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

SMILES,WPSA-3,WNSA-3,nHBAcc,THSA,RHSA,FPSA-2,PNSA-3,RNCG,bpol,DPSA-3,apol,RNCS,RPCG
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InChI%3D1S%2FC9H10O2%2Fc1-8%2810%2911-7-9-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,5.16769552230835,-8.27688789367676,2.0,301.603302001953,0.806806683540344,0.564790666103363,-22.1411647796631,0.346717715263367,13.8060703277588,35.9650573730469,24.111930847168,4.65071392059326,0.288289874792099
InChI%3D1S%2FC7H15Cl2N2O2P%2Fc8-2-5-11%286-3-9%2914%2812%2910-4-1-7-13-14%2Fh1-7H2%2C%28H%2C10%2C12%29,8.2911729812622,-15.4413261413574,4.0,416.538177490234,0.90335601568222,0.829474866390228,-33.4879608154297,0.222920119762421,30.232105255127,51.4692230224609,34.115894317627,1.44746065139771,0.242071062326431
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InChI%3D1S%2FC4H8Cl2O2%2Fc5-3-7-1-2-8-4-6%2Fh1-4H2,4.20369148254395,-9.29305934906006,2.0,309.017547607422,0.930775761604309,0.511600136756897,-27.9911441802979,0.357280254364014,13.4176559448242,40.6528663635254,18.3383445739746,2.18761134147644,0.147497594356537
InChI%3D1S%2FC11H17N3O4%2Fc1-12-10-3-2-9%288-11%2810%2914%2817%2918%2913%284-6-15%295-7-16%2Fh2-3%2C8%2C12%2C15-16H%2C4-7H2%2C1H3,9.63961696624756,-20.1488475799561,4.0,414.267761230469,0.82333117723465,1.03335452079773,-40.0445709228516,0.231047660112381,22.4805183410645,59.2027053833008,37.2034797668457,5.51401901245117,0.122897759079933
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InChI%3D1S%2FC9H12N2O2%2Fc1-7%2813%2910-11-9-4-2-8%286-12%293-5-9%2Fh2-5%2C11-12H%2C6H2%2C1H3%2C%28H%2C10%2C13%29,12.3356475830078,-13.3513126373291,4.0,342.048736572266,0.744618594646454,0.893597781658173,-29.0649681091309,0.298197209835052,13.7784843444824,55.9188995361328,27.6455154418945,8.68764209747314,0.167110800743103
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InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,7.59439039230347,-7.39641904830933,0.0,268.207733154297,0.742807805538177,0.558199405670166,-20.4845600128174,0.436047166585922,10.6616563796997,41.517406463623,19.2583446502686,14.8520812988281,0.263501137495041
InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,9.8038673400879,-21.1887378692627,3.0,407.352783203125,0.789565324783325,0.450639486312866,-41.0697860717773,0.229636758565903,11.8088283538818,60.0724639892578,30.6511726379395,7.66463851928711,0.277622014284134
InChI%3D1S%2FC18H23NO6%2Fc1-3-12-8-11%282%2918%2823%2C10-20%2917%2822%2924-9-13-4-6-19-7-5-14%2815%2813%2919%2925-16%2812%2921%2Fh3-4%2C14-15%2C20%2C23H%2C2%2C5-10H2%2C1H3,15.4218330383301,-30.054817199707,7.0,411.742034912109,0.676004528999329,1.64851272106171,-49.3444709777832,0.153866082429886,32.8717613220215,74.6642837524414,52.9282379150391,3.93497443199158,0.11800279468298
InChI%3D1S%2FC3H7NO2%2Fc1-2-6-3%284%295%2Fh2H2%2C1H3%2C%28H2%2C4%2C5%29,4.24688482284546,-7.65882015228271,3.0,166.99299621582,0.586580514907837,0.611377477645874,-26.9024124145508,0.349160969257355,9.56844902038574,41.8200416564941,12.6515512466431,13.6725988388062,0.295053899288177
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InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.870043933391571,-8.92556762695312,0.0,271.785980224609,1.0,0.0810311958193779,-32.8404273986816,0.25,3.86641407012939,36.0416374206543,13.5735864639282,15.3477277755737,0.354643374681473
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InChI%3D1S%2FC20H14O4%2Fc21-15-9-5-13%286-10-15%2920%2814-7-11-16%2822%2912-8-14%2918-4-2-1-3-17%2818%2919%2823%2924-20%2Fh1-12%2C21-22H,24.3943119049072,-33.302375793457,2.0,431.81787109375,0.66194874048233,1.08324098587036,-51.0503807067871,0.195106759667397,18.178897857666,88.4452819824219,47.7431030273438,6.81772565841675,0.159760817885399
InChI%3D1S%2FC7H8N2O%2Fc8-9-7%2810%296-4-2-1-3-5-6%2Fh1-5H%2C8H2%2C%28H%2C9%2C10%29,7.95892477035522,-7.50092744827271,3.0,291.268432617188,0.819802045822144,0.616752922534943,-21.1120548248291,0.332759171724319,8.08565616607666,43.5131874084473,20.656343460083,9.29654788970947,0.212690487504005
InChI%3D1S%2FC15H13NO2%2Fc1-10%2817%2916%2818%2913-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9%2C18H%2C8H2%2C1H3,28.8752708435059,-18.430212020874,1.0,450.41455078125,0.684223175048828,0.817976653575897,-27.9972705841064,0.264260560274124,15.8296909332275,71.8615951538086,37.7723083496094,9.03853416442871,0.209171205759048
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2H%2C10H2,3.88765001296997,-11.5897750854492,1.0,337.680816650391,0.94160783290863,0.228026732802391,-32.317569732666,0.422529369592667,4.97282791137695,43.1581077575684,20.8671722412109,8.84805202484131,0.175448760390282
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,4.44328355789185,-2.98348188400269,1.0,338.340362548828,0.948166370391846,0.49160447716713,-8.36092090606689,0.471282511949539,13.5516910552979,20.8127956390381,25.6083087921143,8.71690082550049,0.19353649020195
