compound_id,split,y,molecular_weight,cLogP,TPSA,HBD,HBA,rotatable_bonds,ring_count,heavy_atoms
M_1fec2e6032a7893a,test,0,258.32399999999996,1.3424,82.28,1.0,5.0,3.0,2.0,16.0
M_a50d3e78fd8a7747,calibration,0,204.22899999999998,1.5688999999999995,58.02,2.0,2.0,2.0,2.0,15.0
M_631e5552f145334c,train,0,276.42400000000004,3.7524400000000018,32.34,1.0,2.0,7.0,1.0,20.0
M_f533e08745bad20b,train,0,206.027,-0.9922000000000002,135.29000000000002,5.0,3.0,2.0,0.0,11.0
M_4b99793e26b884f3,train,0,290.444,4.817200000000005,36.92,0.0,4.0,7.0,0.0,20.0
M_66a637c9bf28ff0f,train,0,176.62400000000002,1.6141,34.14,0.0,2.0,1.0,1.0,10.0
M_fd047bcd77d5460f,train,0,621.9340000000001,4.625400000000002,66.76,2.0,3.0,4.0,2.0,21.0
M_bb7db521275b5424,test,0,354.1,-1.2181000000000002,104.55000000000001,3.0,5.0,2.0,2.0,17.0
M_53b33481e3f75206,train,0,144.21399999999997,1.8416000000000001,26.3,0.0,2.0,3.0,0.0,10.0
M_bd4cc5bbe947da1b,train,0,198.21799999999996,1.2249999999999999,52.6,0.0,4.0,5.0,0.0,14.0
M_730ef100e1b6268a,train,0,215.70799999999997,0.24750000000000005,9.72,0.0,3.0,2.0,4.0,14.0
M_83204d7da64e16fd,test,0,186.21,2.4669000000000008,37.3,1.0,1.0,2.0,2.0,14.0
M_ef722fb05fe93948,train,0,178.235,1.5636,33.2,0.0,2.0,3.0,1.0,13.0
M_a89b46159154069f,train,0,140.13799999999998,1.1063999999999998,49.69,2.0,3.0,1.0,1.0,10.0
M_3992a98dc75f49c3,train,0,253.279,1.8801999999999999,76.49000000000001,1.0,4.0,3.0,2.0,17.0
M_8e08b8e39fbc5abd,train,0,152.149,0.8046,57.53,2.0,2.0,2.0,1.0,11.0
M_ad92837b8413d7ff,train,0,56.064,-0.3881,20.23,1.0,1.0,0.0,0.0,4.0
M_059878f5d89a9c0d,train,0,118.17599999999999,0.5282,40.46,2.0,2.0,2.0,0.0,8.0
M_da0e6c4f46ea7903,train,0,129.24699999999999,2.1599000000000004,26.02,1.0,1.0,1.0,0.0,9.0
M_54af572f4ab14f31,train,0,100.16099999999999,1.6215,17.07,0.0,1.0,2.0,0.0,7.0
M_48022b29c1cd04f7,train,0,86.13399999999999,1.3755,17.07,0.0,1.0,2.0,0.0,6.0
M_02695ba9b892f5af,calibration,0,133.15399999999997,1.1451,54.699999999999996,2.0,2.0,0.0,2.0,10.0
M_cecc746ec1917270,train,1,266.33799999999997,4.6592,20.23,1.0,1.0,0.0,1.0,12.0
M_27dacb226b18e24b,train,0,154.21199999999996,3.353600000000001,0.0,0.0,0.0,1.0,2.0,12.0
M_6aeeac11c878a50b,train,0,188.33999999999995,2.0507,24.06,2.0,1.0,6.0,0.0,12.0
M_f7412146bf67764c,train,0,172.27199999999993,1.8858,41.13,2.0,1.0,6.0,0.0,12.0
M_11b792cdca835731,train,0,177.29099999999997,3.309800000000002,3.24,0.0,1.0,3.0,1.0,13.0
M_ed43a68816a398d0,train,0,120.19499999999996,2.5574200000000005,0.0,0.0,0.0,1.0,1.0,9.0
M_f764c4adb70b8b7f,train,0,438.6330000000002,9.3187,27.69,0.0,3.0,20.0,1.0,30.0
M_2acb84f2e4e46dd7,train,0,356.547,4.920300000000006,66.76,2.0,4.0,18.0,0.0,25.0
