path: root/cv/data/csv/RAT_electronic_cpsa.csv

SMILES,FPSA-2,FPSA-3,DPSA-1,RNCG,bpol,RPSA,nHBAcc,RPCG,WNSA-3,THSA,RPCS,RHSA,FNSA-1,FNSA-2,PNSA-3,FPSA-1
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InChI%3D1S%2FC9H7N3O4S%2Fc1-5%2813%2910-9-11-6%284-17-9%297-2-3-8%2816-7%2912%2814%2915%2Fh2-4H%2C1H3%2C%28H%2C10%2C11%2C13%29,,,,,15.7444486618042,,3.0,,,,,,,,,
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InChI%3D1S%2FC8H12N2O3%2Fc1-3-8%284-2%295%2811%299-7%2813%2910-6%288%2912%2Fh3-4H2%2C1-2H3%2C%28H2%2C9%2C10%2C11%2C12%2C13%29,0.84653389453888,0.0381335131824017,54.7565116882324,0.234970092773438,16.7164840698242,0.378431111574173,5.0,0.251325368881226,-14.231616973877,232.877365112305,1.84159564971924,0.621568858623505,0.426925182342529,-0.630644738674164,-37.9853591918945,0.573074817657471
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InChI%3D1S%2FC20H24O2%2Fc1-3-20%2822%2911-9-18-17-6-4-13-12-14%2821%295-7-15%2813%2916%2817%298-10-19%2818%2C20%292%2Fh1%2C5%2C7%2C12%2C16-18%2C21-22H%2C4%2C6%2C8-11H2%2C2H3,0.839400351047516,0.0372320525348186,106.215995788574,0.256248772144318,26.236967086792,0.1321841776371,1.0,0.14821857213974,-31.0297966003418,646.666564941406,3.25594592094421,0.867815792560577,0.428729951381683,-0.629957854747772,-41.641471862793,0.571270048618317
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InChI%3D1S%2FC13H12Cl2N2%2Fc14-10-6-8%281-3-12%2810%2916%295-9-2-4-13%2817%2911%2815%297-9%2Fh1-4%2C6-7H%2C5%2C16-17H2,0.639459311962128,0.0443307347595692,31.2143077850342,0.249430686235428,12.6384840011597,0.077278345823288,2.0,0.102954588830471,-16.372652053833,476.159790039062,3.28197312355042,0.92272162437439,0.469755828380585,-0.566512107849121,-31.7275867462158,0.530244171619415
InChI%3D1S%2FC5H11N3O2%2Fc1-2-3-4-8%287-10%295%286%299%2Fh2-4H2%2C1H3%2C%28H2%2C6%2C9%29,0.560271441936493,0.0299988351762295,56.6607093811035,0.340709775686264,13.6432771682739,0.212839499115944,3.0,0.237734392285347,-11.995623588562,315.338409423828,1.43547379970551,0.787160515785217,0.429280608892441,-0.42142191529274,-29.9439601898193,0.570719361305237
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InChI%3D1S%2FC13H12N4%2Fc1-17-11-7-10%289-5-3-2-4-6-9%298-15-12%2811%2916-13%2817%2914%2Fh2-8H%2C1H3%2C%28H2%2C14%2C15%2C16%29,0.69800990819931,0.0402016080915928,43.2792663574219,0.214430093765259,17.078483581543,0.144624456763268,4.0,0.146045953035355,-14.0034322738647,484.611114501953,2.30035495758057,0.855375528335571,0.461804389953613,-0.598934769630432,-24.7171249389648,0.538195610046387
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InChI%3D1S%2FC4H4N2O2%2Fc7-3-1-2-5-4%288%296-3%2Fh1-2H%2C%28H2%2C5%2C6%2C7%2C8%29,0.65316504240036,0.0846425294876099,64.110221862793,0.32166463136673,7.01282787322998,0.585740447044373,2.0,0.249284565448761,-9.55764484405518,120.973403930664,2.24998354911804,0.414259552955627,0.39023095369339,-0.418002873659134,-32.729061126709,0.60976904630661
InChI%3D1S%2FC9H10N4O4%2Fc1-6-5-12%289%2814%2911-6%2910-4-7-2-3-8%2817-7%2913%2815%2916%2Fh2-4%2C6H%2C5H2%2C1H3%2C%28H%2C11%2C14%29,0.824738264083862,0.043050155043602,46.189323425293,0.221331477165222,17.4040699005127,0.238096222281456,4.0,0.155670285224915,-19.2135047912598,383.190185546875,1.82117080688477,0.761903762817383,0.454080492258072,-0.685994029045105,-38.2025489807129,0.54591953754425
InChI%3D1S%2FC18H22ClNO%2Fc1-16%2815-21-18-10-6-3-7-11-18%2920%2813-12-19%2914-17-8-4-2-5-9-17%2Fh2-11%2C16H%2C12-15H2%2C1H3,0.989825546741486,0.0350845158100128,325.917572021484,0.239826425909996,28.3665542602539,0.0059888893738389,1.0,0.0527256280183792,-20.4254589080811,850.824768066406,0.348211467266083,0.994011104106903,0.309616684913635,-0.443907737731934,-23.8628845214844,0.690383315086365
