smiles,Constitutional_indices_MW,Constitutional_indices_AMW,Constitutional_indices_Sv,Constitutional_indices_Se,Constitutional_indices_Sp,Constitutional_indices_Si,Constitutional_indices_Mv,Constitutional_indices_Me,Constitutional_indices_Mp,Constitutional_indices_Mi,Constitutional_indices_nAT,Constitutional_indices_nSK,Constitutional_indices_nBT,Constitutional_indices_nBO,Constitutional_indices_nBM,Constitutional_indices_SCBO,Constitutional_indices_RBN,Constitutional_indices_RBF,Constitutional_indices_nDB,Constitutional_indices_nTB,Constitutional_indices_nAB,Constitutional_indices_nH,Constitutional_indices_nC,Constitutional_indices_nN,Constitutional_indices_nO,Constitutional_indices_nP,Constitutional_indices_nS,Constitutional_indices_nF,Constitutional_indices_nCL,Constitutional_indices_nBR,Constitutional_indices_nI,Constitutional_indices_nB,Constitutional_indices_nHM,Constitutional_indices_nHet,Constitutional_indices_nX,Constitutional_indices_H%,Constitutional_indices_C%,Constitutional_indices_N%,Constitutional_indices_O%,Constitutional_indices_X%,Constitutional_indices_nCsp3,Constitutional_indices_nCsp2,Constitutional_indices_nCsp,Ring_descriptors_nCIC,Ring_descriptors_nCIR,Ring_descriptors_TRS,Ring_descriptors_Rperim,Ring_descriptors_Rbrid,Ring_descriptors_MCD,Ring_descriptors_RFD,Ring_descriptors_RCI,Ring_descriptors_NRS,Ring_descriptors_NNRS,Ring_descriptors_nR03,Ring_descriptors_nR04,Ring_descriptors_nR05,Ring_descriptors_nR06,Ring_descriptors_nR07,Ring_descriptors_nR08,Ring_descriptors_nR09,Ring_descriptors_nR10,Ring_descriptors_nR11,Ring_descriptors_nR12,Ring_descriptors_nBnz,Ring_descriptors_ARR,Ring_descriptors_D/Dtr03,Ring_descriptors_D/Dtr04,Ring_descriptors_D/Dtr05,Ring_descriptors_D/Dtr06,Ring_descriptors_D/Dtr07,Ring_descriptors_D/Dtr08,Ring_descriptors_D/Dtr09,Ring_descriptors_D/Dtr10,Ring_descriptors_D/Dtr11,Ring_descriptors_D/Dtr12,Topological_indices_ZM1,Topological_indices_ZM1V,Topological_indices_ZM1Kup,Topological_indices_ZM1Mad,Topological_indices_ZM1Per,Topological_indices_ZM1MulPer,Topological_indices_ZM2,Topological_indices_ZM2V,Topological_indices_ZM2Kup,Topological_indices_ZM2Mad,Topological_indices_ZM2Per,Topological_indices_ZM2MulPer,Topological_indices_ON0,Topological_indices_ON0V,Topological_indices_ON1,Topological_indices_ON1V,Topological_indices_Qindex,Topological_indices_BBI,Topological_indices_DBI,Topological_indices_SNar,Topological_indices_HNar,Topological_indices_GNar,Topological_indices_Xt,Topological_indices_Dz,Topological_indices_Ram,Topological_indices_BLI,Topological_indices_Pol,Topological_indices_LPRS,Topological_indices_MSD,Topological_indices_SPI,Topological_indices_PJI2,Topological_indices_ECC,Topological_indices_AECC,Topological_indices_DECC,Topological_indices_MDDD,Topological_indices_UNIP,Topological_indices_CENT,Topological_indices_VAR,Topological_indices_ICR,Topological_indices_SMTI,Topological_indices_SMTIV,Topological_indices_GMTI,Topological_indices_GMTIV,Topological_indices_Xu,Topological_indices_CSI,Topological_indices_Wap,Topological_indices_S1K,Topological_indices_S2K,Topological_indices_S3K,Topological_indices_PHI,Topological_indices_PW2,Topological_indices_PW3,Topological_indices_PW4,Topological_indices_PW5,Topological_indices_MAXDN,Topological_indices_MAXDP,Topological_indices_DELS,Topological_indices_TIE,Topological_indices_Psi_i_s,Topological_indices_Psi_i_A,Topological_indices_Psi_i_0,Topological_indices_Psi_i_1,Topological_indices_Psi_i_t,Topological_indices_Psi_i_0d,Topological_indices_Psi_i_1d,Topological_indices_Psi_i_1s,Topological_indices_Psi_e_A,Topological_indices_Psi_e_0,Topological_indices_Psi_e_1,Topological_indices_Psi_e_t,Topological_indices_Psi_e_0d,Topological_indices_Psi_e_1d,Topological_indices_Psi_e_1s,Topological_indices_BAC,Topological_indices_LOC,Functional_group_counts_nCp,Functional_group_counts_nCs,Functional_group_counts_nCt,Functional_group_counts_nCq,Functional_group_counts_nCrs,Functional_group_counts_nCrt,Functional_group_counts_nCrq,Functional_group_counts_nCar,Functional_group_counts_nCbH,Functional_group_counts_nCb-,Functional_group_counts_nCconj,Functional_group_counts_nR=Cp,Functional_group_counts_nR=Cs,Functional_group_counts_nR=Ct,Functional_group_counts_n=C=,Functional_group_counts_nR#CH/X,Functional_group_counts_nR#C-,Functional_group_counts_nROCN,Functional_group_counts_nArOCN,Functional_group_counts_nRNCO,Functional_group_counts_nArNCO,Functional_group_counts_nRSCN,Functional_group_counts_nArSCN,Functional_group_counts_nRNCS,Functional_group_counts_nArNCS,Functional_group_counts_nRCOOH,Functional_group_counts_nArCOOH,Functional_group_counts_nRCOOR,Functional_group_counts_nArCOOR,Functional_group_counts_nRCONH2,Functional_group_counts_nArCONH2,Functional_group_counts_nRCONHR,Functional_group_counts_nArCONHR,Functional_group_counts_nRCONR2,Functional_group_counts_nArCONR2,Functional_group_counts_nROCON,Functional_group_counts_nArOCON,Functional_group_counts_nRCOX,Functional_group_counts_nArCOX,Functional_group_counts_nRCSOH,Functional_group_counts_nArCSOH,Functional_group_counts_nRCSSH,Functional_group_counts_nArCSSH,Functional_group_counts_nRCOSR,Functional_group_counts_nArCOSR,Functional_group_counts_nRCSSR,Functional_group_counts_nArCSSR,Functional_group_counts_nRCHO,Functional_group_counts_nArCHO,Functional_group_counts_nRCO,Functional_group_counts_nArCO,Functional_group_counts_nCONN,Functional_group_counts_nC=O(O)2,Functional_group_counts_nN=C-N<,Functional_group_counts_nC(=N)N2,Functional_group_counts_nRC=N,Functional_group_counts_nArC=N,Functional_group_counts_nRCNO,Functional_group_counts_nArCNO,Functional_group_counts_nRNH2,Functional_group_counts_nArNH2,Functional_group_counts_nRNHR,Functional_group_counts_nArNHR,Functional_group_counts_nRNR2,Functional_group_counts_nArNR2,Functional_group_counts_nN-N,Functional_group_counts_nN=N,Functional_group_counts_nRCN,Functional_group_counts_nArCN,Functional_group_counts_nN+,Functional_group_counts_nNq,Functional_group_counts_nRNHO,Functional_group_counts_nArNHO,Functional_group_counts_nRNNOx,Functional_group_counts_nArNNOx,Functional_group_counts_nRNO,Functional_group_counts_nArNO,Functional_group_counts_nRNO2,Functional_group_counts_nArNO2,Functional_group_counts_nN(CO)2,Functional_group_counts_nC=N-N<,Functional_group_counts_nROH,Functional_group_counts_nArOH,Functional_group_counts_nOHp,Functional_group_counts_nOHs,Functional_group_counts_nOHt,Functional_group_counts_nROR,Functional_group_counts_nArOR,Functional_group_counts_nROX,Functional_group_counts_nArOX,Functional_group_counts_nO(C=O)2,Functional_group_counts_nH2O,Functional_group_counts_nSH,Functional_group_counts_nC=S,Functional_group_counts_nRSR,Functional_group_counts_nRSSR,Functional_group_counts_nSO,Functional_group_counts_nS(=O)2,Functional_group_counts_nSOH,Functional_group_counts_nSOOH,Functional_group_counts_nSO2OH,Functional_group_counts_nSO3OH,Functional_group_counts_nSO2,Functional_group_counts_nSO3,Functional_group_counts_nSO4,Functional_group_counts_nSO2N,Functional_group_counts_nPO3,Functional_group_counts_nPO4,Functional_group_counts_nPR3,Functional_group_counts_nP(=O)O2R,Functional_group_counts_nP(=O)R3/nPR5,Functional_group_counts_nCH2RX,Functional_group_counts_nCHR2X,Functional_group_counts_nCR3X,Functional_group_counts_nR=CHX,Functional_group_counts_nR=CRX,Functional_group_counts_nR#CX,Functional_group_counts_nCHRX2,Functional_group_counts_nCR2X2,Functional_group_counts_nR=CX2,Functional_group_counts_nCRX3,Functional_group_counts_nArX,Functional_group_counts_nCXr,Functional_group_counts_nCXr=,Functional_group_counts_nCconjX,Functional_group_counts_nAziridines,Functional_group_counts_nOxiranes,Functional_group_counts_nThiranes,Functional_group_counts_nAzetidines,Functional_group_counts_nOxetanes,Functional_group_counts_nThioethanes,Functional_group_counts_nBeta-Lactams,Functional_group_counts_nPyrrolidines,Functional_group_counts_nOxolanes,Functional_group_counts_ntH-Thiophenes,Functional_group_counts_nPyrroles,Functional_group_counts_nPyrazoles,Functional_group_counts_nImidazoles,Functional_group_counts_nFuranes,Functional_group_counts_nThiophenes,Functional_group_counts_nOxazoles,Functional_group_counts_nIsoxazoles,Functional_group_counts_nThiazoles,Functional_group_counts_nIsothiazoles,Functional_group_counts_nTriazoles,Functional_group_counts_nPyridines,Functional_group_counts_nPyridazines,Functional_group_counts_nPyrimidines,Functional_group_counts_nPyrazines,Functional_group_counts_n135-Triazines,Functional_group_counts_n124-Triazines,Functional_group_counts_nHDon,Functional_group_counts_nHAcc,Functional_group_counts_nHBonds,Molecular_properties_Uc,Molecular_properties_Ui,Molecular_properties_Hy,Molecular_properties_AMR,Molecular_properties_TPSA(NO),Molecular_properties_TPSA(Tot),Molecular_properties_MLOGP,Molecular_properties_Vx,Molecular_properties_VvdwMG,Molecular_properties_VvdwZAZ,Molecular_properties_BLTF96,Molecular_properties_BLTD48,Molecular_properties_BLTA96
C(c1ccccc1)n1ccnc1,158.22,7.192,14.15,21.738,15.057,24.657,0.643,0.988,0.684,1.121,22,12,23,13,11,18.5,2,0.087,0,0,11,10,10,2,0,0,0,0,0,0,0,0,0,2,0,45.5,45.5,9.1,0,0,1,9,0,2,2,11,11,0,0.917,0,1,2,1,0,0,1,1,0,0,0,0,0,0,1,0.846,0,0,30.462,36.262,0,0,0,0,0,0,58,142,149.29,61.525,207.59,150.593,64,147,151.93,68.191,222.18,157.943,5.667,3.817,2.75,1.214,8,16,1.414,9.129,2.118,2.14,0.331,25,2,0.911,11,42.425,3.608,0,0.75,68,5.667,0.889,5.028,26,106,18,1.959,954,1541,946,2312,12.347,145,898,7.257,3.329,1.813,2.013,0.547,0.301,0.166,0.074,0.596,0.981,2.751,8.4,24.167,2.014,8.532,6.622,0.016,0.002,-0.002,0,7.514,4.39,1.746,0,0.006,-0.004,0,0,0,0,0,0,0,0,0,0,9,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3.585,2.7,-0.807,48.522,17.82,17.82,1.908,213.455,90.859,143.84,-3.01,-3.13,-3.14
C=CCC1(C(=O)NC(=O)NC1=O)c1ccccc1,244.27,8.142,19.821,30.604,20.182,33.701,0.661,1.02,0.673,1.123,30,18,31,19,10,26,3,0.097,4,0,6,12,13,2,3,0,0,0,0,0,0,0,0,5,0,40,43.3,6.7,10,0,2,11,0,2,2,12,12,0,0.667,0,1,2,1,0,0,0,2,0,0,0,0,0,0,1,0.316,0,0,0,115.017,0,0,0,0,0,0,92,282,321.872,102.917,401,307.354,111,264,279.416,121.309,413.82,281.376,10.083,5.25,4.125,1.632,13,27,2.646,12.019,1.785,1.95,0.288,40,6,0.859,32,73.25,3.881,9.517,1,110,6.111,0.815,10,38,392,42,2.078,2255,4324,2119,7526,17.304,223,2081,12.368,4.649,1.937,3.194,0.574,0.365,0.222,0.115,2.67,5.087,29.719,45.588,50.417,2.801,12.028,9.728,0,0,0,0,8.301,6.707,2.991,0,0,0,0,19,1.177,0,1,0,1,0,0,1,6,5,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,5,0,3.459,3,0.429,64.391,75.27,75.27,0.971,298.638,125.77,227.73,-2.22,-2.24,-2.2
C=CCC1(CC=C)C(=O)NC(=O)NC1=O,208.24,7.713,16.821,27.604,17.182,30.701,0.623,1.022,0.636,1.137,27,15,27,15,5,20,4,0.148,5,0,0,12,10,2,3,0,0,0,0,0,0,0,0,5,0,44.4,37,7.4,11.1,0,3,7,0,1,1,6,6,0,0.4,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,50.971,0,0,0,0,0,0,72,238,277.872,82.917,331.76,261.926,85,208,223.416,95.309,325.6,223.482,9.25,4.667,3.583,1.417,9,21,2.915,8.841,1.622,1.803,0.336,34,5,0.89,25,56.767,3.546,9.453,0.75,81,5.4,0.88,8.062,29,241,33,1.922,1332,2720,1133,4532,14.619,153,815,11.503,4.301,1.935,3.298,0.565,0.363,0.217,0.106,2.53,4.629,28.207,47.875,45.25,3.017,9.819,7.655,0.001,0,-0.001,0,8.517,5.573,2.415,0,-0.001,-0.001,0,34,1.564,0,2,0,1,0,0,1,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,5,0,2.585,2.585,0.561,53.543,75.27,75.27,0.289,260.748,110.241,204.37,-1.64,-1.59,-1.52
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CN1C(=O)NC(=O)[C@@](C)(C1=O)C1=CCCCC1,236.3,7.161,19.875,33.371,20.705,37.531,0.602,1.011,0.627,1.137,33,17,34,18,4,22,1,0.029,4,0,0,16,12,2,3,0,0,0,0,0,0,0,0,5,0,48.5,36.4,6.1,9.1,0,7,5,0,2,2,12,12,0,0.706,0,1,2,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,104.779,0,0,0,0,0,0,90,256,297.185,101.278,364.19,278.905,110,239,255.332,121.973,379.57,256.348,9.917,6.533,3.722,2.113,14,27,2.345,11.038,1.714,1.914,0.301,38,7,0.968,32,67.464,3.738,9.874,1,104,6.118,0.858,8.346,36,304,38,2.116,1944,3421,1822,5332,16.379,212,1998,12.153,4.171,1.757,2.982,0.604,0.388,0.193,0.096,2.455,5.171,28.942,45.259,45.417,2.672,11.854,9.922,0.001,0,0,0,8.172,6.398,2.866,0,0,0,0,26,0.76,1,4,0,1,4,0,1,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,0,2.322,2.322,-0.198,61.947,66.48,66.48,0.947,296.661,124.959,229.25,-2.2,-2.22,-2.18
CN1C(C(=O)Nc2ccccn2)=C(O)c2ccccc2S1(=O)=O,331.38,9.205,24.745,37.109,25.29,40.329,0.687,1.031,0.702,1.12,36,23,38,25,16,35,2,0.053,4,0,12,13,15,3,4,0,1,0,0,0,0,0,1,8,0,36.1,41.7,8.3,11.1,0,1,14,0,3,4,18,16,1,0.696,0.125,1.125,2,0.667,0,0,0,3,0,0,0,1,0,0,1,0.48,0,0,0,183.976,0,0,0,97.236,0,0,124,404,439.84,178.758,591.67,441.959,150,416,403.771,214.632,654.15,444.617,12.583,6.683,4.972,1.881,19,37,3.162,16.008,1.828,2.006,0.25,51.5,9,0.973,42,104.782,5.004,12.29,0.833,196,8.522,1.195,15.527,67,691,76,2.475,4833,9145,4897,16965,21.988,418,8059,15.529,5.685,2.582,3.838,0.597,0.366,0.199,0.107,4.823,5.502,43.439,58.985,63.417,2.757,15.515,12.872,0,0,0,0,8.257,8.841,4.243,0,0,0,0,26,0.675,0,0,0,0,0,0,0,11,4,2,3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,2,7,2,4.087,3.459,0.407,85.374,99.6,107.98,0.942,373.754,156.555,274.73,-2.19,-2.22,-2.17
CN1C(C(=O)Nc2ccccn2)=C(O)c2sccc2S1(=O)=O,337.41,10.225,23.405,34.302,24.176,36.833,0.709,1.039,0.733,1.116,33,22,35,24,15,33.5,2,0.057,4,0,11,11,13,3,4,0,2,0,0,0,0,0,2,9,0,33.3,39.4,9.1,12.1,0,1,12,0,3,4,17,15,1,0.682,0.133,1.133,2,0.667,0,0,1,2,0,0,1,0,0,0,0,0.458,0,0,48.956,122.894,0,0,86.28,0,0,0,120,422,440.7,197.04,615.31,461.086,146,428,404.171,234.02,675.6,457.999,12.083,6.183,4.722,1.672,19,36,3.162,15.315,1.821,2.006,0.256,49.5,9,1.059,39,98.544,4.848,11.937,1,176,8,1.091,14,62,612,70,2.401,4303,8543,4357,16542,21.125,377,6905,15.154,5.464,2.467,3.764,0.601,0.371,0.2,0.1,4.769,5.37,42.546,55.637,61.25,2.784,14.839,12.419,0,0,0,0,8.284,8.459,4.086,0,0,0,0,26,0.688,0,0,0,0,0,0,0,9,0,0,3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,2,7,2,4,3.392,0.483,84.208,99.6,136.22,0.497,361.246,151.429,261.28,-1.81,-1.79,-1.73
