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

SMILES,DPSA-3,khs.dsssP,TPSA,MDEO-11,VP-3,BCUTw-1h,VP-4,TopoPSA,VP-5,ATSm1,ATSc3,RPSA,khs.dO,VP-6,ATSm2,ATSc4,ALogP,Wlambda2.unity,BCUTc-1l,MolecularWeight,RHSA,ALogp2,Weta3.unity,VP-0,PPSA-3,VPC-4,Kier3,VPC-5,VC-3,FPSA-3
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InChI%3D1S%2FC3H8O3%2Fc4-1-3%286%292-5%2Fh3-6H%2C1-2H2,65.7945785522461,0.0,194.372375488281,0.908560276031494,0.421498209238052,15.9987001419067,0.0577350258827209,60.689998626709,0.0,8.32340717315674,-0.142636716365814,0.637330710887909,0.0,0.0,5.99627590179443,0.0,-1.40810000896454,1.05036842823029,-0.417763918638229,84.0299978256226,0.362669259309769,1.98274564743042,0.497947067022324,3.33320450782776,26.3527927398682,0.115470051765442,3.0,0.0258198883384466,0.129099443554878,0.0864086002111435
InChI%3D1S%2FC12H9Cl%2Fc13-12-8-4-7-11%289-12%2910-5-2-1-3-6-10%2Fh1-9H,27.7602500915527,0.0,0.0,0.0,2.166836977005,34.9693794250488,1.48893344402313,0.0,0.984832167625427,20.7127532958984,-0.00412112940102816,0.0,0.0,0.444089740514755,15.9517374038696,-0.000300812884233892,2.78430008888245,2.32186579704285,-0.178486093878746,179.584995269775,1.0,7.75232648849487,0.560919761657715,7.83004570007324,11.8423852920532,0.582054376602173,2.47933888435364,0.747986555099487,0.355648905038834,0.0302063915878534
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InChI%3D1S%2FC26H23F2NO4%2Fc1-17%282%2924%2818-11-13-21%2814-12-18%2932-26%2827%2928%2925%2830%2933-23%2816-29%2919-7-6-10-22%2815-19%2931-20-8-4-3-5-9-20%2Fh3-15%2C17%2C23-24%2C26H%2C1-2H3,81.2859268188477,0.0,110.264289855957,0.0,4.87599515914917,19.0006103515625,3.37387704849243,68.5500030517578,2.0341055393219,39.4619522094727,0.110706396400928,0.131849989295006,1.0,1.02680778503418,38.6543998718262,0.0960428789258003,3.3092999458313,2.98789834976196,-0.310364037752151,428.28498840332,0.868149995803833,10.9514665603638,0.489803522825241,18.1510906219482,28.9393901824951,1.62817847728729,8.56123638153076,2.15611481666565,0.953950762748718,0.0346046574413776
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InChI%3D1S%2FC23H22ClF3O2%2Fc1-14-16%2810-7-11-17%2814%2915-8-5-4-6-9-15%2913-29-21%2828%2920-18%2822%2820%2C2%293%2912-19%2824%2923%2825%2C26%2927%2Fh4-12%2C18%2C20H%2C13H2%2C1-3H3,58.2665710449219,0.0,28.1409301757812,0.0,5.83561897277832,34.9688529968262,3.5653920173645,26.2999992370605,2.39987826347351,42.767822265625,0.0362757034599781,0.039030134677887,1.0,1.27447426319122,35.6933670043945,0.0457729212939739,5.16009998321533,3.77748680114746,-0.310693174600601,400.697988510132,0.960969865322113,26.6266326904297,0.629984617233276,17.1422424316406,19.7042350769043,3.09238886833191,5.43751811981201,3.23703503608704,1.81872248649597,0.0273288376629353