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InChI%3D1S%2FC12H4Cl6%2Fc13-7-3-1-5%289%2815%2911%287%2917%296-2-4-8%2814%2912%2818%2910%286%2916%2Fh1-4H,0.225520610809326,0.0177547316998243,-258.539367675781,0.137276440858841,6.8928279876709,0.0,0.0,0.131352126598358,-22.3270263671875,501.810150146484,0.693982303142548,1.0,0.757606744766235,-0.704870820045471,-44.4929733276367,0.242393255233765
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,0.259851306676865,0.0326782763004303,40.6387901306152,0.359306991100311,7.39924192428589,0.0,0.0,0.142974570393562,-10.2943706512451,386.349609375,4.24905776977539,1.0,0.447406709194183,-0.210388392210007,-26.6452217102051,0.552593290805817
InChI%3D1S%2FC13H13N3%2Fc1-7-12-11%288%282%2915-13%287%2914%299-5-3-4-6-10%289%2916-12%2Fh3-6%2C16H%2C1-2H3%2C%28H2%2C14%2C15%29,0.888668417930603,0.0495998375117779,239.456283569336,0.244077041745186,19.9045181274414,0.0932945758104324,3.0,0.156769096851349,-8.83778762817383,450.542449951172,5.80898952484131,0.906705439090729,0.259050101041794,-0.310695290565491,-17.7858276367188,0.740949869155884
InChI%3D1S%2FC3H6N6%2Fc4-1-7-2%285%299-3%286%298-1%2Fh%28H6%2C4%2C5%2C6%2C7%2C8%2C9%29,0.7936070561409,0.0907414108514786,30.3297863006592,0.190814688801765,8.53924179077148,0.455680519342422,6.0,0.129911124706268,-14.0905065536499,186.250961303711,5.31384134292603,0.5443195104599,0.455680519342422,-0.664373219013214,-41.1795845031738,0.5443195104599
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.100024409592152,0.0267200320959091,5.71661853790283,0.561984598636627,4.56962108612061,0.0,0.0,0.394191086292267,-2.631178855896,227.379013061523,11.0486373901367,1.0,0.487429320812225,-0.0951182544231415,-11.5717744827271,0.512570679187775
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.11780920624733,0.0303369630128145,14.7388801574707,0.631549954414368,3.69962096214294,0.0,0.0,0.369666755199432,-2.87800717353821,221.852035522461,10.2631206512451,1.0,0.466782182455063,-0.103130906820297,-12.9726419448853,0.533217787742615
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,0.235653400421143,0.0392755679786205,76.5774993896484,0.16666667163372,6.559241771698,0.0,0.0,0.16666667163372,-1.78312420845032,281.622711181641,5.8033504486084,1.0,0.364042401313782,-0.134895518422127,-6.33160638809204,0.635957598686218
InChI%3D1S%2FC5H8O2%2Fc1-5%282%293-7-4%285%296%2Fh3H2%2C1-2H3,0.474187105894089,0.0489888489246368,127.25114440918,0.464630216360092,11.6196556091309,0.37106055021286,2.0,0.398696184158325,-7.65434789657593,198.523590087891,13.4286870956421,0.62893944978714,0.29842883348465,-0.201705977320671,-24.2496185302734,0.70157116651535
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InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,0.387337535619736,0.0555683076381683,58.7239761352539,0.552041709423065,5.46603488922119,0.367858350276947,2.0,0.346942931413651,-5.90520286560059,163.740005493164,7.9897665977478,0.632141649723053,0.38664385676384,-0.244167566299438,-22.7978782653809,0.613356113433838
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InChI%3D1S%2FC18H20O2%2Fc1-3-17%2813-5-9-15%2819%2910-6-13%2918%284-2%2914-7-11-16%2820%2912-8-14%2Fh5-12%2C19-20H%2C3-4H2%2C1-2H3,0.91448849439621,0.0446409806609154,213.833511352539,0.266177982091904,21.8641395568848,0.220438987016678,0.0,0.160849094390869,-21.4428462982178,475.164154052734,3.4053041934967,0.779561042785645,0.324590861797333,-0.439488589763641,-35.1794357299805,0.675409138202667
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