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

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InChI%3D1S%2FC14H8O4%2Fc15-9-5-1-3-7-11%289%2914%2818%2912-8%2813%287%2917%294-2-6-10%2812%2916%2Fh1-6%2C15-16H,2.0,0.0,102.617469787598,6.58201360702515,0.0,0.0,0.370599985122681,-161.563171386719,5.23861265182495,0.0,7.0,-19.8963890075684,292.246032714844,3.45582246780396,0.0,2.55999994277954,2.42318892478943,0.75,0.0,20.0,33.1823425292969,9.17502498626709,0.0,0.22842188179493,0.0,20.0,0.586808025836945,5.34349584579468,0.0,0.0,4.05764627456665,0.0,2.0,0.0,3.02830338478088,3.07707738876343,0.138346612453461,0.0545892007648945,0.0,2.0,0.0,2.20604062080383,0.0,2.0,1.50037264823914,6.0,218.916625976562,6.0,0.0,0.82978481054306,2.0,0.0,0.0,100.0,0.0,11.5866193771362,0.366812855005264,-344.667114257812,0.0,0.478003054857254,0.0,0.0,0.137344360351562,13.0050001144409,-0.0878835543990135,0.623456418514252,-42.4455070495605,0.0,3.76783084869385,0.0,0.500499069690704,4.83555555343628,0.021934911608696,0.0637375190854073,0.0,63.0786,7.07157707214355,13.005,0.0,0.0,1.98347103595734,-0.104478187859058,176.505325317383,0.116054050624371,0.0,0.0,11.0662279129028,4.83555555555556,0.123337551951408,-0.156254231929779,0.0,0.778017282485962,0.0,224.0,1.15068924427032,0.0,1.98347107438017,74.6,0.0,0.532979190349579,0.0,5.60097360610962,0.0,1.68299055099487,0.184678718447685,0.839134037494659,0.0,0.252414166927338,0.206000000238419,0.0,4.0,12.0,2.10549235343933,4.81319952011108,0.0,0.0559087693691254,4.0,0.0,16.0331611633301,0.17311979830265,0.539160490036011,0.297287732362747,2.0,0.0,4.88763523101807,0.265571653842926,0.462436646223068,2.0,0.0,2.0,10.0,0.0,0.0,-0.360632389783859,4.0,0.0,1.3106472492218,100.0,512.0,1.25397157669067,0.0,0.376543611288071,18.0,0.0,0.0,20.0,0.0,15.9979286193848,0.0,0.0,0.0,0.0,0.428571432828903,0.0,12.0,478.040008544922,21.0978755950928,117.110366821289,18.0,10.6616563796997,232.149993896484,11.8999996185303,21.3283672332764,184.381118774414,70.934196472168,12.2847127914429,0.467020779848099,1189.06872558594,35.0,14.3172817230225,0.0,0.0,8.45495223999023,32.6567344665527,-0.735287666320801,1456.04833984375,30.918098449707,10.1118154525757,0.0,1.8732,0.0,0.0,39.6492881774902,-0.0905501469969749,12.0,0.00471140025183558,26.646068572998,2170.16137695312,249.834732055664,738.012329101562,26.0,74.5999984741211,0.0,38.8624114990234,12.861442565918,0.0,2336.44018554688,393.345245361328,68.6528167724609,5.16992521286011,39.6529083251953,0.0,1.35069239139557,1853.97216796875,26.207311630249,8.6090612411499,6.0,0.0,5.49807024002075,0.0,8.01701831817627,0.0,7.26169109344482,0.533291578292847
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InChI%3D1S%2FCH3NO2%2Fc1-2%283%294%2Fh1H3,0.0,0.0,21.5726127624512,0.0,0.0,0.0,-0.280600011348724,-5.72408056259155,0.0,0.0,2.0,-2.86204028129578,206.345825195312,0.0,0.0,1.24000000953674,0.0,1.0,0.0,3.0,6.46437883377075,2.26371026039124,0.0,0.5,0.0,3.0,0.810371577739716,0.8123619556427,0.0,0.0,0.439683973789215,0.0,0.0,0.0,0.0,0.548850536346436,0.333176523447037,0.223235890269279,0.