InChI%3D1S%2FC10H5Cl2NO2%2Fc11-6-3-5-1-2-7%2812%298%2810%2814%2915%299%285%2913-4-6%2Fh1-4H%2C%28H%2C14%2C15%29,69.9832000732422,0.0,147.343246459961,0.5,2.50419282913208,34.9698524475098,1.75336956977844,50.189998626709,1.15106785297394,32.3344345092773,-0.00148902332875878,0.305195271968842,1.0,0.612984657287598,20.9000301361084,-0.165257200598717,1.49660003185272,3.31193017959595,-0.327644616365433,237.020994186401,0.694804728031158,2.23981165885925,0.528343200683594,8.87986373901367,25.5839424133301,1.02386450767517,2.24000000953674,1.37711954116821,0.600024223327637,0.0529925785958767
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InChI%3D1S%2FC10H13Cl2FN2O2S2%2Fc1-8-4-6-9%287-5-8%2915%2818-10%2811%2C12%2913%2919%2816%2C17%2914%282%293%2Fh4-7H%2C1-3H3,40.0451698303223,0.0,0.804247736930847,0.5,4.49834871292114,34.969856262207,3.18651390075684,74.3000030517578,2.41595697402954,50.4519729614258,0.250029951334,0.00153825827874243,2.0,1.37274444103241,37.1067924499512,0.0220525972545147,3.56259989738464,3.12164831161499,-0.24310927093029,334.159996032715,0.998461723327637,12.6921186447144,0.504303812980652,13.2579307556152,11.5796756744385,2.97250461578369,4.79500532150269,3.92145895957947,2.69251680374146,0.0221480652689934
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InChI%3D1S%2FC12H6Cl4O2S%2Fc13-7-1-3-8%284-2-7%2919%2817%2C18%2912-6-10%2815%299%2814%295-11%2812%2916%2Fh1-6H,63.9892311096191,0.0,85.5451049804688,0.5,4.74743032455444,34.9720077514648,3.12286019325256,42.5200004577637,2.29146075248718,57.5277061462402,-0.0105730900540948,0.151994347572327,2.0,1.36948323249817,36.2593193054199,-0.0523757971823215,2.96280002593994,2.27727937698364,-0.218712121248245,350.008993148804,0.848005652427673,8.77818393707275,0.559004247188568,12.6832818984985,15.0639219284058,2.61526226997375,3.19113564491272,3.14166283607483,1.2711638212204,0.0267651937901974
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InChI%3D1S%2FC20H23NO3%2Fc1-14-9-8-10-15%282%2919%2814%2921%2816%283%2920%2823%2924-4%2918%2822%2913-17-11-6-5-7-12-17%2Fh5-12%2C16H%2C13H2%2C1-4H3,47.8553123474121,0.0,64.3017730712891,0.200000002980232,4.0768575668335,15.9969310760498,2.85160541534424,46.6100006103516,1.75979053974152,26.6833953857422,0.0442177765071392,0.0995840206742287,2.0,0.862528026103973,26.8269233703613,0.105088397860527,2.36260008811951,4.74719190597534,-0.317828595638275,302.223992347717,0.90041595697403,5.58187866210938,0.437660604715347,14.5752172470093,22.3327293395996,1.55912888050079,5.25,2.27691268920898,0.768739402294159,0.0345866493880749
InChI%3D1S%2FC16H23N3OS%2Fc1-12%282%2919-14%2817-16%283%2C4%295%2921-11-18%2815%2819%2920%2913-9-7-6-8-10-13%2Fh6-10%2C12H%2C11H2%2C1-5H3,30.3703002929688,0.0,20.5660839080811,0.0,3.91461849212646,31.9720726013184,3.3371479511261,,2.27676701545715,28.9821853637695,0.348924964666367,0.0339662581682205,1.0,1.34954237937927,27.0011444091797,-0.321390956640244,2.56389999389648,3.71087574958801,-0.261359572410583,282.26299571991,0.96603375673294,6.57358312606812,0.479093760251999,14.1458425521851,17.7066383361816,1.69068372249603,4.48753452301025,3.02158188819885,1.81046080589294,0.029243690893054