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,3.89172387123108,-22.1786613464355,0.0,458.091278076172,1.0,0.142343923449516,-48.4153747558594,0.143447697162628,3.35599994659424,56.9108963012695,24.1639995574951,5.83779001235962,0.203607723116875
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InChI%3D1S%2FC6H12Br2O4%2Fc7-1-3%289%295%2811%296%2812%294%2810%292-8%2Fh3-6%2C9-12H%2C1-2H2,8.42963027954102,-20.9430732727051,4.0,250.490051269531,0.618597149848938,0.870981872081757,-51.7199211120605,0.212026298046112,15.6984844207764,72.5373001098633,27.8695163726807,5.74239301681519,0.114851489663124
InChI%3D1S%2FC15H13NO%2Fc1-10%2817%2916-13-6-7-15-12%289-13%298-11-4-2-3-5-14%2811%2915%2Fh2-7%2C9H%2C8H2%2C1H3%2C%28H%2C16%2C17%29,31.0880584716797,-16.9259624481201,2.0,638.423278808594,0.86538690328598,0.767650723457336,-22.9432506561279,0.337852209806442,15.5316905975342,65.0833129882812,36.9703102111816,12.4311685562134,0.21260978281498
InChI%3D1S%2FC6H12Cl2O%2Fc1-5%283-7%299-6%282%294-8%2Fh5-6H%2C3-4H2%2C1-2H3,2.93767046928406,-9.4233636856079,1.0,356.561920166016,0.97220116853714,0.44591349363327,-25.6937274932861,0.471962869167328,15.8744840621948,33.7035751342773,23.7235164642334,4.81186580657959,0.0953378081321716
InChI%3D1S%2FC8H12N4O5%2Fc9-7-10-2-12%288%2816%2911-7%296-5%2815%294%2814%293%281-13%2917-6%2Fh2-6%2C13-15H%2C1H2%2C%28H2%2C9%2C11%2C16%29,19.3475303649902,-25.4696941375732,9.0,286.434814453125,0.585092604160309,1.97695136070251,-52.026252746582,0.137538269162178,22.707311630249,91.5469284057617,33.1586875915527,3.21188569068909,0.0746685117483139
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InChI%3D1S%2FC10Cl10O%2Fc11-2-1%2821%293%2812%296%2815%294%282%2C13%298%2817%295%282%2C14%297%283%2C16%299%286%2C18%2910%288%2C19%2920,3.25480651855469,-42.2962112426758,1.0,481.725311279297,0.91994422674179,0.110804185271263,-80.7724914550781,0.161628842353821,5.15799999237061,86.988151550293,40.2019996643066,6.77562475204468,0.125341817736626
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InChI%3D1S%2FC6H4F4N2%2Fc7-1-2%288%295%2811%294%2810%296%2812%293%281%299%2Fh11-12H2,11.4056797027588,-18.3808555603027,2.0,239.970489501953,0.598119974136353,0.677161574363708,-45.8137855529785,0.212510630488396,7.86482810974121,74.2421340942383,17.6551723480225,4.31241989135742,0.140734255313873
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InChI%3D1S%2FC15H11ClN2O2%2Fc16-10-6-7-12-11%288-10%2913%289-4-2-1-3-5-9%2918-15%2820%2914%2819%2917-12%2Fh1-8%2C15%2C20H%2C%28H%2C17%2C19%29,18.78196144104,-25.1371765136719,4.0,435.627593994141,0.752968668937683,0.948206007480621,-43.4488220214844,0.215536266565323,15.0852766036987,75.9128570556641,39.7187232971191,5.72696685791016,0.129583105444908
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InChI%3D1S%2FC14H19NO2%2Fc1-17-14%2816%2913%2811-7-3-2-4-8-11%2912-9-5-6-10-15-12%2Fh2-4%2C7-8%2C12-13%2C15H%2C5-6%2C9-10H2%2C1H3,10.5901803970337,-9.35409641265869,3.0,471.559234619141,0.900915861129761,1.05201041698456,-17.8710403442383,0.233708947896957,24.3049335479736,38.1036224365234,40.0130653381348,2.22302556037903,0.198366895318031
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,7.85584878921509,-14.5938415527344,4.0,355.269653320312,0.819574892520905,0.625287652015686,-33.6666679382324,0.227560520172119,22.6784496307373,51.7893981933594,22.9055519104004,4.49110078811646,0.363705605268478
InChI%3D1S%2FC6H11IO3%2Fc1-4%287%296-9-3-5%282-8%2910-6%2Fh4-6%2C8H%2C2-3H2%2C1H3,5.26736688613892,-13.778450012207,3.0,269.60693359375,0.722383201122284,0.653394043445587,-36.9179000854492,0.324988603591919,19.4472770690918,51.03125,25.6507225036621,15.2249794006348,0.173536017537117
InChI%3D1S%2FC6H6O4%2Fc7-2-4-1-5%288%296%289%293-10-4%2Fh1%2C3%2C7%2C9H%2C2H2,6.72342109680176,-14.3469724655151,4.0,178.993057250977,0.52302098274231,0.938485860824585,-41.9221153259277,0.272417098283768,13.8060703277588,61.5680732727051,20.4359302520752,8.26240825653076,0.146140590310097
InChI%3D1S%2FC12H14N2O2%2Fc1-2-12%289-6-4-3-5-7-9%2910%2815%2913-8-14-11%2812%2916%2Fh3-7H%2C2%2C8H2%2C1H3%2C%28H%2C13%2C15%29%28H%2C14%2C16%29,8.47677326202393,-11.9189052581787,4.0,303.351715087891,0.723816335201263,1.07113194465637,-28.4392585754395,0.217442318797112,17.9448986053467,48.6653747558594,34.2591018676758,7.25142955780029,0.13725620508194
InChI%3D1S%2FC7H5Cl3%2Fc8-7%289%2C10%296-4-2-1-3-5-6%2Fh1-5H,4.09717512130737,-9.54120063781738,0.0,378.197845458984,0.974712014198303,0.216470062732697,-24.5901012420654,0.178326770663261,6.72603511810303,35.1495628356934,22.1939659118652,11.515341758728,0.469980090856552
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InChI%3D1S%2FC6H8O%2Fc1-2-3-4-5-6-7%2Fh2-6H%2C1H3,6.392991065979,-7.92436170578003,1.0,327.736358642578,0.85925543308258,0.369786441326141,-20.7760009765625,0.513765335083008,9.70365619659424,37.5370712280273,16.6963443756104,27.5802917480469,0.245679840445518
