compound_id,split,max_training_tanimoto,nearest_training_compound_id,nearest_training_identity,nearest_training_label,training_neighbors_at_least_0_5,within_all_training_descriptor_bounds,outside_descriptors,supported_by_screen,similarity_band
M_a50d3e78fd8a7747,calibration,0.3170731707317073,M_f3213bca791aeaf6,Cn1c(O)cc(-c2ccccc2)c1O,0,0,True,,True,"[0.3,0.5)"
M_02695ba9b892f5af,calibration,0.35135135135135137,M_ebb242f5752a92e5,Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1,0,0,True,,True,"[0.3,0.5)"
M_83de8cffa4e2f709,calibration,0.3888888888888889,M_073f963e5bb64139,CCCCCCCCC=CCCCCCCCCO,0,0,True,,True,"[0.3,0.5)"
M_855496726c34bd81,calibration,0.5142857142857142,M_26c52a96cfe834d9,COC(=O)c1ccccc1N,0,1,True,,True,"[0.5,0.7)"
M_39cf590a3634ac2a,calibration,0.3125,M_44d39b6d3ea73ac7,Cc1nc(N)nc(N)n1,0,0,True,,True,"[0.3,0.5)"
M_2d7ebca6bcdb89c6,calibration,0.2682926829268293,M_349682f56c5ffcef,C=C1CCC=C(C)CCC2C1CC2(C)C,0,0,True,,True,"[0,0.3)"
M_d590d5d5a601b35a,calibration,0.2903225806451613,M_62a0865f4969b8b1,Cc1ncc(CO)c(CO)c1O,0,0,True,,True,"[0,0.3)"
M_2366461d4b7d229f,calibration,0.3170731707317073,M_349682f56c5ffcef,C=C1CCC=C(C)CCC2C1CC2(C)C,0,0,True,,True,"[0.3,0.5)"
M_0fb1d6b86e8de272,calibration,0.35555555555555557,M_1028eac395c8b0c6,CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1,1,0,True,,True,"[0.3,0.5)"
M_a43563234ec9f96c,calibration,0.3333333333333333,M_d104b6fa2b82b460,CCCC(CCC)C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_e7af94b40fa526af,calibration,0.2857142857142857,M_5dbff185dbcd9e9b,O=C(NCNC(=O)Nc1c(O)[nH]c(=O)n1CO)Nc1c(O)[nH]c(=O)n1CO,0,0,False,cLogP,False,"[0,0.3)"
M_996a545962502739,calibration,0.7358490566037735,M_0fb26be7d2c9a198,O=C(C=Cc1ccc(O)c(O)c1)OC1CC(OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)CC(O)C1O,0,1,True,,True,"[0.7,1]"
M_da3c95e3b65c72c3,calibration,0.2978723404255319,M_838a971f0ef6facf,O=C(O)c1ccccn1,0,0,True,,True,"[0,0.3)"
M_e2bf80405787525c,calibration,0.3090909090909091,M_2a264c290b6c238d,CCCCCCCCC(=O)OCC,0,0,False,molecular_weight;cLogP;rotatable_bonds;heavy_atoms,False,"[0.3,0.5)"
M_8674242e2096f144,calibration,0.2608695652173913,M_5f25389ce1fe2337,CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,1,0,True,,True,"[0,0.3)"
M_5909dec8e68d59b7,calibration,0.37681159420289856,M_255d2a14dd831fe2,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,1,0,True,,True,"[0.3,0.5)"
M_50b3a16a1a82b33f,calibration,0.4166666666666667,M_e6008ac24d413469,c1ccc2c(c1)Nc1ccccc1S2,1,0,True,,True,"[0.3,0.5)"
M_d0ba2611b6e2b5de,calibration,0.34375,M_2ca230cd2ebfc89f,Nc1ccc(Oc2ccc(Cl)cc2)cc1,0,0,True,,True,"[0.3,0.5)"
M_85bdee943bc503f1,calibration,0.45714285714285713,M_e1010efe413a2631,CCOC(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_d73f38ac3ee399a0,calibration,0.4,M_b6723bd9c5f60d19,O=C(O)COc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_858b4a8a357db588,calibration,0.5,M_b1cef776bea87f25,Clc1ccc(C(Cl)(Cl)Cl)cc1,0,1,True,,True,"[0.5,0.7)"
M_39073bf356e45656,calibration,0.1891891891891892,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,cLogP,False,"[0,0.3)"
M_ceb413e9d0d5e72e,calibration,0.29508196721311475,M_a41ae779477532b8,CC(=O)OC1CC(OC2C(O)CC(OC3C(O)CC(OC4CCC5(C)C(CCC6C5CCC5(C)C(C7=CC(=O)OC7)C(O)CC65O)C4)OC3C)OC2C)OC(C)C1OC1OC(CO)C(O)C(O)C1O,1,0,False,molecular_weight;cLogP;TPSA;HBD;HBA;ring_count;heavy_atoms,False,"[0,0.3)"
M_cd03188759596b79,calibration,0.3,M_6427e9989e2f2fe8,CCC1COC(=O)O1,0,0,False,cLogP,False,"[0.3,0.5)"
M_703864ed5a7500bb,calibration,0.2903225806451613,M_45b4bf14191c6d24,O=[N+]([O-])c1ccc(O)cc1,1,0,False,cLogP,False,"[0,0.3)"
M_bedb0e144fed8a8c,calibration,0.32653061224489793,M_41c70ae4399dcadc,COC(=O)c1ccccc1C,0,0,True,,True,"[0.3,0.5)"
M_b31c431c3d8a94b7,calibration,0.5675675675675675,M_6f92b5eec7f1eb0e,CCNc1nc(NC(C)(C)C)nc(SC)n1,1,1,True,,True,"[0.5,0.7)"
M_9e66153791dc88b5,calibration,0.3488372093023256,M_cf3a3e568e35c3f6,CNC(=O)CSP(=S)(OC)OC,0,0,True,,True,"[0.3,0.5)"
M_1b22bb96f0cebe2d,calibration,0.33962264150943394,M_7a89e38eab49707f,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0,0,True,,True,"[0.3,0.5)"
M_7eb81cb695de7782,calibration,0.5294117647058824,M_7c5825b9b7eaad34,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,1,True,,True,"[0.5,0.7)"
M_00ed3a979111b18d,calibration,0.23809523809523808,M_da8f08afbbddb678,Cc1ccc(C)cc1,0,0,True,,False,"[0,0.3)"
M_b2da3b8f0c8598f0,calibration,0.43333333333333335,M_9041e48979080952,CCCCCCCCCCCCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_eea236861ce0a721,calibration,0.532258064516129,M_7ac0b19da1fc9989,CCN(CC)c1ccc(C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccccc2)cc1,1,1,True,,True,"[0.5,0.7)"
M_477295b5e8203a3b,calibration,0.35714285714285715,M_10a91420e161f71e,CN(C)CCOCCN(C)C,0,0,True,,True,"[0.3,0.5)"
M_110f15223a8bcde3,calibration,0.2903225806451613,M_e24f935bd21da0c5,CC12CCC(CC1=O)C2(C)C,0,0,True,,True,"[0,0.3)"
M_6827e655616e3e70,calibration,0.3333333333333333,M_b063b5cbc4f7ffef,C=COCCCCO,0,0,True,,True,"[0.3,0.5)"
M_27ed8e9fd9dac4ce,calibration,0.32608695652173914,M_5f25389ce1fe2337,CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,1,0,True,,True,"[0.3,0.5)"
M_82801ab33418a16a,calibration,0.4146341463414634,M_45f0592230296cb8,CC(C)(C)CC(C)(C)c1ccc(O)cc1,1,0,True,,True,"[0.3,0.5)"
M_e1257663397f4099,calibration,0.5555555555555556,M_4c4ef49c38f58ec4,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,0,2,True,,True,"[0.5,0.7)"
M_db4560344000ec20,calibration,0.3191489361702128,M_4386a35d0c4c0259,Nc1cc(S(=O)(=O)O)ccc1O,0,0,True,,True,"[0.3,0.5)"
M_2152c92617d8fc85,calibration,0.2962962962962963,M_06ad616fccceb47a,O=C=NCCCCCCN=C=O,0,0,True,,True,"[0,0.3)"
M_635951ad76e1d186,calibration,0.6190476190476191,M_ade8ae778452f413,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,1,1,True,,True,"[0.5,0.7)"
M_2205e0a6fce2c064,calibration,0.49019607843137253,M_1230b9c8b252f8e9,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,0,0,True,,True,"[0.3,0.5)"
M_2cc0fbc708716e5a,calibration,0.4230769230769231,M_19a710f78809a15a,COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,0,0,True,,True,"[0.3,0.5)"
M_ce88fec6f579e2a6,calibration,0.4666666666666667,M_10ce1c6816c15bb8,CC(=O)OCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_d93198a79519c710,calibration,0.43333333333333335,M_3ca9a1a9e2703f80,Oc1ccc(Cl)cc1Cl,1,0,True,,True,"[0.3,0.5)"
M_7b7fdfd556c73451,calibration,0.3541666666666667,M_236d10020df5e5a5,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,0,0,True,,True,"[0.3,0.5)"
M_be64a1d527e0696a,calibration,0.24242424242424243,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,cLogP,False,"[0,0.3)"
M_b9de3e38361200e1,calibration,0.27419354838709675,M_fe10ea03fb6fa90b,CC(C)(C)OC(=O)c1ccccc1C(=O)O,0,0,True,,True,"[0,0.3)"
M_846e0d7519012516,calibration,0.2631578947368421,M_d5994aff77471a8f,CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(C(=O)O)C(OC2OC(CO)C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O)C2NC(C)=O)C(O)C1O,0,0,False,molecular_weight;TPSA;HBD;ring_count;heavy_atoms,False,"[0,0.3)"
M_d81f6a8e21ccab3a,calibration,0.23076923076923078,M_b5610395d195521b,O=C1NC(=O)c2cccc3cccc1c23,1,0,False,cLogP,False,"[0,0.3)"
M_23872b70091d0d03,calibration,0.3157894736842105,M_ed163ee7ba76b1e7,OCCCCO,0,0,True,,True,"[0.3,0.5)"
M_6f41954e67ddbe21,calibration,0.38461538461538464,M_4448a281f5fd8c4a,CN1C(=O)C(NC(=O)c2cc3ccccc3[nH]2)N=C(c2ccccc2)c2ccccc21,1,0,True,,True,"[0.3,0.5)"
M_706ebf3b5654dda0,calibration,0.2608695652173913,M_a82fc79a6183047c,O=S1(=O)CCCO1,0,0,True,,True,"[0,0.3)"
M_64deb0c55399c8b9,calibration,0.5862068965517241,M_2a9a000bccff91bb,CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1,1,3,True,,True,"[0.5,0.7)"
M_765834aad4d0d875,calibration,0.3,M_b6ff5dca7e25a91b,Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2,0,0,True,,True,"[0.3,0.5)"
M_0936831db000e5aa,calibration,0.48717948717948717,M_ade8ae778452f413,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,1,0,True,,True,"[0.3,0.5)"
M_cf26a17c1bae111b,calibration,0.4864864864864865,M_37f163045c668330,CC(=O)CC(=O)Nc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_42dfa6592395b026,calibration,0.375,M_8c3ff5dffd5348a4,CCNC(=O)NCc1cccc(Cl)c1,0,0,True,,True,"[0.3,0.5)"
M_5427d41ce55da3d3,calibration,0.32075471698113206,M_763051b4ed814c18,CN1C(=O)CC(C)(c2ccccc2)C1=O,0,0,True,,True,"[0.3,0.5)"
M_1423c24623b5372b,calibration,0.3333333333333333,M_4364ec585e7a5174,CC=CC(=O)CC,0,0,True,,True,"[0.3,0.5)"
M_261cf9339778b10c,calibration,0.7037037037037037,M_30cb0f7d09ffa636,C=C(C)C(=O)OCc1ccccc1,0,9,True,,True,"[0.7,1]"
M_990ec687284f7c7d,calibration,0.5,M_85776994fbfa3562,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1,1,True,,True,"[0.5,0.7)"
M_95adc300202115f5,calibration,0.38095238095238093,M_e9caeaaf77bb9e33,CCC(=O)OCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_303f22af0618f0a5,calibration,0.28888888888888886,M_be84e9d409557201,COc1cc(-c2ccc(N)c(OC)c2)ccc1N,1,0,True,,True,"[0,0.3)"
M_b7e9958b3f530ca2,calibration,0.2894736842105263,M_34e2bd83f9aea871,O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr,1,0,False,molecular_weight;cLogP,False,"[0,0.3)"
M_3043bfefbf82c739,calibration,0.2857142857142857,M_51c69eb6e3cd12cd,CC(=O)OC(C)(C)C,0,0,True,,True,"[0,0.3)"
M_c9679f05a71b9c08,calibration,0.45454545454545453,M_c72d8472ed2ea4a4,N#CC1(N=NC2(C#N)CCCCC2)CCCCC1,0,0,True,,True,"[0.3,0.5)"
M_eaaa3d4bbf8770f1,calibration,0.17647058823529413,M_d5ff2591f8295a49,C1CCC(SSC2CCCCC2)CC1,0,0,True,,False,"[0,0.3)"
M_ac18bd0cfc60600c,calibration,0.425,M_45f0592230296cb8,CC(C)(C)CC(C)(C)c1ccc(O)cc1,1,0,True,,True,"[0.3,0.5)"
M_9b7e5637bf8522bb,calibration,0.29411764705882354,M_188a599d74416a70,ClCc1ccccc1,0,0,True,,True,"[0,0.3)"
M_e296d41c54afef55,calibration,0.33962264150943394,M_1028eac395c8b0c6,CC1CCC(C(C)C)C(OC(=O)c2ccccc2N)C1,1,0,True,,True,"[0.3,0.5)"
M_8cab4f8b47e30ae0,calibration,0.23863636363636365,M_ae033450cff0c7b0,CS(=O)(=O)c1ccc(C(CC2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl,0,0,True,,False,"[0,0.3)"
M_7e652627835eabb9,calibration,0.36666666666666664,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,molecular_weight;cLogP;TPSA;HBD;HBA;ring_count;heavy_atoms,False,"[0.3,0.5)"
M_fa6e380a8f6fa7df,calibration,0.25,M_349682f56c5ffcef,C=C1CCC=C(C)CCC2C1CC2(C)C,0,0,True,,False,"[0,0.3)"
M_693edef83e7d31f2,calibration,0.8214285714285714,M_05ed83fdff0d853f,CCCCCCOC(=O)c1ccccc1,0,32,True,,True,"[0.7,1]"
M_6d7aff5a59bbd1f5,calibration,0.42857142857142855,M_4ee1fe374b710c8d,CN1C(=O)COc2c(C(=O)NC3CN4CCC3CC4)cc(Cl)cc21,0,0,True,,True,"[0.3,0.5)"
M_acf044b15ce16b4a,calibration,0.43137254901960786,M_592ec5df7dee6483,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,0,0,True,,True,"[0.3,0.5)"
M_b70a5f6fdf0c8d71,calibration,0.4864864864864865,M_441d1507fd26524f,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0,True,,True,"[0.3,0.5)"
M_1f6690da2be0fc43,calibration,0.38461538461538464,M_9af4c2f13078f63b,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_dc01a387cb3e1b36,calibration,0.2696629213483146,M_f20393ed2488a6f0,C#CCOC(=O)C=C(C)C=CCC(C)CCCC(C)C,0,0,False,cLogP,False,"[0,0.3)"
M_058893d538a1c9a5,calibration,0.33974358974358976,M_0f561635b7e9cad5,CCOc1ccc(CC2NC(=O)CCSSCC(C(=O)N3CCCC3C(=O)NC(CCCN)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(C(C)O)NC(=O)C(C(C)CC)NC2=O)cc1,0,0,False,molecular_weight;cLogP;TPSA;HBD;HBA;rotatable_bonds;heavy_atoms,False,"[0.3,0.5)"
M_9bb0f76e331e67cf,calibration,0.4782608695652174,M_ade8ae778452f413,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,1,0,True,,True,"[0.3,0.5)"
M_145e3f718d0bf748,calibration,0.675,M_483e595c734f33e7,CC(CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,0,1,True,,True,"[0.5,0.7)"
M_ec678363ab12288e,calibration,0.2727272727272727,M_380e74a444818b80,CNC(C)Cc1ccccc1,0,0,True,,True,"[0,0.3)"
M_993366bce4e17d09,calibration,0.5652173913043478,M_2a3dfb910a00f7f8,CN(N=O)c1ccccc1,0,2,True,,True,"[0.5,0.7)"
M_99a00c6e2fba83ca,calibration,0.5384615384615384,M_65e9fccc2667a334,O=Nc1ccc(NO)cc1,1,1,True,,True,"[0.5,0.7)"
M_02e516f5a6f36c57,calibration,0.4482758620689655,M_6970ea7757ae5ecd,Nc1cccc2c(=O)[nH][nH]c(=O)c12,0,0,True,,True,"[0.3,0.5)"
M_4189ecbdc2c73e34,calibration,0.3783783783783784,M_b336526087302099,O=C(O)c1ccccc1C(=O)O,0,0,False,molecular_weight,False,"[0.3,0.5)"
M_2fc7209f4cdc43d2,calibration,0.4642857142857143,M_1a3338eedd6bb9d8,CNC(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_de4af25b1ec0abd8,calibration,0.6666666666666666,M_525c3e6cf97ebfc6,Cc1ccc(C(C)(C)C)cc1,0,3,True,,True,"[0.5,0.7)"
M_354bb116e465a321,calibration,0.42857142857142855,M_8e08b8e39fbc5abd,O=C(O)C(O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_b560dcb00caab482,calibration,0.2608695652173913,M_967d6088643c908b,CCC(C)(C)CC,0,0,True,,True,"[0,0.3)"
M_2e0d4c9cd2077e66,calibration,0.5909090909090909,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,1,True,,True,"[0.5,0.7)"
M_db4ef98e0cdd1357,calibration,0.41509433962264153,M_e0f950bf506f4d17,O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_83b91ea22e0f72ca,calibration,0.24444444444444444,M_e2161d4fd2e65fe6,Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,0,0,True,,False,"[0,0.3)"
M_38e78c92cd542041,calibration,0.39285714285714285,M_880b565cf2c08f8a,c1ccc2c(c1)ccc1ccccc12,0,0,True,,True,"[0.3,0.5)"
M_4b7a039b276c315b,calibration,0.38095238095238093,M_21e9e6150c40c857,Nc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_926ce497f4684fba,calibration,0.5263157894736842,M_21e9e6150c40c857,Nc1ccccc1,0,2,True,,True,"[0.5,0.7)"
M_0fbcc87ba67e0ae5,calibration,0.3023255813953488,M_7bb0415c98ac6e17,CN(C)Cc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_f63b7de1e7f7a0d5,calibration,0.4,M_4d91638199b32172,CCCCc1ccc(O)cc1,1,0,True,,True,"[0.3,0.5)"
M_a4e47a389b288e9b,calibration,0.5238095238095238,M_64f5e1299b87dcde,CCc1ccc(CC)cc1,0,1,True,,True,"[0.5,0.7)"
M_9e2a72c973091205,calibration,0.631578947368421,M_ebd8063777abe4f3,Clc1ccccc1-c1ccccc1Cl,1,1,True,,True,"[0.5,0.7)"
M_12d21e14fd18b472,calibration,0.358974358974359,M_6989ddaa81717c33,Cn1c(N)nc2[nH]cnc2c1=O,0,0,True,,True,"[0.3,0.5)"
M_5c02d47ce965bbdc,calibration,0.5416666666666666,M_3ca9a1a9e2703f80,Oc1ccc(Cl)cc1Cl,1,2,True,,True,"[0.5,0.7)"
M_f4e302dcfa18db13,calibration,0.2391304347826087,M_1dd4664c4c3a0f16,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1,0,0,True,,False,"[0,0.3)"
M_bf3967386a926eaa,calibration,0.24242424242424243,M_0afd1a68ae297984,CC12CC3CC(C)(C1)CC(N)(C3)C2,0,0,True,,False,"[0,0.3)"
M_7ab0686ba7936455,calibration,0.5957446808510638,M_0af8c75e0255c790,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,0,1,False,cLogP,False,"[0.5,0.7)"
M_24d8b3d9419f8d50,calibration,0.46938775510204084,M_54e211ed83c65ceb,CCC(NC(C)C)C(O)c1ccc(O)c(O)c1,0,0,True,,True,"[0.3,0.5)"
M_6b36611c860bd65d,calibration,0.5185185185185185,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,1,False,cLogP,False,"[0.5,0.7)"
M_9d576fff2779f29b,calibration,0.5853658536585366,M_7437d2f84f728293,Clc1ccc2nsnc2c1NC1=NCCN1,0,1,True,,True,"[0.5,0.7)"
M_f4e7ff17ece17427,calibration,0.3191489361702128,M_e3f27c013fafc791,O=Cc1ccc(Cl)cc1Cl,0,0,True,,True,"[0.3,0.5)"
M_30224b7775907712,calibration,0.6847826086956522,M_2f4caa5bb563c309,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CSC12)c1csc(N)n1,0,5,True,,True,"[0.5,0.7)"
M_dbb62ad033475183,calibration,0.39436619718309857,M_971117f5c8fd7399,CCC(=O)OC1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,0,0,True,,True,"[0.3,0.5)"
M_81c5eb8f4e76e197,calibration,0.6,M_d9465fc9ed360215,CC(C)CCOC(=O)C=Cc1ccccc1,0,5,True,,True,"[0.5,0.7)"
M_388c1a75ce21c56d,calibration,0.27906976744186046,M_5f25389ce1fe2337,CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,1,0,True,,True,"[0,0.3)"
M_6b7bd74471640e5c,calibration,0.4375,M_21a5e7cbdf82178c,CN1CCOCC1,0,0,True,,True,"[0.3,0.5)"
M_29fde42d9fb06971,calibration,1.0,M_e4dc0eada9af64df,O=C1CCCCCN1,0,1,True,,True,"[0.7,1]"
M_089ab51f23001bb9,calibration,0.2857142857142857,M_61a8fa213974c15c,O=C(O)C1C2CCC(O2)C1C(=O)O,0,0,True,,True,"[0,0.3)"
M_443f2c577d032a34,calibration,0.2608695652173913,M_c904dc74429a6a74,COc1cc2c(cc1N)oc1ccccc12,1,0,True,,True,"[0,0.3)"
M_bb6dae2852832aeb,calibration,0.4,M_77120d4f215b3f6a,Cc1ccc(C(=O)O)cc1,0,0,True,,True,"[0.3,0.5)"
M_cc3154f0a7924060,calibration,0.6428571428571429,M_f72d6d635f46888a,COC1(NC(O)=c2sc(=C(C(N)=O)C(=O)O)s2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,0,1,True,,True,"[0.5,0.7)"
M_663a1f4641730803,calibration,0.5,M_7305530b40195586,CC(C)(C)c1ccc(O)cc1,1,1,True,,True,"[0.5,0.7)"
M_171320021f7855d3,calibration,0.6966292134831461,M_bdcc82727c8fb2d1,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CSC12)c1csc(N)n1,0,5,True,,True,"[0.5,0.7)"
M_aa4b91bf50abedf9,calibration,0.2878787878787879,M_775693569b15a6f5,CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(O)=NO)CC(C)C,0,0,False,molecular_weight;cLogP;TPSA;HBD;HBA;rotatable_bonds;heavy_atoms,False,"[0,0.3)"
M_3ffb8286b6890982,calibration,0.45454545454545453,M_81abb09b39ca3c0a,Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O,1,0,True,,True,"[0.3,0.5)"
M_f0d253564d8654c3,calibration,0.38095238095238093,M_fc1ce0e6f9563286,Oc1ccc(OCc2ccccc2)cc1,1,0,True,,True,"[0.3,0.5)"
M_165109c47745ff49,calibration,0.6875,M_6c1443c8d080bfb7,CCOc1ccc(NC(C)=O)cc1,0,6,True,,True,"[0.5,0.7)"
M_015ee56358d80b06,calibration,0.5789473684210527,M_d35cce149b356219,CCc1ccc(O)cc1,0,4,True,,True,"[0.5,0.7)"
M_32a1baf12d631c9a,calibration,0.3333333333333333,M_8dddc907c0829ef9,OC1CCCCC1c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_91ebfd820740c2dc,calibration,0.25742574257425743,M_dcc3a7d2638a4d67,CC(C)CC(NC(=O)C(CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(C)C)C(=O)C1(C)CO1,0,0,True,,True,"[0,0.3)"
M_a25de604941683c9,calibration,0.6896551724137931,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,1,False,cLogP;TPSA;HBD;HBA,False,"[0.5,0.7)"
M_c26b44d53faff8e4,calibration,0.40298507462686567,M_02a8dd3c9491e916,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,1,0,True,,True,"[0.3,0.5)"
M_a64ea7f70834dd08,calibration,0.8,M_98babf13e4f7d7fa,c1ccc(CCCc2ccncc2)cc1,1,2,True,,True,"[0.7,1]"
M_9c9fa549dad2bb46,calibration,0.30303030303030304,M_207f309c76a821d3,CC(=O)C1CCOC1=O,0,0,True,,True,"[0.3,0.5)"
M_38e22245402cfe92,calibration,0.3787878787878788,M_b760b5236a92b301,CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCCC(C)(C(=O)O)C1CC2,0,0,True,,True,"[0.3,0.5)"
M_a9ce389b4f238472,calibration,0.45,M_12652db2e66d8605,S=C(NC1CCCCC1)NC1CCCCC1,1,0,True,,True,"[0.3,0.5)"
M_f199c4d541256fe5,calibration,0.6666666666666666,M_bfdd35cd662240c7,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0,2,True,,True,"[0.5,0.7)"
M_84263e09c284dfd3,calibration,0.28,M_5a66bc5908e74d50,CCC(=O)O,0,0,True,,True,"[0,0.3)"
M_b6d3048fa5980583,calibration,0.8181818181818182,M_da859f640a84a0de,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,1,True,,True,"[0.7,1]"
M_5c127711a2c72f35,calibration,0.68,M_537da46e3f97094d,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1,1,True,,True,"[0.5,0.7)"
M_d8a421815f211110,calibration,0.509090909090909,M_d331c0e7513c5c46,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,0,1,True,,True,"[0.5,0.7)"
M_567811b65bb1b5dd,calibration,0.5,M_99ebf5718e52240d,O=c1[nH]cnc2ccccc12,0,1,True,,True,"[0.5,0.7)"
M_c39cf0bbfd550795,calibration,0.24242424242424243,M_c5004b1379ecc7bd,CC(C)Cc1ccccc1,0,0,True,,False,"[0,0.3)"
M_632644ca9acd5418,calibration,0.3424657534246575,M_d5994aff77471a8f,CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(C(=O)O)C(OC2OC(CO)C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O)C2NC(C)=O)C(O)C1O,0,0,False,cLogP;TPSA;HBD;HBA,False,"[0.3,0.5)"
M_052fcfe5b5c2842a,calibration,0.2,M_da4da44919038f4e,Cc1ccc(C=C2C(=O)C3CCC2C3(C)C)cc1,1,0,True,,False,"[0,0.3)"
M_2945f3039f5b6c68,calibration,0.34146341463414637,M_a2b07f78bfb8b4fb,CC1CC(OC(=O)c2ccccc2O)CC(C)(C)C1,0,0,True,,True,"[0.3,0.5)"
M_a303caaeb628e744,calibration,0.39705882352941174,M_0b4ad9999a6ef330,CCN(CCCCOC(=O)c1ccc(OC)c(OC)c1)C(C)Cc1ccc(OC)cc1,0,0,True,,True,"[0.3,0.5)"
M_93daf48f0cec1a5f,calibration,0.3333333333333333,M_537da46e3f97094d,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1,0,True,,True,"[0.3,0.5)"
M_d5fec301fbc20fa8,calibration,0.48,M_ffb8075f0c06e5d5,O=C(O)c1ccc(Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_ffc96be209f21825,calibration,0.25,M_5a66bc5908e74d50,CCC(=O)O,0,0,True,,False,"[0,0.3)"
M_aa2a1238319f36cc,calibration,0.4583333333333333,M_236d10020df5e5a5,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,0,0,True,,True,"[0.3,0.5)"
M_7adf4a9c9a7cf762,calibration,0.29310344827586204,M_236d10020df5e5a5,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,0,0,True,,True,"[0,0.3)"
M_85287ad12c06bd68,calibration,0.3333333333333333,M_19cbaa5f5509cb22,CC(C)N1C(=O)c2ccccc2NS1(=O)=O,1,0,True,,True,"[0.3,0.5)"
M_5bb448bc24b197fa,calibration,0.35135135135135137,M_03399ba4a8b39d08,FC(F)(F)c1ccccc1Cl,0,0,True,,True,"[0.3,0.5)"
M_5e30c444171166c9,calibration,0.5833333333333334,M_b017fb700c41c390,CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,0,1,True,,True,"[0.5,0.7)"
M_f74f5aa7510a9e1b,calibration,0.71,M_73a9ebf34ed232dc,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O,0,1,False,molecular_weight;cLogP;TPSA;HBD;HBA;rotatable_bonds;heavy_atoms,False,"[0.7,1]"
M_6083550c74339adf,calibration,0.35135135135135137,M_e988bbd41f52bfc8,Cc1cc(C)cc(C(=O)OC2CC3CCC(C2)N3C)c1,0,0,True,,True,"[0.3,0.5)"
M_d4cfcf29405a9bb1,calibration,0.5232558139534884,M_19d001d72a7e3497,CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,0,1,True,,True,"[0.5,0.7)"
M_8b77813c29372022,calibration,0.32954545454545453,M_0fb26be7d2c9a198,O=C(C=Cc1ccc(O)c(O)c1)OC1CC(OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)CC(O)C1O,0,0,False,cLogP;TPSA;HBD;HBA,False,"[0.3,0.5)"
M_c28dc06a5aea7b75,calibration,0.2553191489361702,M_763051b4ed814c18,CN1C(=O)CC(C)(c2ccccc2)C1=O,0,0,True,,True,"[0,0.3)"
M_5bf7cde18990daae,calibration,0.2631578947368421,M_1e1caaf18ed55dbf,CC1OC(=O)C(C)OC1=O,0,0,True,,True,"[0,0.3)"
M_cd1f11329cfe031f,calibration,0.3333333333333333,M_7c5825b9b7eaad34,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0,True,,True,"[0.3,0.5)"
M_71994169d8a96ec3,calibration,0.33783783783783783,M_b39b517a452b8b20,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,0,0,True,,True,"[0.3,0.5)"
M_0e66e07cc6929cbc,calibration,0.41379310344827586,M_15e276c1099d9650,Cc1[nH]c(C)c(Cl)c(=O)c1Cl,0,0,True,,True,"[0.3,0.5)"
M_dc95ed86fb31a69a,calibration,0.6,M_d9bd03cc379a5ac3,C=CCc1ccc(OC)c(OC)c1,0,2,True,,True,"[0.5,0.7)"
M_18db0edd199a42af,calibration,0.25,M_6287d4051de6b970,CCCC(=O)OCc1ccccc1,0,0,True,,False,"[0,0.3)"
M_51b1be0042e056cd,calibration,0.3548387096774194,M_20b0688b5100af7f,Cc1ccc(Cl)cc1Cl,0,0,True,,True,"[0.3,0.5)"
M_d11244c70a8ecf60,calibration,0.49206349206349204,M_64048eabf396d932,CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1,1,0,True,,True,"[0.3,0.5)"
M_85c67a1329ee78a4,calibration,0.8421052631578947,M_008ec77666f9a67a,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,1,1,True,,True,"[0.7,1]"
M_c4d0a0f4a6acaf23,calibration,0.2923076923076923,M_971117f5c8fd7399,CCC(=O)OC1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,0,0,True,,True,"[0,0.3)"
M_8aba64e2dc7173fc,calibration,0.42424242424242425,M_38942f2b41ff29e6,Cc1ccc(S(=O)(=O)NC2CCCCC2)cc1,1,0,True,,True,"[0.3,0.5)"
M_0739216ad9a936c8,calibration,0.4,M_afc852b79ea7b8bc,CC(=O)C1CCC2C3CC(C)=C4CC(=O)CCC4(C)C3C(O)CC12C,0,0,True,,True,"[0.3,0.5)"
M_a6cfe9a8c0baba4a,calibration,0.21052631578947367,M_b4e6c0b5852caee8,CCC(CO)NCCNC(CC)CO,0,0,False,cLogP;HBD,False,"[0,0.3)"
M_900e202744875aec,calibration,0.3333333333333333,M_d15476494a0d85af,C1CCCNCCC1,0,0,True,,True,"[0.3,0.5)"
M_5097a43dda9310a8,calibration,0.5194805194805194,M_8bc30c8c9623a00e,COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1OC,1,1,False,TPSA;HBA;ring_count,False,"[0.5,0.7)"
M_c9161eebdaae1f7e,calibration,0.6764705882352942,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,4,True,,True,"[0.5,0.7)"
M_926adbca5b6e65f8,calibration,0.4868421052631579,M_54262ebed4427d2f,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1,0,True,,True,"[0.3,0.5)"
M_b2b55674b05aab50,calibration,0.6197183098591549,M_bc282ca291729f2a,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O)CC1O,1,1,True,,True,"[0.5,0.7)"
M_2f1982670081a78c,calibration,0.3488372093023256,M_441d1507fd26524f,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0,True,,True,"[0.3,0.5)"
M_ba90eac9a1f9f1af,calibration,0.25,M_503372df2622b0e7,N#Cc1ccc(Cl)cc1,0,0,True,,False,"[0,0.3)"
M_24fd1469e50c9b58,calibration,0.37209302325581395,M_373fa2afecd0d979,O=C(O)CCNC(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_5c9e13b2f77babc2,calibration,0.34782608695652173,M_879676364af780ba,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,0,0,True,,True,"[0.3,0.5)"
M_e5b22a4ede539f76,calibration,0.4411764705882353,M_4a1b4824ef248756,Cc1ccc([N+](=O)[O-])cc1,0,0,True,,True,"[0.3,0.5)"
M_b5a28838fa5037ab,calibration,0.16666666666666666,M_3b229494d40048df,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,0,True,,False,"[0,0.3)"
M_def66d9ce4c20da7,calibration,0.6419753086419753,M_07c9e08f7341a7cc,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,1,5,True,,True,"[0.5,0.7)"
M_dbd8782f99217d7a,calibration,0.5,M_a1dfd6ffac4fa674,Oc1c(Cl)cc(Cl)cc1Cl,1,1,True,,True,"[0.5,0.7)"
M_f1436dd43b6ed45a,calibration,0.30357142857142855,M_d9bd03cc379a5ac3,C=CCc1ccc(OC)c(OC)c1,0,0,True,,True,"[0.3,0.5)"
M_70696a9b18e90040,calibration,0.5,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,1,False,cLogP;TPSA;HBD;HBA,False,"[0.5,0.7)"
M_aca8a131a5dbdade,calibration,0.2809917355371901,M_07cbbcd1a6af6a8d,CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,1,0,True,,True,"[0,0.3)"
M_55b23cfb29735605,calibration,0.2631578947368421,M_52375269fdee09b6,CCN1C(=O)c2ccccc2C1Nc1ccc(OCCN2CCCCC2)cc1,0,0,True,,True,"[0,0.3)"
M_ff6b02a17defd926,calibration,0.4153846153846154,M_bb4a09122773b897,CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1,0,0,True,,True,"[0.3,0.5)"
M_511af92a25f98133,calibration,0.2413793103448276,M_72a186dd058b1f78,CC(=O)C=C(C)C,0,0,True,,False,"[0,0.3)"
M_dcbee0ce71a0a74f,calibration,0.5,M_d15476494a0d85af,C1CCCNCCC1,0,2,True,,True,"[0.5,0.7)"
M_a2fb6105521cbf7a,calibration,0.29411764705882354,M_d5ff2591f8295a49,C1CCC(SSC2CCCCC2)CC1,0,0,True,,True,"[0,0.3)"
M_040051783f36aac6,calibration,0.5,M_a25310c7027dba6a,O=NN1CCCCCCC1,0,2,True,,True,"[0.5,0.7)"
M_22f36b13f8697398,calibration,0.5111111111111111,M_bd8738e725253037,CCCCNCC(O)c1ccc(O)cc1,0,1,True,,True,"[0.5,0.7)"
M_cb868649f37e42f3,calibration,0.4782608695652174,M_7305530b40195586,CC(C)(C)c1ccc(O)cc1,1,0,True,,True,"[0.3,0.5)"
M_6dbad1f6b4db2efd,calibration,0.5172413793103449,M_f68a171bd4df1610,CC(C)(C)C(=O)c1ccccc1,0,2,True,,True,"[0.5,0.7)"
M_d32ad0eef77191cc,calibration,0.21052631578947367,M_c549ebe3eb6de863,CC1CCC2CC1C2(C)C,0,0,True,,False,"[0,0.3)"
M_6c6b40ed035568bb,calibration,0.6842105263157895,M_7305530b40195586,CC(C)(C)c1ccc(O)cc1,1,4,True,,True,"[0.5,0.7)"
M_70f2ebf624de3960,calibration,0.2459016393442623,M_6796278be08a4008,COC(=O)c1ccccc1Cl,0,0,True,,False,"[0,0.3)"
M_eeb183a0abdf3cb9,calibration,0.2631578947368421,M_9bcaaa45ecd73322,Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0,True,,True,"[0,0.3)"
M_d72f1fa39db2d6eb,calibration,0.28205128205128205,M_e24f935bd21da0c5,CC12CCC(CC1=O)C2(C)C,0,0,True,,True,"[0,0.3)"
M_1dd2808bb6bb4b11,calibration,0.30303030303030304,M_e24f935bd21da0c5,CC12CCC(CC1=O)C2(C)C,0,0,True,,True,"[0.3,0.5)"
M_e14f2aa9480e4055,calibration,0.32786885245901637,M_971117f5c8fd7399,CCC(=O)OC1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,0,0,True,,True,"[0.3,0.5)"
M_7a56874c1c878c84,calibration,0.6111111111111112,M_208c48ab7148e1f9,O=C1CCCCCCCCCCC1,0,2,True,,True,"[0.5,0.7)"
M_3549427f03052186,calibration,0.3473684210526316,M_9d4f58ccf3f7958a,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0,0,True,,True,"[0.3,0.5)"
M_b24478a8f1b2baad,calibration,0.32142857142857145,M_b17903289da47204,Nc1cc[nH]c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_bbea9e5a88467a4c,calibration,0.6091954022988506,M_08eacd8ab12b335f,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cn3nnc(C)n3)CSC12)c1csc(N)n1,0,5,True,,True,"[0.5,0.7)"
M_707ca5e263e5b559,calibration,0.3157894736842105,M_bfa8dc9c1a2fd5b2,CSc1ccc(C=O)cc1,0,0,True,,True,"[0.3,0.5)"
M_02c7e950e749bec2,calibration,0.2857142857142857,M_ab9139a165f23db4,Cc1ccccc1N,0,0,True,,True,"[0,0.3)"
M_3191fe467708de24,calibration,0.5483870967741935,M_10ce1c6816c15bb8,CC(=O)OCc1ccccc1,0,9,True,,True,"[0.5,0.7)"
M_7f7100996382ab51,calibration,0.6610169491525424,M_80a20df5050ad5d6,COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341,0,1,True,,True,"[0.5,0.7)"
M_490e5f4efec0fd7c,calibration,0.48,M_ebfee24e355bbf30,O=CC(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_12891ed8419e752c,calibration,0.38571428571428573,M_80a20df5050ad5d6,COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341,0,0,True,,True,"[0.3,0.5)"
M_e0beb5e306f1efef,calibration,0.3472222222222222,M_c2cb36a3ddcb0548,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,0,0,True,,True,"[0.3,0.5)"
M_4b047f5ab63d8bd8,calibration,0.47540983606557374,M_b8cf4f9c47dc6759,C#CC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,1,0,True,,True,"[0.3,0.5)"
M_24cb9106eab3f949,calibration,0.2909090909090909,M_c505a924ac111973,O=C(O)Cc1ccc(-c2ccccc2)cc1,0,0,True,,True,"[0,0.3)"
M_67d8cc040782f316,calibration,0.34210526315789475,M_e8e1b5299b8c753e,CCC1(c2ccccc2)NC(=O)N(C)C1=O,0,0,True,,True,"[0.3,0.5)"
M_1942b5abbe450569,calibration,0.23404255319148937,M_c549ebe3eb6de863,CC1CCC2CC1C2(C)C,0,0,True,,False,"[0,0.3)"
M_f51862dda809fc0f,calibration,0.4,M_a30967897ae96f1a,CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(CNS(N)(=O)=O)C3)C(C)C12,0,0,True,,True,"[0.3,0.5)"
M_130e233e15e9053e,calibration,0.296875,M_1f5a2d534c109f2d,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(N)C2SC1,0,0,True,,True,"[0,0.3)"
M_3914a495481a9705,calibration,0.2564102564102564,M_3de1d2193c174e42,CCC(=O)c1ccccc1,0,0,True,,True,"[0,0.3)"
M_3808e5e22b8bcc01,calibration,0.625,M_de59df6341892aae,O=[N+]([O-])c1ccccc1,0,3,True,,True,"[0.5,0.7)"