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InChI%3D1S%2FC12H9Cl2NO3%2Fc1-3-12%282%2910%2816%2915%2811%2817%2918-12%299-5-7%2813%294-8%2814%296-9%2Fh3-6H%2C1H2%2C2H3,58.8973541259766,0.0,88.2424621582031,0.25,3.0411159992218,34.9698524475098,2.11012005805969,,1.15123641490936,36.1089019775391,0.205278247594833,0.157979279756546,2.0,0.687051653862,24.7303981781006,-0.179456248879433,2.34859991073608,2.16404747962952,-0.349143147468567,277.041993141174,0.842020690441132,5.51592206954956,0.588421761989594,10.9562530517578,14.9251155853271,1.50785207748413,2.65927982330322,2.03949403762817,1.01448941230774,0.0267202332615852
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-5-3-4-6-8%287%2910%2812%2914-2%2Fh3-6H%2C1-2H3,47.6247825622559,0.0,102.542419433594,0.200000002980232,1.73768270015717,15.9992876052856,1.05902874469757,52.5999984741211,0.636608183383942,17.0978755950928,0.231138527393341,0.230027005076408,2.0,0.255171269178391,15.9925518035889,-0.0625985562801361,1.03460001945496,3.26239967346191,-0.346024066209793,184.105995178223,0.76997298002243,1.07039713859558,0.45101073384285,7.9423942565918,15.7966995239258,0.529799103736877,2.99432897567749,0.661310255527496,0.227670907974243,0.035435751080513
InChI%3D1S%2FC19H25NO4%2Fc1-11%282%299-14-15%2819%2814%2C3%294%2918%2823%2924-10-20-16%2821%2912-7-5-6-8-13%2812%2917%2820%2922%2Fh9%2C14-15H%2C5-8%2C10H2%2C1-4H3,47.0122261047363,0.0,103.869071960449,0.57235711812973,5.32120132446289,15.9979362487793,3.65830731391907,,2.60080742835999,27.4578647613525,0.391086637973785,0.157155781984329,3.0,1.26147377490997,28.1590156555176,-0.524561107158661,0.97630000114441,3.6732223033905,-0.298735082149506,306.211992263794,0.842844247817993,0.953161716461182,0.562868893146515,14.8477916717529,18.3779468536377,2.71335363388062,3.48559665679932,3.20906567573547,1.77415037155151,0.0278061665594578
InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-9-7-8-10-14%2813%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,42.9652519226074,,86.9006729125977,0.200000002980232,2.82898664474487,15.9979305267334,1.61302578449249,52.5999984741211,0.969862282276154,23.0978755950928,0.193818584084511,0.159247040748596,,0.51934140920639,21.9925518035889,-0.032525472342968,-0.196199998259544,4.05550718307495,-0.312769204378128,256.171993255615,0.840752959251404,0.0384944416582584,0.503902792930603,12.1850347518921,16.936466217041,0.505391359329224,6.54934597015381,0.659422278404236,0.227670907974243,0.031036376953125
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InChI%3D1S%2FC14H17ClNO4PS2%2Fc1-3-19-21%2822%2C20-4-2%2923-12%289-15%2916-13%2817%2910-7-5-6-8-11%2810%2914%2816%2918%2Fh5-8%2C12H%2C3-4%2C9H2%2C1-2H3,54.3469390869141,1.0,75.7802581787109,0.25,9.11801624298096,34.9688529968262,8.16128063201904,,5.38505029678345,52.0765380859375,0.348392695188522,0.113818727433681,2.0,3.0725269317627,46.0888442993164,-0.323000848293304,3.20600008964539,3.70980000495911,-0.349189281463623,376.71799659729,0.88618129491806,10.2784357070923,0.541366636753082,16.0133018493652,19.1990852355957,4.62140369415283,4.15879011154175,8.11710739135742,2.71467137336731,0.0288362111896276
