,138.0452,101.94,3.103 |
| CNC(=O)c1ccc(O)cc1OCC(O)CN1CCC2(CC1)Cc1cc(F)ccc1O2,2.1,,66.1518,430.19,3,6,6,112.1358,91.26,2.1003 |
| CNC(=O)c1cnc(N)c(OC2CN(C(=O)Cc3ccc(OC(F)(F)F)cc3)CC2(F)F)c1,2.39,,3.56202,474.13,2,6,6,104.8116,106.78,2.3896 |
| CNC(=O)c1nnc2ccc(-c3ccc(OCCCN(C)C)nc3)cc2c1NC(C)C1CCOCC1,3.61,0.04,10.43163,492.28,2,8,10,141.4529,101.5,3.6089 |
| CNC(=O)Nc1ccc(-c2nc(N3CCOCC3C)cc(C(C)(C)S(C)(=O)=O)n2)cc1,2.4,,92.35809,447.19,2,7,5,121.0432,113.52,2.3997 |
| CNc1ncnc2c(CNc3cc(NC(=O)c4ccc5c(c4)OCCO5)ccc3C)cccc12,,,106.071867,455.2,3,7,6,132.9756,97.4,4.61552 |
| CNc1snc(SCc2nnc3ncc(-c4ccc(F)cc4)nn23)c1C(N)=O,2.21,,93.63024,416.06,2,10,6,103.7106,123.98,2.2148 |
| CNCc1cc(C(=O)N(C)C)ccc1Oc1ccc(Cl)cc1OC,3.56,,53.4303,348.12,1,4,6,95.3012,50.8,3.5621 |
| CNCCCOc1ccc(-c2ccc3ncc4c(c3c2)n(C2CC(OC)C2)c(=O)n4C)cn1,3.29,,11.19492,447.23,1,8,8,128.8177,83.2,3.2884 |
| CNS(=O)(=O)c1cc(-c2sc(NC(C)=O)nc2C)cc2c1C(=O)N(C(C)C1CC1)C2,2.74,0.09,1.27215,448.12,2,6,6,114.8957,108.47,2.73932 |
| COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12,,,320.301927,371.15,1,8,4,96.3247,103.55,2.5822 |
| COC(=O)N1CCN(C2CCC(Nc3ncnn4ccc(C(C)CC(N)=O)c34)CC2)CC1,1.82,0.37,7.6329,443.26,2,8,6,120.4311,118.09,1.8153 |
| COc1c(C(C)(C)C)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12,3.42,,20.09997,494.16,2,7,5,137.1152,123.15,3.4186 |
| COc1c(C(F)(F)F)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12,3.14,,3.81645,506.09,2,7,5,123.4172,123.15,3.1399 |
| COc1c(C=Cc2ccc(NS(C)(=O)=O)cc2)cc(-c2c[nH]c(=O)[nH]c2=O)cc1C(C)(C)C,3.58,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,0.25443,528.13,2,7,7,135.3312,123.15,3.4178 |
| COc1c(CC(F)(F)F)cc(-n2ccc(=O)[nH]c2=O)c2ncc(-c3ccc(NS(C)(=O)=O)cc3)cc12,3.23,,2.03544,520.1,2,7,6,128.1742,123.15,3.2259 |
| COc1cc(C(CO)CO)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,,,50.758785,425.13,3,8,7,114.4173,104.8,3.2651 |
| COc1cc(C)c2nc3[nH]nc(C)c3c(CN3CCCOCC3)c2c1,2.96,,20.736045,340.19,1,5,3,98.1337,63.27,2.95884 |
| COc1cc(C)c2nc3[nH]nc(C)c3c(NC3CCOCC3)c2c1,3.33,,4.32531,326.17,2,5,3,94.8844,72.06,3.32744 |
| COc1cc(-c2ccc3c(c2)CN(c2cccc(CC#N)c2)C3=O)cnc1OC,3.99,,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,,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,,25.443,376.13,0,8,5,98.9255,106.16,2.04128 |
| COc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,,,70.070022,479.21,1,8,6,133.3927,93.48,2.5759 |
| COc1cc(C2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,,,61.037757,476.17,1,7,5,131.7337,84.65,4.9228 |
| COc1cc(Cn2ccc3c4c(ncc32)C(=O)N(O)CC4)ccc1F,2.62,,87.26949,341.12,1,5,3,88.314,67.59,2.6198 |