InChI%3D1S%2FC12H8Cl6O%2Fc13-8-9%2814%2911%2816%295-3-1-2%286-7%283%2919-6%294%285%2910%288%2C15%2912%2811%2C17%2918%2Fh2-7H%2C1H2,5.63003253936768,-29.6666622161865,1.0,475.214538574219,0.916265368461609,0.392125964164734,-57.200553894043,0.291356205940247,13.1816558837891,68.0558700561523,40.3363456726074,9.58360576629639,0.181461408734322
InChI%3D1S%2FC14H8Cl4%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2918%2910-3-7-12%2816%298-4-10%2Fh1-8H,5.603431224823,-17.5832462310791,0.0,507.389251708984,1.0,0.285573095083237,-34.654354095459,0.151251628994942,10.4256563186646,45.6980094909668,38.6943435668945,10.6438302993774,0.206479996442795
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InChI%3D1S%2FC16H14Cl2O3%2Fc1-2-21-15%2819%2916%2820%2C11-3-7-13%2817%298-4-11%2912-5-9-14%2818%2910-6-12%2Fh3-10%2C20H%2C2H2%2C1H3,15.2468404769897,-25.1717205047607,3.0,630.13037109375,0.914904475212097,0.894731879234314,-36.5475463867188,0.230252236127853,19.0188980102539,58.6848754882812,44.261100769043,3.37702083587646,0.188046604394913
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InChI%3D1S%2FC3H5Cl%2Fc1-2-3-4%2Fh2-3H%2C1H3,1.55308365821838,-3.43881559371948,0.0,259.740264892578,1.0,0.142657652497292,-13.2394399642944,0.547146081924438,5.88603496551514,19.2188110351562,10.7939653396606,43.3073654174805,0.3219895362854
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InChI%3D1S%2FC5H10N2O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H2,2.85209488868713,-2.23121619224548,1.0,322.386016845703,1.0,0.348809093236923,-6.92094564437866,0.387785345315933,12.55006980896,15.7677774429321,18.4699306488037,1.97587132453918,0.107013434171677
InChI%3D1S%2FC6H12N3PS%2Fc11-10%287-1-2-7%2C8-3-4-8%299-5-6-9%2Fh1-6H2,4.8677134513855,-2.09647727012634,3.0,370.490356445312,0.955053746700287,0.612274587154388,-5.40432024002075,0.326152205467224,25.3984832763672,17.9523601531982,28.3915157318115,0.230543419718742,0.157511442899704
InChI%3D1S%2FC17H17ClO3%2Fc1-17%282%2C16%2819%2920%2921-11-12-3-5-13%286-4-12%2914-7-9-15%2818%2910-8-14%2Fh3-10H%2C11H2%2C1-2H3%2C%28H%2C19%2C20%29,31.0349903106689,-25.2467308044434,3.0,657.15625,0.865683197975159,0.933190286159515,-33.2579498291016,0.226218432188034,21.8785190582275,74.1408767700195,45.841480255127,0.618474662303925,0.182699471712112
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,1.49313461780548,-2.87800717353821,0.0,221.852035522461,1.0,0.11780920624733,-12.9726419448853,0.631549954414368,3.69962096214294,19.7029590606689,7.70037889480591,49.3531455993652,0.369666755199432
InChI%3D1S%2FC2H5Cl%2Fc1-2-3%2Fh2H2%2C1H3,1.00709462165833,-2.77218461036682,0.0,215.069152832031,1.0,0.139355197548866,-12.8897361755371,0.790209472179413,5.88603496551514,17.5723915100098,9.03396511077881,57.3295783996582,0.226532354950905
InChI%3D1S%2FC2H5Br%2Fc1-2-3%2Fh2H2%2C1H3,0.966740310192108,-2.62962055206299,0.0,221.862640380859,1.0,0.117376305162907,-11.8524713516235,0.74269026517868,6.75603485107422,16.2098541259766,9.9039649963379,59.5255889892578,0.234540984034538
InChI%3D1S%2FC11H11N3O3%2Fc12-10%2815%296-9-11%2816%2917-13-14%289%297-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H2-%2C12%2C13%2C15%2C16%29%2Fp%2B1,12.4899406433105,-18.1392192840576,4.0,321.7607421875,0.699224293231964,1.1844334602356,-39.4186782836914,0.190218016505241,18.3141040802002,66.5607986450195,35.0678939819336,3.82453846931458,0.114248722791672
InChI%3D1S%2FC7H9N%2Fc1-6-3-2-4-7%288%295-6%2Fh2-5H%2C8H2%2C1H3,4.05230569839478,-2.81713485717773,1.0,278.651947021484,0.928915679454803,0.436849296092987,-9.39121627807617,0.50722873210907,9.17886257171631,22.9000053405762,19.4211368560791,10.8159217834473,0.208133935928345
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,3.32244229316711,-8.83170795440674,0.0,367.008819580078,1.0,0.211629599332809,-24.0640239715576,0.449470728635788,7.39924192428589,33.1167831420898,13.64075756073,31.072717666626,0.199925646185875
InChI%3D1S%2FC12H12N2O%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,14.0902719497681,-12.6454105377197,2.0,426.892517089844,0.854695737361908,0.812003314495087,-25.317798614502,0.258128225803375,13.7144842147827,53.5284042358398,32.1235160827637,3.52857542037964,0.103372484445572
InChI%3D1S%2FC7H6O%2Fc8-6-7-4-2-1-3-5-7%2Fh1-6H,5.36248302459717,-5.56108283996582,1.0,264.247833251953,0.848013162612915,0.374333441257477,-17.8463954925537,0.507710754871368,7.51724195480347,35.0554504394531,17.1227588653564,24.0453586578369,0.255588263273239
InChI%3D1S%2FC10H8Cl8%2Fc1-4-7%282-11%2C3-12%299%2816%296%2814%295%2813%298%284%2C15%2910%289%2C17%2918%2Fh5-6H%2C1-3H2,2.19376945495605,-25.4771900177002,0.0,450.780578613281,1.0,0.275977373123169,-56.5179405212402,0.124163895845413,12.105655670166,61.3845443725586,40.3743438720703,6.09553146362305,0.163230746984482