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,67.3592910766602,,58.0433311462402,0.0,3.44343066215515,34.9729766845703,1.72171533107758,20.2299995422363,0.860857665538788,51.3382377624512,-0.111216224730015,0.125486448407173,,0.383553832769394,22.0907783508301,-0.0553342513740063,2.68379998207092,2.64125227928162,-0.356198877096176,265.329993247986,0.874513566493988,7.20278263092041,0.489685505628586,9.11668109893799,16.154333114624,2.30384564399719,1.5625,2.87501883506775,0.764585077762604,0.0349247679114342
InChI%3D1S%2FC19H23ClN2O2S%2Fc1-2-3-4-5-6-10-13-25-19%2823%2924-16-14-17%2820%2921-22-18%2816%2915-11-8-7-9-12-15%2Fh7-9%2C11-12%2C14H%2C2-6%2C10%2C13H2%2C1H3,64.737907409668,0.0,49.3120727539062,0.0,4.68397998809814,34.9688529968262,3.18412828445435,,2.14270162582397,41.1094207763672,0.0709676966071129,0.057377252727747,1.0,1.32538497447968,32.9799423217773,-0.0253239423036575,1.0974999666214,3.54245185852051,-0.266990154981613,355.740993499756,0.94262272119522,1.20450627803802,0.616965055465698,15.9834108352661,28.8979034423828,0.696404218673706,8.04432106018066,0.91174066066742,0.446607679128647,0.0336242653429508
InChI%3D1S%2FC17H21NO2%2Fc1-4-18%285-2%2917%2819%2913%283%2920-16-12-8-10-14-9-6-7-11-15%2814%2916%2Fh6-13H%2C4-5H2%2C1-3H3,34.2197303771973,0.0,34.3550109863281,0.0,3.47625875473022,15.9959239959717,2.33170771598816,29.5400009155273,1.35410368442535,21.9089260101318,-0.0768917500972748,0.0575064308941364,1.0,0.606803238391876,22.4948310852051,0.173260554671288,1.31169998645782,2.60248303413391,-0.332817196846008,250.191993713379,0.942493557929993,1.72055685520172,0.541794955730438,12.2967262268066,18.3748836517334,1.15595817565918,4.02337455749512,1.55945336818695,0.496786832809448,0.0307574942708015
InChI%3D1S%2FC21H22ClNO4%2Fc1-25-19-8-5-16%2813-20%2819%2926-2%2918%2815-3-6-17%2822%297-4-15%2914-21%2824%2923-9-11-27-12-10-23%2Fh3-8%2C13-14H%2C9-12H2%2C1-2H3,66.2344284057617,0.0,91.5099029541016,0.0,4.69231748580933,34.9688529968262,3.0910267829895,,2.1231734752655,38.1706161499023,-0.0707837417721748,0.13825848698616,1.0,1.13411295413971,33.7749366760254,0.278423577547073,1.21010005474091,6.04788780212402,-0.378121942281723,365.686990737915,0.861741483211517,1.46434199810028,0.385327041149139,16.1613292694092,25.2402305603027,1.4532151222229,5.75778532028198,1.782719373703,0.710176825523376,0.0381344109773636
InChI%3D1S%2FC15H22ClNO2%2Fc1-5-13-8-6-7-11%282%2915%2813%2917%2814%2818%299-16%2912%283%2910-19-4%2Fh6-8%2C12H%2C5%2C9-10H2%2C1-4H3,38.8959655761719,0.0,29.9817733764648,0.0,3.4034059047699,34.9693794250488,2.44951915740967,29.5400009155273,1.62706816196442,28.6216793060303,-0.0808344781398773,0.0560431443154812,1.0,0.77486264705658,22.446569442749,0.173467963933945,1.38269996643066,3.27590394020081,-0.382300406694412,261.622993469238,0.943956851959229,1.91185927391052,0.440291613340378,12.8283252716064,15.9358358383179,1.34450352191925,4.23140478134155,2.09784436225891,0.613974988460541,0.0297879073768854
InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,45.3233528137207,1.0,57.7611846923828,0.0,4.15257549285889,78.91943359375,1.05312252044678,54.5699996948242,0.728197395801544,123.689979553223,0.540416538715363,0.133544847369194,1.0,0.27329483628273,37.9461097717285,-0.281187504529953,2.87529993057251,2.86154270172119,-0.287688881158829,373.727994918823,0.866455137729645,8.26735019683838,0.513417840003967,11.5772085189819,9.28039073944092,5.41833448410034,4.15224933624268,3.47051763534546,3.33353495597839,0.0214564241468906
InChI%3D1S%2FC22H18Cl2FNO3%2Fc1-22%282%2915%2811-19%2823%2924%2920%2822%2921%2827%2929-18%2812-26%2913-8-9-16%2825%2917%2810-13%2928-14-6-4-3-5-7-14%2Fh3-11%2C15%2C18%2C20H%2C1-2H3,86.3436126708984,0.0,168.230056762695,0.0,5.13575649261475,34.969856262207,3.31092739105225,59.3199996948242,2.31452298164368,48.6109466552734,-0.061634935438633,0.227557823061943,1.0,1.10724103450775,37.3119049072266,0.16561795771122,3.34669995307922,3.63881087303162,-0.307072520256042,416.149989128113,0.772442162036896,11.2004013061523,0.40102019906044,17.2459125518799,25.4887657165527,2.49684023857117,5.82579278945923,2.70376133918762,1.84618031978607,0.0344775952398777
InChI%3D1S%2FC13H13Cl2N3O3%2Fc1-7%282%2916-12%2820%2917-6-11%2819%2918%2813%2817%2921%2910-4-8%2814%293-9%2815%295-10%2Fh3-5%2C7H%2C6H2%2C1-2H3%2C%28H%2C16%2C20%29,67.7149963378906,0.0,135.310836791992,0.696238338947296,3.12200856208801,34.969856262207,2.39520812034607,,1.28845059871674,39.8288803100586,0.399855703115463,0.228324890136719,2.0,0.822535634040833,28.2292327880859,-0.441376090049744,1.11790001392365,2.72560524940491,-0.335412532091141,317.066992759705,0.771675109863281,1.24970042705536,0.543706953525543,12.8896455764771,19.1688804626465,1.27205157279968,4.05000019073486,1.86974239349365,0.995753526687622,0.0323457643389702
InChI%3D1S%2FC12H21N2O3PS%2Fc1-6-15-18%2819%2C16-7-2%2917-11-8-10%285%2913-12%2814-11%299%283%294%2Fh8-9H%2C6-7H2%2C1-5H3,26.9665679931641,1.0,26.2720928192139,0.0,4.55974721908569,31.9720726013184,3.38412761688232,95.370002746582,1.54264938831329,33.8215484619141,0.413914769887924,0.0432875975966454,0.0,0.986797273159027,33.8517189025879,-0.362432897090912,2.0171000957489,4.80460453033447,-0.309417396783829,283.183997154236,0.956712424755096,4.06869220733643,0.474883526563644,13.7544717788696,18.0543956756592,1.90711963176727,5.47919130325317,2.66581845283508,1.44108521938324,0.0297475904226303
InChI%3D1S%2FC10H15OPS2%2Fc1-3-11-12%2813%2C4-2%2914-10-8-6-5-7-9-10%2Fh5-9H%2C3-4H2%2C1-2H3,23.409595489502,1.0,5.80968856811523,0.0,8.20757389068604,31.9730739593506,5.65989065170288,76.4300003051758,3.38220000267029,32.6803894042969,0.0125428251922131,0.012032856233418,0.0,1.82041966915131,31.7858638763428,-0.0109102427959442,2.14450001716614,2.99864721298218,-0.34125080704689,231.217000007629,0.987967133522034,4.59888029098511,0.512287437915802,11.0003433227539,13.6442794799805,5.49251508712769,3.96000003814697,7.34266519546509,3.39741611480713,0.0282596331089735