CN1CCC(CC1)=C1c2ccccc2C=Cc2ccccc12,287.43,6.684,27.289,41.938,29.62,47.65,0.635,0.975,0.689,1.108,43,22,46,25,14,33,0,0,2,0,12,21,21,1,0,0,0,0,0,0,0,0,0,1,0,48.8,48.8,2.3,0,0,5,16,0,4,7,25,21,2,0.955,0.19,1.19,2,0.5,0,0,0,3,1,0,0,0,2,0,2,0.48,0,0,0,123.699,43.144,0,0,0,139.63,0,120,228,231.645,121.748,346.68,239.357,144,264,265.761,146.165,410.58,278.887,10.333,8.033,4.806,2.74,19,35,1.871,17.394,2.129,2.205,0.24,44.5,7,0.972,40,97.16,4.471,5.901,0.8,159,7.227,0.975,13.306,56,624,70,2.191,4226,5842,4475,8336,20.824,353,15496,13.539,5.585,2.456,3.437,0.577,0.345,0.201,0.123,0.337,0.427,5.567,22.091,40,1.818,16.399,14.039,0.001,0,0,0,7.318,8.145,3.448,0,0,0,0,2,0.405,0,2,0,0,2,0,0,12,8,4,4,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,3.907,3.17,-0.941,95.998,3.24,3.24,4.514,396.827,166.011,290.5,-5.23,-5.61,-5.74
CN1CCN(CC1)c1cc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1,399.43,8.321,31.716,49.265,32.108,54.539,0.661,1.026,0.669,1.136,48,29,51,32,15,41,3,0.059,3,0,12,19,21,3,3,0,0,2,0,0,0,0,0,8,2,39.6,43.8,6.3,6.3,4.2,5,16,0,4,5,24,22,1,0.759,0.091,1.091,3,0.75,0,0,0,4,0,0,0,1,0,0,2,0.375,0,0,0,308.806,0,0,0,121.709,0,0,158,494,612.778,179.104,700.73,534.362,190,458,495.42,210.862,720.65,488.188,15.5,9.002,6.222,2.806,24,47,2.915,20.808,1.871,2.049,0.219,65.5,12,0.859,52,143.661,5.855,16.977,0.857,290,10,1.31,26.036,99,1333,119,2.69,9080,16729,9362,31107,26.805,622,23387,19.558,7.581,3.637,5.113,0.598,0.351,0.185,0.113,3.073,6.901,52.048,77.305,79,2.724,19.887,16.665,0,0,0,0,8.224,10.904,4.961,0,0,0,0,38,0.805,0,0,0,0,0,0,0,12,6,6,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,8,0,4,3.322,-0.302,105.194,65.78,65.78,2.457,457.94,191.057,348.37,-3.48,-3.65,-3.69
CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1,373.99,7.632,30.874,48.425,33.898,54.926,0.63,0.988,0.692,1.121,49,25,52,28,12,34,4,0.077,0,0,12,24,20,3,0,0,1,0,1,0,0,0,2,5,1,49,40.8,6.1,0,2,8,12,0,4,7,24,20,2,0.8,0.2,1.2,2,0.5,0,0,0,4,0,0,0,2,0,0,2,0.429,0,0,0,224.604,0,0,0,173.508,0,0,134,332,303.999,181.72,483.83,351.675,158,337,324,199.914,527.13,357.172,12.167,8.993,5.444,3.088,20,39,2.646,19.186,2.055,2.154,0.228,51.833,8,1.087,40,119.901,5.903,9.267,1,246,9.84,1.325,20.621,84,988,106,2.603,6886,10569,7310,16622,24.139,544,20448,17.379,7.685,3.885,5.342,0.579,0.335,0.187,0.114,0.859,2.179,9.55,28.879,46.778,1.871,18.598,15.739,0.001,0,0,0,7.371,9.263,3.885,0,0,0,0,5,0.477,0,1,0,0,0,0,0,12,7,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,3.7,2.807,-0.79,109.806,11.41,39.65,3.223,468.355,195.326,334.2,-4.13,-4.38,-4.45
CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4O)ccc5O,285.37,7.134,24.907,40.036,26.222,44.863,0.623,1.001,0.656,1.122,40,21,44,25,7,29,0,0,1,0,6,19,17,1,3,0,0,0,0,0,0,0,0,4,0,47.5,42.5,2.5,7.5,0,9,8,0,5,24,29,15,7,0.857,0.778,1.611,1,0.2,0,0,1,4,0,1,3,3,3,1,1,0.24,0,0,18.099,98.815,0,32.557,107.483,125.421,135.163,51.798,132,276,307.68,142.496,411.98,292.945,173,299,312.779,185.52,483.94,315.017,10.25,7.183,4.292,2.497,27,41,2.739,16.819,2.049,2.228,0.244,45.5,11,0.926,49,88.228,3.728,9.179,1,126,6,0.667,9.819,48,416,44,1.936,3400,5168,3631,8224,19.22,289,36235,12.359,3.763,1.265,2.214,0.619,0.398,0.238,0.149,1.928,4.441,24.162,34.89,45.25,2.155,15.5,14.835,0.001,0,0,0,7.655,7.892,3.769,0,0,0,0,10,0.61,0,5,1,1,5,1,1,6,2,4,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,1,3,2.322,0.284,79.835,52.93,52.93,1.931,342.99,143.947,256.77,-3.03,-3.15,-3.16
CN1CC[C@@]23[C@H]4Oc5c2c(C[C@@H]1[C@@H]3C=C[C@@H]4OC(C)=O)ccc5OC(C)=O,369.45,7.389,31.39,50.458,32.654,56.113,0.628,1.009,0.653,1.122,50,27,54,31,9,37,4,0.074,3,0,6,23,21,1,5,0,0,0,0,0,0,0,0,6,0,46,42,2,10,0,11,10,0,5,24,29,15,7,0.667,0.778,1.611,1,0.2,0,0,1,4,0,1,3,3,3,1,1,0.194,0,0,26.314,151.314,0,49.834,161.277,192.259,204.145,78.731,160,404,466.323,179.353,589.76,429.666,203,410,439.385,221.5,654.24,433.394,13.917,9.95,5.625,3.144,29,49,3.937,20.403,1.94,2.129,0.221,59.5,13,0.918,57,127.378,4.948,14.848,0.667,214,7.926,1.056,21.086,79,963,86,2.232,6892,11347,7157,19140,24.545,471,66919,17.268,5.825,2.277,3.725,0.604,0.353,0.217,0.139,2.037,4.682,34.268,49.919,61.583,2.281,19.472,17.551,0,0,0,0,7.781,10.107,4.618,0,0,0,0,34,1.183,2,5,1,1,5,1,1,6,2,4,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,3.322,2.807,-0.769,98.424,65.07,65.07,2.748,441.827,184.454,338.27,-3.73,-3.93,-3.98
CN1C[C@@H]2C[C@H]1CN2c1cc2n(cc(C(O)=O)c(=O)c2cc1F)C1CC1,357.42,7.77,29.333,46.752,30.171,52.2,0.638,1.016,0.656,1.135,46,26,50,30,9,36,3,0.06,3,0,6,20,19,3,3,0,0,1,0,0,0,0,0,7,1,43.5,41.3,6.5,6.5,2.2,9,10,0,5,7,25,19,3,0.769,0.3,1.25,3,0.6,1,0,2,3,0,0,0,1,0,0,1,0.2,35.486,0,111.593,190.065,0,0,0,103.843,0,0,154,408,488.667,171.94,589.59,439.595,193,401,429.439,211.951,638.46,426.044,13.333,8.526,5.361,2.915,28,47,3,19.827,1.95,2.144,0.225,58,13,0.902,46,123.574,5.377,14.232,1,237,9.115,1.432,20.095,85,864,89,2.671,7016,11642,7537,20205,24.319,534,24386,16.278,5.542,2.506,3.47,0.614,0.359,0.198,0.111,2.935,6.903,41.378,56.259,65.167,2.506,18.57,16.911,0,0,0,0,8.006,9.82,4.645,0,0,0,0,27,0.819,0,6,0,0,6,0,0,6,2,4,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,7,0,3.322,2.807,-0.294,95.47,65.78,65.78,2.135,411.595,172.063,314.16,-3.21,-3.35,-3.37
CN1[C@@H](CCl)Nc2cc(Cl)c(cc2S1(=O)=O)S(N)(=O)=O,360.27,11.622,21.587,32.833,22.653,35.137,0.696,1.059,0.731,1.133,31,20,32,21,10,28,1,0.031,4,0,6,11,9,3,4,0,2,0,2,0,0,0,4,11,2,35.5,29,9.7,12.9,6.5,3,6,0,2,3,12,10,1,0.5,0.2,1.2,1,0.5,0,0,0,2,0,0,0,1,0,0,1,0.286,0,0,0,94.607,0,0,0,81.302,0,0,110,460,436.36,224.395,648.2,511.919,133,416,360.628,261.106,659.57,450.86,12.5,5.569,4.167,1.428,18,34,3.606,12.137,1.6,1.835,0.287,46.167,10,1.308,38,85.166,4.245,14.496,0.8,136,6.8,1.2,12,52,400,50,2.246,2949,7016,2723,15028,18.95,272,3893,15.976,5.102,2.704,4.076,0.626,0.367,0.179,0.094,5.039,5.312,48.173,67.354,62.056,3.103,13.329,11.491,0,0,0,0,8.603,8.013,4.205,0,0,0,0,69,1.077,1,0,0,0,0,0,0,6,2,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,7,0,3.459,3,1.398,78.86,109.57,126.33,0.365,354.9,148.828,256.32,-1.7,-1.67,-1.59
CN1[C@H]2CC[C@@H]1C[C@H](C2)OC(=O)[C@@H](CO)c1ccccc1,289.41,6.577,25.961,43.803,27.745,49.694,0.59,0.996,0.631,1.129,44,21,46,23,7,27,5,0.109,1,0,6,23,17,1,3,0,0,0,0,0,0,0,0,4,0,52.3,38.6,2.3,6.8,0,10,7,0,3,4,17,13,2,0.667,0.286,1.214,2,0.667,0,0,1,2,1,0,0,0,0,0,1,0.261,0,0,52.195,135.081,72.022,0,0,0,0,0,110,256,291.266,120.386,364.43,272.424,130,241,254.98,140.14,374.87,255.527,10.833,7.733,4.694,2.767,16,32,3.24,15.315,1.938,2.074,0.256,45.5,7,1.013,32,94.459,5.227,9.505,0.833,182,8.667,1.238,13.873,66,532,57,2.489,4218,6313,4342,9496,20.711,393,5716,14.705,6.266,3.029,4.388,0.578,0.354,0.193,0.092,1.961,5.362,23.365,40.829,46.667,2.222,15.366,13.281,0.001,0,0,0,7.722,7.873,3.419,0,0,0,0,11,0.819,1,7,1,0,7,0,0,6,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,3,2.322,-0.338,80.816,49.77,49.77,2.207,379.07,158.734,281.49,-3.27,-3.42,-3.44
CN1[C@H]2CC[C@@H]1C[C@H](C2)OC(=O)[C@H](CO)c1ccccc1,289.41,6.577,25.961,43.803,27.745,49.694,0.59,0.996,0.631,1.129,44,21,46,23,7,27,5,0.109,1,0,6,23,17,1,3,0,0,0,0,0,0,0,0,4,0,52.3,38.6,2.3,6.8,0,10,7,0,3,4,17,13,2,0.667,0.286,1.214,2,0.667,0,0,1,2,1,0,0,0,0,0,1,0.261,0,0,52.195,135.081,72.022,0,0,0,0,0,110,256,291.266,120.386,364.43,272.424,130,241,254.98,140.14,374.87,255.527,10.833,7.733,4.694,2.767,16,32,3.24,15.315,1.938,2.074,0.256,45.5,7,1.013,32,94.459,5.227,9.505,0.833,182,8.667,1.238,13.873,66,532,57,2.489,4218,6313,4342,9496,20.711,393,5716,14.705,6.266,3.029,4.388,0.578,0.354,0.193,0.092,1.961,5.362,23.365,40.829,46.667,2.222,15.366,13.281,0.001,0,0,0,7.722,7.873,3.419,0,0,0,0,11,0.819,1,7,1,0,7,0,0,6,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,3,2.322,-0.338,80.816,49.77,49.77,2.207,379.07,158.734,281.49,-3.27,-3.42,-3.44
CN1c2ccc(Cl)cc2C(=NCC1=O)c1ccccc1,284.76,8.629,22.746,33.156,23.892,36.641,0.689,1.005,0.724,1.11,33,20,35,22,14,30,1,0.029,2,0,12,13,16,2,1,0,0,0,1,0,0,0,1,4,1,39.4,48.5,6.1,3,3,2,14,0,3,4,19,17,1,0.85,0.118,1.118,2,0.667,0,0,0,2,1,0,0,0,1,0,2,0.545,0,0,0,90.369,48.391,0,0,0,77.125,0,106,308,305.229,127.869,442.95,330.141,126,300,301.781,142.831,466.9,318.827,10.333,6.376,4.389,1.895,16,31,1.871,14.622,1.935,2.077,0.262,42.333,7,0.915,36,85.339,4.248,8.995,1,131,6.55,0.995,11.4,51,432,50,2.148,3193,5672,3225,9871,19.143,279,6474,13.042,5.198,2.413,3.39,0.584,0.349,0.19,0.113,1.695,5.024,16.992,28.276,45.611,2.281,13.984,11.408,0.001,0,0,0,7.781,7.368,3.129,0,0,0,0,10,0.627,0,0,0,0,0,0,0,12,8,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,3.907,3.17,-0.787,79.962,32.67,32.67,3.355,344.502,144.566,251.36,-4.24,-4.51,-4.59
CNC(=O)Oc1cccc2CC(C)(C)Oc12,221.28,7.138,18.853,31.269,19.699,35.033,0.608,1.009,0.635,1.13,31,16,32,17,7,21,2,0.063,1,0,6,15,12,1,3,0,0,0,0,0,0,0,0,4,0,48.4,38.7,3.2,9.7,0,5,7,0,2,3,11,9,1,0.563,0.222,1.222,1,0.5,0,0,1,1,0,0,1,0,0,0,1,0.353,0,0,29.642,38.951,0,0,57.929,0,0,0,84,238,275.539,97.013,345.37,255.469,97,238,257.59,108.575,373.36,255.649,9.083,6.5,3.472,1.785,13,25,3.082,10.633,1.761,1.944,0.307,35.5,6,0.921,22,63.237,3.991,9.088,1,102,6.375,1,8.797,38,242,40,2.18,1796,3076,1678,4624,15.785,208,2206,11.27,3.98,2.323,2.803,0.591,0.323,0.171,0.105,2.151,4.154,16.13,23.727,37.917,2.37,11.131,8.873,0.002,0,0,0,7.87,5.9,2.449,0,0,0,0,20,1.5,2,1,1,0,1,1,0,6,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,3,2.322,-0.229,59.592,47.56,47.56,1.459,280.083,118.165,207.35,-2.63,-2.71,-2.69
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COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC,454.67,6.404,41.384,70.418,44.535,80.308,0.583,0.992,0.627,1.131,71,33,72,34,13,42,13,0.181,0,1,12,38,27,2,4,0,0,0,0,0,0,0,0,6,0,53.5,38,2.8,5.6,0,14,12,1,2,2,12,12,0,0.364,0,1,2,1,0,0,0,2,0,0,0,0,0,0,2,0.353,0,0,0,274.664,0,0,0,0,0,0,160,412,466.232,173.956,587.24,438.039,187,389,410.351,202.178,607.28,425.064,18.917,14.9,7.889,4.172,17,46,5,21.266,1.744,1.905,0.217,71,10,1.004,55,177.986,8.167,22.112,1,464,14.061,1.888,35.662,163,2017,163,3.153,14941,23739,14682,36716,31.106,940,10376,26.988,12.84,6.633,10.501,0.567,0.363,0.186,0.088,1.83,4.242,25.457,94.24,70.583,2.139,23.569,18.283,0,0,0,0,7.639,12.184,4.818,0,0,0,0,101,1.096,2,3,1,1,0,0,0,12,6,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,3.807,3.17,-0.811,132.647,63.95,63.95,3.23,628.92,261.131,465.18,-4.14,-4.39,-4.46
COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC,339.42,7.379,29.149,46.247,30.438,51.488,0.634,1.005,0.662,1.119,46,25,48,27,17,35.5,6,0.125,0,0,17,21,20,1,4,0,0,0,0,0,0,0,0,5,0,45.7,43.5,2.2,8.7,0,5,15,0,3,4,18,16,1,0.64,0.125,1.125,2,0.667,0,0,0,3,0,0,0,1,0,0,2,0.63,0,0,0,202.257,0,0,0,107.456,0,0,128,368,418.587,141.235,530.82,387.595,152,361,381.647,166.013,566.2,391.348,13.167,9.7,5.861,2.422,17,37,3,17.8,1.899,2.038,0.237,54.5,8,0.878,42,119.754,5.867,13.062,0.857,251,10.04,1.408,20.464,87,893,89,2.725,6485,10928,6503,18159,23.991,526,12508,17.522,7.723,3.551,5.413,0.565,0.361,0.202,0.109,0.975,1.927,18.144,34.716,53.833,2.153,17.507,13.618,0,0,0,0,7.653,9.165,3.697,0,0,0,0,33,1.032,0,1,0,0,0,0,0,15,5,7,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,5,0,4.17,3.248,-0.79,95.518,49.81,49.81,2.443,430.465,179.797,309.82,-3.47,-3.64,-3.67
COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1,494.06,8.099,38.501,61.829,40.693,68.804,0.631,1.014,0.667,1.128,61,33,63,35,16,45,8,0.127,4,0,12,28,23,3,5,0,1,0,1,0,0,0,2,10,1,45.9,37.7,4.9,8.2,1.6,9,14,0,3,3,18,18,0,0.545,0,1,3,1,0,0,0,3,0,0,0,0,0,0,2,0.343,0,0,0,404.899,0,0,0,0,0,0,166,526,552.74,235.676,745.77,573.857,189,489,474.446,260.629,757.57,524.309,17.917,10.81,7.347,3.695,20,48,4.583,22.652,1.842,1.987,0.21,72.833,10,1.087,49,180.537,8.951,19.04,0.9,493,14.939,2.615,41.767,182,1990,159,3.253,16822,29622,17281,52639,31.647,1033,18015,25.505,11.842,7.44,9.152,0.579,0.329,0.171,0.089,4.884,5.492,51.158,102.947,83.528,2.531,23.142,19.014,0,0,0,0,8.031,12.593,5.662,0,0,0,0,38,0.753,0,7,0,0,6,0,0,12,7,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,8,0,4.087,3.459,0.892,126.481,113.6,121.98,2.52,591.08,245.623,437.13,-3.53,-3.71,-3.75
COc1ccc(cc1)[C@@H]1Sc2ccccc2N(CCN(C)C)C(=O)[C@@H]1OC(C)=O,414.57,7.538,34.411,55.192,36.614,61.737,0.626,1.003,0.666,1.122,55,29,57,31,14,39,7,0.123,2,0,12,26,22,2,4,0,1,0,0,0,0,0,1,7,0,47.3,40,3.6,7.3,0,8,14,0,3,4,19,17,1,0.586,0.118,1.118,2,0.667,0,0,0,2,1,0,0,0,1,0,2,0.387,0,0,0,154.616,80.726,0,0,0,135.496,0,148,428,465.093,189.411,611.18,456.602,173,406,417.511,214.542,637.52,435.528,15.833,11.067,6.5,3.082,19,43,3.742,19.997,1.832,1.993,0.224,63,10,0.998,50,143.257,5.74,17.087,0.857,282,9.724,1.389,26.818,99,1283,122,2.666,8622,14496,8544,23692,26.718,584,15257,21.69,9.658,5.13,7.224,0.575,0.324,0.18,0.114,2.25,6.555,30.545,65.684,66.5,2.293,20.476,16.409,0,0,0,0,7.793,10.798,4.528,0,0,0,0,51,1.41,1,2,0,0,2,0,0,12,8,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,3.907,3.17,-0.751,114.414,59.08,84.38,2.671,521.013,216.907,384.83,-3.66,-3.86,-3.9
COc1ccc2cc(ccc2c1)[C@H](C)C(O)=O,230.28,7.428,19.832,31.167,20.693,34.535,0.64,1.005,0.668,1.114,31,17,32,18,12,24.5,3,0.094,1,0,11,14,14,0,3,0,0,0,0,0,0,0,0,3,0,45.2,45.2,0,9.7,0,3,11,0,2,3,12,10,1,0.588,0.2,1.2,1,0.5,0,0,0,2,0,0,0,1,0,0,2,0.611,0,0,0,80.158,0,0,0,68.623,0,0,86,242,273.621,93.307,345.68,260.815,100,231,242.212,105.98,356.29,248.013,9.5,6.117,3.833,1.751,12,25,3,11.444,1.789,1.96,0.296,37,6,0.903,26,69.882,4.489,9.712,1,128,7.529,1.502,11.592,47,261,45,2.542,2226,4003,2112,6666,16.969,260,2699,11.774,4.659,2.356,3.227,0.583,0.345,0.163,0.092,2.474,3.916,17.06,27.865,42.167,2.48,11.717,9.337,0.001,0,0,0,7.98,6.256,2.606,0,0,0,0,22,1.335,1,0,1,0,0,0,0,10,6,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,3,0,3.7,2.907,-0.314,64.854,46.53,46.53,2.758,296.03,124.701,214.77,-3.73,-3.94,-3.99