M_a77d55783384fab2,calibration,0.45454545454545453,M_c72d8472ed2ea4a4,N#CC1(N=NC2(C#N)CCCCC2)CCCCC1,0,0,True,,True,"[0.3,0.5)"
M_9f4bd91f2acb0a65,calibration,0.5263157894736842,M_82b0491cd46906e0,Oc1ccccc1,0,1,True,,True,"[0.5,0.7)"
M_4a5b4eb27d2e8402,calibration,0.34782608695652173,M_6131e6ef70a37771,O=Cc1ccccc1C=O,1,0,True,,True,"[0.3,0.5)"
M_39d2b6272e06abef,calibration,0.15789473684210525,M_33f6e9ba7897196f,c1ccc2c(c1)oc1ccccc12,0,0,False,molecular_weight,False,"[0,0.3)"
M_843af64c298db2f5,calibration,0.32075471698113206,M_53a4ef0199b4ff37,CCn1c2ccccc2c2cc(N)ccc21,1,0,True,,True,"[0.3,0.5)"
M_735ca12353622aec,calibration,0.3137254901960784,M_3444130ef5ed314f,NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0,True,,True,"[0.3,0.5)"
M_4d6ca546e472f4d3,calibration,0.20833333333333334,M_11821d89fd7d01c5,CC1CCC(=O)O1,0,0,False,cLogP,False,"[0,0.3)"
M_1e3de9f19ae16e20,calibration,0.2916666666666667,M_5464dd1c03231261,O=c1c2ccccc2oc2ccccc12,0,0,True,,True,"[0,0.3)"
M_c336c3fdece9cc9a,calibration,0.27586206896551724,M_61a8fa213974c15c,O=C(O)C1C2CCC(O2)C1C(=O)O,0,0,True,,True,"[0,0.3)"
M_87267c06a7267df6,calibration,0.5348837209302325,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,1,True,,True,"[0.5,0.7)"
M_fecc201abd8bbc0a,calibration,0.5625,M_595166c9a9eadb64,O=Cc1ccccc1S(=O)(=O)O,0,1,True,,True,"[0.5,0.7)"
M_99769322a6bacd05,calibration,0.38461538461538464,M_cdc327033eeea935,O=C(O)Cc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_62cefa6566f3f118,calibration,0.3333333333333333,M_1fefc03d55d2b1e4,Cc1ccccc1S,0,0,True,,True,"[0.3,0.5)"
M_c0db04e20a0b3cfb,calibration,0.5384615384615384,M_44a28d359c25560b,O=[N+]([O-])c1ccccc1[N+](=O)[O-],1,1,True,,True,"[0.5,0.7)"
M_6ca5c5054c3dfe0a,calibration,0.5555555555555556,M_d95756cf95d39df6,O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21,0,1,True,,True,"[0.5,0.7)"
M_fba8ed2fbe55b1a3,calibration,0.391304347826087,M_3c9367f14f0faf5e,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,0,0,True,,True,"[0.3,0.5)"
M_2b7bb0100b5e3864,calibration,0.25,M_1fec8fa1ecf987bb,C=CC(=O)CCCCC,0,0,True,,False,"[0,0.3)"
M_4b742dde25e54b63,calibration,0.34210526315789475,M_47f471619cd3968b,CC1NCCOC1c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_e678825414f631a2,calibration,0.5714285714285714,M_1293e1df5ac0730a,O=C1OC(=O)c2cccc3cccc1c23,1,2,True,,True,"[0.5,0.7)"
M_c5b7b4484930ebcc,calibration,0.5135135135135135,M_4522579d8485e815,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,1,True,,True,"[0.5,0.7)"
M_1ab5212917da36f9,calibration,0.35294117647058826,M_d5ff2591f8295a49,C1CCC(SSC2CCCCC2)CC1,0,0,True,,True,"[0.3,0.5)"
M_3647670acb2f50a6,calibration,0.5263157894736842,M_1ddd8388586a170c,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CSC12)c1ccc(O)cc1,0,1,False,TPSA,False,"[0.5,0.7)"
M_ce0df2733d537c64,calibration,0.5526315789473685,M_6e079bc2bddc3c9b,NNC(=O)c1cccnc1,0,1,True,,True,"[0.5,0.7)"
M_5573ab9c5b3ad18a,calibration,0.47619047619047616,M_6bf825e76294f255,O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0,0,True,,True,"[0.3,0.5)"
M_8ebef310bbe3badb,calibration,0.4423076923076923,M_d67d24154ef90c27,CC=CC=NNC(=O)c1ccncc1,0,0,True,,True,"[0.3,0.5)"
M_91a5e526b76711fb,calibration,0.2604166666666667,M_b9919b9b106bf3d4,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0,0,True,,True,"[0,0.3)"
M_d5891aae6b75c9e0,calibration,0.5535714285714286,M_f0aee7a83e19d05e,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,0,2,True,,True,"[0.5,0.7)"
M_a0e43f12e502bece,calibration,0.4074074074074074,M_895a6450d26bab29,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,0,0,True,,True,"[0.3,0.5)"
M_dfa122ea253d3e10,calibration,0.5357142857142857,M_85776994fbfa3562,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1,1,True,,True,"[0.5,0.7)"
M_50e87874e2e5f167,calibration,0.4396551724137931,M_5a1551e3c86a32a4,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(OC)CC(C)C(=O)C(C)C(O)C1(C)O,0,0,False,molecular_weight;heavy_atoms,False,"[0.3,0.5)"
M_4e5edd80786e9fe6,calibration,0.30158730158730157,M_ab729505b74c0db8,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,0,0,True,,True,"[0.3,0.5)"
M_b3f63d8b184efaa7,calibration,0.391304347826087,M_9b0c75e4f1a6d851,CC(=O)CCc1ccc(OC(C)=O)cc1,0,0,True,,True,"[0.3,0.5)"
M_a6e9a9cefd355803,calibration,0.6666666666666666,M_90490e490f658b23,O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1,0,1,True,,True,"[0.5,0.7)"
M_a17b81ede93baf98,calibration,0.25,M_d785225849b82092,O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,1,0,True,,False,"[0,0.3)"
M_d323e3200180eb7a,calibration,0.37142857142857144,M_75addf55402fdafa,COc1ccc(OC)c(OC)c1,0,0,True,,True,"[0.3,0.5)"
M_9594d6554481ae70,calibration,0.2698412698412698,M_255d2a14dd831fe2,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,1,0,True,,True,"[0,0.3)"
M_a3014eeaa35f1b63,calibration,0.4857142857142857,M_d8710fdaade795cc,O=C(O)c1cccc(Cl)c1Cl,0,0,True,,True,"[0.3,0.5)"
M_96f7a1e14f4dea9d,calibration,0.45454545454545453,M_d50f62accfe5d679,Oc1oc(O)c2c1CC=CC2,0,0,True,,True,"[0.3,0.5)"
M_08e8f596f2959182,calibration,0.47619047619047616,M_d50f62accfe5d679,Oc1oc(O)c2c1CC=CC2,0,0,True,,True,"[0.3,0.5)"
M_35669f907d019ec2,calibration,0.28688524590163933,M_07cbbcd1a6af6a8d,CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,1,0,False,TPSA,False,"[0,0.3)"
M_5f733533366788a7,calibration,0.2608695652173913,M_64f5e1299b87dcde,CCc1ccc(CC)cc1,0,0,True,,True,"[0,0.3)"
M_33a31b875fe5ecd0,calibration,0.7972972972972973,M_097bbc7967b3e9f8,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,1,2,True,,True,"[0.7,1]"
M_326894b0597c5ee0,calibration,0.2857142857142857,M_3177d4030c8a1cf8,CC(=O)c1ccccn1,0,0,True,,True,"[0,0.3)"
M_efcf6e49dc9fe01c,calibration,0.3,M_d5ff2591f8295a49,C1CCC(SSC2CCCCC2)CC1,0,0,True,,True,"[0.3,0.5)"
M_bc6ccb58c03c63ba,calibration,0.23684210526315788,M_d3c3022298f0a342,CCCCN=C=O,0,0,True,,False,"[0,0.3)"
M_3319b3e4a6e37dd3,calibration,0.17391304347826086,M_c1b8d3e21472a005,OCC=CCO,0,0,True,,False,"[0,0.3)"
M_4abef4585c9529ed,calibration,0.45,M_44c012eb540ae3dc,CC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3CCC21C,0,0,True,,True,"[0.3,0.5)"
M_722fbe1927214c0c,calibration,0.1935483870967742,M_30a0a73c3d57097e,O=C1CC2CC1C1CCCC21,0,0,True,,False,"[0,0.3)"
M_b61f617d2cb31f78,calibration,0.23333333333333334,M_01227623634752c3,Cc1c(O)c(=O)ccn1C,0,0,True,,False,"[0,0.3)"
M_59d6873dc017d1e5,calibration,0.2564102564102564,M_e24f935bd21da0c5,CC12CCC(CC1=O)C2(C)C,0,0,True,,True,"[0,0.3)"
M_23f1a08e9c65df84,calibration,0.5263157894736842,M_85776994fbfa3562,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1,1,True,,True,"[0.5,0.7)"
M_628eb320ce6eb67d,calibration,0.34615384615384615,M_11821d89fd7d01c5,CC1CCC(=O)O1,0,0,True,,True,"[0.3,0.5)"
M_a36a3dd4f68791cc,calibration,0.85,M_b71cbbd4c9df5ab8,O=C1CCCCCO1,0,4,True,,True,"[0.7,1]"
M_164b30841335ab3f,calibration,0.20833333333333334,M_da8f08afbbddb678,Cc1ccc(C)cc1,0,0,True,,False,"[0,0.3)"
M_6e8c4fc66324e8f4,calibration,0.43243243243243246,M_748fe0e541dee128,Cc1ccccc1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_0859a6745b8c731a,calibration,0.3235294117647059,M_51c69eb6e3cd12cd,CC(=O)OC(C)(C)C,0,0,True,,True,"[0.3,0.5)"
M_59fcb8a7c5582560,calibration,0.2857142857142857,M_61a8fa213974c15c,O=C(O)C1C2CCC(O2)C1C(=O)O,0,0,True,,True,"[0,0.3)"
M_5ca0a5f4708a2d24,calibration,0.3333333333333333,M_422b371b3d197765,CC(C)N(C(=O)CCl)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_e216d534ae09d475,calibration,0.32142857142857145,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,cLogP;TPSA;HBD;HBA,False,"[0.3,0.5)"
M_201be81635ba3c5e,calibration,0.38961038961038963,M_b8c2463d6327ac18,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_7dbbe26775fdf132,calibration,0.3114754098360656,M_b072c82bbb7af80e,Cc1cc(C(=O)NNCc2ccccc2)no1,0,0,True,,True,"[0.3,0.5)"
M_60ba7eed0ec6059c,calibration,0.375,M_85776994fbfa3562,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1,0,True,,True,"[0.3,0.5)"
M_f0deb5834ecd047d,calibration,0.2631578947368421,M_077bbdb2bfb17f68,CC12C(=O)OC(=O)C1(C)C1CCC2O1,1,0,True,,True,"[0,0.3)"
M_09ce5be2ffbd2558,calibration,0.4888888888888889,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0,True,,True,"[0.3,0.5)"
M_4300bc91f6339e23,calibration,0.5365853658536586,M_8177f0888bc2cf72,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,1,True,,True,"[0.5,0.7)"
M_feeaaaa2cd809c3e,calibration,0.5,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,1,True,,True,"[0.5,0.7)"
M_58db0c299e1b154d,calibration,0.5,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,1,True,,True,"[0.5,0.7)"
M_c012ba313852d009,calibration,0.5,M_f86ca77274949574,CN(C)CCOC(=O)COc1ccc(Cl)cc1,0,1,True,,True,"[0.5,0.7)"
M_32c48ffc5c788a2a,calibration,0.2777777777777778,M_70e9a26fe1d3c137,CCSC(=O)N1CCCCCC1,0,0,True,,True,"[0,0.3)"
M_960304790e2ff801,calibration,0.4888888888888889,M_ad20bdc18825f5e0,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,0,0,True,,True,"[0.3,0.5)"
M_1ebb7c541b659019,calibration,0.3291139240506329,M_e54b7e5800a854b8,O=C(O)c1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1,0,0,True,,True,"[0.3,0.5)"
M_75663f2a0612c45e,calibration,0.6239316239316239,M_8b1b894f89b5282c,CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,0,2,False,molecular_weight;cLogP;TPSA;HBD;HBA;heavy_atoms,False,"[0.5,0.7)"
M_f65aad502759a5eb,calibration,0.25,M_800d5b74776d19c7,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,0,0,False,TPSA;HBD,False,"[0,0.3)"
M_17feb51b8c4319d8,calibration,0.6103896103896104,M_729395277ed2a8e9,COC(=O)C1C2CC3c4[nH]c5ccccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,1,2,True,,True,"[0.5,0.7)"
M_67c7023ec5d70113,calibration,0.8,M_fa4d2fcff5f03b3b,CCC(=O)N(c1ccccc1)C1CCN(CCc2cccs2)CC1,0,5,True,,True,"[0.7,1]"
M_0f23f54d08d17636,calibration,0.36363636363636365,M_3b229494d40048df,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,0,True,,True,"[0.3,0.5)"
M_752cf7f7265a5684,calibration,0.45714285714285713,M_199dbe57ef4cefbe,O=C(O)CNC(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_392ec089ea262bcf,calibration,0.5454545454545454,M_7bb0415c98ac6e17,CN(C)Cc1ccccc1,0,1,True,,True,"[0.5,0.7)"
M_34cefc25b1c91839,calibration,0.3835616438356164,M_973c11f7576ff9ac,CC(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2,0,0,True,,True,"[0.3,0.5)"
M_0b4e08858c713951,calibration,0.3373493975903614,M_1e5a7d79baaad3a2,O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1,0,0,True,,True,"[0.3,0.5)"
M_84222bbd1bb40907,calibration,0.2857142857142857,M_0ccf63c3129106f7,CCCCOC(=O)COc1ccc(Cl)cc1Cl,0,0,True,,True,"[0,0.3)"
M_f7aa8842c6738fb0,calibration,0.31343283582089554,M_77d255b22c139f5f,O=[N+]([O-])c1cc(N(CCO)CCO)ccc1NCCO,1,0,True,,True,"[0.3,0.5)"
M_f056e4577bfee528,calibration,0.3235294117647059,M_9103e594c120bb85,OCC(O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_87d0c62cce205f55,calibration,0.6904761904761905,M_d6ecae49e4e17c17,COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,0,1,True,,True,"[0.5,0.7)"
M_03100de6d731a329,calibration,0.3770491803278688,M_255d2a14dd831fe2,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,1,0,True,,True,"[0.3,0.5)"
M_5b4113b6d7ccd721,calibration,0.5116279069767442,M_7a984a63405d44eb,CCCCCCCC(=O)OCC(O)CO,0,3,True,,True,"[0.5,0.7)"
M_8cd04f1814820c3a,calibration,0.5,M_b017fb700c41c390,CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,0,1,True,,True,"[0.5,0.7)"
M_1c7e867465496ea2,calibration,0.4,M_a4a088bdee8aab57,O=c1[nH]sc2ccccc12,1,0,True,,True,"[0.3,0.5)"
M_378c7ee32027c829,calibration,0.5,M_39f5a9f6d46165b8,Oc1cccc(O)c1,0,2,True,,True,"[0.5,0.7)"
M_d0049ec9e66366a9,calibration,0.28846153846153844,M_e81b776ccb59056c,CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C,1,0,True,,True,"[0,0.3)"
M_9b15889ecdeace63,calibration,0.49333333333333335,M_bc282ca291729f2a,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O)CC1O,1,0,True,,True,"[0.3,0.5)"
M_3931af9991d2300d,calibration,0.6376811594202898,M_bc282ca291729f2a,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O)CC1O,1,2,True,,True,"[0.5,0.7)"
M_7292938006b86fc7,calibration,0.32142857142857145,M_938bd120c2d5a85c,Cc1ccnc(N)c1,0,0,True,,True,"[0.3,0.5)"
M_133edf03236d7f13,calibration,0.3235294117647059,M_14064c677abf7f0d,CCN(CC)C(=O)c1ccc(O)c(OC)c1,0,0,True,,True,"[0.3,0.5)"
M_d82e61fbf1b52b0a,calibration,0.30357142857142855,M_3c9367f14f0faf5e,O=C1CCC(c2ccccc2)(C2CCN(Cc3ccccc3)CC2)C(=O)N1,0,0,True,,True,"[0.3,0.5)"
M_653a3cf8dca0b0df,calibration,0.5106382978723404,M_9af4c2f13078f63b,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,0,1,True,,True,"[0.5,0.7)"
M_8fe1ba222cb187dc,calibration,0.3448275862068966,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,cLogP;TPSA;HBD;HBA,False,"[0.3,0.5)"
M_c5e5008809fcdc4e,calibration,0.3888888888888889,M_d99c7b90596ef616,CCCCOCCOC(=O)c1ccccc1C(=O)OCCOCCCC,0,0,True,,True,"[0.3,0.5)"
M_6ff4991dfc7d4687,calibration,0.5263157894736842,M_879676364af780ba,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,0,1,True,,True,"[0.5,0.7)"
M_a6b999baee99cdbf,calibration,0.56,M_1aa1ca021de45314,CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1,4,False,cLogP,False,"[0.5,0.7)"
M_597c8b0ac30c75fc,calibration,0.26804123711340205,M_255d2a14dd831fe2,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,1,0,False,ring_count,False,"[0,0.3)"
M_b427a90a01a96fea,calibration,0.5102040816326531,M_3d0843fd04143e4a,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,0,1,True,,True,"[0.5,0.7)"
M_cf70aac81bb9dd84,calibration,0.6666666666666666,M_de94a081ecbd4cd4,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,0,1,True,,True,"[0.5,0.7)"
M_41bd4f603d4dd149,calibration,0.43333333333333335,M_99bec20b4efd1c5f,NC(=O)c1cccnc1,0,0,True,,True,"[0.3,0.5)"
M_998af888aecc9def,calibration,0.40298507462686567,M_dee097a2f3d7e55e,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0,0,True,,True,"[0.3,0.5)"
M_e92fc1bf60276b90,calibration,0.5774647887323944,M_77943cf48c31abd3,CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,0,1,True,,True,"[0.5,0.7)"
M_34922e4c1d9bd36b,calibration,0.5294117647058824,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,1,True,,True,"[0.5,0.7)"
M_f01415f401ee5630,calibration,0.5,M_229d25d81a710faa,OCc1ccccc1O,0,1,True,,True,"[0.5,0.7)"
M_7c9bb188d65748c7,calibration,0.45098039215686275,M_6ee8696c23326d1e,O=C1NCC2(CCN(CCc3ccccc3)CC2)O1,0,0,True,,True,"[0.3,0.5)"
M_cacc96e825b1e465,calibration,0.3888888888888889,M_2aa9cd73de060797,CCCCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_8d18dca25de52dc1,calibration,0.3333333333333333,M_4e12c2773ddda5ad,Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl,0,0,True,,True,"[0.3,0.5)"
M_7fcfa01cc95af34d,calibration,0.65,M_229d25d81a710faa,OCc1ccccc1O,0,5,True,,True,"[0.5,0.7)"
M_11e6a061f710e771,calibration,0.6666666666666666,M_95bdfc6f1c4647b8,CCC(C)(C)c1ccc(O)cc1,1,3,True,,True,"[0.5,0.7)"
M_c621cb8cd26b6528,calibration,0.32,M_12652db2e66d8605,S=C(NC1CCCCC1)NC1CCCCC1,1,0,True,,True,"[0.3,0.5)"
M_361f19bc2deffca0,calibration,0.3103448275862069,M_c549ebe3eb6de863,CC1CCC2CC1C2(C)C,0,0,True,,True,"[0.3,0.5)"
M_d67aa1fc65f93b60,calibration,0.23809523809523808,M_6b5aa3b6d4af7735,O=C(NC(=O)c1ccccc1Cl)Nc1ccc(OC(F)(F)F)cc1,0,0,True,,False,"[0,0.3)"
M_7f8c287746e1a8d3,calibration,0.2087912087912088,M_ae033450cff0c7b0,CS(=O)(=O)c1ccc(C(CC2CCC(=O)C2)C(=O)Nc2cnccn2)cc1Cl,0,0,True,,False,"[0,0.3)"
M_0a4037a01ddcd276,calibration,0.6822429906542056,M_8b1b894f89b5282c,CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,0,2,False,molecular_weight;cLogP;TPSA;HBD;HBA;heavy_atoms,False,"[0.5,0.7)"
M_557ea886ecf1b1e5,calibration,0.4470588235294118,M_b89479e87e862824,CS(=O)(=O)NC(=O)CCCC=CCC1C(=O)CC(O)C1C=CC(O)COc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_ac3a9cb52deee10a,calibration,0.2318840579710145,M_cb3de5f1103c946f,CC(=O)c1ccc2c(c1)C(NC(=O)c1ccc(F)cc1)C(O)C(C)(C)O2,0,0,True,,False,"[0,0.3)"
M_72e8b9a43023b99d,calibration,0.4307692307692308,M_157dcfda37525340,O=C(O)Cc1nn(Cc2ccc(Br)cc2F)c(=O)c2ccccc12,0,0,True,,True,"[0.3,0.5)"
M_94a50f76871a6fb3,calibration,0.35294117647058826,M_744bcc8c4ef7c11d,CCCCCc1cc(O)cc(O)c1,1,0,True,,True,"[0.3,0.5)"
M_e1fbfb15b5b4a53b,calibration,0.25925925925925924,M_1293e1df5ac0730a,O=C1OC(=O)c2cccc3cccc1c23,1,0,True,,True,"[0,0.3)"
M_9f1f4766e22f0c54,calibration,0.3918918918918919,M_4c4ef49c38f58ec4,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_2647fbe3ac033f1c,calibration,0.27586206896551724,M_6f29a19c33efe45e,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,0,0,True,,True,"[0,0.3)"
M_31dccaa1d79acf9a,calibration,0.4482758620689655,M_7305530b40195586,CC(C)(C)c1ccc(O)cc1,1,0,True,,True,"[0.3,0.5)"
M_eee627650041ebd4,calibration,0.3125,M_a72b0a0a001bc95a,CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2,0,0,True,,True,"[0.3,0.5)"
M_ee7396b803c72c81,calibration,0.6226415094339622,M_4c9c9c8c56999749,O=C(O)CCC(=O)Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,3,True,,True,"[0.5,0.7)"
M_5e5c534be936d5cb,calibration,0.3484848484848485,M_879676364af780ba,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,0,0,True,,True,"[0.3,0.5)"
M_dac249e5e4e0324d,calibration,0.27906976744186046,M_6989ddaa81717c33,Cn1c(N)nc2[nH]cnc2c1=O,0,0,True,,True,"[0,0.3)"
M_9dd534cda9cb93b5,calibration,0.2647058823529412,M_74a37516f1885ca6,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0,0,True,,True,"[0,0.3)"
M_00dce3b50f702d44,calibration,0.78125,M_26d13530d02d2de2,CCCCOC(=O)c1ccccc1C(=O)OCCCC,0,25,True,,True,"[0.7,1]"
M_bb60d9237323eab9,calibration,0.4418604651162791,M_aea3687162773fe5,CCC(C)(C)c1ccc(O)c(C(C)(C)CC)c1,1,0,True,,True,"[0.3,0.5)"
M_499ef2fb7a3597bd,calibration,0.32,M_36fa2eafae00eae0,O=[N+]([O-])c1ccc(Oc2ccc(Cl)cc2Cl)cc1,1,0,True,,True,"[0.3,0.5)"
M_2122a519e628ae78,calibration,0.42424242424242425,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,cLogP,False,"[0.3,0.5)"
M_9df0f863ba2c6952,calibration,0.2702702702702703,M_a8daf8c5800683ab,c1ccc2ncccc2c1,0,0,True,,True,"[0,0.3)"
M_7bf69307cd0f4412,calibration,0.3,M_9103e594c120bb85,OCC(O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_c65140f4ef2a3f5a,calibration,0.2328767123287671,M_d184d59c80d98750,CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC,0,0,True,,False,"[0,0.3)"
M_efb7e52f92e714dd,calibration,0.43243243243243246,M_a78ec1128bf1e4a6,CC(=O)Oc1ccc(C)cc1,0,0,True,,True,"[0.3,0.5)"
M_f2f4c811a767aaa3,calibration,0.3235294117647059,M_98c90c7e65fad889,CCCCC1CCC(=O)O1,0,0,True,,True,"[0.3,0.5)"
M_ba273288e025a443,calibration,0.32142857142857145,M_73ec5e14f77a403c,COC(=O)c1ccccc1C(=O)O,0,0,False,TPSA;HBA,False,"[0.3,0.5)"
M_55901ac8ad563a30,calibration,0.42105263157894735,M_a87ed5c2aa28ed23,CC(=O)Nc1ccc(C(=O)O)cc1,0,0,True,,True,"[0.3,0.5)"
M_242591d8e2aaa9f6,calibration,0.40425531914893614,M_1859cb4d4a729e93,CCCCNS(=O)(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_489ab330caf57887,calibration,0.3148148148148148,M_3ab16016eeaee446,COc1cc2[nH]c(C)c(CCN3CCN(c4ccccc4)CC3)c2cc1OC,0,0,True,,True,"[0.3,0.5)"
M_4cd8abf8adfe4341,calibration,0.20689655172413793,M_569f88a53a37fd42,OCC(Br)CBr,0,0,True,,False,"[0,0.3)"
M_38704908c0253f9d,calibration,0.25333333333333335,M_27e044d577cc367f,CCOC(=O)COc1cc(-n2ncc(C(F)(F)F)c(C)c2=O)c(F)cc1Cl,0,0,True,,True,"[0,0.3)"
M_9c91de0a46f0501d,calibration,0.5151515151515151,M_b39b517a452b8b20,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,0,1,True,,True,"[0.5,0.7)"
M_06b42fead36ad586,calibration,0.375,M_5fedb4008109313c,c1ccc(C2CC2)c(OCC2=NCCN2)c1,0,0,True,,True,"[0.3,0.5)"
M_b3e361d587f54eaa,calibration,0.5925925925925926,M_45f0592230296cb8,CC(C)(C)CC(C)(C)c1ccc(O)cc1,1,1,False,cLogP,False,"[0.5,0.7)"
M_cd7abd12070d14fc,calibration,0.5087719298245614,M_85776994fbfa3562,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1,1,True,,True,"[0.5,0.7)"
M_c6151b37b859aff1,calibration,0.2727272727272727,M_84c1a1774fc72d02,Cc1c[nH]c2ccccc12,0,0,True,,True,"[0,0.3)"
M_1c2213a964c13ffc,calibration,0.45,M_6fb4cbeebf372106,c1ccc2cc3ccccc3cc2c1,1,0,True,,True,"[0.3,0.5)"
M_0a3f8fbf6a6351b1,calibration,0.3,M_6afdf610179609a7,CCOC(=O)c1ccc(C)cc1,0,0,True,,True,"[0.3,0.5)"
M_000b712b44f03c46,calibration,0.21875,M_46d694fb809364f9,C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)=C(C)C5=CCC(=O)O)c(CCC(=O)O)c4C)=C(C)C3=CC,0,0,True,,False,"[0,0.3)"
M_50e66cab2e161f82,calibration,0.35384615384615387,M_879676364af780ba,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,0,0,True,,True,"[0.3,0.5)"
M_6555303dd1f1729a,calibration,0.23529411764705882,M_1e1caaf18ed55dbf,CC1OC(=O)C(C)OC1=O,0,0,True,,False,"[0,0.3)"
M_d7bb100b76ae6a28,calibration,0.42857142857142855,M_97b3f02fe25eeeb1,Oc1ccc(-c2ccc(O)cc2)cc1,1,0,True,,True,"[0.3,0.5)"
M_7ee1f4b0fe7c2f8f,calibration,0.46153846153846156,M_fdb10e6b0c4171d1,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,1,0,False,TPSA;HBD;HBA,False,"[0.3,0.5)"
M_a21c4f64dcc59dd2,calibration,0.3333333333333333,M_d15476494a0d85af,C1CCCNCCC1,0,0,True,,True,"[0.3,0.5)"
M_e794bb73456d53e4,calibration,0.21428571428571427,M_f2e394232156ef1f,C1COCCN1,0,0,True,,False,"[0,0.3)"
M_411dab647dfdad7f,calibration,0.3508771929824561,M_549ebd7115a73ff2,O=[N+]([O-])c1ccc(C=Cc2ccc([N+](=O)[O-])cc2S(=O)(=O)O)c(S(=O)(=O)O)c1,0,0,False,molecular_weight;TPSA;HBD;HBA;rotatable_bonds;heavy_atoms,False,"[0.3,0.5)"
M_726d7220e034b496,calibration,0.39473684210526316,M_e8a5bbfafd232cb6,CC(=O)c1c(C)cc(C(C)(C)C)cc1C,0,0,True,,True,"[0.3,0.5)"
M_44c40e296526df3f,calibration,0.47058823529411764,M_2eb8f970c92a8ee2,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,1,0,True,,True,"[0.3,0.5)"
M_7270dafeaf3de2e5,calibration,0.3333333333333333,M_1293e1df5ac0730a,O=C1OC(=O)c2cccc3cccc1c23,1,0,True,,True,"[0.3,0.5)"
M_f41f35086f82f769,calibration,0.7090909090909091,M_8b1b894f89b5282c,CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,0,2,False,molecular_weight;cLogP;TPSA;HBD;HBA;heavy_atoms,False,"[0.7,1]"
M_70cc0081352c068c,calibration,0.36666666666666664,M_5464dd1c03231261,O=c1c2ccccc2oc2ccccc12,0,0,True,,True,"[0.3,0.5)"
M_bf6f20f32157b127,calibration,0.8163265306122449,M_d9041972c1d141de,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,0,1,True,,True,"[0.7,1]"
M_65698dbdfcd8e491,calibration,0.5384615384615384,M_fc1ce0e6f9563286,Oc1ccc(OCc2ccccc2)cc1,1,2,True,,True,"[0.5,0.7)"
M_345f93d7eab9ee88,calibration,0.23529411764705882,M_90fb0b18746bbeaf,Cc1cc(O)c2c(O)c3c(O)cccc3cc2c1,1,0,True,,False,"[0,0.3)"
M_199c63b47e3551b2,calibration,0.2413793103448276,M_1dd4664c4c3a0f16,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1,0,0,True,,False,"[0,0.3)"
M_64a33a12272d3777,calibration,0.375,M_fa9e7e448478954e,CC(C)(C)CC(C)(C)c1ccc(OCCO)cc1,1,0,True,,True,"[0.3,0.5)"
M_0b1fdea4d186ffd3,calibration,0.2413793103448276,M_38393e56ed623630,CC(C)(C)c1ccc(C=O)cc1,0,0,True,,False,"[0,0.3)"
M_caa227bf8d0a8a86,calibration,0.28888888888888886,M_98babf13e4f7d7fa,c1ccc(CCCc2ccncc2)cc1,1,0,True,,True,"[0,0.3)"
M_f2e4a11561daee03,calibration,0.5106382978723404,M_66a38e366253d497,COC1=CC(=O)OC(C=Cc2ccccc2)C1,0,1,True,,True,"[0.5,0.7)"
M_4bd34584bbf7f155,calibration,0.32608695652173914,M_5f25389ce1fe2337,CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,1,0,True,,True,"[0.3,0.5)"
M_c25bed65e12d1007,calibration,0.4117647058823529,M_4fb4de7213496d32,CC(C)c1ccc(C#N)cc1,0,0,True,,True,"[0.3,0.5)"
M_6da69f754be3fbd2,calibration,0.4482758620689655,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,cLogP,False,"[0.3,0.5)"
M_f3c7f5e069407204,calibration,0.25,M_b6448bb14fdfaf1e,C=C(C)C1C=CC(C)C(=O)C1,0,0,True,,False,"[0,0.3)"
M_5151144794cc253d,calibration,0.44680851063829785,M_ad20bdc18825f5e0,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,0,0,True,,True,"[0.3,0.5)"
M_ee3312fba57f4028,calibration,0.28,M_129dc49ef4ab93f0,c1cc[n+]2c(c1)-c1cccc[n+]1CC2,0,0,True,,True,"[0,0.3)"
M_2cf3f5551a907565,calibration,0.39473684210526316,M_d6f378adb9799352,CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O,1,0,True,,True,"[0.3,0.5)"
M_b07e57b2abbd1d07,calibration,0.2647058823529412,M_12a220cc064a52ab,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0,0,True,,True,"[0,0.3)"
M_e51dff98213220d8,calibration,0.35714285714285715,M_da8f08afbbddb678,Cc1ccc(C)cc1,0,0,True,,True,"[0.3,0.5)"
M_daf2cfd3a6ecc8d3,calibration,0.6,M_6c1443c8d080bfb7,CCOc1ccc(NC(C)=O)cc1,0,4,True,,True,"[0.5,0.7)"
M_2c973beee7710234,calibration,0.3541666666666667,M_0bb4b6815422bd6e,CCN(CC)C(C)CN1c2ccccc2Sc2ccccc21,0,0,True,,True,"[0.3,0.5)"
M_9f54cfd328b41dc0,calibration,0.21505376344086022,M_3102ab320ef3a99f,COC(=O)C1(C)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,0,0,True,,False,"[0,0.3)"
M_9cdf112560c12d9d,calibration,0.2903225806451613,M_9021ef69faffdceb,CCCC(C)CO,0,0,True,,True,"[0,0.3)"
M_424ec3dfed069438,calibration,0.48717948717948717,M_47a369e35f684267,O=C(O)c1cccc(C(F)(F)F)c1,0,0,True,,True,"[0.3,0.5)"
M_4dc74a450466dd03,calibration,0.36666666666666664,M_b1cef776bea87f25,Clc1ccc(C(Cl)(Cl)Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_7a9dabad9098fb64,calibration,0.6060606060606061,M_4c4ef49c38f58ec4,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,0,2,True,,True,"[0.5,0.7)"
M_18cc1afc9daa59b6,calibration,0.5769230769230769,M_dee097a2f3d7e55e,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0,1,True,,True,"[0.5,0.7)"
M_45488c918a9af7e4,calibration,0.3333333333333333,M_d50f62accfe5d679,Oc1oc(O)c2c1CC=CC2,0,0,True,,True,"[0.3,0.5)"
M_69cdb7a3ab1af640,calibration,0.29411764705882354,M_d50f62accfe5d679,Oc1oc(O)c2c1CC=CC2,0,0,True,,True,"[0,0.3)"
M_dde82b371c048344,calibration,0.40540540540540543,M_a7aea03dd83d5ed3,Cc1ccc2ccc3cccc4ccc1c2c34,1,0,True,,True,"[0.3,0.5)"
M_ef238ff6c9e68913,calibration,0.7083333333333334,M_d6f378adb9799352,CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O,1,5,False,cLogP,False,"[0.7,1]"
M_829b99b86c2b1e83,calibration,0.35135135135135137,M_53b33481e3f75206,CC(C)COC(=O)C(C)C,0,0,True,,True,"[0.3,0.5)"
M_e1616d8216f64af7,calibration,0.21212121212121213,M_e4dc0eada9af64df,O=C1CCCCCN1,0,0,True,,False,"[0,0.3)"
M_d3c4a9831370b43d,calibration,0.2777777777777778,M_5f25389ce1fe2337,CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,1,0,True,,True,"[0,0.3)"
M_ccadea9e87bc22c3,calibration,0.25,M_a6d4ca142da88c6f,CC(=O)OC12COC1CC(O)C1(C)C(=O)C(=O)C3C(C)C(OC(=O)C(O)C(NC(=O)OC(C)(C)C)c4ccccc4)CC(O)(C(OC(=O)c4ccccc4)C21)C3(C)C,1,0,False,ring_count,False,"[0,0.3)"
M_b60a8515076fe1c5,calibration,0.2894736842105263,M_077bbdb2bfb17f68,CC12C(=O)OC(=O)C1(C)C1CCC2O1,1,0,True,,True,"[0,0.3)"
M_03eb91fce15674f1,calibration,0.48936170212765956,M_d67d24154ef90c27,CC=CC=NNC(=O)c1ccncc1,0,0,True,,True,"[0.3,0.5)"
M_d411b377c03bbabd,calibration,0.5,M_71b7b84717404168,Nc1ccc2cc3ccccc3cc2c1,1,1,True,,True,"[0.5,0.7)"
M_4c40b47be499923b,calibration,0.30612244897959184,M_e81b776ccb59056c,CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C,1,0,True,,True,"[0.3,0.5)"
M_fa1c4aa7626d0629,calibration,0.41935483870967744,M_d104d2f4fca3f957,CN(C)c1ccc(N)cc1,1,0,True,,True,"[0.3,0.5)"
M_c8d04e37baf052e0,calibration,0.5348837209302325,M_7ab98b21d7768767,CCC(C(=O)OCCN(CC)CC)c1ccccc1,0,2,True,,True,"[0.5,0.7)"
M_ad87086efc8e887e,calibration,0.3333333333333333,M_e008fd7a03ff240f,CCC1(C)CC(=O)NC(=O)C1,0,0,True,,True,"[0.3,0.5)"
M_bb7e16201de45ca3,calibration,0.5,M_b6bba8f3a91254b0,Oc1c(Br)cc(Br)cc1Br,1,1,True,,True,"[0.5,0.7)"
M_40f7dd8990bbbf79,calibration,0.3333333333333333,M_c388e55219dce9a1,Brc1c(Br)c(Br)c(Br)c(Br)c1Br,0,0,True,,True,"[0.3,0.5)"
M_e79090b47165c7db,calibration,0.40540540540540543,M_145337c1b569bacc,NC(CCC(=O)O)C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_e16d602c9c76a63a,calibration,0.5714285714285714,M_61b1d7a5005fd192,Nc1ccc(N)cc1,1,2,True,,True,"[0.5,0.7)"
M_de7f42a51ff9dd07,calibration,0.5,M_10ce1c6816c15bb8,CC(=O)OCc1ccccc1,0,1,True,,True,"[0.5,0.7)"
M_4917920d5afe2dc0,calibration,0.3333333333333333,M_3f5d5a797945beb3,OCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_3cc6d4c06b4096fa,calibration,0.43636363636363634,M_9af4c2f13078f63b,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_5a1139024390e5e5,calibration,0.43243243243243246,M_748fe0e541dee128,Cc1ccccc1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_595182e98c3809ac,calibration,0.6822429906542056,M_fdecc63741126be0,COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,0,3,False,molecular_weight;HBA;heavy_atoms,False,"[0.5,0.7)"
M_afa874cd1c6dd21e,calibration,0.3373493975903614,M_af3731b2bbdb8129,CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,0,0,True,,True,"[0.3,0.5)"
M_9c54e96f732a05a1,calibration,0.38461538461538464,M_61ae95a8abb0cc26,COC(=O)CCc1ccc(OCC(O)CNC(C)C)cc1,0,0,True,,True,"[0.3,0.5)"
M_ae9706a5e2c3920a,calibration,0.5151515151515151,M_541b4faa6612429e,O=C(O)c1ccc(Cl)cc1Cl,0,1,True,,True,"[0.5,0.7)"
M_4404defa6d68c2fa,calibration,0.46938775510204084,M_0e72649b9a0345e2,CCCCCCOC(=O)c1cccnc1,0,0,True,,True,"[0.3,0.5)"
M_1b49688d27d46ac5,calibration,0.2682926829268293,M_b6448bb14fdfaf1e,C=C(C)C1C=CC(C)C(=O)C1,0,0,True,,True,"[0,0.3)"
M_043b92e2cb3be3b5,calibration,0.5652173913043478,M_d6ecae49e4e17c17,COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,0,1,True,,True,"[0.5,0.7)"
M_cefe8a6e15c7d51a,calibration,0.37142857142857144,M_9db88c05897ab8e4,CCOC(=O)CC(C)=O,0,0,True,,True,"[0.3,0.5)"
M_48ab449e041b1742,calibration,0.22857142857142856,M_c549ebe3eb6de863,CC1CCC2CC1C2(C)C,0,0,True,,False,"[0,0.3)"
M_5aa1e1d0fdf4e845,calibration,0.23529411764705882,M_11821d89fd7d01c5,CC1CCC(=O)O1,0,0,True,,False,"[0,0.3)"
M_187c9de6598204e3,calibration,0.27906976744186046,M_9168cc645714b98c,CCC(C)(CCCC(C)C)OC(C)=O,0,0,True,,True,"[0,0.3)"
M_9e9628a9ac16351b,calibration,0.32727272727272727,M_8bc5eb4d686ab9c8,COc1cc(CC(C)C)cc(OC)c1OC,0,0,True,,True,"[0.3,0.5)"
M_cb51ccd748b95da3,calibration,0.4626865671641791,M_dd366f2795eefed3,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,1,0,True,,True,"[0.3,0.5)"
M_79149acd85202b3f,calibration,0.5932203389830508,M_5de504aeb753baee,CN=C(C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0,1,True,,True,"[0.5,0.7)"
M_70557db4977c6eb8,calibration,0.5079365079365079,M_ade8ae778452f413,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,1,1,True,,True,"[0.5,0.7)"
M_e1ef5567ed96e032,calibration,0.3258426966292135,M_ade8ae778452f413,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,1,0,False,cLogP,False,"[0.3,0.5)"