InChI%3D1S%2FC22H28O3%2Fc1-4-22%2825-14%282%2923%2912-10-20-19-7-5-15-13-16%2824%296-8-17%2815%2918%2819%299-11-21%2820%2C22%293%2Fh1%2C13%2C17-20H%2C5-12H2%2C2-3H3,15.3669462203979,-27.3650093078613,3.0,624.693176269531,0.874079585075378,1.0212504863739,-38.2895088195801,0.189779549837112,34.4417953491211,59.7911605834961,59.7962036132812,0.416162371635437,0.166522175073624
InChI%3D1S%2FC7H10N2OS%2Fc1-2-3-5-4-6%2810%299-7%2811%298-5%2Fh4H%2C2-3H2%2C1H3%2C%28H2%2C8%2C9%2C10%2C11%29,9.18187618255615,-14.1195297241211,2.0,348.504669189453,0.792805850505829,0.639615893363953,-32.1202201843262,0.344647526741028,15.8520698547363,53.0078735351562,24.8899307250977,17.7949047088623,0.219496220350266
InChI%3D1S%2FC24H51O4P%2Fc1-7-13-16-22%2810-4%2919-26-29%2825%2C27-20-23%2811-5%2917-14-8-2%2928-21-24%2812-6%2918-15-9-3%2Fh22-24H%2C7-21H2%2C1-6H3,23.5716381072998,-34.1452217102051,4.0,1042.19934082031,0.947360515594482,1.34899187088013,-31.038049697876,0.132349222898483,69.9395599365234,52.4646987915039,83.0844421386719,0.633218109607697,0.212210521101952
InChI%3D1S%2FC8H14O2%2Fc1-4-5-10-8%289%296-7%282%293%2Fh4%2C7H%2C1%2C5-6H2%2C2-3H3,11.8813238143921,-17.4706420898438,2.0,522.933288574219,0.881515502929688,0.573686182498932,-29.4504890441895,0.343967795372009,18.178897857666,49.4789924621582,25.0191020965576,5.33871793746948,0.289350479841232
InChI%3D1S%2FC10H9Cl7%2Fc1-4-6%282%2C3%298%2813%295%2811%297%284%2C12%299%2814%2C15%2910%288%2C16%2917%2Fh5H%2C1H2%2C2-3H3,3.17425656318665,-24.2581176757812,0.0,502.085906982422,1.0,0.375558733940125,-48.3146781921387,0.130952432751656,12.778862953186,54.6368141174316,38.8611373901367,5.72228908538818,0.19543331861496
InChI%3D1S%2FC10H6Cl8%2Fc11-3-1-2-4%285%283%2912%299%2816%297%2814%296%2813%298%282%2C15%2910%289%2C17%2918%2Fh2-5H%2C1H2,3.45178771018982,-31.7964992523193,0.0,528.153137207031,1.0,0.269523441791534,-60.2031784057617,0.13970097899437,9.9192419052124,66.7387619018555,39.0407562255859,7.44346570968628,0.191200703382492
InChI%3D1S%2FC12H9N%2Fc1-3-7-11-9%285-1%2910-6-2-4-8-12%2810%2913-11%2Fh1-8%2C13H,6.73013544082642,-4.53280687332153,1.0,403.745544433594,0.97164809703827,0.416870027780533,-10.9085855484009,0.372646331787109,10.065655708313,27.1052303314209,27.5543441772461,4.39013624191284,0.193317487835884
InChI%3D1S%2FC13H11ClO%2Fc14-12-6-7-13%2815%2911%289-12%298-10-4-2-1-3-5-10%2Fh1-7%2C9%2C15H%2C8H2,12.1579074859619,-18.9743900299072,0.0,466.752471923828,0.855045020580292,0.512726366519928,-34.7592353820801,0.381714940071106,12.4452772140503,57.0313377380371,33.1967239379883,21.067626953125,0.230868622660637
InChI%3D1S%2FC8H11NO%2Fc1-6-3-4-8%2810-2%297%289%295-6%2Fh3-5H%2C9H2%2C1-2H3,6.93739652633667,-5.40053415298462,1.0,353.639373779297,0.90569806098938,0.676268935203552,-13.8311901092529,0.402958989143372,13.2812767028809,31.5984058380127,23.316722869873,6.5297384262085,0.144185394048691
InChI%3D1S%2FC4H8N2O%2Fc1-3-5-6%282%294-7%2Fh3-4H%2C1-2H3,3.749098777771,-5.33044099807739,3.0,218.431365966797,0.730886578559875,0.488572031259537,-17.8360271453857,0.428994536399841,11.6836557388306,30.3807735443115,15.3763437271118,22.0644035339355,0.316717892885208
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,2.82270932197571,-2.88318061828613,1.0,255.99739074707,0.910370945930481,0.359091281890869,-10.2530879974365,0.874144494533539,10.6616563796997,20.291130065918,13.1763439178467,22.031759262085,0.129341155290604
InChI%3D1S%2FC19H20N2O2%2Fc1-2-3-14-17-18%2822%2920%2815-10-6-4-7-11-15%2921%2819%2817%2923%2916-12-8-5-9-13-16%2Fh4-13%2C17H%2C2-3%2C14H2%2C1H3,48.5280838012695,-35.8459243774414,4.0,871.980834960938,0.851788699626923,0.968860268592834,-35.0158500671387,0.177294686436653,26.4201393127441,82.4201889038086,50.5798606872559,4.98351240158081,0.149024114012718
InChI%3D1S%2FC18H16N2O7S2%2Fc1-10-3-6-15%2811%282%297-10%2919-20-17-14-9-13%2828%2822%2C23%2924%295-4-12%2814%298-16%2818%2817%2921%2929%2825%2C26%2927%2Fh3-9%2C19H%2C1-2H3%2C%28H%2C22%2C23%2C24%29%28H%2C25%2C26%2C27%29,11.2674770355225,-16.1209545135498,2.0,622.858642578125,0.907701969146729,0.803793609142303,-23.4933280944824,0.307637065649033,31.5677967071533,39.9136047363281,53.7142028808594,2.24285554885864,0.164839565753937
InChI%3D1S%2FC6H10N6O%2Fc1-12%282%2911-10-6-4%285%287%2913%298-3-9-6%2Fh3H%2C1-2H3%2C%28H2%2C7%2C13%29%28H%2C8%2C9%29,12.2920713424683,-15.0127582550049,7.0,433.878204345703,0.819915115833282,1.2285418510437,-28.3701438903809,0.186314940452576,18.9028987884521,51.5989112854004,27.2971019744873,1.27857077121735,0.139759227633476
InChI%3D1S%2FC10H12O2%2Fc1-3-10%2811%298-4-6-9%2812-2%297-5-8%2Fh3-7%2C10-11H%2C1H2%2C2H3,8.2510986328125,-8.58215236663818,1.0,342.233917236328,0.834671914577484,0.753892004489899,-20.9309520721436,0.356545984745026,15.0344839096069,41.054500579834,27.2055168151855,8.69184589385986,0.196094557642937
