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path: root/cv/data/csv/FHM_electronic_cpsa.csv
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SMILES,PPSA-3,FPSA-2,PNSA-3,DPSA-1,WNSA-1,DPSA-2,WNSA-2,DPSA-3,WNSA-3,FPSA-3,TPSA,apol,bpol,WPSA-1,RNCG,RPSA,WPSA-2,RPCG,THSA,RPCS,nHBAcc,RHSA,FNSA-1,nHBDon,FNSA-2,PNSA-1,PPSA-1,FNSA-3,PNSA-2,FPSA-1
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InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,,,,,,,,,,,,24.5243434906006,10.4856557846069,,,,,,,,0.0,,,1.0,,,,,,
InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,23.1654052734375,0.682295322418213,-20.577657699585,150.515655517578,45.0172119140625,377.212738037109,-44.1515007019043,43.7430610656738,-7.91435289382935,0.0602310448884964,89.2813873291016,22.3519306182861,12.8480701446533,102.906890869141,0.401069730520248,0.232135444879532,100.927925109863,0.213947087526321,295.32763671875,9.54162311553955,1.0,0.767864584922791,0.304326415061951,1.0,-0.298474013805389,117.046684265137,267.562347412109,-0.053502794355154,-114.795799255371,0.695673584938049
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InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,14.7769031524658,0.52764230966568,-20.2246532440186,129.388748168945,44.8101654052734,290.247131347656,-35.0593566894531,35.0015563964844,-7.50277090072632,0.0398329831659794,60.8817100524902,25.0767230987549,14.9632768630981,92.8097076416016,0.380082637071609,0.164114236831665,72.6140747070312,0.191340863704681,310.089813232422,2.94853210449219,2.0,0.835885763168335,0.325608253479004,0.0,-0.254755020141602,120.791389465332,250.180145263672,-0.054518073797226,-94.5068664550781,0.674391746520996
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