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Cc1cccc(CN2CCN(CC2)[C@H](c2ccccc2)c2ccc(Cl)cc2)c1,390.99,7.109,34.719,54.014,37.767,61.338,0.631,0.982,0.687,1.115,55,28,58,31,18,40,5,0.086,0,0,18,27,25,2,0,0,0,0,1,0,0,0,1,3,1,49.1,45.5,3.6,0,1.8,7,18,0,4,4,24,24,0,0.857,0,1,4,1,0,0,0,4,0,0,0,0,0,0,3,0.581,0,0,0,402.542,0,0,0,0,0,0,146,326,311.494,166.016,473.67,346.098,169,329,326.44,184.642,507.78,349.831,13.667,9.96,6.167,3.366,20,42,2.739,21.266,2.049,2.137,0.217,57.333,8,1.006,42,140.685,6.643,10.117,1,307,10.964,1.689,28.25,109,1302,110,2.901,9571,14427,10135,22664,26.796,669,13477,19.198,8.914,4.843,6.112,0.573,0.325,0.181,0.105,1.056,2.024,10.729,35.448,53.278,1.903,20.628,17.214,0,0,0,0,7.403,10.351,4.297,0,0,0,0,5,0.444,1,1,0,0,0,0,0,18,13,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,4.248,3.322,-0.884,119.392,6.48,6.48,4.883,520.216,216.58,372.37,-5.54,-5.96,-6.11
Cc1cccc(Nc2ccccc2C(O)=O)c1C,241.31,7.312,21.139,32.942,22.245,36.824,0.641,0.998,0.674,1.116,33,18,34,19,13,26,3,0.088,1,0,12,15,15,1,2,0,0,0,0,0,0,0,0,3,0,45.5,45.5,3,6.1,0,2,13,0,2,2,12,12,0,0.667,0,1,2,1,0,0,0,2,0,0,0,0,0,0,2,0.632,0,0,0,114.949,0,0,0,0,0,0,90,238,260.218,96.482,346.05,257.285,104,241,249.92,109.654,370.62,257.486,10,6.45,4.028,1.856,12,26,2.55,12.137,1.8,1.963,0.287,38.5,6,0.908,27,75.365,4.425,9.838,1,120,6.667,0.963,10,48,340,36,2.108,2534,4339,2439,6844,17.767,245,2719,12.495,5.129,2.667,3.56,0.582,0.343,0.173,0.087,2.594,4.124,16.022,28.942,43.5,2.417,12.43,9.775,0.001,0,0,0,7.917,6.619,2.731,0,0,0,0,18,0.946,2,0,0,0,0,0,0,12,7,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,1,3.807,3,0.32,71.385,49.33,49.33,3.47,319.12,134.164,231.64,-4.34,-4.62,-4.7
Cc1ccccc1-n1c(C)nc2ccccc2c1=O,250.32,7.585,21.918,32.833,23.034,36.697,0.664,0.995,0.698,1.112,33,19,35,21,14,29,1,0.029,2,0,12,14,16,2,1,0,0,0,0,0,0,0,0,3,0,42.4,48.5,6.1,3,0,2,14,0,3,4,18,16,1,0.842,0.125,1.125,2,0.667,0,0,0,3,0,0,0,1,0,0,2,0.571,0,0,0,133.601,0,0,0,71.343,0,0,102,256,275.026,109.404,382.95,272.904,123,282,292.679,130.988,440.6,298.687,9.833,6.733,4.167,1.979,16,30,1.871,13.929,1.932,2.081,0.268,40,7,0.89,33,79.666,4.196,8.391,0.8,131,6.895,1.069,10.493,47,387,42,2.249,2848,4569,2889,7117,18.35,283,5755,11.822,4.452,1.886,2.77,0.586,0.362,0.209,0.114,1.683,5.625,14.284,25.391,42,2.211,13.381,10.917,0.001,0,0,0,7.711,7.015,2.983,0,0,0,0,10,0.644,2,0,0,0,0,0,0,12,8,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,3.907,3.17,-0.828,74.593,34.89,34.89,3.78,324.169,136.233,236.15,-4.6,-4.91,-5.01
Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1,264.34,8.811,19.81,30.673,20.625,33.993,0.66,1.022,0.688,1.133,30,18,31,19,14,27,3,0.097,2,0,12,12,11,4,2,0,1,0,0,0,0,0,1,7,0,40,36.7,13.3,6.7,0,1,10,0,2,2,12,12,0,0.667,0,1,2,1,0,0,0,2,0,0,0,0,0,0,1,0.632,0,0,0,124.207,0,0,0,0,0,0,92,302,319.267,139.876,442.88,332.328,104,314,297.23,159.948,484.21,338.141,10.083,5.483,3.875,1.501,13,27,3,12.019,1.785,1.95,0.288,40,6,1.048,25,76.048,4.687,9.757,1,139,7.722,1.309,11.185,49,372,50,2.489,2656,5012,2587,8695,18.01,287,2278,12.647,4.823,3.119,3.389,0.593,0.319,0.155,0.084,4.594,4.992,26.608,34.494,48.083,2.671,12.136,9.673,0.001,0,0,0,8.171,6.825,3.095,0,0,0,0,17,0.714,1,0,0,0,0,0,0,10,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,3,6,0,3.907,3.17,1.306,70.573,97.97,106.35,0.779,309.535,130.236,216.59,-2.05,-2.06,-2.01
Cc1cn([C@H]2C[C@H]([N-][N+]#N)[C@@H](CO)O2)c(=O)[nH]c1=O,267.28,8.353,20.073,33.353,19.892,36.99,0.627,1.042,0.622,1.156,32,19,33,20,4,25,4,0.121,3,1,0,13,10,5,4,0,0,0,0,0,0,0,0,9,0,40.6,31.3,15.6,12.5,0,6,4,0,2,2,11,11,0,0.579,0,1,2,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,52.402,63.208,0,0,0,0,0,0,96,344,404.561,114.678,477.95,372.656,113,297,324.7,131.764,464.95,318.829,10.833,5.85,4.361,1.757,13,28,2.55,12.542,1.754,1.935,0.282,44.5,7,0.854,29,81.314,4.647,11.652,1,147,7.737,1.147,13.147,52,414,55,2.439,2894,6005,2735,11560,18.653,297,2971,13.686,5.491,2.659,3.955,0.576,0.352,0.19,0.106,2.265,4.7,34.101,49.617,56,2.947,12.57,10.12,0,0,0,0,8.447,7.026,3.063,0,0,0,0,31,1.296,2,3,0,0,3,0,0,0,0,0,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,8,0,2.322,2.585,0.6,58.247,126.57,126.57,-0.484,302.193,127.227,233.8,-0.98,-0.86,-0.75
Cc1cnc(cn1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1,445.6,7.683,35.948,58.614,37.87,65.816,0.62,1.011,0.653,1.135,58,31,60,33,16,43,7,0.117,4,0,12,27,21,5,4,0,1,0,0,0,0,0,1,10,0,46.6,36.2,8.6,6.9,0,9,12,0,3,3,18,18,0,0.581,0,1,3,1,0,0,0,3,0,0,0,0,0,0,1,0.364,0,0,0,382.06,0,0,0,0,0,0,156,466,510.091,210.719,670.6,508.598,176,456,448.968,238.682,702.86,488.376,16.583,10.317,6.819,3.594,19,45,4.416,21.553,1.869,2.004,0.215,68.5,9,1.073,44,166.715,8.748,16.646,1,473,15.258,2.572,40.364,165,1745,158,3.397,14539,24619,15023,42195,30.212,997,14599,23.176,10.696,7.015,7.996,0.581,0.32,0.158,0.082,4.864,5.438,47.028,88.947,78.25,2.524,21.787,17.903,0,0,0,0,8.024,11.84,5.333,0,0,0,0,26,0.584,1,7,0,0,6,0,0,10,4,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,3,9,1,4.087,3.459,0.94,115.119,130.15,138.53,0.6,547.342,227.698,400.53,-1.9,-1.89,-1.83
Cc1cnc2cncnc2n1,146.17,8.598,11.612,17.291,11.784,19.408,0.683,1.017,0.693,1.142,17,11,18,12,11,17.5,0,0,0,0,11,6,7,4,0,0,0,0,0,0,0,0,0,4,0,35.3,41.2,23.5,0,0,1,6,0,2,3,12,10,1,0.909,0.2,1.2,1,0.5,0,0,0,2,0,0,0,1,0,0,0,0.917,0,0,0,40.529,0,0,0,34.804,0,0,56,176,190.58,62.994,258.57,187.379,64,184,193.859,71.438,283.76,197.614,5.5,3.55,2.444,0.946,9,16,1.225,8.148,2,2.097,0.35,24,3,0.814,14,35.775,2.911,3.371,1,51,4.636,0.76,3.322,20,68,15,1.823,672,1251,638,1953,10.797,108,942,6.171,2.241,1.03,1.257,0.571,0.325,0.177,0.101,1.014,1.162,8.083,7.456,25,2.273,7.462,5.665,0.013,-0.004,0.004,0,7.773,3.991,1.612,0,-0.011,0.008,0,2,0.629,1,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,4,0,3.585,2.7,-0.614,37.248,51.56,51.56,0.122,176.395,75.67,113.94,-1.49,-1.44,-1.35
Cc1ncc(n1CCO)[N+]([O-])=O,171.18,8.151,12.789,21.938,12.665,24.369,0.609,1.045,0.603,1.16,21,12,21,12,7,16.5,3,0.143,2,0,5,9,6,3,3,0,0,0,0,0,0,0,0,6,0,42.9,28.6,14.3,14.3,0,3,3,0,1,1,5,5,0,0.417,0,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0.417,0,0,33.676,0,0,0,0,0,0,0,56,222,264.556,68.195,309.44,243.362,64,195,217.866,76.2,299.82,210.157,7.333,3.967,2.833,1.117,7,16,2.55,7.167,1.636,1.817,0.374,28.5,4,0.86,15,41.373,3.236,7.237,1,58,4.833,0.722,6.028,22,122,24,1.825,776,1755,645,3072,11.891,109,481,9.001,3.538,1.756,2.654,0.565,0.338,0.188,0.094,2.518,3.373,20.22,22.692,37.333,3.111,7.752,5.706,0.003,0.003,0.004,0,8.611,4.374,1.771,0,0.006,0.008,0,22,1.557,2,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,3,2.459,0.079,41.221,83.87,83.87,0.443,197.99,84.521,140.55,-1.77,-1.74,-1.67
Cc1ncc2nccnc2n1,146.17,8.598,11.612,17.291,11.784,19.408,0.683,1.017,0.693,1.142,17,11,18,12,11,17.5,0,0,0,0,11,6,7,4,0,0,0,0,0,0,0,0,0,4,0,35.3,41.2,23.5,0,0,1,6,0,2,3,12,10,1,0.909,0.2,1.2,1,0.5,0,0,0,2,0,0,0,1,0,0,0,0.917,0,0,0,40.529,0,0,0,34.804,0,0,56,176,190.58,63.327,259.37,186.808,64,186,196.211,71.438,285.88,198.148,5.5,3.55,2.444,0.957,9,16,1.225,8.148,2,2.097,0.35,24,3,0.816,14,35.775,2.911,3.371,1,51,4.636,0.76,3.322,20,68,15,1.823,672,1249,638,1945,10.797,108,942,6.171,2.241,1.03,1.257,0.571,0.325,0.177,0.101,1.014,1.091,8.296,7.357,25,2.273,7.462,5.656,0.013,-0.004,0.004,0,7.773,3.992,1.614,0,-0.011,0.008,0,2,0.629,1,0,0,0,0,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,4,0,3.585,2.7,-0.614,34.748,51.56,51.56,0.122,176.395,75.67,113.94,-1.49,-1.44,-1.35
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Cc1nnc(SCC2=C(N3[C@H](SC2)[C@H](NC(=O)Cn2cnnn2)C3=O)C(O)=O)s1,454.57,10.571,30.172,45.004,31.091,48.83,0.702,1.047,0.723,1.136,43,29,46,32,14,41,7,0.152,4,0,10,14,14,8,4,0,3,0,0,0,0,0,3,15,0,32.6,32.6,18.6,9.3,0,6,8,0,4,5,20,18,1,0.621,0.111,1.111,3,0.75,0,1,2,1,0,1,0,0,0,0,0,0.313,0,58.664,176.09,86.829,0,119.26,0,0,0,0,156,584,603.786,258.169,832.3,629.974,186,550,558.513,270.615,864.65,591.192,15.167,8.1,6.278,2.273,23,46,3.808,21.096,1.912,2.07,0.218,66,11,1.042,41,148.245,7.077,15.548,1,349,12.034,2.245,33.042,121,1427,124,3.125,10766,21768,11314,45542,27.79,756,20823,20.567,8.577,4.271,6.083,0.588,0.343,0.193,0.096,2.828,5.598,45.64,70.518,76.833,2.649,19.709,16.356,0,0,0,0,8.149,10.79,4.824,0,0,0,0,27,0.772,1,1,0,0,1,0,0,3,0,0,3,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,11,1,3.907,3.322,0.501,113.41,156.09,234.93,1.068,469.518,195.803,337.09,-2.3,-2.33,-2.3
Cc1nnc2CN=C(c3ccccc3)c3cc(Cl)ccc3-n12,308.79,8.823,24.547,35.149,25.688,39.013,0.701,1.004,0.734,1.115,35,22,38,25,18,34.5,1,0.026,1,0,17,13,17,4,0,0,0,0,1,0,0,0,1,5,1,37.1,48.6,11.4,0,2.9,2,15,0,4,7,24,20,2,0.909,0.2,1.2,2,0.5,0,0,1,2,1,0,0,1,1,0,2,0.68,0,0,35.281,87.884,43.282,0,0,65.815,69.678,0,122,338,330.784,145.873,499.91,359.575,148,360,365.663,167.445,560.71,380.684,10.667,6.86,4.75,2.094,20,36,2,17.107,2.063,2.176,0.242,46.333,8,0.891,40,97.117,4.469,7.938,0.8,156,7.091,1.017,13.727,59,554,60,2.254,4209,7218,4437,12628,20.797,346,14881,13.382,5.166,2.21,3.143,0.586,0.353,0.207,0.118,1.003,2.117,12.959,23.913,46.278,2.104,15.535,12.938,0,0,0,0,7.604,8.071,3.459,0,0,0,0,5,0.517,1,0,0,0,0,0,0,14,8,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,0,4.248,3.392,-0.762,88.71,43.07,43.07,4.739,366.13,153.43,255.97,-5.42,-5.82,-5.97
Cc1nnc2CN=C(c3ccccc3Cl)c3cc(Cl)ccc3-n12,343.23,9.807,25.375,35.473,26.546,38.957,0.725,1.014,0.758,1.113,35,23,38,26,18,35.5,1,0.026,1,0,17,12,17,4,0,0,0,0,2,0,0,0,2,6,2,34.3,48.6,11.4,0,5.7,2,15,0,4,7,24,20,2,0.87,0.2,1.2,2,0.5,0,0,1,2,1,0,0,1,1,0,2,0.654,0,0,37.314,93.549,45.469,0,0,69.273,73.13,0,128,394,364.987,167.393,571.88,421.563,156,395,393.526,187.155,617.63,418.126,11.5,6.919,4.944,2.081,21,38,2.121,17.512,2,2.141,0.239,48.667,9,0.913,43,103.089,4.551,9.991,0.8,164,7.13,1.017,14.348,63,621,59,2.234,4656,8521,4872,15889,21.555,361,16942,14.583,5.571,2.396,3.532,0.592,0.36,0.208,0.117,1.062,2.274,17.083,28.308,50.056,2.176,16.096,13.42,0,0,0,0,7.676,8.433,3.637,0,0,0,0,10,0.58,1,0,0,0,0,0,0,14,7,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,3,0,4.248,3.392,-0.729,93.515,43.07,43.07,4.972,386.462,161.763,271.18,-5.62,-6.04,-6.2
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Cn1c2nc[nH]c2c(=O)n(C)c1=O,180.19,8.58,13.569,21.829,13.455,24.242,0.646,1.039,0.641,1.154,21,13,22,14,7,18.5,0,0,2,0,5,8,7,4,2,0,0,0,0,0,0,0,0,6,0,38.1,33.3,19,9.5,0,2,5,0,2,3,11,9,1,0.692,0.222,1.222,1,0.5,0,0,1,1,0,0,1,0,0,0,0,0.357,0,0,22.521,26.992,0,0,41.667,0,0,0,70,238,274.739,82.976,343.64,257.692,86,233,251.047,100.615,371.59,251.55,7.5,4.517,2.833,1.071,12,21,1.732,8.671,1.733,1.948,0.34,30,6,0.797,22,45.065,2.946,7.224,0.25,59,4.538,0.497,5.041,26,84,13,0.996,938,1895,849,3237,12.404,122,1268,8.257,2.568,0.971,1.631,0.608,0.396,0.198,0.089,2.037,4.441,19.764,20.535,36.167,2.782,8.6,6.769,0.003,-0.001,0.001,0,8.282,4.781,2.068,0,-0.003,0.002,0,17,0.808,0,0,0,0,0,0,0,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,0,3,2.459,0.022,44.437,72.68,72.68,0.403,203.04,86.59,145.06,-1.73,-1.7,-1.63
Cn1c2ncn(C[C@@H](O)CO)c2c(=O)n(C)c1=O,254.28,7.946,19.579,33.134,19.648,36.907,0.612,1.035,0.614,1.153,32,18,33,19,7,23.5,3,0.091,2,0,5,14,10,4,4,0,0,0,0,0,0,0,0,8,0,43.8,31.3,12.5,12.5,0,5,5,0,2,3,11,9,1,0.5,0.222,1.222,1,0.5,0,0,1,1,0,0,1,0,0,0,0,0.263,0,0,35.858,42.93,0,0,66.636,0,0,0,94,314,368.351,111.213,444.22,339.907,114,287,310.032,133.269,458.94,309.809,10.667,6.2,4.028,1.642,14,28,2.915,11.561,1.688,1.901,0.294,42,8,0.848,31,74.222,4.182,11.882,0.8,125,6.944,1.068,11.235,44,344,51,2.261,2351,4690,2176,8484,17.453,252,2996,13.014,4.683,2.041,3.386,0.597,0.376,0.186,0.099,2.315,4.998,33.735,45.258,52,2.889,11.99,9.558,0,0,0,0,8.389,6.691,2.923,0,0,0,0,40,1.455,1,1,0,0,0,0,0,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,7,1,3,2.459,0.592,61.588,102.28,102.28,-0.151,292.757,123.36,214.54,-1.26,-1.18,-1.08
Cn1cnc(c1Sc1ncnc2nc[nH]c12)[N+]([O-])=O,277.3,10.665,18.767,27.444,18.597,29.827,0.722,1.056,0.715,1.147,26,19,28,21,17,30.5,3,0.107,2,0,15,7,9,7,2,0,1,0,0,0,0,0,1,10,0,26.9,34.6,26.9,7.7,0,1,8,0,3,4,16,14,1,0.737,0.143,1.143,2,0.667,0,0,2,1,0,0,1,0,0,0,0,0.714,0,0,83.897,44.556,0,0,67.173,0,0,0,102,382,412.535,145.875,555.31,413.558,122,384,400.756,166.447,603.51,413.777,9.833,5.2,4.139,1.317,16,30,2.646,13.929,1.932,2.081,0.268,43.5,7,0.851,28,80.742,4.443,8.851,1,127,6.684,0.925,10.238,51,383,39,2.076,2994,6216,3033,12510,18.538,273,5496,12.08,4.607,2.07,2.929,0.589,0.355,0.195,0.094,2.52,3.902,24.165,26.565,50.667,2.667,12.552,9.933,0,0,0,0,8.167,6.927,2.981,0,0,0,0,11,0.868,0,0,0,0,0,0,0,8,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,1,0,0,0,1,6,0,4.17,3.392,0.009,67.916,118.1,143.4,2.223,287.276,121.113,189.09,-3.28,-3.43,-3.45
Cn1cnc2n(C)c(=O)[nH]c(=O)c12,180.19,8.58,13.569,21.829,13.455,24.242,0.646,1.039,0.641,1.154,21,13,22,14,7,18.5,0,0,2,0,5,8,7,4,2,0,0,0,0,0,0,0,0,6,0,38.1,33.3,19,9.5,0,2,5,0,2,3,11,9,1,0.692,0.222,1.222,1,0.5,0,0,1,1,0,0,1,0,0,0,0,0.357,0,0,21.912,26.893,0,0,41.254,0,0,0,70,238,274.739,82.976,343.06,257.991,85,232,249.977,98.95,368.7,250.844,7.5,4.517,2.806,1.067,12,21,1.732,8.671,1.733,1.948,0.34,30,6,0.796,21,45.228,3.004,7.354,1,60,4.615,0.722,4.982,25,103,17,1.76,947,1919,857,3275,12.447,123,1297,8.257,2.568,1.042,1.631,0.607,0.379,0.203,0.096,2.115,4.304,18.741,19.288,36.167,2.782,8.6,6.764,0.003,-0.001,0.001,0,8.282,4.772,2.055,0,-0.003,0.002,0,17,0.808,0,0,0,0,0,0,0,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,0,3,2.459,0.022,44.437,72.68,72.68,0.403,203.04,86.59,145.06,-1.73,-1.7,-1.63