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InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,16.4586944580078,0.0,6.68570184707642,0.0,3.91961240768433,14.0040864944458,3.16491675376892,,2.56391787528992,14.7199764251709,-0.0609587766230106,0.0154491141438484,0.0,1.51187324523926,16.9971122741699,0.0812335163354874,-0.993799984455109,2.68493819236755,-0.276660978794098,172.14599609375,0.984550893306732,0.987638413906097,0.556882560253143,8.96549510955811,13.6973428726196,1.10406935214996,1.64828300476074,1.87841093540192,0.381720691919327,0.031651396304369
InChI%3D1S%2FC17H16Br2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,51.9137878417969,0.0,64.4129104614258,0.333333343267441,4.21947526931763,78.9193344116211,2.61257028579712,46.5299987792969,1.94318199157715,110.83959197998,-0.100788466632366,0.103178270161152,1.0,1.28193199634552,35.6337203979492,0.129028648138046,2.53690004348755,4.7866268157959,-0.371004849672318,411.991991996765,0.896821737289429,6.43586158752441,0.461307406425476,15.3877849578857,19.7861022949219,1.93664383888245,4.30839014053345,2.17081260681152,1.32889437675476,0.0316938906908035
InChI%3D1S%2FC7H13O6P%2Fc1-6%285-7%288%2910-2%2913-14%289%2C11-3%2912-4%2Fh5H%2C1-4H3,48.9230346679688,1.0,127.071968078613,0.16666667163372,1.57733941078186,30.973762512207,0.75281822681427,80.870002746582,0.340150713920593,24.2972278594971,0.666885256767273,0.287825226783752,2.0,0.0879847630858421,24.7335586547852,-0.412969946861267,0.470899999141693,2.62807273864746,-0.319486886262894,211.044996261597,0.712174773216248,0.221746817231178,0.494699418544769,8.69799613952637,18.6562900543213,0.552688717842102,5.48096895217896,0.579788684844971,0.348629206418991,0.0422575585544109
InChI%3D1S%2FC15H31N3O2%2Fc1-14%2819%2920-13-11-9-7-5-3-2-4-6-8-10-12-18-15%2816%2917%2Fh2-13H2%2C1H3%2C%28H4%2C16%2C17%2C18%29,52.3657913208008,0.0,110.811172485352,0.0,3.191890001297,15.995924949646,2.08023023605347,88.1999969482422,1.3459450006485,22.6289024353027,0.106714904308319,0.187442094087601,1.0,0.863338470458984,20.6610164642334,-0.029239559546113,-3.40750002861023,5.60416793823242,-0.36618372797966,254.183994293213,0.812557876110077,11.6110563278198,0.501144230365753,12.8791284561157,22.4637088775635,0.109956599771976,19.0588226318359,0.0777510553598404,0.155502110719681,0.037998378276825
InChI%3D1S%2FC19H24O3%2Fc1-7-8-13-12%284%2916%2810-15%2813%2920%2922-18%2821%2917-14%289-11%282%293%2919%2817%2C5%296%2Fh1%2C9%2C14%2C16-17H%2C8%2C10H2%2C2-6H3,55.4922256469727,0.0,82.4629364013672,0.16666667163372,4.71444368362427,15.9969291687012,3.07025861740112,43.3699989318848,1.94815766811371,24.3234062194824,0.0566780343651772,0.119177713990211,2.0,0.93906831741333,24.3283672332764,-0.150567620992661,3.76399993896484,3.08830142021179,-0.307410597801208,276.205992698669,0.88082230091095,14.1676959991455,0.523678362369537,14.025710105896,24.4496212005615,2.77576041221619,3.75308632850647,3.13606452941895,1.81525766849518,0.0353352651000023