M_83de8cffa4e2f709,calibration,0,266.381,5.234800000000005,53.60000000000001,2.0,3.0,10.0,1.0,19.0
M_7a997c50f61daed9,test,1,502.9200000000002,7.395680000000005,71.35,1.0,5.0,8.0,3.0,35.0
M_3760c5e33c70bfa0,train,0,438.76700000000005,3.748700000000002,115.61000000000001,1.0,6.0,5.0,2.0,28.0
M_af16704bdc7aa3ac,train,0,246.33700000000005,4.144600000000003,9.23,0.0,3.0,5.0,1.0,14.0
M_314f1eccba951f43,train,0,128.215,2.1152,20.23,1.0,1.0,5.0,0.0,9.0
M_855496726c34bd81,calibration,1,263.296,3.641200000000002,52.32000000000001,1.0,3.0,2.0,3.0,20.0
M_aa531ec704ef17b4,test,0,324.4240000000001,3.1732000000000014,45.59,1.0,4.0,4.0,5.0,24.0
M_132d3833ff053994,train,0,114.14399999999999,0.9446,34.14,0.0,2.0,3.0,0.0,8.0
M_a0dd1fbc5a0a6ffd,train,0,123.15899999999999,0.40336,59.61,1.0,3.0,4.0,0.0,9.0
M_e8aa14cd8b5f8255,train,0,136.19400000000002,1.52982,20.23,1.0,1.0,2.0,1.0,10.0
M_39cf590a3634ac2a,calibration,0,136.19799999999998,1.7102799999999998,25.78,0.0,2.0,0.0,1.0,10.0
M_2d7ebca6bcdb89c6,calibration,0,140.226,2.1136,20.23,1.0,1.0,0.0,1.0,10.0
M_d590d5d5a601b35a,calibration,0,122.17099999999999,1.4018599999999999,25.78,0.0,2.0,0.0,1.0,9.0
M_0af4deef56f97e07,train,0,178.231,2.4994000000000005,26.3,0.0,2.0,3.0,1.0,13.0
M_2366461d4b7d229f,calibration,0,136.23799999999997,3.308900000000002,0.0,0.0,0.0,1.0,1.0,10.0
M_ce95524e5120b106,train,1,153.14100000000002,0.7592000000000001,95.18,2.0,4.0,1.0,1.0,11.0
M_afd77d783e9aba5a,train,0,218.362,3.0659000000000023,26.3,1.0,3.0,8.0,0.0,14.0
M_f38a5fec3421bf57,train,0,398.5680000000001,1.9720999999999997,78.9,3.0,9.0,13.0,0.0,24.0
M_0fb1d6b86e8de272,calibration,0,156.26899999999998,2.4395000000000007,20.23,1.0,1.0,1.0,1.0,11.0
M_78d3a31e126a3c92,train,0,266.25699999999995,-1.1933999999999994,80.28,0.0,5.0,2.0,3.0,19.0
M_d0e8d4e8c92f2ed9,test,0,246.19400000000002,-1.6851999999999996,104.55000000000001,3.0,5.0,1.0,2.0,17.0
M_f50474da123ecd19,test,0,155.197,0.4213,29.54,0.0,3.0,1.0,1.0,11.0
M_87722bfe2ccb0dec,train,0,181.147,1.60142,80.44,1.0,3.0,2.0,1.0,13.0
M_784ad5a983625d80,train,0,181.14699999999996,1.60142,80.44,1.0,3.0,2.0,1.0,13.0
M_a43563234ec9f96c,calibration,0,282.448,3.5158000000000023,26.3,0.0,2.0,6.0,2.0,20.0
M_2c52c344fd60bee3,train,0,116.20399999999998,1.9475000000000002,20.23,1.0,1.0,4.0,0.0,8.0
M_938a783c4e867ddf,train,0,121.13899999999995,0.7855000000000001,43.09,1.0,1.0,1.0,1.0,9.0
M_e7af94b40fa526af,calibration,0,278.221,-3.3294,160.42000000000002,6.0,7.0,5.0,1.0,19.0
M_33c85ac5b7c5eefc,test,0,333.13800000000003,-0.45710000000000006,104.55000000000001,3.0,5.0,3.0,2.0,19.0