Cn1cnc2n(C)c(=O)n(C)c(=O)c12,194.22,8.093,15.096,24.713,15.216,27.658,0.629,1.03,0.634,1.152,24,14,25,15,7,19.5,0,0,2,0,5,10,8,4,2,0,0,0,0,0,0,0,0,6,0,41.7,33.3,16.7,8.3,0,3,5,0,2,3,11,9,1,0.643,0.222,1.222,1,0.5,0,0,1,1,0,0,1,0,0,0,0,0.333,0,0,24.769,29.659,0,0,45.931,0,0,0,76,248,286.052,89.337,359.28,268.541,94,245,263.892,109.614,393.12,266.266,8.333,5.467,3.028,1.242,13,23,1.871,9.077,1.68,1.912,0.332,32,7,0.822,25,50.292,3.096,8.605,0.5,67,4.786,0.561,5.714,28,124,19,1.432,1123,2176,1012,3560,13.321,137,1538,9.214,2.819,1.092,1.855,0.615,0.399,0.203,0.097,2.027,4.672,20.309,23.368,37.667,2.69,9.381,7.38,0.003,0.001,-0.001,0,8.19,5.161,2.213,0,0.002,-0.001,0,26,0.802,0,0,0,0,0,0,0,3,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,3,2.459,-0.557,49.333,61.82,61.82,0.736,226.445,96.182,162.36,-2.02,-2.02,-1.97
Cn1nnnc1SCC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](O)c1ccccc1)C2=O)C(O)=O,462.56,9.44,33.237,50.702,34.171,55.368,0.678,1.035,0.697,1.13,49,31,52,34,15,43.5,7,0.135,4,0,11,18,18,6,5,0,2,0,0,0,0,0,2,13,0,36.7,36.7,12.2,10.2,0,6,12,0,4,5,21,19,1,0.613,0.105,1.105,3,0.75,0,1,1,2,0,1,0,0,0,0,1,0.324,0,62.757,93.787,206.289,0,127.999,0,0,0,0,166,564,601.785,235.406,803.22,608.863,200,529,546.933,267.294,836.61,567.186,16.5,8.9,6.778,2.585,24,49,4.062,22.194,1.879,2.046,0.212,70,12,0.988,49,161.616,7.284,17.672,1,380,12.258,2.154,34.968,135,1643,133,3.127,12605,24044,13173,47229,29.258,817,25062,21.99,9.104,4.267,6.458,0.591,0.359,0.19,0.096,2.876,5.714,52.35,85.453,82.833,2.672,21.102,17.604,0,0,0,0,8.172,11.611,5.262,0,0,0,0,38,0.778,0,2,0,0,1,0,0,7,5,1,3,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,10,1,4,3.392,1.036,118.086,150.54,201.14,1.884,505.432,210.521,371.93,-2.99,-3.11,-3.11
FC1(F)Oc2cccc(c2O1)-c1c[nH]cc1C#N,248.2,10.342,17.819,25.534,17.08,27.34,0.742,1.064,0.712,1.139,24,18,26,20,12,27.5,1,0.038,0,1,11,6,12,2,2,0,0,2,0,0,0,0,0,6,2,25,50,8.3,8.3,8.3,1,10,1,3,4,16,14,1,0.778,0.143,1.143,2,0.667,0,0,2,1,0,0,1,0,0,0,1,0.55,0,0,72.696,40.195,0,0,60.556,0,0,0,100,368,473.671,124.26,524.39,397.887,120,342,378.311,138.396,558.67,365.341,9.417,4.486,3.861,1.323,17,30,2.55,13.118,1.912,2.073,0.276,42,7,0.76,27,73.88,4.058,8.509,1,115,6.389,0.944,9.185,43,336,43,2.135,2465,5250,2460,10668,17.401,246,4978,11.062,3.723,1.749,2.288,0.593,0.349,0.204,0.109,4.915,5.024,30.116,31.541,53.583,2.977,11.752,9.65,0,0,0,0,8.477,6.794,3.204,0,0,0,0,11,0.894,0,0,0,0,0,0,0,10,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,0,3.7,3.087,-0.171,58.53,58.04,58.04,1.424,253.289,107.184,190.52,-2.6,-2.67,-2.65
Fc1c[nH]c(=O)[nH]c1=O,130.09,10.841,8.383,13.255,7.619,14.17,0.699,1.105,0.635,1.181,12,9,12,9,3,12,0,0,3,0,0,3,4,2,2,0,0,1,0,0,0,0,0,5,1,25,33.3,16.7,16.7,8.3,0,4,0,1,1,6,6,0,0.667,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,26,0,0,0,0,0,0,42,210,276.248,54.2,283.73,231.179,46,164,184.831,57.031,253.84,176.257,5.5,2.06,2.028,0.536,6,12,1.225,5.375,1.636,1.817,0.431,22.5,3,0.725,10,26.215,2.56,4.806,0.667,35,3.889,0.593,2.889,15,33,9,1.53,361,980,291,1966,8.654,67,243,6.074,2.051,1.192,1.384,0.585,0.322,0.135,0.071,2.668,3.985,20.678,15.935,34,3.778,5.405,3.924,0.007,-0.02,-0.029,0.001,9.278,3.284,1.418,0,-0.037,-0.046,0,10,0.881,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,5,0,2,2,1.055,26.172,65.72,65.72,-0.234,127.774,55.743,103.13,-1.19,-1.1,-1
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)n1c2ccccc2[nH]c1=O,381.49,7.336,32.672,52.192,34.239,58.821,0.628,1.004,0.658,1.131,52,28,55,31,14,39,6,0.109,2,0,12,24,22,3,2,0,0,1,0,0,0,0,0,6,1,46.2,42.3,5.8,3.8,1.9,8,14,0,4,5,23,21,1,0.75,0.095,1.095,3,0.75,0,0,1,3,0,0,1,0,0,0,2,0.387,0,0,67.757,280.545,0,0,127.227,0,0,0,148,392,463.205,163.531,561.88,420.404,174,378,402.845,189.084,586.07,399.356,14,9.126,6.139,3.35,21,43,3.162,20.978,2,2.115,0.218,61,9,0.95,43,144.111,7.68,12.243,0.889,372,13.286,2.051,29.143,132,1208,128,3.074,10834,18104,11562,31860,27.423,817,23411,18.95,8.319,4.226,5.63,0.581,0.341,0.184,0.101,1.992,5.355,32.556,56.422,66.333,2.369,20.042,16.979,0,0,0,0,7.869,10.449,4.554,0,0,0,0,10,0.517,0,5,0,0,3,0,0,12,8,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,6,0,3.907,3.17,-0.358,106.353,58.1,58.1,3.145,475.814,198.383,353.45,-4.06,-4.31,-4.37
NC(=N)Nc1nc(CSCC\C(N)=N\S(N)(=O)=O)cs1,337.51,9.643,22.248,36.131,23.938,40.328,0.636,1.032,0.684,1.152,35,20,35,20,9,26.5,8,0.229,4,0,5,15,8,7,2,0,3,0,0,0,0,0,3,12,0,42.9,22.9,20,5.7,0,3,5,0,1,1,5,5,0,0.25,0,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0.25,0,0,68.008,0,0,0,0,0,0,0,94,374,361.945,181.666,530.95,414.714,99,350,318.267,183.566,537.01,382.111,12.083,5.567,4.375,1.496,10,27,4.359,12.019,1.655,1.824,0.288,45.5,6,1.32,20,92.626,6.473,13.949,0.857,209,10.45,1.75,17.96,79,512,60,2.728,4117,9052,3837,18000,20.755,406,2022,17.325,7.898,8.24,6.841,0.577,0.257,0.138,0.059,4.835,3.647,28.336,55.625,57.25,2.863,13.267,10.137,0,0,0,0,8.363,7.523,3.249,0,0,0,0,50,2.482,0,1,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,2,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,8,9,2,3.322,2.907,6.134,83.684,173.33,235.25,0.083,375.698,157.352,263.25,-1.46,-1.4,-1.31
NC(=O)N1c2ccccc2C=Cc2ccccc12,236.29,7.876,20.392,29.949,21.273,33.282,0.68,0.998,0.709,1.109,30,18,32,20,14,28,0,0,2,0,12,12,15,2,1,0,0,0,0,0,0,0,0,3,0,40,50,6.7,3.3,0,0,15,0,3,6,19,15,2,0.833,0.267,1.267,1,0.333,0,0,0,2,1,0,0,0,2,0,2,0.6,0,0,0,58.887,32.762,0,0,0,107.792,0,96,240,256.693,102.488,358.18,257.037,115,263,271.707,120.991,408.25,277.783,9,5.283,3.972,1.678,15,28,2.345,13.523,2,2.12,0.272,38,6,0.859,33,72.774,3.743,6.689,0.75,103,5.722,0.753,8.765,41,304,32,1.772,2341,3917,2366,6367,17.188,223,6379,10.903,4.222,1.794,2.558,0.577,0.35,0.211,0.122,2.14,4.753,12.557,21.613,41.333,2.296,12.529,10.31,0.001,0,0,0,7.796,6.613,2.831,0,0,0,0,6,0.816,0,0,0,0,0,0,0,12,8,4,2,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,3.907,3.17,0.32,71.888,48.02,48.02,2.589,300.764,126.641,218.85,-3.59,-3.78,-3.82
NC(=O)c1ccccc1,121.15,7.572,10.317,16.08,10.744,17.953,0.645,1.005,0.672,1.122,16,9,16,9,7,13,1,0.063,1,0,6,7,7,1,1,0,0,0,0,0,0,0,0,2,0,43.8,43.8,6.3,6.3,0,0,7,0,1,1,6,6,0,0.667,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.667,0,0,0,26.648,0,0,0,0,0,0,40,122,135.048,43.241,171.87,133.504,43,112,116.481,45.494,168,119.903,5.167,2.667,2.111,0.799,5,11,1.871,5.663,1.742,1.876,0.42,19.5,2,0.884,9,26.622,2.708,3.991,0.667,36,4,0.667,2.938,14,50,10,1.585,378,743,315,1111,8.86,69,239,5.984,2.421,1.372,1.61,0.556,0.303,0.139,0.066,2.046,3.423,8.796,9.342,24.333,2.704,5.963,4.376,0.02,-0.015,-0.026,0.001,8.204,3.265,1.28,0,-0.036,-0.047,0,6,1.187,0,0,0,0,0,0,0,6,5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,2,0,3,2.322,0.736,34.639,43.09,43.09,1.294,161.595,69.604,115.63,-2.49,-2.55,-2.52
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Nc1ccc(Br)cc1C(O)=O,216.04,12.708,12.057,17.636,12.551,19.004,0.709,1.037,0.738,1.118,17,11,17,11,7,15,1,0.059,1,0,6,6,7,1,2,0,0,0,0,1,0,0,1,4,1,35.3,41.2,5.9,11.8,5.9,0,7,0,1,1,6,6,0,0.545,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.545,0,0,0,34.381,0,0,0,0,0,0,52,210,201.852,123.326,287.61,232.052,58,173,170.245,90.585,265.99,186.054,6.833,2.843,2.472,0.78,7,15,2.121,6.474,1.61,1.801,0.393,24.25,4,1.005,14,36.028,2.96,6.6,0.667,47,4.273,0.661,4.446,19,87,15,1.495,609,1452,505,2727,10.781,89,399,8.396,3.132,1.865,2.391,0.587,0.328,0.16,0.084,2.677,3.473,15.694,18.101,32.417,2.947,7.109,5.354,0.006,-0.005,-0.008,0,8.447,3.999,1.639,0,-0.011,-0.014,0,18,1.16,0,0,0,0,0,0,0,6,3,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,1,3,2.322,1.661,45.14,63.32,63.32,2.405,200.415,85.514,143.7,-3.43,-3.6,-3.64
Nc1ccc(C(O)=O)c(O)c1,153.15,8.508,11.746,18.735,11.653,20.372,0.653,1.041,0.647,1.132,18,11,18,11,7,15,1,0.056,1,0,6,7,7,1,3,0,0,0,0,0,0,0,0,4,0,38.9,38.9,5.6,16.7,0,0,7,0,1,1,6,6,0,0.545,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.545,0,0,0,34.381,0,0,0,0,0,0,52,186,215.347,59.559,259.97,206.355,58,165,175.542,64.148,253.28,177.828,6.833,2.9,2.472,0.794,7,15,2.121,6.474,1.61,1.801,0.393,25.5,4,0.799,14,36.164,3.027,6.638,1,50,4.545,0.959,4.529,20,80,16,1.936,617,1388,513,2457,10.833,95,399,7.881,2.798,1.62,2.005,0.587,0.326,0.159,0.067,2.831,3.332,20.127,21.29,35.667,3.242,6.914,5.203,0.004,-0.005,-0.008,0,8.742,4.002,1.687,0,-0.011,-0.014,0,18,1.16,0,0,0,0,0,0,0,6,3,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,0,3,2.322,2.675,39.211,83.55,83.55,-0.004,181.096,77.597,133.21,-1.39,-1.32,-1.23
Nc1ccc(O)c(c1)C(O)=O,153.15,8.508,11.746,18.735,11.653,20.372,0.653,1.041,0.647,1.132,18,11,18,11,7,15,1,0.056,1,0,6,7,7,1,3,0,0,0,0,0,0,0,0,4,0,38.9,38.9,5.6,16.7,0,0,7,0,1,1,6,6,0,0.545,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.545,0,0,0,34.381,0,0,0,0,0,0,52,186,215.347,59.559,259.97,206.355,58,165,175.542,64.148,253.27,177.827,6.833,2.9,2.472,0.794,7,15,2.121,6.474,1.61,1.801,0.393,25.5,4,0.799,14,36.028,2.96,6.6,0.667,47,4.273,0.661,4.446,19,87,15,1.495,609,1370,505,2417,10.781,89,399,7.881,2.798,1.62,2.005,0.587,0.328,0.16,0.084,2.852,3.358,20.186,21.334,35.667,3.242,6.914,5.203,0.004,-0.005,-0.008,0,8.742,4.004,1.688,0,-0.011,-0.014,0,18,1.16,0,0,0,0,0,0,0,6,3,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,4,1,3,2.322,2.675,39.211,83.55,83.55,1.103,181.096,77.597,133.21,-2.33,-2.37,-2.33
Nc1ccc(\N=N\c2ccccc2)c(N)n1,213.27,7.899,17.687,27.16,18.313,30.737,0.655,1.006,0.678,1.138,27,16,28,17,13,24,2,0.071,1,0,12,11,11,5,0,0,0,0,0,0,0,0,0,5,0,40.7,40.7,18.5,0,0,0,11,0,2,2,12,12,0,0.75,0,1,2,1,0,0,0,2,0,0,0,0,0,0,1,0.706,0,0,0,106.147,0,0,0,0,0,0,78,220,233.56,85.66,326.12,237.099,87,238,248.969,94.632,359.48,253.689,8.333,4.6,3.611,1.358,10,22,2,11.326,1.92,2.03,0.297,34.5,4,0.837,20,65.401,4.661,6.524,1,125,7.813,1.109,9.172,45,250,36,2.43,2095,3664,2073,6022,16.447,261,1954,10.428,4.619,2.707,3.01,0.567,0.315,0.158,0.084,1.389,1.641,12.06,17.503,37.667,2.354,10.78,8.188,0.002,0,0,0,7.854,5.801,2.339,0,0,0,0,5,0.625,0,0,0,0,0,0,0,11,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,4,5,1,3.807,3,2.198,68.248,89.65,89.65,2.302,272.309,114.979,188.86,-3.35,-3.51,-3.53
Nc1ccc(cc1)C(O)=O,137.15,8.068,11.031,17.407,11.199,19.163,0.649,1.024,0.659,1.127,17,10,17,10,7,14,1,0.059,1,0,6,7,7,1,2,0,0,0,0,0,0,0,0,3,0,41.2,41.2,5.9,11.8,0,0,7,0,1,1,6,6,0,0.6,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.6,0,0,0,30.514,0,0,0,0,0,0,46,154,175.197,51.455,215.7,170.098,50,138,145.512,54.155,209.7,148.718,6,2.783,2.278,0.793,6,13,2,6.068,1.667,1.835,0.406,22.5,3,0.836,11,31.601,2.996,5.448,1,46,4.6,1,4,18,60,14,1.971,502,1072,420,1782,9.95,88,314,6.932,2.602,1.646,1.804,0.577,0.307,0.129,0.072,2.597,3.271,14.08,13.777,30,3,6.438,4.787,0.009,0.009,0.015,0.001,8.5,3.624,1.468,0,0.02,0.026,0,11,1.185,0,0,0,0,0,0,0,6,4,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,3,2.322,1.69,37.517,63.32,63.32,0.025,171.346,73.601,124.42,-1.41,-1.34,-1.25
Nc1ccc(cc1)S(=O)(=O)Nc1ncccn1,250.31,9.271,18.283,27.789,18.864,30.578,0.677,1.029,0.699,1.133,27,17,28,18,14,26,3,0.107,2,0,12,10,10,4,2,0,1,0,0,0,0,0,1,7,0,37,37,14.8,7.4,0,0,10,0,2,2,12,12,0,0.706,0,1,2,1,0,0,0,2,0,0,0,0,0,0,1,0.667,0,0,0,116.362,0,0,0,0,0,0,86,294,311.267,133.543,429.47,323.573,97,302,284.878,152.782,465.22,324.879,9.25,4.567,3.708,1.296,12,25,2.915,11.614,1.838,1.98,0.293,38,5,1.036,23,70.12,4.507,7.964,1,129,7.588,1.26,9.952,44,324,45,2.469,2295,4476,2246,8046,17.124,268,1929,11.674,4.594,2.854,3.154,0.584,0.318,0.155,0.087,4.577,4.881,25.613,30.679,46.417,2.73,11.361,9.038,0.001,0,0,0,8.23,6.439,2.935,0,0,0,0,10,0.682,0,0,0,0,0,0,0,10,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,3,6,0,3.907,3.17,1.366,65.982,97.97,106.35,0.487,286.13,120.643,199.29,-1.8,-1.78,-1.72
Nc1ccc(cc1)S(=O)(=O)Nc1nccs1,255.35,10.214,17.448,25.764,18.506,27.999,0.698,1.031,0.74,1.12,25,16,26,17,13,24.5,3,0.115,2,0,11,9,9,3,2,0,2,0,0,0,0,0,2,7,0,36,36,12,8,0,0,9,0,2,2,11,11,0,0.688,0,1,2,1,0,0,1,1,0,0,0,0,0,0,1,0.647,0,0,47.186,53.951,0,0,0,0,0,0,82,296,292.482,151.106,430.77,325.619,93,300,268.813,166.609,464.29,323.172,8.75,4.2,3.458,1.165,12,24,2.915,10.92,1.829,1.979,0.303,35.5,5,1.186,20,64.098,4.256,7.585,0.8,112,7,1.125,9,39,272,40,2.258,1933,3921,1882,7230,16.128,233,1547,11.358,4.392,2.723,3.118,0.59,0.322,0.157,0.075,4.474,4.826,23.959,29.14,43.25,2.703,10.815,8.777,0.001,0,0,0,8.203,6.073,2.787,0,0,0,0,10,0.703,0,0,0,0,0,0,0,9,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,3,5,0,3.807,3.087,1.433,65.997,85.08,121.7,0.627,280.449,118.315,192.14,-1.92,-1.92,-1.86
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OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F,282.24,9.732,20.256,30.814,19.54,33.511,0.698,1.063,0.674,1.156,29,20,30,21,13,28,3,0.1,1,0,12,9,13,2,2,0,0,3,0,0,0,0,0,7,3,31,44.8,6.9,6.9,10.3,1,12,0,2,2,12,12,0,0.6,0,1,2,1,0,0,0,2,0,0,0,0,0,0,1,0.571,0,0,0,132.683,0,0,0,0,0,0,102,408,548.197,127.275,562.4,445.83,116,339,378.385,133.795,545.6,363.111,11.417,5.079,4.306,1.489,14,30,3.464,13.118,1.752,1.927,0.276,47.5,7,0.786,29,88.004,4.946,12.03,0.8,150,7.5,1.15,12.52,60,456,42,2.228,3434,7685,3305,16098,19.665,304,3601,14.194,5.414,3.425,3.842,0.594,0.323,0.161,0.087,5.711,4.577,43.128,51.24,66.083,3.304,12.774,10.024,0,0,0,0,8.804,7.802,3.796,0,0,0,0,30,1.048,1,0,0,0,0,0,0,11,4,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,2,7,1,3.807,3,0.459,65.433,62.22,62.22,3.223,297.658,125.368,226.25,-4.13,-4.38,-4.45
OC(=O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O,385.4,8.564,30.19,46.382,30.347,51.124,0.671,1.031,0.674,1.136,45,28,48,31,15,40,3,0.063,3,0,12,17,20,3,3,0,0,2,0,0,0,0,0,8,2,37.8,44.4,6.7,6.7,4.4,4,16,0,4,5,24,22,1,0.786,0.091,1.091,3,0.75,0,0,0,4,0,0,0,1,0,0,2,0.387,0,0,0,293.276,0,0,0,115.098,0,0,152,484,601.466,172.743,686.53,523.226,183,449,485.787,203.029,705.04,476.388,14.667,8.052,6.056,2.656,23,45,2.828,20.403,1.909,2.072,0.221,63.5,11,0.851,50,136.645,5.61,14.942,1,260,9.286,1.306,24.286,92,1192,102,2.629,8193,15395,8481,29384,25.954,559,20758,18.603,7.342,3.425,4.878,0.592,0.351,0.191,0.114,3.075,6.797,52.661,73.584,77.5,2.768,19.105,16.043,0,0,0,0,8.268,10.528,4.821,0,0,0,0,27,0.787,0,0,0,0,0,0,0,12,6,6,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,8,0,4,3.322,0.282,99.899,74.57,74.57,2.239,434.535,181.465,331.07,-3.29,-3.45,-3.47