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,104.545913696289,0.0,0.0,0.0,2.0,0.0,0.0,12.0,0.0,2.01621294021606,0.087612047791481,-27.7402305603027,0.0,0.0,0.0,0.0,0.0787363573908806,4.0,-0.00135040213353932,1.0,-13.8701152801514,0.0,0.0,0.0,0.0745356008410454,1.33333337306976,-0.0424556247889996,0.0,0.0,15.086,0.0,4.0,0.0,0.0,,0.0,0.0,0.0,0.0,0.0,0.0,1.33333333333333,0.0,0.0,0.0,0.495054841041565,0.0,9.0,0.0,0.0,0.0,45.82,0.0,0.493346095085144,0.0,26.3144702911377,1.0,0.0,0.285713851451874,0.130904540419579,0.0,0.166402727365494,0.34799998998642,0.0,2.0,0.0,0.0,0.0,0.0,0.0267611555755138,0.0,0.0,0.0,0.0,0.555809199810028,0.212795779109001,0.0,0.0,2.9338264465332,0.272218555212021,0.0,0.0,0.0,0.0,0.0,0.0,0.0,-0.280141919851303,0.0,0.0,1.65189468860626,12.0,9.0,0.5,0.0,0.0,4.0,0.0,0.0,3.0,4.0,16.0168685913086,1.0,0.0,0.0,0.0,0.5,0.0,0.0,24.0300006866455,5.90892601013184,21.0059852600098,2.0,4.53562116622925,58.015998840332,11.9999990463257,4.27311706542969,5.57373189926147,8.30230045318604,1.13945245742798,0.506653904914856,39.6477241516113,0.0,0.0,0.0,0.0,1.24412643909454,4.43865299224854,-0.134435638785362,31.6298027038574,-2.74600553512573,3.71501851081848,0.0,0.4161,0.0,0.0,0.0,-0.0672178193926811,0.0,0.11072039604187,1.08309626579285,25.3519535064697,101.799903869629,54.7518348693848,7.0,34.1399993896484,1.0,0.0,3.5773503780365,0.0,0.0,27.0116062164307,19.3921680450439,3.0,3.25174331665039,0.0,0.577350258827209,0.0,5.52205276489258,1.73205077648163,0.0,0.0,2.50187182426453,0.0,1.73205077648163,0.0,0.0,0.0
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InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,22.9742393493652,0.0,0.0,0.0,1.00199997425079,-5.07593107223511,0.0,0.0,2.0,-2.87800717353821,221.852035522461,0.0,0.0,1.57000005245209,0.0,1.0,0.0,2.0,7.70037889480591,2.41835045814514,1.0,0.631549954414368,0.0,2.0,0.634453892707825,1.06290197372437,0.0,0.0,0.462910056114197,0.0,0.0,0.0,0.0,0.710888385772705,0.369666755199432,3.47518680499093e-10,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,103.556579589844,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,2.08429956436157,0.0278811901807785,-22.8798027038574,0.0,0.0,0.0,0.0,1.00400400161743,3.0,-0.0112892696633935,1.0,-12.9726419448853,0.0,0.0,1.0,0.0,2.0,-0.00265132472850382,0.0,0.0,16.05,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.716226994991302,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.533217787742615,0.0,49.3531455993652,0.0,0.0,0.59637188911438,0.11780920624733,0.0,0.0834903791546822,1.54900002479553,0.0,0.0,0.0,0.0,0.0,2.0,0.0303369630128145,0.0,0.0,0.0,0.0,0.567934691905975,0.244198799133301,0.0,0.0,10.2631206512451,0.341068267822266,0.0,0.0,0.0,0.0,0.0,0.0,1.0,-0.193793177604675,0.0,0.0,1.79876053333282,6.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,2.0,3.0,34.9693794250488,0.0,0.0,0.0,0.0,0.5,0.0,0.0,19.0100002288818,10.7127532958984,26.2440891265869,2.0,3.69962096214294,59.4749984741211,11.998706817627,3.95173740386963,5.79837226867676,14.7774000167847,1.49313461780548,0.466782182455063,81.0053176879883,0.0,0.0,0.0,0.0,1.37341105937958,2.95173740386963,-0.103130906820297,56.6020469665527,14.7388801574707,5.86817216873169,0.0,1.3687,0.0,0.0,0.0,-0.0584742985665798,0.0,1.66731642381457e-10,0.976341962814331,23.3460159301758,118.295463562012,49.0160140991211,6.0,0.0,0.0,0.0,2.70710682868958,2.0,0.0,26.1362113952637,19.7029590606689,2.58496260643005,3.0606415271759,0.0,0.0,0.0,6.73031711578369,1.41421353816986,0.0,0.0,4.77382135391235,0.0,0.70710676908493,0.0,0.0,0.0
InChI%3D1S%2FC2H3Br%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,25.2006893157959,0.0,0.0,0.0,1.08599996566772,-4.91772985458374,0.0,0.0,2.0,-2.631178855896,227.379013061523,0.0,0.0,1.57000005245209,0.0,1.0,0.0,2.0,8.57037925720215,3.24841809272766,1.0,0.561984598636627,0.0,2.0,0.565492153167725,1.5421416759491,0.0,0.0,0.801783740520477,0.0,0.0,1.0,0.0,0.767524898052216,0.394191086292267,7.54822759851947e-10,1.0,0.0,0.0,0.0,0.0,0.0,0.0,1.0,110.831199645996,0.0,0.0,0.0,0.0,0.0,0.0,6.0,0.0,2.1910982131958,0.0164902284741402,-21.6278953552246,0.0,0.0,0.0,0.0,1.17939603328705,3.0,-0.00670298840850592,1.0,-11.5717744827271,0.0,0.0,0.0,0.0,2.0,-0.00154212629422545,0.0,0.0,19.124,0.0,3.