| COc1cc(F)ccc1Cn1ccc2c3c(ncc21)C(=O)N(O)C(C)(C)C3,3.4,,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,,73.27584,355.13,1,5,3,92.769,67.59,3.3124 |
| COC1CC(n2c(=O)n(C)c3cnc4cc(F)c(-c5ccc(C(=O)NCCN(C)C)nc5)cc4c32)C1,2.73,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,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,,7.6329,501.27,0,8,8,145.182,74.41,4.5549 |
| COc1cc(N2CC3CNCC(C2)O3)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,,,35.11134,477.17,2,9,5,131.2484,88.84,3.3739 |
| COc1cc(N2CCN(C(=O)C(C)O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,,,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)ccc1C1CC1,3.59,0.081,63.6075,464.28,1,5,6,129.5257,85.67,3.58848 |
| COc1cc(N2CCN(C(=O)CO)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,,,31.29489,493.16,2,9,6,133.3835,108.12,2.8378 |
| COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccccn23)n1,3.87,0.033,17.55567,477.17,1,8,5,131.9717,87.89,3.8654 |
| COc1cc(-n2cnc3cc(-c4ccc(Cl)cc4)sc3c2=O)ccc1OCC(O)C1CC1,,,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,,,31.29489,548.06,2,8,9,137.3511,120.11,5.0429 |
| COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccn3)c12,,,8.243532,415.16,1,7,4,117.4327,98.83,4.16254 |
| COc1cc2c(cc1OC)-c1c(-c3cccnc3)nc(C)n1CC2,3.49,,1.01772,321.15,0,5,3,92.439,49.17,3.49382 |
| COc1cc2c(cc1OC)-c1c(-c3cccnc3)ncn1CC2,3.19,,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,,167.9238,426.17,0,7,4,117.4255,69.48,4.1174 |
| COc1cc2c(cc1OC)-c1c(-c3cnc(C(=O)NC4CCOCC4)s3)ncn1CC2,3.16,,3.56202,440.15,1,8,5,116.8862,87.5,3.1557 |
| COc1cc2c(cc1OC)-c1c(-c3cnco3)ncn1CC2,2.78,,63.6075,297.11,0,6,3,79.968,62.31,2.7784 |
| COc1cc2c(cc1OC)-c1c(-c3cncs3)nc(C)n1CC2,3.56,,19.08225,327.1,0,6,3,90.316,49.17,3.55532 |
| COc1ccc(C(=O)NC2CC2)c(OCC(O)CN2CCC3(CC2)Cc2cc(Cl)ccc2O3)c1,3.45,,38.1645,486.19,2,6,8,129.173,80.26,3.4502 |
| COc1ccc(C(CCCN)(c2ccccc2)c2ccccc2)cc1,4.77,0.093,1.27215,331.19,1,2,7,104.0484,35.25,4.7685 |
| COc1ccc(C(SCC(N)C(=O)O)(c2ccccc2)c2ccccc2)cc1,4.13,0.093,15.77466,393.14,2,4,8,113.8292,72.55,4.1322 |
| COc1ccc(C)c(Nc2ncc3ccn(-c4ccccn4)c3n2)c1,,,260.358219,331.14,1,6,4,97.6737,64.86,3.87612 |
| COc1ccc(C=C2NC(=O)NC2=O)cc1,,,101.288583,218.07,2,3,2,57.6454,67.43,0.8755 |
| COc1ccc(-c2cc(=O)[nH]c(=S)n2CCN)c(OC)c1,1.55,0.7,7.37847,307.1,2,6,5,83.4811,82.27,1.54879 |
| COc1ccc(-c2ccc3c(c2)CN(c2cccc(CC#N)c2)C3=O)cc1OC,4.6,,66.1518,384.15,0,4,5,111.2545,62.56,4.59728 |
| COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1C(=O)N(C)C,2.85,,10.864161,506.26,0,9,5,142.5925,93.15,2.8524 |
| COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1C(C)O,3.2,,96.734286,479.25,1,9,5,135.2088,93.07,3.2039 |
| COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1C(N)=O,2.25,,84.47076,478.23,1,9,5,133.0929,115.93,2.2495 |
| COc1ccc(-c2ccc3c(N4CCOCC4C)nc(N4CCOCC4C)nc3n2)cc1CO,2.64,,92.61252,465.24,1,9,5,130.4978,93.07,2.6429 |
| COc1ccc(-c2nnc(C(=O)N3CC(Oc4ccc(CN5CC6(COC6)C5)cc4)C3)o2)cc1,2.48,0.26,27.9873,462.19,0,8,7,121.5765,90.16,2.4808 |
| COc1ccc(Cc2cc(C34OCC(CO)(O3)C(O)C(O)C4O)ccc2C)cc1,0.62,0.00206,5.34303,402.17,4,7,5,103.5312,108.61,0.62142 |
| COc1ccc(Cc2cc(C3OC(CO)C(O)C(O)C3O)ccc2C)cc1,1.11,,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,,111.9492,386.17,3,6,4,102.3754,88.38,1.51742 |
| COc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1,2.92,,150.87699,335.12,0,6,4,89.771,65.2,2.9248 |
| COc1ccc(Cn2nnc3ncc(-c4ccc(F)cc4)nc32)cc1,3.08,,358.7463,335.12,0,6,4,90.608,65.72,3.0843 |
| COc1ccc(Cn2nnc3ncc(-c4cnn(C)c4)nc32)cc1,1.68,,97.95555,321.13,0,8,4,87.416,83.54,1.6787 |
| COc1ccc(CNC(=O)CSc2nc3cccnc3s2)cc1,,,153.319518,345.06,1,6,6,92.9797,64.11,3.1084 |
| COC1CCC(n2nc(C)c(C(=O)NC(C)C(C)(C)C)c2NS(=O)(=O)c2ccc(C)cc2)CC1,4.6,0.073,9.15948,490.26,2,6,7,133.6367,102.32,4.59524 |
| COc1ccc(NC(C)=O)c(OCC(N)CN2CCC3(CC2)Cc2cc(F)ccc2O3)c1,2.97,,8.90505,443.22,2,6,7,119.9051,86.05,2.9685 |
| COc1ccc(S(=O)(=O)N2CC(C(=O)N3CCCNCC3)c3ccccc32)c2ccccc12,2.96,0.006,17.8101,465.17,1,5,4,128.2815,78.95,2.9628 |
| COC1CCC2(CC1)Cc1ccc(OCC(C)C)cc1C21N=C(C)C(N)=N1,,,18.420732,369.24,1,5,4,108.5864,69.2,3.8374 |
| COc1ccc2c(c1)CC(C)N(CC(C)C)C2c1ccc(C=CC(=O)O)cc1,4.79,0.02,142.4808,379.21,1,3,6,112.6588,49.77,4.785 |
| COc1ccc2c(Cc3ccc(C=CC(=O)O)cc3)c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc2c1,6.06,,58.5189,496.11,1,5,7,127.0728,85.97,6.0558 |
| COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C(C)(C)O)c1,,,101.772,548.1,3,8,9,140.111,122.55,3.996 |
| COc1ccccc1C(=O)Nc1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1,3.71,,12.7215,483.23,1,7,5,142.7342,79.7,3.70682 |
| COc1ccccc1-c1csc(-n2ncc(C#N)c2N)n1,,,139.809285,297.07,1,7,3,80.3514,89.75,2.45828 |
| COc1ccccc1SCC(C)CNC1COc2ccccc2SC1,,,130.497147,375.13,1,5,7,107.3337,30.49,4.5663 |
| COc1ccnc(CCc2nc3ncc(Br)cc3[nH]2)c1,,,8.14176,332.03,1,4,4,79.7857,63.69,2.9092 |
| COc1nc(N2CC3C(=O)N(C)C(=N)NC3(c3ccc(F)cc3F)C2)nc(C)c1F,1.54,0.05,4.57974,420.15,2,6,3,100.6504,94.44,1.53899 |
| COc1ncc(C)cc1CCC(O)(CC(=O)O)C(=O)O,0.62,,17.8101,283.11,3,5,7,68.6854,116.95,0.62162 |
| COc1ncccc1-c1cccc2c(N)c3c(nc12)CN(C1CCC1)C3=O,,,12.416184,360.16,1,5,3,103.4509,81.34,3.3959 |