OC(=O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O,331.38,7.89,26.806,42.869,27.409,47.784,0.638,1.021,0.653,1.138,42,24,45,27,9,33,3,0.067,3,0,6,18,17,3,3,0,0,1,0,0,0,0,0,7,1,42.9,40.5,7.1,7.1,2.4,7,10,0,4,5,21,19,1,0.792,0.105,1.105,3,0.75,1,0,0,3,0,0,0,1,0,0,1,0.222,32.87,0,0,182.617,0,0,0,96.621,0,0,134,384,463.355,150.913,549.41,414.145,164,366,393.101,181.119,578.61,387.647,12.333,7.41,5.139,2.665,22,40,2.739,17.918,1.946,2.11,0.236,54,10,0.904,43,110.698,5.049,11.858,0.833,201,8.375,1.375,18.5,73,716,74,2.542,5494,9572,5728,16908,22.696,440,11660,15.609,5.867,2.84,3.816,0.596,0.343,0.191,0.109,2.942,6.608,40.696,54.517,62.5,2.604,16.873,14.724,0,0,0,0,8.104,9.045,4.178,0,0,0,0,18,0.813,0,3,0,0,3,0,0,6,2,4,4,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,7,0,3.322,2.807,0.337,87.939,74.57,74.57,1.671,382.824,160.272,291.92,-2.81,-2.91,-2.9
OC1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)c1ccc(Cl)cc1,375.9,7.671,30.983,49.196,32.847,55.183,0.632,1.004,0.67,1.126,49,26,51,28,13,35,6,0.118,1,0,12,23,21,1,2,0,0,1,1,0,0,0,1,5,2,46.9,42.9,2,4.1,4.1,8,13,0,3,3,18,18,0,0.692,0,1,3,1,0,0,0,3,0,0,0,0,0,0,2,0.429,0,0,0,296.135,0,0,0,0,0,0,134,380,419.845,160.304,529.74,411.011,154,334,344.975,173.818,513.24,354.117,13.75,8.519,5.694,3.074,18,39,3.391,18.375,1.891,2.027,0.233,56.333,8,1,39,130.873,7.412,13.454,0.889,339,13.038,1.964,26.615,117,1028,110,3.104,8734,15442,9030,27841,25.848,721,10300,19.033,8.302,4.923,6.077,0.588,0.332,0.155,0.089,2.051,5.121,33.99,65.223,63.194,2.431,18.48,15.48,0,0,0,0,7.931,9.709,4.203,0,0,0,0,17,0.596,0,4,1,0,2,1,0,12,8,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,3.807,3,-0.37,102.592,40.54,40.54,4.006,464.767,193.856,344.36,-4.79,-5.13,-5.24
OCCN(CCO)c1nc(N2CCCCC2)c2nc(nc(N3CCCCC3)c2n1)N(CCO)CCO,504.72,6.641,43.459,76.261,46.046,87.467,0.572,1.003,0.606,1.151,76,36,79,39,11,44.5,12,0.152,0,0,11,40,24,8,4,0,0,0,0,0,0,0,0,12,0,52.6,31.6,10.5,5.3,0,18,6,0,4,5,24,22,1,0.611,0.091,1.091,3,0.75,0,0,0,4,0,0,0,1,0,0,0,0.282,0,0,0,390.241,0,0,0,162.216,0,0,182,468,529.76,206.074,674.32,494.137,215,456,484.596,240.995,723.05,481.544,18.333,12.9,8.444,4.987,22,52,4.243,26.235,1.964,2.073,0.195,80,10,1.018,60,190.411,6.434,16.552,0.857,356,9.889,1.568,37.556,138,2336,138,2.78,15287,24076,15473,37956,31.848,742,31463,27.172,13.61,6.534,10.272,0.548,0.33,0.202,0.122,1.577,3.644,45.528,81.425,81,2.25,26.115,21.521,0,0,0,0,7.75,13.452,5.645,0,0,0,0,53,1.432,4,6,0,0,6,0,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,4,12,0,3.585,2.7,1.578,142.778,145.44,145.44,2.029,643.522,267.115,462.48,-3.11,-3.25,-3.26
OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1,404.02,7.623,33.115,52.636,36.114,59.551,0.625,0.993,0.681,1.124,53,27,56,30,12,36,6,0.107,0,0,12,26,21,3,1,0,1,0,1,0,0,0,2,6,1,49.1,39.6,5.7,1.9,1.9,9,12,0,4,7,24,20,2,0.741,0.2,1.2,2,0.5,0,0,0,4,0,0,0,2,0,0,2,0.4,0,0,0,255.033,0,0,0,198.832,0,0,142,364,344.149,191.492,524.31,385.325,167,356,344.867,210.299,555.87,375.53,13.167,9.193,6.028,3.338,20,41,3,20.572,2.051,2.142,0.22,56.833,8,1.083,43,134.367,6.613,9.961,1,307,11.37,1.737,24.535,103,1219,138,2.852,8789,14066,9260,23236,26.023,674,25727,19.248,8.949,4.504,6.379,0.569,0.333,0.191,0.113,1.242,3.078,14.839,35.901,53.778,1.992,19.933,16.816,0,0,0,0,7.492,10.005,4.195,0,0,0,0,7,0.806,1,1,0,0,0,0,0,12,7,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,3.7,2.807,-0.346,116.099,31.64,59.88,2.634,501.512,208.915,360.29,-3.63,-3.82,-3.86
OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc(cc1)[N+]([O-])=O,323.15,10.098,21.433,33.789,21.568,36.423,0.67,1.056,0.674,1.138,32,20,32,20,9,26,5,0.156,3,0,6,12,11,2,5,0,0,0,2,0,0,0,2,9,2,37.5,34.4,6.3,15.6,6.3,4,7,0,1,1,6,6,0,0.3,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.3,0,0,0,76.231,0,0,0,0,0,0,94,412,425.891,146.645,549.42,452.048,106,304,318.055,141.206,478.22,327.965,12.333,5.219,4.611,1.566,10,27,4.243,11.849,1.622,1.808,0.291,46.667,7,0.953,29,89.114,5.315,14.428,0.833,173,8.65,1.45,16,62,520,58,2.546,3438,8302,3130,17990,19.953,333,1744,16.975,7.638,4.768,6.482,0.583,0.339,0.143,0.075,2.659,4.305,41.949,80.404,64.222,3.211,12.843,9.943,0,0,0,0,8.711,7.416,3.218,0,0,0,0,63,2.021,2,2,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,2,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,6,0,3.322,2.807,1.3,73.182,115.38,115.38,1.228,344.319,144.491,258.77,-2.43,-2.49,-2.46
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CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@@H]2C[C@H]1C(O)=O,430.6,6.625,38.046,64.978,40.466,73.687,0.585,1,0.623,1.134,65,31,67,33,9,39,10,0.149,3,0,6,34,24,2,5,0,0,0,0,0,0,0,0,7,0,52.3,36.9,3.1,7.7,0,15,9,0,3,4,17,15,1,0.484,0.133,1.133,2,0.667,0,0,1,2,0,0,1,0,0,0,1,0.182,0,0,77.452,214.855,0,0,145.537,0,0,0,156,398,459.07,173.644,562.55,428.591,182,366,390.605,198.93,567.6,386.876,16.833,11.65,7.028,4.414,19,45,4.743,21.383,1.842,1.993,0.216,68,10,1.04,48,160.186,6.762,17.536,1,343,11.065,1.55,28.984,125,1669,130,2.8,11638,18348,11802,28960,28.931,720,13164,23.748,11.103,5.867,8.506,0.572,0.338,0.185,0.105,2.61,6.353,45.715,100.896,74.333,2.398,22.326,18.795,0,0,0,0,7.898,11.711,5.1,0,0,0,0,43,1.193,2,11,1,0,7,1,0,6,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,7,0,3.322,2.807,0.193,116.011,95.94,95.94,2.503,564.701,234.812,425.89,-3.52,-3.7,-3.73
CCc1ccc(CCOc2ccc(C[C@H]3SC(=O)NC3=O)cc2)nc1,356.48,7.922,29.116,45.214,30.875,50.282,0.647,1.005,0.686,1.117,45,25,47,27,14,35,7,0.149,2,0,12,20,19,2,3,0,1,0,0,0,0,0,1,6,0,44.4,42.2,4.4,6.7,0,6,13,0,3,3,17,17,0,0.68,0,1,3,1,0,0,1,2,0,0,0,0,0,0,1,0.444,0,0,82.209,186.618,0,0,0,0,0,0,126,370,394.045,165.035,528.04,395.433,143,352,357.846,174.517,543.16,373.699,12.833,8.283,5.611,2.839,16,36,2.915,18.087,1.948,2.062,0.235,54,7,1.021,33,125.311,7.598,11.746,0.889,329,13.16,2.166,26.906,115,959,113,3.133,8243,14194,8542,24534,25.232,701,10461,17.811,8.393,4.989,5.979,0.572,0.325,0.166,0.088,1.935,4.589,25.376,48.764,58.167,2.327,17.675,14.336,0,0,0,0,7.827,9.263,3.898,0,0,0,0,11,0.739,1,4,0,0,1,0,0,11,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,5,0,3.907,3.17,-0.317,97.466,68.29,93.59,1.832,441.047,184.134,324.14,-2.95,-3.06,-3.06
CN(CCOc1ccc(C[C@H]2SC(=O)NC2=O)cc1)c1ccccn1,357.47,8.124,28.61,44.433,30.12,49.365,0.65,1.01,0.685,1.122,44,25,46,27,14,35,7,0.152,2,0,12,19,18,3,3,0,1,0,0,0,0,0,1,7,0,43.2,40.9,6.8,6.8,0,5,13,0,3,3,17,17,0,0.68,0,1,3,1,0,0,1,2,0,0,0,0,0,0,1,0.444,0,0,82.32,189.109,0,0,0,0,0,0,126,384,411.69,167.172,547.13,410.509,143,363,371.31,177.07,561.63,387.06,12.833,8.067,5.556,2.494,16,36,3.162,18.087,1.948,2.062,0.235,54.5,7,0.983,33,124.899,7.43,11.388,1,313,12.52,2.138,26.266,113,941,94,3.049,8133,14445,8466,26030,25.161,668,9413,17.773,8.366,4.97,5.948,0.574,0.325,0.168,0.086,1.938,4.591,24.695,46.706,59,2.36,17.498,14.024,0,0,0,0,7.86,9.239,3.872,0,0,0,0,10,0.553,0,2,0,0,1,0,0,11,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,6,0,3.907,3.17,-0.277,97.865,71.53,96.83,1.907,434.219,181.336,317.84,-3.01,-3.13,-3.14
CN1C(C(=O)Nc2cc(C)on2)=C(O)c2ccccc2S1(=O)=O,335.37,9.316,24.459,37.436,24.744,40.538,0.679,1.04,0.687,1.126,36,23,38,25,15,34.5,2,0.053,4,0,11,13,14,3,5,0,1,0,0,0,0,0,1,9,0,36.1,38.9,8.3,13.9,0,2,12,0,3,4,17,15,1,0.652,0.133,1.133,2,0.667,0,0,1,2,0,0,0,1,0,0,1,0.44,0,0,59.609,114.953,0,0,0,98.336,0,0,126,430,477.575,184.301,630.14,470.979,153,444,441.329,221.342,696.51,475.938,12.917,7.1,4.889,1.889,20,38,3.24,15.72,1.781,1.981,0.252,52.5,10,0.963,41,104.762,5.002,13.755,0.833,196,8.522,1.195,15.429,67,689,78,2.475,4811,9376,4846,17790,21.946,417,7907,15.741,5.492,2.547,3.759,0.607,0.37,0.2,0.102,4.841,5.488,45.261,60.823,64.583,2.808,15.41,12.782,0,0,0,0,8.308,8.838,4.263,0,0,0,0,37,0.702,1,0,0,0,0,0,0,9,4,2,3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,2,8,2,4,3.392,0.45,83.814,112.74,121.12,0.824,367.243,153.886,268.86,-2.09,-2.1,-2.05
CN1CCN(CC1)C1=Nc2ccccc2Nc2sc(C)cc12,312.48,7.44,26.487,41.552,28.762,47.235,0.631,0.989,0.685,1.125,42,22,45,25,12,31.5,1,0.022,1,0,11,20,17,4,0,0,1,0,0,0,0,0,1,5,0,47.6,40.5,9.5,0,0,6,11,0,4,7,24,20,2,0.909,0.2,1.2,2,0.5,0,0,1,2,1,0,0,1,1,0,1,0.44,0,0,31.7,95.786,44.772,0,0,65.256,75.929,0,122,286,282.129,156.505,430.3,301.465,146,320,316.391,176.118,502.46,339.795,10.667,8.183,4.694,2.563,20,36,2,17.107,2.063,2.176,0.242,46,8,1.021,38,97.841,4.656,8.233,1,170,7.727,1.05,14.463,60,596,70,2.368,4351,6488,4598,9817,20.962,377,15168,14.218,5.67,2.691,3.664,0.588,0.341,0.193,0.116,0.641,2.011,9.562,22.605,41.333,1.879,16.226,13.747,0.001,0,0,0,7.379,8.142,3.455,0,0,0,0,5,0.517,1,0,0,0,0,0,0,10,4,2,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,4,0,3.7,2.907,-0.31,93.091,35.16,63.4,2.307,394.385,165.01,278.09,-3.35,-3.51,-3.54
CNCC[C@H](Oc1ccc(cc1)C(F)(F)F)c1ccccc1,309.36,7.734,25.154,40.803,25.887,45.879,0.629,1.02,0.647,1.147,40,22,41,23,12,29,6,0.146,0,0,12,18,17,1,1,0,0,3,0,0,0,0,0,5,3,45,42.5,2.5,2.5,7.5,5,12,0,2,2,12,12,0,0.545,0,1,2,1,0,0,0,2,0,0,0,0,0,0,2,0.522,0,0,0,163.503,0,0,0,0,0,0,108,362,490.402,130.279,499.59,390.823,121,302,337.209,136.794,486.24,322.292,12.083,7.179,4.944,2.309,13,31,3.808,14.792,1.821,1.959,0.26,50,6,0.918,30,101.792,5.689,11.918,0.833,196,8.909,1.38,18.612,74,668,68,2.534,4731,9040,4607,15997,21.785,398,3540,16.538,7.437,4.854,5.591,0.571,0.308,0.153,0.088,5.58,4.565,33.221,50.772,60.583,2.754,15.016,11.813,0,0,0,0,8.254,8.512,3.887,0,0,0,0,23,1.37,1,2,0,0,0,0,0,12,9,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,5,0,3.7,2.807,-0.31,80.368,21.26,21.26,4.153,372.093,155.874,278.3,-4.92,-5.27,-5.38
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CCOC(=O)N(C)C(=O)CSP(=S)(OCC)OCC,329.42,8.447,23.161,39.702,25.869,44.261,0.594,1.018,0.663,1.135,39,19,38,18,3,21,9,0.237,3,0,0,20,10,1,5,1,2,0,0,0,0,0,3,9,0,51.3,25.6,2.6,12.8,0,8,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,82,354,369.656,185.218,489.99,382.514,89,299,275.139,201.395,478.33,322.052,12.25,8.067,4.681,2.517,6,23,4.796,10.227,1.551,1.713,0.313,43.167,5,1.683,25,83.687,5.293,13.859,0.833,165,8.684,1.313,14.355,60,448,60,2.531,2923,5932,2510,9813,19.212,301,794,19.195,9.999,7.518,10.102,0.55,0.32,0.154,0.063,3.314,4.779,31.473,103.43,50.139,2.639,13.085,9.468,0,0,0,0,8.139,7.126,2.809,0,0,0,0,79,2.397,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,2,2,-0.517,81.458,65.07,132.27,0.085,391.445,163.805,288.08,-1.46,-1.4,-1.32
CCOC(=O)c1ccccc1,150.19,7.152,13.064,21.073,13.716,23.495,0.622,1.003,0.653,1.119,21,11,21,11,7,15,3,0.143,1,0,6,10,9,0,2,0,0,0,0,0,0,0,0,2,0,47.6,42.9,0,9.5,0,2,7,0,1,1,6,6,0,0.545,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.545,0,0,0,35.687,0,0,0,0,0,0,48,154,177.471,53.867,215.87,165.185,52,138,147.091,56.983,211.42,147.002,6.167,4,2.694,1.34,5,13,2.345,7.049,1.784,1.898,0.377,24,2,0.972,12,37.121,3.363,4.875,0.75,60,5.455,0.86,4.926,21,97,22,1.936,677,1219,589,1739,11.235,116,392,7.959,3.889,2.169,2.814,0.534,0.307,0.161,0.077,1.923,4.022,10.623,13.088,27.333,2.485,7.521,5.416,0.012,-0.004,-0.008,0,7.985,4.032,1.549,0,-0.011,-0.014,0,8,1.705,1,0,0,0,0,0,0,6,5,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3,2.322,-0.79,42.334,26.3,26.3,2.351,201.578,85.991,148.02,-3.39,-3.55,-3.58
CCOC(=O)c1ccccc1C(=O)OCC,222.26,7.409,18.547,30.494,19.148,33.744,0.618,1.016,0.638,1.125,30,16,30,16,8,21,6,0.2,2,0,6,14,12,0,4,0,0,0,0,0,0,0,0,4,0,46.7,40,0,13.3,0,4,8,0,1,1,6,6,0,0.375,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.375,0,0,0,56.975,0,0,0,0,0,0,72,254,300.942,83.735,354.54,272.903,81,223,241.182,90.967,348.19,237.453,9.333,6,3.917,2.021,7,20,3.317,9.94,1.714,1.861,0.317,36,4,0.963,22,63.949,4.163,9.172,0.8,110,6.875,0.906,9.75,38,284,42,2.156,1753,3283,1550,5155,16.012,210,1084,12.563,6.158,3.25,4.835,0.541,0.326,0.187,0.096,2.175,4.544,23.578,36.329,42.667,2.667,10.799,7.837,0.001,0,0,0,8.167,5.913,2.347,0,0,0.001,0,29,1.875,2,0,0,0,0,0,0,6,4,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,3.17,2.585,-0.734,58.609,52.6,52.6,2.577,284.153,119.833,214.86,-3.58,-3.77,-3.81
CCOC(C)=O,88.12,6.294,7.537,14.189,7.955,16.08,0.538,1.014,0.568,1.149,14,6,13,5,1,6,2,0.154,1,0,0,8,4,0,2,0,0,0,0,0,0,0,0,2,0,57.1,28.6,0,14.3,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,94,117.471,25.867,123.3,101.859,18,66,75.091,21.654,97.38,71.016,4.333,3.083,1.583,0.917,1,5,2.236,2.485,1.385,1.513,0.634,14,1,1.142,3,14.07,2.366,3.508,1,20,3.333,0.667,2,8,16,6,1.459,116,264,73,272,5.699,31,32,5.636,2.852,5.016,2.679,0.503,0.202,0.078,0,1.877,2.822,7.449,5.045,17.667,2.944,3.918,2.268,0.062,0.086,-0.249,0.019,8.444,2.168,0.696,0.002,0.194,-0.425,0.001,14,1.459,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1,1,-0.614,22.161,26.3,26.3,0.586,124.02,54.205,92.7,-1.89,-1.88,-1.82
CCOC(C)C,88.17,4.898,8.876,17.629,10.023,20.701,0.493,0.979,0.557,1.15,18,6,17,5,0,5,2,0.118,0,0,0,12,5,0,1,0,0,0,0,0,0,0,0,1,0,66.7,27.8,0,5.6,0,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,20,52,63.736,23.543,68.8,54.823,18,38,42.545,20.326,55.37,40.988,4.333,4,1.583,1.306,1,5,2.236,2.485,1.385,1.513,0.634,13,1,1.432,3,14.07,2.366,3.508,1,20,3.333,0.667,2,8,16,6,1.459,116,168,73,117,5.699,31,32,5.961,3.163,5.299,3.142,0.503,0.202,0.078,0,0.935,1.542,3.208,4.619,12.333,2.056,4.338,2.701,0.125,0.063,-0.214,0.033,7.556,2.211,0.694,0.002,0.188,-0.42,0.001,14,1.459,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,-0.767,26.927,9.23,9.23,1.209,144.817,62.728,103.85,-2.42,-2.47,-2.44