M_1312c6d9671a3dda,calibration,0.5384615384615384,M_e008fd7a03ff240f,CCC1(C)CC(=O)NC(=O)C1,0,1,True,,True,"[0.5,0.7)"
M_96b1d98ca6ac6de2,calibration,0.2807017543859649,M_a64a232a02ba60bc,CCCCCCOc1ccccc1C(=O)O,0,0,True,,True,"[0,0.3)"
M_4901fabe2cec8276,calibration,0.3442622950819672,M_03aac39ec76c7202,CC(=O)Nc1ccc(OCC(O)CNC(C)C)cc1,0,0,True,,True,"[0.3,0.5)"
M_ce2590cc8d256557,calibration,0.36538461538461536,M_7ab98b21d7768767,CCC(C(=O)OCCN(CC)CC)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_f0e2bfc5c28c789a,calibration,0.21739130434782608,M_15c82fd7a36b1268,CC(C)=CC(C)(C)C,0,0,True,,False,"[0,0.3)"
M_32eff759c29534c2,calibration,0.2608695652173913,M_e008fd7a03ff240f,CCC1(C)CC(=O)NC(=O)C1,0,0,True,,True,"[0,0.3)"
M_db7a4b45e3ced1c0,calibration,0.42424242424242425,M_18b04a84f021ef00,OC1CCCc2ccccc21,0,0,True,,True,"[0.3,0.5)"
M_100cc3b7c5c04b2e,calibration,0.35294117647058826,M_e24a724dfd7dc901,Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O,0,0,True,,True,"[0.3,0.5)"
M_d8b6a46c60eaf803,calibration,0.5555555555555556,M_e7ffd4d828064019,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1,0,4,True,,True,"[0.5,0.7)"
M_3a4a70bf8734af4f,calibration,0.6376811594202898,M_54262ebed4427d2f,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1,2,True,,True,"[0.5,0.7)"
M_38e62f91f7de5fa8,calibration,0.28125,M_9de226c3be91a310,Nc1[nH]c(=O)ncc1F,0,0,True,,True,"[0,0.3)"
M_b32bbac781dcbca5,calibration,0.52,M_87c43cfe895b099d,O=C(O)CCCc1ccc(N(CCCl)CCCl)cc1,0,1,True,,True,"[0.5,0.7)"
M_33c3c1b5983dad66,calibration,0.58,M_a46f45358ba0dff5,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,0,1,True,,True,"[0.5,0.7)"
M_30e49523571ec31e,calibration,0.38095238095238093,M_47a369e35f684267,O=C(O)c1cccc(C(F)(F)F)c1,0,0,True,,True,"[0.3,0.5)"
M_cd5b9febd8ef8581,calibration,0.4074074074074074,M_249e43f020375ce2,CC(=O)CC(C)(C)O,0,0,True,,True,"[0.3,0.5)"
M_2c72a03ad2083b8b,calibration,0.3888888888888889,M_f95e04da6ad8197d,O=S(=O)(O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_dc3fb2b189905da7,calibration,0.2857142857142857,M_e76813f554ee91dd,CCC(C)c1ccc(O)cc1,1,0,True,,True,"[0,0.3)"
M_0663c128b707d725,calibration,0.2857142857142857,M_e008fd7a03ff240f,CCC1(C)CC(=O)NC(=O)C1,0,0,True,,True,"[0,0.3)"
M_36804d9ced02e2ac,calibration,0.15555555555555556,M_622b510664ec34a5,CC1C2CC(CC2C2CCCC(O)C2)C1(C)C,1,0,True,,False,"[0,0.3)"
M_6f18f7da3fbec434,calibration,0.4166666666666667,M_207743a6c42d7178,CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,1,0,True,,True,"[0.3,0.5)"
M_d0f7bcb9ff12b417,calibration,0.42857142857142855,M_5fedb4008109313c,c1ccc(C2CC2)c(OCC2=NCCN2)c1,0,0,True,,True,"[0.3,0.5)"
M_c5a5173264a9d3f8,calibration,0.3409090909090909,M_40f8d3ff8f5753a3,CCc1cccc(O)c1,0,0,True,,True,"[0.3,0.5)"
M_8304df7868cc8ad6,calibration,0.4166666666666667,M_af65266340c2de7b,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(O)CCC12,0,0,True,,True,"[0.3,0.5)"
M_1556d9e59de737bd,calibration,0.42424242424242425,M_bd4cc5bbe947da1b,C=C(C)C(=O)OCCOC(=O)C(=C)C,0,0,True,,True,"[0.3,0.5)"
M_4c66f4df27a69911,calibration,0.2391304347826087,M_6c9211c9bde17890,Cc1cccc(N)n1,0,0,True,,False,"[0,0.3)"
M_f187620e22f5eda4,calibration,0.4857142857142857,M_bcedc582b9c4b941,O=C(O)C=Cc1ccc(C=CC(=O)O)cc1,0,0,True,,True,"[0.3,0.5)"
M_7162b2b36c483d16,calibration,0.40789473684210525,M_64048eabf396d932,CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1,1,0,True,,True,"[0.3,0.5)"
M_d4b9602f5a9d0c85,calibration,0.2978723404255319,M_68777253c90201db,O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O,1,0,True,,True,"[0,0.3)"
M_34e2948ac997e010,calibration,0.5294117647058824,M_6bf825e76294f255,O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0,1,True,,True,"[0.5,0.7)"
M_9cac6edef83cf9a5,calibration,0.3333333333333333,M_d29de9b2993364ed,CC(=O)c1ccccc1O,0,0,True,,True,"[0.3,0.5)"
M_2e3f8508df2a4f09,calibration,0.25,M_c81985d667bb4e97,C=C(C)OC(C)=O,0,0,True,,False,"[0,0.3)"
M_82e96bbd1e4622b5,calibration,0.2564102564102564,M_b6448bb14fdfaf1e,C=C(C)C1C=CC(C)C(=O)C1,0,0,True,,True,"[0,0.3)"
M_b0818422dc5b5f9e,calibration,0.25806451612903225,M_e008fd7a03ff240f,CCC1(C)CC(=O)NC(=O)C1,0,0,True,,True,"[0,0.3)"
M_30b07a9bb20ace46,calibration,0.5142857142857142,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,1,False,cLogP;HBD,False,"[0.5,0.7)"
M_2e3052a7dcb2c2ce,calibration,0.4807692307692308,M_9af4c2f13078f63b,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_cd9920599c551bab,calibration,0.5416666666666666,M_93a927ebde72a386,Cc1cc(O)ccc1O,0,5,True,,True,"[0.5,0.7)"
M_0513da8cec58d8f7,calibration,0.5652173913043478,M_e76813f554ee91dd,CCC(C)c1ccc(O)cc1,1,3,True,,True,"[0.5,0.7)"
M_d9234bb18ade63a3,calibration,0.19801980198019803,M_42eaa6c1f49b8cde,COc1ccc2c(=O)c(C)c(-c3ccccc3)oc2c1CN(C)C,0,0,True,,False,"[0,0.3)"
M_2577b97c27e10d71,calibration,0.5666666666666667,M_ade8ae778452f413,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,1,1,True,,True,"[0.5,0.7)"
M_cf398d5aa273c0ef,calibration,0.56,M_a46f45358ba0dff5,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,0,1,True,,True,"[0.5,0.7)"
M_8cd64e115e76ec5f,calibration,0.5087719298245614,M_b8cf4f9c47dc6759,C#CC1(O)CCC2C3CCC4=CCCCC4C3CCC21C,1,1,True,,True,"[0.5,0.7)"
M_20148d1ede780552,calibration,0.3076923076923077,M_8c01816a0ad2be3b,CCCCC(CC)COC(C)=O,0,0,True,,True,"[0.3,0.5)"
M_736e4db61a93eb1c,calibration,0.6,M_da39a92221fb5a84,COc1cc(C2c3cc4c(cc3C(O)C3COC(=O)C23)OCO4)cc(OC)c1O,1,2,False,ring_count,False,"[0.5,0.7)"
M_a5c3695a320acedd,calibration,0.6923076923076923,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,1,False,cLogP,False,"[0.5,0.7)"
M_e36b66a9146ed318,calibration,0.35294117647058826,M_d5ff2591f8295a49,C1CCC(SSC2CCCCC2)CC1,0,0,True,,True,"[0.3,0.5)"
M_0bec675232995dba,calibration,0.6,M_d95756cf95d39df6,O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21,0,1,True,,True,"[0.5,0.7)"
M_7a7df525478c8dac,calibration,0.30434782608695654,M_7a60201c12a9f84e,CC1OCCC1=O,0,0,True,,True,"[0.3,0.5)"
M_f3f5dca994a2c1a3,calibration,0.2826086956521739,M_426cc39cd89204c8,CC(=O)SCC(CC(=O)c1ccc(C)cc1)C(=O)O,0,0,True,,True,"[0,0.3)"
M_80019fe2a8f929b0,calibration,0.5483870967741935,M_a3edc1672f8bc116,ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,1,1,True,,True,"[0.5,0.7)"
M_aa83d5a4a89bc296,calibration,0.5454545454545454,M_ad20bdc18825f5e0,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,0,1,True,,True,"[0.5,0.7)"
M_9bca7a69dc5ed060,calibration,0.4888888888888889,M_7437d2f84f728293,Clc1ccc2nsnc2c1NC1=NCCN1,0,0,True,,True,"[0.3,0.5)"
M_90a0902dcd5e7b7c,calibration,0.24,M_012cd19ac4fdbdfc,CC(C)(N)C#N,0,0,True,,False,"[0,0.3)"
M_2ef4c4e022fb4dfe,calibration,0.4090909090909091,M_ab89ca6995a541a0,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,0,0,True,,True,"[0.3,0.5)"
M_1a57e48d097305fc,calibration,0.5217391304347826,M_b39b517a452b8b20,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,0,1,True,,True,"[0.5,0.7)"
M_38d3ee408875e160,calibration,0.8409090909090909,M_9388477b7f8aef94,CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCCO)c(I)c(C(=O)NCC(O)CO)c1I,0,3,False,molecular_weight;TPSA;HBD;HBA;rotatable_bonds;heavy_atoms,False,"[0.7,1]"
M_78b475a0616a646b,calibration,0.5,M_65b27c45acca684e,CCCCCCCCC=CCCCCCCCC(=O)OCC,0,1,True,,True,"[0.5,0.7)"
M_242a32f898dca595,calibration,0.8048780487804879,M_097bbc7967b3e9f8,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,1,2,True,,True,"[0.7,1]"
M_7d69cd79cba338f6,calibration,0.28,M_42229333bfb19a12,CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C,0,0,True,,True,"[0,0.3)"
M_4c65e168f159b5fc,calibration,0.3380281690140845,M_879676364af780ba,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,0,0,True,,True,"[0.3,0.5)"
M_afb59c516b9039ad,calibration,0.6086956521739131,M_cdc327033eeea935,O=C(O)Cc1ccccc1,0,8,True,,True,"[0.5,0.7)"
M_456bd8770ec284e9,calibration,0.35,M_6fb4cbeebf372106,c1ccc2cc3ccccc3cc2c1,1,0,True,,True,"[0.3,0.5)"
M_2effe39ff5295105,calibration,0.625,M_8e08b8e39fbc5abd,O=C(O)C(O)c1ccccc1,0,3,True,,True,"[0.5,0.7)"
M_8cdfcd7b604185b8,calibration,0.35714285714285715,M_3f53fcefd251a412,O=C1C=CC(=O)O1,0,0,True,,True,"[0.3,0.5)"
M_2f1639497332f82f,calibration,0.3157894736842105,M_64f5e1299b87dcde,CCc1ccc(CC)cc1,0,0,True,,True,"[0.3,0.5)"
M_c1e70822ca354564,calibration,0.34615384615384615,M_e008fd7a03ff240f,CCC1(C)CC(=O)NC(=O)C1,0,0,True,,True,"[0.3,0.5)"
M_c9797f751bed0ef2,calibration,0.3148148148148148,M_8177f0888bc2cf72,Nc1ccc(S(=O)(=O)Nc2nccs2)cc1,0,0,True,,True,"[0.3,0.5)"
M_6bd87986ad1796cc,calibration,0.43478260869565216,M_b7f99314648fcbf4,O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,1,0,True,,True,"[0.3,0.5)"
M_a211f11b68461d7f,calibration,0.32558139534883723,M_373fa2afecd0d979,O=C(O)CCNC(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_83d78eb4b0eae9c8,calibration,0.2558139534883721,M_ed40b30eba977fcc,Oc1ccccc1F,0,0,True,,True,"[0,0.3)"
M_6a5a91bd4971ed00,calibration,0.2857142857142857,M_c664efe74c39e098,Cc1cccnc1,0,0,True,,True,"[0,0.3)"
M_05784e2ddd36e417,calibration,0.5294117647058824,M_188a599d74416a70,ClCc1ccccc1,0,7,True,,True,"[0.5,0.7)"
M_018766442b26e348,calibration,0.3170731707317073,M_401695dc61192ba9,Oc1ccc(Cl)cc1C1CCCC1,1,0,True,,True,"[0.3,0.5)"
M_c62c8858c8b2efcb,calibration,0.21978021978021978,M_b9919b9b106bf3d4,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0,0,True,,False,"[0,0.3)"
M_4a4942d48199d515,calibration,0.34782608695652173,M_e8c520ba3a293f6a,C=COCCOCCOC=C,0,0,True,,True,"[0.3,0.5)"
M_91fb2f8c70ba4433,calibration,0.3090909090909091,M_fff3f614174baea1,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,0,0,True,,True,"[0.3,0.5)"
M_9e8dcf5d557eade7,calibration,0.2524271844660194,M_3687f4fb15ba3d75,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1,0,0,False,molecular_weight;cLogP;rotatable_bonds;heavy_atoms,False,"[0,0.3)"
M_c56660713cd561d5,calibration,0.43137254901960786,M_236d10020df5e5a5,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,0,0,True,,True,"[0.3,0.5)"
M_3ef0f72fbe0d7805,calibration,0.1875,M_21a5e7cbdf82178c,CN1CCOCC1,0,0,True,,False,"[0,0.3)"
M_29a5cadf3184f077,calibration,0.15151515151515152,M_f17354c378e47218,C1=CC2C3C=CC(C3)C2C1,0,0,True,,False,"[0,0.3)"
M_a323cc265d04ef6c,calibration,0.36538461538461536,M_db70f933df9972b9,CCCN(CCC)c1c([N+](=O)[O-])cc(S(C)(=O)=O)cc1[N+](=O)[O-],0,0,True,,True,"[0.3,0.5)"
M_cd3d5f9a84ef65b8,calibration,0.32653061224489793,M_a4ce72a41a1c7b23,COC(=O)C=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(=O)O,0,0,True,,True,"[0.3,0.5)"
M_6ae45f433b24d674,calibration,0.2647058823529412,M_e008fd7a03ff240f,CCC1(C)CC(=O)NC(=O)C1,0,0,True,,True,"[0,0.3)"
M_f8b3615d9555d19e,calibration,0.6071428571428571,M_e1010efe413a2631,CCOC(=O)c1ccccc1,0,11,True,,True,"[0.5,0.7)"
M_312515f80564a95c,calibration,0.4666666666666667,M_b0ee9477e392ec9b,COc1c2occc2cc2ccc(=O)oc12,0,0,True,,True,"[0.3,0.5)"
M_928b59c2a28e6a58,calibration,0.5,M_8eb276ceb9ae3906,c1ccc2cnncc2c1,0,1,True,,True,"[0.5,0.7)"
M_fb71f2bbd881a376,calibration,0.24324324324324326,M_69c1480e0722ad89,O=C1CCCc2ccccc21,0,0,True,,False,"[0,0.3)"
M_2e8793702d8292a5,calibration,0.4230769230769231,M_28fc66992c93b32d,Oc1ccc(Cl)c(Cl)c1Cl,1,0,True,,True,"[0.3,0.5)"
M_c417fad5099772ce,calibration,0.7666666666666667,M_681e27335161397b,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1,1,1,True,,True,"[0.7,1]"
M_4c79556cc624f23a,calibration,0.38636363636363635,M_6377bb0a56ce5050,CC(C)OC(=O)COc1ccc(Cl)cc1Cl,0,0,True,,True,"[0.3,0.5)"
M_a1d3a0af8d91ebf6,calibration,0.5588235294117647,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,1,False,cLogP;HBD,False,"[0.5,0.7)"
M_dd3d2c15cfcb9575,calibration,0.08333333333333333,M_d19090d43acaa699,BrCBr,0,0,True,,False,"[0,0.3)"
M_67ff2f4909b4b142,calibration,0.3387096774193548,M_d5994aff77471a8f,CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(C(=O)O)C(OC2OC(CO)C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O)C2NC(C)=O)C(O)C1O,0,0,False,cLogP,False,"[0.3,0.5)"
M_e8b30b2caffd7203,calibration,0.35714285714285715,M_cd6fbb7e874f775d,Oc1ccc(O)cc1,0,0,True,,True,"[0.3,0.5)"
M_0026890506bc5d25,calibration,0.3870967741935484,M_47f471619cd3968b,CC1NCCOC1c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_7f4aa33b0f45bc71,calibration,0.17073170731707318,M_7318e67798b781ea,Cc1cccc(C(=O)O)c1O,0,0,True,,False,"[0,0.3)"
M_be64dd2a711546b3,calibration,0.38461538461538464,M_3cbf85009f9b66d4,O=c1c(O)c(O)c1=O,0,0,True,,True,"[0.3,0.5)"
M_0d73e704c619b17b,calibration,0.47058823529411764,M_cd6fbb7e874f775d,Oc1ccc(O)cc1,0,0,True,,True,"[0.3,0.5)"
M_b1e5c5f87f63970e,calibration,0.3617021276595745,M_775693569b15a6f5,CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(O)=NO)CC(C)C,0,0,False,TPSA;HBD,False,"[0.3,0.5)"
M_543ebf054932ec2d,calibration,0.5609756097560976,M_b017fb700c41c390,CN1C2CCC1CC(OC(=O)C(O)c1ccccc1)C2,0,2,True,,True,"[0.5,0.7)"
M_4512a4e575992453,calibration,0.4411764705882353,M_b755fd509ad8611f,O=C(O)CCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_072abd367d2800e1,calibration,0.36065573770491804,M_eb9e5f8601e851ee,CCn1cc(C(=O)O)c(=O)c2cc3c(cc21)OCO3,0,0,True,,True,"[0.3,0.5)"
M_7d1740efe11bdb03,calibration,0.2916666666666667,M_c5b7f3881949452b,O=C1CCC(C(=O)NC2CC2c2ccccc2)N1,0,0,True,,True,"[0,0.3)"
M_8a3304e9cff110d2,calibration,0.28,M_c72d8472ed2ea4a4,N#CC1(N=NC2(C#N)CCCCC2)CCCCC1,0,0,True,,True,"[0,0.3)"
M_aae441076017776b,calibration,0.3783783783783784,M_e8e1b5299b8c753e,CCC1(c2ccccc2)NC(=O)N(C)C1=O,0,0,True,,True,"[0.3,0.5)"
M_930c0817a9f576af,calibration,0.3,M_51c69eb6e3cd12cd,CC(=O)OC(C)(C)C,0,0,True,,True,"[0.3,0.5)"
M_afb64d4dd3d69b6a,calibration,0.2,M_a8daf8c5800683ab,c1ccc2ncccc2c1,0,0,True,,False,"[0,0.3)"
M_f9fbd1ad19e87f14,calibration,0.24210526315789474,M_04c814d385e8f5cf,CCCCCCCCCC(=O)OC1CCC2C3CC=C4CC(=O)CCC4C3CCC12C,0,0,True,,False,"[0,0.3)"
M_ec6981c2500d0a31,calibration,0.5,M_9ffa7b80c0a82b9b,CCCCOC(=O)c1ccccc1,0,1,True,,True,"[0.5,0.7)"
M_a7301a22f6e9a23b,calibration,0.4,M_b28b4cedd6f6e4fb,O=C(O)c1c2ccccc2cc2ccccc12,0,0,True,,True,"[0.3,0.5)"
M_96226ba065521a24,calibration,0.25,M_6131e6ef70a37771,O=Cc1ccccc1C=O,1,0,True,,False,"[0,0.3)"
M_966c4756568ce338,calibration,0.3333333333333333,M_ef722fb05fe93948,CCN(CC)C(=O)c1cccnc1,0,0,True,,True,"[0.3,0.5)"
M_06db4b6cb0949cb6,calibration,0.6428571428571429,M_483e595c734f33e7,CC(CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,0,1,True,,True,"[0.5,0.7)"
M_b2dbfad259954202,calibration,0.358974358974359,M_18b04a84f021ef00,OC1CCCc2ccccc21,0,0,True,,True,"[0.3,0.5)"
M_7ad4570e274b253e,calibration,0.4520547945205479,M_838ae29c232e277c,C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,0,0,True,,True,"[0.3,0.5)"
M_6752983ad11a4ae2,calibration,0.5357142857142857,M_d95756cf95d39df6,O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21,0,1,True,,True,"[0.5,0.7)"
M_eff858d778beecc6,calibration,0.43333333333333335,M_5436efd2c32d3c39,COC(=O)c1ccccc1C(=O)OC,0,0,True,,True,"[0.3,0.5)"
M_ff4ce74394b03c34,calibration,0.5,M_dee097a2f3d7e55e,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0,1,True,,True,"[0.5,0.7)"
M_7d6deca5e582df4c,calibration,0.4067796610169492,M_255d2a14dd831fe2,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,1,0,True,,True,"[0.3,0.5)"
M_f71ebe3cd893022e,calibration,0.576271186440678,M_684c8acd1876aaa2,O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21,1,1,True,,True,"[0.5,0.7)"
M_9c529de7d8a3579c,calibration,0.5,M_69f42916e639ef2c,COc1ccc(OC)cc1,0,1,True,,True,"[0.5,0.7)"
M_51a13d1b35ce8429,calibration,0.5333333333333333,M_d9041972c1d141de,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,0,3,True,,True,"[0.5,0.7)"
M_dc0fe5259b2b79cd,calibration,0.5,M_9af4c2f13078f63b,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,0,1,True,,True,"[0.5,0.7)"
M_539fcfc4df04b5a7,calibration,0.6,M_42d675b06e0f7818,CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,0,1,True,,True,"[0.5,0.7)"
M_be311152625242b8,calibration,0.9705882352941176,M_f0aee7a83e19d05e,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,0,5,True,,True,"[0.7,1]"
M_dabb3f41137ed1bb,calibration,0.5,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,1,True,,True,"[0.5,0.7)"
M_35be47f042d874ec,calibration,0.3157894736842105,M_c1b43fb4f5dfe082,Cc1ccccc1C,0,0,True,,True,"[0.3,0.5)"
M_f039d5ed15144784,calibration,0.38636363636363635,M_f1493e50edd0b7f9,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1,1,0,True,,True,"[0.3,0.5)"
M_61c96d6d746baa84,calibration,0.6060606060606061,M_f1ff0caf80e9fab4,CC(C)(C)c1ccc(OCC2CO2)cc1,0,1,True,,True,"[0.5,0.7)"
M_29d79d9a79fc1c35,calibration,0.4864864864864865,M_b39b517a452b8b20,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,0,0,True,,True,"[0.3,0.5)"
M_edbd4e42ebc64764,calibration,0.38461538461538464,M_7af636d52dc38439,COC(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_e17aa998c95141b4,calibration,0.34615384615384615,M_6d68ea346a2030cf,NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4F)c3c2Cl)CC12CC2,0,0,True,,True,"[0.3,0.5)"
M_aa4a32a673dd90fc,calibration,0.8032786885245902,M_bc282ca291729f2a,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O)CC1O,1,3,True,,True,"[0.7,1]"
M_bf13bb3ae9314b43,calibration,0.3684210526315789,M_d137ad00add52107,CC(C)C(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_527901e2c42c2246,calibration,0.3161290322580645,M_8b1b894f89b5282c,CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,0,0,False,molecular_weight;TPSA;HBD;HBA;rotatable_bonds;heavy_atoms,False,"[0.3,0.5)"
M_c779f72fa45391ec,calibration,0.3225806451612903,M_6737d103003489e0,CCN(CC)CCNC(=O)COc1ccc(OC)cc1,0,0,True,,True,"[0.3,0.5)"
M_537909939d972fe3,calibration,0.3333333333333333,M_f47f7740868eb234,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_6a5af6e5300517ae,calibration,0.46511627906976744,M_207743a6c42d7178,CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,1,0,True,,True,"[0.3,0.5)"
M_6687c6375359e096,calibration,0.5714285714285714,M_b1cef776bea87f25,Clc1ccc(C(Cl)(Cl)Cl)cc1,0,1,True,,True,"[0.5,0.7)"
M_fb0d4177384e6f8c,calibration,0.3728813559322034,M_74a37516f1885ca6,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_b646c3736ff5b11f,calibration,0.4444444444444444,M_f6e4d9aafee52859,NC(=O)OCCCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_d86cdb1f75bfb8d0,calibration,0.7,M_7bb0415c98ac6e17,CN(C)Cc1ccccc1,0,2,True,,True,"[0.7,1]"
M_40a8463c2f608f41,calibration,0.4444444444444444,M_9af4c2f13078f63b,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_69c5faee86ea9f38,calibration,0.42105263157894735,M_770d5bcfb67938e4,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC,0,0,True,,True,"[0.3,0.5)"
M_5bb3f61fdc104d38,calibration,0.42857142857142855,M_b8f55433bd191e49,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0,0,True,,True,"[0.3,0.5)"
M_9a420f6df288969a,calibration,0.4,M_30a0a73c3d57097e,O=C1CC2CC1C1CCCC21,0,0,True,,True,"[0.3,0.5)"
M_22f85806193111c4,calibration,0.36538461538461536,M_7437d2f84f728293,Clc1ccc2nsnc2c1NC1=NCCN1,0,0,True,,True,"[0.3,0.5)"
M_6feb12185b505b7b,calibration,0.2878787878787879,M_f246e3c83ad9b370,O=C(O)c1cc(=O)c2c3nc4ccccc4oc-3cc(=O)c2[nH]1,1,0,True,,True,"[0,0.3)"
M_2ea0156e484b75cd,calibration,0.4225352112676056,M_6bf825e76294f255,O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0,0,True,,True,"[0.3,0.5)"
M_5ce4e7eeb85f84b8,calibration,0.38,M_c4a1601b1a8edab0,O=C(O)c1cccc(-c2noc(-c3ccccc3F)n2)c1,0,0,True,,True,"[0.3,0.5)"
M_5efebceecdbf437c,calibration,0.23684210526315788,M_f3edec8ec3dbf3da,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,0,0,True,,False,"[0,0.3)"
M_3d5232120da40e5b,calibration,0.42105263157894735,M_e1010efe413a2631,CCOC(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_a3c9cd2e3947c096,calibration,0.26881720430107525,M_b7b0586c02f77202,O=C(O)c1cc(O)c2c(O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc3c(-c3c4cc(C(=O)O)cc(O)c4c(O)c4c(OC5OC(CO)C(O)C(O)C5O)cccc34)c2c1,0,0,False,TPSA;HBD;HBA,False,"[0,0.3)"
M_a663d1fb1ce1e7bb,calibration,0.2558139534883721,M_1a88eba8c24ef854,CC1(C)CCCC2(C)C1CCC1(C)OCCC12,1,0,True,,True,"[0,0.3)"
M_aa4d4b77875e23d8,calibration,0.4,M_96915a23bc810ace,C#CC1(O)CCC2C3CC=C4CC(=O)CCC4C3CCC21CC,0,0,True,,True,"[0.3,0.5)"
M_2eed19a1c9451b23,calibration,0.16216216216216217,M_b6dbd4e9871e29db,C=C1CCC2CC1C2(C)C,0,0,True,,False,"[0,0.3)"
M_1a59d58a780348ea,calibration,0.4918032786885246,M_dee097a2f3d7e55e,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0,0,True,,True,"[0.3,0.5)"
M_0adce2ce09f77534,calibration,0.25,M_6427e9989e2f2fe8,CCC1COC(=O)O1,0,0,True,,False,"[0,0.3)"
M_e564cbf8359491b8,calibration,0.4489795918367347,M_a697571ae4dd6777,CN1C2CCC1C(C(=O)O)C(OC(=O)c1ccccc1)C2,0,0,True,,True,"[0.3,0.5)"
M_8cbcb186e038a5a0,calibration,0.2898550724637681,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0,True,,True,"[0,0.3)"
M_22185bb7a58236fe,calibration,0.18518518518518517,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,0,True,,False,"[0,0.3)"
M_a3dab45fca948729,calibration,0.5833333333333334,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,1,False,cLogP,False,"[0.5,0.7)"
M_834824899f5b0620,calibration,0.3617021276595745,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,cLogP;TPSA;HBD,False,"[0.3,0.5)"
M_06eb415f5bab2de4,calibration,0.3114754098360656,M_a05258dd06757540,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,0,0,True,,True,"[0.3,0.5)"
M_8402e5296425d0f9,calibration,0.6349206349206349,M_4c4ef49c38f58ec4,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,0,2,True,,True,"[0.5,0.7)"
M_b0f2bf0c3da4ab5a,calibration,0.36585365853658536,M_4c4ef49c38f58ec4,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_44767dd4910cb697,calibration,0.4642857142857143,M_1a3338eedd6bb9d8,CNC(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_468e162540e31a90,calibration,0.3559322033898305,M_fac83a6b3dafd7c3,C=CCOC(=O)CCCCCCCC,0,0,False,cLogP,False,"[0.3,0.5)"
M_0657d61860bc376f,calibration,0.3125,M_73f988f85e760729,CC(=O)OCC=C(C)C,0,0,True,,True,"[0.3,0.5)"
M_b4b2e41c2d1e36c7,calibration,0.2608695652173913,M_d5ff2591f8295a49,C1CCC(SSC2CCCCC2)CC1,0,0,True,,True,"[0,0.3)"
M_41cf93705215b50f,calibration,0.5652173913043478,M_131f27f98184b13f,Oc1c(Cl)cc(Cl)c(Cl)c1Cl,1,2,True,,True,"[0.5,0.7)"
M_38c431fa0bf552be,calibration,0.26881720430107525,M_b7b0586c02f77202,O=C(O)c1cc(O)c2c(O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc3c(-c3c4cc(C(=O)O)cc(O)c4c(O)c4c(OC5OC(CO)C(O)C(O)C5O)cccc34)c2c1,0,0,False,TPSA;HBD;HBA,False,"[0,0.3)"
M_05d7a12aadd8163c,calibration,0.4838709677419355,M_3de85e8d5a43844e,O=S(=O)(O)CCCN1CCOCC1,0,0,True,,True,"[0.3,0.5)"
M_1fc3c52caa6e2d4c,calibration,0.5272727272727272,M_dc6f5602bfc7c258,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,0,1,True,,True,"[0.5,0.7)"
M_e445a997eb4fa17d,calibration,0.4772727272727273,M_2cb8b0540d8b573e,CCCCCCCCOc1ccc(C(=O)O)cc1,1,0,True,,True,"[0.3,0.5)"
M_08c538d69176a05a,calibration,0.3684210526315789,M_9543426308ee3705,COC(C)=O,0,0,True,,True,"[0.3,0.5)"
M_3cc9976afeac16f0,calibration,0.6938775510204082,M_dee097a2f3d7e55e,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0,1,True,,True,"[0.5,0.7)"
M_93f8cb3bf9b6c34a,calibration,0.35714285714285715,M_4e3d9b8c860e9665,O=C(O)c1cc(Br)c(O)c(Br)c1,0,0,True,,True,"[0.3,0.5)"
M_7bfa1db68abc66e2,calibration,0.3076923076923077,M_e24f935bd21da0c5,CC12CCC(CC1=O)C2(C)C,0,0,True,,True,"[0.3,0.5)"
M_b7834eedf126d926,calibration,0.375,M_8cafa32606798367,O=C(O)COc1ccc(Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_1890702fbd53eaca,calibration,0.44680851063829785,M_d77cf3f7fb6a5c92,NC(=O)OCC(O)COc1ccc(Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_0eac4fe7cdd4bdc2,calibration,0.36,M_12652db2e66d8605,S=C(NC1CCCCC1)NC1CCCCC1,1,0,True,,True,"[0.3,0.5)"
M_07e79fbad5ffe185,calibration,0.23255813953488372,M_a0d3a194494e9054,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,0,0,True,,False,"[0,0.3)"
M_ae0841a5028ca115,calibration,0.30303030303030304,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,cLogP,False,"[0.3,0.5)"
M_25f4f038d42ff2bc,calibration,0.6491228070175439,M_dc6f5602bfc7c258,NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NC(Cc1ccccc1)NS2(=O)=O,0,1,True,,True,"[0.5,0.7)"
M_75851350fc32d696,calibration,0.5416666666666666,M_423f782a40710c6f,Cc1cc(-c2ccc(N)c(C)c2)ccc1N,0,4,True,,True,"[0.5,0.7)"
M_0f9cc5586e53fea1,calibration,0.6470588235294118,M_2cde61c599272827,CN(C)c1ccc(N(C)C)cc1,0,4,True,,True,"[0.5,0.7)"
M_5afb4cee45f92f9d,calibration,0.38961038961038963,M_b39b517a452b8b20,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,0,0,True,,True,"[0.3,0.5)"
M_cdc90ab05e4a4be6,calibration,0.25,M_51d53b5ed57692b3,O=C(CCN1CCC(c2ccccc2)C1)c1ccc2c(c1)OCCO2,0,0,True,,False,"[0,0.3)"
M_5b848f975b057549,calibration,0.2682926829268293,M_ef722fb05fe93948,CCN(CC)C(=O)c1cccnc1,0,0,True,,True,"[0,0.3)"
M_11f5281bc40d739f,calibration,0.4,M_18b04a84f021ef00,OC1CCCc2ccccc21,0,0,True,,True,"[0.3,0.5)"
M_e81cff6ac0110db9,calibration,0.6375,M_54262ebed4427d2f,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1,2,True,,True,"[0.5,0.7)"
M_2c7b1e859df35573,calibration,0.7,M_85776994fbfa3562,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1,1,True,,True,"[0.7,1]"
M_068cca3bc63427c3,calibration,0.29850746268656714,M_3687f4fb15ba3d75,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1,0,0,True,,True,"[0,0.3)"
M_a2b4b4a7b1653cd6,calibration,0.5,M_3177d4030c8a1cf8,CC(=O)c1ccccn1,0,1,True,,True,"[0.5,0.7)"
M_f188bd88ac532bdc,calibration,0.6097560975609756,M_54262ebed4427d2f,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1,1,True,,True,"[0.5,0.7)"
M_33fe8a3dd4180c84,calibration,0.30303030303030304,M_4a0bc8c6171c4f6c,Nc1ccc(Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_092551e8d208bc8b,calibration,0.5142857142857142,M_702a69062e2a61e3,CC(C=CC(C)C(C)(C)O)C1CCC2C(=CC=C3CC(O)CC(O)C3)CCCC21C,1,2,True,,True,"[0.5,0.7)"
M_5acd9b85ab179971,calibration,0.23333333333333334,M_4e2e21785c56241a,O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],0,0,True,,False,"[0,0.3)"
M_382bdf8d8e2244b0,calibration,0.2857142857142857,M_caa1e49477bd1c39,CC1(C)Cc2cccc(O)c2O1,0,0,True,,True,"[0,0.3)"
M_a74b6d4934d453e8,calibration,0.34782608695652173,M_2ef9fea57fa29c5e,CC1(C)C(O)C(C)(C)C1O,0,0,True,,True,"[0.3,0.5)"
M_e9a6efd6ddce9cf1,calibration,0.4166666666666667,M_073f963e5bb64139,CCCCCCCCC=CCCCCCCCCO,0,0,True,,True,"[0.3,0.5)"
M_8a255f0cc98f3ae1,calibration,0.6666666666666666,M_ce56cc83b52a65d6,NCCCN1CCOCC1,0,1,True,,True,"[0.5,0.7)"
M_ee1f7e05e97b6877,calibration,0.375,M_b9f100c74a0c4608,O=C(O)c1cc(C(=O)O)cc(C(=O)O)c1,0,0,True,,True,"[0.3,0.5)"
M_dd8b4c6709e4d427,calibration,0.4418604651162791,M_c70f3a54c817e900,CC(=O)OCC(=O)C1(O)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,0,0,True,,True,"[0.3,0.5)"
M_7afe6c5c0bc922d0,calibration,0.42857142857142855,M_a46f45358ba0dff5,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,0,0,True,,True,"[0.3,0.5)"
M_20f9bb292e15ef68,calibration,0.5303030303030303,M_80a20df5050ad5d6,COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341,0,1,True,,True,"[0.5,0.7)"
M_57ea3b3d37e61854,calibration,0.4857142857142857,M_80a20df5050ad5d6,COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341,0,0,True,,True,"[0.3,0.5)"
M_cfd31896eb210daa,calibration,0.3404255319148936,M_e9caeaaf77bb9e33,CCC(=O)OCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_a86472a697f08f05,calibration,0.37142857142857144,M_99ebf5718e52240d,O=c1[nH]cnc2ccccc12,0,0,True,,True,"[0.3,0.5)"
M_59af885ce76b9cc5,calibration,0.23076923076923078,M_51fee10e4908647f,CC(C)OC(=O)CCC(=O)OC(C)C,0,0,True,,False,"[0,0.3)"
M_e3d027c2c1486dc8,calibration,0.2558139534883721,M_349682f56c5ffcef,C=C1CCC=C(C)CCC2C1CC2(C)C,0,0,True,,True,"[0,0.3)"
M_a15b49fcc6cbf7e9,calibration,0.5172413793103449,M_d95756cf95d39df6,O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21,0,2,True,,True,"[0.5,0.7)"
M_a5f6d0a2957345e7,calibration,0.375,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,molecular_weight;cLogP;TPSA;HBD;HBA;heavy_atoms,False,"[0.3,0.5)"
M_127135326879e503,calibration,0.6811594202898551,M_d9bccb3adef0c34e,Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,0,2,False,TPSA,False,"[0.5,0.7)"
M_f70de80903ea0171,calibration,0.19801980198019803,M_96c1854d54dbbd02,CC(C)CC1NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,1,0,True,,False,"[0,0.3)"
M_73e31227ad4d7dbb,calibration,0.2222222222222222,M_ab1de819ede91df4,CCO,0,0,True,,False,"[0,0.3)"
M_83b311a81835e760,calibration,0.7289719626168224,M_8b1b894f89b5282c,CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,0,2,False,molecular_weight;cLogP;TPSA;HBD;HBA;heavy_atoms,False,"[0.7,1]"
M_a0462f94bd6cd697,calibration,0.38202247191011235,M_775693569b15a6f5,CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(O)=NO)CC(C)C,0,0,False,TPSA;HBD,False,"[0.3,0.5)"
M_1aba62587f294e69,calibration,0.35714285714285715,M_18b04a84f021ef00,OC1CCCc2ccccc21,0,0,True,,True,"[0.3,0.5)"
M_4c93a486eb43a8d4,calibration,0.2545454545454545,M_e2161d4fd2e65fe6,Cn1c(=O)c2[nH]c(Br)nc2n(C)c1=O,0,0,True,,True,"[0,0.3)"
M_695d82178c83b6cf,calibration,0.3125,M_e3b45534c00fd906,NC(=O)Nc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_25f47a441a565333,calibration,0.4444444444444444,M_45942dc02313c903,NC(=O)OCC(COC(N)=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_adfb3f3ea1120fa9,calibration,0.5161290322580645,M_d6f378adb9799352,CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O,1,2,True,,True,"[0.5,0.7)"
M_932305a3638c7dfc,calibration,0.288135593220339,M_50311932283a5d06,CCc1cccc(CC)c1NC(=O)CN(CC(=O)O)CC(=O)O,0,0,True,,True,"[0,0.3)"
M_ebabdd11825c2004,calibration,0.8214285714285714,M_05ed83fdff0d853f,CCCCCCOC(=O)c1ccccc1,0,32,True,,True,"[0.7,1]"
M_e5fdd17e9097a896,calibration,0.5625,M_40fd215c8abe511d,CC(=O)OC(C)c1ccccc1,0,2,True,,True,"[0.5,0.7)"
M_a021b5e01de3565b,calibration,0.32558139534883723,M_7d1fb071c56f4703,Brc1ccc(Oc2ccccc2)cc1,0,0,True,,True,"[0.3,0.5)"
M_2664dfdc7211d4c3,calibration,0.6818181818181818,M_d9bccb3adef0c34e,Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,0,1,False,TPSA,False,"[0.5,0.7)"
M_8ca0d9bf1d4db4cd,calibration,0.19444444444444445,M_4e2e21785c56241a,O=[N+]([O-])OCC(CO[N+](=O)[O-])(CO[N+](=O)[O-])CO[N+](=O)[O-],0,0,True,,False,"[0,0.3)"