M_f3defcbc31d4433b,train,0,266.34099999999995,0.45210000000000006,84.57999999999998,3.0,4.0,8.0,1.0,19.0
M_8874294b389fe5a8,train,0,401.5010000000001,4.224000000000004,35.580000000000005,1.0,2.0,7.0,3.0,29.0
M_c2384e9da973ff26,train,1,153.141,0.7592000000000001,95.17999999999999,2.0,4.0,1.0,1.0,11.0
M_996a545962502739,calibration,0,354.31100000000004,-0.6459000000000001,164.75,6.0,8.0,4.0,2.0,25.0
M_24ad0cbe0d2b7651,train,1,198.436,2.3350999999999997,32.86,1.0,1.0,0.0,1.0,10.0
M_5c8a54201c4bc7d4,train,0,96.12899999999999,1.3176,17.07,0.0,1.0,2.0,0.0,7.0
M_5e21df8293e67571,train,0,161.397,2.2458,12.03,1.0,1.0,2.0,0.0,9.0
M_05ea1eb84a7c2028,train,0,134.562,0.9543999999999999,26.3,0.0,2.0,3.0,0.0,8.0
M_9be51e2646887370,train,0,525.6420000000002,-0.653199999999996,172.45999999999998,3.0,12.0,10.0,4.0,34.0
M_367201e7959ca29f,test,0,334.28200000000004,2.603700000000001,103.67999999999999,3.0,4.0,4.0,2.0,24.0
M_1dd4664c4c3a0f16,train,0,383.5320000000002,4.452600000000004,38.769999999999996,0.0,4.0,10.0,3.0,28.0
M_2c945359903ab291,train,0,324.44900000000007,0.612,106.32999999999998,2.0,6.0,3.0,2.0,19.0
M_8616188a20806b08,test,0,383.5170000000001,0.08690000000000164,118.79999999999998,2.0,7.0,7.0,2.0,23.0
M_da3c95e3b65c72c3,calibration,0,339.4830000000001,3.361900000000002,59.22,1.0,3.0,8.0,2.0,25.0
M_88c39250da37c7cb,train,0,174.108,-0.44329999999999964,111.89999999999999,3.0,3.0,4.0,0.0,12.0
M_e2bf80405787525c,calibration,0,1045.7159999999988,22.611800000000017,52.6,0.0,4.0,40.0,2.0,76.0
M_0c0040d4ebd87ab6,test,0,154.25299999999996,2.791800000000001,17.07,0.0,1.0,0.0,1.0,11.0
M_5294a884892d202c,train,0,527.5740000000002,-0.7837999999999974,164.54999999999998,4.0,10.0,4.0,5.0,38.0
M_132f2cb30d194c0e,test,0,270.76300000000003,3.627200000000003,15.6,0.0,2.0,1.0,3.0,19.0
M_6f29a19c33efe45e,train,0,269.35200000000003,1.9118000000000002,49.74,1.0,3.0,5.0,3.0,20.0
M_1f6e17f209ee6aef,train,0,102.13299999999998,1.2612,37.3,1.0,1.0,3.0,0.0,7.0
M_4c5fdc6c3711c8f6,train,0,242.40299999999993,4.8605000000000045,26.3,0.0,2.0,12.0,0.0,17.0
M_05f84c0bbdfc0ce2,train,0,130.231,2.3376000000000006,20.23,1.0,1.0,5.0,0.0,9.0
M_f205082e7db34bae,train,0,164.27699999999996,1.2745,27.69,0.0,3.0,5.0,0.0,10.0
M_8674242e2096f144,calibration,0,166.26399999999995,3.102000000000002,17.07,0.0,1.0,2.0,1.0,12.0
M_1a0f38aa9bcb8cc0,train,0,146.238,-1.916999999999998,76.1,4.0,4.0,7.0,0.0,10.0
M_5909dec8e68d59b7,calibration,0,342.2260000000001,3.653400000000003,49.17,0.0,4.0,5.0,3.0,22.0
M_670cc18c70aed028,train,0,157.301,2.9564000000000012,12.03,1.0,1.0,8.0,0.0,11.0