CCOC(C)OCC,118.2,5.373,11.117,21.84,12.239,25.325,0.505,0.993,0.556,1.151,22,8,21,7,0,7,4,0.19,0,0,0,14,6,0,2,0,0,0,0,0,0,0,0,2,0,63.6,27.3,0,9.1,0,6,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,92,115.471,35.307,122.14,95.722,27,67,76.091,32.316,103.07,70.654,5.333,4.667,2.167,1.611,1,7,2.646,3.871,1.5,1.622,0.508,18,1,1.303,6,23.252,3.018,4.721,1,37,4.625,0.875,3.313,13,46,12,1.906,271,431,195,411,8.22,61,75,7.922,5.067,4.922,5.017,0.492,0.255,0.126,0.032,1.37,1.56,6.24,8.03,17.333,2.167,5.689,3.566,0.057,0.022,-0.079,0.006,7.667,2.945,0.961,0,0.063,-0.148,0,18,1.906,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,-0.71,33.204,18.46,18.46,1.112,177.973,76.317,129.94,-2.34,-2.38,-2.34
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COc1ccccc1,108.15,6.759,9.822,15.862,10.5,17.87,0.614,0.991,0.656,1.117,16,8,16,8,6,11,1,0.063,0,0,6,8,7,0,1,0,0,0,0,0,0,0,0,1,0,50,43.8,0,6.3,0,1,6,0,1,1,6,6,0,0.75,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.75,0,0,0,22.457,0,0,0,0,0,0,34,98,109.736,36.879,138.11,103.59,36,90,94.545,38.658,135.24,97.825,4.333,3.083,2,0.819,4,9,1.225,5.257,1.846,1.929,0.436,17,1,0.946,7,22.062,2.535,2.697,0.667,31,3.875,0.656,2,12,32,10,1.561,282,490,234,617,7.804,60,184,5.321,2.48,1.332,1.649,0.525,0.301,0.145,0.068,0.757,1.414,2.828,4.531,17.167,2.146,5.552,3.887,0.05,0.023,0.045,0.003,7.646,2.912,1.066,0,0.063,0.085,0,3,1.125,0,0,0,0,0,0,0,6,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2.807,2,-0.828,32.521,9.23,9.23,1.859,152.159,65.737,107.27,-2.97,-3.09,-3.09
COc1ccccc1Cl,142.59,8.912,10.65,16.185,11.358,17.814,0.666,1.012,0.71,1.113,16,9,16,9,6,12,1,0.063,0,0,6,7,7,0,1,0,0,0,1,0,0,0,1,2,1,43.8,43.8,0,6.3,6.3,1,6,0,1,1,6,6,0,0.667,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.667,0,0,0,26.324,0,0,0,0,0,0,40,154,143.939,58.398,210.12,165.627,44,125,122.408,59.349,192.62,135.387,5.167,3.143,2.194,0.807,5,11,1.414,5.663,1.742,1.876,0.42,19.333,2,1.002,10,26.405,2.625,4.014,0.667,35,3.889,0.593,2.79,14,46,12,1.53,369,763,303,1150,8.773,67,247,6.586,2.851,1.436,2.086,0.549,0.333,0.159,0.063,1.014,1.588,6.003,7.233,20.944,2.327,6.112,4.369,0.028,-0.014,-0.026,0.001,7.827,3.265,1.228,0,-0.036,-0.047,0,6,1.187,0,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,2.807,2,-0.742,37.326,9.23,9.23,2.461,172.492,74.07,122.48,-3.48,-3.66,-3.69
COc1ccccc1[N+]([O-])=O,153.15,8.508,11.746,18.735,11.653,20.372,0.653,1.041,0.647,1.132,18,11,18,11,8,16,2,0.111,2,0,6,7,7,1,3,0,0,0,0,0,0,0,0,4,0,38.9,38.9,5.6,16.7,0,1,6,0,1,1,6,6,0,0.545,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.545,0,0,0,34.705,0,0,0,0,0,0,50,202,240.852,59.055,281.3,221.632,56,177,196.91,65.031,270.98,192.749,6.5,3.533,2.639,0.888,6,14,2.236,6.762,1.692,1.849,0.385,25.5,3,0.826,14,36.156,2.997,5.814,0.667,47,4.273,0.661,4.479,19,91,17,1.495,617,1371,517,2306,10.86,89,407,7.856,3.235,1.609,2.31,0.557,0.337,0.179,0.081,2.473,3.306,15.755,16.489,32.833,2.985,7.082,5.07,0.006,-0.005,-0.008,0,8.485,3.99,1.583,0,-0.011,-0.014,0,14,1.273,0,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,3.17,2.585,-0.614,39.846,55.05,55.05,1.701,181.096,77.597,133.21,-2.84,-2.94,-2.93
CSCC[C@H](N)C(O)=O,149.24,7.462,11.272,20.251,12.369,22.913,0.564,1.013,0.618,1.146,20,9,19,8,1,9,4,0.211,1,0,0,11,5,1,2,0,1,0,0,0,0,0,1,4,0,55,25,5,10,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,34,140,144.058,55.056,181.72,154.421,34,93,95.329,48.454,142.12,103.6,6.167,3.45,2.278,0.953,2,9,3,4.277,1.459,1.608,0.484,20.5,2,1.518,8,27.882,3.197,5.865,1,44,4.889,0.815,4.148,16,60,16,1.891,370,828,272,1277,9.27,74,102,8.948,4.792,4.451,4.764,0.537,0.279,0.088,0.046,2.58,3.071,13.07,21.501,26.833,2.981,6.005,4.212,0.018,-0.016,0.046,0.003,8.481,3.298,1.23,0,-0.036,0.082,0,25,1.837,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,1,1,1,1.936,37.907,63.32,88.62,-2.055,191.163,81.722,139.51,0.36,0.63,0.83
CSc1ccccc1,124.22,7.764,10.294,15.611,11.693,17.581,0.643,0.976,0.731,1.099,16,8,16,8,6,11,1,0.063,0,0,6,8,7,0,0,0,1,0,0,0,0,0,1,1,0,50,43.8,0,0,0,1,6,0,1,1,6,6,0,0.75,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.75,0,0,0,22.457,0,0,0,0,0,0,34,98,80.86,52.942,138.11,103.59,36,90,81.714,49.362,135.24,97.825,4.333,3.083,2,0.819,4,9,1.225,5.257,1.846,1.929,0.436,16,1,1.405,7,22.062,2.535,2.697,0.667,31,3.875,0.656,2,12,32,10,1.561,282,490,234,617,7.804,60,184,5.704,2.776,1.549,1.979,0.525,0.301,0.145,0.068,0.34,0.102,0.81,4.86,15.5,1.938,5.756,4.19,0.069,0.021,0.042,0.005,7.438,2.935,1.084,0,0.063,0.084,0,3,1.125,0,0,0,0,0,0,0,6,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.807,2,-0.828,38.965,0,25.3,2.876,169.568,72.872,116.99,-3.83,-4.05,-4.11
CSc1nnc(c(=O)n1N)C(C)(C)C,214.33,7.655,16.622,28.229,17.932,32.199,0.594,1.008,0.64,1.15,28,14,28,14,3,17,2,0.071,3,0,0,14,8,4,1,0,1,0,0,0,0,0,1,6,0,50,28.6,14.3,3.6,0,5,3,0,1,1,6,6,0,0.429,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,46.629,0,0,0,0,0,0,70,224,230.844,99.207,322.52,244.54,81,218,224.817,107.601,343.98,240.282,9.083,6.267,3.083,1.432,10,21,3,7.86,1.541,1.753,0.357,31,6,1.156,22,51.57,3.477,9.652,0.75,76,5.429,1.061,7.143,30,148,28,1.95,1129,2118,952,3045,13.688,144,718,11.374,3.81,2.227,3.096,0.607,0.353,0.165,0.073,1.947,4.717,16.121,31.659,35.083,2.506,9.525,7.254,0.003,0.001,0.001,0,8.006,5.143,2.077,0,0.002,0.002,0,41,1.197,3,0,0,1,0,0,0,0,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,5,1,2,2,0.686,58.145,73.8,99.1,1.599,269.037,113.638,197.98,-2.75,-2.84,-2.83
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C[C@H]1CCCCC1=O,112.19,5.61,10.876,19.629,12.023,22.701,0.544,0.981,0.601,1.135,20,8,20,8,1,9,0,0,1,0,0,12,7,0,1,0,0,0,0,0,0,0,0,1,0,60,35,0,5,0,6,1,0,1,1,6,6,0,0.75,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,22.133,0,0,0,0,0,0,36,78,89.736,38.104,106.88,84.881,39,65,68.636,40.993,96.83,69.08,4.667,3.75,1.861,1.5,5,10,1,4.97,1.714,1.861,0.449,17,2,1.249,8,21.574,2.33,3.484,0.333,28,3.5,0.5,2,12,24,6,1,267,395,214,421,7.576,54,182,5.806,2.297,1.321,1.667,0.567,0.319,0.127,0.057,1.198,3.794,7.647,10.667,18,2.25,5.992,4.916,0.077,0.02,0.039,0.007,7.75,2.993,1.197,0,0.062,0.082,0,5,0.875,1,4,1,0,4,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,-0.828,32.822,17.07,17.07,1.403,166.445,71.592,123.45,-2.58,-2.65,-2.63
C[C@H]1CC[C@@H](CC1=O)C(C)=C,152.26,5.639,14.929,26.396,16.546,30.531,0.553,0.978,0.613,1.131,27,11,27,11,2,13,1,0.037,2,0,0,16,10,0,1,0,0,0,0,0,0,0,0,1,0,59.3,37,0,3.7,0,7,3,0,1,1,6,6,0,0.545,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,34.381,0,0,0,0,0,0,52,104,115.736,54.104,145.46,113.833,58,93,96.636,59.993,140.31,100.789,6.833,5.333,2.472,1.792,7,15,2.121,6.474,1.61,1.801,0.393,23,4,1.17,14,36.316,3.081,6.683,1,52,4.727,0.843,4.81,21,73,14,1.868,625,904,521,1043,10.871,99,399,8.512,3.209,1.921,2.483,0.591,0.332,0.135,0.078,1.246,4.268,10.401,20.345,24.5,2.227,8.1,6.662,0.026,-0.004,-0.007,0.001,7.727,4.101,1.649,0,-0.011,-0.014,0,18,1.16,2,3,2,0,3,2,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1.585,1.585,-0.877,46.298,17.07,17.07,2.25,229.518,97.442,172.71,-3.3,-3.46,-3.48
C[C@H]1CC[C@H](O)CC1,114.21,5.191,11.402,21.513,12.784,25.116,0.518,0.978,0.581,1.142,22,8,22,8,0,8,0,0,0,0,0,14,7,0,1,0,0,0,0,0,0,0,0,1,0,63.6,31.8,0,4.5,0,7,0,0,1,1,6,6,0,0.75,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,22.133,0,0,0,0,0,0,36,60,68.15,38.104,82.24,64.899,38,50,52.273,39.661,74.72,53.217,4.667,3.867,1.833,1.567,5,10,1,4.97,1.714,1.861,0.449,17,2,1.301,7,21.826,2.449,3.627,0.667,30,3.75,0.75,2.25,14,12,6,1.5,274,366,222,382,7.663,58,182,6.087,2.493,1.777,1.897,0.567,0.288,0.122,0.08,1.314,3.027,6.566,10.073,16.667,2.083,6.113,5.128,0.092,0.018,0.037,0.008,7.583,2.998,1.195,0,0.062,0.082,0,5,0.875,1,5,1,0,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,-0.158,33.823,20.23,20.23,1.548,173.588,74.52,126.09,-2.71,-2.79,-2.78
C[C@H]1C[C@H](C)C(=O)[C@@H](C1)[C@H](O)CC1CC(=O)NC(=O)C1,281.39,6.544,24.675,43.131,26.199,48.903,0.574,1.003,0.609,1.137,43,20,44,21,3,24,3,0.068,3,0,0,23,15,1,4,0,0,0,0,0,0,0,0,5,0,53.5,34.9,2.3,9.3,0,12,3,0,2,2,12,12,0,0.6,0,1,2,1,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,137.31,0,0,0,0,0,0,102,264,309.689,112.69,363.48,288.402,117,222,237.435,126.306,340.68,236.631,11.667,7.867,4.333,2.844,14,30,2.739,12.948,1.714,1.911,0.278,44.5,8,1.058,30,87.938,4.933,12.989,0.8,150,7.5,1.15,12.3,59,470,46,2.228,3435,5786,3321,9146,19.67,306,3261,15.339,6.152,3.751,4.718,0.595,0.334,0.18,0.09,2.073,5.176,36.548,70.093,52.667,2.633,14.325,12.45,0.001,0,0,0,8.133,7.575,3.382,0,0,0,0,37,0.737,2,6,4,0,4,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,5,0,2,2,0.361,73.089,83.47,83.47,1.017,367.193,153.866,281.58,-2.25,-2.29,-2.25
C[C@H]1C[C@H]2[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)C[C@H](O)[C@@H]2[C@@]2(C)C=CC(=O)C=C12,374.52,6.571,33.476,56.891,35.694,64.275,0.587,0.998,0.626,1.128,57,27,60,30,4,34,2,0.033,4,0,0,30,22,0,5,0,0,0,0,0,0,0,0,5,0,52.6,38.6,0,8.8,0,16,6,0,4,10,23,17,3,0.63,0.353,1.353,1,0.25,0,0,1,3,0,0,1,2,0,0,0,0,0,0,39.224,130.963,0,0,64.957,145.587,0,0,160,338,385.92,170.519,484.79,366.533,206,324,338.091,216.852,517.5,344.247,15.417,10.6,5.632,3.64,29,50,4.062,18.493,1.751,1.984,0.233,59,14,1.008,62,127.582,5.012,17.799,1,239,8.852,1.361,19.007,83,865,86,2.68,6720,10796,6781,17511,24.554,513,29927,19.049,5.857,2.284,4.132,0.625,0.405,0.219,0.118,2.822,5.415,48.948,89.177,66.917,2.478,19.643,18.534,0,0,0,0,7.978,10.322,4.989,0,0,0,0,67,1.048,4,5,5,2,5,5,2,0,0,0,5,0,3,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,5,1,2.322,2.322,0.872,103.341,94.83,94.83,1.747,480.98,200.5,373.11,-2.87,-2.98,-2.98
C\C(O)=C\C(C)=O,100.13,6.675,8.537,15.189,8.955,17.08,0.569,1.013,0.597,1.139,15,7,14,6,2,8,1,0.071,2,0,0,8,5,0,2,0,0,0,0,0,0,0,0,2,0,53.3,33.3,0,13.3,0,2,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,26,104,123.885,30.207,137.49,116.29,24,76,82.667,26.658,109.94,84.027,5.167,3.2,1.667,0.758,2,7,2.646,2.89,1.355,1.511,0.588,16,2,1.003,4,18.189,2.526,4.586,1,24,3.429,0.653,2.612,10,26,6,1.379,174,402,114,532,6.786,38,48,6.377,2.533,5.377,2.307,0.548,0.19,0.095,0,1.792,3.018,10.762,11.404,22.333,3.19,4.457,2.8,0.032,-0.053,0.147,0.009,8.69,2.525,0.88,0.001,-0.114,0.251,0,21,1.379,2,0,0,0,0,0,0,0,0,0,3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,1,1.585,1.585,0.046,28.427,37.3,37.3,0.076,140.282,60.87,107.36,-1.45,-1.39,-1.31
Cc1c(N)c(=O)n(-c2ccccc2)n1C,203.27,7.26,17.413,28.051,18.279,31.78,0.622,1.002,0.653,1.135,28,15,29,16,8,21,1,0.034,2,0,6,13,11,3,1,0,0,0,0,0,0,0,0,4,0,46.4,39.3,10.7,3.6,0,2,9,0,2,2,11,11,0,0.733,0,1,2,1,0,0,1,1,0,0,0,0,0,0,1,0.375,0,0,38.753,44.591,0,0,0,0,0,0,78,206,226.338,86.737,305.95,221.733,94,222,234.704,104.457,346.97,237.019,8.5,5.567,3.333,1.501,12,23,1.732,10.057,1.765,1.955,0.315,32.5,6,0.885,24,56.852,3.583,8.202,0.75,85,5.667,0.8,7.404,31,211,30,1.889,1459,2477,1367,3712,14.684,174,1535,10.051,3.587,1.487,2.404,0.593,0.376,0.198,0.098,1.832,4.828,13.029,21.101,35.667,2.378,10.34,8.166,0.003,0,0,0,7.878,5.51,2.292,0,-0.001,0.001,0,17,0.769,1,0,0,0,0,0,0,6,5,1,3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,1,3.17,2.585,0.496,60.439,52.95,52.95,1.766,263.189,111.242,191.83,-2.89,-3,-3
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Cc1cc(=O)c2ccccc2[nH]1,159.2,7.581,13.843,20.964,14.506,23.369,0.659,0.998,0.691,1.113,21,12,22,13,8,18,0,0,2,0,6,9,10,1,1,0,0,0,0,0,0,0,0,2,0,42.9,47.6,4.8,4.8,0,1,9,0,2,3,12,10,1,0.833,0.2,1.2,1,0.5,0,0,0,2,0,0,0,1,0,0,1,0.462,0,0,0,45.609,0,0,0,39.255,0,0,62,162,176.068,66.158,236.85,174.226,72,167,172.89,75.992,256.92,177.712,6.333,4.083,2.639,1.208,10,18,1.414,8.553,1.895,2.04,0.342,25.5,4,0.89,17,40.584,2.992,4.959,1,56,4.667,0.722,4.111,23,82,16,1.784,814,1395,763,2080,11.697,117,1151,7.257,2.575,1.204,1.557,0.58,0.338,0.192,0.1,1.582,4.38,10.02,13.345,28.167,2.347,8.351,6.711,0.011,0.002,-0.002,0,7.847,4.413,1.851,0,0.006,-0.004,0,5,0.73,1,0,0,0,0,0,0,6,4,2,3,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,2,0,3.17,2.585,-0.244,50.912,32.86,32.86,1.756,206.628,88.061,152.53,-2.88,-2.99,-2.99
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Cc1ccc(O)c(C)c1,122.18,6.431,11.349,18.745,12.261,21.285,0.597,0.987,0.645,1.12,19,9,19,9,6,12,0,0,0,0,6,10,8,0,1,0,0,0,0,0,0,0,0,1,0,52.6,42.1,0,5.3,0,2,6,0,1,1,6,6,0,0.667,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.667,0,0,0,26,0,0,0,0,0,0,42,102,110.15,44.104,147.07,111.186,46,101,104.03,47.993,152.76,109.698,5.5,3.95,2.028,1.057,6,12,1.225,5.375,1.636,1.817,0.431,19,3,0.987,10,26.215,2.56,4.806,0.667,35,3.889,0.593,2.889,15,33,9,1.53,361,607,291,738,8.654,67,243,6.304,2.195,1.299,1.538,0.585,0.322,0.135,0.071,1.291,3.044,6.1,9.185,21,2.333,6.268,4.703,0.033,-0.013,-0.024,0.002,7.833,3.295,1.276,0,-0.036,-0.047,0,10,0.881,2,0,0,0,0,0,0,6,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,2.807,2,-0.213,37.835,20.23,20.23,2.193,175.565,75.33,124.57,-3.25,-3.4,-3.42
Cc1ccc(O)cc1,108.15,6.759,9.822,15.862,10.5,17.87,0.614,0.991,0.656,1.117,16,8,16,8,6,11,0,0,0,0,6,8,7,0,1,0,0,0,0,0,0,0,0,1,0,50,43.8,0,6.3,0,1,6,0,1,1,6,6,0,0.75,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.75,0,0,0,22.133,0,0,0,0,0,0,36,94,102.15,38.104,133.98,102.492,38,90,93.03,39.661,134.02,97.181,4.667,3.033,1.833,0.856,5,10,1,4.97,1.714,1.861,0.449,17,2,0.954,7,21.826,2.449,3.627,0.667,30,3.75,0.75,2.25,14,12,6,1.5,274,490,222,625,7.663,58,182,5.321,1.969,1.332,1.31,0.567,0.288,0.122,0.08,1.337,2.757,5.513,6.657,19.333,2.417,5.493,4.055,0.042,0.025,0.044,0.004,7.917,2.915,1.121,0,0.064,0.084,0,5,0.875,1,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,2.807,2,-0.158,32.793,20.23,20.23,1.859,152.159,65.737,107.27,-2.97,-3.09,-3.09
Cc1ccc(O)cc1C,122.18,6.431,11.349,18.745,12.261,21.285,0.597,0.987,0.645,1.12,19,9,19,9,6,12,0,0,0,0,6,10,8,0,1,0,0,0,0,0,0,0,0,1,0,52.6,42.1,0,5.3,0,2,6,0,1,1,6,6,0,0.667,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.667,0,0,0,26,0,0,0,0,0,0,42,102,110.15,44.104,146.99,111.089,46,101,104.03,47.661,151.96,109.505,5.5,3.95,2.028,1.057,6,12,1.225,5.375,1.636,1.817,0.431,19,3,0.987,10,26.215,2.56,4.806,0.667,35,3.889,0.593,2.889,15,33,9,1.53,361,611,291,746,8.654,67,243,6.304,2.195,1.299,1.538,0.585,0.322,0.135,0.071,1.321,2.938,5.92,8.869,21,2.333,6.268,4.703,0.033,-0.013,-0.024,0.002,7.833,3.292,1.272,0,-0.036,-0.047,0,10,0.881,2,0,0,0,0,0,0,6,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,2.807,2,-0.213,37.835,20.23,20.23,2.193,175.565,75.33,124.57,-3.25,-3.4,-3.42