InChI%3D1S%2FC12H19N3O%2Fc1-9%282%2915-12%2816%2911-6-4-10%285-7-11%298-14-13-3%2Fh4-7%2C9%2C13-14H%2C8H2%2C1-3H3%2C%28H%2C15%2C16%29,12.2245235443115,-11.7067575454712,4.0,480.269897460938,0.868405878543854,1.00910973548889,-21.1677169799805,0.198432177305222,22.3889331817627,43.2716369628906,37.8910675048828,8.62361431121826,0.16689071059227
InChI%3D1S%2FC19H30O5%2Fc1-3-5-7-20-8-9-21-10-11-22-14-17-13-19-18%2823-15-24-19%2912-16%2817%296-4-2%2Fh12-13H%2C3-11%2C14-15H2%2C1-2H3,23.1345329284668,-27.0488910675049,3.0,767.116271972656,0.912683546543121,1.51578378677368,-32.1816635131836,0.175373822450638,42.3762092590332,59.706184387207,57.4537887573242,0.983906090259552,0.07382932305336
InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,12.9843969345093,-22.3191413879395,4.0,717.107421875,0.910731792449951,1.40089976787567,-28.3454761505127,0.160772353410721,51.6626930236816,44.8357582092285,69.9333038330078,1.31406223773956,0.13330814242363
InChI%3D1S%2FC14H16N2%2Fc1-9-7-11%283-5-13%289%2915%2912-4-6-14%2816%2910%282%298-12%2Fh3-8H%2C15-16H2%2C1-2H3,10.3098564147949,-8.03087139129639,2.0,458.761749267578,0.923790276050568,0.751907587051392,-16.1714458465576,0.281612873077393,16.1713123321533,36.9319953918457,37.5086898803711,5.3165717124939,0.115643985569477
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,3.36685037612915,-4.30956888198853,2.0,245.697937011719,0.823089599609375,0.527976810932159,-14.4370822906494,0.441959112882614,11.6196556091309,25.7160530090332,15.7383441925049,2.24039578437805,0.403482526540756
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,3.49985909461975,-7.14490652084351,0.0,349.296936035156,1.0,0.173105746507645,-20.4551086425781,0.324440598487854,5.21282815933228,30.47483253479,17.5871715545654,23.0162525177002,0.180951297283173
InChI%3D1S%2FC4H12N2%2Fc1-2-3-4-6-5%2Fh6H%2C2-5H2%2C1H3,5.86068677902222,-3.01395845413208,2.0,306.096313476562,0.91174590587616,0.585780084133148,-8.97745037078857,0.392471015453339,11.7984838485718,26.4342346191406,17.2415161132812,8.23016834259033,0.203650787472725
InChI%3D1S%2FC5H6O2%2Fc6-4-5-2-1-3-7-5%2Fh1-3%2C6H%2C4H2,,,1.0,,,,,,8.47524166107178,,14.4047584533691,,
InChI%3D1S%2FC6H15NO3%2Fc8-4-1-7%282-5-9%293-6-10%2Fh8-10H%2C1-6H2,8.86061382293701,-12.2012147903442,4.0,224.978378295898,0.610701620578766,1.14147591590881,-33.1200790405273,0.266599297523499,18.3781051635742,57.1721305847168,24.0678958892822,9.35389232635498,0.141803056001663
InChI%3D1S%2FC4H8Cl2O%2Fc5-1-3-7-4-2-6%2Fh1-4H2,4.4136643409729,-10.4044427871704,1.0,354.280426025391,0.971495747566223,0.414837747812271,-28.5307102203369,0.524487435817719,11.5016555786133,40.6337127685547,17.5363445281982,5.45193433761597,0.100713536143303
InChI%3D1S%2FC18H12O6%2Fc1-21-11-7-12-13%288-5-6-22-18%288%2924-12%2917-15%2811%2916%2820%2914-9%2819%293-2-4-10%2814%2923-17%2Fh2-8%2C18-19H%2C1H3,19.6022453308105,-24.1424922943115,2.0,464.959014892578,0.765946447849274,1.42935216426849,-39.7709350585938,0.170732736587524,21.7404842376709,72.0625305175781,44.4935150146484,4.23990297317505,0.103427432477474
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,2.90120434761047,-7.8205533027649,0.0,342.705017089844,1.0,0.191223666071892,-22.8200721740723,0.254386872053146,6.048828125,31.2856750488281,18.1111717224121,18.0465488433838,0.246834740042686
InChI%3D1S%2FC15H12N2O2%2Fc18-13-15%2817-14%2819%2916-13%2C11-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H%2C%28H2%2C16%2C17%2C18%2C19%29,17.970531463623,-17.3838157653809,4.0,382.603790283203,0.718016028404236,0.984959959983826,-32.6234550476074,0.204854264855385,15.7584838867188,66.3479766845703,38.2055168151855,3.38956379890442,0.156459599733353
InChI%3D1S%2FC10H10N2%2Fc11-9-5-1-3-7-8%289%294-2-6-10%287%2912%2Fh1-6H%2C11-12H2,7.39057064056396,-5.92487525939941,2.0,330.932250976562,0.89352023601532,0.623914182186127,-15.9972200393677,0.329637408256531,9.61207008361816,35.951831817627,26.4679298400879,6.15526676177979,0.135505944490433
InChI%3D1S%2FC8H6N4O4S%2Fc13-4-9-11-8-10-5%283-17-8%296-1-2-7%2816-6%2912%2814%2915%2Fh1-4H%2C%28H%2C9%2C13%29%28H%2C10%2C11%29,5.99699735641479,-6.69515705108643,4.0,357.782409667969,0.875317454338074,0.880432844161987,-16.3797550201416,0.339600324630737,13.9912424087524,31.051456451416,28.5887584686279,3.81054401397705,0.258689552545547
InChI%3D1S%2FC11H16N4O4%2Fc16-8-4-14%285-9%2817%2912-8%292-1-3-15-6-10%2818%2913-11%2819%297-15%2Fh1-7H2%2C%28H%2C12%2C16%2C17%29%28H%2C13%2C18%2C19%29,19.0809078216553,-28.4670639038086,8.0,314.721649169922,0.585782051086426,1.39884984493256,-52.9848976135254,0.156540989875793,26.0073127746582,88.499626159668,37.6366882324219,3.08946990966797,0.118181943893433
InChI%3D1S%2FC10H14N2O2%2Fc1-3-14-10-5-4-8%286-9%2810%2911%2912-7%282%2913%2Fh4-6H%2C3%2C11H2%2C1-2H3%2C%28H%2C12%2C13%29,17.9671764373779,-16.858528137207,3.0,583.164245605469,0.877720534801483,0.993371188640594,-25.3737735748291,0.259790599346161,17.8808975219727,52.4161720275879,30.7391014099121,7.79066371917725,0.163485750555992