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,0.0,0.0,0.0,0.793322801589966,0.0,6.0,0.0,0.0,0.0,0.0,0.0,0.512570679187775,0.0,48.7474060058594,0.0,0.0,0.485661655664444,0.100024409592152,0.0,0.0745517313480377,1.72500002384186,0.0,0.0,0.0,0.0,0.0,2.0,0.0267200320959091,0.0,0.0,0.0,0.0,0.534491419792175,0.237280771136284,0.0,0.0,11.0486373901367,0.350292295217514,0.0,0.0,0.0,0.0,0.0,0.0,1.0,-0.175355419516563,0.0,0.0,1.58564531803131,6.0,4.0,0.0,0.0,0.0,3.0,0.0,0.0,2.0,3.0,78.9185180664062,0.0,0.0,0.0,0.0,0.5,0.0,0.0,19.0100002288818,46.2580909729004,26.5005283355713,2.0,4.56962108612061,103.925998687744,11.9989070892334,7.65267562866211,5.17138385772705,17.5953998565674,1.38145816326141,0.487429320812225,114.287864685059,0.0,0.0,0.0,0.0,1.42357349395752,6.65267562866211,-0.0951182544231415,79.9560928344727,5.71661853790283,7.02517175674438,0.0,1.5248,0.0,0.0,0.0,-0.0508920066058636,0.0,3.4449515462498e-10,1.09262800216675,32.428466796875,116.547821044922,44.3713455200195,6.0,0.0,0.0,0.0,2.70710682868958,2.0,0.0,22.7434520721436,17.6473484039307,2.58496260643005,3.28372645378113,0.0,0.0,0.0,6.07557439804077,1.41421353816986,0.0,0.0,5.45749759674072,0.0,0.70710676908493,0.0,0.0,0.0
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InChI%3D1S%2FC2H5NO%2Fc1-2%283%294%2Fh1H3%2C%28H2%2C3%2C4%29,2.0,0.0,25.9413108825684,0.0,0.0,0.0,-0.0716999992728233,-16.3820686340332,0.0,0.0,2.0,-5.90520286560059,163.740005493164,0.0,1.0,1.46000003814697,0.0,1.0,0.0,3.0,8.75596523284912,2.44721364974976,0.0,0.552041709423065,0.0,3.0,0.737335383892059,0.973606824874878,1.0,0.0,0.585410177707672,0.0,2.0,0.0,0.0,0.767124474048615,0.346942931413651,0.174712151288986,0.0,0.0,0.0,0.0,0.0,1.0,0.0,1.0,100.150131225586,0.0,0.0,0.0,0.0,0.0,0.0,12.0,0.0,2.92619347572327,0.0965122357010841,-63.2453155517578,0.0,0.0,0.0,0.0,0.00514088990166783,4.0,-0.0441818237304688,0.632141649723053,-22.7978782653809,0.0,0.0,0.0,0.111803397536278,1.33333337306976,-0.00407429318875074,0.0,0.0,16.0295,0.0,4.0,0.0,0.0,,0.0,95.2842254638672,0.0,0.0,1.0,0.0,1.33333333333333,0.0,0.0,0.0,0.879748225212097,0.0,9.0,0.0,0.0,0.0,44.08,0.0,0.613356113433838,0.0,19.8405609130859,0.0,0.0,0.222222149372101,0.387337535619736,0.0,0.153052613139153,0.32600000500679,0.0,2.0,0.0,0.0,0.0,2.0,0.0555683076381683,2.0,0.0,0.0,0.0,0.627325236797333,0.258601933717728,2.0,0.0,7.9897665977478,0.262157827615738,0.0,2.0,0.0,1.0,0.0,0.0,0.0,-0.372745186090469,0.0,0.0,1.58688271045685,12.0,9.0,0.0,0.0,0.367858350276947,4.0,0.0,0.0,3.0,4.0,15.9979419708252,0.0,0.0,0.0,0.0,0.5,0.0,0.0,52.0200004577637,5.13445711135864,41.1522445678711,3.0,5.46603488922119,54.0279989242554,11.9966878890991,3.49827718734741,25.987850189209,13.9007997512817,3.72827506065369,0.38664385676384,79.0419998168945,0.0,0.0,0.0,0.0,1.98435688018799,4.0517430305481,-0.244167566299438,64.1731872558594,58.7239761352539,5.17695713043213,0.0,0.5416,0.0,0.0,0.0,-0.0880144611001015,0.0,0.0597062893211842,2.00296592712402,52.4556083679199,158.874099731445,163.575119018555,9.0,44.0800018310547,1.0,0.0,3.5773503780365,1.0,0.0,100.329803466797,37.1914138793945,3.0,5.1951150894165,1.0,0.577350258827209,0.0,14.3935375213623,1.73205077648163,0.0,0.0,3.88754177093506,0.0,1.73205077648163,0.0,0.0,0.0