Cc1ccc(cc1)S(N)(=O)=O,171.24,8.562,12.745,20.367,13.608,22.498,0.637,1.018,0.68,1.125,20,11,20,11,8,16,1,0.05,2,0,6,9,7,1,2,0,1,0,0,0,0,0,1,4,0,45,35,5,10,0,1,6,0,1,1,6,6,0,0.545,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.545,0,0,0,34.705,0,0,0,0,0,0,54,186,193.644,92.541,268.34,210.005,59,184,161.328,102.943,281.02,201.419,6.917,3.667,2.333,0.958,8,16,2.646,6.356,1.59,1.782,0.397,24.5,4,1.266,13,36.32,3.098,6.581,1,52,4.727,1.025,4.512,20,84,18,1.936,628,1330,525,2054,10.89,99,383,8.241,2.644,2.034,1.981,0.607,0.3,0.118,0.066,4.436,3.722,16.646,18.789,32.25,2.932,7.385,5.859,0.008,-0.005,-0.008,0,8.432,4.199,1.908,0,-0.011,-0.014,0,18,1.16,1,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,3.17,2.585,0.748,44.441,60.16,68.54,0.778,205.648,87.659,145.57,-2.05,-2.06,-2.01
Cc1ccc(cc1)[N+]([O-])=O,137.15,8.068,11.031,17.407,11.199,19.163,0.649,1.024,0.659,1.127,17,10,17,10,8,15,1,0.059,2,0,6,7,7,1,2,0,0,0,0,0,0,0,0,3,0,41.2,41.2,5.9,11.8,0,1,6,0,1,1,6,6,0,0.6,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.6,0,0,0,30.514,0,0,0,0,0,0,46,166,193.116,52.177,232.88,184.292,50,150,165.365,55.819,225.94,163.018,6,3.367,2.278,0.922,6,13,2,6.068,1.667,1.835,0.406,22.5,3,0.873,11,31.601,2.996,5.448,1,46,4.6,1,4,18,60,14,1.971,502,1072,420,1669,9.95,88,314,6.906,2.585,1.633,1.785,0.577,0.307,0.129,0.072,2.403,3.118,12.471,13.407,29.333,2.933,6.548,4.821,0.011,0.009,0.015,0.001,8.433,3.629,1.445,0,0.02,0.026,0,11,1.185,1,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3.17,2.585,-0.672,38.424,45.82,45.82,2.241,171.346,73.601,124.42,-3.29,-3.45,-3.47
Cc1ccc(cc1[N+]([O-])=O)[N+]([O-])=O,182.15,9.587,12.956,20.28,12.352,21.665,0.682,1.067,0.65,1.14,19,13,19,13,10,20,2,0.105,4,0,6,6,7,2,4,0,0,0,0,0,0,0,0,6,0,31.6,36.8,10.5,21.1,0,1,6,0,1,1,6,6,0,0.462,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.462,0,0,0,42.762,0,0,0,0,0,0,62,270,324.232,74.353,375.99,302.278,70,237,267.73,81.805,360.72,257.826,8.167,3.817,2.917,0.99,8,18,2.739,7.573,1.592,1.791,0.363,31,5,0.788,18,46.669,3.419,8.545,1,65,5,0.769,6.521,27,129,20,1.826,961,2371,815,4642,12.857,123,611,9.452,3.393,1.933,2.467,0.592,0.333,0.153,0.081,2.66,3.38,26.598,32.909,45,3.462,8.078,6.003,0.001,-0.002,-0.002,0,8.962,4.735,2.003,0,-0.003,-0.004,0,30,1.23,1,0,0,0,0,0,0,6,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,4,0,3.459,3,-0.523,45.749,91.64,91.64,2.239,200.282,85.46,150.36,-3.29,-3.45,-3.47
Cc1cccc(C)c1O,122.18,6.431,11.349,18.745,12.261,21.285,0.597,0.987,0.645,1.12,19,9,19,9,6,12,0,0,0,0,6,10,8,0,1,0,0,0,0,0,0,0,0,1,0,52.6,42.1,0,5.3,0,2,6,0,1,1,6,6,0,0.667,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.667,0,0,0,26,0,0,0,0,0,0,42,102,110.15,44.104,147.59,110.936,47,102,105.03,49.326,155.1,110.32,5.5,3.95,2.056,1.064,6,12,1.225,5.375,1.636,1.817,0.431,19,3,0.989,11,26.007,2.472,4.699,0.333,33,3.667,0.444,2.469,14,38,8,0.918,354,592,283,714,8.582,63,243,6.304,2.195,1.11,1.538,0.586,0.345,0.137,0.054,1.252,3.206,6.413,9.675,21,2.333,6.268,4.707,0.033,-0.013,-0.024,0.002,7.833,3.298,1.281,0,-0.036,-0.047,0,10,0.881,2,0,0,0,0,0,0,6,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,2.807,2,-0.213,37.835,20.23,20.23,2.193,175.565,75.33,124.57,-3.25,-3.4,-3.42
Cc1cccc(O)c1,108.15,6.759,9.822,15.862,10.5,17.87,0.614,0.991,0.656,1.117,16,8,16,8,6,11,0,0,0,0,6,8,7,0,1,0,0,0,0,0,0,0,0,1,0,50,43.8,0,6.3,0,1,6,0,1,1,6,6,0,0.75,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.75,0,0,0,22.133,0,0,0,0,0,0,36,94,102.15,38.104,134,102.557,38,90,93.03,39.661,134.26,97.316,4.667,3.033,1.833,0.856,5,10,1,4.97,1.714,1.861,0.449,17,2,0.954,7,21.708,2.383,3.565,0.333,28,3.5,0.5,1.875,13,18,6,1,270,482,218,613,7.614,54,182,5.321,1.969,1.332,1.31,0.563,0.284,0.139,0.06,1.329,2.813,5.626,6.729,19.333,2.417,5.493,4.055,0.042,0.025,0.044,0.004,7.917,2.916,1.122,0,0.064,0.084,0,5,0.875,1,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,2.807,2,-0.158,32.793,20.23,20.23,1.859,152.159,65.737,107.27,-2.97,-3.09,-3.09
Cc1cccc(O)c1C,122.18,6.431,11.349,18.745,12.261,21.285,0.597,0.987,0.645,1.12,19,9,19,9,6,12,0,0,0,0,6,10,8,0,1,0,0,0,0,0,0,0,0,1,0,52.6,42.1,0,5.3,0,2,6,0,1,1,6,6,0,0.667,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.667,0,0,0,26,0,0,0,0,0,0,42,102,110.15,44.104,147.51,110.805,47,102,105.03,48.993,154.3,110.047,5.5,3.95,2.056,1.064,6,12,1.225,5.375,1.636,1.817,0.431,19,3,0.989,11,26.007,2.472,4.699,0.333,33,3.667,0.444,2.469,14,38,8,0.918,354,596,283,722,8.582,63,243,6.304,2.195,1.11,1.538,0.586,0.345,0.137,0.054,1.282,3.1,6.2,9.367,21,2.333,6.268,4.707,0.033,-0.013,-0.024,0.002,7.833,3.296,1.277,0,-0.036,-0.047,0,10,0.881,2,0,0,0,0,0,0,6,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,2.807,2,-0.213,37.835,20.23,20.23,2.193,175.565,75.33,124.57,-3.25,-3.4,-3.42
Cc1cccc(c1)[N+]([O-])=O,137.15,8.068,11.031,17.407,11.199,19.163,0.649,1.024,0.659,1.127,17,10,17,10,8,15,1,0.059,2,0,6,7,7,1,2,0,0,0,0,0,0,0,0,3,0,41.2,41.2,5.9,11.8,0,1,6,0,1,1,6,6,0,0.6,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.6,0,0,0,30.514,0,0,0,0,0,0,46,166,193.116,52.177,232.9,184.357,50,150,165.365,55.819,226.18,163.153,6,3.367,2.278,0.922,6,13,2,6.068,1.667,1.835,0.406,22.5,3,0.873,11,31.367,2.879,5.36,0.667,42,4.2,0.64,3.68,17,64,12,1.522,490,1048,408,1633,9.861,80,314,6.906,2.585,1.633,1.785,0.574,0.307,0.143,0.078,2.396,3.159,12.635,13.552,29.333,2.933,6.548,4.821,0.011,0.009,0.015,0.001,8.433,3.631,1.447,0,0.02,0.026,0,11,1.185,1,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3.17,2.585,-0.672,38.424,45.82,45.82,2.241,171.346,73.601,124.42,-3.29,-3.45,-3.47
Cc1cccc2sc3nncn3c12,189.26,9.463,14.305,20.149,15.188,22.245,0.715,1.007,0.759,1.112,20,13,22,15,14,22,0,0,0,0,14,7,9,3,0,0,1,0,0,0,0,0,1,4,0,35,45,15,0,0,1,8,0,3,6,16,12,2,0.923,0.333,1.333,1,0.333,0,0,2,1,0,1,1,0,0,1,1,0.933,0,0,32.285,21.064,0,26.302,30.16,0,0,41.647,74,212,205.796,106.703,320.78,225.076,91,241,237.726,122.073,379.73,256.799,6.167,4.1,2.778,1.171,14,22,1.581,10.345,2.108,2.216,0.311,27.5,5,0.971,19,45.181,3.015,3.667,1,60,4.615,0.722,4.864,24,114,17,1.76,1038,1846,1046,2956,12.548,134,2637,7.302,2.438,0.9,1.369,0.59,0.365,0.219,0.107,0.704,1.029,4.672,9.54,26.5,2.038,9.234,7.772,0.011,-0.001,-0.001,0,7.538,4.758,2.042,0,-0.003,-0.001,0,2,0.569,1,0,0,0,0,0,0,8,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,0,0,0,0,2,0,3.907,3,-0.673,54.894,30.19,58.43,2.393,215.748,91.798,132.79,-3.42,-3.59,-3.62
Cc1ccccc1N,107.17,6.304,10.129,16.636,11.051,19.159,0.596,0.979,0.65,1.127,17,8,17,8,6,11,0,0,0,0,6,9,7,1,0,0,0,0,0,0,0,0,0,1,0,52.9,41.2,5.9,0,0,1,6,0,1,1,6,6,0,0.75,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.75,0,0,0,22.133,0,0,0,0,0,0,36,78,79.312,37.027,114.86,84.47,39,83,83.845,39.999,123.58,89.471,4.667,3.167,1.861,0.896,5,10,1,4.97,1.714,1.861,0.449,16.5,2,0.981,8,21.574,2.33,3.484,0.333,28,3.5,0.5,2,12,24,6,1,267,431,214,499,7.576,54,182,5.321,1.969,1.083,1.31,0.567,0.319,0.127,0.057,0.799,1.52,3.04,5.825,17.333,2.167,5.585,4.13,0.052,0.023,0.043,0.004,7.667,2.916,1.105,0,0.063,0.084,0,5,0.875,1,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2.807,2,0.728,35.8,26.02,26.02,1.859,158.987,68.536,109.48,-2.97,-3.09,-3.09
Cc1ccccc1O,108.15,6.759,9.822,15.862,10.5,17.87,0.614,0.991,0.656,1.117,16,8,16,8,6,11,0,0,0,0,6,8,7,0,1,0,0,0,0,0,0,0,0,1,0,50,43.8,0,6.3,0,1,6,0,1,1,6,6,0,0.75,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.75,0,0,0,22.133,0,0,0,0,0,0,36,94,102.15,38.104,134.5,102.265,39,91,94.03,40.993,136.36,97.844,4.667,3.033,1.861,0.863,5,10,1,4.97,1.714,1.861,0.449,17,2,0.957,8,21.574,2.33,3.484,0.333,28,3.5,0.5,2,12,24,6,1,267,475,214,601,7.576,54,182,5.321,1.969,1.083,1.31,0.567,0.319,0.127,0.057,1.299,2.919,5.839,7.081,19.333,2.417,5.493,4.059,0.042,0.025,0.044,0.004,7.917,2.918,1.126,0,0.063,0.084,0,5,0.875,1,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,2.807,2,-0.158,32.793,20.23,20.23,1.859,152.159,65.737,107.27,-2.97,-3.09,-3.09
Cc1ccccc1S(N)(=O)=O,171.24,8.562,12.745,20.367,13.608,22.498,0.637,1.018,0.68,1.125,20,11,20,11,8,16,1,0.05,2,0,6,9,7,1,2,0,1,0,0,0,0,0,1,4,0,45,35,5,10,0,1,6,0,1,1,6,6,0,0.545,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.545,0,0,0,34.705,0,0,0,0,0,0,54,186,193.644,92.541,268.88,209.803,60,185,162.328,105.613,283.72,202.139,6.917,3.667,2.361,0.965,8,16,2.646,6.356,1.59,1.782,0.397,24.5,4,1.267,14,35.744,2.867,6.353,0.667,45,4.091,0.661,3.983,18,90,13,1.573,597,1271,493,1966,10.709,85,383,8.241,2.644,1.79,1.981,0.602,0.317,0.153,0.059,4.45,3.831,17.186,19.556,32.25,2.932,7.385,5.864,0.008,-0.005,-0.008,0,8.432,4.207,1.918,0,-0.011,-0.014,0,18,1.16,1,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,3.17,2.585,0.748,44.441,60.16,68.54,0.778,205.648,87.659,145.57,-2.05,-2.06,-2.01
Cc1ccccc1[N+]([O-])=O,137.15,8.068,11.031,17.407,11.199,19.163,0.649,1.024,0.659,1.127,17,10,17,10,8,15,1,0.059,2,0,6,7,7,1,2,0,0,0,0,0,0,0,0,3,0,41.2,41.2,5.9,11.8,0,1,6,0,1,1,6,6,0,0.6,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.6,0,0,0,30.514,0,0,0,0,0,0,46,166,193.116,52.177,233.4,184.065,51,151,166.365,56.986,228.4,163.677,6,3.367,2.306,0.929,6,13,2,6.068,1.667,1.835,0.406,22.5,3,0.875,12,31.104,2.781,5.248,0.667,40,4,0.6,3.6,16,68,12,1.571,479,1025,396,1597,9.788,76,314,6.906,2.585,1.405,1.785,0.573,0.327,0.16,0.062,2.38,3.227,12.909,14.071,29.333,2.933,6.548,4.825,0.011,0.009,0.015,0.001,8.433,3.634,1.452,0,0.02,0.026,0,11,1.185,1,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,3.17,2.585,-0.672,38.424,45.82,45.82,2.241,171.346,73.601,124.42,-3.29,-3.45,-3.47
Cc1ccsc1,98.18,8.182,7.768,11.727,8.932,13.166,0.647,0.977,0.744,1.097,12,6,12,6,5,8.5,0,0,0,0,5,6,5,0,0,0,1,0,0,0,0,0,1,1,0,50,41.7,0,0,0,1,4,0,1,1,5,5,0,0.833,0,1,1,1,0,0,1,0,0,0,0,0,0,0,0,0.833,0,0,12.467,0,0,0,0,0,0,0,26,80,62.86,44.942,112.51,85.465,27,73,63.057,42.032,109.34,80.129,3.333,2.417,1.417,0.639,4,7,0.707,3.871,1.8,1.906,0.508,12,1,1.412,2,12.897,1.862,1.893,0.5,15,2.5,0.5,1,7,10,4,1,127,241,95,256,5.236,29,79,4.003,1.52,0.891,1.014,0.544,0.277,0.126,0.023,0.306,0.125,0.799,2.803,11.5,1.917,4.342,3.188,0.134,0.061,0.125,0.019,7.417,2.204,0.817,0.002,0.188,0.252,0,2,0.862,1,0,0,0,0,0,0,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2.585,1.807,-0.767,30.056,0,28.24,1.582,129.9,56.615,85.03,-2.73,-2.82,-2.81
ClC(Cl)(Cl)C#N,144.38,24.063,6.031,6.957,6.341,6.746,1.005,1.159,1.057,1.124,6,6,5,5,1,7,0,0,0,1,0,0,2,1,0,0,0,0,3,0,0,0,3,4,3,0,33.3,16.7,0,50,1,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,24,204,142.255,105.817,259.7,228.196,22,120,99.997,53.083,202.61,131.902,4.75,1.129,1.375,0.22,3,7,2.646,2.079,1.263,1.414,0.693,13.5,2,1.305,3,13.264,2,3.677,0.5,16,2.667,0.444,1.556,6,20,6,0.918,104,446,57,937,5.308,24,28,6.351,1.874,5.649,1.984,0.592,0.2,0,0,2.986,1.757,8.171,6.909,22.083,3.681,3.415,2.147,0.027,0.112,-0.266,0.014,9.181,2.102,0.781,0.002,0.201,-0.416,0.001,20,0.918,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1.585,-0.307,27.138,23.79,23.79,1.064,128.14,55.893,94.51,-2.29,-2.33,-2.29
ClC(Cl)C(=O)N(CC=C)CC=C,208.1,9.048,14.552,23.378,15.744,26.087,0.633,1.016,0.685,1.134,23,12,22,11,3,14,4,0.182,3,0,0,11,8,1,1,0,0,0,2,0,0,0,2,4,2,47.8,34.8,4.3,4.3,8.7,3,5,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,48,218,189.787,91.286,282.76,237.951,51,142,137.747,77.62,229.04,155.049,8,3.902,3.056,1.137,3,13,3.606,6.068,1.5,1.658,0.406,26.167,3,1.17,14,42.428,3.54,8.223,1,59,4.917,0.778,6.5,23,146,24,1.855,763,1760,591,2924,12.213,101,211,11.688,6.232,4.352,6.07,0.534,0.311,0.155,0.075,2.343,4.189,15.575,34.79,33.222,2.769,7.914,5.491,0.005,0.003,-0.008,0,8.269,4.378,1.636,0,0.006,-0.014,0,44,1.825,1,0,0,0,0,0,0,0,0,0,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,2,-0.646,52.542,20.31,20.31,2.07,250.847,106.183,189.25,-3.15,-3.29,-3.3
ClCCOCCCl,143.02,9.535,9.004,15.393,9.977,17.173,0.6,1.026,0.665,1.145,15,7,14,6,0,6,2,0.143,0,0,0,8,4,0,1,0,0,0,2,0,0,0,2,3,2,53.3,26.7,0,6.7,13.3,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,22,150,118.142,48.111,177.14,158.31,20,60,56.499,35.665,93.84,65.499,4.5,2.452,2,0.81,0,5,2.236,3.466,1.556,1.641,0.537,15.667,0,1.59,4,19.249,3.055,3.627,1,33,4.714,0.898,2.857,12,28,9,1.95,202,542,146,1010,7.297,54,56,7.532,6.532,6.532,7.029,0.452,0.219,0.097,0.043,0.948,1.368,7.368,7.297,17.722,2.532,4.787,3.012,0.056,-0.045,0.139,0.012,8.032,2.542,0.828,0.001,-0.112,0.254,0,13,1.95,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,-0.535,31.699,9.23,9.23,1.587,162.076,69.802,116.97,-2.74,-2.83,-2.82
ClCCS(=O)(=O)CCCl,191.09,11.241,10.906,17.796,12.08,19.303,0.642,1.047,0.711,1.135,17,9,16,8,2,10,2,0.125,2,0,0,8,4,0,2,0,1,0,2,0,0,0,3,5,2,47.1,23.5,0,11.8,11.8,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,222,184.738,96.192,281.06,245.121,36,132,106.245,96.061,200.88,144.781,6.25,2.786,2.25,0.865,3,10,3.162,4.159,1.44,1.587,0.49,20.667,2,2.001,8,27.311,2.972,5.727,1,41,4.556,0.84,3.704,14,66,15,1.837,348,1030,248,2066,9.082,68,96,9.532,4.364,5.001,4.622,0.537,0.267,0.132,0.025,3.862,3.662,19,27.812,29.139,3.238,6.053,4.634,0.016,-0.016,0.045,0.003,8.738,3.426,1.458,0,-0.035,0.08,0,25,1.837,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,1.585,1.585,-0.424,38.722,34.14,42.52,1.266,198.987,84.929,144.27,-2.47,-2.52,-2.5
ClCCS(=O)CCCl,175.09,10.943,10.191,16.469,11.625,18.093,0.637,1.029,0.727,1.131,16,8,15,7,1,8,2,0.133,1,0,0,8,4,0,1,0,1,0,2,0,0,0,3,4,2,50,25,0,6.3,12.5,4,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,28,186,137.003,78.408,228.74,201.677,27,96,76.239,70.269,143.4,105.19,5.333,2.619,2.167,0.837,1,7,2.646,3.871,1.5,1.622,0.508,17.667,1,2.072,6,23.252,3.018,4.721,1,37,4.625,0.875,3.313,13,46,12,1.906,271,774,195,1502,8.22,61,75,8.727,5.857,5.727,6.389,0.492,0.255,0.126,0.032,2.006,3.585,11.91,18.457,22.444,2.806,5.535,3.958,0.036,0.026,-0.076,0.008,8.306,2.95,1.071,0,0.064,-0.144,0,18,1.906,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,-0.473,39.245,17.07,36.28,1.442,189.236,80.933,135.48,-2.62,-2.69,-2.67