InChI%3D1S%2FC6H8N2O%2Fc7-4-1-2-6%289%295%288%293-4%2Fh1-3%2C9H%2C7-8H2,7.03861570358276,-7.7138409614563,2.0,227.30158996582,0.715358316898346,0.694412469863892,-24.2768211364746,0.339764535427094,7.42565584182739,46.4285926818848,18.8963432312012,10.5856628417969,0.206305131316185
InChI%3D1S%2FC7H6O3%2Fc8-5-1-2-6-7%283-5%2910-4-9-6%2Fh1-3%2C8H%2C4H2,6.96487379074097,-9.52967929840088,0.0,199.984588623047,0.616245925426483,0.68485951423645,-29.3653926849365,0.344112575054169,10.3912420272827,50.8274230957031,18.7267570495605,12.0147199630737,0.207999840378761
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InChI%3D1S%2FC12H14N4%2Fc13-9-3-1-7%285-11%289%2915%298-2-4-10%2814%2912%2816%296-8%2Fh1-6H%2C13-16H2,15.4738569259644,-15.5344905853271,4.0,413.183471679688,0.818923056125641,0.994676649570465,-30.7891120910645,0.201304972171783,12.6648979187012,61.4580497741699,34.8551025390625,3.81822514533997,0.0829052925109863
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.571732997894287,-5.42143869400024,0.0,232.009658813477,0.998376071453094,0.0357431247830391,-23.3293495178223,0.36738058924675,3.22320699691772,25.7896118164062,9.83679294586182,24.4497299194336,0.710292398929596
InChI%3D1S%2FC7H7NO3%2Fc1-11-7-5-3-2-4-6%287%298%289%2910%2Fh2-5H%2C1H3,4.91756772994995,-7.18139028549194,0.0,363.753234863281,0.967431008815765,0.443527609109879,-19.0994853973389,0.445908278226852,10.8244485855103,32.1781539916992,20.4935512542725,5.46055316925049,0.201315388083458
InChI%3D1S%2FC7H9NO%2Fc1-9-7-5-3-2-4-6%287%298%2Fh2-5H%2C8H2%2C1H3,6.13793754577637,-4.35314178466797,1.0,303.190093994141,0.902211904525757,0.631585299968719,-12.9537744522095,0.413690388202667,11.0948629379272,31.218620300293,20.2231369018555,5.43124055862427,0.148024991154671
InChI%3D1S%2FC7H8N2O2%2Fc8-9-6-3-1-5%282-4-6%297%2810%2911%2Fh1-4%2C9H%2C8H2%2C%28H%2C10%2C11%29,11.1318836212158,-24.0537014007568,4.0,224.213729858398,0.501094460487366,0.579709827899933,-53.7575263977051,0.259614020586014,8.3836555480957,78.6361312866211,21.4583435058594,7.20867490768433,0.230241656303406
InChI%3D1S%2FCCl4%2Fc2-1%283%2C4%295,1.54073059558868,-7.99923610687256,0.0,285.407409667969,0.954059720039368,0.0172165986150503,-26.7398414611816,0.25,1.67999994754791,31.890193939209,10.4799995422363,18.6903820037842,1.0
InChI%3D1S%2FC4H8O2%2Fc1-2-6-4-3-5-1%2Fh1-4H2,3.01587009429932,-4.17489051818848,2.0,204.203659057617,0.820655167102814,0.617079794406891,-16.7780818939209,0.5,12.5776557922363,28.8982830047607,13.978343963623,11.1637153625488,0.093886747956276
InChI%3D1S%2FC18H22O5%2Fc1-12-6-5-8-13%2819%297-3-2-4-9-15-16%2818%2822%2923-12%2910-14%2820%2911-17%2815%2921%2Fh4%2C9-12%2C20-21H%2C2-3%2C5-8H2%2C1H3,14.8731784820557,-28.1449375152588,3.0,425.780639648438,0.698520660400391,1.32509851455688,-46.1735877990723,0.186586499214172,27.8825531005859,70.5739974975586,50.359447479248,6.45623254776001,0.152121692895889
InChI%3D1S%2FC12H10Cl2N2%2Fc13-9-5-7%281-3-11%289%2915%298-2-4-12%2816%2910%2814%296-8%2Fh1-6H%2C15-16H2,8.91666126251221,-15.2085580825806,2.0,433.977935791016,0.915956318378448,0.506406188011169,-32.0992698669434,0.264956295490265,10.4520702362061,50.9188270568848,34.3479309082031,5.32206010818481,0.10936301201582
InChI%3D1S%2FC11H10N4%2Fc1-7-3-2-6-15-10%287%2913-8-4-5-9%2812%2914-11%288%2915%2Fh2-6H%2C1H3%2C%28H2%2C12%2C14%29,7.7044243812561,-6.13406085968018,4.0,373.883605957031,0.885220110416412,1.12503337860107,-14.5232210159302,0.225942447781563,25.1641407012939,32.7644920349121,37.0958595275879,0.838473856449127,0.143753379583359
InChI%3D1S%2FC22H14%2Fc1-3-7-19-15%285-1%299-11-17-14-22-18%2813-21%2817%2919%2912-10-16-6-2-4-8-20%2816%2922%2Fh1-14H,10.0373754501343,-7.00373077392578,0.0,552.595642089844,1.0,0.461186438798904,-12.674241065979,0.0701382607221603,15.3048982620239,30.8382930755615,48.055103302002,1.22860479354858,0.0722237750887871
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,0.57965362071991,-5.18686151504517,0.0,234.43798828125,0.997591197490692,0.0346458181738853,-22.0713691711426,0.406662255525589,4.09320688247681,24.5379390716553,10.7067928314209,26.4916324615479,0.706184029579163
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,12.2128658294678,-22.1745510101318,2.0,289.432250976562,0.604802012443542,0.809835970401764,-46.3362770080566,0.22842188179493,10.6616563796997,71.8564682006836,33.1823425292969,5.78962469100952,0.138346612453461
InChI%3D1S%2FC2H4N2O2%2Fc5-1-3-4-2-6%2Fh1-2H%2C%28H%2C3%2C5%29%28H%2C4%2C6%29,10.1948480606079,-9.59556007385254,4.0,149.415130615234,0.482607185840607,0.595449268817902,-30.9934234619141,0.363286316394806,5.69282817840576,63.9225311279297,9.99117183685303,12.9428224563599,0.227760478854179