M_43a652b0c3d383fe,train,0,90.122,0.013600000000000112,29.46,1.0,2.0,2.0,0.0,6.0
M_50b3a16a1a82b33f,calibration,1,200.262,3.943500000000001,9.23,0.0,2.0,0.0,3.0,14.0
M_9a7c15ad40f12eb3,test,0,57.096,-0.021899999999999975,21.94,1.0,1.0,0.0,1.0,4.0
M_e3a9041eb18e6d08,test,0,289.335,1.6333,91.65,2.0,4.0,4.0,2.0,21.0
M_1d20f4a4bfa7cb44,test,0,416.1350000000001,6.454800000000002,27.05,0.0,2.0,6.0,3.0,25.0
M_d0ba2611b6e2b5de,calibration,1,402.0640000000001,6.674800000000002,44.24,0.0,4.0,4.0,3.0,24.0
M_02a8dd3c9491e916,train,1,406.482,3.738000000000002,75.74000000000001,3.0,5.0,10.0,4.0,30.0
M_8f916a73cc33ddf0,train,0,114.959,1.3956,9.23,0.0,1.0,2.0,0.0,5.0
M_e21e211754b1aeb2,train,0,133.191,-0.6623999999999999,52.489999999999995,3.0,3.0,4.0,0.0,9.0
M_46f12e930a795b55,train,0,408.5790000000002,3.4487000000000023,97.99000000000001,4.0,4.0,4.0,4.0,29.0
M_36d39449f8663a97,test,0,341.4950000000001,4.264980000000004,61.09,1.0,3.0,1.0,4.0,25.0
M_85bdee943bc503f1,calibration,0,192.214,1.6895999999999998,38.83,0.0,3.0,3.0,2.0,14.0
M_ebfee24e355bbf30,train,0,134.134,1.0682,34.14,0.0,2.0,2.0,1.0,10.0
M_a9496f1543e11caf,train,0,294.45700000000005,4.217100000000003,63.60000000000001,1.0,3.0,11.0,0.0,19.0
M_8156b20c31aad004,train,0,202.24999999999997,2.2763999999999998,74.6,2.0,2.0,9.0,0.0,14.0
M_8fd5ae884616dce6,train,0,158.24099999999999,2.5199000000000007,26.3,0.0,2.0,6.0,0.0,11.0
M_28ecef7a946ddfe9,train,0,134.175,-0.2354,49.69,2.0,3.0,4.0,0.0,9.0
M_d73f38ac3ee399a0,calibration,0,282.29900000000004,2.548,64.35,1.0,3.0,5.0,3.0,21.0
M_c69dec033446b4d0,test,0,82.106,0.7181199999999999,28.68,1.0,1.0,0.0,1.0,6.0
M_6ff913ae05f6c81d,train,0,410.42300000000006,2.791200000000001,117.45000000000002,3.0,6.0,6.0,3.0,28.0
M_c8d5d91e6b89bf26,train,0,343.4350000000001,1.4353399999999998,91.16000000000001,1.0,8.0,3.0,3.0,25.0
M_ab34b42188631f07,test,0,483.67400000000026,5.371320000000006,89.62000000000002,2.0,6.0,7.0,3.0,34.0
M_d203510713340f57,test,0,284.31899999999996,1.7812199999999998,79.51,2.0,4.0,2.0,3.0,21.0
M_087b53a0a567ea22,test,0,442.4450000000002,1.8986,141.36,4.0,6.0,4.0,4.0,30.0
M_1cc8b5b1216ed764,test,0,813.9790000000002,3.620900000000008,184.18999999999997,0.0,16.0,9.0,4.0,57.0
M_8f7c4078dd4a71ee,train,0,120.22399999999999,0.9809999999999999,18.46,0.0,2.0,2.0,0.0,7.0
M_858b4a8a357db588,calibration,1,267.155,4.249200000000002,20.23,1.0,1.0,2.0,2.0,17.0
M_b4518f61796109bc,train,1,290.75,4.225800000000003,41.57000000000001,1.0,2.0,3.0,2.0,20.0
M_d29de9b2993364ed,train,0,136.14999999999998,1.5948,37.3,1.0,2.0,1.0,1.0,10.0
M_5cc1752eee86f9a8,train,0,239.485,3.273900000000001,37.3,1.0,1.0,2.0,1.0,13.0