M_8fe76c56662b20be,calibration,0.3181818181818182,M_6d3a2d0def78b8a0,CC(C)OC(=O)Cc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_9a31f2145bfcd687,calibration,0.5,M_8e92d8e291f12d9d,Cc1c(NC(C)C)c(=O)n(-c2ccccc2)n1C,0,1,True,,True,"[0.5,0.7)"
M_26531003333e66b4,calibration,0.8035714285714286,M_6bf825e76294f255,O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0,1,True,,True,"[0.7,1]"
M_a424a6c3af27c1b3,calibration,0.5,M_dd366f2795eefed3,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,1,1,True,,True,"[0.5,0.7)"
M_00af420c931313f2,calibration,0.5,M_c0e54fbd3831cab1,NCCN1CCOCC1,0,1,True,,True,"[0.5,0.7)"
M_c1ebfd3f631f669e,calibration,0.25,M_252b3ca65ca7ccaa,CC(C)=CC(=O)O,0,0,True,,False,"[0,0.3)"
M_652df8560962bde1,calibration,0.3225806451612903,M_ddc38b32c9447b9d,C=C1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12,0,0,True,,True,"[0.3,0.5)"
M_fc6b44dc7bc667c3,calibration,0.32967032967032966,M_bcd114d4bedf962d,CCCCC(=O)OC1(C(=O)CO)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,0,0,True,,True,"[0.3,0.5)"
M_4f32b8c743b1a796,calibration,0.3333333333333333,M_6131e6ef70a37771,O=Cc1ccccc1C=O,1,0,True,,True,"[0.3,0.5)"
M_e3ae8eb7890a8744,calibration,0.45454545454545453,M_17434cef31bf2579,Cc1ccc(C)c(C)c1,0,0,True,,True,"[0.3,0.5)"
M_60c41d17067a836f,calibration,0.44776119402985076,M_80a20df5050ad5d6,COc1ccc2c3c1OC1C(O)CCC4C(C2)N(C)CCC341,0,0,True,,True,"[0.3,0.5)"
M_9a26bde64b447933,calibration,0.23943661971830985,M_255d2a14dd831fe2,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,1,0,True,,False,"[0,0.3)"
M_f9984170c9b9c938,calibration,0.46511627906976744,M_23f9d3816bec662a,O=C1CCC(C(=O)N2CSCC2C(=O)O)N1,0,0,True,,True,"[0.3,0.5)"
M_ed8882f04cdfe9c5,calibration,0.35443037974683544,M_688720688477a532,CC#CC1(O)CCC2C3=C(C4=C(CC3)CC(=O)CC4)C(c3ccc(N(C)C)cc3)CC21C,1,0,True,,True,"[0.3,0.5)"
M_e8ed375d15d5d7f0,calibration,0.4861111111111111,M_838ae29c232e277c,C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,0,0,True,,True,"[0.3,0.5)"
M_5aee64d44ebf2472,calibration,0.6212121212121212,M_838ae29c232e277c,C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,0,1,True,,True,"[0.5,0.7)"
M_71b85e7d9dfbdb83,calibration,0.2413793103448276,M_c0e54fbd3831cab1,NCCN1CCOCC1,0,0,True,,False,"[0,0.3)"
M_f9bf683ab9dc29b2,calibration,0.5357142857142857,M_8989e9e598b0c60a,COC(=O)c1cccc(C(=O)OC)c1,0,3,True,,True,"[0.5,0.7)"
M_1ec5aa00bfdf9529,calibration,0.5294117647058824,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,1,True,,True,"[0.5,0.7)"
M_1c2e300f762e3b8c,calibration,0.26666666666666666,M_423f74f1f730e9fa,CC(=O)C1CCC2C3CCC4CC(C)(O)CCC4(C)C3CCC12C,0,0,True,,True,"[0,0.3)"
M_9847ce947203caa7,calibration,0.36363636363636365,M_0af8c75e0255c790,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_bceecb70c481670f,calibration,0.28,M_d1c762ad73b514e9,c1ccc(-c2ccccn2)nc1,0,0,True,,True,"[0,0.3)"
M_34188e0e77440001,calibration,0.29411764705882354,M_e008fd7a03ff240f,CCC1(C)CC(=O)NC(=O)C1,0,0,False,cLogP,False,"[0,0.3)"
M_2d747444ca2622e9,calibration,0.2647058823529412,M_db314b0547f0b0de,CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,0,0,True,,True,"[0,0.3)"
M_2cb874a5df4868e3,calibration,0.32142857142857145,M_4ec8f5b4edb89176,CCOc1cccc(C2(N3CCN(c4ccccc4)CC3)CCC(C)CC2)c1,0,0,True,,True,"[0.3,0.5)"
M_f3cb118cf1832ca8,calibration,0.6730769230769231,M_b5259264a64fc5d8,CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1,0,1,True,,True,"[0.5,0.7)"
M_1787c5c93d531489,calibration,0.5818181818181818,M_d7a50fc5c118718c,O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,0,1,True,,True,"[0.5,0.7)"
M_6f41703be8560c3e,calibration,0.2545454545454545,M_93632dec19bbe969,COc1ccc(N)c(C)c1,0,0,True,,True,"[0,0.3)"
M_d0bf73bacef0662b,calibration,0.27956989247311825,M_0fb26be7d2c9a198,O=C(C=Cc1ccc(O)c(O)c1)OC1CC(OC(=O)C=Cc2ccc(O)c(O)c2)(C(=O)O)CC(O)C1O,0,0,False,cLogP,False,"[0,0.3)"
M_898584851dc42c9a,calibration,0.3793103448275862,M_a0d3a194494e9054,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,0,0,True,,True,"[0.3,0.5)"
M_d0db2d3e9ab84e70,calibration,0.23255813953488372,M_04c814d385e8f5cf,CCCCCCCCCC(=O)OC1CCC2C3CC=C4CC(=O)CCC4C3CCC12C,0,0,True,,False,"[0,0.3)"
M_d8fd34b63604c877,calibration,0.28846153846153844,M_e7ffd4d828064019,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1,0,0,True,,True,"[0,0.3)"
M_ea1158498681a8b3,calibration,0.46153846153846156,M_7318e67798b781ea,Cc1cccc(C(=O)O)c1O,0,0,True,,True,"[0.3,0.5)"
M_7700d3409c213267,calibration,0.5,M_7318e67798b781ea,Cc1cccc(C(=O)O)c1O,0,1,True,,True,"[0.5,0.7)"
M_862025e64f511390,calibration,0.46296296296296297,M_b30b9d8070211f86,O=C(NCCO[N+](=O)[O-])c1cccnc1,0,0,True,,True,"[0.3,0.5)"
M_99938a0fd94f4d97,calibration,0.34782608695652173,M_53a4ef0199b4ff37,CCn1c2ccccc2c2cc(N)ccc21,1,0,True,,True,"[0.3,0.5)"
M_19312022d66b2644,calibration,0.2631578947368421,M_7437d2f84f728293,Clc1ccc2nsnc2c1NC1=NCCN1,0,0,True,,True,"[0,0.3)"
M_6f367eaa4595c4e3,calibration,0.42424242424242425,M_99ebf5718e52240d,O=c1[nH]cnc2ccccc12,0,0,True,,True,"[0.3,0.5)"
M_dffca3a1925d48a7,calibration,0.6956521739130435,M_879676364af780ba,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,0,1,True,,True,"[0.5,0.7)"
M_d36155763e9b9711,calibration,0.5853658536585366,M_ae0fc1b8731dc1b1,CC(CCc1ccccc1)NC(C)C(O)c1ccc(O)cc1,0,3,True,,True,"[0.5,0.7)"
M_f39a442215c3fbb2,calibration,0.36231884057971014,M_90490e490f658b23,O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1,0,0,False,cLogP;TPSA;HBA,False,"[0.3,0.5)"
M_a9890075c0af3050,calibration,0.6842105263157895,M_7305530b40195586,CC(C)(C)c1ccc(O)cc1,1,4,True,,True,"[0.5,0.7)"
M_564d34aac1eca85f,calibration,0.28205128205128205,M_419faead7a7aaa5f,CC(C)CC(C)CC(O)CC(C)C,0,0,True,,True,"[0,0.3)"
M_07cde032772e7bc2,calibration,0.40384615384615385,M_312c31415486d4e8,CC1(C)OC2COC3(COS(N)(=O)=O)OC(C)(C)OC3C2O1,0,0,True,,True,"[0.3,0.5)"
M_2e4e1bc06a1ea83b,calibration,0.5909090909090909,M_fe2f0f3af081380a,CN(C)c1ccccc1,0,2,True,,True,"[0.5,0.7)"
M_764c46110773f4bf,calibration,0.7454545454545455,M_d165901222e7c8c9,COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,0,3,False,molecular_weight;TPSA;HBA;heavy_atoms,False,"[0.7,1]"
M_3c07282d64d1633b,calibration,0.46153846153846156,M_441d1507fd26524f,Nc1ccc(S(=O)(=O)Nc2ccccc2)cc1,0,0,True,,True,"[0.3,0.5)"
M_d247403cf48d8a69,calibration,0.5138888888888888,M_bc282ca291729f2a,C=C1C(=CC=C2CCCC3(C)C2CCC3C(C)C=CC(O)C2CC2)CC(O)CC1O,1,1,True,,True,"[0.5,0.7)"
M_cb1da11d1a67eb7d,calibration,0.4838709677419355,M_641f567b19ba2b21,CC(=O)C=Cc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_583ccfabc2a185cc,calibration,0.2857142857142857,M_0d65ca26ef2742a2,CCCC(C)C,0,0,True,,True,"[0,0.3)"
M_a56f71ae91b51a84,calibration,0.4473684210526316,M_fac83a6b3dafd7c3,C=CCOC(=O)CCCCCCCC,0,0,True,,True,"[0.3,0.5)"
M_91aa9716f7859fe8,calibration,0.2127659574468085,M_da4da44919038f4e,Cc1ccc(C=C2C(=O)C3CCC2C3(C)C)cc1,1,0,True,,False,"[0,0.3)"
M_29d48ef1d635799d,calibration,0.6206896551724138,M_e1010efe413a2631,CCOC(=O)c1ccccc1,0,12,True,,True,"[0.5,0.7)"
M_65fc41d07642e334,calibration,0.47058823529411764,M_c51ef5b002d9675b,Clc1ccc(Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_54cd1c02669cc70b,calibration,0.34615384615384615,M_ea41328694e99204,Clc1ccccc1Cl,0,0,True,,True,"[0.3,0.5)"
M_19aade61e32c9d66,calibration,0.4444444444444444,M_c51ef5b002d9675b,Clc1ccc(Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_2df6c58e4dedfdcd,calibration,0.4782608695652174,M_ffb8075f0c06e5d5,O=C(O)c1ccc(Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_c6069f5750d9f450,calibration,0.5,M_af65266340c2de7b,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(O)CCC12,0,1,True,,True,"[0.5,0.7)"
M_18c2e51d042717f3,calibration,0.64,M_19d001d72a7e3497,CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,0,2,True,,True,"[0.5,0.7)"
M_f3e4c04de6746637,calibration,0.31645569620253167,M_688720688477a532,CC#CC1(O)CCC2C3=C(C4=C(CC3)CC(=O)CC4)C(c3ccc(N(C)C)cc3)CC21C,1,0,True,,True,"[0.3,0.5)"
M_bc3c2287c9a6f7cc,calibration,0.75,M_e7ffd4d828064019,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1,0,7,True,,True,"[0.7,1]"
M_a3538a43456b3ee2,calibration,0.2878787878787879,M_97df6318d37dbefe,Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,0,0,True,,True,"[0,0.3)"
M_c3842f61fc8defb9,calibration,0.33962264150943394,M_f86ca77274949574,CN(C)CCOC(=O)COc1ccc(Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_a30db414e47dd871,calibration,0.27710843373493976,M_4c4ef49c38f58ec4,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,0,0,True,,True,"[0,0.3)"
M_5d8d4f329d389fe3,calibration,0.2535211267605634,M_ab729505b74c0db8,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,0,0,True,,True,"[0,0.3)"
M_bf7c59a3ba9d471e,calibration,0.27631578947368424,M_0c3f8f21579da746,COc1ccc2c(c1)C13CCCCC1C(C2)N(C)CC3,0,0,True,,True,"[0,0.3)"
M_ea20f45fc5dafe9b,calibration,0.3793103448275862,M_3ed8c64f28bc36d6,CCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_70e0fac63ccef582,calibration,0.627906976744186,M_cff0c8d4372f02c1,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSC(=O)c3ccco3)CSC12)c1csc(N)n1,0,3,True,,True,"[0.5,0.7)"
M_d8f992e92d3ca135,calibration,0.3888888888888889,M_6989ddaa81717c33,Cn1c(N)nc2[nH]cnc2c1=O,0,0,True,,True,"[0.3,0.5)"
M_ab423d178ef2b008,calibration,0.4358974358974359,M_18984f27d45dafb0,O=[N+]([O-])c1ccc2ncccc2c1,1,0,True,,True,"[0.3,0.5)"
M_9cf845fa56846537,calibration,0.5294117647058824,M_42262fdb0fea78cc,O=[N+]([O-])c1ccc2ccc3cccc4ccc1c2c34,1,1,True,,True,"[0.5,0.7)"
M_e3b70b4c3e756fa4,calibration,0.5087719298245614,M_85776994fbfa3562,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1,1,True,,True,"[0.5,0.7)"
M_42d7a147cd34f5ab,calibration,0.23076923076923078,M_10256aa25d0d767c,CCN(CC)c1ccccc1,0,0,True,,False,"[0,0.3)"
M_24c5909c9d987a85,calibration,0.5853658536585366,M_6489eb6a7cf572a9,CC(CCc1ccc(O)cc1)NCC(O)c1ccc(O)cc1,0,1,True,,True,"[0.5,0.7)"
M_579163e276d4bd7e,calibration,0.4888888888888889,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0,True,,True,"[0.3,0.5)"
M_046ec19d6564df71,calibration,0.45652173913043476,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0,True,,True,"[0.3,0.5)"
M_418ae17c508a1b08,calibration,0.3055555555555556,M_a6a3a54dd9b87a8a,C=C(C)C(=O)OC,0,0,True,,True,"[0.3,0.5)"
M_c285d17579b0442a,calibration,0.26666666666666666,M_693364cb16a9ea2d,Cn1c(=O)c2c(ncn2C)n(C)c1=O,0,0,False,cLogP,False,"[0,0.3)"
M_8093a67292238993,calibration,0.44,M_d67d24154ef90c27,CC=CC=NNC(=O)c1ccncc1,0,0,True,,True,"[0.3,0.5)"
M_5f331b9386e1d87d,calibration,0.21641791044776118,M_73a9ebf34ed232dc,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O,0,0,False,cLogP;TPSA;HBD;HBA,False,"[0,0.3)"
M_75cd1df7d0072540,calibration,0.2916666666666667,M_c0e54fbd3831cab1,NCCN1CCOCC1,0,0,True,,True,"[0,0.3)"
M_10ed63108da7fff9,calibration,0.6551724137931034,M_821e28052f16ee8f,O=C(OCCc1ccccc1)c1ccccc1,0,19,True,,True,"[0.5,0.7)"
M_61a17c80177eff98,calibration,0.484375,M_c299a8d5b52f7fc7,COC(=O)C1=C(C)N=C(C)C(C(=O)OC(C)C)C1c1cccc2nonc12,0,0,True,,True,"[0.3,0.5)"
M_68a091b59764fab0,calibration,0.32075471698113206,M_5219c568bbfa8821,COc1ccccc1OCC(O)COC(N)=O,0,0,True,,True,"[0.3,0.5)"
M_726ea02fbd803ff8,calibration,0.24489795918367346,M_cd531aef814fec66,CC1C(=O)CC2(C(C)C)CC12,0,0,True,,False,"[0,0.3)"
M_f023e3f9ec037999,calibration,0.6033057851239669,M_8b1b894f89b5282c,CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,0,2,False,molecular_weight;cLogP;TPSA;HBD;HBA;rotatable_bonds;heavy_atoms,False,"[0.5,0.7)"
M_517f996248978d4c,calibration,0.40384615384615385,M_f8752d9c1bcd02c2,CCCCCCCCCCCCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC,0,0,True,,True,"[0.3,0.5)"
M_aa7374c011f55db8,calibration,0.29545454545454547,M_6427e9989e2f2fe8,CCC1COC(=O)O1,0,0,True,,True,"[0,0.3)"
M_5799b5f103f5996b,calibration,0.6041666666666666,M_800d5b74776d19c7,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,0,2,False,TPSA;HBD,False,"[0.5,0.7)"
M_1f310d04b3eab3c7,calibration,0.5789473684210527,M_b5910a8082c87a13,O=P(O)(O)c1ccccc1,0,1,True,,True,"[0.5,0.7)"
M_2d3c4bc9229ec237,calibration,0.1935483870967742,M_1bee4d4d6e9fd663,OC1CN2CCCC(O)C2C1O,0,0,False,cLogP,False,"[0,0.3)"
M_6051cafab0dbb53c,calibration,0.25,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,0,True,,False,"[0,0.3)"
M_40159e6db0e3244c,calibration,0.23255813953488372,M_775b922e4bedc94b,NC(COP(=O)(O)O)C(=O)O,0,0,False,cLogP;HBD,False,"[0,0.3)"
M_7c3e197c2795c95a,calibration,0.33121019108280253,M_8b1b894f89b5282c,CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,0,0,False,molecular_weight;cLogP;TPSA;HBD;HBA;rotatable_bonds;heavy_atoms,False,"[0.3,0.5)"
M_e1465b6be6bbb3f8,calibration,0.24444444444444444,M_d5994aff77471a8f,CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(C(=O)O)C(OC2OC(CO)C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O)C2NC(C)=O)C(O)C1O,0,0,False,cLogP;TPSA;HBD;HBA,False,"[0,0.3)"
M_e2f95e0a6707cca1,calibration,0.25,M_7f2e9dbae0a83fcc,Cc1ccc(O)c2ncccc12,0,0,True,,False,"[0,0.3)"
M_121c8947daf31735,calibration,0.4583333333333333,M_4c4ef49c38f58ec4,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_56e17b9a5b12df48,calibration,0.6938775510204082,M_bfdd35cd662240c7,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0,2,True,,True,"[0.5,0.7)"
M_be21777290c41b8a,calibration,0.3953488372093023,M_259ef1b71e9e3e47,CN1C(=O)CCC1c1cccnc1,0,0,True,,True,"[0.3,0.5)"
M_9d58f5024f11f1db,calibration,0.25,M_dfe565d8b4d0475f,CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,1,0,True,,False,"[0,0.3)"
M_73a46b7a17b38e8b,calibration,0.4107142857142857,M_c61d1efd349614d5,N=C(N)NCC1COc2ccccc2O1,0,0,True,,True,"[0.3,0.5)"
M_f7b93c359de1fd25,calibration,0.4444444444444444,M_aae0ab0ae404760e,N=C(N)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_55521108f34bde84,calibration,0.2631578947368421,M_bef5f9f39ebf14a5,Cc1ncc(CO)c(C=O)c1O,0,0,True,,True,"[0,0.3)"
M_5a8e0694b8f904a6,calibration,0.4411764705882353,M_93632dec19bbe969,COc1ccc(N)c(C)c1,0,0,True,,True,"[0.3,0.5)"
M_c4fc505810e5b2aa,calibration,0.6071428571428571,M_bfdd35cd662240c7,CN1C2CC(OC(=O)C(CO)c3ccccc3)CC1C1OC12,0,2,True,,True,"[0.5,0.7)"
M_26a1a02ae8a13b36,calibration,0.37037037037037035,M_77120d4f215b3f6a,Cc1ccc(C(=O)O)cc1,0,0,True,,True,"[0.3,0.5)"
M_28c4a6fd8dd5b41d,calibration,0.3617021276595745,M_641f567b19ba2b21,CC(=O)C=Cc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_c727a86de97c8788,calibration,0.3409090909090909,M_13dc062b3edcfa69,NC1CCN(c2cccc(Cl)n2)CC1,0,0,True,,True,"[0.3,0.5)"
M_42d6375e12a68115,calibration,0.4107142857142857,M_f61a03f3727f6043,N=C(N)N=NC(C=Cc1ccc([N+](=O)[O-])o1)=CCc1ccc([N+](=O)[O-])o1,1,0,True,,True,"[0.3,0.5)"
M_9fc03f90818d0c21,calibration,0.676923076923077,M_4444331a0e86fc87,CN(C)C1C(=O)C(C(N)=O)C(=O)C2(O)C(=O)C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12,0,2,True,,True,"[0.5,0.7)"
M_5da5f84cdc69d82b,calibration,0.4358974358974359,M_537da46e3f97094d,Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1,0,True,,True,"[0.3,0.5)"
M_50c46df7dd427a73,calibration,0.4,M_cfad5bc1fc79be06,Nc1nc(N)nc(N)n1,0,0,True,,True,"[0.3,0.5)"
M_e83e2c0fb9bba16a,calibration,0.4492753623188406,M_4c4ef49c38f58ec4,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_66594b79d38dcf0e,calibration,0.6,M_b180139706775343,c1ccc(NNc2ccccc2)cc1,0,4,True,,True,"[0.5,0.7)"
M_e73255393340ee62,calibration,0.711864406779661,M_b24a61b47ead3269,CC1CCC(O)CC1=CC=C1CCCC2(C)C1CCC2C(C)C=CC(C)C(C)C,1,3,True,,True,"[0.7,1]"
M_6cb1856ca8a529b5,calibration,0.4444444444444444,M_ebdc4a582a1bc0d0,O=CC=Cc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_eb28edbb8c5da4ff,calibration,0.2553191489361702,M_f93e16e94510bd89,Nc1cc(=O)[nH]c(N)n1,0,0,True,,True,"[0,0.3)"
M_73c95f384d9b1d6e,calibration,0.2765957446808511,M_54daaaf72fdf038f,C=C(C)C(=O)OCCN(CC)CC,0,0,True,,True,"[0,0.3)"
M_cbf5aa0e7ba45740,calibration,0.9285714285714286,M_a25310c7027dba6a,O=NN1CCCCCCC1,0,3,True,,True,"[0.7,1]"
M_c4f9c800c708b6e4,calibration,0.49019607843137253,M_d5994aff77471a8f,CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(C(=O)O)C(OC2OC(CO)C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O)C2NC(C)=O)C(O)C1O,0,0,False,cLogP,False,"[0.3,0.5)"
M_42a32ad62c1e6665,calibration,0.7727272727272727,M_100b848b82ac183c,CCC(=O)N(c1ccccc1)C1CCN(CCc2ccccc2)CC1,0,6,True,,True,"[0.7,1]"
M_ce8fd91f3c0f52df,calibration,0.5964912280701754,M_dee097a2f3d7e55e,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0,1,True,,True,"[0.5,0.7)"
M_64611f0e6cfe92fe,calibration,0.22727272727272727,M_730ef100e1b6268a,ClC=CC[N+]12CN3CN(CN(C3)C1)C2,0,0,True,,False,"[0,0.3)"
M_e5c671a7712a7a1d,calibration,0.32432432432432434,M_664126eb77bbc040,Cn1c(=O)c2[nH]cnc2n(C)c1=O,0,0,True,,True,"[0.3,0.5)"
M_b43af419a855c3bd,calibration,0.46153846153846156,M_9af4c2f13078f63b,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_99de7f1074eca614,calibration,0.36363636363636365,M_90490e490f658b23,O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1,0,0,True,,True,"[0.3,0.5)"
M_4a9e27a77c3d1c52,calibration,0.3076923076923077,M_5f25389ce1fe2337,CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,1,0,True,,True,"[0.3,0.5)"
M_ea30603c8314a34e,calibration,0.6,M_25f875e0bc8d5ff1,O=C(O)C=Cc1ccc(O)c(O)c1,0,1,False,TPSA,False,"[0.5,0.7)"
M_1ccf97a10a7fba29,calibration,0.265625,M_bf65008b0eb8ac14,COc1ccc(C=O)cc1OC,0,0,True,,True,"[0,0.3)"
M_f1e32167b1a5334d,calibration,0.2807017543859649,M_868c81e3527c34f5,CCOP(=S)(OCC)Oc1ccc([S+](C)[O-])cc1,0,0,True,,True,"[0,0.3)"
M_201878cc0285a053,calibration,0.4423076923076923,M_f47f7740868eb234,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_33ec8dbe54791f6f,calibration,0.30612244897959184,M_68777253c90201db,O=C1c2ccccc2C(=O)C1c1nc2ccccc2c(Br)c1O,1,0,True,,True,"[0.3,0.5)"
M_9e258000d96cef27,calibration,0.2727272727272727,M_208c48ab7148e1f9,O=C1CCCCCCCCCCC1,0,0,True,,True,"[0,0.3)"
M_5f8923542b60fe16,calibration,0.47058823529411764,M_78327ffba378aa8d,CC1=Nc2ccc3ccccc3c2C1(C)C,1,0,True,,True,"[0.3,0.5)"
M_11a606a0c6b41695,calibration,0.425,M_6989ddaa81717c33,Cn1c(N)nc2[nH]cnc2c1=O,0,0,True,,True,"[0.3,0.5)"
M_379cdc2b5773bd55,calibration,0.34831460674157305,M_585572f371657c1c,CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1,0,0,True,,True,"[0.3,0.5)"
M_58ddee955bd6b163,calibration,0.3148148148148148,M_5d3e1a462960cc7e,C[N+]1(CC2COC(c3ccccc3)(c3ccccc3)O2)CCCCC1,0,0,True,,True,"[0.3,0.5)"
M_c58b2052b4a432a3,calibration,0.2692307692307692,M_d7a50fc5c118718c,O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,0,0,True,,True,"[0,0.3)"
M_96f7b49c55ab1a05,calibration,0.7816091954022989,M_a21af27680c7b856,CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(N(C)C)C2O)C(C)(O)CC(C)C(=O)C(C)C(O)C1(C)O,0,4,False,HBA,False,"[0.7,1]"
M_7ddec0aefad78fac,calibration,0.25274725274725274,M_25341ad37a34e5a9,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,1,0,False,cLogP,False,"[0,0.3)"
M_397cb4ec790a327f,calibration,0.25301204819277107,M_f5ab294db24a12a1,Cc1cccc(N(C)C(=S)Oc2ccc3c(c2)CCC3)c1,0,0,True,,True,"[0,0.3)"
M_e29a52a8e8e19edc,calibration,0.4146341463414634,M_db314b0547f0b0de,CC(Oc1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1)C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_2779d5efae3a9ec3,calibration,0.42857142857142855,M_19a710f78809a15a,COc1cc(C(=O)NCCCCCC(=O)O)cc(OC)c1OC,0,0,True,,True,"[0.3,0.5)"
M_0b178e7f7b1e84fd,calibration,0.4318181818181818,M_2e78e4da99bd69d9,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,1,0,True,,True,"[0.3,0.5)"
M_0af5a0be488e02a8,calibration,1.0,M_a14d6d2ff648bf25,O=C(OCCOCCOC(=O)c1ccccc1)c1ccccc1,0,12,True,,True,"[0.7,1]"
M_2bc014234d31a5d4,calibration,0.2714285714285714,M_2f765c3305216845,CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0,True,,True,"[0,0.3)"
M_90d8db8563b8dacd,calibration,0.32,M_18b04a84f021ef00,OC1CCCc2ccccc21,0,0,True,,True,"[0.3,0.5)"
M_929715c2ea7352ab,calibration,0.375,M_541b4faa6612429e,O=C(O)c1ccc(Cl)cc1Cl,0,0,True,,True,"[0.3,0.5)"
M_529879060cfcbcae,calibration,0.4,M_b8c2463d6327ac18,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_360254b90aa462fb,calibration,0.543859649122807,M_800d5b74776d19c7,CC1C=CC=CC=CC=CC=CC=CC=CC(OC2OC(C)C(O)C(N)C2O)CC2OC(O)(CC(O)CC(O)C(O)CCC(O)CC(O)CC(=O)OC(C)C(C)C1O)CC(O)C2C(=O)O,0,2,False,molecular_weight;TPSA;HBD;HBA;heavy_atoms,False,"[0.5,0.7)"
M_a7c816524025c865,calibration,0.31746031746031744,M_9af4c2f13078f63b,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_3ac329243f880db1,calibration,0.3103448275862069,M_9affd80d02f471ac,c1ccc(Oc2ccccc2)cc1,0,0,True,,True,"[0.3,0.5)"
M_7c17b5f82019d5a1,calibration,0.4411764705882353,M_5fa6d750d3b17f2a,CCC(C)Nc1ccc(NC(C)CC)cc1,1,0,True,,True,"[0.3,0.5)"
M_daab7e878962a67b,calibration,0.25,M_fc29e01944e34e0d,CC(C)(O)C#CC(C)(C)O,0,0,True,,False,"[0,0.3)"
M_4d537145fce34008,calibration,0.36,M_a89b46159154069f,COc1cc(O)cc(O)c1,0,0,True,,True,"[0.3,0.5)"
M_2b7ef44cefcdd6da,calibration,0.4782608695652174,M_08f0245bc571a35f,O=C1CN=C(c2ccccc2)c2cc([N+](=O)[O-])ccc2N1,0,0,True,,True,"[0.3,0.5)"
M_ca597d2b3057f774,calibration,0.40625,M_8314e5765635885d,C=CC(=O)OCCOC(=O)C=C,0,0,True,,True,"[0.3,0.5)"
M_9befda2b08e772dc,calibration,0.6923076923076923,M_27dacb226b18e24b,c1ccc(-c2ccccc2)cc1,0,1,True,,True,"[0.5,0.7)"
M_ffc7cb155dc29aae,calibration,0.56,M_32d1123edfc7198a,O=C=Nc1ccc(Cl)cc1,1,1,True,,True,"[0.5,0.7)"
M_de727e85f2cc4755,calibration,0.525,M_207743a6c42d7178,CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,1,1,True,,True,"[0.5,0.7)"
M_8a556f4ed88fd94e,calibration,0.5961538461538461,M_af65266340c2de7b,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(O)CCC12,0,4,True,,True,"[0.5,0.7)"
M_0373fc7447da0498,calibration,0.4909090909090909,M_2e78e4da99bd69d9,CC(C)(C)c1ccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)cc1,1,0,True,,True,"[0.3,0.5)"
M_5aa0477a2ec1a6a4,calibration,0.2962962962962963,M_630b5f1785376bee,CCC(C)(C)OC,0,0,True,,True,"[0,0.3)"
M_2fbfd9c057f4ce5f,calibration,0.2876712328767123,M_b760b5236a92b301,CC(C)c1cc2c(cc1S(=O)(=O)O)C1(C)CCCC(C)(C(=O)O)C1CC2,0,0,True,,True,"[0,0.3)"
M_694c25fe39a386d4,calibration,0.6097560975609756,M_207743a6c42d7178,CCC1(c2ccccc2)C(=O)NC(=O)N(C(=O)c2ccccc2)C1=O,1,2,True,,True,"[0.5,0.7)"
M_407c6f6bd8631bde,calibration,0.3148148148148148,M_2908012d4d1af71b,CC(=O)Nc1ccc(O)cc1,0,0,True,,True,"[0.3,0.5)"
M_9520374866095e27,calibration,0.3026315789473684,M_4c4ef49c38f58ec4,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_938c5aa092aa8bc2,calibration,0.6233766233766234,M_e7ffd4d828064019,CON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(C[N+]3(C)CCCC3)CSC12)c1csc(N)n1,0,5,True,,True,"[0.5,0.7)"
M_95266b84d5c44720,calibration,0.34545454545454546,M_bf125ee270f3d26d,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,1,0,True,,True,"[0.3,0.5)"
M_ad3ef032f8a17559,calibration,0.42105263157894735,M_98195c408e569e2c,CC(C)(C)c1n[nH]c(=S)n(N)c1=O,0,0,True,,True,"[0.3,0.5)"
M_a98ee7e7ff071f88,calibration,0.3235294117647059,M_f83a98098e1360b0,C=CCOc1nc(OCC=C)nc(OCC=C)n1,0,0,False,cLogP,False,"[0.3,0.5)"
M_decbe0d031b32f1b,calibration,0.39285714285714285,M_592ec5df7dee6483,Cc1cccc(CN2CCN(C(c3ccccc3)c3ccc(Cl)cc3)CC2)c1,0,0,True,,True,"[0.3,0.5)"
M_00bf07372ac8e932,calibration,0.38636363636363635,M_af3731b2bbdb8129,CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,0,0,True,,True,"[0.3,0.5)"
M_0577fabe2e762b25,calibration,0.2875,M_fdb10e6b0c4171d1,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,1,0,False,cLogP;TPSA;HBD;HBA,False,"[0,0.3)"
M_05e87d3f308d0c2b,calibration,0.4772727272727273,M_323fcc15af3f2ddb,CCOC(=O)c1ccccc1C(=O)OCC,0,0,True,,True,"[0.3,0.5)"
M_244bed82ff3bd21c,calibration,0.5185185185185185,M_5464dd1c03231261,O=c1c2ccccc2oc2ccccc12,0,1,True,,True,"[0.5,0.7)"
M_0736e5735398510a,calibration,0.7241379310344828,M_2cb8b0540d8b573e,CCCCCCCCOc1ccc(C(=O)O)cc1,1,2,True,,True,"[0.7,1]"
M_99e03b0726a83587,calibration,0.27380952380952384,M_ea1b4c6bade389e8,CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21,0,0,False,HBA,False,"[0,0.3)"
M_27e78ff3db3ffaae,calibration,0.39655172413793105,M_ba02ac481121253e,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,0,0,True,,True,"[0.3,0.5)"
M_3064cefb49452f10,calibration,0.48,M_a1d5add9453f1b64,CC(=O)OCCOC(C)=O,0,0,True,,True,"[0.3,0.5)"
M_92623ccd36bc322b,calibration,0.35714285714285715,M_f2e394232156ef1f,C1COCCN1,0,0,True,,True,"[0.3,0.5)"
M_27b4bd7a9647c7d2,calibration,0.2857142857142857,M_349682f56c5ffcef,C=C1CCC=C(C)CCC2C1CC2(C)C,0,0,True,,True,"[0,0.3)"
M_ba988f58ecb80994,calibration,0.3,M_e8a5bbfafd232cb6,CC(=O)c1c(C)cc(C(C)(C)C)cc1C,0,0,True,,True,"[0.3,0.5)"
M_b44a14a9a92d6e73,calibration,0.3333333333333333,M_3f5d5a797945beb3,OCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_f26660e592c94b1d,calibration,0.21739130434782608,M_db8edb5710f55d5c,NC(=O)c1ccccc1O,0,0,True,,False,"[0,0.3)"
M_8a0063841f2d259f,calibration,0.3235294117647059,M_aae0ab0ae404760e,N=C(N)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_1cc477c64854dbea,calibration,0.2125,M_02a8dd3c9491e916,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,1,0,True,,False,"[0,0.3)"
M_ef641fb4f68038ae,calibration,0.5396825396825397,M_64048eabf396d932,CN(CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)c1ccccn1,1,1,True,,True,"[0.5,0.7)"
M_1159732b94001fa5,calibration,0.5128205128205128,M_f1493e50edd0b7f9,OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1,1,1,True,,True,"[0.5,0.7)"
M_fc02cb4137b2d4f0,calibration,0.375,M_9af4c2f13078f63b,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_c57dc96081d76b12,calibration,0.5714285714285714,M_de94a081ecbd4cd4,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,0,1,True,,True,"[0.5,0.7)"
M_04dc25ee088f919d,calibration,0.3157894736842105,M_28fc66992c93b32d,Oc1ccc(Cl)c(Cl)c1Cl,1,0,True,,True,"[0.3,0.5)"
M_6b60f40c7c9acf5f,calibration,0.35294117647058826,M_d5ff2591f8295a49,C1CCC(SSC2CCCCC2)CC1,0,0,True,,True,"[0.3,0.5)"
M_a151eb01544a8354,calibration,0.4791666666666667,M_356aff16676a881c,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0,True,,True,"[0.3,0.5)"
M_1af0251587cc94d7,calibration,0.5348837209302325,M_e0f950bf506f4d17,O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1,0,1,True,,True,"[0.5,0.7)"
M_cab44470ea1d730d,calibration,0.6666666666666666,M_eba8c3ad7edb6645,CCOC(=O)C=Cc1ccccc1,0,6,True,,True,"[0.5,0.7)"
M_22d2601d6b3f4367,calibration,0.32075471698113206,M_236d10020df5e5a5,CN(C)CCN(Cc1ccc(Cl)cc1)c1ccccn1,0,0,True,,True,"[0.3,0.5)"
M_67cb23ef6c9d9356,calibration,0.4583333333333333,M_551994cbde46e2fd,CCCCCCCCCCCCCCCCCC(=O)OCCO,0,0,True,,True,"[0.3,0.5)"
M_cd7159d52b0abe7c,calibration,0.46511627906976744,M_2cb8b0540d8b573e,CCCCCCCCOc1ccc(C(=O)O)cc1,1,0,True,,True,"[0.3,0.5)"
M_7b589bcf7f2f1d7b,calibration,0.39622641509433965,M_21604ac3038285ec,CN=C(NCc1cnc(Cl)s1)N[N+](=O)[O-],0,0,True,,True,"[0.3,0.5)"
M_5198b8add8d628d5,calibration,0.2708333333333333,M_6afdf610179609a7,CCOC(=O)c1ccc(C)cc1,0,0,True,,True,"[0,0.3)"
M_e82c437a2820d1f1,calibration,0.32653061224489793,M_344fe52aad108b1d,OCc1ccc(Cl)cc1Cl,0,0,True,,True,"[0.3,0.5)"
M_660af18117987f30,calibration,0.3125,M_7b37e59d2eb1b43f,Oc1ccccc1-c1ccccc1,1,0,True,,True,"[0.3,0.5)"
M_af41550b829a0e4d,calibration,0.2631578947368421,M_763051b4ed814c18,CN1C(=O)CC(C)(c2ccccc2)C1=O,0,0,True,,True,"[0,0.3)"
M_0dd6d8b12ffb9345,calibration,0.4222222222222222,M_1d76f2dcaa7d2ae4,O=C(O)Cc1ccc(Cl)cc1Cl,0,0,True,,True,"[0.3,0.5)"
M_68b456c6708e761b,calibration,0.2564102564102564,M_1e1cf5fd863e6381,CC1=CC2C3CC(C=C3C)C2C1,0,0,True,,True,"[0,0.3)"
M_4de082dd2427fdea,calibration,0.37777777777777777,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,cLogP;TPSA;HBD;HBA,False,"[0.3,0.5)"
M_fa80273b2232b0cf,calibration,0.35714285714285715,M_9d24faff45b1de36,Cc1ccc(C(C)C)c(O)c1,1,0,True,,True,"[0.3,0.5)"
M_21bc051ab1c6f04a,calibration,0.358974358974359,M_074152045aa230ef,OCC=Cc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_5da7125d2451b1b2,calibration,0.6666666666666666,M_a25310c7027dba6a,O=NN1CCCCCCC1,0,3,True,,True,"[0.5,0.7)"
M_6f8ed4623af581be,calibration,0.28888888888888886,M_42229333bfb19a12,CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C,0,0,False,cLogP,False,"[0,0.3)"
M_c87b7a7a34ed4cbe,calibration,0.3076923076923077,M_f2e394232156ef1f,C1COCCN1,0,0,False,molecular_weight,False,"[0.3,0.5)"
M_ccf5936ede7021bb,calibration,0.3125,M_2d2955164b2abb24,NCC(O)c1ccc(O)cc1,0,0,True,,True,"[0.3,0.5)"
M_48d869a96ab97734,calibration,0.4642857142857143,M_b336526087302099,O=C(O)c1ccccc1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_90642a0cdb70ba58,calibration,0.676923076923077,M_7f755541b8d430b4,CC(=O)OCC1=C(C(=O)O)N2C(=O)C(NC(=O)Cc3ccccc3)C2SC1,0,2,True,,True,"[0.5,0.7)"
M_35daa53e9466f47f,calibration,0.2717391304347826,M_04c814d385e8f5cf,CCCCCCCCCC(=O)OC1CCC2C3CC=C4CC(=O)CCC4C3CCC12C,0,0,True,,True,"[0,0.3)"
M_8c2555ede47f3b4e,calibration,0.27956989247311825,M_b74815533e364c37,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,0,0,True,,True,"[0,0.3)"
M_80c2825700926437,calibration,0.2459016393442623,M_0c64fc63384e8047,CC(=O)NC(C(O)CC(=O)C(=O)O)C(O)C(O)C(O)CO,0,0,False,cLogP;HBD,False,"[0,0.3)"
M_aa9a47a2b6a82217,calibration,0.4444444444444444,M_30aeb0d583a4b9b8,O=C1c2ccccc2Cc2ccccc21,1,0,True,,True,"[0.3,0.5)"
M_a07a0a1d2ddb0d32,calibration,0.45652173913043476,M_69ff4ae529a664a4,COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-],0,0,True,,True,"[0.3,0.5)"
M_f6efc1f8e3b49aa5,calibration,0.5416666666666666,M_bf8d37d641ac6be2,Nc1ccc(Cl)cc1Cl,0,2,True,,True,"[0.5,0.7)"
M_c905362868671a35,calibration,0.26666666666666666,M_00afbb87cc755a4b,OCCc1ccccc1,0,0,True,,True,"[0,0.3)"
M_56d0be54b7eb3b36,calibration,0.43283582089552236,M_b7b0586c02f77202,O=C(O)c1cc(O)c2c(O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc3c(-c3c4cc(C(=O)O)cc(O)c4c(O)c4c(OC5OC(CO)C(O)C(O)C5O)cccc34)c2c1,0,0,False,HBD,False,"[0.3,0.5)"
M_c116d02c14d94113,calibration,0.39473684210526316,M_9fab5620e478e9d6,CC(Cc1ccccc1)N(C)C,0,0,True,,True,"[0.3,0.5)"
M_f7ff2dab57638f8e,calibration,0.2692307692307692,M_e008fd7a03ff240f,CCC1(C)CC(=O)NC(=O)C1,0,0,True,,True,"[0,0.3)"
M_c38688c1718db3bb,calibration,0.6212121212121212,M_ade8ae778452f413,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,1,1,True,,True,"[0.5,0.7)"
M_9b79919e7604cc3b,calibration,0.35294117647058826,M_03399ba4a8b39d08,FC(F)(F)c1ccccc1Cl,0,0,True,,True,"[0.3,0.5)"