| COCC(C)CN1C(C)Cc2cc(O)ccc2C1c1c(F)cc(C=CC(=O)O)cc1F,4.39,0.038,114.4935,431.19,2,4,7,113.8896,70.0,4.3867 |
| COCC(C)CN1C(C)Cc2cc(O)ccc2C1c1ccc(C=CC(=O)O)cc1,4.11,0.16,17.8101,395.21,2,4,7,113.9736,70.0,4.1085 |
| COCC(C)CN1C(c2c(F)cc(C=CC(=O)O)cc2F)c2ccc(O)cc2CC1(C)C,4.78,0.01,223.8984,445.21,2,4,7,118.5066,70.0,4.7768 |
| COCc1ccc(-c2cc3c(cc2F)ncc2c3n(C(C)C3CCOCC3)c(=O)n2C)cn1,4.22,,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,,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,,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,,25.443,450.21,0,7,5,124.684,71.17,4.3658 |
| COCCN(C)C(=O)c1cc(C(C)Nc2cc(F)cc(F)c2)c2oc(N3CCOCC3)cc(=O)c2c1,3.8,,15.2658,501.21,1,7,8,132.7482,84.25,3.7993 |
| COCCN(C1(C(=O)NO)CN(C(=O)C(C)C)C1)S(=O)(=O)c1ccc(OCc2cc(C)nc3ccccc23)cc1,2.5,,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,,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,,20.3544,501.21,0,7,8,132.8175,75.46,3.2626 |
| COCCNC(=O)c1c(O)c2ncc3c(ccn3Cc3ccc(F)cc3)c2[nH]c1=O,2.15,,15.01137,410.14,3,6,6,109.2357,109.24,2.147 |
| COCCOc1cc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)ccc1NC(=O)CN1CCOCC1,,,111.058695,523.23,1,9,9,144.2117,102.71,2.5925 |
| COCCOc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC(=O)OC)c3)c2n1,,,318.0375,387.15,2,9,8,101.1961,134.35,0.4908 |
| CSc1cn2c(-c3cn[nH]c3)cnc2c(Nc2cc(C)ns2)n1,3.35,0.006,126.45171,343.07,2,8,4,92.4834,83.79,3.34982 |
| FC(F)(F)Oc1ccc(-c2nnc(CCCCc3ccc4cccnc4n3)o2)cc1Cl,,,62.462565,448.09,0,6,7,107.607,73.93,5.7972 |
| Fc1ccc(-c2cnc3nnc(Cc4ccc5ncccc5c4)n3n2)cc1,3.46,,376.5564,356.12,0,6,3,98.52,68.86,3.4644 |
| Fc1ccc(-c2cnc3nnc(COc4ccnc5ccsc45)n3n2)cc1,3.51,,113.98464,378.07,0,8,4,97.923,78.09,3.5141 |
| Fc1ccc(-c2cnc3nnc(CSc4ncnc5[nH]ncc45)n3n2)cc1,2.28,,307.8603,379.08,1,9,4,95.2157,110.43,2.284 |
| Fc1ccc(-c2cnc3nnn(Cc4ccc5ncccc5c4)c3n2)cc1,3.62,,133.83018,356.12,0,6,3,99.357,69.38,3.6239 |
| Fc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1,3.06,,160.2909,323.1,0,5,3,83.177,55.97,3.0553 |
| Fc1ccc(CN2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1,2.36,0.12,9.41391,382.15,0,6,2,89.428,49.55,2.3616 |
| Fc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1,2.6,0.02,132.3036,380.14,0,6,3,89.674,49.56,2.6044 |
| Fc1cccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F,2.74,0.017,55.9746,398.13,0,6,3,89.632,49.56,2.7435 |
| N#CC1(NC(=O)C2CCCCC2C(=O)N2CCN(c3nc4ccncc4s3)CC2)CC1,,,12.46707,438.18,1,7,4,117.3767,102.22,2.31868 |
| N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(-c2cccc(C(F)(F)F)c2)cc1-c1ccnc(CNCCC2CCNCC2)c1,7.23,0.00497,16.53795,719.2,3,10,12,183.9769,141.92,7.22998 |