M_c469def366502ecf,train,0,157.55599999999998,1.4332,50.19,1.0,2.0,1.0,1.0,10.0
M_344de3e2c0e391cb,train,0,156.269,3.3260000000000023,17.07,0.0,1.0,8.0,0.0,11.0
M_525c3e6cf97ebfc6,train,0,148.24900000000002,3.2925200000000014,0.0,0.0,0.0,0.0,1.0,11.0
M_d19090d43acaa699,train,0,173.83499999999998,1.7337,0.0,0.0,0.0,0.0,0.0,3.0
M_4262a2e02f37d7e9,train,0,162.019,2.5756000000000006,26.02,1.0,1.0,0.0,1.0,9.0
M_6528f4a52810e589,train,1,251.32599999999996,3.8954000000000035,63.370000000000005,1.0,3.0,1.0,1.0,18.0
M_5b0eb5248820b308,train,0,224.322,2.5564,63.60000000000001,1.0,3.0,9.0,0.0,14.0
M_25e1330adbe7e7d7,train,0,150.13299999999998,1.1973,54.370000000000005,1.0,2.0,2.0,1.0,11.0
M_56677d3718b623b2,train,0,127.014,2.2426000000000004,0.0,0.0,0.0,2.0,0.0,6.0
M_fb7798f75f8e7a9d,test,0,85.10600000000001,-0.10360000000000008,29.1,1.0,1.0,0.0,1.0,6.0
M_c72d8472ed2ea4a4,train,0,244.34199999999987,3.891560000000003,72.3,0.0,4.0,2.0,2.0,18.0
M_8314e5765635885d,train,0,170.164,0.44479999999999986,52.6,0.0,4.0,5.0,0.0,12.0
M_5f244278793e5b59,train,0,259.43799999999993,6.204400000000007,0.0,0.0,0.0,12.0,0.0,17.0
M_b8e892d12252db5f,train,0,185.14799999999994,2.7714800000000013,23.79,0.0,1.0,1.0,1.0,13.0
M_9be2b68187176cbb,train,0,187.036,2.457700000000001,9.23,0.0,1.0,1.0,1.0,9.0
M_82faf8d356b022b2,train,0,143.274,2.566300000000001,12.03,1.0,1.0,7.0,0.0,10.0
M_6efeaf3e8d41c303,train,0,235.30799999999996,2.620000000000001,38.33,1.0,3.0,2.0,2.0,16.0
M_82e01dd4368adb40,test,0,240.263,0.78162,67.67,0.0,4.0,1.0,1.0,17.0
M_715f52bb07c60f0b,train,1,316.98,3.773820000000001,33.120000000000005,1.0,2.0,0.0,2.0,14.0
M_3811f42d3c15ed32,train,1,286.23900000000003,2.2824000000000004,111.13000000000001,4.0,6.0,1.0,3.0,21.0
M_83377e909be9dfce,train,0,152.19299999999998,1.4462,29.46,1.0,2.0,3.0,1.0,11.0
M_dba89c2f6ce6de6a,train,0,261.08899999999994,1.884,41.57,1.0,2.0,5.0,1.0,14.0
M_42afa455bb292a3f,train,0,68.119,1.7485,0.0,0.0,0.0,1.0,0.0,5.0
M_dbb1ac6e5de73597,train,0,60.096000000000004,0.38710000000000006,20.23,1.0,1.0,0.0,0.0,4.0
M_10e21bac6900ecd2,train,0,179.21900000000002,2.6435000000000013,38.33,1.0,2.0,2.0,1.0,13.0
M_236c497389fbafcb,test,0,162.18799999999996,2.4484000000000004,18.46,0.0,2.0,1.0,2.0,12.0
M_d104b6fa2b82b460,train,0,144.214,2.2874,37.3,1.0,1.0,5.0,0.0,10.0
M_5a58b7921bfacc7a,test,0,361.37300000000005,1.5439999999999998,75.00999999999999,1.0,5.0,2.0,4.0,26.0
M_91f236c2326b51d4,train,0,270.71999999999997,1.8619,71.63,0.0,4.0,5.0,1.0,18.0
M_1028eac395c8b0c6,train,1,275.39200000000005,3.886400000000002,52.32,1.0,3.0,3.0,2.0,20.0
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