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InChI%3D1S%2FC7H7NO2%2Fc1-6-4-2-3-5-7%286%298%289%2910%2Fh2-5H%2C1H3,0.0,0.0,47.6757621765137,2.33534574508667,0.0,0.0,0.595399975776672,-24.8121070861816,1.34171581268311,0.0,5.0,-4.47596549987793,317.913970947266,0.565641164779663,0.0,1.89999997615814,0.240562617778778,0.666666686534882,0.0,10.0,19.6915512084961,5.57311105728149,1.3731781244278,0.243461221456528,0.0,10.0,0.58353465795517,2.91610550880432,1.41421353816986,0.0,2.04359650611877,0.0,0.0,0.0,1.31215047836304,2.49687433242798,0.24844266474247,0.184220835566521,0.0,0.0,0.0,0.768270313739777,0.0,0.0,0.382261961698532,4.0,149.96435546875,4.0,0.0,0.118254981935024,2.0,0.0,0.0,46.0,0.0,6.00759553909302,0.0564448907971382,-78.0466156005859,0.0,0.0327086187899113,0.0,1.0,0.354501157999039,8.10000038146973,-0.00296586193144321,1.0,-14.0791721343994,0.0,1.49826681613922,0.0,0.246155083179474,3.40828394889832,-0.0134109333157539,0.0277777779847383,0.0,40.001,2.17455840110779,8.1,0.0,0.0,1.99111115932465,-0.00380472932010889,0.0,0.0402003787457943,0.0,0.0,2.13370633125305,3.40828402366864,0.0480260848999023,-0.00809740088880062,1.0,0.567773997783661,0.0,76.0,0.463156819343567,0.0,1.99111111111111,45.82,0.0,0.528286337852478,0.0,9.86636924743652,1.0,0.491504997014999,0.240562066435814,0.274938404560089,0.0,0.16107976436615,3.00600004196167,0.0,2.0,6.0,0.390184938907623,3.96540641784668,0.0,0.0262950044125319,0.0,0.0,4.29827976226807,0.0833333358168602,0.567958474159241,0.16528682410717,0.0,0.0,0.796945035457611,0.41561958193779,0.131445854902267,0.0,0.1,0.0,5.0,0.0,0.0,-0.137175694108009,1.0,0.0,1.39205515384674,46.0,114.0,0.5,0.0,0.0,10.0,0.0,0.0,10.0,2.0,15.9959192276001,1.0,0.0,0.0,0.0,0.400000005960464,0.0,6.0,199.029998779297,11.9089260101318,53.3935241699219,9.0,8.90844917297363,130.081996917725,11.8900003433228,11.2731170654297,27.7878303527832,8.38790035247803,2.65761733055115,0.4717136323452,416.365631103516,12.0,1.0,0.0,0.0,3.326500415802,14.7710237503052,-0.245496019721031,455.863525390625,17.985258102417,8.05840015411377,0.0,2.4264,0.0,0.0,13.8269233703613,-0.0442861095070839,6.0,0.0306646525859833,9.37864017486572,567.701110839844,167.949615478516,165.453369140625,17.0,34.1399993896484,1.0,10.1587371826172,7.56047773361206,0.0,467.438720703125,87.4067611694336,22.438720703125,4.32192802429199,16.9163475036621,1.0,0.705118358135223,224.225357055664,8.35954856872559,4.71521425247192,2.0,0.0,3.64778113365173,0.0,4.16961240768433,0.0,3.03412985801697,0.232307806611061
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,1.0,0.0,33.5376968383789,1.06066012382507,0.0,0.0,-0.281399995088577,-13.7668266296387,0.75,0.0,3.0,-3.49682569503784,291.095306396484,0.0,0.0,1.89999997615814,0.0,0.0,0.0,6.0,13.2339649200439,3.33396482467651,0.0,0.643164932727814,0.0,6.0,0.570145785808563,1.84973108768463,0.0,0.0,1.02456390857697,0.0,0.0,0.0,0.566487431526184,1.63454687595367,0.203332528471947,1.38433886576195e-09,0.0,0.0,0.0,0.312602013349533,0.0,0.0,0.172132596373558,2.0,105.206214904785,5.0,1.0,0.0,0.0,0.0,0.0,24.0,0.0,3.777024269104,0.0791397169232368,-43.1859016418457,0.0,0.0,0.0,0.0,0.079185962677002,4.16666650772095,-0.0437007546424866,0.913152515888214,-10.9693813323975,0.0,0.0,0.0,0.0,2.22222232818604,0.000813454913441092,0.0286887660622597,0.0,24.237,0.0,4.16666666666667,0.0,0.0,1.33333337306976,0.00331744039431214,27.6852855682373,0.0,0.0,0.0,0.0,2.22222222222222,0.0,0.0,0.0,0.445633083581924,0.0,36.0,0.0,0.0,1.33333333333333,12.89,0.0,0.669972956180573,0.0,17.8062038421631,0.0,0.0,0.529670774936676,0.275015950202942,0.0,0.145878687500954,-0.0410000011324883,0.0,1.0,6.0,0.0,6.08364343643188,0.0,0.0394014231860638,1.0,0.0,0.0,0.125,0.588789463043213,0.175429627299309,0.0,0.0,5.75311088562012,0.432760506868362,0.0,0.0,0.0,0.0,3.0,0.0,0.0,-0.264029264450073,0.0,0.0,1.68860