InChI%3D1S%2FC17H21N3%2Fc1-19%282%2915-9-5-13%286-10-15%2917%2818%2914-7-11-16%2812-8-14%2920%283%294%2Fh5-12%2C18H%2C1-4H3,15.5950775146484,-11.4908800125122,3.0,637.915100097656,0.941245913505554,0.833107352256775,-16.9548320770264,0.235096111893654,26.9173469543457,39.9654235839844,47.2226524353027,7.04186248779297,0.147186368703842
InChI%3D1S%2FC10H13NO2%2Fc1-3-13-10-6-4-9%285-7-10%2911-8%282%2912%2Fh4-7H%2C3H2%2C1-2H3%2C%28H%2C11%2C12%29,8.20695400238037,-7.66364431381226,2.0,366.512969970703,0.83649754524231,0.841689109802246,-17.4908409118652,0.319197446107864,17.4476909637451,36.2216873168945,28.9723091125488,8.04498672485352,0.200870364904404
InChI%3D1S%2FC12H11N3%2Fc1-7-12-8-4-2-3-5-9%288%2915-10%2812%296-11%2813%2914-7%2Fh2-6%2C15H%2C1H3%2C%28H2%2C13%2C14%29,11.4059000015259,-10.5554609298706,3.0,436.613830566406,0.889851808547974,0.760411560535431,-21.5128231048584,0.255763560533524,17.7181053161621,44.758903503418,34.4218940734863,9.18255519866943,0.164105772972107
InChI%3D1S%2FC4H10N2O%2Fc1-2-3-6%285%294-7%2Fh4H%2C2-3%2C5H2%2C1H3,5.38604831695557,-6.27899742126465,3.0,260.66943359375,0.783209145069122,0.610721826553345,-18.8659191131592,0.338021546602249,11.8900699615479,35.0488739013672,16.7099304199219,13.9776344299316,0.241918325424194
InChI%3D1S%2FC8H6N4O4%2Fc9-8-10-6%2811-16-8%293-1-5-2-4-7%2815-5%2912%2813%2914%2Fh1-4H%2C%28H2%2C9%2C10%2C11%29,16.5095863342285,-21.1804275512695,2.0,398.968536376953,0.763765037059784,0.7613804936409,-40.5467300415039,0.185972943902016,13.8336563110352,72.1518402099609,27.0223445892334,1.74248206615448,0.152077406644821
InChI%3D1S%2FC6H6ClN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,5.69749927520752,-6.15897226333618,1.0,328.130493164062,0.94001030921936,0.344004452228546,-17.6438884735107,0.51353257894516,6.31924200057983,33.9657745361328,17.8407573699951,10.7537202835083,0.210716232657433
InChI%3D1S%2FC12H11ClN2O5S%2Fc13-9-5-10%2815-6-7-2-1-3-20-7%298%2812%2816%2917%294-11%289%2921%2814%2C18%2919%2Fh1-5%2C15H%2C6H2%2C%28H%2C16%2C17%29%28H2%2C14%2C18%2C19%29,8.19378757476807,-13.2819709777832,6.0,395.637847900391,0.862502038478851,0.483418703079224,-28.9550838470459,0.311814188957214,21.7952766418457,46.8177795410156,39.7447242736816,10.887020111084,0.210690677165985
InChI%3D1S%2FC15H15N3O2%2Fc1-10-3-8-15%2820%2914%289-10%2918-17-13-6-4-12%285-7-13%2916-11%282%2919%2Fh3-9%2C17H%2C1-2H3%2C%28H%2C16%2C19%29,15.5510540008545,-19.9485149383545,5.0,481.873260498047,0.801854491233826,0.989859879016876,-33.1950492858887,0.221474170684814,19.3361053466797,59.0725631713867,41.3058967590332,7.43003797531128,0.139373287558556
InChI%3D1S%2FC8H10N2O%2Fc1-7%2811%299-10-8-5-3-2-4-6-8%2Fh2-6%2C10H%2C1H3%2C%28H%2C9%2C11%29,10.7107343673706,-6.15492248535156,3.0,516.706420898438,0.974125146865845,0.864621460437775,-11.6036195755005,0.259100258350372,28.3309326171875,31.7961196899414,43.5090675354004,1.13703870773315,0.0917294695973396
InChI%3D1S%2FC4H6Cl2%2Fc5-3-1-2-4-6%2Fh1-2H%2C3-4H2,4.87775611877441,-10.2943706512451,0.0,386.349609375,1.0,0.259851306676865,-26.6452217102051,0.359306991100311,7.39924192428589,39.2704582214355,15.4007577896118,26.5011253356934,0.142974570393562
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,3.43115949630737,-5.15152788162231,0.0,329.852386474609,1.0,0.244226023554802,-15.61767578125,0.254671931266785,6.72203493118286,26.0197811126709,16.5979652404785,11.4158554077148,0.254047274589539
InChI%3D1S%2FC6H3Cl3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,5.02264165878296,-14.00452709198,0.0,306.240386962891,0.828292429447174,0.220168143510818,-37.878231048584,0.46854367852211,4.53962087631226,51.4630355834961,19.9023780822754,14.197582244873,0.286295801401138
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,0.630564510822296,-7.52318143844604,0.0,261.145935058594,0.959777534008026,0.017034687101841,-27.649600982666,0.25,1.67999994754791,29.9670848846436,12.2399997711182,16.1352195739746,0.5
InChI%3D1S%2FC4H10O%2Fc1-4%282%2C3%295%2Fh5H%2C1-3H3,3.25757646560669,-5.57488584518433,1.0,252.501098632812,0.79797500371933,0.381706267595291,-17.6182193756104,0.780284762382507,10.9320697784424,27.9130840301514,14.5099296569824,32.8435592651367,0.421008199453354
InChI%3D1S%2FC13H14Cl2O3%2Fc1-12%282%2C11%2816%2917%2918-9-5-3-8%284-6-9%2910-7-13%2810%2C14%2915%2Fh3-6%2C10H%2C7H2%2C1-2H3%2C%28H%2C16%2C17%29,20.6448974609375,-25.058744430542,2.0,621.797302246094,0.895229160785675,0.803556084632874,-36.0781860351562,0.224032878875732,19.0188980102539,65.8015594482422,38.9811019897461,1.07187390327454,0.198114201426506
InChI%3D1S%2FC3H4O2%2Fc4-3-1-2-5-3%2Fh1-2H2,5.50027227401733,-7.24417495727539,2.0,142.621109008789,0.509329438209534,0.391793340444565,-25.8704452514648,0.542436063289642,7.24682807922363,45.513053894043,9.55117225646973,18.2903900146484,0.454169511795044
InChI%3D1S%2FC2H4N4%2Fc3-2-4-1-5-6-2%2Fh1H%2C%28H3%2C3%2C4%2C5%2C6%29,9.15402030944824,-8.43781185150146,4.0,230.564193725586,0.722816228866577,0.64975243806839,-26.4524459838867,0.288775503635406,7.21924209594727,55.1501998901367,11.9207582473755,16.4234256744385,0.196890890598297