Cn1c(=O)on(-c2ccc(Cl)c(Cl)c2)c1=O,261.07,11.867,16.423,23.484,16.375,24.758,0.746,1.067,0.744,1.125,22,16,23,17,8,22,1,0.043,2,0,6,6,9,2,3,0,0,0,2,0,0,0,2,7,2,27.3,40.9,9.1,13.6,9.1,1,8,0,2,2,11,11,0,0.688,0,1,2,1,0,0,1,1,0,0,0,0,0,0,1,0.353,0,0,42.537,49.43,0,0,0,0,0,0,84,364,362.904,129.335,507.07,397.129,100,316,325.599,142.665,501.33,339.799,9.333,4.436,3.472,1.137,13,25,1.871,10.463,1.714,1.923,0.309,36.667,7,0.884,25,63.168,3.971,10.003,1,102,6.375,1,8.313,38,236,34,2.18,1794,4192,1686,8845,15.753,208,1876,11.51,4.123,1.989,2.966,0.607,0.369,0.17,0.089,2.406,4.542,26.349,30.647,46.056,2.878,10.392,8.123,0.001,0,0,0,8.378,5.859,2.533,0,0,0,0,26,0.774,0,0,0,0,0,0,0,6,3,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,0,3.17,2.585,-0.55,57.016,57.14,57.14,2.464,259.967,109.921,194.23,-3.48,-3.66,-3.69
Cn1ccc(=O)[nH]c1=O,126.13,8.409,9.526,15.625,9.443,17.246,0.635,1.042,0.63,1.15,15,9,15,9,3,12,0,0,3,0,0,6,5,2,2,0,0,0,0,0,0,0,0,4,0,40,33.3,13.3,13.3,0,1,4,0,1,1,6,6,0,0.667,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,26,0,0,0,0,0,0,42,164,193.449,50.73,227.32,179.808,46,141,153.343,53.818,217.27,152.995,5.5,2.95,2.028,0.719,6,12,1.225,5.375,1.636,1.817,0.431,21,3,0.82,10,26.215,2.56,4.806,0.667,35,3.889,0.593,2.889,15,33,9,1.53,361,817,291,1326,8.654,67,243,6.138,2.091,1.221,1.426,0.585,0.322,0.135,0.071,2.053,3.547,13.842,11.674,27.833,3.093,5.766,4.161,0.013,-0.017,-0.027,0.001,8.593,3.271,1.317,0,-0.036,-0.047,0,10,0.881,0,0,0,0,0,0,0,0,0,0,3,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,4,0,2,2,0.105,30.941,54.86,54.86,-0.302,148.256,64.138,114.36,-1.13,-1.03,-0.93
Cn1ccccc1=O,109.14,7.276,9.317,15.08,9.744,16.953,0.621,1.005,0.65,1.13,15,8,15,8,3,11,0,0,3,0,0,7,6,1,1,0,0,0,0,0,0,0,0,2,0,46.7,40,6.7,6.7,0,1,5,0,1,1,6,6,0,0.75,0,1,1,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,22.133,0,0,0,0,0,0,36,114,129.381,40.296,160.06,123.811,39,103,109.453,43.325,156.56,111.664,4.667,2.95,1.861,0.775,5,10,1,4.97,1.714,1.861,0.449,17.5,2,0.908,8,21.574,2.33,3.484,0.333,28,3.5,0.5,2,12,24,6,1,267,517,214,693,7.576,54,182,5.257,1.927,1.053,1.266,0.567,0.319,0.127,0.057,1.632,3.582,7.164,7.004,20.667,2.583,5.395,3.888,0.036,0.026,0.046,0.003,8.083,2.915,1.123,0,0.064,0.084,0,5,0.875,0,0,0,0,0,0,0,0,0,0,5,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,0,2,2,-0.71,33.017,22,22,0.639,145.332,62.939,111.87,-1.93,-1.93,-1.87
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N[C@@H](CC(N)=O)C(O)=O,132.14,7.773,9.768,17.836,9.659,19.87,0.575,1.049,0.568,1.169,17,9,16,8,2,10,3,0.188,2,0,0,8,4,2,3,0,0,0,0,0,0,0,0,5,0,47.1,23.5,11.8,17.6,0,2,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,36,160,194.245,44.696,211.2,180.186,36,115,126.782,42.427,171.93,125.129,6.5,2.533,2.111,0.703,3,10,3.162,3.989,1.385,1.558,0.501,22,3,0.864,8,27.36,2.963,6.386,0.667,38,4.222,0.691,3.852,15,57,11,1.53,348,915,248,1642,9.029,63,96,8.234,3.297,3.787,3.016,0.572,0.266,0.093,0.043,2.881,2.993,19.118,24.472,34.167,3.796,5.396,3.732,0.006,-0.02,0.051,0.001,9.296,3.263,1.305,0,-0.037,0.082,0,33,1.436,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,5,0,1.585,1.585,4.32,28.43,106.41,106.41,-3.762,159.784,68.862,120.85,1.81,2.25,2.53
N[C@@H](CCC(N)=O)C(O)=O,146.17,7.308,11.294,20.72,11.42,23.286,0.565,1.036,0.571,1.164,20,10,19,9,2,11,4,0.211,2,0,0,10,5,2,3,0,0,0,0,0,0,0,0,5,0,50,25,10,15,0,3,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,40,164,198.245,48.696,216.92,184.262,40,119,130.782,46.427,177.14,129.071,7,3.033,2.361,0.953,3,11,3.317,4.682,1.429,1.597,0.462,24,3,0.935,9,32.835,3.412,7.139,1,50,5,0.8,4.8,20,72,14,1.846,494,1205,373,2131,10.32,85,136,9.234,4.114,4.812,3.799,0.568,0.264,0.075,0.047,2.777,3.1,20.327,32.013,35.667,3.567,6.212,4.399,0.005,0.01,-0.028,0.001,9.067,3.641,1.442,0,0.02,-0.046,0,34,1.761,0,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,5,5,0,1.585,1.585,4.068,33.185,106.41,106.41,-3.352,183.189,78.455,138.15,1.46,1.86,2.12
N[C@@H](Cc1ccccc1)C(O)=O,165.21,7.183,14.085,23.174,14.722,25.993,0.612,1.008,0.64,1.13,23,12,23,12,7,16,3,0.13,1,0,6,11,9,1,2,0,0,0,0,0,0,0,0,3,0,47.8,39.1,4.3,8.7,0,2,7,0,1,1,6,6,0,0.5,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.5,0,0,0,40.537,0,0,0,0,0,0,54,160,181.197,59.455,221.97,175.635,58,139,146.3,62.432,209.22,148.989,7,3.7,2.778,1.189,6,15,2.739,7.455,1.714,1.861,0.366,26.5,3,0.931,13,42.572,3.635,6.317,0.75,68,5.667,0.889,5.667,26,112,18,1.959,868,1665,766,2692,12.305,131,486,8.911,3.998,2.769,2.969,0.564,0.302,0.127,0.072,2.626,3.379,14.492,20.249,33.167,2.764,8.053,6.148,0.006,0.003,0.004,0,8.264,4.4,1.785,0,0.006,0.008,0,13,1.695,0,2,0,0,0,0,0,6,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,3,0,3,2.322,1.474,45.191,63.32,63.32,-0.968,218.156,92.785,159.02,-0.57,-0.4,-0.26
Nc1ccc(Cl)cc1,127.58,9.113,9.429,14.076,10.148,15.688,0.674,1.005,0.725,1.121,14,8,14,8,6,11,0,0,0,0,6,6,6,1,0,0,0,0,1,0,0,0,1,2,1,42.9,42.9,7.1,0,7.1,0,6,0,1,1,6,6,0,0.75,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.75,0,0,0,22.133,0,0,0,0,0,0,36,126,105.516,52.546,173.18,137.982,38,106,99.708,48.591,158.74,113.708,4.667,2.31,1.833,0.675,5,10,1,4.97,1.714,1.861,0.449,16.833,2,1.004,7,21.826,2.449,3.627,0.667,30,3.75,0.75,2.25,14,12,6,1.5,274,586,222,905,7.663,58,182,5.601,2.157,1.49,1.51,0.567,0.288,0.122,0.08,0.945,1.445,5.626,6.127,19.444,2.431,5.371,3.96,0.036,0.026,0.045,0.003,7.931,2.889,1.112,0,0.064,0.084,0,5,0.875,0,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2.807,2,0.846,35.563,26.02,26.02,2.127,155.914,67.276,107.39,-3.2,-3.34,-3.36
Nc1ccc(cc1)[N+]([O-])=O,138.14,8.634,10.526,16.625,10.443,18.246,0.658,1.039,0.653,1.14,16,10,16,10,8,15,1,0.063,2,0,6,6,6,2,2,0,0,0,0,0,0,0,0,4,0,37.5,37.5,12.5,12.5,0,0,6,0,1,1,6,6,0,0.6,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.6,0,0,0,30.514,0,0,0,0,0,0,46,174,202.428,53.204,244.4,194.037,50,158,174.21,56.652,237.5,171.209,6,2.7,2.278,0.756,6,13,2,6.068,1.667,1.835,0.406,23,3,0.81,11,31.601,2.996,5.448,1,46,4.6,1,4,18,60,14,1.971,502,1144,420,1963,9.95,88,314,6.867,2.56,1.613,1.758,0.577,0.307,0.129,0.072,2.459,3.077,14.916,14.328,31.333,3.133,6.341,4.66,0.008,0.01,0.015,0,8.633,3.606,1.458,0,0.02,0.026,0,11,1.185,0,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,3.17,2.585,0.839,38.083,71.84,71.84,1.348,164.518,70.803,118.12,-2.54,-2.6,-2.58
Nc1cccc(Cl)c1,127.58,9.113,9.429,14.076,10.148,15.688,0.674,1.005,0.725,1.121,14,8,14,8,6,11,0,0,0,0,6,6,6,1,0,0,0,0,1,0,0,0,1,2,1,42.9,42.9,7.1,0,7.1,0,6,0,1,1,6,6,0,0.75,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.75,0,0,0,22.133,0,0,0,0,0,0,36,126,105.516,52.546,173.2,138.047,38,106,99.708,48.591,159.02,113.845,4.667,2.31,1.833,0.675,5,10,1,4.97,1.714,1.861,0.449,16.833,2,1.004,7,21.708,2.383,3.565,0.333,28,3.5,0.5,1.875,13,18,6,1,270,574,218,873,7.614,54,182,5.601,2.157,1.49,1.51,0.563,0.284,0.139,0.06,0.981,1.454,5.656,6.18,19.444,2.431,5.371,3.96,0.036,0.026,0.045,0.003,7.931,2.89,1.113,0,0.064,0.084,0,5,0.875,0,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2.807,2,0.846,35.563,26.02,26.02,2.127,155.914,67.276,107.39,-3.2,-3.34,-3.36
Nc1cccc(c1)C(F)(F)F,161.14,9.479,11.279,18.174,10.864,20.178,0.663,1.069,0.639,1.187,17,11,17,11,6,14,0,0,0,0,6,6,7,1,0,0,0,3,0,0,0,0,0,4,3,35.3,41.2,5.9,0,17.6,1,6,0,1,1,6,6,0,0.545,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.545,0,0,0,34.705,0,0,0,0,0,0,54,240,355.646,72.044,321.88,264.465,59,178,206.845,70.309,294.35,192.153,6.917,2.845,2.333,0.809,8,16,2.646,6.356,1.59,1.782,0.397,27,4,0.798,13,36.049,2.973,6.48,0.667,47,4.273,0.661,4.099,19,87,15,1.495,612,1504,509,2832,10.79,89,383,8.087,2.552,1.953,1.877,0.604,0.301,0.132,0.076,5.546,3.912,25.784,21.771,40.583,3.689,6.833,5.22,0.003,-0.006,-0.009,0,9.189,4.368,2.185,0,-0.011,-0.014,0,18,1.16,1,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,2.807,2,0.748,36.732,26.02,26.02,2.621,167.757,72.13,127.69,-3.62,-3.81,-3.85
Nc1cccc(c1)[N+]([O-])=O,138.14,8.634,10.526,16.625,10.443,18.246,0.658,1.039,0.653,1.14,16,10,16,10,8,15,1,0.063,2,0,6,6,6,2,2,0,0,0,0,0,0,0,0,4,0,37.5,37.5,12.5,12.5,0,0,6,0,1,1,6,6,0,0.6,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.6,0,0,0,30.514,0,0,0,0,0,0,46,174,202.428,53.204,244.42,194.102,50,158,174.21,56.652,237.76,171.345,6,2.7,2.278,0.756,6,13,2,6.068,1.667,1.835,0.406,23,3,0.81,11,31.367,2.879,5.36,0.667,42,4.2,0.64,3.68,17,64,12,1.522,490,1114,408,1891,9.861,80,314,6.867,2.56,1.613,1.758,0.574,0.307,0.143,0.078,2.476,3.103,14.996,14.53,31.333,3.133,6.341,4.66,0.008,0.01,0.015,0,8.633,3.609,1.462,0,0.02,0.026,0,11,1.185,0,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,0,3.17,2.585,0.839,38.083,71.84,71.84,1.348,164.518,70.803,118.12,-2.54,-2.6,-2.58
Nc1cccc2ccccc12,143.2,7.16,13.129,19.636,14.051,22.159,0.656,0.982,0.703,1.108,20,11,21,12,11,17.5,0,0,0,0,11,9,10,1,0,0,0,0,0,0,0,0,0,1,0,45,50,5,0,0,0,10,0,2,3,12,10,1,0.909,0.2,1.2,1,0.5,0,0,0,2,0,0,0,1,0,0,2,0.917,0,0,0,39.689,0,0,0,34.168,0,0,56,120,121.312,57.027,181.21,128.107,65,137,137.845,65.999,208.61,144.916,5.5,3.417,2.472,1.097,9,16,1.225,8.148,2,2.097,0.35,22.5,3,0.903,15,35.478,2.796,3.233,0.667,47,4.273,0.661,3.223,19,71,12,1.495,655,1038,618,1447,10.7,99,940,6.377,2.366,0.995,1.372,0.569,0.342,0.188,0.094,0.817,1.756,3.853,8.711,23,2.091,7.774,6.278,0.02,-0.004,0.004,0,7.591,4.024,1.657,0,-0.011,0.008,0,2,0.629,0,0,0,0,0,0,0,10,7,3,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,3.585,2.7,0.485,47.209,26.02,26.02,2.637,196.877,84.064,132.84,-3.63,-3.83,-3.87
Nc1ccccc1,93.14,6.653,8.602,13.753,9.29,15.744,0.614,0.982,0.664,1.125,14,7,14,7,6,10,0,0,0,0,6,7,6,1,0,0,0,0,0,0,0,0,0,1,0,50,42.9,7.1,0,0,0,6,0,1,1,6,6,0,0.857,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.857,0,0,0,18.267,0,0,0,0,0,0,30,70,71.312,31.027,101.83,75.89,31,72,72.845,31.833,105.48,77.198,3.833,2.25,1.667,0.694,4,8,0.707,4.564,1.826,1.919,0.468,14.5,1,0.943,5,17.341,2.182,2.229,0.333,23,3.286,0.408,1.143,10,14,5,0.863,194,334,157,408,6.529,45,131,4.344,1.757,1.017,1.09,0.538,0.274,0.126,0.062,0.845,1.358,2.716,3.988,15.667,2.238,4.81,3.483,0.066,-0.042,-0.077,0.007,7.738,2.54,0.954,0.001,-0.111,-0.147,0,2,0.802,0,0,0,0,0,0,0,6,5,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2.807,2,0.85,30.758,26.02,26.02,1.506,135.581,58.943,92.18,-2.67,-2.75,-2.74
Nc1ccccc1Cl,127.58,9.113,9.429,14.076,10.148,15.688,0.674,1.005,0.725,1.121,14,8,14,8,6,11,0,0,0,0,6,6,6,1,0,0,0,0,1,0,0,0,1,2,1,42.9,42.9,7.1,0,7.1,0,6,0,1,1,6,6,0,0.75,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.75,0,0,0,22.133,0,0,0,0,0,0,36,126,105.516,52.546,173.78,137.853,39,107,100.708,52.034,162.04,114.591,4.667,2.31,1.861,0.682,5,10,1,4.97,1.714,1.861,0.449,16.833,2,1.006,8,21.574,2.33,3.484,0.333,28,3.5,0.5,2,12,24,6,1,267,563,214,841,7.576,54,182,5.601,2.157,1.219,1.51,0.567,0.319,0.127,0.057,1.049,1.473,5.721,6.504,19.444,2.431,5.371,3.965,0.036,0.026,0.045,0.003,7.931,2.891,1.117,0,0.064,0.084,0,5,0.875,0,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,1,0,2.807,2,0.846,35.563,26.02,26.02,2.127,155.914,67.276,107.39,-3.2,-3.34,-3.36
Nc1ccccc1O,109.14,7.276,9.317,15.08,9.744,16.953,0.621,1.005,0.65,1.13,15,8,15,8,6,11,0,0,0,0,6,7,6,1,1,0,0,0,0,0,0,0,0,2,0,46.7,40,6.7,6.7,0,0,6,0,1,1,6,6,0,0.75,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.75,0,0,0,22.133,0,0,0,0,0,0,36,102,111.462,39.131,146.06,112.058,39,99,102.875,42.048,148.42,106.122,4.667,2.367,1.861,0.696,5,10,1,4.97,1.714,1.861,0.449,17.5,2,0.877,8,21.574,2.33,3.484,0.333,28,3.5,0.5,2,12,24,6,1,267,519,214,727,7.576,54,182,5.283,1.944,1.065,1.283,0.567,0.319,0.127,0.057,1.521,2.794,8.128,7.752,21.333,2.667,5.286,3.899,0.03,0.027,0.046,0.003,8.167,2.894,1.138,0,0.064,0.083,0,5,0.875,0,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,3,2,1,2.807,2,1.882,32.453,46.25,46.25,1.404,145.332,62.939,100.97,-2.58,-2.65,-2.63
Nc1ccccc1[N+]([O-])=O,138.14,8.634,10.526,16.625,10.443,18.246,0.658,1.039,0.653,1.14,16,10,16,10,8,15,1,0.063,2,0,6,6,6,2,2,0,0,0,0,0,0,0,0,4,0,37.5,37.5,12.5,12.5,0,0,6,0,1,1,6,6,0,0.6,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0.6,0,0,0,30.514,0,0,0,0,0,0,46,174,202.428,53.204,244.96,193.859,51,159,175.21,58.012,240.46,171.954,6,2.7,2.306,0.763,6,13,2,6.068,1.667,1.835,0.406,23,3,0.811,12,31.104,2.781,5.248,0.667,40,4,0.6,3.6,16,68,12,1.571,479,1085,396,1819,9.788,76,314,6.867,2.56,1.387,1.758,0.573,0.327,0.16,0.062,2.505,3.147,15.149,15.123,31.333,3.133,6.341,4.665,0.008,0.01,0.015,0,8.633,3.614,1.471,0,0.02,0.026,0,11,1.185,0,0,0,0,0,0,0,6,4,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,3,1,3.17,2.585,0.839,38.083,71.84,71.84,1.348,164.518,70.803,118.12,-2.54,-2.6,-2.58
Nc1cnn(-c2ccccc2)c(=O)c1Cl,221.66,9.637,16.187,23.607,16.614,25.894,0.704,1.026,0.722,1.126,23,15,24,16,9,22,1,0.042,3,0,6,8,10,3,1,0,0,0,1,0,0,0,1,5,1,34.8,43.5,13,4.3,4.3,0,10,0,2,2,12,12,0,0.8,0,1,2,1,0,0,0,2,0,0,0,0,0,0,1,0.375,0,0,0,90.251,0,0,0,0,0,0,76,262,260.541,99.229,373.59,284.496,89,248,252.863,112.808,386.39,264.711,8.167,4.043,3.361,1.187,11,22,1.581,10.345,1.837,1.993,0.311,32.833,5,0.875,23,57.47,3.77,7.229,1,93,6.2,0.907,7.262,33,209,30,2.149,1527,3030,1460,5412,14.877,192,1624,10.051,3.946,1.829,2.644,0.583,0.355,0.177,0.091,2.081,4.679,17.33,22.825,38.778,2.585,9.997,7.817,0.002,0,0,0,8.085,5.478,2.312,0,-0.001,0.001,0,10,0.725,0,0,0,0,0,0,0,6,5,1,4,0,2,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,2,4,0,3.322,2.807,0.561,59.051,60.91,60.91,1.952,252.973,107.055,187.1,-3.05,-3.17,-3.18
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