M_7aa2262c615f7be1,calibration,0.3181818181818182,M_208c48ab7148e1f9,O=C1CCCCCCCCCCC1,0,0,True,,True,"[0.3,0.5)"
M_87c80162c658a457,calibration,0.35,M_de94a081ecbd4cd4,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,0,0,True,,True,"[0.3,0.5)"
M_e3a60af5332b098c,calibration,0.25925925925925924,M_f3edec8ec3dbf3da,Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O,0,0,False,ring_count,False,"[0,0.3)"
M_ade9686cfdc757b0,calibration,0.64,M_a46f45358ba0dff5,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,0,1,True,,True,"[0.5,0.7)"
M_bd3382aeb7faf36e,calibration,0.6779661016949152,M_c2cb36a3ddcb0548,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,0,1,True,,True,"[0.5,0.7)"
M_c11ee9f9d3308344,calibration,0.32558139534883723,M_70a54b02d96b8c16,CC1(C)C2=CCCC(C)(C)C23CCC1C3,0,0,True,,True,"[0.3,0.5)"
M_538e5865a240430c,calibration,0.5357142857142857,M_fdd657f468b62315,CCNc1cccc(C)c1,0,3,True,,True,"[0.5,0.7)"
M_182bf4ca3503c6b5,calibration,0.3333333333333333,M_8dddc907c0829ef9,OC1CCCCC1c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_ea85a7134058aafc,calibration,0.43137254901960786,M_12a220cc064a52ab,CN1CCC(=C2c3ccccc3CC(=O)c3sccc32)CC1,0,0,True,,True,"[0.3,0.5)"
M_f3113ed5246a99f4,calibration,0.7,M_4c4ef49c38f58ec4,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,0,2,True,,True,"[0.7,1]"
M_4bc1c721a0000f5d,calibration,0.4666666666666667,M_993950c1a7369470,CCSC(=O)N(CC)CC,0,0,True,,True,"[0.3,0.5)"
M_a0df7a606a7fe12b,calibration,0.25316455696202533,M_699efc6f5c590d77,CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC,0,0,True,,True,"[0,0.3)"
M_1718c0430977ec95,calibration,0.4375,M_a7463ae046ce7bd1,CC(C)CC(=O)OCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_37378682c8dc89c5,calibration,0.2127659574468085,M_286ee54b6d55db9e,O=[N+]([O-])c1ccc(F)cc1F,0,0,True,,False,"[0,0.3)"
M_716e53b4a2f4edbc,calibration,0.3333333333333333,M_d5ff2591f8295a49,C1CCC(SSC2CCCCC2)CC1,0,0,True,,True,"[0.3,0.5)"
M_22b52a4048a44746,calibration,0.41304347826086957,M_3523cbba93cdc57f,O=C(O)Cc1ccccc1Oc1ccc(Cl)cc1Cl,0,0,True,,True,"[0.3,0.5)"
M_5d90141af7617684,calibration,0.3,M_ca0302c76acc3620,Cc1cc(C)c(O)c(C)c1,0,0,True,,True,"[0.3,0.5)"
M_11935c1b0df1f26a,calibration,0.5416666666666666,M_8733fcc2c53c7d37,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,0,1,True,,True,"[0.5,0.7)"
M_101ea8b413374a15,calibration,0.5111111111111111,M_3198af504b654df0,O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccc(Cl)cc1,1,2,True,,True,"[0.5,0.7)"
M_fba3cd5cdab0a401,calibration,0.96875,M_ad20bdc18825f5e0,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,0,2,True,,True,"[0.7,1]"
M_310ba29c3c361c21,calibration,0.35555555555555557,M_5f25389ce1fe2337,CC(=O)C1(C)CC2=C(CCCC2(C)C)CC1C,1,0,True,,True,"[0.3,0.5)"
M_f0eb5aad49ab5b12,calibration,0.4146341463414634,M_d8710fdaade795cc,O=C(O)c1cccc(Cl)c1Cl,0,0,True,,True,"[0.3,0.5)"
M_1a1aa950e6b22cef,calibration,0.27586206896551724,M_ad0698c174d43577,Cc1cccc(C)c1NC(=O)CN(CC(=O)O)CC(=O)O,0,0,True,,True,"[0,0.3)"
M_24714333ccaf0181,calibration,0.36363636363636365,M_72b93948cad72955,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1,0,True,,True,"[0.3,0.5)"
M_c11c718055e384da,calibration,0.5510204081632653,M_85776994fbfa3562,COC(=O)Nc1nc2cc(C(=O)c3cccs3)ccc2[nH]1,1,1,True,,True,"[0.5,0.7)"
M_ef9f006162322234,calibration,0.34146341463414637,M_03d66763276b2c59,Cc1ccc2ncccc2c1,0,0,True,,True,"[0.3,0.5)"
M_a80f38f85238da6c,calibration,0.43859649122807015,M_a457524c9f5a4a99,COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3,0,0,True,,True,"[0.3,0.5)"
M_716710b501e73b9d,calibration,0.5151515151515151,M_14a8d3f67fdcf457,Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C,1,1,True,,True,"[0.5,0.7)"
M_d3a7ea8ad0ca9479,calibration,0.18518518518518517,M_d5958229e9ab563e,CC1=C2C3OC(=O)C(C)C3CCC2(C)C=CC1=O,0,0,False,ring_count,False,"[0,0.3)"
M_f6c60418c6e09493,calibration,0.5675675675675675,M_226a68ed465d252d,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0,1,True,,True,"[0.5,0.7)"
M_f76db574f8f50320,calibration,0.515625,M_a457524c9f5a4a99,COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3,0,1,True,,True,"[0.5,0.7)"
M_1fec2e6032a7893a,test,0.3469387755102041,M_8dc3c62e63dff04b,CCOc1ccc(N)c([N+](=O)[O-])c1,0,0,True,,True,"[0.3,0.5)"
M_bb7db521275b5424,test,0.4716981132075472,M_97df6318d37dbefe,Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_83204d7da64e16fd,test,0.5,M_c60a7e4a016ee82a,O=C(O)Cc1c[nH]c2ccccc12,0,1,True,,True,"[0.5,0.7)"
M_7a997c50f61daed9,test,0.46153846153846156,M_8c6ec5f1da4ce648,CC1(C)C(C=C(Cl)C(F)(F)F)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,1,0,True,,True,"[0.3,0.5)"
M_aa531ec704ef17b4,test,0.23880597014925373,M_7b83bd437831bf27,COc1ccc(OC)c(C(O)C(C)N)c1,0,0,True,,False,"[0,0.3)"
M_d0e8d4e8c92f2ed9,test,0.2631578947368421,M_0af8c75e0255c790,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,0,0,True,,True,"[0,0.3)"
M_f50474da123ecd19,test,0.34375,M_62e4b59640266b1b,COC(=O)c1ccc(C(=O)OC)cc1,0,0,True,,True,"[0.3,0.5)"
M_33c85ac5b7c5eefc,test,0.43103448275862066,M_97df6318d37dbefe,Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_367201e7959ca29f,test,0.43478260869565216,M_07d73ed640431512,O=C(O)c1cccnc1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_8616188a20806b08,test,0.5423728813559322,M_2c945359903ab291,CCNC1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21,0,1,True,,True,"[0.5,0.7)"
M_0c0040d4ebd87ab6,test,0.3181818181818182,M_208c48ab7148e1f9,O=C1CCCCCCCCCCC1,0,0,True,,True,"[0.3,0.5)"
M_132f2cb30d194c0e,test,0.6086956521739131,M_a46f45358ba0dff5,CN1C(=O)CN=C(c2ccccc2)c2cc(Cl)ccc21,0,1,True,,True,"[0.5,0.7)"
M_9a7c15ad40f12eb3,test,0.20689655172413793,M_47f471619cd3968b,CC1NCCOC1c1ccccc1,0,0,False,molecular_weight,False,"[0,0.3)"
M_e3a9041eb18e6d08,test,0.4489795918367347,M_44e5543f373d3c34,CCc1cnc(C(=O)O)c(C(=O)O)c1,0,0,True,,True,"[0.3,0.5)"
M_1d20f4a4bfa7cb44,test,0.24285714285714285,M_e24a724dfd7dc901,Cc1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O,0,0,True,,False,"[0,0.3)"
M_36d39449f8663a97,test,0.40625,M_af65266340c2de7b,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(O)CCC12,0,0,True,,True,"[0.3,0.5)"
M_c69dec033446b4d0,test,0.28,M_48762ae38224af77,Cc1ccccn1,0,0,True,,True,"[0,0.3)"
M_ab34b42188631f07,test,0.21428571428571427,M_78e7e8a753a32a68,CCCC1(CCc2ccccc2)CC(=O)C(C(CC)c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(=O)O1,1,0,True,,False,"[0,0.3)"
M_d203510713340f57,test,0.24528301886792453,M_e709a94c78ae6b80,CCOC(=O)c1ccc(O)cc1,0,0,True,,False,"[0,0.3)"
M_087b53a0a567ea22,test,0.5405405405405406,M_77943cf48c31abd3,CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,0,2,True,,True,"[0.5,0.7)"
M_1cc8b5b1216ed764,test,0.38392857142857145,M_620697f8a651372c,CCOC(=O)CCC(=O)OC1C(OC2C(C)C(OC3CC(C)(OC)C(O)C(C)O3)C(C)C(=O)OC(CC)C(C)(O)C(O)C(C)C(=O)C(C)CC2(C)O)OC(C)CC1N(C)C,0,0,False,molecular_weight;HBA;heavy_atoms,False,"[0.3,0.5)"
M_fb7798f75f8e7a9d,test,0.7777777777777778,M_e4dc0eada9af64df,O=C1CCCCCN1,0,1,True,,True,"[0.7,1]"
M_82e01dd4368adb40,test,0.30434782608695654,M_bce5f4a412d352bd,CN(C)C(=O)Oc1ccc[n+](C)c1,0,0,True,,True,"[0.3,0.5)"
M_236c497389fbafcb,test,0.36363636363636365,M_729ca7f04d90f9c7,CC=Cc1ccc(OC)cc1,0,0,True,,True,"[0.3,0.5)"
M_5a58b7921bfacc7a,test,0.38461538461538464,M_6d68ea346a2030cf,NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4F)c3c2Cl)CC12CC2,0,0,True,,True,"[0.3,0.5)"
M_2d75d262c206e22e,test,0.45454545454545453,M_8597ddc437d436dd,O=C(O)c1cc(Cl)ccc1Cl,0,0,True,,True,"[0.3,0.5)"
M_ac9c7652142449dc,test,0.3142857142857143,M_a0d3a194494e9054,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,0,0,False,cLogP,False,"[0.3,0.5)"
M_cf08e032282ef83b,test,0.28125,M_e6008ac24d413469,c1ccc2c(c1)Nc1ccccc1S2,1,0,True,,True,"[0,0.3)"
M_9187b3561cd026ae,test,0.45,M_0dd55e4f408730d4,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1,0,True,,True,"[0.3,0.5)"
M_c0fbd0b5fcf30c1a,test,0.46,M_31783ebcde22e4eb,Cc1ccccc1OCC(O)CO,0,0,True,,True,"[0.3,0.5)"
M_3a00b8613b55b22b,test,0.49230769230769234,M_a34f7b46c9116c0b,CC(=O)OCC(=O)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,0,0,True,,True,"[0.3,0.5)"
M_784b9e303f61f4be,test,0.6896551724137931,M_dd366f2795eefed3,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,1,1,True,,True,"[0.5,0.7)"
M_24cd4af1b868ed71,test,0.25,M_7b384a95b812e6b0,CN(C)P(=O)(N(C)C)N(C)C,0,0,True,,False,"[0,0.3)"
M_a8d1f3da14ad6005,test,0.48,M_b6723bd9c5f60d19,O=C(O)COc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_8e8ec6a247a18131,test,0.32432432432432434,M_6989ddaa81717c33,Cn1c(N)nc2[nH]cnc2c1=O,0,0,True,,True,"[0.3,0.5)"
M_0d89d94532ad49fc,test,0.425531914893617,M_6692c3b64d343f3b,CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_8f8c96c2ff82d420,test,0.4528301886792453,M_006730b97e307ff9,O=C(O)CCCc1c[nH]c2ccccc12,0,0,True,,True,"[0.3,0.5)"
M_895382b9647f1825,test,0.29411764705882354,M_18a8dbef4509ec7e,CCCCN1C=CN(C)C1,0,0,True,,True,"[0,0.3)"
M_39abbb486ceabce6,test,0.2682926829268293,M_b7f99314648fcbf4,O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,1,0,True,,True,"[0,0.3)"
M_fd720ae35583a532,test,0.32142857142857145,M_11821d89fd7d01c5,CC1CCC(=O)O1,0,0,True,,True,"[0.3,0.5)"
M_66c90c2d6526db4a,test,0.38461538461538464,M_809d10d2a022b4b1,CC1CCc2nccnc21,0,0,True,,True,"[0.3,0.5)"
M_a82ab7e906b02e6c,test,0.4418604651162791,M_fa4ce0add8158ba8,CCCCCCCCc1ccc(S(=O)(=O)O)cc1,0,0,True,,True,"[0.3,0.5)"
M_e4306a05b1e08d6e,test,0.39285714285714285,M_dee097a2f3d7e55e,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0,0,True,,True,"[0.3,0.5)"
M_57a4b2b2c34e85e4,test,0.3235294117647059,M_b28705748bb84366,CCCCCCCCCCCCCC[n+]1ccccc1,1,0,True,,True,"[0.3,0.5)"
M_0b662fd81a187bd9,test,0.37254901960784315,M_0f581661fa079254,CCCOC(=O)c1cc(O)c(O)c(O)c1,1,0,False,molecular_weight;TPSA;HBD;HBA;ring_count;heavy_atoms,False,"[0.3,0.5)"
M_b28b1c7406d2de12,test,0.328125,M_fdb5ad6a8397f0aa,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,0,0,True,,True,"[0.3,0.5)"
M_741c46cec57a6d01,test,0.28125,M_84c1a1774fc72d02,Cc1c[nH]c2ccccc12,0,0,True,,True,"[0,0.3)"
M_6f6c8c1c4158112c,test,0.5205479452054794,M_b89479e87e862824,CS(=O)(=O)NC(=O)CCCC=CCC1C(=O)CC(O)C1C=CC(O)COc1ccccc1,0,1,True,,True,"[0.5,0.7)"
M_fd3234e6f7250cb5,test,0.40816326530612246,M_89914551da83261c,CCCCCCCCC=CCCCCCCCC(=O)O,0,0,True,,True,"[0.3,0.5)"
M_c2e3f498c009ea56,test,0.2807017543859649,M_8eef0f6ecd655f23,COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2,1,0,True,,True,"[0,0.3)"
M_6d273dae49983c3f,test,0.39473684210526316,M_03c22ddfbd09877f,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,1,0,True,,True,"[0.3,0.5)"
M_ae5f0b7df441d6a4,test,0.5084745762711864,M_6f29a19c33efe45e,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,0,1,True,,True,"[0.5,0.7)"
M_71207c4dbc9a424e,test,0.5769230769230769,M_8314e5765635885d,C=CC(=O)OCCOC(=O)C=C,0,7,True,,True,"[0.5,0.7)"
M_7cc6ecfc4117e273,test,0.3157894736842105,M_a82fc79a6183047c,O=S1(=O)CCCO1,0,0,True,,True,"[0.3,0.5)"
M_1b7223c084cb85dd,test,0.6233766233766234,M_4327769254185e74,COc1ccc2cc1Oc1cc3c(cc1OC)CC[N+](C)(C)C3Cc1ccc(cc1)Oc1c(OC)c(OC)cc3c1C(C2)[N+](C)(C)CC3,0,1,False,ring_count,False,"[0.5,0.7)"
M_137b29f82c79b722,test,0.45454545454545453,M_c61d1efd349614d5,N=C(N)NCC1COc2ccccc2O1,0,0,True,,True,"[0.3,0.5)"
M_6af0d04de4c250f2,test,0.2916666666666667,M_1aa73e1313b880ad,CC(C)CCCC(C)CCO,0,0,False,cLogP,False,"[0,0.3)"
M_7062359cf76f8d1c,test,0.22857142857142856,M_a0fed1dee1cc886b,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0,0,True,,False,"[0,0.3)"
M_63d332965c1659ae,test,0.5135135135135135,M_23f9d3816bec662a,O=C1CCC(C(=O)N2CSCC2C(=O)O)N1,0,1,True,,True,"[0.5,0.7)"
M_7309bb7495f2d2c3,test,0.35,M_1aa1ca021de45314,CC(C)(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1,1,0,True,,True,"[0.3,0.5)"
M_2fd6580f92c4bd32,test,0.23076923076923078,M_a4ce72a41a1c7b23,COC(=O)C=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC=C(C)C=CC(=O)O,0,0,True,,False,"[0,0.3)"
M_85dde799322878fb,test,0.23943661971830985,M_d5994aff77471a8f,CC(=O)NC1C(O)OC(CO)C(O)C1OC1OC(C(=O)O)C(OC2OC(CO)C(O)C(OC3OC(C(=O)O)C(O)C(O)C3O)C2NC(C)=O)C(O)C1O,0,0,False,cLogP;TPSA;HBD,False,"[0,0.3)"
M_4220f9321b078de2,test,0.5185185185185185,M_b2fb2fef326d6328,O=S(=O)(O)c1ccccc1O,0,2,True,,True,"[0.5,0.7)"
M_a938193467b83794,test,0.5833333333333334,M_4919b6cd5b692137,CN(C)c1ccc(C(=N)c2ccc(N(C)C)cc2)cc1,1,3,True,,True,"[0.5,0.7)"
M_60dc8c5e293285a9,test,0.3170731707317073,M_692faa02518d1ca2,O=[N+]([O-])c1ccccc1CCO,0,0,True,,True,"[0.3,0.5)"
M_5db9a53767344c66,test,0.38235294117647056,M_cdc327033eeea935,O=C(O)Cc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_4f8873aa7f834e16,test,0.6739130434782609,M_3b2e3b3623e3609f,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0,2,True,,True,"[0.5,0.7)"
M_98e6196ecad07f45,test,0.3275862068965517,M_356aff16676a881c,CCCCNC(=O)NS(=O)(=O)c1ccc(C)cc1,0,0,True,,True,"[0.3,0.5)"
M_638bf314b9242f71,test,0.4117647058823529,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,0,True,,True,"[0.3,0.5)"
M_13bebe9dd611430c,test,0.35135135135135137,M_02a8dd3c9491e916,COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12,1,0,True,,True,"[0.3,0.5)"
M_fb673c9edbc2f6c5,test,0.42857142857142855,M_4b6b1236f1c31d28,NC(Cc1ccccc1)C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_ada2cb9996ac4a02,test,0.28888888888888886,M_1b9ba310c49e3fde,Cc1ccccc1CCl,0,0,True,,True,"[0,0.3)"
M_be3764eada541d45,test,0.4482758620689655,M_904a7fb4e0dd31cc,Cc1ccc(N(C)C)cc1,0,0,True,,True,"[0.3,0.5)"
M_cf8bb123433d161c,test,0.375,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,0,True,,True,"[0.3,0.5)"
M_8da1e65c62277f6e,test,0.3181818181818182,M_6a7272cca00d2c67,O=C(O)c1nc(=O)[nH]c(=O)[nH]1,0,0,False,cLogP,False,"[0.3,0.5)"
M_c0458770db818adc,test,0.5303030303030303,M_24f9c487b37bcbf0,CC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3(F)C(O)CC21C,0,2,True,,True,"[0.5,0.7)"
M_788867ba7027134a,test,0.26881720430107525,M_7c5825b9b7eaad34,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0,True,,True,"[0,0.3)"
M_091a408cee2743d2,test,0.5526315789473685,M_babad5ffdf214666,COc1cc(C=O)ccc1O,0,1,True,,True,"[0.5,0.7)"
M_b351ad47ee42490e,test,0.17647058823529413,M_fbcca452e2f4ee53,CN(C)C,0,0,True,,False,"[0,0.3)"
M_eb3a03fe178865e3,test,0.5660377358490566,M_97df6318d37dbefe,Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,0,1,True,,True,"[0.5,0.7)"
M_19bde7944f48eb53,test,0.46511627906976744,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0,True,,True,"[0.3,0.5)"
M_52052cc78187a61c,test,0.18181818181818182,M_a82fc79a6183047c,O=S1(=O)CCCO1,0,0,True,,False,"[0,0.3)"
M_0374c682c6ffe3d6,test,0.5573770491803278,M_3687f4fb15ba3d75,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1,0,1,True,,True,"[0.5,0.7)"
M_45b4e3fb71aa28b3,test,0.27692307692307694,M_f7f3c707a39a6e78,CC(CN1CCOCC1)C(C(=O)N1CCCC1)(c1ccccc1)c1ccccc1,0,0,True,,True,"[0,0.3)"
M_5ad5e38ab6c5cb13,test,0.40425531914893614,M_e00d9f33df0e463e,CNC1(c2ccccc2Cl)CCCCC1=O,0,0,True,,True,"[0.3,0.5)"
M_4fe58d8c4af6af7c,test,0.28,M_8166f4be4adac52a,CCOC(=O)c1ccc(N(C)C)cc1,0,0,True,,True,"[0,0.3)"
M_8961d5f44aa2c88e,test,0.4166666666666667,M_3c994ab713087ac0,CCCCCc1ccc(C)cc1O,1,0,True,,True,"[0.3,0.5)"
M_483919ccfc225a7d,test,0.40860215053763443,M_f72d6d635f46888a,COC1(NC(O)=c2sc(=C(C(N)=O)C(=O)O)s2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,0,0,True,,True,"[0.3,0.5)"
M_e5e737eeb654b1f2,test,0.5058823529411764,M_07c9e08f7341a7cc,CCC(=O)OCC(=O)C1(OC(=O)CC)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(Cl)C(O)CC21C,1,1,True,,True,"[0.5,0.7)"
M_d444a6291092dc8d,test,0.5535714285714286,M_6bf825e76294f255,O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0,1,True,,True,"[0.5,0.7)"
M_ec4bc4de3bd635f4,test,0.6153846153846154,M_f7d99d6ff9a5fb03,Nc1ccc(S(=O)(=O)O)cc1,0,3,True,,True,"[0.5,0.7)"
M_b22b522de61c3f67,test,0.47368421052631576,M_91a37429a094820b,Nc1nc(N)nc(Cl)n1,0,0,True,,True,"[0.3,0.5)"
M_d365ea3d05e796bb,test,0.20454545454545456,M_5ba7ab0c62ce2e05,C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,0,0,True,,False,"[0,0.3)"
M_e165383ae143c8fc,test,0.6086956521739131,M_77120d4f215b3f6a,Cc1ccc(C(=O)O)cc1,0,3,True,,True,"[0.5,0.7)"
M_93164f61103d508d,test,0.3125,M_af65266340c2de7b,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(O)CCC12,0,0,True,,True,"[0.3,0.5)"
M_d2c5ea1cdadf4bed,test,0.2647058823529412,M_2a8bc36cbb493a87,Nc1nc(CC(=O)O)cs1,0,0,False,cLogP;TPSA,False,"[0,0.3)"
M_19161b6398f88cce,test,0.4166666666666667,M_10889c001808f998,COC(=O)c1ccc(C)cc1,0,0,True,,True,"[0.3,0.5)"
M_4aff775f0c11e10f,test,0.4375,M_d29de9b2993364ed,CC(=O)c1ccccc1O,0,0,True,,True,"[0.3,0.5)"
M_efbf2a0765f356e5,test,0.30952380952380953,M_4f25fc6d47a54c50,OCc1cccc(Oc2ccccc2)c1,1,0,True,,True,"[0.3,0.5)"
M_eb9db586b6a629ac,test,0.36666666666666664,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,molecular_weight;cLogP;TPSA;HBD;HBA;ring_count;heavy_atoms,False,"[0.3,0.5)"
M_ad25e6784ceb9d24,test,0.3333333333333333,M_688656312d7625c6,CCOC(=O)Cc1ccc(-c2ccccc2)cc1,0,0,False,molecular_weight;TPSA;HBA;rotatable_bonds;heavy_atoms,False,"[0.3,0.5)"
M_3221e44d4c83844a,test,0.38461538461538464,M_591539e115a9311d,CC(C)c1cccc(O)c1,1,0,True,,True,"[0.3,0.5)"
M_e30cd5758f6fc2bc,test,0.6041666666666666,M_37930f5d2eb63359,Nc1ccn(C2CSC(CO)O2)c(=O)n1,0,1,True,,True,"[0.5,0.7)"
M_e33f1d1a7dc248ef,test,0.24719101123595505,M_80c70e919584ee44,CCN1CCC2(CC1)COc1cc3c(cc12)N(C(=O)c1ccc(-c2ccc(-c4nnc(C)o4)cc2C)cc1)CC3,1,0,True,,False,"[0,0.3)"
M_829a4cb4468bf909,test,0.24074074074074073,M_864a8b1cc87098b3,CCOC(=O)OCC,0,0,True,,False,"[0,0.3)"
M_4372f7a7c206c91f,test,0.5416666666666666,M_3ca9a1a9e2703f80,Oc1ccc(Cl)cc1Cl,1,2,True,,True,"[0.5,0.7)"
M_32120c6b0e2d7c89,test,0.3023255813953488,M_24e0e8deb961d899,CC(C)(O)CCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_a8d92e098fbbe0cc,test,0.35294117647058826,M_e8a5bbfafd232cb6,CC(=O)c1c(C)cc(C(C)(C)C)cc1C,0,0,True,,True,"[0.3,0.5)"
M_21970e31a373f137,test,0.3404255319148936,M_41d51fc8e8254961,Cc1ncsc1CCO,0,0,True,,True,"[0.3,0.5)"
M_a816274fbc7281ec,test,0.3404255319148936,M_8dc3c62e63dff04b,CCOc1ccc(N)c([N+](=O)[O-])c1,0,0,True,,True,"[0.3,0.5)"
M_c9459201e6c975ba,test,0.3448275862068966,M_fa594c98a8e9471f,C=CN1CCCCCC1=O,0,0,True,,True,"[0.3,0.5)"
M_5f096d907a077445,test,0.47619047619047616,M_010fdd2b4bc686e1,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1,0,0,True,,True,"[0.3,0.5)"
M_fbd955820f0e4f91,test,0.22666666666666666,M_0395cc5436faeb38,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,0,0,True,,False,"[0,0.3)"
M_cab9f58582ab17ec,test,0.3225806451612903,M_90490e490f658b23,O=S(=O)(O)c1ccc2c(N=Nc3ccc(S(=O)(=O)O)c4ccccc34)c(O)c(S(=O)(=O)O)cc2c1,0,0,False,cLogP,False,"[0.3,0.5)"
M_680bee5ee6c9f3a9,test,0.4074074074074074,M_880b565cf2c08f8a,c1ccc2c(c1)ccc1ccccc12,0,0,True,,True,"[0.3,0.5)"
M_bb69b67fa1c8b867,test,0.45652173913043476,M_791b461e9cb2ab13,NC(=O)c1ccc([N+](=O)[O-])cc1Cl,0,0,True,,True,"[0.3,0.5)"
M_3cdfafe4b752b3d1,test,0.2537313432835821,M_b74815533e364c37,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,0,0,True,,True,"[0,0.3)"
M_ce5b501735b06517,test,0.4411764705882353,M_540da1e5f73bfb5b,CC(N)Cc1ccc(O)cc1,0,0,True,,True,"[0.3,0.5)"
M_198bc885ca3dac35,test,0.4,M_27dacb226b18e24b,c1ccc(-c2ccccc2)cc1,0,0,True,,True,"[0.3,0.5)"
M_cab4c838e652d9a1,test,0.2222222222222222,M_d146b0b0fcce1a0a,CC[n+]1ccccc1,0,0,True,,False,"[0,0.3)"
M_6aa052f2cebc0952,test,0.25,M_cecc746ec1917270,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,1,0,True,,False,"[0,0.3)"
M_d4a73c43e83a7866,test,0.24,M_15e276c1099d9650,Cc1[nH]c(C)c(Cl)c(=O)c1Cl,0,0,True,,False,"[0,0.3)"
M_db19fb59dfbee5a5,test,0.22727272727272727,M_cfad5bc1fc79be06,Nc1nc(N)nc(N)n1,0,0,True,,False,"[0,0.3)"
M_4fa2f4f678d01cdf,test,0.5,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,1,False,cLogP;HBD,False,"[0.5,0.7)"
M_2adc6d1ebee1b302,test,0.5294117647058824,M_8f2e183d6fbd70f0,CCOc1ccc(N)cc1,0,1,True,,True,"[0.5,0.7)"
M_c8b0fd24e3e9e489,test,0.3333333333333333,M_ffadb0d25a7954e3,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,0,0,True,,True,"[0.3,0.5)"
M_55fea472d5725b5f,test,0.21739130434782608,M_a82fc79a6183047c,O=S1(=O)CCCO1,0,0,True,,False,"[0,0.3)"
M_a8244e53707c3020,test,0.25,M_5d8b2cb75ab35973,CCN1CCOCC1,0,0,True,,False,"[0,0.3)"
M_7058b38914840efd,test,0.5217391304347826,M_ad20bdc18825f5e0,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,0,2,True,,True,"[0.5,0.7)"
M_fa49d5f8a060be24,test,0.41836734693877553,M_f72d6d635f46888a,COC1(NC(O)=c2sc(=C(C(N)=O)C(=O)O)s2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CSC21,0,0,True,,True,"[0.3,0.5)"
M_6db68566969089e7,test,0.4375,M_3444130ef5ed314f,NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0,True,,True,"[0.3,0.5)"
M_76d68346105cdba1,test,0.2465753424657534,M_2d442f1e82371ba8,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,0,0,True,,False,"[0,0.3)"
M_63f592a9996c4c08,test,0.2631578947368421,M_cfad5bc1fc79be06,Nc1nc(N)nc(N)n1,0,0,True,,True,"[0,0.3)"
M_3ad78bc6cb29b6b1,test,0.5263157894736842,M_880b565cf2c08f8a,c1ccc2c(c1)ccc1ccccc12,0,2,True,,True,"[0.5,0.7)"
M_5c4296c9e02fbf6e,test,0.5,M_6fb4cbeebf372106,c1ccc2cc3ccccc3cc2c1,1,1,True,,True,"[0.5,0.7)"
M_23d53931ea94bd23,test,0.3191489361702128,M_344fe52aad108b1d,OCc1ccc(Cl)cc1Cl,0,0,True,,True,"[0.3,0.5)"
M_59630b67aa778940,test,0.3582089552238806,M_9af4c2f13078f63b,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_4d6a1774cd7c940c,test,0.5454545454545454,M_74968503caaffa25,CC(=O)c1cccnc1,0,4,True,,True,"[0.5,0.7)"
M_435826563a7d9a73,test,0.6296296296296297,M_dee097a2f3d7e55e,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0,1,True,,True,"[0.5,0.7)"
M_ebda873e14be85b4,test,0.4057971014492754,M_7c5825b9b7eaad34,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0,True,,True,"[0.3,0.5)"
M_4754e0049ad86a59,test,0.38961038961038963,M_6d68ea346a2030cf,NC1CN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4F)c3c2Cl)CC12CC2,0,0,True,,True,"[0.3,0.5)"
M_df3bd8ccf30287e8,test,0.4,M_af3731b2bbdb8129,CON=C1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1CN,0,0,True,,True,"[0.3,0.5)"
M_752e2ecefec1cb94,test,0.3409090909090909,M_95bdfc6f1c4647b8,CCC(C)(C)c1ccc(O)cc1,1,0,True,,True,"[0.3,0.5)"
M_70ee4a8c0ddc8877,test,0.3333333333333333,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,0,True,,True,"[0.3,0.5)"
M_114336ae49919df2,test,0.3157894736842105,M_f1ef7a7bef1500f0,C=Cc1ccc2c(O)c3ccccc3c(O)c2c1,1,0,True,,True,"[0.3,0.5)"
M_7915962328b80770,test,0.4166666666666667,M_d9bd03cc379a5ac3,C=CCc1ccc(OC)c(OC)c1,0,0,True,,True,"[0.3,0.5)"
M_a10c7dfd7d7e9657,test,0.5555555555555556,M_659f55e41ad58b23,O=C(O)c1ccccc1O,0,4,True,,True,"[0.5,0.7)"
M_286374f06942af9d,test,0.5,M_52738f4366b3808e,Nc1ccc(N=Nc2ccccc2)c(N)n1,1,1,True,,True,"[0.5,0.7)"
M_19295eafee86729e,test,0.3783783783783784,M_32db284cf9ee9fc2,Cc1cccc(Cc2c[nH]cn2)c1C,0,0,True,,True,"[0.3,0.5)"
M_afab001928bc03f2,test,0.34285714285714286,M_9041e48979080952,CCCCCCCCCCCCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_89fe084c355f35b1,test,0.417910447761194,M_b7b0586c02f77202,O=C(O)c1cc(O)c2c(O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc3c(-c3c4cc(C(=O)O)cc(O)c4c(O)c4c(OC5OC(CO)C(O)C(O)C5O)cccc34)c2c1,0,0,True,,True,"[0.3,0.5)"
M_4cd64f5003961a1d,test,0.5833333333333334,M_4522579d8485e815,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,1,True,,True,"[0.5,0.7)"
M_48bba881d087b105,test,0.5555555555555556,M_3102ab320ef3a99f,COC(=O)C1(C)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,0,2,True,,True,"[0.5,0.7)"
M_119eca601f7e8c2f,test,0.4230769230769231,M_2eb8f970c92a8ee2,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,1,0,True,,True,"[0.3,0.5)"
M_478b369bf7b12877,test,0.2222222222222222,M_7a91e7edfa883ef7,CNC(=S)N(C)C,0,0,True,,False,"[0,0.3)"
M_f16e1caf3e06a3fe,test,0.3384615384615385,M_d58c76073f5aad04,CC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,0,0,True,,True,"[0.3,0.5)"
M_114e3bf5356f220c,test,0.4375,M_60dc7695d54117a4,CCOC(=O)c1ccc(OCCN2CC(O)C(O)C(O)C2CO)cc1,0,0,False,cLogP,False,"[0.3,0.5)"
M_8a1349cdba107e04,test,0.21428571428571427,M_6c20e777b174e2ea,CCC(C)O,0,0,True,,False,"[0,0.3)"
M_d180806f512e1378,test,0.41818181818181815,M_60a59d438da934f1,CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_633c7a4d067abbee,test,0.5925925925925926,M_10fa9f467d7eaad8,O=C(O)c1ccc(O)cc1O,0,1,True,,True,"[0.5,0.7)"
M_502bd23f3ce8c835,test,0.8260869565217391,M_fa594c98a8e9471f,C=CN1CCCCCC1=O,0,1,True,,True,"[0.7,1]"
M_3f1825067f59b5dd,test,0.5588235294117647,M_57c26d0cd245bc49,COc1cccc(OC)c1C(=O)O,0,1,True,,True,"[0.5,0.7)"
M_f35c66ae7c876ee6,test,0.4444444444444444,M_4da4578ea77ca926,COc1ccc(C(C)=O)cc1,0,0,True,,True,"[0.3,0.5)"
M_4ca52365b30c8d4a,test,0.3793103448275862,M_94028d0820b0c944,Cc1cccc(C)c1N,0,0,True,,True,"[0.3,0.5)"
M_f1919d550dff1bcd,test,0.3548387096774194,M_2eb8f970c92a8ee2,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,1,0,True,,True,"[0.3,0.5)"
M_4f373e06b2930e62,test,0.43243243243243246,M_4da4578ea77ca926,COc1ccc(C(C)=O)cc1,0,0,True,,True,"[0.3,0.5)"
M_cb0de18ad5f724fd,test,0.3404255319148936,M_51925b72addd2a11,CCOC(=O)COc1ccc(C)cc1,0,0,True,,True,"[0.3,0.5)"
M_11e7f1bdb9901224,test,0.5172413793103449,M_74a37516f1885ca6,COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1,0,1,True,,True,"[0.5,0.7)"
M_32ca2262b0d7bc62,test,0.15789473684210525,M_75c7a4b0b41e4390,c1ccncc1,0,0,False,molecular_weight,False,"[0,0.3)"
M_2230e92797b90875,test,0.3333333333333333,M_55901787251a5121,Cc1cc(=O)[nH]c(C(C)C)n1,0,0,True,,True,"[0.3,0.5)"
M_c0c3b108dfa28247,test,0.391304347826087,M_ba0648fb02396ce7,Oc1cccc(O)c1O,1,0,True,,True,"[0.3,0.5)"
M_c973887c5ef8bd85,test,0.2753623188405797,M_6077e0f921b4831a,CN=C(NC#N)Nc1ccc(C2=NNC(=O)CC2C)cc1,0,0,True,,True,"[0,0.3)"
M_9199455b2f5d05dc,test,0.4583333333333333,M_2eb8f970c92a8ee2,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,1,0,True,,True,"[0.3,0.5)"
M_20df4c4b1a9b808c,test,0.3148148148148148,M_fff3f614174baea1,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,0,0,True,,True,"[0.3,0.5)"
M_d0bd21211b66a731,test,0.2535211267605634,M_5caccf1382179239,CCOC(=O)CC(=O)c1ccccc1,0,0,True,,True,"[0,0.3)"
M_68f29db732339a19,test,0.27848101265822783,M_7c5825b9b7eaad34,COc1cc(N)c(Cl)cc1C(=O)NC1CCN(Cc2ccccc2)CC1,0,0,True,,True,"[0,0.3)"
M_e781ec6c03b7056b,test,0.2608695652173913,M_8a94d538e0d10e30,CCC(C)C(=O)OCCc1ccccc1,0,0,True,,True,"[0,0.3)"
M_9b8d81c3250142ad,test,0.22988505747126436,M_e0d3842da5b36aa7,Cc1nc(-c2ccccn2)ncc1C(=O)Nn1cc(C)c2cc(F)ccc21,0,0,True,,False,"[0,0.3)"
M_84055e73bbbefaa6,test,0.5555555555555556,M_6a9315c6a87d831f,Cc1cccc2cccnc12,0,1,True,,True,"[0.5,0.7)"
M_ef6afcf3bb3686fd,test,0.6190476190476191,M_a1dfd6ffac4fa674,Oc1c(Cl)cc(Cl)cc1Cl,1,1,True,,True,"[0.5,0.7)"
M_2e197101e4038cab,test,0.5263157894736842,M_c2cb36a3ddcb0548,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,0,1,True,,True,"[0.5,0.7)"
M_3278df69430f64f0,test,0.5333333333333333,M_10fa9f467d7eaad8,O=C(O)c1ccc(O)cc1O,0,2,True,,True,"[0.5,0.7)"
M_827eab27a70bd91d,test,0.5925925925925926,M_421b7b1fd88b1a0a,CC(=O)Nc1ccc(N)cc1,0,3,True,,True,"[0.5,0.7)"
M_7693e89a81e89457,test,0.41304347826086957,M_72b93948cad72955,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1,0,True,,True,"[0.3,0.5)"
M_543410fb306b638f,test,0.3125,M_763051b4ed814c18,CN1C(=O)CC(C)(c2ccccc2)C1=O,0,0,True,,True,"[0.3,0.5)"
M_e7272eaba647a4e4,test,0.4444444444444444,M_1230b9c8b252f8e9,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,0,0,True,,True,"[0.3,0.5)"
M_a1d8aede33ed9980,test,0.2564102564102564,M_9bcaaa45ecd73322,Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0,True,,True,"[0,0.3)"
M_ffe383e21f29a4d8,test,0.3,M_b17903289da47204,Nc1cc[nH]c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_1660e70ae7ad86f0,test,0.5714285714285714,M_61b1d7a5005fd192,Nc1ccc(N)cc1,1,1,True,,True,"[0.5,0.7)"
M_db02db380704f2e6,test,0.15789473684210525,M_d50f62accfe5d679,Oc1oc(O)c2c1CC=CC2,0,0,True,,False,"[0,0.3)"
M_5ec7fa046c51e2b3,test,0.5416666666666666,M_7a69b351bbe39f78,Oc1ccc2ccc3cccc4ccc1c2c34,1,1,True,,True,"[0.5,0.7)"
M_6be8d5af508c1943,test,0.6296296296296297,M_14a8d3f67fdcf457,Cc1cc(O)c(C(C)(C)C)cc1C(C)(C)C,1,2,True,,True,"[0.5,0.7)"
M_5ca1c4481b3db7d4,test,0.6,M_de94a081ecbd4cd4,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,0,1,True,,True,"[0.5,0.7)"
M_d32a20332cec252c,test,0.38,M_d785225849b82092,O=C(Nc1ccccc1)Nc1ccnc(Cl)c1,1,0,True,,True,"[0.3,0.5)"
M_003719abf88cacaa,test,0.56,M_a22740e1c242c373,O=S(=O)(O)c1cccc(S(=O)(=O)O)c1,0,2,True,,True,"[0.5,0.7)"
M_8a3b4ee870ce9c92,test,0.25,M_1e1caaf18ed55dbf,CC1OC(=O)C(C)OC1=O,0,0,True,,False,"[0,0.3)"
M_57a9b37f01f6d41e,test,0.4827586206896552,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,0,True,,True,"[0.3,0.5)"
M_564c8f40df7b2514,test,0.5517241379310345,M_5327941d124868d7,Cc1cccc(C)c1[N+](=O)[O-],0,1,True,,True,"[0.5,0.7)"
M_d21ccf9a47b080d2,test,0.5333333333333333,M_208c48ab7148e1f9,O=C1CCCCCCCCCCC1,0,2,True,,True,"[0.5,0.7)"
M_8f83e6613a402c27,test,0.6,M_babad5ffdf214666,COc1cc(C=O)ccc1O,0,1,True,,True,"[0.5,0.7)"
M_21280c79611fbe8f,test,0.47761194029850745,M_3687f4fb15ba3d75,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1,0,0,True,,True,"[0.3,0.5)"
M_2e9b5e03f3635975,test,0.6111111111111112,M_db9e8b7acc2922d1,O=C(O)c1ccc(C(=O)O)cc1,0,7,True,,True,"[0.5,0.7)"
M_39ab914cc0a28556,test,0.28125,M_0419eee655c0be9c,C=CCOC(=O)c1ccccc1C(=O)OCC=C,0,0,True,,True,"[0,0.3)"
M_3288933901a44e29,test,0.5346534653465347,M_2f4caa5bb563c309,CON=C(C(=O)NC1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccc(N)n3CCO)CSC12)c1csc(N)n1,0,1,False,cLogP,False,"[0.5,0.7)"
M_f216e28c8dd6e36a,test,0.3333333333333333,M_4fa275fa28063f38,CC(C)(C)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_8fcf6fe90a2bbf8e,test,0.3333333333333333,M_dd2f6c7d28684932,CCCOC(=O)c1ccccc1,0,0,False,HBA,False,"[0.3,0.5)"
M_957e5a6e99d8f791,test,0.3269230769230769,M_d77334497c94c3b2,c1ccc2c(c1)OCC(C1=NCCN1)O2,1,0,True,,True,"[0.3,0.5)"
M_c5a12d6bae0f8952,test,0.4583333333333333,M_e8b4167c990e7eb6,CCOC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1,1,0,True,,True,"[0.3,0.5)"
M_2868e135a319187a,test,0.2716049382716049,M_ec574bb4b441547e,O=C1CCc2cc(OCCCCc3nnnn3C3CCCCC3)ccc2N1,0,0,True,,True,"[0,0.3)"