602378845,24.0,27.0,0.0,0.0,0.0868474617600441,6.0,0.0,0.0,6.0,0.0,14.0030765533447,0.0,0.0,0.0,0.0,0.0,0.0,6.0,91.0100021362305,6.35998821258545,68.0833587646484,6.0,6.78603506088257,74.0619983673096,11.8500003814697,6.33237028121948,27.9474124908447,27.3862991333008,4.00401449203491,0.330027043819427,211.321029663086,3.0,0.0,0.0,0.0,2.14247751235962,6.33237028121948,-0.135472178459167,211.235198974609,108.368156433105,6.16526651382446,1.0,1.0816,0.0,0.0,3.16618514060974,-0.0344104431569576,6.0,3.66515734429029e-10,3.50197982788086,211.081634521484,213.574371337891,130.855651855469,11.0,12.8900003433228,0.0,0.0,4.24264049530029,2.0,105.502426147461,87.6697463989258,23.5297889709473,3.58496260643005,7.27900409698486,0.0,0.0,0.0,12.5604085922241,3.0,0.0,0.0,5.71635961532593,0.0,2.12132024765015,0.0,1.5,0.0
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,0.0,0.0,50.9726676940918,0.288675129413605,0.0,0.0,2.2056999206543,-25.9300098419189,0.0,0.0,4.0,-8.64684391021729,279.460510253906,0.0,0.0,1.46000003814697,0.0,1.0,0.0,5.0,15.1539649963379,5.39324426651001,0.0,0.336679548025131,0.0,5.0,0.579305052757263,3.07471776008606,0.0,0.0,2.14031529426575,0.0,0.0,0.0,1.70443499088287,0.929908633232117,0.192337721586227,0.718979716300964,3.0,0.0,0.0,0.371153742074966,0.0,0.0,0.0,3.0,182.396682739258,0.0,0.0,0.0,0.0,0.0,0.0,20.0,0.0,3.443439245224,0.149364098906517,-92.7859573364258,0.0,0.0,0.0,2.0,4.8651123046875,6.0,-0.0248940158635378,1.0,-30.9412021636963,0.0,0.577350258827209,3.0,0.327326834201813,3.20000004768372,-0.0746820494532585,0.0,0.0,31.081,0.288675129413605,6.0,0.0,0.0,3.0,-3.46944695195361e-18,0.0,0.0,0.0,0.0,0.0,3.2,0.0,0.0248940158635378,2.0,0.602600932121277,0.0,29.0,0.742307484149933,0.0,3.0,0.0,0.0,0.34732574224472,0.0,22.0680618286133,0.0,0.420848786830902,0.336266696453094,0.17668604850769,0.0,0.114917285740376,2.37899994850159,0.0,0.0,0.0,0.0,0.5,3.0,0.0187640897929668,0.0,0.0,2.0,0.0,0.292352288961411,0.140863060951233,0.0,0.0,0.0,0.270052284002304,0.0,0.0,0.4,0.0,0.0,0.0,0.0,-0.213589757680893,0.0,1.0,1.20792400836945,20.0,31.0,0.0,0.0,0.0,6.0,0.0,0.0,5.0,6.0,34.9710578918457,0.0,0.0,1.0,0.0,0.5,0.0,0.0,70.0299987792969,29.1382598876953,27.1255054473877,0.0,6.72603511810303,142.391996383667,11.9986352920532,10.8552122116089,13.7988586425781,29.6690998077393,1.46544110774994,0.65267425775528,310.086273193359,4.0,0.0,0.0,0.0,1.79455101490021,12.8069496154785,-0.332018136978149,289.183959960938,-85.3328552246094,9.03900241851807,0.0,2.0714,0.0,2.0,23.3289813995361,-0.110717616975307,0.0,0.208796977996826,3.62759971618652,263.730133056641,97.0638275146484,142.162734985352,11.0,0.0,0.0,8.71275329589844,4.99156379699707,0.0,160.229598999023,49.3767738342285,36.1850242614746,3.58496260643005,8.27084922790527,2.0,0.288675129413605,32.0823135375977,5.24382209777832,2.80806040763855,0.0,0.0,5.65861177444458,0.0,1.92166829109192,0.0,1.39384686946869,0.0
InChI%3D1S%2FC2H4Br2%2Fc3-1-2-4%2Fh1-2H2,0.0,0.0,50.5879287719727,0.0,0.0,0.0,1.80079996585846,-14.3487567901611,0.0,0.0,3.0,-7.17437839508057,314.330444335938,0.0,0.0,1.46000003814697,0.0,0.5,0.0,3.0,12.2871723175049,5.34213542938232,0.0,0.5,0.0,3.0,0.407055795192719,3.27746033668518,0.0,0.0,1.96396100521088,0.0,0.0,2.0,1.92857146263123,0.78988653421402,0.168603703379631,0.400551557540894,2.0,0.0,0.0,0.0,0.0,0.0,0.0,2.0,160.938690185547,0.0,0.0,0.0,0.0,0.0,0.0,10.0,0.0,2.6099579334259,0.0663592517375946,-45.6486396789551,0.0,0.0,0.0,1.0,3.24288058280945,4.0,-0.0165898129343987,1.0,-22.8243198394775,0.0,0.0,0.0,0.0,3.0,-0.0331796258687973,0.0,0.0,27.588,0.0,4.0,0.0,0.0,4.0,0.0165898129