InChI%3D1S%2FC10H17Cl2NOS%2Fc1-7%282%2913%288%283%294%2910%2814%2915-6-9%2812%295-11%2Fh5%2C7-8H%2C6H2%2C1-4H3,6.12671327590942,-17.0456619262695,2.0,535.135864257812,0.949013948440552,0.551215171813965,-30.2289047241211,0.259790331125259,24.6425189971924,41.0940628051758,38.0974807739258,6.643883228302,0.25451523065567
InChI%3D1S%2FC14H14ClN3O2S%2Fc1-8-4-3-5-10%289%288%292%2916-12-6-11%2815%2917-14%2818-12%2921-7-13%2819%2920%2Fh3-6H%2C7H2%2C1-2H3%2C%28H%2C19%2C20%29%28H%2C16%2C17%2C18%29,12.9946613311768,-28.417797088623,5.0,460.402862548828,0.773652136325836,1.0676885843277,-47.7527236938477,0.171673163771629,25.9757251739502,69.5886993408203,46.6262741088867,8.74163341522217,0.139542371034622
InChI%3D1S%2FC17H22N2O%2Fc1-17%2820-14-13-19%282%293%2C15-9-5-4-6-10-15%2916-11-7-8-12-18-16%2Fh4-12H%2C13-14H2%2C1-3H3,11.0860786437988,-4.76421785354614,3.0,518.588134765625,0.974678754806519,1.11257553100586,-8.9542760848999,0.254213362932205,29.2665538787842,29.790397644043,47.5914459228516,0.781888484954834,0.0930694490671158
InChI%3D1S%2FC6H6ClN%2Fc7-4-6-2-1-3-8-5-6%2Fh1-3%2C5H%2C4H2,3.68930435180664,-6.71723222732544,1.0,295.770111083984,0.913077473640442,0.321831226348877,-20.7368946075439,0.489779651165009,8.29924201965332,32.1262130737305,17.8407573699951,13.7904930114746,0.155686259269714
InChI%3D1S%2FC6H8N4O3S%2Fc1-2-7-5%2811%299-6-8-3-4%2814-6%2910%2812%2913%2Fh3H%2C2H2%2C1H3%2C%28H2%2C7%2C8%2C9%2C11%29,9.9344244003296,-14.2171487808228,4.0,409.121551513672,0.838681280612946,0.772051215171814,-29.14453125,0.243494555354118,15.5816564559937,49.5096664428711,25.6003437042236,5.67237854003906,0.160020217299461
InChI%3D1S%2FC6H6Cl2N2%2Fc7-4-1-3%289%292-5%288%296%284%2910%2Fh1-2H%2C9-10H2,6.24378967285156,-10.2783155441284,2.0,323.700836181641,0.893356144428253,0.426709890365601,-28.3663024902344,0.33808359503746,6.07924222946167,45.5980415344238,21.1207580566406,6.98012638092041,0.138910114765167
InChI%3D1S%2FC16H15NO2%2Fc17-15-11-5-4-10-14%2815%2916%2818%2919-12-6-9-13-7-2-1-3-8-13%2Fh1-11H%2C12%2C17H2,12.7692222595215,-10.847225189209,3.0,464.954345703125,0.889669835567474,1.0287082195282,-20.7556915283203,0.202907934784889,18.6121044158936,45.1890411376953,40.865894317627,0.173357635736465,0.194654867053032
InChI%3D1S%2FC12H9NO2%2Fc14-13%2815%2911-7-6-9-5-4-8-2-1-3-10%2811%2912%288%299%2Fh1-3%2C6-7H%2C4-5H2,5.87401247024536,-7.38663768768311,0.0,459.908813476562,1.0,0.414024770259857,-16.061092376709,0.1916214376688,13.2812767028809,28.833215713501,31.1587238311768,8.81331539154053,0.196880087256432
InChI%3D1S%2FC6H11N2O4PS3%2Fc1-10-5-7-8%286%289%2916-5%294-15-13%2814%2C11-2%2912-3%2Fh4H2%2C1-3H3,19.421781539917,-18.8080062866211,6.0,531.208129882812,0.84122347831726,1.30741631984711,-29.7844390869141,0.206955119967461,30.8576908111572,60.5408554077148,36.96630859375,7.08440399169922,0.162674844264984
InChI%3D1S%2FC12H12N2S%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8H%2C13-14H2,12.1485319137573,-11.1674365997314,2.0,445.544952392578,0.900205969810486,0.657613277435303,-22.5633640289307,0.286995559930801,14.078483581543,47.1089935302734,34.2215156555176,6.12821960449219,0.117761731147766
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InChI%3D1S%2FC2Cl2%2Fc3-1-2-4,3.08184933662415,-3.81453466415405,0.0,323.579528808594,1.0,0.0588680058717728,-11.7885541915894,0.5,0.839999973773956,21.3127937316895,7.88000011444092,42.0889625549316,0.5
InChI%3D1S%2FC5H10Br2O2%2Fc6-1-5%282-7%2C3-8%294-9%2Fh8-9H%2C1-4H2,5.47674131393433,-12.9022397994995,2.0,254.347076416016,0.733416676521301,0.534952044487,-37.2039604187012,0.367468804121017,13.5120697021484,52.9962921142578,23.1719303131104,10.0883502960205,0.195151627063751
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InChI%3D1S%2FC8H15N3O7%2Fc1-11%2810-18%298%2817%299-4%282-12%296%2815%297%2816%295%2814%293-13%2Fh2%2C4-7%2C13-16H%2C3H2%2C1H3%2C%28H%2C9%2C17%29,15.2779817581177,-37.0902290344238,8.0,250.015655517578,0.480477005243301,1.4062317609787,-71.2795486450195,0.148254826664925,20.2941055297852,100.640586853027,32.9958953857422,5.02855587005615,0.0891048386693001
InChI%3D1S%2FC7H3Cl5O%2Fc1-13-7-5%2811%293%289%292%288%294%2810%296%287%2912%2Fh1H3,4.05842638015747,-16.7114696502686,0.0,403.966552734375,0.96740049123764,0.286591053009033,-40.0198554992676,0.354042232036591,7.29562091827393,49.7387886047363,26.0223789215088,4.81954050064087,0.135009005665779
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InChI%3D1S%2FC6H12N2%2Fc1-3-5-8%287%296-4-2%2Fh3-4H%2C1-2%2C5-7H2,7.08625745773315,-5.67745876312256,2.0,368.480499267578,0.944440424442291,0.604957461357117,-14.5517101287842,0.310662299394608,13.118483543396,32.7142677307129,20.7615165710449,4.98661947250366,0.159336507320404
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