M_ee214ed010a8215f,test,0.4605263157894737,M_ade8ae778452f413,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,1,0,True,,True,"[0.3,0.5)"
M_12c1375f53c3be09,test,0.48148148148148145,M_af65266340c2de7b,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(O)CCC12,0,0,True,,True,"[0.3,0.5)"
M_c798c932f3391a4f,test,0.2692307692307692,M_b0228affa95407b6,CCCc1ccc(C(=O)O)cc1,0,0,True,,True,"[0,0.3)"
M_3378699e668bb169,test,0.3611111111111111,M_7a6cefa2368de2a7,CCO[Si](CCCS)(OCC)OCC,0,0,True,,True,"[0.3,0.5)"
M_6733de0b7b274b9f,test,0.48148148148148145,M_0e8a5ebce8cee5b9,COc1ccc(O)cc1,0,0,True,,True,"[0.3,0.5)"
M_b66459934f5276fb,test,0.4074074074074074,M_5464dd1c03231261,O=c1c2ccccc2oc2ccccc12,0,0,True,,True,"[0.3,0.5)"
M_b573dab2ad092d52,test,0.40384615384615385,M_08312ff41db90d36,CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1,1,0,True,,True,"[0.3,0.5)"
M_41efe640b5f5a539,test,0.3050847457627119,M_a64a232a02ba60bc,CCCCCCOc1ccccc1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_02148f544b43823d,test,0.5416666666666666,M_2eb8f970c92a8ee2,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,1,1,True,,True,"[0.5,0.7)"
M_49ef9058def9738f,test,0.5357142857142857,M_4522579d8485e815,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,1,True,,True,"[0.5,0.7)"
M_4f46a033f566bda8,test,0.25,M_3b07f2b4f5ed1ed3,CCCN1C=CN(C)C1,0,0,True,,False,"[0,0.3)"
M_5f96600328b8ed08,test,0.65,M_ffb8075f0c06e5d5,O=C(O)c1ccc(Cl)cc1,0,3,True,,True,"[0.5,0.7)"
M_0ab3df9e5714e707,test,0.2727272727272727,M_1c372aa2de5e139c,COc1ccc(NC(C)=O)cc1N,0,0,True,,True,"[0,0.3)"
M_5b9b289468be02d1,test,0.55,M_259ef1b71e9e3e47,CN1C(=O)CCC1c1cccnc1,0,1,True,,True,"[0.5,0.7)"
M_bdab7cf0137a02fd,test,0.43859649122807015,M_0af8c75e0255c790,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_05cf013648643c14,test,0.34782608695652173,M_208c48ab7148e1f9,O=C1CCCCCCCCCCC1,0,0,True,,True,"[0.3,0.5)"
M_207b59325ad0a5d4,test,0.5,M_5753b897aed155d4,O=C1C=CC(=O)c2c1c(O)c1ccccc1c2O,1,1,True,,True,"[0.5,0.7)"
M_a9dc248f97ce6a2e,test,0.3235294117647059,M_b28705748bb84366,CCCCCCCCCCCCCC[n+]1ccccc1,1,0,True,,True,"[0.3,0.5)"
M_9c9f4990fb725ba4,test,0.3728813559322034,M_18ec3634d83863ae,CCOC(=O)NNc1nncc2ccccc12,0,0,True,,True,"[0.3,0.5)"
M_8d3fb7dcc8e386d5,test,0.5714285714285714,M_cd6fbb7e874f775d,Oc1ccc(O)cc1,0,1,True,,True,"[0.5,0.7)"
M_f11819fab3e5818f,test,0.42857142857142855,M_35dc40998d8ed5fc,O=C(O)c1ccc(O)cc1,0,0,True,,True,"[0.3,0.5)"
M_1f2662862dfcd9df,test,0.41935483870967744,M_b6bba8f3a91254b0,Oc1c(Br)cc(Br)cc1Br,1,0,True,,True,"[0.3,0.5)"
M_d079205caaca0f60,test,0.2727272727272727,M_07cbbcd1a6af6a8d,CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,1,0,True,,True,"[0,0.3)"
M_ed213fb78b2c22f1,test,0.30303030303030304,M_b336526087302099,O=C(O)c1ccccc1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_b20276e411af4d8f,test,0.45614035087719296,M_b8f55433bd191e49,O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1,0,0,True,,True,"[0.3,0.5)"
M_92908f16380fb1ce,test,0.4838709677419355,M_0444b630e6282650,CCCCCCCCC1CCC(=O)O1,0,0,True,,True,"[0.3,0.5)"
M_e43d0924888ef401,test,0.2222222222222222,M_788b48acd21caa6c,C=CCBr,0,0,False,molecular_weight,False,"[0,0.3)"
M_5d06448bbf01407a,test,0.5185185185185185,M_d331c0e7513c5c46,CC(=O)Nc1c(I)c(C(=O)O)c(I)c(N(C)C(C)=O)c1I,0,1,False,molecular_weight,False,"[0.5,0.7)"
M_d9cebd1ea68e6505,test,0.2777777777777778,M_cb246065f8d4fe45,Cc1cc(N)n(-c2ccccc2)n1,0,0,True,,True,"[0,0.3)"
M_c0933f9f782cfd11,test,0.25,M_e482cb90b0b334c1,OC(CCl)CCl,0,0,True,,False,"[0,0.3)"
M_01e2710d85cb685a,test,0.375,M_b2fb2fef326d6328,O=S(=O)(O)c1ccccc1O,0,0,True,,True,"[0.3,0.5)"
M_718cae712ab6463b,test,0.4,M_73a9ebf34ed232dc,CCC(C)CCCCC(=O)NC(CCN)C(=O)NC(C(=O)NC(CCN)C(=O)NC1CCNC(=O)C(C(C)O)NC(=O)C(CCN)NC(=O)C(CCN)NC(=O)C(CC(C)C)NC(=O)C(Cc2ccccc2)NC(=O)C(CCN)NC1=O)C(C)O,0,0,False,molecular_weight;TPSA;HBD;HBA;rotatable_bonds;heavy_atoms,False,"[0.3,0.5)"
M_30945ae24124c242,test,0.21739130434782608,M_7a60201c12a9f84e,CC1OCCC1=O,0,0,True,,False,"[0,0.3)"
M_3a1b8bb9fd1a6052,test,0.3,M_17434cef31bf2579,Cc1ccc(C)c(C)c1,0,0,True,,True,"[0.3,0.5)"
M_6e237f91e117d899,test,0.4838709677419355,M_d346c422d3daee0d,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21,0,0,True,,True,"[0.3,0.5)"
M_f94ced1943d4ee5e,test,0.47058823529411764,M_e9d92b28db6a4f52,CC(=O)Nc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_6595280928cc3efa,test,0.47692307692307695,M_7b6338dbe547e4a1,CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC,0,0,True,,True,"[0.3,0.5)"
M_a58cbddab1eba89d,test,0.3287671232876712,M_25341ad37a34e5a9,OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1,1,0,True,,True,"[0.3,0.5)"
M_40c0011531401dc2,test,0.25,M_2e1055d9f301c41b,c1ccc(-c2ccc(C(c3ccccc3)n3ccnc3)cc2)cc1,0,0,True,,False,"[0,0.3)"
M_7c3d7fb4d8485ec2,test,0.34146341463414637,M_98babf13e4f7d7fa,c1ccc(CCCc2ccncc2)cc1,1,0,True,,True,"[0.3,0.5)"
M_2bc1237c7e1af8b2,test,0.38461538461538464,M_c61d1efd349614d5,N=C(N)NCC1COc2ccccc2O1,0,0,True,,True,"[0.3,0.5)"
M_f0c6b09cfc7aa95a,test,0.6470588235294118,M_2eb8f970c92a8ee2,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,1,2,True,,True,"[0.5,0.7)"
M_64a7e62844842322,test,0.4074074074074074,M_fb7121a404676cf4,O=C(O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_124d1e0bea5f4043,test,0.2857142857142857,M_55e5b8a492256dcf,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,0,0,True,,True,"[0,0.3)"
M_132cda677c8e060c,test,0.30357142857142855,M_8d5bc7f296df85bc,COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,0,0,True,,True,"[0.3,0.5)"
M_2443d4c47500099f,test,0.9285714285714286,M_7a919f83e41e0223,ON=C1CCCCC1,0,1,True,,True,"[0.7,1]"
M_7e776aba88f9feac,test,0.28205128205128205,M_bc73b00aba1fb2c1,CN(C)N=Nc1ccccc1,0,0,True,,True,"[0,0.3)"
M_43a172eb86e1bedd,test,0.25925925925925924,M_bb7748a94b7d851a,Cc1ccc(C(C)C)cc1,0,0,True,,True,"[0,0.3)"
M_39da06a448962f28,test,0.4423076923076923,M_483e595c734f33e7,CC(CN1CCCC1)C(=O)c1ccc(C(F)(F)F)cc1,0,0,True,,True,"[0.3,0.5)"
M_65caba6f47523de4,test,0.234375,M_bef5f9f39ebf14a5,Cc1ncc(CO)c(C=O)c1O,0,0,True,,False,"[0,0.3)"
M_10bc300ad8b717c6,test,0.3469387755102041,M_e7eab218570a48dd,CCN(CC)CCOc1ccccc1OC,0,0,True,,True,"[0.3,0.5)"
M_21cf8f6e97233230,test,0.2857142857142857,M_05ed83fdff0d853f,CCCCCCOC(=O)c1ccccc1,0,0,True,,True,"[0,0.3)"
M_df7f1a1dc13f4a88,test,0.36363636363636365,M_62e4b59640266b1b,COC(=O)c1ccc(C(=O)OC)cc1,0,0,True,,True,"[0.3,0.5)"
M_8ecfe81bb3289514,test,0.2777777777777778,M_fa594c98a8e9471f,C=CN1CCCCCC1=O,0,0,True,,True,"[0,0.3)"
M_f53363eb80370429,test,0.4074074074074074,M_fb7121a404676cf4,O=C(O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_55206e7af6fba9d3,test,0.3939393939393939,M_9041e48979080952,CCCCCCCCCCCCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_442d38d3a80ecd61,test,0.3559322033898305,M_ca82ffc672efeb88,CNc1cnn(-c2cccc(C(F)(F)F)c2)c(=O)c1Cl,0,0,True,,True,"[0.3,0.5)"
M_2dc7d223f33107b3,test,0.34210526315789475,M_3982491446ba7927,CCCCCCCCCCCCCCCCCC[N+](C)(C)Cc1ccccc1,1,0,False,cLogP,False,"[0.3,0.5)"
M_32ba3bd7835496b0,test,0.5,M_de94a081ecbd4cd4,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,0,1,True,,True,"[0.5,0.7)"
M_b7b148aa39612639,test,0.7,M_de94a081ecbd4cd4,C[N+]1(CCCCC[N+]2(C)CCCC2)CCCC1,0,1,True,,True,"[0.7,1]"
M_ce1125d3f245f791,test,0.3235294117647059,M_b28705748bb84366,CCCCCCCCCCCCCC[n+]1ccccc1,1,0,True,,True,"[0.3,0.5)"
M_d709b6155b808e6a,test,0.23809523809523808,M_2894faa62cf4be34,CCC(C)C1OC2(C=CC1C)CC1CC(CC=C(C)C(OC3CC(OC)C(OC4CC(OC)C(O)C(C)O4)C(C)O3)C(C)C=CC=C3COC4C(O)C(C)=CC(C(=O)O1)C34O)O2,1,0,False,molecular_weight;TPSA;HBD;HBA;ring_count;heavy_atoms,False,"[0,0.3)"
M_2a93de48199e074f,test,0.34,M_96378a1aeef78528,C=CCN1CCc2nc(N)sc2CC1,0,0,True,,True,"[0.3,0.5)"
M_21e2c1f7adecc533,test,0.39655172413793105,M_2d442f1e82371ba8,CC(C(=O)O)c1ccc2c(c1)CC(=O)c1ccccc1S2,0,0,True,,True,"[0.3,0.5)"
M_9b5e6b3ae5dd9433,test,0.39473684210526316,M_3a800cc19c077657,CC(=O)Nc1ccc(S(N)(=O)=O)cc1,0,0,True,,True,"[0.3,0.5)"
M_56b4de996c3fc499,test,0.515625,M_863ed85558a58226,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,0,1,True,,True,"[0.5,0.7)"
M_76048ebb4ddb3955,test,0.359375,M_423f74f1f730e9fa,CC(=O)C1CCC2C3CCC4CC(C)(O)CCC4(C)C3CCC12C,0,0,True,,True,"[0.3,0.5)"
M_65a56f4d26ed4174,test,0.30612244897959184,M_c69874c922b888ec,CC(C)(C)c1ccc(CCC=O)cc1,0,0,True,,True,"[0.3,0.5)"
M_755cd7d31d8401b9,test,0.5909090909090909,M_b5610395d195521b,O=C1NC(=O)c2cccc3cccc1c23,1,1,True,,True,"[0.5,0.7)"
M_1caa81aeacbae5d1,test,0.38235294117647056,M_11120ddd9bb0ff81,CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C,0,0,True,,True,"[0.3,0.5)"
M_50f1e031be1d17ce,test,0.32142857142857145,M_44e5543f373d3c34,CCc1cnc(C(=O)O)c(C(=O)O)c1,0,0,True,,True,"[0.3,0.5)"
M_a3ce4e25bf440901,test,0.38636363636363635,M_07d73ed640431512,O=C(O)c1cccnc1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_bfc4e49cbcaafea2,test,0.5700934579439252,M_7b0c482549272793,CC(C)CC1C(=O)N2CCCC2C2(O)OC(NC(=O)C3CC4c5cccc6[nH]cc(c56)CC4N(C)C3)(C(C)C)C(=O)N12,0,1,False,ring_count,False,"[0.5,0.7)"
M_bac7167371387942,test,0.31645569620253167,M_a30967897ae96f1a,CC(O)C1C(=O)N2C(C(=O)O)=C(SC3CNC(CNS(N)(=O)=O)C3)C(C)C12,0,0,True,,True,"[0.3,0.5)"
M_124201f683bb5078,test,0.6,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,2,True,,True,"[0.5,0.7)"
M_655c2f6390f3466f,test,0.24390243902439024,M_8b1b894f89b5282c,CCC(C)C1NC(=O)C(Cc2ccc(O)cc2)NC(=O)C(N)CSSCC(C(=O)N2CCCC2C(=O)NC(CC(C)C)C(=O)NCC(N)=O)NC(=O)C(CC(N)=O)NC(=O)C(CCC(N)=O)NC1=O,0,0,False,cLogP,False,"[0,0.3)"
M_fe87bdc5d1246cae,test,0.3191489361702128,M_020d82e8ce9e3a8f,CCOP(=O)(N=C1SCCS1)OCC,0,0,True,,True,"[0.3,0.5)"
M_7f26d87101116906,test,0.27692307692307694,M_b2372d1ddef52fc9,CC(C)(C)NCC(O)c1ccc(O)c(CO)n1,0,0,True,,True,"[0,0.3)"
M_650602d57a1393f2,test,0.56,M_ce56cc83b52a65d6,NCCCN1CCOCC1,0,2,True,,True,"[0.5,0.7)"
M_b5fef10ea77c7986,test,0.33695652173913043,M_097bbc7967b3e9f8,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,1,0,True,,True,"[0.3,0.5)"
M_cd89f9e43020b808,test,0.3076923076923077,M_5ba7ab0c62ce2e05,C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,0,0,True,,True,"[0.3,0.5)"
M_aac828b305aeea26,test,0.4444444444444444,M_a78ec1128bf1e4a6,CC(=O)Oc1ccc(C)cc1,0,0,True,,True,"[0.3,0.5)"
M_9d96710b4ab7ce8b,test,0.22916666666666666,M_3c59cef35fef4dff,CC(C)=C1CCC(C)CC1=O,0,0,True,,False,"[0,0.3)"
M_329f99b59ac18448,test,0.4838709677419355,M_baacb37b639f08af,ClC1=C(Cl)C2(Cl)C3C4C=CC(C4)C3C1(Cl)C2(Cl)Cl,1,0,True,,True,"[0.3,0.5)"
M_aa37da6af807c092,test,0.6049382716049383,M_54262ebed4427d2f,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1,2,True,,True,"[0.5,0.7)"
M_d06ec87f23878147,test,0.4714285714285714,M_8a1561fbc50cfbcb,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,1,0,True,,True,"[0.3,0.5)"
M_bedb1941cf2cdb09,test,0.3125,M_69c1480e0722ad89,O=C1CCCc2ccccc21,0,0,True,,True,"[0.3,0.5)"
M_a84856b66b73feae,test,0.37777777777777777,M_7f0286327c85becb,CC(C=O)=Cc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_7802e211dc87cc27,test,0.5,M_008ec77666f9a67a,CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21,1,1,True,,True,"[0.5,0.7)"
M_7ca334127de35d7a,test,0.25,M_a8daf8c5800683ab,c1ccc2ncccc2c1,0,0,True,,False,"[0,0.3)"
M_5db9514fe2d50ee1,test,0.3191489361702128,M_017ae6d633414795,COc1cc(C=O)ccc1OC(=O)C(C)C,0,0,True,,True,"[0.3,0.5)"
M_281462506c3c5836,test,0.3055555555555556,M_3cb29c46b97fbb35,CCCC1CCC(=O)O1,0,0,True,,True,"[0.3,0.5)"
M_bb6204221e9f8060,test,0.2222222222222222,M_4b3cf1ab930bfa38,Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,1,0,True,,False,"[0,0.3)"
M_2f41402a1b5b4c1b,test,0.34782608695652173,M_21a5e7cbdf82178c,CN1CCOCC1,0,0,False,ring_count,False,"[0.3,0.5)"
M_30550f96da81d2f5,test,0.7407407407407407,M_c2cb36a3ddcb0548,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,0,1,True,,True,"[0.7,1]"
M_4f5de104cbabf11f,test,0.6086956521739131,M_44a28d359c25560b,O=[N+]([O-])c1ccccc1[N+](=O)[O-],1,7,True,,True,"[0.5,0.7)"
M_32faf6e988603ffa,test,0.5471698113207547,M_041cd5da6b8910c8,CCCCN(CC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],1,3,True,,True,"[0.5,0.7)"
M_25ade5f742e0f5b0,test,0.23880597014925373,M_ed46d37038f1efa0,COC(=O)COc1ccc(Cl)cc1Cl,0,0,True,,False,"[0,0.3)"
M_263baed18128a500,test,0.4125,M_2f1356be5426aec0,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO,0,0,True,,True,"[0.3,0.5)"
M_41b97b54259d6c16,test,0.2857142857142857,M_6f2d747cc11c306a,Cc1c(I)c(=O)n(-c2ccccc2)n1C,0,0,True,,True,"[0,0.3)"
M_d9bbd88a32ae5d8d,test,0.5365853658536586,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,1,True,,True,"[0.5,0.7)"
M_2da8e9fee2b318e1,test,0.19736842105263158,M_78d3a31e126a3c92,Cn1c(=O)c2c(ncn2CC2OCCO2)n(C)c1=O,0,0,True,,False,"[0,0.3)"
M_1e00905a96c5921b,test,0.2,M_243181fdc8d7f0ba,COC(=O)C=C(C)CCC=C(C)C,0,0,True,,False,"[0,0.3)"
M_97445a41da98280e,test,0.53125,M_a34f7b46c9116c0b,CC(=O)OCC(=O)C1CCC2C3CC=C4CC(=O)CCC4(C)C3CCC12C,0,1,True,,True,"[0.5,0.7)"
M_4b2ffeaa43dc1d8e,test,0.34210526315789475,M_19ab030d9f70cf2c,Nc1nc(N)c(-c2ccccc2)s1,0,0,True,,True,"[0.3,0.5)"
M_8dd2a5329838e22e,test,0.6666666666666666,M_895a6450d26bab29,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,0,11,True,,True,"[0.5,0.7)"
M_7ec810bcd8db137c,test,0.3333333333333333,M_19ab030d9f70cf2c,Nc1nc(N)c(-c2ccccc2)s1,0,0,True,,True,"[0.3,0.5)"
M_3d75652aa444d947,test,0.42857142857142855,M_ab89ca6995a541a0,c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,0,0,True,,True,"[0.3,0.5)"
M_d849ad86f5427e0f,test,0.2978723404255319,M_f1ff0caf80e9fab4,CC(C)(C)c1ccc(OCC2CO2)cc1,0,0,True,,True,"[0,0.3)"
M_5e34fd85e119e4a3,test,0.6444444444444445,M_0af8c75e0255c790,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,0,2,False,cLogP,False,"[0.5,0.7)"
M_448a7831d7c3570a,test,0.8333333333333334,M_42745fb2fa4ceab3,C1CSCCS1,0,1,False,molecular_weight;heavy_atoms,False,"[0.7,1]"
M_0183286e2e726f81,test,0.34558823529411764,M_85e9a5c694204eca,CC(O)C(CO)NC(=O)C1CSSCC(NC(=O)C(N)Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2c[nH]c3ccccc23)C(=O)NC(CCCCN)C(=O)NC(C(C)O)C(=O)N1,0,0,False,molecular_weight;TPSA;HBD;heavy_atoms,False,"[0.3,0.5)"
M_c3556577a1bc6b58,test,0.34545454545454546,M_c22d7f4c4359b809,CC12CCC3C(CCC4C(=O)C(=O)CCC43C)C1CCC2=O,0,0,True,,True,"[0.3,0.5)"
M_ec1d02beab3677cf,test,0.373134328358209,M_ea1b4c6bade389e8,CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21,0,0,True,,True,"[0.3,0.5)"
M_2be31c9980d057fb,test,0.24822695035460993,M_07cbbcd1a6af6a8d,CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,1,0,False,TPSA,False,"[0,0.3)"
M_3ab5bc5d64137b79,test,0.47,M_588b26199138c685,CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1,1,0,True,,True,"[0.3,0.5)"
M_35b09c3c6778a854,test,0.2765957446808511,M_42229333bfb19a12,CC(C)=CCCC(C)=CC=CC(C)=CC=CC(C)=CC=CC=C(C)C=CC=C(C)C=CC=C(C)CCC=C(C)C,0,0,False,cLogP,False,"[0,0.3)"
M_016af4d7ef2e7cfb,test,0.32558139534883723,M_6796278be08a4008,COC(=O)c1ccccc1Cl,0,0,True,,True,"[0.3,0.5)"
M_98afba486da20200,test,0.5454545454545454,M_53e5443d36cec7ed,COc1cccc(OC)c1,0,2,True,,True,"[0.5,0.7)"
M_a09367acb2c00ca7,test,0.2631578947368421,M_b6bba8f3a91254b0,Oc1c(Br)cc(Br)cc1Br,1,0,True,,True,"[0,0.3)"
M_7244aa45f5a19388,test,0.3409090909090909,M_47f471619cd3968b,CC1NCCOC1c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_4a623c6a9504c6c3,test,0.5,M_423f55ce0383d3c8,CCCNC(C)C(=O)Nc1ccccc1C,0,1,True,,True,"[0.5,0.7)"
M_8db1f1e53dc493bf,test,0.25806451612903225,M_a9d8aee66b7846b7,CC(=O)O[Si](C)(OC(C)=O)OC(C)=O,1,0,True,,True,"[0,0.3)"
M_7534b379cec5098a,test,0.5178571428571429,M_08a34c7c1a294387,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,0,1,True,,True,"[0.5,0.7)"
M_113660f6820aa150,test,0.6470588235294118,M_fb7121a404676cf4,O=C(O)c1ccccc1,0,14,True,,True,"[0.5,0.7)"
M_17b70e9aafda8a5d,test,0.3870967741935484,M_38a8d14d450edb3a,CC(C)(C)NCC(O)COc1cccc2c1CC(O)C(O)C2,0,0,True,,True,"[0.3,0.5)"
M_d4adf7552f483d90,test,0.2608695652173913,M_2455a10763d1e021,CCOc1ccc([N+](=O)[O-])cc1,1,0,True,,True,"[0,0.3)"
M_ae64ef76dffd48a0,test,0.5714285714285714,M_11821d89fd7d01c5,CC1CCC(=O)O1,0,1,True,,True,"[0.5,0.7)"
M_a275368e3a9424f0,test,0.40540540540540543,M_10256aa25d0d767c,CCN(CC)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_bf5b78ecd6540ef5,test,0.5806451612903226,M_4386a35d0c4c0259,Nc1cc(S(=O)(=O)O)ccc1O,0,1,True,,True,"[0.5,0.7)"
M_d81f7bb593f0f756,test,0.5,M_a591637887e0025b,Clc1nc(Cl)nc(Cl)n1,0,1,True,,True,"[0.5,0.7)"
M_9f4b1d6f4d2415dc,test,0.20454545454545456,M_a0d3a194494e9054,Cn1c(=O)c2c(ncn2CCO)n(C)c1=O,0,0,True,,False,"[0,0.3)"
M_529f515cd000ae9f,test,0.47619047619047616,M_2a9a000bccff91bb,CC(C)(c1ccccc1)c1ccc(O)c(C(C)(C)c2ccccc2)c1,1,0,True,,True,"[0.3,0.5)"
M_66f6d573f9d13fb5,test,0.5,M_b5b9c172edd323e1,CCCCC(CC)COCCO,0,1,True,,True,"[0.5,0.7)"
M_fb88a2b7e1eb1ed6,test,0.4222222222222222,M_9be369de82144f44,CC(=O)Oc1cccc(C(=O)O)c1OC(C)=O,0,0,True,,True,"[0.3,0.5)"
M_617e5caf2bf0c751,test,0.4642857142857143,M_fffe8574160c2da6,CO[Si](CCCNCCC[Si](OC)(OC)OC)(OC)OC,0,0,True,,True,"[0.3,0.5)"
M_1683aec6c372a8a0,test,0.4838709677419355,M_4386a35d0c4c0259,Nc1cc(S(=O)(=O)O)ccc1O,0,0,True,,True,"[0.3,0.5)"
M_5d2e600e43652e11,test,0.27586206896551724,M_9168cc645714b98c,CCC(C)(CCCC(C)C)OC(C)=O,0,0,False,cLogP,False,"[0,0.3)"
M_52efc7a5fff94e44,test,0.375,M_b6dbd4e9871e29db,C=C1CCC2CC1C2(C)C,0,0,True,,True,"[0.3,0.5)"
M_aa14813170bddfa5,test,0.4,M_fdb5ad6a8397f0aa,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,0,0,True,,True,"[0.3,0.5)"
M_0d89d26eb184a993,test,0.14285714285714285,M_d50f62accfe5d679,Oc1oc(O)c2c1CC=CC2,0,0,False,molecular_weight,False,"[0,0.3)"
M_265784a567212760,test,0.6363636363636364,M_4c4ef49c38f58ec4,CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)O,0,2,True,,True,"[0.5,0.7)"
M_eff75d97b2fa2ea7,test,0.39473684210526316,M_40f8d3ff8f5753a3,CCc1cccc(O)c1,0,0,True,,True,"[0.3,0.5)"
M_f401d6242488c5cc,test,0.3333333333333333,M_0688bcdda7866903,CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1,1,0,True,,True,"[0.3,0.5)"
M_a258e97a10866383,test,0.391304347826087,M_34cfcea8cc2421f7,CC(=O)C1(O)CCC2C3CC(C)=C4CC(=O)CCC4(C)C3CCC21C,0,0,True,,True,"[0.3,0.5)"
M_15a104827911fd63,test,0.6666666666666666,M_eba8c3ad7edb6645,CCOC(=O)C=Cc1ccccc1,0,7,True,,True,"[0.5,0.7)"
M_6d3e1ebbe2c4991b,test,0.3870967741935484,M_5436efd2c32d3c39,COC(=O)c1ccccc1C(=O)OC,0,0,True,,True,"[0.3,0.5)"
M_44fb490f182eac6d,test,0.3793103448275862,M_d398c4893b3a70ad,Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1,1,0,True,,True,"[0.3,0.5)"
M_d7d9cb794ce1ca04,test,0.4810126582278481,M_2f1356be5426aec0,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1C(=O)CO,0,0,True,,True,"[0.3,0.5)"
M_6e66960e7147f5f8,test,0.543859649122807,M_6bf825e76294f255,O=C(CCCN1CCC(n2c(=S)[nH]c3ccccc32)CC1)c1ccc(F)cc1,0,2,True,,True,"[0.5,0.7)"
M_3c56e86638be8ba2,test,0.23529411764705882,M_55a2d6ea5f21bc47,Cc1ccccc1C=O,0,0,True,,False,"[0,0.3)"
M_78700451929bd304,test,0.41935483870967744,M_60a59d438da934f1,CC(C)CC(NC(=O)C(O)C(N)Cc1ccccc1)C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_bc5e1e0d91cdd822,test,0.32608695652173914,M_285f1e2492368939,CCN(CC)C(C)C(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_14521e5f03da2a26,test,0.4,M_cd6fbb7e874f775d,Oc1ccc(O)cc1,0,0,True,,True,"[0.3,0.5)"
M_c1a50b7feb8e11fb,test,0.375,M_3444130ef5ed314f,NS(=O)(=O)c1ccc(Cl)c(S(N)(=O)=O)c1,0,0,True,,True,"[0.3,0.5)"
M_988da01a2e7ae6dd,test,0.6086956521739131,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,1,True,,True,"[0.5,0.7)"
M_336c600868144f95,test,0.55,M_880b565cf2c08f8a,c1ccc2c(c1)ccc1ccccc12,0,2,True,,True,"[0.5,0.7)"
M_68da407e9c9c3300,test,0.36363636363636365,M_6a1ce442f4617cda,COP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl,1,0,True,,True,"[0.3,0.5)"
M_6b89f9d2d533ca14,test,0.4,M_bcedc582b9c4b941,O=C(O)C=Cc1ccc(C=CC(=O)O)cc1,0,0,True,,True,"[0.3,0.5)"
M_fffc3bf49b3f3a94,test,0.6636363636363637,M_ba02ac481121253e,CCC1OC(=O)CC(O)C(C)C(OC2OC(C)C(O)C(N(C)C)C2O)C(CCN2CC(C)CC(C)C2)CC(C)C(=O)C=CC(C)=CC1COC1OC(C)C(O)C(OC)C1OC,0,1,False,molecular_weight;TPSA;HBA;heavy_atoms,False,"[0.5,0.7)"
M_dc418f0671acce98,test,0.3448275862068966,M_640e1867764f94ca,NC(Cc1c[nH]c2ccccc12)C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_915da7210ac7de39,test,0.29411764705882354,M_a4d3056923b33309,CC(O)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0,True,,True,"[0,0.3)"
M_741419931c6001dd,test,0.47058823529411764,M_863ed85558a58226,CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,0,0,True,,True,"[0.3,0.5)"
M_546ba9e1ea30c336,test,0.5,M_ea1b4c6bade389e8,CC(C)C(N)C(=O)OCC(CO)OCn1cnc2c(=O)[nH]c(N)nc21,0,1,True,,True,"[0.5,0.7)"
M_d22f483f6a37edb8,test,0.5121951219512195,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,1,True,,True,"[0.5,0.7)"
M_c2a2719e354f92a6,test,0.5194805194805194,M_3102ab320ef3a99f,COC(=O)C1(C)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3C(O)CC21C,0,1,True,,True,"[0.5,0.7)"
M_1fa9df05ee07b5bb,test,0.3469387755102041,M_868c81e3527c34f5,CCOP(=S)(OCC)Oc1ccc([S+](C)[O-])cc1,0,0,True,,True,"[0.3,0.5)"
M_9cd9be166bb47cfa,test,0.4074074074074074,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,0,True,,True,"[0.3,0.5)"
M_a11b051183134dc8,test,0.4838709677419355,M_0444b630e6282650,CCCCCCCCC1CCC(=O)O1,0,0,True,,True,"[0.3,0.5)"
M_10bf3cb04e831136,test,0.4838709677419355,M_0444b630e6282650,CCCCCCCCC1CCC(=O)O1,0,0,True,,True,"[0.3,0.5)"
M_fd1fe44f00643692,test,0.3055555555555556,M_3c59cef35fef4dff,CC(C)=C1CCC(C)CC1=O,0,0,True,,True,"[0.3,0.5)"
M_a6a3ca03ab171656,test,0.16666666666666666,M_40e22faac5b548be,S=C(SSC(=S)N1CCCCC1)N1CCCCC1,0,0,True,,False,"[0,0.3)"
M_565876481e3e9396,test,0.375,M_4522579d8485e815,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,0,True,,True,"[0.3,0.5)"
M_6551c6401e382adc,test,0.16666666666666666,M_19460c3210cf8ad1,Cn1cnc2ncnc(N)c21,0,0,True,,False,"[0,0.3)"
M_03e5c1a433ca1502,test,0.27906976744186046,M_cb246065f8d4fe45,Cc1cc(N)n(-c2ccccc2)n1,0,0,True,,True,"[0,0.3)"
M_9750ae63c7304fa2,test,0.2631578947368421,M_0ee7eed1c5dcf6a6,O=C(O)c1cccc(C(=O)O)c1C(=O)O,0,0,True,,True,"[0,0.3)"
M_9b7dd95f7e9d195c,test,0.44,M_fb7121a404676cf4,O=C(O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_a3898e4a601c4488,test,0.43333333333333335,M_3cb29c46b97fbb35,CCCC1CCC(=O)O1,0,0,True,,True,"[0.3,0.5)"
M_8dd2d63cc1c54b26,test,0.24242424242424243,M_f474cbe1a9e81ab1,Oc1oc(O)c2c1C1C=CC2C1,0,0,True,,False,"[0,0.3)"
M_f671be63fcfbef51,test,0.39622641509433965,M_8733fcc2c53c7d37,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,0,0,True,,True,"[0.3,0.5)"
M_bdddf602cba120e5,test,0.4473684210526316,M_74eea978d83f96f5,O=C(O)c1c(Cl)cccc1Cl,0,0,True,,True,"[0.3,0.5)"
M_5ee258da5a316b0a,test,0.5625,M_ba32f470de57593d,COC(=O)c1ccccc1O,0,3,True,,True,"[0.5,0.7)"
M_1064ab7c4da01e31,test,0.37142857142857144,M_53b2af5aa04d893f,O=Cc1ccccc1O,0,0,True,,True,"[0.3,0.5)"
M_0f46934dde72d6b5,test,0.8064516129032258,M_59efd11337140226,CCCCC1CCCCC(=O)O1,0,7,True,,True,"[0.7,1]"
M_3c9cf06f9d4dafb1,test,0.3,M_dde8fb0cab54d70f,NCCc1ccc(O)cc1,0,0,True,,True,"[0.3,0.5)"
M_d463b83201f69d02,test,0.4032258064516129,M_e0f950bf506f4d17,O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_500b6f9f1ae09736,test,0.19117647058823528,M_0a87ed0f45d376ef,CCCCCCCCCCCCCCC(=O)NC(CO)CCCCCCCCCCCCCC,0,0,True,,False,"[0,0.3)"
M_75f4d6d4f5276890,test,0.3170731707317073,M_68234627a0347bff,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,1,0,True,,True,"[0.3,0.5)"
M_b9dfd3b064a96d4f,test,0.4482758620689655,M_3c893b2794b6ab16,Nc1cc(Cl)ccc1Cl,0,0,True,,True,"[0.3,0.5)"
M_cbd44592200e5ebd,test,0.4666666666666667,M_c6b64b5a019a3981,NC(=S)Nc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_a896d495b04a450b,test,0.6363636363636364,M_6fb4cbeebf372106,c1ccc2cc3ccccc3cc2c1,1,3,True,,True,"[0.5,0.7)"
M_50eb2a1561f94534,test,0.5185185185185185,M_d9041972c1d141de,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,0,1,True,,True,"[0.5,0.7)"
M_9de8cdfcd7e8b4b4,test,0.43478260869565216,M_4ca30cdc35eb80df,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_2d1526facc27ee52,test,0.5,M_32174a6b13a396f8,Cc1c(N)cccc1N,1,1,True,,True,"[0.5,0.7)"
M_613d5023a25a028a,test,0.37037037037037035,M_880b565cf2c08f8a,c1ccc2c(c1)ccc1ccccc12,0,0,True,,True,"[0.3,0.5)"
M_12f0aa465c5efee5,test,0.4523809523809524,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,cLogP;TPSA;HBD;HBA,False,"[0.3,0.5)"
M_37bf3ef8f849474a,test,0.4166666666666667,M_ebe7696cde12fc93,NS(=O)(=O)c1ccc(NC(=O)CCC(=O)O)cc1,0,0,False,cLogP;rotatable_bonds,False,"[0.3,0.5)"
M_ee246308881cd6e8,test,0.25,M_e008fd7a03ff240f,CCC1(C)CC(=O)NC(=O)C1,0,0,True,,False,"[0,0.3)"
M_cf73ce3aa20c4901,test,0.5185185185185185,M_a22740e1c242c373,O=S(=O)(O)c1cccc(S(=O)(=O)O)c1,0,1,True,,True,"[0.5,0.7)"
M_4eac3683541c83f5,test,0.4444444444444444,M_448786c6d3993222,CC(C)c1ccc(S(=O)(=O)O)cc1,0,0,True,,True,"[0.3,0.5)"
M_6eb5fa42c1b8774b,test,0.3055555555555556,M_6e86e26de7891e1c,CCCCCCCCCCCCCC[n+]1ccc(C)cc1,1,0,True,,True,"[0.3,0.5)"
M_ab52baeef953c54e,test,0.3235294117647059,M_b28705748bb84366,CCCCCCCCCCCCCC[n+]1ccccc1,1,0,True,,True,"[0.3,0.5)"
M_6aec959e0250758a,test,0.3235294117647059,M_b28705748bb84366,CCCCCCCCCCCCCC[n+]1ccccc1,1,0,True,,True,"[0.3,0.5)"
M_4cc501a616eb47e8,test,0.4117647058823529,M_70d8d7cb0a3f009e,O=C(O)CN1C(=O)c2cccc3cccc(c23)C1=O,0,0,True,,True,"[0.3,0.5)"
M_d24461ce8d69ea64,test,0.5833333333333334,M_35dc40998d8ed5fc,O=C(O)c1ccc(O)cc1,0,3,True,,True,"[0.5,0.7)"
M_ae3fe82c7152a14b,test,0.3125,M_fa594c98a8e9471f,C=CN1CCCCCC1=O,0,0,True,,True,"[0.3,0.5)"
M_bd581d87e4f7a623,test,0.6363636363636364,M_7af636d52dc38439,COC(=O)c1ccccc1,0,14,True,,True,"[0.5,0.7)"
M_f90a47ddcf02144b,test,0.47058823529411764,M_c2384e9da973ff26,Nc1ccc([N+](=O)[O-])cc1N,1,0,True,,True,"[0.3,0.5)"
M_9649eafc3d20f58e,test,0.21495327102803738,M_0e51f6835a74fcd2,CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(F)ccc1-2,0,0,False,ring_count,False,"[0,0.3)"
M_2209e4692dc6f41d,test,0.38095238095238093,M_d6f378adb9799352,CC(C)(C)c1cc(CO)cc(C(C)(C)C)c1O,1,0,True,,True,"[0.3,0.5)"
M_6066219e3067c7a9,test,0.5,M_bd4cc5bbe947da1b,C=C(C)C(=O)OCCOC(=O)C(=C)C,0,1,True,,True,"[0.5,0.7)"
M_03f44698f01b73ed,test,0.5,M_ba32f470de57593d,COC(=O)c1ccccc1O,0,1,True,,True,"[0.5,0.7)"
M_cd7af326fd4a0690,test,0.6666666666666666,M_659f55e41ad58b23,O=C(O)c1ccccc1O,0,7,True,,True,"[0.5,0.7)"
M_26864113d8df0754,test,0.4,M_7af636d52dc38439,COC(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_86e88312b1313f62,test,0.5666666666666667,M_f53c8545aaf2f2b9,O=C(Nc1ccccc1)Nc1ccccc1,1,1,True,,True,"[0.5,0.7)"
M_5c4836b26ab007f5,test,0.5294117647058824,M_879676364af780ba,CC(=O)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,0,3,True,,True,"[0.5,0.7)"
M_4786528059416392,test,0.43548387096774194,M_08a34c7c1a294387,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,0,0,True,,True,"[0.3,0.5)"
M_67e2d5c25a63637e,test,0.27906976744186046,M_ab247e8accb708af,CC(N)C(=O)c1ccccc1,0,0,True,,True,"[0,0.3)"
M_86e7c5a803e33d1a,test,0.46153846153846156,M_5ba7ab0c62ce2e05,C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,0,0,True,,True,"[0.3,0.5)"
M_2c2d16c4f1a32606,test,0.42857142857142855,M_6e86e26de7891e1c,CCCCCCCCCCCCCC[n+]1ccc(C)cc1,1,0,True,,True,"[0.3,0.5)"
M_d1804144c49488f4,test,0.32558139534883723,M_ebb242f5752a92e5,Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1,0,0,True,,True,"[0.3,0.5)"
M_b07c617ef4c57b3a,test,0.42857142857142855,M_d95756cf95d39df6,O=C1OC(=O)c2cc(-c3ccc4c(c3)C(=O)OC4=O)ccc21,0,0,True,,True,"[0.3,0.5)"
M_50c2fe5955c41060,test,0.1978021978021978,M_5805eebd5f484d8b,CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O,0,0,True,,False,"[0,0.3)"
M_82bb39bf3d1e2b4a,test,0.5901639344262295,M_96915a23bc810ace,C#CC1(O)CCC2C3CC=C4CC(=O)CCC4C3CCC21CC,0,1,True,,True,"[0.5,0.7)"
M_39b543b5b2339ec8,test,0.4,M_ee335e75dea228ee,CC(C)C(=O)Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1,1,0,True,,True,"[0.3,0.5)"
M_16a0e53ef5bf914e,test,0.32558139534883723,M_0a3683626fb0595a,CCN(C(=O)N(CC)c1ccccc1)c1ccccc1,1,0,True,,True,"[0.3,0.5)"
M_f9fbb8b692387737,test,0.5161290322580645,M_fb515519f2684933,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC,1,1,True,,True,"[0.5,0.7)"
M_a9af55587776df58,test,0.2830188679245283,M_caea7ef14817527b,CCCCc1c(O)[nH]c(=O)n(C2CCCCC2)c1=O,0,0,True,,True,"[0,0.3)"
M_53b5b2411b4bfe41,test,0.4166666666666667,M_f2e394232156ef1f,C1COCCN1,0,0,True,,True,"[0.3,0.5)"
M_04502adc51a5e97a,test,0.6097560975609756,M_4ca30cdc35eb80df,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0,1,True,,True,"[0.5,0.7)"
M_835eafa80da15b57,test,0.33962264150943394,M_0b21521400b99418,CC(=O)Nc1cccc(C)c1,0,0,True,,True,"[0.3,0.5)"
M_24949b3e5cc90a38,test,0.2608695652173913,M_8a224d253ed9a2db,Cc1cc(=O)[nH]o1,0,0,True,,True,"[0,0.3)"
M_74918e602a0fce82,test,0.7560975609756098,M_1884087bae62de2d,CCCN(CCC)c1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-],1,3,True,,True,"[0.7,1]"
M_6600419a8b56c794,test,0.5,M_da8f08afbbddb678,Cc1ccc(C)cc1,0,2,True,,True,"[0.5,0.7)"
M_4b23c78b3c7a1b95,test,0.3114754098360656,M_15a52ab23f9d0350,CCOC(=O)c1c(C)n(C)c2ccc(O)cc12,1,0,True,,True,"[0.3,0.5)"
M_a94cce7a08552094,test,0.3150684931506849,M_d346c422d3daee0d,O=C(CN1CCN(Cc2ccc3c(c2)OCO3)CC1)N1c2ccccc2Sc2ccccc21,0,0,True,,True,"[0.3,0.5)"
M_f8945b0e15e2b269,test,0.3559322033898305,M_e1504aae8468c2cc,O=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cc1,1,0,True,,True,"[0.3,0.5)"
M_a218ac24cd7eda00,test,0.3389830508474576,M_97df6318d37dbefe,Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_9e235b8ec0f5b3a7,test,0.7540983606557377,M_838ae29c232e277c,C=CCN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5,0,1,True,,True,"[0.7,1]"
M_7e4e289d7d4365b9,test,0.5428571428571428,M_4522579d8485e815,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,1,True,,True,"[0.5,0.7)"
M_a9bb02a9890afcb1,test,0.5178571428571429,M_08a34c7c1a294387,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,0,1,True,,True,"[0.5,0.7)"
M_cbd97f4ce82d80a4,test,0.6111111111111112,M_5bd27d1fd63ed191,CC(C)NCC(O)c1ccc(O)c(O)c1,0,2,True,,True,"[0.5,0.7)"
M_6c30b71ce8fb1bae,test,0.2608695652173913,M_349682f56c5ffcef,C=C1CCC=C(C)CCC2C1CC2(C)C,0,0,True,,True,"[0,0.3)"
M_58ac46f7518f2b35,test,0.3333333333333333,M_ce13bab3154fe258,CCCOC(=O)NCCCN(C)C,0,0,True,,True,"[0.3,0.5)"
M_bb7cf5399a8ef226,test,0.24242424242424243,M_2a8bc36cbb493a87,Nc1nc(CC(=O)O)cs1,0,0,True,,False,"[0,0.3)"