| N#Cc1ccc(-c2ccc(NC(=O)Nc3ccc(-c4ccnc5nc[nH]c45)cc3)cc2)cc1,,,172.020123,430.15,3,4,4,128.5591,106.49,5.80758 |
| N#Cc1ccc(-c2cnc3nnc(Cc4c[nH]c5ncccc45)n3n2)cc1,2.53,,163.34406,352.12,1,7,3,97.6277,108.44,2.52508 |
| N#Cc1cccc(-c2cccc(C(=O)O)c2)c1,,,20.685159,223.06,1,2,2,63.5523,61.09,2.92348 |
| N#Cc1cccnc1N1CCN(C(=O)c2cccc(Cc3n[nH]c(=O)c4ccccc34)c2)CC1,2.74,0.032,389.2779,450.18,1,6,4,128.6802,105.98,2.74298 |
| N=c1c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1C1CCCC1,,,90.271764,454.09,1,7,3,117.2215,97.29,3.72997 |
| NC(=O)C(CCC1(N2CC(Oc3cccc(O)c3)C2)CCCC1)(c1ccccc1)c1ccccc1,5.02,,307.8603,470.26,2,4,9,137.3872,75.79,5.0198 |
| NC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl,6.13,,7.6329,464.14,1,2,5,129.9444,46.33,6.1329 |
| NC(=O)c1cc2ccc(OC(F)(F)F)cc2n1-c1cccc(CCC(=O)O)c1,3.65,,14.0318145,392.1,2,4,6,94.4327,94.55,3.6452 |
| NC(=O)c1ccn2c(-c3ccccc3)c(-c3ccc(C4(N)CCC4)cc3)nc2c1,,,9.464796,382.18,2,4,4,114.2983,86.41,4.1051 |
| NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1,3.85,,7.6329,343.17,2,3,4,103.3433,82.0,3.8524 |
| NC(=O)NC(=O)C(Nc1ccc2c(c1)CCC2)c1ccccc1,,,35.11134,309.15,3,3,4,88.9988,84.22,2.5234 |
| NC1(C(=O)NCc2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1,2.23,0.22,38.1645,384.15,3,5,4,105.5528,99.93,2.2254 |
| NC1(c2ccc(-c3c(-c4ccccc4)ccc4ccnn34)cc2)CCC1,,,26.028189,339.17,1,3,3,105.7804,43.32,5.0062 |
| NC1(c2ccc(-c3c(-c4ccccc4)ccn4ccnc34)cc2)CCC1,,,23.204016,339.17,1,3,3,105.7804,43.32,5.0062 |
| NC1(c2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CCC1,5.91,,34.322607,350.18,1,2,3,112.3314,38.91,5.9067 |
| NC1(c2ccc(-c3nc4ccccn4c3-c3ccccc3)cc2)CCC1,5.01,,46.30626,339.17,1,3,3,105.7804,43.32,5.0062 |
| NC1(c2ccc(-c3ncc4cccnc4c3-c3ccccc3)cc2)CCC1,,,49.61385,351.17,1,3,3,110.1264,51.8,5.3017 |
| NC1(c2ccc(-c3ncc4cnccc4c3-c3ccccc3)cc2)CCC1,5.3,,763.29,351.17,1,3,3,110.1264,51.8,5.3017 |
| NC1(c2ccc(-c3ncc4nccn4c3-c3ccccc3)cc2)CCC1,4.4,,7.6329,340.17,1,4,3,103.5754,56.21,4.4012 |
| NC1(c2ccc(-c3nn4ccnc4cc3-c3ccccc3)cc2)CCC1,4.4,,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,5.15,0.0007575,14.298966,498.97,3,7,6,117.8526,122.99,5.1544 |
| NC1=Nc2ccccc2Sc2cccc(F)c21,,,33.533874,244.05,1,3,0,67.3494,38.38,3.3273 |
| NC1=Nc2ccccc2Sc2ccccc21,,,20.201742,226.06,1,3,0,67.3914,38.38,3.1882 |
| Nc1c(-c2ccccc2)nc(Cl)nc1-c1ccccc1,,,118.996911,281.07,1,3,2,82.3264,51.8,4.0462 |
| Nc1nc(C(=O)NCc2cccc3cccnc23)c2ccccc2n1,2.69,0.036,88.54164,329.13,2,5,3,96.8636,93.79,2.6902 |
| Nc1ncc2ncn(CCC(CO)CO)c2n1,-0.6,1.0,13.48479,237.12,3,7,5,62.014,110.08,-0.6006 |