343987,0.0,0.0,0.0,0.0,0.0,3.0,0.0,0.0,1.0,0.653947174549103,0.0,14.0,0.0,0.0,4.0,0.0,0.0,0.487995237112045,0.0,40.1812171936035,0.0,0.0,0.5,0.138414934277534,0.0,0.0982715487480164,2.41599988937378,0.0,0.0,0.0,0.0,1.0,2.0,0.0230293441563845,0.0,0.0,0.0,0.0,0.799145817756653,0.157914578914642,0.0,0.0,4.50170278549194,0.30264338850975,0.0,0.0,0.333333333333333,0.0,0.0,0.0,0.0,-0.192232117056847,0.0,0.0,1.70620167255402,10.0,10.0,0.0,0.0,0.0,4.0,0.0,0.0,3.0,4.0,78.91943359375,0.0,0.0,0.0,0.0,0.333333343267441,0.0,0.0,37.0200004577637,90.5161819458008,48.2157020568848,0.0,6.95282793045044,183.829998016357,11.9989070892334,14.3053512573242,13.6758985519409,26.6226005554199,2.27538275718689,0.512004733085632,231.67333984375,1.0,0.0,0.0,0.0,1.41951978206635,13.3053512573242,-0.145225003361702,184.801040649414,-7.54692363739014,8.54524803161621,0.0,1.7762,0.0,2.0,44.2580909729004,-0.072612501680851,0.0,0.153470501303673,2.00624060630798,111.886520385742,153.39176940918,89.1566696166992,8.0,0.0,0.0,0.0,3.41421365737915,0.0,42.9221534729004,43.5080299377441,30.0631427764893,3.0,5.06532096862793,2.0,0.0,0.0,7.23882389068604,1.91421353816986,0.0,0.0,6.54528713226318,0.0,1.0,0.0,0.5,0.0
InChI%3D1S%2FC7H11N5O2%2Fc1-8-7%2813%295-6%2812%283%2910-14%299-4-11%285%292%2Fh4H%2C1-3H3%2C%28H%2C8%2C13%29,5.0,0.0,42.6346969604492,3.48384523391724,0.0,0.0,-0.651400029659271,-62.6047134399414,2.33338594436646,0.0,7.0,-9.01694774627686,325.636871337891,1.23774707317352,0.0,1.46000003814697,0.485082000494003,0.75,0.56462162733078,14.0,29.425895690918,8.50612354278564,0.877205312252045,0.236307725310326,0.0,14.0,0.50507926940918,4.26829099655151,3.22147059440613,0.0,3.24603772163391,0.0,2.0,0.0,2.34876751899719,2.16125798225403,0.14925642311573,1.67461180686951,0.0,0.0,0.0,1.54638803005219,2.0,1.0,0.87148255109787,6.0,106.321311950684,0.0,0.0,0.347991019487381,1.0,0.0,0.0,66.0,0.0,7.83737754821777,0.391011476516724,-156.122024536133,0.0,0.0968829467892647,0.0,3.0,0.424321949481964,12.0714282989502,-0.272973328828812,0.812064945697784,-22.486234664917,0.0527046285569668,2.49289393424988,0.0,0.504850447177887,5.18559551239014,0.100071474909782,0.102627165615559,0.766309440135956,52.4958,4.02668571472168,12.0714285714286,0.0,0.0,2.53439998626709,-0.01543696410954,75.3616943359375,0.119389027357101,2.49804949760437,1.0,5.20361995697021,5.18559556786704,0.11761175096035,0.019749078899622,3.0,0.861827194690704,0.0,145.0,1.07209658622742,0.0,2.5344,83.08,0.0,0.734858632087708,0.0,6.40001678466797,0.0,1.40965557098389,0.365804702043533,1.0790650844574,0.0,0.174828320741653,0.00999999977648258,0.0962250456213951,6.0,0.0,1.46473157405853,0.0,0.0,0.045834481716156,7.0,0.0,1.31037068367004,0.207336157560349,0.491338819265366,0.132925391197205,1.0,0.0,3.55279922485352,0.275762915611267,0.332864671945572,1.0,0.214285714285714,1.0,0.0,1.0,0.0,-0.347060590982437,0.0,1.0,1.36222279071808,66.0,290.0,0.16666667163372,0.0,0.187935069203377,14.0,0.0,0.0,14.0,4.0,16.0168743133545,0.0,2.0,2.0,0.0,0.428571432828903,0.333333343267441,5.0,659.070007324219,17.3488788604736,118.165168762207,3.0,21.9761047363281,186.109996795654,11.9989995956421,16.7412128448486,173.513519287109,50.8755989074707,7.37017822265625,0.265141367912292,736.0771484375,20.0,2.38110160827637,0.0,0.0,4.00150775909424,22.3222961425781,-0.389333128929138,841.888000488281,188.35595703125,10.0260066986084,1.0,0.4721,0.0,1.0,24.1250953674316,-0.0560755953192711,0.0,0.213669911026955,18.9685306549072,1151.95495605469,294.677276611328,588.825622558594,29.0,83.0800018310547,3.0,23.8999347686768,10.7151784896851,1.0,1043.10559082031,432.703582763672,40.865795135498,4.80735492706299,41.2884407043457,1.0,0.95430064201355,845.218017578125,18.3795623779297,6.61259078979492,0.0,0.0,3.43913173675537,0.0,5.56690359115601,0.0,4.78266382217407,0.298720806837082