M_7a39a795581675a0,test,0.4117647058823529,M_d9bccb3adef0c34e,Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,0,0,False,TPSA;HBD,False,"[0.3,0.5)"
M_bfd4b7b4ff064cf1,test,0.48717948717948717,M_d9bd03cc379a5ac3,C=CCc1ccc(OC)c(OC)c1,0,0,True,,True,"[0.3,0.5)"
M_7f93bcaa2f9fc397,test,0.4117647058823529,M_21e9e6150c40c857,Nc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_0d50061ed9c2f24e,test,0.375,M_5fedb4008109313c,c1ccc(C2CC2)c(OCC2=NCCN2)c1,0,0,True,,True,"[0.3,0.5)"
M_ca3a0348ea2cd8a3,test,0.30434782608695654,M_1aa73e1313b880ad,CC(C)CCCC(C)CCO,0,0,False,cLogP,False,"[0.3,0.5)"
M_084c9b2ac494ed1a,test,0.3181818181818182,M_6adb398aeba1e10a,O=C(O)Cc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_9bcac76bc621c255,test,0.34615384615384615,M_e853bfc7b73b38d0,NC(=S)NN=Cc1cccnc1,0,0,True,,True,"[0.3,0.5)"
M_3e8e6b63666150a6,test,0.4423076923076923,M_d6ecae49e4e17c17,COCC(=O)N(c1c(C)cccc1C)C(C)C(=O)OC,0,0,True,,True,"[0.3,0.5)"
M_d88189f7b9cf9448,test,0.5,M_4fb5a694f537eaa6,CCN(CC)CCCC(C)Nc1ccnc2cc(Cl)ccc12,0,1,True,,True,"[0.5,0.7)"
M_d967dfca2c9b8c16,test,0.26153846153846155,M_1859cb4d4a729e93,CCCCNS(=O)(=O)c1ccccc1,0,0,True,,True,"[0,0.3)"
M_d0fadfe9247801cc,test,0.24561403508771928,M_17653827200fa5c2,N#CCc1ccc(Cl)cc1Cl,0,0,True,,False,"[0,0.3)"
M_45a524c6b7883abb,test,0.5652173913043478,M_4b3cf1ab930bfa38,Oc1ccc2cc(SSc3ccc4cc(O)ccc4c3)ccc2c1,1,2,True,,True,"[0.5,0.7)"
M_614edeefe86eb22a,test,0.41935483870967744,M_0c8c3b14e963c517,Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1O,0,0,True,,True,"[0.3,0.5)"
M_ed9b986757f81b65,test,0.19230769230769232,M_b9db286c1b2a639b,CCN1CN(CC)CN(CC)C1,0,0,True,,False,"[0,0.3)"
M_09f849bce30b79aa,test,0.34285714285714286,M_12652db2e66d8605,S=C(NC1CCCCC1)NC1CCCCC1,1,0,True,,True,"[0.3,0.5)"
M_b9a0bf3fefbfdecd,test,0.4642857142857143,M_30aeb0d583a4b9b8,O=C1c2ccccc2Cc2ccccc21,1,0,True,,True,"[0.3,0.5)"
M_344daf2877fb2af7,test,0.4074074074074074,M_4ffef1424e5d54ab,O=C(O)CCCCC(=O)O,0,0,True,,True,"[0.3,0.5)"
M_427ec6063e880bea,test,0.56,M_0af8c75e0255c790,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,0,1,False,cLogP,False,"[0.5,0.7)"
M_52b4aa8ff8daa0c5,test,0.3090909090909091,M_60410873561b8887,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,1,0,True,,True,"[0.3,0.5)"
M_1f9a3be8a7ded888,test,0.5283018867924528,M_ad20bdc18825f5e0,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,0,1,True,,True,"[0.5,0.7)"
M_f6b6adde70afe710,test,0.5098039215686274,M_af65266340c2de7b,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(O)CCC12,0,1,True,,True,"[0.5,0.7)"
M_a4beb260f8be6d8c,test,0.49206349206349204,M_ade8ae778452f413,CC12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1,1,0,True,,True,"[0.3,0.5)"
M_6394a8470da5517f,test,0.23333333333333334,M_6a7272cca00d2c67,O=C(O)c1nc(=O)[nH]c(=O)[nH]1,0,0,True,,False,"[0,0.3)"
M_7c54f0f011757af8,test,0.3333333333333333,M_97df6318d37dbefe,Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_a9132a167554e793,test,0.24,M_64f5e1299b87dcde,CCc1ccc(CC)cc1,0,0,True,,False,"[0,0.3)"
M_b5a0554dcf96e05e,test,0.5,M_08a34c7c1a294387,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,0,1,True,,True,"[0.5,0.7)"
M_2360397c02f47e5b,test,0.6842105263157895,M_30aeb0d583a4b9b8,O=C1c2ccccc2Cc2ccccc21,1,1,True,,True,"[0.5,0.7)"
M_34b01b39bde6ba13,test,0.46153846153846156,M_22c5584468e42671,CC1=CC(=C(c2ccc(N)cc2)c2ccc(N)cc2)C=CC1=N,1,0,False,TPSA,False,"[0.3,0.5)"
M_de2564005385d505,test,0.22413793103448276,M_fdecc63741126be0,COC1C(O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,0,0,False,cLogP,False,"[0,0.3)"
M_9cf03f62a9027879,test,0.21739130434782608,M_a1d5add9453f1b64,CC(=O)OCCOC(C)=O,0,0,False,TPSA;HBA,False,"[0,0.3)"
M_401dc941fb6654c5,test,0.4222222222222222,M_4f25fc6d47a54c50,OCc1cccc(Oc2ccccc2)c1,1,0,True,,True,"[0.3,0.5)"
M_9090178b8b87a0c5,test,0.40476190476190477,M_d999fe7641be4d50,CC(C)CC(=O)C1C(=O)c2ccccc2C1=O,1,0,True,,True,"[0.3,0.5)"
M_e0ddb6f6d033ef41,test,0.39473684210526316,M_1a3338eedd6bb9d8,CNC(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_6192777814490e03,test,0.26666666666666666,M_bb4a09122773b897,CCC(=O)N(c1ccc(F)cc1)C1CCN(CCc2ccccc2)CC1,0,0,True,,True,"[0,0.3)"
M_d9071411fa2a06d2,test,0.6071428571428571,M_659f55e41ad58b23,O=C(O)c1ccccc1O,0,3,True,,True,"[0.5,0.7)"
M_d146a68e736a70e5,test,0.3333333333333333,M_3177d4030c8a1cf8,CC(=O)c1ccccn1,0,0,True,,True,"[0.3,0.5)"
M_7e5ae97e5833a30d,test,0.7222222222222222,M_770d5bcfb67938e4,COc1cc(C(=S)N2CCOCC2)cc(OC)c1OC,0,2,True,,True,"[0.7,1]"
M_e31434c34af7a361,test,0.391304347826087,M_72b93948cad72955,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1,0,True,,True,"[0.3,0.5)"
M_5cc56acdc03c885d,test,0.2222222222222222,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,0,True,,False,"[0,0.3)"
M_42d367e35c34418b,test,0.21052631578947367,M_763051b4ed814c18,CN1C(=O)CC(C)(c2ccccc2)C1=O,0,0,True,,False,"[0,0.3)"
M_5544059adfc2c074,test,0.3870967741935484,M_01227623634752c3,Cc1c(O)c(=O)ccn1C,0,0,True,,True,"[0.3,0.5)"
M_a5265cbf923173ec,test,0.32653061224489793,M_8dc3c62e63dff04b,CCOc1ccc(N)c([N+](=O)[O-])c1,0,0,True,,True,"[0.3,0.5)"
M_f737bc4af72bd67e,test,0.6388888888888888,M_e4acea44fe6a0ca5,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,0,1,False,molecular_weight,False,"[0.5,0.7)"
M_3a525639640e2ea8,test,0.4,M_fdb5ad6a8397f0aa,CN(C)CCN1C(=O)c2ccccc2N(C)c2ccccc21,0,0,True,,True,"[0.3,0.5)"
M_165816e8a504a508,test,0.4838709677419355,M_439878697bfd3c49,Cc1cc(C)c(C(=O)O)c(C)c1,0,0,True,,True,"[0.3,0.5)"
M_73c95e6518046a11,test,0.42105263157894735,M_8a526f99e22451c6,O=C(O)c1cccc(O)c1,0,0,True,,True,"[0.3,0.5)"
M_87e43f6ea61e96b0,test,0.23076923076923078,M_7a89e38eab49707f,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0,0,True,,False,"[0,0.3)"
M_5cc0a174235ac901,test,0.625,M_e76813f554ee91dd,CCC(C)c1ccc(O)cc1,1,2,True,,True,"[0.5,0.7)"
M_478d91cccc66af5e,test,0.3,M_2ef9fea57fa29c5e,CC1(C)C(O)C(C)(C)C1O,0,0,True,,True,"[0.3,0.5)"
M_72618db6f7800ec3,test,0.6428571428571429,M_b6723bd9c5f60d19,O=C(O)COc1ccccc1,0,2,True,,True,"[0.5,0.7)"
M_8faca8384132c620,test,0.21739130434782608,M_1e5a7d79baaad3a2,O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1,0,0,True,,False,"[0,0.3)"
M_2895079cd349fefe,test,0.4666666666666667,M_08a34c7c1a294387,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,0,0,True,,True,"[0.3,0.5)"
M_e149f7b40f4e89e2,test,0.43478260869565216,M_681e27335161397b,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)c(Oc2ncc(C(F)(F)F)cc2Cl)c1,1,0,True,,True,"[0.3,0.5)"
M_227b121d3ee598b9,test,0.3620689655172414,M_15fe71694fb5e0d1,Cc1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1,0,0,True,,True,"[0.3,0.5)"
M_67a1076fe8d357ac,test,0.34615384615384615,M_b7b0586c02f77202,O=C(O)c1cc(O)c2c(O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc3c(-c3c4cc(C(=O)O)cc(O)c4c(O)c4c(OC5OC(CO)C(O)C(O)C5O)cccc34)c2c1,0,0,False,TPSA;HBD,False,"[0.3,0.5)"
M_df6b51634b345bd9,test,0.6666666666666666,M_5fb14f01e77e0a77,CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,1,3,True,,True,"[0.5,0.7)"
M_b7aa55fd9338f69f,test,0.35555555555555557,M_4ca30cdc35eb80df,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_02e1dd703f88cb90,test,0.6595744680851063,M_af65266340c2de7b,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(O)CCC12,0,1,True,,True,"[0.5,0.7)"
M_545166968be95073,test,0.3684210526315789,M_6f29a19c33efe45e,CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12,0,0,True,,True,"[0.3,0.5)"
M_7ece1aa76d1d08e6,test,0.4166666666666667,M_0af8c75e0255c790,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_0253f7ca6d7db111,test,0.2028985507246377,M_7506841bf6a4ce34,CCOC(=O)N=C1CN(N2CCOCC2)NO1,0,0,True,,False,"[0,0.3)"
M_5d0a9f676831c8ca,test,0.29411764705882354,M_fa594c98a8e9471f,C=CN1CCCCCC1=O,0,0,True,,True,"[0,0.3)"
M_e1d496814e6e934f,test,0.3,M_0c6f9d6bc0b8a46f,CCCCNCC,0,0,True,,True,"[0.3,0.5)"
M_2440d427aeb8cadb,test,0.37037037037037035,M_c29085349d6e3640,CCCC(=O)O,0,0,True,,True,"[0.3,0.5)"
M_babbce6cf56c6737,test,0.23684210526315788,M_bfce8b39492cd027,CC(=O)OC(C)OC(=O)C(C)c1ccc(-c2ccccc2)c(F)c1,0,0,True,,False,"[0,0.3)"
M_9d4842b55a79d1c3,test,0.48,M_0af8c75e0255c790,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,0,0,False,cLogP,False,"[0.3,0.5)"
M_96c652d8ab2e5765,test,0.9411764705882353,M_b71cbbd4c9df5ab8,O=C1CCCCCO1,0,4,True,,True,"[0.7,1]"
M_735fefc9cee67392,test,0.35714285714285715,M_d75fcb7323062ed1,COc1cccc(C2(O)CCCCC2CN(C)C)c1,0,0,True,,True,"[0.3,0.5)"
M_b8224aef3e6e9ee2,test,0.42105263157894735,M_cfad5bc1fc79be06,Nc1nc(N)nc(N)n1,0,0,True,,True,"[0.3,0.5)"
M_2946d62ff091ec30,test,0.2903225806451613,M_2de1f5dbcf14b7ad,c1ccc(-c2nn[nH]n2)cc1,0,0,True,,True,"[0,0.3)"
M_c46aab0487d992b1,test,1.0,M_f0aee7a83e19d05e,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,0,4,True,,True,"[0.7,1]"
M_d7b85abaf506f064,test,0.47368421052631576,M_208c48ab7148e1f9,O=C1CCCCCCCCCCC1,0,0,True,,True,"[0.3,0.5)"
M_6e8da7d36b9abfbc,test,0.2857142857142857,M_d5ff2591f8295a49,C1CCC(SSC2CCCCC2)CC1,0,0,True,,True,"[0,0.3)"
M_9bf6f9657df11e3c,test,0.42857142857142855,M_63b31de0cfdeb10a,CCCCCCC(O)CCCCCCCCCCC(=O)O,0,0,True,,True,"[0.3,0.5)"
M_03b318291766bb54,test,0.2916666666666667,M_2c72ff7c0cd6f670,c1ccc(SSc2ccccc2)cc1,0,0,True,,True,"[0,0.3)"
M_411b830fbc869dc7,test,0.49333333333333335,M_1e5a7d79baaad3a2,O=C(C[S+]([O-])Cc1ccco1)NCC=CCOc1cc(CN2CCCCC2)ccn1,0,0,True,,True,"[0.3,0.5)"
M_46e291cf828c3115,test,0.32432432432432434,M_84f15f28406838e8,CCCOC(=O)C(C)O,0,0,True,,True,"[0.3,0.5)"
M_6fb62391b802e00c,test,0.4,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,cLogP;TPSA;HBD;HBA,False,"[0.3,0.5)"
M_01034fef4b08fc14,test,0.5,M_9affd80d02f471ac,c1ccc(Oc2ccccc2)cc1,0,1,True,,True,"[0.5,0.7)"
M_f0590475bdebf30b,test,0.5476190476190477,M_226a68ed465d252d,CCOC(=O)C(C)(C)Oc1ccc(Cl)cc1,0,2,True,,True,"[0.5,0.7)"
M_9fbe7469761f7b1f,test,0.475,M_fd5f8c81f7116884,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,0,0,True,,True,"[0.3,0.5)"
M_c61e2f9ff939dd0a,test,0.4716981132075472,M_97df6318d37dbefe,Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_70b2d740ed468d9e,test,0.525,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,1,True,,True,"[0.5,0.7)"
M_f4acb230982519fa,test,0.3157894736842105,M_03c22ddfbd09877f,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,1,0,True,,True,"[0.3,0.5)"
M_566b44e3b914a0e2,test,0.2714285714285714,M_568d8466aaefbe99,CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1,1,0,True,,True,"[0,0.3)"
M_5b196629d8b8b1f0,test,0.2413793103448276,M_aae0ab0ae404760e,N=C(N)c1ccccc1,0,0,True,,False,"[0,0.3)"
M_5ed679d9e097b0d2,test,0.2857142857142857,M_c9d9e789f723c6a3,CCCC(CCC)C(N)=O,0,0,True,,True,"[0,0.3)"
M_44ffe49135e1a6fe,test,0.4153846153846154,M_08a34c7c1a294387,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,0,0,True,,True,"[0.3,0.5)"
M_b804d9604eef405d,test,0.29850746268656714,M_a05258dd06757540,Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,0,0,True,,True,"[0,0.3)"
M_6de4c35ce2541ade,test,0.48936170212765956,M_43e974b8d0c43e6d,CN(C)C(=O)Nc1cccc(C(F)(F)F)c1,0,0,True,,True,"[0.3,0.5)"
M_c873bbdcb23c14a3,test,0.5142857142857142,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,1,False,cLogP;HBD,False,"[0.5,0.7)"
M_f236d6fae6bb0c8f,test,0.4864864864864865,M_03c22ddfbd09877f,O=c1oc2cc(O)ccc2c2oc3cc(O)ccc3c12,1,0,True,,True,"[0.3,0.5)"
M_4e328596c8cf757e,test,0.46296296296296297,M_97df6318d37dbefe,Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_b48393aee1b705ac,test,0.36231884057971014,M_0dd55e4f408730d4,O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,1,0,False,TPSA;HBD;HBA,False,"[0.3,0.5)"
M_f4fc0bb29e3c96fa,test,0.5909090909090909,M_35dc40998d8ed5fc,O=C(O)c1ccc(O)cc1,0,4,True,,True,"[0.5,0.7)"
M_5eabb2a691c98c05,test,0.34375,M_3687f4fb15ba3d75,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1,0,0,True,,True,"[0.3,0.5)"
M_4f17b05637c23029,test,0.375,M_1918d3f66c0eb378,COC(=O)c1ccccc1OC,0,0,True,,True,"[0.3,0.5)"
M_e0c07ea4d055ff18,test,0.3564356435643564,M_8056ccf842b16f80,CC1OC(OC2CC(O)C3(CO)C4C(O)CC5(C)C(C6=CC(=O)OC6)CCC5(O)C4CCC3(O)C2)C(O)C(O)C1O,1,0,True,,True,"[0.3,0.5)"
M_86da336d41113025,test,0.375,M_a179c3018aff81a8,CCN(CC)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1,0,0,True,,True,"[0.3,0.5)"
M_4459af535161c384,test,0.2857142857142857,M_2ef9fea57fa29c5e,CC1(C)C(O)C(C)(C)C1O,0,0,True,,True,"[0,0.3)"
M_e365421f0376b6a2,test,0.30612244897959184,M_cf3a3e568e35c3f6,CNC(=O)CSP(=S)(OC)OC,0,0,True,,True,"[0.3,0.5)"
M_782452139c6e50ec,test,0.55,M_bc73b00aba1fb2c1,CN(C)N=Nc1ccccc1,0,1,True,,True,"[0.5,0.7)"
M_b886c0a7b5e5cf62,test,0.3076923076923077,M_97df6318d37dbefe,Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_22be0f43960a34c6,test,0.3157894736842105,M_61c2c8446b5dd53b,Nc1nc2cc(Cl)ccc2o1,0,0,True,,True,"[0.3,0.5)"
M_b7224916c5d8f3c2,test,0.5789473684210527,M_a8daf8c5800683ab,c1ccc2ncccc2c1,0,1,True,,True,"[0.5,0.7)"
M_9098375a1d2ae5c0,test,0.34210526315789475,M_f1ef7a7bef1500f0,C=Cc1ccc2c(O)c3ccccc3c(O)c2c1,1,0,True,,True,"[0.3,0.5)"
M_f6737fcbc86bb922,test,0.3137254901960784,M_8668dff2dd77aa2f,COc1c2ccoc2cc2oc(=O)ccc12,0,0,True,,True,"[0.3,0.5)"
M_9f4ea2ee96ba096a,test,0.5384615384615384,M_34996578c60a7fec,CNC(=O)Oc1ccccc1OC(C)C,0,2,True,,True,"[0.5,0.7)"
M_f49924a264032588,test,0.2619047619047619,M_258e419a5c090d8c,OCC(O)C1OC2OC(C(Cl)(Cl)Cl)OC2C1O,0,0,True,,True,"[0,0.3)"
M_de53b5d841efafc1,test,0.30985915492957744,M_7b6338dbe547e4a1,CCCCCCCCCCOc1cc2c(=O)c(C(=O)OCC)c[nH]c2cc1OCC,0,0,True,,True,"[0.3,0.5)"
M_9f37f833db779728,test,0.23076923076923078,M_1dd4664c4c3a0f16,CCN(CC)CCOC(=O)C(Cc1cccc2ccccc12)CC1CCCO1,0,0,True,,False,"[0,0.3)"
M_c9957317b1444b67,test,0.26666666666666666,M_a8daf8c5800683ab,c1ccc2ncccc2c1,0,0,True,,True,"[0,0.3)"
M_46fa2f04666bc41e,test,0.40384615384615385,M_4b78822c3cdf3f07,Clc1cccc(N2CCNCC2)c1,0,0,True,,True,"[0.3,0.5)"
M_f3cf08db4bff496e,test,0.575,M_e4acea44fe6a0ca5,CC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I,0,1,False,molecular_weight,False,"[0.5,0.7)"
M_2fd506504f46788f,test,0.4,M_b7b0586c02f77202,O=C(O)c1cc(O)c2c(O)c3c(OC4OC(CO)C(O)C(O)C4O)cccc3c(-c3c4cc(C(=O)O)cc(O)c4c(O)c4c(OC5OC(CO)C(O)C(O)C5O)cccc34)c2c1,0,0,False,molecular_weight;TPSA;HBD;HBA;heavy_atoms,False,"[0.3,0.5)"
M_8506e13d079f3dec,test,0.5138888888888888,M_b39b517a452b8b20,CC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1,0,1,True,,True,"[0.5,0.7)"
M_d8f3c16b0bf51376,test,0.3387096774193548,M_e0f950bf506f4d17,O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_4b79c8bf8462b9e4,test,0.49056603773584906,M_37930f5d2eb63359,Nc1ccn(C2CSC(CO)O2)c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_b5c1b2b5d40c9177,test,0.6779661016949152,M_c2cb36a3ddcb0548,CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO,0,3,True,,True,"[0.5,0.7)"
M_d550eeebdfd11ef5,test,0.40350877192982454,M_4e384016191e4dce,N#CN=C1SCCN1Cc1ccc(Cl)nc1,0,0,True,,True,"[0.3,0.5)"
M_331058ec8f529438,test,0.43243243243243246,M_212639f0a410ca15,OC(c1ccccc1)(c1ccccc1)C1CN2CCC1CC2,0,0,True,,True,"[0.3,0.5)"
M_00f57b5a872a792a,test,0.5882352941176471,M_ae0e5c360ace485a,CC(=O)NS(=O)(=O)c1ccc(N)cc1,0,5,True,,True,"[0.5,0.7)"
M_3f028e281aa5367e,test,0.5,M_3f1e715b3ea39c57,O=P(O)(O)Oc1ccccc1,0,2,True,,True,"[0.5,0.7)"
M_b8c56039a77fb576,test,0.2727272727272727,M_2ef9fea57fa29c5e,CC1(C)C(O)C(C)(C)C1O,0,0,True,,True,"[0,0.3)"
M_bd05785ebc145bc8,test,0.28169014084507044,M_9bcaaa45ecd73322,Nc1ccc(S(=O)(=O)NCc2ccccc2)cc1,0,0,True,,True,"[0,0.3)"
M_03b9e2ff55c58bca,test,0.5882352941176471,M_86906443e4c67fff,CC1=C2CC(=O)C=CC2(C)C2C(O)CC3(C)C(CCC3(O)C(=O)CO)C2C1,0,1,True,,True,"[0.5,0.7)"
M_5ad89bb9c3bcab98,test,0.24242424242424243,M_a0fed1dee1cc886b,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0,0,True,,False,"[0,0.3)"
M_6bb5badfab6ba8d7,test,0.29411764705882354,M_d5ff2591f8295a49,C1CCC(SSC2CCCCC2)CC1,0,0,True,,True,"[0,0.3)"
M_bf18af6dd74499c1,test,0.7121212121212122,M_77943cf48c31abd3,CC(=O)OCC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3C(O)CC21C,0,5,True,,True,"[0.7,1]"
M_0ff77a628bfd5ad3,test,0.4117647058823529,M_06fa7cef96696340,O=C(O)c1cc(O)c(O)c(O)c1,0,0,True,,True,"[0.3,0.5)"
M_cb53e161b51a8de4,test,0.3888888888888889,M_1967df0ee1feffd8,CCCCC(CC)COC(=O)c1ccccc1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_0145231e8c616e4a,test,0.35294117647058826,M_32db284cf9ee9fc2,Cc1cccc(Cc2c[nH]cn2)c1C,0,0,True,,True,"[0.3,0.5)"
M_4e44bcece80cabe3,test,0.3157894736842105,M_a6ab82d0cc5a32e3,CCOC(N)=O,0,0,True,,True,"[0.3,0.5)"
M_179c549ea12a244b,test,0.3333333333333333,M_79611218271e141b,COP(=O)(O)OC,0,0,True,,True,"[0.3,0.5)"
M_a30743c350ab922a,test,0.45161290322580644,M_5464dd1c03231261,O=c1c2ccccc2oc2ccccc12,0,0,True,,True,"[0.3,0.5)"
M_db17f2bdc99764bf,test,0.5443037974683544,M_c70f3a54c817e900,CC(=O)OCC(=O)C1(O)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,0,1,True,,True,"[0.5,0.7)"
M_b8ca18aad99c66c4,test,0.42424242424242425,M_f1ff0caf80e9fab4,CC(C)(C)c1ccc(OCC2CO2)cc1,0,0,True,,True,"[0.3,0.5)"
M_29f7dad58bd0f763,test,0.5185185185185185,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,1,True,,True,"[0.5,0.7)"
M_8325d34caa49fb71,test,0.46808510638297873,M_c22d7f4c4359b809,CC12CCC3C(CCC4C(=O)C(=O)CCC43C)C1CCC2=O,0,0,True,,True,"[0.3,0.5)"
M_e189e81421534052,test,0.87,M_334fad1a3cc12a75,COC1C=COC2(C)Oc3c(C)c(O)c4c(O)c(c(C=NN5CCN(C)CC5)c(O)c4c3C2=O)NC(=O)C(C)=CC=CC(C)C(O)C(C)C(O)C(C)C(OC(C)=O)C1C,1,1,False,molecular_weight;TPSA;HBA;ring_count;heavy_atoms,False,"[0.7,1]"
M_5206a527988dbba9,test,0.5142857142857142,M_ba32f470de57593d,COC(=O)c1ccccc1O,0,1,True,,True,"[0.5,0.7)"
M_745e4302f2d1020b,test,0.5909090909090909,M_a053f9c8460a6844,CNC(=O)Oc1cccc2c1OC(C)(C)C2,0,1,True,,True,"[0.5,0.7)"
M_a439380fb3626183,test,0.29411764705882354,M_a3edc1672f8bc116,ClC1=C(Cl)C2(Cl)C3C4CC(C5OC45)C3C1(Cl)C2(Cl)Cl,1,0,True,,True,"[0,0.3)"
M_0de407e41eb32f1e,test,0.6086956521739131,M_64ea0c1a0edd331c,Oc1cccc2cccnc12,0,4,True,,True,"[0.5,0.7)"
M_27c84350c67b80e8,test,0.38333333333333336,M_bf125ee270f3d26d,CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O,1,0,True,,True,"[0.3,0.5)"
M_cff874d49fb13243,test,0.21428571428571427,M_5ba7ab0c62ce2e05,C=CC1(C)OC(=O)N(c2cc(Cl)cc(Cl)c2)C1=O,0,0,True,,False,"[0,0.3)"
M_0bae08d08c5b000e,test,0.34146341463414637,M_b0ee9477e392ec9b,COc1c2occc2cc2ccc(=O)oc12,0,0,True,,True,"[0.3,0.5)"
M_e59e6c8153a13160,test,0.7439024390243902,M_097bbc7967b3e9f8,COC(=O)C1C2CC3c4[nH]c5cc(OC)ccc5c4CCN3CC2CC(OC(=O)c2cc(OC)c(OC)c(OC)c2)C1OC,1,2,True,,True,"[0.7,1]"
M_07e4b0c3a40228e7,test,0.3402061855670103,M_0c8c3b14e963c517,Nc1ncnc2c1ncn2C1OC2COP(=O)(O)OC2C1O,0,0,False,TPSA;HBD;HBA,False,"[0.3,0.5)"
M_54b0ffdfef540d7f,test,0.75,M_f0aee7a83e19d05e,Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCCCC2)cc1,0,1,True,,True,"[0.7,1]"
M_330c160a80e354ea,test,0.5263157894736842,M_e1df6b91b8ad46b9,O=C(Nc1ccc(Cl)cc1)Nc1ccc(Cl)c(Cl)c1,1,2,True,,True,"[0.5,0.7)"
M_6f9838d1e31534fc,test,0.30158730158730157,M_f4d302cf76c7803c,CC(C)CCCCCOC(=O)CCCCC(=O)OCCCCCC(C)C,0,0,False,cLogP,False,"[0.3,0.5)"
M_85a2bc9fd3ea4cf6,test,0.6756756756756757,M_cf88d213c1c52be7,CC1=C2CC(=O)C=CC2(C)C2C(O)CC3(C)C(CCC3(O)C(=O)COC(=O)CCC(=O)O)C2C1,0,3,True,,True,"[0.5,0.7)"
M_0f4a3c71995b3fee,test,0.3090909090909091,M_bff51b8caba739b3,CCOC(=O)c1ccccc1OC,0,0,True,,True,"[0.3,0.5)"
M_14b9bbd032adfcfc,test,0.4166666666666667,M_b755fd509ad8611f,O=C(O)CCc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_57059bb82696c87c,test,0.4222222222222222,M_4ca30cdc35eb80df,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_4c6163c7aff94eaf,test,0.48484848484848486,M_5327941d124868d7,Cc1cccc(C)c1[N+](=O)[O-],0,0,True,,True,"[0.3,0.5)"
M_5ee447ccf47cda95,test,0.2,M_e647f2356b4e41e8,c1csc(SSc2cccs2)c1,0,0,True,,False,"[0,0.3)"
M_7543525c34eeafad,test,0.3235294117647059,M_3c59cef35fef4dff,CC(C)=C1CCC(C)CC1=O,0,0,True,,True,"[0.3,0.5)"
M_9c8c758478f69c00,test,0.3142857142857143,M_5e5903a10755b4bd,COc1ccc(S(=O)(=O)N2c3ccc(Cl)cc3C(O)(c3ccccc3Cl)C2C(=O)N2CCCC2C(N)=O)cc1OC,0,0,True,,True,"[0.3,0.5)"
M_f6234f8ca1dc58af,test,0.3191489361702128,M_fff3f614174baea1,CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1,0,0,True,,True,"[0.3,0.5)"
M_9d74139dbe23507b,test,0.32,M_8733fcc2c53c7d37,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,0,0,True,,True,"[0.3,0.5)"
M_e74b9ebbec02de41,test,0.25,M_a457524c9f5a4a99,COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3,0,0,True,,False,"[0,0.3)"
M_f01d5eea6944d14f,test,0.5263157894736842,M_880b565cf2c08f8a,c1ccc2c(c1)ccc1ccccc12,0,3,True,,True,"[0.5,0.7)"
M_bd8014e536457362,test,1.0,M_a25310c7027dba6a,O=NN1CCCCCCC1,0,3,True,,True,"[0.7,1]"
M_478e82ef4c753570,test,0.5625,M_c032c570a3384f10,NC(=O)c1cc[n+](CC2=C(C(=O)[O-])N3C(=O)C(NC(=O)Cc4cccs4)C3SC2)cc1,0,1,True,,True,"[0.5,0.7)"
M_f2bc9382c1c5c3e7,test,0.38095238095238093,M_9af4c2f13078f63b,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_2defa62b0afefe37,test,0.5294117647058824,M_f1ff0caf80e9fab4,CC(C)(C)c1ccc(OCC2CO2)cc1,0,1,True,,True,"[0.5,0.7)"
M_8bd58ec52a57ffd9,test,0.25,M_8a224d253ed9a2db,Cc1cc(=O)[nH]o1,0,0,True,,False,"[0,0.3)"
M_3a8207c0c0b4eb20,test,0.4444444444444444,M_10e21bac6900ecd2,CC(C)OC(=O)Nc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_9d613558627c91a5,test,0.3870967741935484,M_0af8c75e0255c790,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,0,0,False,cLogP,False,"[0.3,0.5)"
M_deeec9e3c3d26201,test,0.40425531914893614,M_4ca30cdc35eb80df,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_713bea2d4c7e336a,test,0.20408163265306123,M_07d961449d7fd570,CCCC(=O)OCC,0,0,True,,False,"[0,0.3)"
M_1ac97e6f34676d55,test,0.32142857142857145,M_55a2d6ea5f21bc47,Cc1ccccc1C=O,0,0,True,,True,"[0.3,0.5)"
M_96b05742fa3e5970,test,0.5135135135135135,M_9b0c75e4f1a6d851,CC(=O)CCc1ccc(OC(C)=O)cc1,0,1,True,,True,"[0.5,0.7)"
M_da633633b1fee40f,test,0.3103448275862069,M_17434cef31bf2579,Cc1ccc(C)c(C)c1,0,0,True,,True,"[0.3,0.5)"
M_843e7f9c70a3dab6,test,0.7777777777777778,M_3cb29c46b97fbb35,CCCC1CCC(=O)O1,0,8,True,,True,"[0.7,1]"
M_c135415625dda25c,test,0.5735294117647058,M_895a6450d26bab29,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,0,1,True,,True,"[0.5,0.7)"
M_32495104da87d119,test,0.38235294117647056,M_938a783c4e867ddf,NC(=O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_8d385535892e513a,test,0.4838709677419355,M_2908012d4d1af71b,CC(=O)Nc1ccc(O)cc1,0,0,True,,True,"[0.3,0.5)"
M_3ce9392f8582e9f8,test,0.4230769230769231,M_2eb8f970c92a8ee2,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,1,0,True,,True,"[0.3,0.5)"
M_af7558d5b3695d49,test,0.7105263157894737,M_ab729505b74c0db8,Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1,0,3,True,,True,"[0.7,1]"
M_b1bea90d857c1bc7,test,0.23636363636363636,M_75ccce3bf8269a82,O=[N+]([O-])c1ccc(O)c2ncccc12,1,0,True,,False,"[0,0.3)"
M_7dc99db37766ce4c,test,0.42424242424242425,M_0757829b8c6320e4,c1ccc2c(c1)ccc1cc3c(ccc4ccccc43)cc12,0,0,True,,True,"[0.3,0.5)"
M_3ac8a1b4e22682a4,test,0.3333333333333333,M_d8fe67e03e8c5822,CN1CC(NS(=O)(=O)N(C)C)CC2c3cccc4c3c(cn4C)CC21,0,0,True,,True,"[0.3,0.5)"
M_aaba7b3e9baf33c4,test,0.4074074074074074,M_6d7e5e413f75a619,CSc1ccc(Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_4def7d156ba30caf,test,0.5333333333333333,M_c1b43fb4f5dfe082,Cc1ccccc1C,0,1,True,,True,"[0.5,0.7)"
M_3d220991db772cb9,test,0.2542372881355932,M_c5004b1379ecc7bd,CC(C)Cc1ccccc1,0,0,True,,True,"[0,0.3)"
M_b3d8a67962c5450c,test,0.3076923076923077,M_6796278be08a4008,COC(=O)c1ccccc1Cl,0,0,True,,True,"[0.3,0.5)"
M_4105b145dd5dfc3d,test,0.3142857142857143,M_5464dd1c03231261,O=c1c2ccccc2oc2ccccc12,0,0,True,,True,"[0.3,0.5)"
M_03238bf224326da7,test,0.4,M_8733fcc2c53c7d37,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,0,0,True,,True,"[0.3,0.5)"
M_cfa6f1935a1d622d,test,0.25396825396825395,M_8733fcc2c53c7d37,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,0,0,True,,True,"[0,0.3)"
M_839ac2f3272db2c3,test,0.3157894736842105,M_b74815533e364c37,COc1ccc(C(=O)Nc2ccccc2CCC2CCCCN2C)cc1,0,0,True,,True,"[0.3,0.5)"
M_0070559450891202,test,0.2857142857142857,M_b7f99314648fcbf4,O=C(Nc1ccc(F)cc1F)c1cccnc1Oc1cccc(C(F)(F)F)c1,1,0,True,,True,"[0,0.3)"
M_c8e05db973e48ac0,test,0.45,M_0af8c75e0255c790,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,0,0,False,rotatable_bonds,False,"[0.3,0.5)"
M_609290a1b81a7a10,test,0.208955223880597,M_a0fed1dee1cc886b,COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC,0,0,True,,False,"[0,0.3)"
M_7220fbadbd9fa44b,test,0.3191489361702128,M_eb9001a61578b0a2,CC1(C)C(C(=O)O)N2C(=O)CC2S1(=O)=O,0,0,True,,True,"[0.3,0.5)"
M_31da7fe6a50e150d,test,0.5476190476190477,M_cc6fa7dbad7adebc,CC(=O)NC(Cc1ccccc1)C(=O)O,0,1,True,,True,"[0.5,0.7)"
M_e25f5eabae8262c2,test,0.42857142857142855,M_fd5f8c81f7116884,CC(C(=O)O)c1ccc(-c2ccccc2)c(F)c1,0,0,True,,True,"[0.3,0.5)"
M_f78b87e4b5125996,test,0.25,M_cd48717d1210bed4,C1CCC2=NCCCN2CC1,0,0,True,,False,"[0,0.3)"
M_b880b91a4f9c0790,test,0.2537313432835821,M_98c90c7e65fad889,CCCCC1CCC(=O)O1,0,0,True,,True,"[0,0.3)"
M_c6f9296d8bce581d,test,0.4,M_700896972eac8d3a,CN(C)C(=O)Nc1ccc(Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_15151381c33deba7,test,0.2894736842105263,M_59efd11337140226,CCCCC1CCCCC(=O)O1,0,0,True,,True,"[0,0.3)"
M_2fb9d9d06051c8f7,test,0.5106382978723404,M_da6ae5fe9b42cc96,CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1,1,1,True,,True,"[0.5,0.7)"
M_047c82a25c64b079,test,0.3333333333333333,M_39f5a9f6d46165b8,Oc1cccc(O)c1,0,0,True,,True,"[0.3,0.5)"
M_b46eb44668868ce2,test,0.30612244897959184,M_259ef1b71e9e3e47,CN1C(=O)CCC1c1cccnc1,0,0,True,,True,"[0.3,0.5)"
M_f6af8c64a79bbba7,test,0.32653061224489793,M_d184d59c80d98750,CCOc1cc(-c2nccc3cc(OC)c(OC)cc23)cc(OCC)c1OCC,0,0,True,,True,"[0.3,0.5)"
M_deba909d1e64d4e8,test,0.46153846153846156,M_9af4c2f13078f63b,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_b55e6c542bea427b,test,0.5714285714285714,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,1,False,cLogP;HBD,False,"[0.5,0.7)"
M_27014967685a8bd2,test,0.2465753424657534,M_99e5abb905954996,COc1cc2c(c(OC)c1OC)-c1c(cc3c(c1OC)OCO3)CC(C)C(C)(O)C2,0,0,True,,False,"[0,0.3)"
M_d0478c173535bbc3,test,0.375,M_0d99afdbd9fe6caf,O=C1CCc2ccccc2O1,0,0,True,,True,"[0.3,0.5)"
M_11c7a4d96467128b,test,0.56,M_2b76fc1c8e11fbe7,CC(C)CCOCc1ccccc1,0,1,True,,True,"[0.5,0.7)"
M_a467e0fb5554f820,test,0.34375,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,cLogP,False,"[0.3,0.5)"
M_62083ad929c3dd2a,test,0.4838709677419355,M_99ebf5718e52240d,O=c1[nH]cnc2ccccc12,0,0,True,,True,"[0.3,0.5)"
M_f2447e89b8c330ae,test,0.4857142857142857,M_4386a35d0c4c0259,Nc1cc(S(=O)(=O)O)ccc1O,0,0,True,,True,"[0.3,0.5)"
M_6b18de4f5ab2194f,test,0.3888888888888889,M_2fa14bece1fb81a6,NS(=O)(=O)c1ccccc1OC(F)(F)F,0,0,True,,True,"[0.3,0.5)"
M_b337b0f5fa5bf9f8,test,0.5263157894736842,M_880b565cf2c08f8a,c1ccc2c(c1)ccc1ccccc12,0,2,True,,True,"[0.5,0.7)"
M_21ee156068ec41f5,test,0.45161290322580644,M_c2384e9da973ff26,Nc1ccc([N+](=O)[O-])cc1N,1,0,True,,True,"[0.3,0.5)"
M_e84d53e9087a46f1,test,0.4897959183673469,M_2fe0979a692f031c,O=C(O)c1cc(=O)n(-c2ccc(S(=O)(=O)O)cc2)[nH]1,0,0,False,TPSA,False,"[0.3,0.5)"
M_96e48e9683c55e72,test,0.6818181818181818,M_62e4b59640266b1b,COC(=O)c1ccc(C(=O)OC)cc1,0,12,True,,True,"[0.5,0.7)"
M_2d0e15eed616c5b7,test,0.358974358974359,M_59efd11337140226,CCCCC1CCCCC(=O)O1,0,0,True,,True,"[0.3,0.5)"
M_81f196619b369acb,test,0.43636363636363634,M_cc6fa7dbad7adebc,CC(=O)NC(Cc1ccccc1)C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_540cd6c9ca939183,test,0.48148148148148145,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,0,True,,True,"[0.3,0.5)"
M_753c79178bfaca78,test,0.5833333333333334,M_302dd9defb9d6ec9,Cc1[nH]c(=O)c(C#N)cc1-c1ccc2nccn2c1,0,1,True,,True,"[0.5,0.7)"
M_172d951e60ab1251,test,0.3488372093023256,M_54678fa8d9638981,COC(C(=O)O)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_91936626fc361d7e,test,0.2727272727272727,M_9021ef69faffdceb,CCCC(C)CO,0,0,True,,True,"[0,0.3)"
M_c1751d071441d33c,test,0.2926829268292683,M_b9f62ce9ff5d8790,CC1(CO)CN(c2ccccc2)NC1=O,0,0,True,,True,"[0,0.3)"
M_96d0a3293f1c5893,test,0.5675675675675675,M_4ca30cdc35eb80df,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0,1,True,,True,"[0.5,0.7)"
M_29913ada006a4ec6,test,0.3968253968253968,M_3687f4fb15ba3d75,COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC1,0,0,True,,True,"[0.3,0.5)"
M_9656b5f600df3864,test,0.33663366336633666,M_775693569b15a6f5,CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CC(O)=NO)CC(C)C,0,0,False,molecular_weight;TPSA;HBD;HBA;rotatable_bonds;heavy_atoms,False,"[0.3,0.5)"
M_54a66eec8de96f43,test,0.47058823529411764,M_10fa9f467d7eaad8,O=C(O)c1ccc(O)cc1O,0,0,True,,True,"[0.3,0.5)"
M_725ddf320d3be568,test,0.6190476190476191,M_418f52dc10663d37,COc1ccccc1OC,0,4,True,,True,"[0.5,0.7)"
M_e17101ab52b477a8,test,0.5151515151515151,M_40506ba0b047e8ac,CC(=O)NC(=O)c1ccccc1O,0,2,True,,True,"[0.5,0.7)"
M_7274d0c747bf9f58,test,0.68,M_dc75ddbafea150f8,COc1c(O)c(C)c(C=CC(C)=CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)c(O)c1OC,0,1,False,cLogP,False,"[0.5,0.7)"
M_7ecfe4d784f85240,test,0.3230769230769231,M_86db8bc4ce27e1b5,CC(=O)Oc1ccc([N+](=O)[O-])cc1CCl,1,0,True,,True,"[0.3,0.5)"
M_274711b114d6c63d,test,0.2564102564102564,M_55901787251a5121,Cc1cc(=O)[nH]c(C(C)C)n1,0,0,True,,True,"[0,0.3)"
M_5a0630b242bf5e78,test,0.36666666666666664,M_4522579d8485e815,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,0,True,,True,"[0.3,0.5)"
M_ce4aa2d92f243071,test,0.5490196078431373,M_0af8c75e0255c790,Nc1ncn(C2OC(CO)C(O)C2O)c(=O)n1,0,1,True,,True,"[0.5,0.7)"
M_b3b5c2f67314c012,test,0.39285714285714285,M_e14d4fb4919ad1e9,Cc1cc(C)cc(O)c1,0,0,True,,True,"[0.3,0.5)"
M_400b7fb90567c853,test,0.2777777777777778,M_2138bbf721d519d8,Oc1ccc(O)n1Cl,0,0,True,,True,"[0,0.3)"
M_62cef446fe85324f,test,0.4857142857142857,M_4386a35d0c4c0259,Nc1cc(S(=O)(=O)O)ccc1O,0,0,True,,True,"[0.3,0.5)"
M_de724bc37d2ddb99,test,0.6268656716417911,M_895a6450d26bab29,CC1CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,0,3,True,,True,"[0.5,0.7)"
M_2868380e6ef7c4b4,test,0.4603174603174603,M_08a34c7c1a294387,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,0,0,True,,True,"[0.3,0.5)"
M_ebcfec7ca31af9da,test,0.25,M_8a224d253ed9a2db,Cc1cc(=O)[nH]o1,0,0,True,,False,"[0,0.3)"
M_2958cd0bfc00237d,test,0.30303030303030304,M_f285bcca6fa78526,CCC1CCC(=O)O1,0,0,True,,True,"[0.3,0.5)"