| NCCCCCc1c[nH]c2ccc(F)cc12,,,188.608959,220.14,2,1,5,64.8661,41.81,2.9785 |
| NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1,,,46.30626,435.05,1,4,3,90.3772,77.98,4.2243 |
| O=C(c1ccc(F)cc1OCC(O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2)N1CCC(O)C1,2.9,,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,,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,,35.6202,500.21,2,6,6,133.5521,82.47,3.8811 |
| O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12,,,81.4176,424.08,2,4,5,104.0815,71.33,3.8472 |
| O=C(CC1CCCCCC1)Nc1cccc2c(=O)n(C3CCNC3)ccc12,,,8.65062,367.23,2,4,4,109.1704,63.13,3.8349 |
| O=C(CCCc1ccc2cccnc2n1)NCc1cc(-c2ccc(F)c(C(F)(F)F)c2)no1,,,50.758785,458.14,1,5,7,111.2217,80.91,5.0818 |
| O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1O,,,47.374866,465.19,2,8,5,128.5055,104.48,2.2729 |
| O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCC1CC1,,,242.98065,519.24,1,8,8,145.0597,93.48,3.3561 |
| O=C(CN1CCOCC1)Nc1ccc(-c2cccc3c(=O)cc(N4CCOCC4)oc23)cc1OCCN1CCCC1,,,13.99365,562.28,1,9,9,158.0097,96.72,3.0419 |
| O=C(Nc1cc(-c2ccnc(Nc3ccc(F)cc3)c2)ccn1)C1CCOCC1,,,37.630197,392.16,2,5,5,109.3234,76.14,4.3914 |
| O=C(Nc1cc(-c2ccnc(Nc3ccccc3)c2)ccn1)C1CCOCC1,,,41.268546,374.17,2,5,5,109.3654,76.14,4.2523 |
| O=C(NC1CC1)c1ccc(F)cc1OCC(O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2,3.58,,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,,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,,13.23036,456.18,2,5,7,122.621,71.03,3.4416 |
| O=C(Nc1ccc(N2CCN(C(=O)Nc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F,5.34,,42.99867,577.18,2,7,5,144.0159,106.84,5.3385 |
| O=C(NCC(O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)c2ccccc12,3.47,0.02,10.1772,489.12,3,5,7,129.4607,94.66,3.469 |
| O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl,,,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,,,94.1391,414.15,2,5,4,108.4029,96.85,2.5204 |
| O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CC1CC(F)(F)C1,,,25.443,454.13,1,3,6,102.8622,58.64,4.4438 |
| O=C(NCCO)c1c(O)c2ncc3c(ccn3Cc3ccc(F)cc3)c2[nH]c1=O,1.49,,7.37847,396.12,4,6,5,104.4455,120.24,1.4929 |
| O=C(O)C=Cc1ccc(C2c3ccc(O)cc3CCN2c2ccc(OC(F)(F)F)cc2)cc1,5.54,0.0006,27.9873,455.13,2,4,5,117.2366,70.0,5.5407 |
| O=C(O)C=Cc1ccc(C2c3ccc(O)cc3CCN2c2ccccc2)cc1,4.64,0.012,170.4681,371.15,2,3,4,110.5536,60.77,4.6421 |
| O=C(O)C=Cc1ccc(C2c3ccc(O)cc3CCN2Cc2ccccc2)cc1,4.64,0.007,381.645,385.17,2,3,5,113.6176,60.77,4.6377 |
| O=C(O)C=Cc1ccc(Cc2c(-c3ccc(OC(F)(F)F)cc3)c(=O)oc3cc(O)ccc23)cc1,5.75,,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,,20.3544,466.1,1,4,6,120.5208,76.74,6.0472 |