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InChI%3D1S%2FC7H6N6O3%2Fc8-6-10-5%2811-7%289%2912-6%293-1-2-4%2816-3%2913%2814%2915%2Fh1-2H%2C%28H4%2C8%2C9%2C10%2C11%2C12%29,5.0,0.0,,4.48048782348633,2.38110160827637,0.0,-0.496199995279312,,3.06155180931091,0.28571429848671,8.0,,,2.23499155044556,2.0,1.24000000953674,1.18882620334625,1.0,0.0,17.0,26.660343170166,7.9040093421936,0.0,,0.0,17.0,,4.27371263504028,0.0,0.0,3.02979969978333,0.0,5.0,0.0,1.90440988540649,,,,0.0,0.0,0.0,1.25967276096344,0.0,2.0,0.709517598152161,7.0,,2.0,0.0,0.373302936553955,2.0,0.0,0.0,82.0,0.0,,0.464304894208908,,1.0,0.167927950620651,0.0,2.0,0.246214434504509,12.4567470550537,-0.300445646047592,,,0.0340206921100616,2.56341147422791,0.0,0.355182588100433,5.10416650772095,0.0971638187766075,0.0528985671699047,1.5,51.1718,3.68636012077332,12.4567474048443,0.0,0.0,3.02972650527954,0.115901544690132,,0.0679118558764458,0.536342144012451,0.0,4.55300283432007,5.10416666666667,0.0257944501936436,-0.267196416854858,2.0,,0.0,212.0,0.555858373641968,0.0,3.02972651605232,151.13,0.0,,0.0,,1.0,0.679596126079559,,,0.0,0.277953714132309,1.74699997901917,0.117851130664349,5.0,5.0,0.654629647731781,1.0,0.0,,4.0,0.0,3.99735641479492,0.20412415266037,,,4.0,0.0,,,0.446958005428314,4.0,0.117647058823529,0.0,0.0,3.0,0.0,-0.331780552864075,0.0,3.0,,82.0,443.0,0.5,0.0,,16.0,0.666666686534882,0.0,17.0,2.0,16.0169353485107,1.0,0.0,1.0,0.0,0.5,0.0,11.0,385.089996337891,20.4833354949951,,8.0,13.8976564407349,216.115996360779,11.9989995956421,20.2667827606201,,27.5818004608154,,,792.083618164062,21.0,3.95055055618286,0.0,0.0,,30.0068664550781,,919.382995605469,,9.48600769042969,2.0,0.3882,0.0,0.0,26.1480922698975,,5.0,,,1258.06823730469,,,24.0,,0.0,23.4019985198975,11.7067422866821,0.0,1075.89733886719,,,5.0,,2.0,1.41068363189697,895.183959960938,,7.55855083465576,2.0,0.0,3.398029088974,0.0,7.25475883483887,0.25,5.33819723129272,0.25
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InChI%3D1S%2FC5H10N2O3%2Fc8-4-3-6-2-1-5%289%297-10%2Fh6%2C8H%2C1-4H2,3.0,0.0,47.8682556152344,1.12370014190674,0.0,0.0,-1.46920001506805,-53.4843635559082,0.669575989246368,0.0,8.0,-11.5540227890015,261.287536621094,0.378354996442795,0.0,1.46000003814697,0.246399641036987,1.0,0.0,9.0,20.0739307403564,5.53935098648071,0.0,0.353002548217773,0.0,9.0,0.624456942081451,2.98719310760498,0.0,0.0,1.70863246917725,0.0,2.0,0.0,0.906039774417877,1.33198034763336,0.257008939981461,0.745256721973419,0.0,0.0,0.0,0.445021569728851,1.0,1.0,0.216836333274841,7.0,126.401611328125,0.0,0.0,0.0975546464323997,2.0,0.0,0.0,36.0,0.0,7.60420513153076,0.35296893119812,-141.231597900391,0.0,0.0353217720985413,0.0,6.0,2.15854859352112,10.0,-0.100357033312321,0.689959704875946,-30.5097198486328,0.0,0.492799282073975,0.0,0.0645497217774391,7.11111116409302,-0.127072513103485,0.0,0.25,36.2982,0.348461717367172,10.0,0.0,0.0,7.0,0.0137762976810336,117.412170410156,0.0,0.0,1.0,0.246399641036987,7.11111111111111,0.0,0.0797282829880714,6.0,0.642078459262848,0.0,109.0,0.0719958618283272,0.0,7.0,83.34,0.0,0.666222035884857,0.0,9.56050968170166,0.0,0.0414556711912155,0.480988472700119,0.744386076927185,0.0,0.287198930978775,-1.74500000476837,0.0,4.0,0.0,0.0254543796181679,2.94168281555176,3.0,0.0516450852155685,4.0,0.0,1.59054148197174,0.0,0.408222883939743,0.295122861862183,2.0,0.0,0.622359037399292,0.17516365647316,0.0,1.