M_78aee40e2c76ae4c,test,0.3,M_d15476494a0d85af,C1CCCNCCC1,0,0,True,,True,"[0.3,0.5)"
M_de9598d3da430106,test,0.38636363636363635,M_c69874c922b888ec,CC(C)(C)c1ccc(CCC=O)cc1,0,0,True,,True,"[0.3,0.5)"
M_1c24754cfcec13e3,test,0.6595744680851063,M_b5259264a64fc5d8,CC1C2Cc3ccc(O)cc3C1(C)CCN2CC1CC1,0,2,True,,True,"[0.5,0.7)"
M_17c01e381f9b1159,test,0.37735849056603776,M_7437d2f84f728293,Clc1ccc2nsnc2c1NC1=NCCN1,0,0,True,,True,"[0.3,0.5)"
M_19f74f10dd9b4e7f,test,0.44680851063829785,M_e01289c2c6291866,O=NN(CCCl)C(=O)NCCCl,0,0,True,,True,"[0.3,0.5)"
M_758d2839b54a8953,test,0.5263157894736842,M_82b0491cd46906e0,Oc1ccccc1,0,1,True,,True,"[0.5,0.7)"
M_19e73e4152d6e87e,test,0.8333333333333334,M_b71cbbd4c9df5ab8,O=C1CCCCCO1,0,4,True,,True,"[0.7,1]"
M_28ed7f4abc3f3609,test,1.0,M_208c48ab7148e1f9,O=C1CCCCCCCCCCC1,0,2,True,,True,"[0.7,1]"
M_bbc17d2deae53e03,test,0.36666666666666664,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,False,molecular_weight;cLogP;TPSA;HBD;HBA;ring_count;heavy_atoms,False,"[0.3,0.5)"
M_cfeec150f78fc4b6,test,0.2571428571428571,M_637d03ff9811d980,Cc1cccc(C)c1O,0,0,True,,True,"[0,0.3)"
M_a2c16af764a13265,test,0.21153846153846154,M_f64bfe3eb818db89,N#Cc1c(Cl)cccc1Cl,0,0,True,,False,"[0,0.3)"
M_e30637c113841800,test,0.4375,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,0,True,,True,"[0.3,0.5)"
M_5ac4ac1f42fe186a,test,0.23333333333333334,M_bb7748a94b7d851a,Cc1ccc(C(C)C)cc1,0,0,True,,False,"[0,0.3)"
M_ccc5385b0e817125,test,0.2876712328767123,M_000870d55d2ef975,Cc1[nH]cnc1CN1CCc2c(c3ccccc3n2C)C1=O,0,0,True,,True,"[0,0.3)"
M_c8a59e96ed824346,test,0.5208333333333334,M_8733fcc2c53c7d37,O=C1CN=C(c2ccccc2)c2cc(Cl)ccc2N1,0,1,True,,True,"[0.5,0.7)"
M_aa54d07441d56d19,test,0.4716981132075472,M_97df6318d37dbefe,Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_222de3fb2a065161,test,0.36363636363636365,M_ea986e1a52aa3c43,CCC(=O)N(c1ccccc1)C1CCN(CC(O)c2ccccc2)CC1,0,0,True,,True,"[0.3,0.5)"
M_6b10a0f0a94f5767,test,0.4084507042253521,M_d30dbd3a7550cb18,COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12,0,0,True,,True,"[0.3,0.5)"
M_5af583a32b084330,test,0.5172413793103449,M_9a20edc3c8f19e0c,CCCCNc1cc(C(=O)O)cc(S(N)(=O)=O)c1Oc1ccccc1,0,1,True,,True,"[0.5,0.7)"
M_f8784b08fba1d6f1,test,0.3181818181818182,M_7a89e38eab49707f,CN1CCN2c3ncccc3Cc3ccccc3C2C1,0,0,True,,True,"[0.3,0.5)"
M_e0acda5bc06510f0,test,0.4307692307692308,M_d7a50fc5c118718c,O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1,0,0,True,,True,"[0.3,0.5)"
M_d04738462de3508f,test,0.2727272727272727,M_c402a4f69a26a14c,NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1,0,0,True,,True,"[0,0.3)"
M_198bc5cb20bf819e,test,0.3333333333333333,M_255d2a14dd831fe2,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,1,0,True,,True,"[0.3,0.5)"
M_e1a3c7eb049564cb,test,0.25396825396825395,M_46cbad95a3455647,Cn1cc([S+](C)[O-])c(=O)c2ccc(F)cc21,0,0,True,,True,"[0,0.3)"
M_75c57875f8735376,test,0.4230769230769231,M_2eb8f970c92a8ee2,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,1,0,True,,True,"[0.3,0.5)"
M_b1628cb06f2523e8,test,0.29411764705882354,M_d5ff2591f8295a49,C1CCC(SSC2CCCCC2)CC1,0,0,True,,True,"[0,0.3)"
M_2f9baa4440191dfd,test,0.3181818181818182,M_40e22faac5b548be,S=C(SSC(=S)N1CCCCC1)N1CCCCC1,0,0,True,,True,"[0.3,0.5)"
M_12626764a895b3c1,test,0.3333333333333333,M_61c2c8446b5dd53b,Nc1nc2cc(Cl)ccc2o1,0,0,True,,True,"[0.3,0.5)"
M_4641bbc6ec505900,test,0.3770491803278688,M_8d5bc7f296df85bc,COc1ccc(C(=O)N2CCN(CC(=O)N3CCOCC3)CC2)cc1,0,0,True,,True,"[0.3,0.5)"
M_ca88cdee40de9c9e,test,0.30701754385964913,M_96c1854d54dbbd02,CC(C)CC1NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC(=O)C(CC(C)C)NC(=O)C(CCCN)NC(=O)C(C(C)C)NC(=O)C2CCCN2C(=O)C(Cc2ccccc2)NC1=O,1,0,False,molecular_weight;TPSA;heavy_atoms,False,"[0.3,0.5)"
M_9ef90e4c7ec1c48b,test,0.42857142857142855,M_f0009f7e8aa583aa,CCc1cc(OC)c(CC(C)N)cc1OC,0,0,True,,True,"[0.3,0.5)"
M_a97fdf16c3091fdd,test,0.36,M_96a783c498f76b2d,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,0,True,,True,"[0.3,0.5)"
M_ff773757c5300dcd,test,0.4864864864864865,M_696c45379e068e20,CCNC(C)Cc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_ca7bc3529cfaf9ce,test,0.45714285714285713,M_380e74a444818b80,CNC(C)Cc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_a514cf9bf89f1465,test,0.22580645161290322,M_c03c07f0bc7035e5,Nc1nc(=O)n(C2CSC(CO)O2)cc1F,0,0,True,,False,"[0,0.3)"
M_c4bfb1695aca1e08,test,0.45652173913043476,M_fb1c4fb3fbbd98a3,O=C(NNCS(=O)(=O)O)c1ccncc1,0,0,True,,True,"[0.3,0.5)"
M_be626b1ab104d2eb,test,0.2857142857142857,M_d5ff2591f8295a49,C1CCC(SSC2CCCCC2)CC1,0,0,True,,True,"[0,0.3)"
M_6343fe546feb83ed,test,0.5882352941176471,M_77d8a2691cabdc2e,COC(=O)c1cccnc1,0,6,True,,True,"[0.5,0.7)"
M_83aadb3f462d0980,test,0.4864864864864865,M_0f5342c7f10f8774,CC(C=O)Cc1ccc(C(C)C)cc1,0,0,True,,True,"[0.3,0.5)"
M_f5f4ff27805e4369,test,0.21739130434782608,M_7a60201c12a9f84e,CC1OCCC1=O,0,0,True,,False,"[0,0.3)"
M_18bb8281230163bf,test,0.4411764705882353,M_a2ae9b9177ddd101,Cc1cc(C)nc(Nc2ccccc2)n1,0,0,True,,True,"[0.3,0.5)"
M_96ca4035af4e678e,test,0.6451612903225806,M_6c1443c8d080bfb7,CCOc1ccc(NC(C)=O)cc1,0,5,True,,True,"[0.5,0.7)"
M_2394eda79e1dce55,test,0.352112676056338,M_69f8184e6fc2c04e,CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,0,0,True,,True,"[0.3,0.5)"
M_0e14f1ff30521fe2,test,0.2,M_2ef9fea57fa29c5e,CC1(C)C(O)C(C)(C)C1O,0,0,True,,False,"[0,0.3)"
M_1b2804c70d5fe64f,test,0.25,M_1a4410ff6e18960b,CCCCCCCCCCCSCC(=O)O,0,0,True,,False,"[0,0.3)"
M_be9febb6b576234f,test,0.2602739726027397,M_21680b527e35f1d2,CCCCCCC(O)CCCCCCCCCCC(=O)OC,0,0,False,rotatable_bonds,False,"[0,0.3)"
M_7af7a992bcfe916e,test,0.20689655172413793,M_8499c70302e71646,C=CCCC,0,0,True,,False,"[0,0.3)"
M_828104b67bac32fe,test,0.4666666666666667,M_69f8184e6fc2c04e,CC(C)C(N)C(=O)OCCOCn1cnc2c(=O)[nH]c(N)nc21,0,0,True,,True,"[0.3,0.5)"
M_0c970bb89d6a60e5,test,0.559322033898305,M_3e4b0c38c64a169f,Cc1ccccc1CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O,0,3,True,,True,"[0.5,0.7)"
M_f5f1eb0a0cefd9fa,test,0.3333333333333333,M_59af27c13c5197d5,CN(C)c1nc(N(C)C)nc(N(C)C)n1,0,0,True,,True,"[0.3,0.5)"
M_ef839de18b965159,test,0.20224719101123595,M_563aa85b971810b9,O=C1CC2OCC=C3CN4CCC56c7ccccc7N1C5C2C3CC46,0,0,False,ring_count,False,"[0,0.3)"
M_171cc05affd407e2,test,0.28888888888888886,M_5d8b2cb75ab35973,CCN1CCOCC1,0,0,True,,True,"[0,0.3)"
M_ebc78f0795c71ec3,test,0.41304347826086957,M_72b93948cad72955,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1,0,True,,True,"[0.3,0.5)"
M_4fed4e2b5ccd5c41,test,0.5517241379310345,M_08a34c7c1a294387,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,0,1,True,,True,"[0.5,0.7)"
M_2af22d07c5286861,test,0.5862068965517241,M_ba32f470de57593d,COC(=O)c1ccccc1O,0,5,True,,True,"[0.5,0.7)"
M_b6533a219393f112,test,0.6363636363636364,M_3f1e715b3ea39c57,O=P(O)(O)Oc1ccccc1,0,2,True,,True,"[0.5,0.7)"
M_f1fd61598411d4ea,test,0.4838709677419355,M_0444b630e6282650,CCCCCCCCC1CCC(=O)O1,0,0,True,,True,"[0.3,0.5)"
M_4e66e0087b6f9522,test,0.52,M_f474cbe1a9e81ab1,Oc1oc(O)c2c1C1C=CC2C1,0,1,True,,True,"[0.5,0.7)"
M_25ef9bca067efdf8,test,0.9090909090909091,M_208c48ab7148e1f9,O=C1CCCCCCCCCCC1,0,2,True,,True,"[0.7,1]"
M_dd8d6c92c954c70a,test,0.5151515151515151,M_d5faafe22a9b19ee,COC(=O)Cc1ccccc1,0,1,True,,True,"[0.5,0.7)"
M_eea01f44a6dfd851,test,0.24242424242424243,M_ebb242f5752a92e5,Nc1nc(-c2ccccc2)c(Br)c(=O)[nH]1,0,0,True,,False,"[0,0.3)"
M_3b503cdb54d9d79d,test,0.42857142857142855,M_4f99c4760b6b61b7,O=C1c2ccccc2C(=O)N1SC1CCCCC1,1,0,True,,True,"[0.3,0.5)"
M_fa2201ce778dd4c9,test,0.5316455696202531,M_c70f3a54c817e900,CC(=O)OCC(=O)C1(O)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,0,2,True,,True,"[0.5,0.7)"
M_4f0d4dc396d89e2a,test,0.41304347826086957,M_41081d81cab4ae2e,CCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,1,0,True,,True,"[0.3,0.5)"
M_fef6949a29879647,test,0.3050847457627119,M_96a783c498f76b2d,c1cnc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1,0,0,True,,True,"[0.3,0.5)"
M_daa04a326d407f10,test,1.0,M_d15476494a0d85af,C1CCCNCCC1,0,2,True,,True,"[0.7,1]"
M_165ff3171701892a,test,0.3125,M_f85beaa7d4cd4cbd,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0,0,True,,True,"[0.3,0.5)"
M_97b6c48f2869cc24,test,0.5714285714285714,M_61b1d7a5005fd192,Nc1ccc(N)cc1,1,1,True,,True,"[0.5,0.7)"
M_9616dceee5373672,test,0.45161290322580644,M_e2cc0d80da7b86d3,O=[N+]([O-])c1cccc([N+](=O)[O-])c1,0,0,True,,True,"[0.3,0.5)"
M_f28cfb56cbf2376c,test,0.5,M_27dacb226b18e24b,c1ccc(-c2ccccc2)cc1,0,1,True,,True,"[0.5,0.7)"
M_ae6114fb4b69a4db,test,0.6862745098039216,M_52e0226cb241cc6d,O=c1[nH]c(O)cn1N=Cc1ccc(-c2ccc([N+](=O)[O-])cc2)o1,1,1,True,,True,"[0.5,0.7)"
M_e3f1cc27055df37e,test,0.4074074074074074,M_b91fe9e9e58e7001,NC(=O)CCCCC(N)=O,0,0,True,,True,"[0.3,0.5)"
M_fd20d1375a3676ce,test,0.44642857142857145,M_97df6318d37dbefe,Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_ffa807475444f0d7,test,0.36065573770491804,M_255d2a14dd831fe2,CC1(C)CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1,1,0,True,,True,"[0.3,0.5)"
M_8fd114637cd28cac,test,0.42,M_7ab98b21d7768767,CCC(C(=O)OCCN(CC)CC)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_fe9953861bd4250f,test,0.46875,M_8a1561fbc50cfbcb,O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12,1,0,True,,True,"[0.3,0.5)"
M_6f51cd1f88a056f6,test,0.21052631578947367,M_98be3a855f8beac0,CC1CN(c2ccccc2)NC1=O,0,0,True,,False,"[0,0.3)"
M_0aa5e0d40e0e5847,test,0.1782178217821782,M_5805eebd5f484d8b,CC(=CC(=O)OCCCCCCCCC(=O)O)CC1OCC(CC2OC2C(C)C(C)O)C(O)C1O,0,0,True,,False,"[0,0.3)"
M_aba07cebf5a3ac67,test,0.32432432432432434,M_1f3a1eb859a669ca,NC(=O)Nc1ccc(Cl)cc1,0,0,True,,True,"[0.3,0.5)"
M_af4bad4640428512,test,0.23529411764705882,M_c9e0abcf015674d6,CCOc1ccccc1OCC,0,0,True,,False,"[0,0.3)"
M_36c5701f15b74992,test,0.6458333333333334,M_3b2e3b3623e3609f,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0,2,True,,True,"[0.5,0.7)"
M_8f082f453671e413,test,0.2,M_622b510664ec34a5,CC1C2CC(CC2C2CCCC(O)C2)C1(C)C,1,0,True,,False,"[0,0.3)"
M_de524d3432b37a39,test,0.325,M_0444b630e6282650,CCCCCCCCC1CCC(=O)O1,0,0,True,,True,"[0.3,0.5)"
M_d659260a56b713ce,test,0.71875,M_dbbf1a3baa70a697,COc1ccc(CCC(C)=O)cc1,0,3,True,,True,"[0.7,1]"
M_d75bac1024d88c90,test,0.6181818181818182,M_1ff0292735304578,CC(C)(C)NCC(O)COc1cccc2c1CCCC2=O,0,2,True,,True,"[0.5,0.7)"
M_604222919e639010,test,0.3125,M_3cd60f2c4734bcf7,Cc1cc(C)cc([N+](=O)[O-])c1,0,0,True,,True,"[0.3,0.5)"
M_26a5efe82d9377b2,test,0.4716981132075472,M_97df6318d37dbefe,Nc1ncn(C2CC(O)C(CO)O2)c(=O)n1,0,0,True,,True,"[0.3,0.5)"
M_3d489acbc0acf6e2,test,0.4032258064516129,M_d4ace981e20e6b9d,CCOC(=O)c1ccc(OC(=O)CCCCCN=C(N)N)cc1,0,0,True,,True,"[0.3,0.5)"
M_85fe8ad0b21fc17b,test,0.36363636363636365,M_9d4f58ccf3f7958a,CCCc1nc(C(C)(C)O)c(C(=O)OCc2oc(=O)oc2C)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,0,0,True,,True,"[0.3,0.5)"
M_ea5640862740f8cf,test,0.5405405405405406,M_f1ff0caf80e9fab4,CC(C)(C)c1ccc(OCC2CO2)cc1,0,1,True,,True,"[0.5,0.7)"
M_53c3af7e6a3e6e8e,test,0.6785714285714286,M_d65c238e82da16af,CC(=O)c1ccc2ccc3ccccc3c2c1,1,3,True,,True,"[0.5,0.7)"
M_e09df78773d47ba5,test,0.5882352941176471,M_bf60968d3a093c21,CC(C)c1ccc(C(C)C)cc1,0,2,True,,True,"[0.5,0.7)"
M_7f2ea77efd3ee6b1,test,0.35294117647058826,M_99ebf5718e52240d,O=c1[nH]cnc2ccccc12,0,0,True,,True,"[0.3,0.5)"
M_53ea7fa12e9c3724,test,0.5272727272727272,M_b23bd310654343a9,CC1(C)C(C=C(Cl)Cl)C1C(=O)OCc1cccc(Oc2ccccc2)c1,0,1,True,,True,"[0.5,0.7)"
M_209775b5ce424948,test,0.3488372093023256,M_41b9f5830a4a7dad,CC(=O)Nc1ccc(C=NNC(N)=S)cc1,0,0,True,,True,"[0.3,0.5)"
M_3da60ba780d7b1a3,test,0.2727272727272727,M_21a5e7cbdf82178c,CN1CCOCC1,0,0,True,,True,"[0,0.3)"
M_edbc73372d2cd7f9,test,0.5357142857142857,M_4522579d8485e815,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,1,True,,True,"[0.5,0.7)"
M_f0eb85ab90ea74ca,test,0.5263157894736842,M_4df6d51c6e2e9507,O=CN1CCOCC1,0,1,True,,True,"[0.5,0.7)"
M_d17ae2b6d371ee0a,test,0.2602739726027397,M_c3e363d55fc00e2b,O=C(NC(=O)c1c(F)cccc1F)Nc1ccc(Cl)cc1,0,0,False,cLogP,False,"[0,0.3)"
M_dc8165373cb94496,test,0.3148148148148148,M_eb20aa3b1b5980c5,Cc1oc(C)c(C(=O)Nc2ccccc2)c1C,1,0,True,,True,"[0.3,0.5)"
M_b5a755ff9eabbc69,test,0.6,M_a72b0a0a001bc95a,CC12CCC3C(CCC4=CC(=O)C=CC43C)C1CCC(=O)O2,0,1,True,,True,"[0.5,0.7)"
M_78d4812342a7f885,test,0.3333333333333333,M_61a8fa213974c15c,O=C(O)C1C2CCC(O2)C1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_8c2e3ed84f9272bb,test,0.3333333333333333,M_d15476494a0d85af,C1CCCNCCC1,0,0,False,molecular_weight,False,"[0.3,0.5)"
M_67203b0018d396a2,test,0.6375,M_54262ebed4427d2f,COC(=O)C1=C(C)N=C(C)C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1,1,2,True,,True,"[0.5,0.7)"
M_cc9fa9ac8bfbf8e1,test,0.3924050632911392,M_d9bccb3adef0c34e,Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1,0,0,True,,True,"[0.3,0.5)"
M_6fa65d7c25e5a8a0,test,0.36585365853658536,M_cf3a3e568e35c3f6,CNC(=O)CSP(=S)(OC)OC,0,0,True,,True,"[0.3,0.5)"
M_fe103d0e228ee718,test,0.2857142857142857,M_7f324ea35e687312,COC(=O)c1ccc(C(=O)O)cc1,0,0,False,ring_count,False,"[0,0.3)"
M_f835cb3574352803,test,0.23880597014925373,M_474405248012a0ce,CC(C)C(O)(c1ccc(OC(F)(F)F)cc1)c1cncnc1,0,0,True,,False,"[0,0.3)"
M_18b1a4c2e55c3012,test,0.2153846153846154,M_0df7b41dbe381803,[O-][n+]1cccc(CO)c1,0,0,True,,False,"[0,0.3)"
M_5c2d4306fe1e3da2,test,0.2222222222222222,M_75c7a4b0b41e4390,c1ccncc1,0,0,False,molecular_weight,False,"[0,0.3)"
M_2cc00a666d40a304,test,0.4594594594594595,M_0395cc5436faeb38,NC(=O)N1c2ccccc2CC(=O)c2ccccc21,0,0,True,,True,"[0.3,0.5)"
M_d92cd1c8285e32b7,test,0.6190476190476191,M_ad20bdc18825f5e0,Cc1cccc(C)c1NC(=O)CN1CCCCCC1,0,1,True,,True,"[0.5,0.7)"
M_b2a989a03b5c3751,test,0.5263157894736842,M_880b565cf2c08f8a,c1ccc2c(c1)ccc1ccccc12,0,1,True,,True,"[0.5,0.7)"
M_62f67169d942b64a,test,0.8421052631578947,M_71b7b84717404168,Nc1ccc2cc3ccccc3cc2c1,1,2,True,,True,"[0.7,1]"
M_6f2631351ee8e604,test,0.4888888888888889,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,0,True,,True,"[0.3,0.5)"
M_7ae642f9310a8d9e,test,0.6491228070175439,M_d9041972c1d141de,CCn1cc(C(=O)O)c(=O)c2cnc(N3CCNCC3)nc21,0,1,True,,True,"[0.5,0.7)"
M_2b1475fd47934097,test,0.42424242424242425,M_611ddb8674da0674,CC(CO)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_a748bde1fc39a376,test,0.25,M_66f65dfddb72d676,CN(C)Cc1ccccc1O,0,0,True,,False,"[0,0.3)"
M_d61f6e0809e79472,test,0.42857142857142855,M_19cbaa5f5509cb22,CC(C)N1C(=O)c2ccccc2NS1(=O)=O,1,0,True,,True,"[0.3,0.5)"
M_ff0ff87b01d5e6ad,test,0.2962962962962963,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,0,True,,True,"[0,0.3)"
M_a27c2efb7f19d1ba,test,0.3448275862068966,M_e008fd7a03ff240f,CCC1(C)CC(=O)NC(=O)C1,0,0,True,,True,"[0.3,0.5)"
M_92b349928b9f40fc,test,0.39285714285714285,M_5464dd1c03231261,O=c1c2ccccc2oc2ccccc12,0,0,True,,True,"[0.3,0.5)"
M_043b13330b05128e,test,0.45714285714285713,M_641f567b19ba2b21,CC(=O)C=Cc1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_071faf6498d43d64,test,0.4482758620689655,M_98fb69fe02daaafc,Cc1ccc(C=O)cc1C,0,0,True,,True,"[0.3,0.5)"
M_90bee4d5278927d1,test,0.4864864864864865,M_fd8154c932c72799,COc1ccc(COC(C)=O)cc1,0,0,True,,True,"[0.3,0.5)"
M_67dd06261252d785,test,0.28205128205128205,M_6f266b2c3f7d35c0,Nc1ncc([N+](=O)[O-])s1,1,0,True,,True,"[0,0.3)"
M_0095811986edbc17,test,0.2692307692307692,M_5de504aeb753baee,CN=C(C[N+](=O)[O-])NCCSCc1csc(CN(C)C)n1,0,0,True,,True,"[0,0.3)"
M_c24a78274cfc6cc4,test,0.3188405797101449,M_4b3b7293be6611de,O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O,1,0,False,TPSA;HBD;HBA,False,"[0.3,0.5)"
M_21454a3efb52eb34,test,1.0,M_f85beaa7d4cd4cbd,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0,1,True,,True,"[0.7,1]"
M_56e93df2e7e75a83,test,0.5294117647058824,M_51f6249f44c20ae8,Cc1cc(Cl)ccc1N=CN(C)C,0,1,True,,True,"[0.5,0.7)"
M_12bc0626435b73cf,test,0.5,M_dd366f2795eefed3,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,1,1,True,,True,"[0.5,0.7)"
M_cdd53d5a6a464fa4,test,0.44776119402985076,M_afc852b79ea7b8bc,CC(=O)C1CCC2C3CC(C)=C4CC(=O)CCC4(C)C3C(O)CC12C,0,0,True,,True,"[0.3,0.5)"
M_16fe773e9847c438,test,0.37142857142857144,M_418f52dc10663d37,COc1ccccc1OC,0,0,True,,True,"[0.3,0.5)"
M_5547d0872d28a0a1,test,0.5957446808510638,M_1230b9c8b252f8e9,C[N+]12CCC(CC1)C(OC(=O)C(O)(c1ccccc1)c1ccccc1)C2,0,1,True,,True,"[0.5,0.7)"
M_565bb503b3acd8a9,test,0.5384615384615384,M_cfad5bc1fc79be06,Nc1nc(N)nc(N)n1,0,1,True,,True,"[0.5,0.7)"
M_3078e885445b0b44,test,0.484375,M_b947747a5609bcfe,CC(C)CCCC(C)C1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C,0,0,True,,True,"[0.3,0.5)"
M_af8adebdd3a08b41,test,0.4883720930232558,M_571fdc0d7006de83,COc1ccc(C)cc1[N+](=O)[O-],0,0,True,,True,"[0.3,0.5)"
M_2f708a4f4e1f7866,test,0.35,M_7c44380bd8be8703,Cc1cc(=O)n(-c2cccc(S(=O)(=O)O)c2)[nH]1,0,0,True,,True,"[0.3,0.5)"
M_0ea0f34a56e6c6d3,test,0.7484662576687117,M_36a5ea63b4434e0e,Cc1c(N)nc(C(CC(N)=O)NCC(N)C(N)=O)nc1C(=O)NC(C(=O)NC(C)C(O)C(C)C(=O)NC(C(=O)NCCc1nc(-c2nc(C(=O)NCCCNC(C)c3ccccc3)cs2)cs1)C(C)O)C(OC1OC(CO)C(O)C(O)C1OC1OC(CO)C(O)C(OC(N)=O)C1O)c1c[nH]cn1,0,1,False,molecular_weight;cLogP;TPSA;HBD;HBA;rotatable_bonds;heavy_atoms,False,"[0.7,1]"
M_65534d407976f4dc,test,0.2542372881355932,M_07cbbcd1a6af6a8d,CCC1(O)CC(OC2CC(N(C)C)C(OC3CC(O)C(OC4CCC(=O)C(C)O4)C(C)O3)C(C)O2)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)C1C(=O)OC,1,0,True,,True,"[0,0.3)"
M_33083127c1f38268,test,0.45454545454545453,M_6a4523c26b4e6510,c1ccc2c(c1)CCCC2,0,0,True,,True,"[0.3,0.5)"
M_f8df6252db84f787,test,0.375,M_4c5fdc6c3711c8f6,CCCCCCCCCCCCCC(=O)OC,0,0,True,,True,"[0.3,0.5)"
M_3eef38a1923366ef,test,0.46,M_60dc7695d54117a4,CCOC(=O)c1ccc(OCCN2CC(O)C(O)C(O)C2CO)cc1,0,0,True,,True,"[0.3,0.5)"
M_2e9e6fdfd535870b,test,0.26506024096385544,M_d30dbd3a7550cb18,COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12,0,0,True,,True,"[0,0.3)"
M_debd7abf26c40eab,test,0.6,M_2c72ff7c0cd6f670,c1ccc(SSc2ccccc2)cc1,0,1,True,,True,"[0.5,0.7)"
M_c4f798acef36b19a,test,0.20833333333333334,M_1e1caaf18ed55dbf,CC1OC(=O)C(C)OC1=O,0,0,True,,False,"[0,0.3)"
M_3a5dfbc3a4eab0e2,test,0.28,M_4d7579b1924ddda9,CC(CN(C)C)C(C)(O)Cc1ccc(Cl)cc1,0,0,True,,True,"[0,0.3)"
M_3a6db25d503b2114,test,0.3783783783783784,M_f38a5fec3421bf57,CCC(COC(=O)CCS)(COC(=O)CCS)COC(=O)CCS,0,0,True,,True,"[0.3,0.5)"
M_f5d41f153e3e2395,test,0.2727272727272727,M_3b229494d40048df,O=C(O)C1C(C(=O)O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)Cl,0,0,True,,True,"[0,0.3)"
M_6c433ed83e039e48,test,0.38461538461538464,M_2eb8f970c92a8ee2,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,1,0,True,,True,"[0.3,0.5)"
M_9eeb33ff8973aba6,test,0.3235294117647059,M_b28705748bb84366,CCCCCCCCCCCCCC[n+]1ccccc1,1,0,True,,True,"[0.3,0.5)"
M_84db1abb31c8f394,test,0.3404255319148936,M_4ca30cdc35eb80df,CC(C)(Oc1ccc(Cl)cc1)C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_6e97acc30a6c0e52,test,0.4827586206896552,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,0,True,,True,"[0.3,0.5)"
M_d9fdab810753d757,test,0.25862068965517243,M_8f72fce1b673a21c,O=C(NCC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F,0,0,True,,True,"[0,0.3)"
M_8c001a96b959321e,test,0.29333333333333333,M_d165901222e7c8c9,COC1C(OC(C)=O)CC(=O)OC(C)CC=CC=CC(O)C(C)CC(CC=O)C1OC1OC(C)C(OC2CC(C)(O)C(OC(=O)CC(C)C)C(C)O2)C(N(C)C)C1O,0,0,False,molecular_weight;TPSA;HBD;HBA;ring_count;heavy_atoms,False,"[0,0.3)"
M_0504a157d5dd07ee,test,0.2,M_1a88eba8c24ef854,CC1(C)CCCC2(C)C1CCC1(C)OCCC12,1,0,True,,False,"[0,0.3)"
M_363803e169c8d621,test,0.4444444444444444,M_10256aa25d0d767c,CCN(CC)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_c80b42becb0dcc28,test,0.5555555555555556,M_4522579d8485e815,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,1,True,,True,"[0.5,0.7)"
M_53b4a7a395eddc6d,test,0.5,M_dd366f2795eefed3,O=C(CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1)c1ccc(F)cc1,1,1,True,,True,"[0.5,0.7)"
M_b24e031ecf2cbd97,test,0.3235294117647059,M_4ffef1424e5d54ab,O=C(O)CCCCC(=O)O,0,0,True,,True,"[0.3,0.5)"
M_4324e925570ad7d1,test,0.56,M_7af636d52dc38439,COC(=O)c1ccccc1,0,4,True,,True,"[0.5,0.7)"
M_0c1e063f4db07238,test,0.4647887323943662,M_a179c3018aff81a8,CCN(CC)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1,0,0,True,,True,"[0.3,0.5)"
M_250c05e9e8385a8e,test,0.43333333333333335,M_207f309c76a821d3,CC(=O)C1CCOC1=O,0,0,True,,True,"[0.3,0.5)"
M_a328bdd5ee01ae91,test,0.4186046511627907,M_056d9255e47622c1,COc1ccccc1OCC(O)CO,0,0,True,,True,"[0.3,0.5)"
M_779343e49ed5e0e9,test,0.4722222222222222,M_d1dc6708cf489d13,O=C(Nc1ccccc1SSc1ccccc1NC(=O)c1ccccc1)c1ccccc1,1,0,True,,True,"[0.3,0.5)"
M_8a8babb228839613,test,0.6875,M_411727fab1a1f4fc,ICCc1ccccc1,0,16,True,,True,"[0.5,0.7)"
M_5825351811f8e52e,test,0.375,M_6a9315c6a87d831f,Cc1cccc2cccnc12,0,0,True,,True,"[0.3,0.5)"
M_cd43e60b007952d6,test,0.2972972972972973,M_6135d2db8c68c182,C=CCn1c(O)c(CC(C)C)[nH]c1=S,0,0,True,,True,"[0,0.3)"
M_e11eec1df93433f0,test,0.25,M_21a5e7cbdf82178c,CN1CCOCC1,0,0,True,,False,"[0,0.3)"
M_dbea805364da93a2,test,0.23636363636363636,M_373fa2afecd0d979,O=C(O)CCNC(=O)c1ccccc1,0,0,True,,False,"[0,0.3)"
M_bd20844e41e09ea3,test,0.3424657534246575,M_44c012eb540ae3dc,CC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3CCC21C,0,0,True,,True,"[0.3,0.5)"
M_87cb800ac3b21fb2,test,0.42857142857142855,M_f47f7740868eb234,CCC(C)C(C(=O)OCC[N+](C)(CC)CC)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_24906252cfc402ef,test,0.373134328358209,M_08a34c7c1a294387,COC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc1nc(C)cc(C)n1,0,0,True,,True,"[0.3,0.5)"
M_1c9dbf03535fc089,test,0.1836734693877551,M_957dad63d0551c91,C1CCN2CC3CC(CN4CCCCC34)C2C1,0,0,True,,False,"[0,0.3)"
M_8bc2ba11aa56de2a,test,0.21951219512195122,M_349682f56c5ffcef,C=C1CCC=C(C)CCC2C1CC2(C)C,0,0,True,,False,"[0,0.3)"
M_dae2ac91e4d331d4,test,0.4691358024691358,M_c70f3a54c817e900,CC(=O)OCC(=O)C1(O)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,0,0,True,,True,"[0.3,0.5)"
M_27c66814660a96a3,test,0.23880597014925373,M_98c90c7e65fad889,CCCCC1CCC(=O)O1,0,0,True,,False,"[0,0.3)"
M_69923c7ef7926132,test,0.47058823529411764,M_4386a35d0c4c0259,Nc1cc(S(=O)(=O)O)ccc1O,0,0,True,,True,"[0.3,0.5)"
M_0ad67759b1800078,test,0.5,M_93ef6da52be26bc0,Cc1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1,1,2,True,,True,"[0.5,0.7)"
M_b97dcc3526d02268,test,0.5675675675675675,M_a7cc6e9ec41653f1,NC(Cc1cc(I)c(O)c(I)c1)C(=O)O,0,1,True,,True,"[0.5,0.7)"
M_1a6a6ceb772d9cc2,test,0.41379310344827586,M_229d25d81a710faa,OCc1ccccc1O,0,0,True,,True,"[0.3,0.5)"
M_846b21625c517d10,test,0.18421052631578946,M_cd48717d1210bed4,C1CCC2=NCCCN2CC1,0,0,True,,False,"[0,0.3)"
M_2586129b88c76a83,test,0.5666666666666667,M_748fe0e541dee128,Cc1ccccc1C(=O)O,0,3,True,,True,"[0.5,0.7)"
M_191f8a9389a845d0,test,0.38271604938271603,M_b8c2463d6327ac18,NC(C(=O)NC1C(=O)N2C(C(=O)O)=C(Cl)CSC12)c1ccccc1,0,0,True,,True,"[0.3,0.5)"
M_a4775cc072c669d7,test,0.29545454545454547,M_1d104346aaf14726,COC(=O)c1cc(Cl)cc(Cl)c1,0,0,True,,True,"[0,0.3)"
M_f03154b3120bf450,test,0.2542372881355932,M_c03c07f0bc7035e5,Nc1nc(=O)n(C2CSC(CO)O2)cc1F,0,0,True,,True,"[0,0.3)"
M_8c8e3d497c7a204a,test,0.3939393939393939,M_294c481ac180e7a7,COc1ccccc1N,0,0,True,,True,"[0.3,0.5)"
M_6b51d3cf968347d9,test,0.46808510638297873,M_60410873561b8887,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,1,0,True,,True,"[0.3,0.5)"
M_1ad8eb447a3db83c,test,0.4642857142857143,M_06fa7cef96696340,O=C(O)c1cc(O)c(O)c(O)c1,0,0,True,,True,"[0.3,0.5)"
M_cbf1d882151e954b,test,0.4603174603174603,M_dee097a2f3d7e55e,NS(=O)(=O)c1cc2c(cc1Cl)NC(Cc1ccccc1)NS2(=O)=O,0,0,True,,True,"[0.3,0.5)"
M_f9ec790de6d32179,test,0.3333333333333333,M_40f8d3ff8f5753a3,CCc1cccc(O)c1,0,0,True,,True,"[0.3,0.5)"
M_05c3665ea1a32749,test,0.25,M_5269648ef806c92a,Cc1cc(=O)n(-c2ccccc2)n1C,0,0,True,,False,"[0,0.3)"
M_3e0788f98b75042b,test,0.39344262295081966,M_9af4c2f13078f63b,CC1(C)SC2C(N)C(=O)N2C1C(=O)O,0,0,True,,True,"[0.3,0.5)"
M_f1d70d9736714e7c,test,0.6052631578947368,M_8b6a078c20df8c97,O=C1OC(c2ccc(O)cc2)(c2ccc(O)cc2)c2ccccc21,1,1,True,,True,"[0.5,0.7)"
M_808e1f6f4dda57ca,test,0.41304347826086957,M_7946dde165e4e57d,Cc1cccc(C)c1NC(=O)C(C)N,0,0,True,,True,"[0.3,0.5)"
M_b8368503752c18e4,test,0.6170212765957447,M_37930f5d2eb63359,Nc1ccn(C2CSC(CO)O2)c(=O)n1,0,1,True,,True,"[0.5,0.7)"
M_09712479d45ec57b,test,0.5416666666666666,M_e0f950bf506f4d17,O=C(OCCN1CCCCC1)C(O)(c1ccccc1)c1ccccc1,0,1,True,,True,"[0.5,0.7)"
M_7da0c6eec46ac4c4,test,0.5348837209302325,M_2cb8b0540d8b573e,CCCCCCCCOc1ccc(C(=O)O)cc1,1,3,True,,True,"[0.5,0.7)"
M_dfd3223c4c1bad14,test,0.5238095238095238,M_481b889eedc6d7ec,Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1,0,1,True,,True,"[0.5,0.7)"
M_d971a6ede8a2c9bc,test,0.5185185185185185,M_60410873561b8887,COc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1,1,1,True,,True,"[0.5,0.7)"
M_8a344cc7a6f9bc97,test,0.21875,M_c549ebe3eb6de863,CC1CCC2CC1C2(C)C,0,0,True,,False,"[0,0.3)"
M_2facf54b6c6c78ab,test,0.4146341463414634,M_ff4424fd1ab884d8,O=[N+]([O-])c1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1,0,0,True,,True,"[0.3,0.5)"
M_afc91475f63fafb5,test,0.65,M_44a28d359c25560b,O=[N+]([O-])c1ccccc1[N+](=O)[O-],1,10,True,,True,"[0.5,0.7)"
M_24553351e7dfb2a3,test,0.3409090909090909,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,0,True,,True,"[0.3,0.5)"
M_076f990333cad32c,test,0.5454545454545454,M_55e5b8a492256dcf,Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O,0,1,True,,True,"[0.5,0.7)"
M_dee9bd7aa80fd759,test,0.5,M_793286ade81890c8,Cc1ccncc1,0,2,True,,True,"[0.5,0.7)"
M_55a550b608c5667a,test,1.0,M_f85beaa7d4cd4cbd,C[Si]1(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O[Si](C)(C)O1,0,1,True,,True,"[0.7,1]"
M_500eae1098dd4b6a,test,0.25806451612903225,M_2eb8f970c92a8ee2,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,1,0,True,,True,"[0,0.3)"
M_cb372ad0cf51e063,test,0.35294117647058826,M_06d864567a441939,CC(C)Cn1cnc2c1c(=O)n(C)c(=O)n2C,0,0,True,,True,"[0.3,0.5)"
M_9b878331cc2dacb1,test,0.25,M_97477cdb2a856f7a,COC(=O)C(CN)c1c[nH]c2ccc(OC)cc12,0,0,True,,False,"[0,0.3)"
M_3349264ce7d3bc68,test,0.6956521739130435,M_10fa9f467d7eaad8,O=C(O)c1ccc(O)cc1O,0,1,True,,True,"[0.5,0.7)"
M_5f20e3f7f30b2212,test,0.4146341463414634,M_bd4cc5bbe947da1b,C=C(C)C(=O)OCCOC(=O)C(=C)C,0,0,True,,True,"[0.3,0.5)"
M_a4af23d3acb1f5b6,test,0.3176470588235294,M_ee9d8df8b5b71e5f,CC(=O)OC1(C(C)=O)CCC2C3CC=C4CC(=O)CCC4(C)C3(F)C(O)CC21C,0,0,True,,True,"[0.3,0.5)"
M_f60a4bed98ac2840,test,0.20987654320987653,M_da859f640a84a0de,O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1,0,0,True,,False,"[0,0.3)"
M_29f651c79180ff2e,test,0.32727272727272727,M_97ff7cd2bef19819,COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC,0,0,True,,True,"[0.3,0.5)"
M_bf66ddc38f568dbc,test,0.5507246376811594,M_a179c3018aff81a8,CCN(CC)C(=O)NC1CC2c3cccc4[nH]cc(c34)CC2N(C)C1,0,1,True,,True,"[0.5,0.7)"
M_4b4db6feeee61f40,test,0.5757575757575758,M_4522579d8485e815,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,1,True,,True,"[0.5,0.7)"
M_f110b2c7d42185ee,test,0.21428571428571427,M_06ad616fccceb47a,O=C=NCCCCCCN=C=O,0,0,True,,False,"[0,0.3)"
M_426f9e64b13d245a,test,0.5135135135135135,M_4522579d8485e815,c1ccc2sc(SSc3nc4ccccc4s3)nc2c1,0,1,True,,True,"[0.5,0.7)"
M_c0d36dfb5d1831d2,test,0.15789473684210525,M_d50f62accfe5d679,Oc1oc(O)c2c1CC=CC2,0,0,True,,False,"[0,0.3)"
M_3f20fc56036425bf,test,0.6153846153846154,M_86906443e4c67fff,CC1=C2CC(=O)C=CC2(C)C2C(O)CC3(C)C(CCC3(O)C(=O)CO)C2C1,0,2,True,,True,"[0.5,0.7)"
M_845a0023e255e4a6,test,0.26,M_349682f56c5ffcef,C=C1CCC=C(C)CCC2C1CC2(C)C,0,0,True,,True,"[0,0.3)"
M_7839e808b6175371,test,0.3333333333333333,M_44c012eb540ae3dc,CC(=O)C1(O)CCC2C3CC=C4CC(=O)CCC4(C)C3CCC21C,0,0,True,,True,"[0.3,0.5)"
M_8797c53c55355f6a,test,0.6326530612244898,M_3b2e3b3623e3609f,CN1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2,0,2,True,,True,"[0.5,0.7)"
M_ced10074b3a497ab,test,0.2692307692307692,M_c664efe74c39e098,Cc1cccnc1,0,0,True,,True,"[0,0.3)"
M_4088871384dfce98,test,0.4461538461538462,M_ae8311a9cd4736bd,CCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1,1,0,True,,True,"[0.3,0.5)"
M_282c9f9fcabeb9e6,test,0.5119047619047619,M_5fb14f01e77e0a77,CCC(=O)OC1(C(=O)CCl)C(C)CC2C3CC=C4CC(=O)C=CC4(C)C3(F)C(O)CC21C,1,1,True,,True,"[0.5,0.7)"
M_8a863ae4a310ca89,test,0.5490196078431373,M_4eb1ac69da1144ef,CCCN1CCCC2Cc3nc(N)ncc3CC21,0,1,True,,True,"[0.5,0.7)"
M_0798ddc19f890f85,test,0.36,M_8ed7bbd0b2b70e68,COc1ccc(C=CC(=O)O)cc1,0,0,True,,True,"[0.3,0.5)"
M_9b30f18134302691,test,0.3958333333333333,M_335f76e87c0c2874,CCNC(=O)C=Cc1cccc(Br)c1,0,0,True,,True,"[0.3,0.5)"
M_30758453d9b991b5,test,0.38095238095238093,M_30a1ece6ade3a1b9,CON(C)C(=O)Nc1ccc(Br)cc1,0,0,True,,True,"[0.3,0.5)"
M_56167e0002845839,test,0.4583333333333333,M_fb515519f2684933,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(O)CC,1,0,True,,True,"[0.3,0.5)"
M_dd13d7c4242dfdf1,test,0.44,M_f34a7af35f20b8c4,S=c1[nH]c2ccccc2s1,1,0,True,,True,"[0.3,0.5)"
M_bec32e66440b585f,test,0.5714285714285714,M_98babf13e4f7d7fa,c1ccc(CCCc2ccncc2)cc1,1,1,True,,True,"[0.5,0.7)"
M_858b5db7085e868c,test,0.3181818181818182,M_208c48ab7148e1f9,O=C1CCCCCCCCCCC1,0,0,True,,True,"[0.3,0.5)"
M_55b0153978789ab6,test,0.5,M_6fb4cbeebf372106,c1ccc2cc3ccccc3cc2c1,1,1,True,,True,"[0.5,0.7)"
M_717ce4bb1432d159,test,0.68,M_8a526f99e22451c6,O=C(O)c1cccc(O)c1,0,1,True,,True,"[0.5,0.7)"
M_c671727383a0e9fb,test,0.625,M_659f55e41ad58b23,O=C(O)c1ccccc1O,0,3,True,,True,"[0.5,0.7)"
M_cbd18bc607b47e8e,test,0.21052631578947367,M_af65266340c2de7b,CC12CCC(=O)CC1=CCC1C2CCC2(C)C(O)CCC12,0,0,True,,False,"[0,0.3)"
M_088616300a3b38a8,test,0.6896551724137931,M_7a39a9ff10ef1482,OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O,0,1,False,cLogP;HBD,False,"[0.5,0.7)"
M_d17aff6353eca678,test,0.24324324324324326,M_9021ef69faffdceb,CCCC(C)CO,0,0,True,,False,"[0,0.3)"
M_2e31aa0b5d09edf5,test,0.4166666666666667,M_6427e9989e2f2fe8,CCC1COC(=O)O1,0,0,True,,True,"[0.3,0.5)"
M_8a7f3be34cd7ec40,test,0.3333333333333333,M_266bf72b0715d848,C1CC(COCC2CO2)CCC1COCC1CO1,0,0,True,,True,"[0.3,0.5)"
M_09af6dfc27abdd6e,test,0.288135593220339,M_e071a409f1e35916,CC(C)NCC(O)c1ccc([N+](=O)[O-])cc1,0,0,True,,True,"[0,0.3)"
M_44e518d8ebe94b75,test,0.5070422535211268,M_b9919b9b106bf3d4,Cc1nc2sccn2c(=O)c1CCN1CCC(=C(c2ccc(F)cc2)c2ccc(F)cc2)CC1,0,1,True,,True,"[0.5,0.7)"
M_b3851df9d69a4b28,test,0.23333333333333334,M_b91fe9e9e58e7001,NC(=O)CCCCC(N)=O,0,0,True,,False,"[0,0.3)"