| O=C(O)c1ccc(-c2ccc(OCCCCO)c(-c3ccc(N4CCCC4)c(C(F)(F)F)c3)c2)cc1,6.49,,55.9746,499.2,2,4,9,132.5371,70.0,6.4891 |
| O=C(O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1,,,23.738319,400.06,1,3,3,85.9633,55.12,5.2751 |
| O=C(O)C1CSC(c2ccccc2Cl)N1C(=O)c1ccc(Cl)cc1,,,39.411207,381.0,1,3,3,95.6963,57.61,4.3344 |
| O=C(O)CC1CCC(c2ccc(-c3ccc4c(c3)CCN4C(=O)Nc3ccccc3)cc2)CC1,6.7,,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,,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,,19.33668,452.21,2,3,5,135.1845,71.33,7.137 |
| O=C(O)CCC(Cc1ccc(OCc2ccccc2)cc1)NC(=O)CCCCCCc1ccccc1,,,44.219934,487.27,2,3,16,142.9515,75.63,6.3509 |
| O=C(O)CCc1ccc(OCc2cc(Cl)ccc2-c2ccccc2)cc1,,,54.397134,366.1,1,2,7,103.6188,46.53,5.6032 |
| O=C(O)CCc1ccc(OCc2cccc(Br)c2)cc1,,,327.756726,334.02,1,2,6,80.8728,46.53,4.0453 |
| O=C(O)CCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1,4.24,,48.3417,354.11,2,2,4,99.1235,56.33,4.2435 |
| O=c1[nH]c2c(O)ccc(C(O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1,,,13.154031,531.12,5,6,11,143.9587,97.38,4.8 |
| O=c1[nH]c2c(O)ccc(C(O)CNCCCSCCOCCc3cccc4ccccc34)c2s1,,,37.604754,498.16,4,7,13,142.353,94.58,4.454 |
| O=C1c2ncc3c(ccn3Cc3ccc(F)cc3)c2CCN1O,2.61,,75.31128,311.11,1,4,2,81.762,58.36,2.6112 |
| O=C1c2ncc3c(ccn3Cc3ccc(F)cc3OC(F)F)c2CCN1O,3.21,,43.2531,377.1,1,5,4,88.394,67.59,3.2126 |
| O=c1c2sccc2n(CC2COc3ccccc3O2)c(=O)n1O,,,343.22607,332.05,1,8,2,83.8825,82.69,1.302 |
| O=c1cc(N2CCOCC2)nc2n(Cc3cccc(Cl)c3Cl)ccn12,,,62.462565,378.07,0,6,3,98.048,51.77,2.6877 |
| O=C1COC2(CCN(S(=O)(=O)c3ccc(-c4ccc5cccnc5c4)cc3)CC2)CN1C1CC1,,,23.204016,477.17,0,5,4,128.5898,79.81,3.4463 |
| O=c1n(Cc2nc3ccccc3n2CCCCO)c2cnccc2n1C1CC1,2.7,,27.9873,377.19,1,7,7,107.4188,77.87,2.7034 |
| O=C1NC(=O)C(=CC=Cc2ccccc2)S1,,,26.638821,231.04,1,3,2,64.6887,46.17,2.5667 |
| O=S(=O)(Nc1ccc(C(F)(F)F)cc1)c1ccc2sc(CO)nc2c1,,,39.411207,388.02,2,5,4,87.7953,79.29,3.6082 |
| O=S(=O)(Nc1ccc2sc(CO)nc2c1)c1ccc(Br)cc1,,,62.462565,397.94,2,5,4,90.4933,79.29,3.3519 |
| OC(c1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)c(F)c1)(C(F)(F)F)C(F)(F)F,,,22.160853,527.18,1,4,6,122.6338,39.6,5.5177 |
| Oc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1,2.62,,237.12876,321.1,1,6,3,84.8838,76.2,2.6218 |
| Oc1ccc(Cc2nnc3ncc(-c4ccc(F)cc4)nn23)cc1Cl,3.28,,159.78204,355.06,1,6,3,89.8938,76.2,3.2752 |
| Oc1ccc(Cn2nnc3ncc(-c4ccc(F)cc4)nc32)cc1,2.78,,127.215,321.1,1,6,3,85.7208,76.72,2.7813 |
| OCCN1CCc2c([nH]c3ccccc23)C1c1ccc(Cl)cc1,3.76,,178.101,326.12,2,2,3,93.9565,39.26,3.7611 |
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