0,0.666666666666667,1.0,0.0,1.0,0.0,-0.394452631473541,0.0,1.0,1.51366829872131,36.0,153.0,0.543690204620361,0.0,0.310040295124054,10.0,0.0,0.0,9.0,10.0,16.0169315338135,0.0,0.0,0.0,0.0,0.5,0.0,0.0,271.049987792969,13.0433835983276,95.5452194213867,4.0,13.5080699920654,136.065997123718,11.9989995956421,10.7162055969238,106.754997253418,33.4347991943359,7.40660095214844,0.33377793431282,301.804840087891,8.0,0.0,0.0,0.0,5.52696800231934,11.0482978820801,-0.372938215732574,293.374176025391,125.896484375,6.88895463943481,0.0,-1.7748,0.0,4.0,10.3244895935059,-0.0805644169449806,0.0,0.0980058684945107,12.4734897613525,282.123168945312,252.298095703125,423.130401611328,20.0,78.7600021362305,0.0,7.57763814926147,7.81999111175537,1.0,235.188873291016,281.898803710938,50.067699432373,4.32192802429199,25.5641345977783,3.0,0.288675129413605,177.470901489258,19.5579795837402,4.80806064605713,0.0,0.0,2.96630382537842,0.0,3.3627552986145,0.0,2.24740028381348,0.0
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InChI%3D1S%2FC9H11ClN2O%2Fc1-12%282%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,3.0,0.0,94.9239501953125,2.36276650428772,0.0,0.0,0.902199983596802,-95.5456085205078,2.03083920478821,0.0,8.0,-10.6829595565796,429.988220214844,1.00364136695862,0.0,2.00999999046326,0.59160703420639,1.0,0.5,13.0,28.3567237854004,8.29875659942627,1.46059346199036,0.259276390075684,0.0,13.0,0.587337791919708,4.21047210693359,1.56827390193939,0.0,3.26790857315063,0.0,1.0,0.0,1.75364923477173,1.68784165382385,0.276717275381088,0.460446149110794,1.0,0.0,0.0,0.89448881149292,0.0,1.0,0.660433828830719,7.0,199.078033447266,4.0,0.0,0.272253513336182,1.0,0.0,0.0,60.0,0.0,11.1558895111084,0.261200189590454,-200.381805419922,0.0,0.112152680754662,0.0,3.0,0.81396484375,11.0769233703613,-0.227284252643585,0.901787281036377,-22.4047012329102,0.0,1.99129748344421,1.0,0.541565895080566,5.02422142028809,0.191924899816513,0.0277777779847383,0.0,54.1577,1.60202610492706,11.0769230769231,0.0,0.0,3.70370364189148,-0.0961920469999313,46.8295783996582,0.0453859269618988,0.5,0.0,2.31512570381165,5.0242214532872,0.0456435456871986,-0.00862500723451376,3.0,0.73164027929306,0.0,157.0,0.673308968544006,0.0,3.7037037037037,32.34,0.0,0.582486152648926,0.0,6.92609548568726,0.0,0.459647655487061,0.346589893102646,0.586300909519196,0.0,0.278573483228683,0.754000008106232,0.0,3.0,6.0,0.55603301525116,3.30192732810974,0.0,0.0343231186270714,3.0,0.0,6.29469060897827,0.0833333358168602,0.569000244140625,0.355572611093521,1.0,0.0,1.67085790634155,0.151296019554138,0.142258897423744,1.0,0.230769230769231,0.0,6.0,1.0,0.0,-0.261067926883698,0.0,0.0,1.50292789936066,60.0,268.0,0.0,0.0,0.0982127338647842,13.0,0.0,0.0,13.0,6.0,34.9688529968262,0.0,1.0,0.0,0.0,0.5,0.0,6.0,420.040008544922,22.2071990966797,132.431259155273,10.0,16.0432777404785,187.564995765686,11.8500003814697,16.1147556304932,133.298568725586,56.3357009887695,7.80353975296021,0.417513847351074,706.278747558594,15.0,0.965489387512207,0.0,0.0,9.00760173797607,22.7027645111084,-0.420248180627823,765.173095703125,78.661735534668,8.87401103973389,0.0,2.4335,0.0,0.0,20.730676651001,-0.0469879694283009,6.0,0.0412738174200058,20.128080368042,946.469360351562,277.739776611328,479.940490722656,24.0,32.3400001525879,2.0,13.1144771575928,9.84493541717529,0.0,801.541137695312,279.558685302734,38.7705726623535,4.70043992996216,38.2843170166016,0.0,1.0618349313736,540.240295410156,16.365873336792,6.09222412109375,2.0,0.0,4.76735353469849,0.0,5.5829005241394,0.0,3.97861790657043,0.235702261328697
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