InChI%3D1S%2FC19H20F3NO4%2Fc1-3-4-11-25-18%2824%2913%282%2926-15-6-8-16%289-7-15%2927-17-10-5-14%2812-23-17%2919%2820%2C21%2922%2Fh5-10%2C12-13H%2C3-4%2C11H2%2C1-2H3,60.9807548522949,0.0,68.177848815918,0.0,3.49682211875916,19.0012607574463,2.00204133987427,57.6500015258789,1.24787724018097,34.963996887207,0.0494445040822029,0.0949009284377098,1.0,0.628140270709991,32.4023704528809,0.0263792183250189,0.368099987506866,7.31224298477173,-0.332377970218658,363.205989837646,0.905099093914032,0.135497614741325,0.608935713768005,14.9542226791382,20.9096069335938,0.878164649009705,8.09951305389404,0.883155941963196,0.572224676609039,0.0291053652763367
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InChI%3D1S%2FC14H15N5O6S%2Fc1-8-15-12%2818-14%2816-8%2925-3%2917-13%2821%2919-26%2822%2C23%2910-7-5-4-6-9%2810%2911%2820%2924-2%2Fh4-7H%2C1-3H3%2C%28H2%2C15%2C16%2C17%2C18%2C19%2C21%29,67.4591751098633,0.0,105.680397033691,1.42381393909454,3.98130059242249,31.9720726013184,2.70116305351257,,1.64937102794647,38.5745086669922,0.756403386592865,0.182875126600266,3.0,0.816033720970154,39.3842658996582,-0.682878851890564,-0.258599996566772,4.50301551818848,-0.381221890449524,366.249994277954,0.817124843597412,0.0668739601969719,0.518508553504944,14.7140941619873,26.77512550354,1.44807934761047,6.26086950302124,1.95552241802216,0.838079810142517,0.0463331416249275
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InChI%3D1S%2FC14H16F3N3O4%2Fc1-2-5-18%288-9-3-4-9%2913-11%2819%2821%2922%296-10%2814%2815%2C16%2917%297-12%2813%2920%2823%2924%2Fh6-7%2C9H%2C2-5%2C8H2%2C1H3,52.4311027526855,0.0,0.0,1.44224953651428,3.48698663711548,,2.42873668670654,71.5199966430664,1.75879836082458,32.6839714050293,0.0224138014018536,0.0,4.0,1.10155487060547,29.7901458740234,0.0936954021453857,1.00969994068146,3.84795570373535,,331.164991378784,1.0,1.01949405670166,0.403466612100601,12.8761119842529,11.9168338775635,1.214390873909,5.25,1.68843078613281,0.792937934398651,0.0179451312869787
InChI%3D1S%2FC7H5Cl2FN2O3%2Fc8-3-5%2811%294%289%297%2812-6%283%2910%2915-1-2%2813%2914%2Fh1H2%2C%28H2%2C11%2C12%29%28H%2C13%2C14%29,76.8905715942383,0.0,130.943222045898,0.5,2.09870171546936,34.970157623291,1.11214649677277,,0.595783889293671,34.9709358215332,-0.140970304608345,0.299039959907532,1.0,0.308638602495193,21.312183380127,0.109528243541718,0.309899985790253,2.01973438262939,-0.329860895872116,249.991993904114,0.700960040092468,0.0960380136966705,0.57121741771698,8.64113235473633,18.967529296875,1.02563977241516,3.22560000419617,1.10239863395691,0.508093118667603,0.0433168597519398
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InChI%3D1S%2FC12H14O3%2Fc1-3-14-11%2813%2910-12%282%2C15-10%299-7-5-4-6-8-9%2Fh4-8%2C10H%2C3H2%2C1-2H3,42.9731178283691,0.0,63.0423889160156,0.0,2.53556561470032,15.9969234466553,1.56783843040466,,0.912188827991486,17.3234062194824,-0.0797488838434219,0.112738326191902,1.0,0.44832056760788,17.6604595184326,0.128975421190262,1.3128000497818,1.34012496471405,-0.349864095449448,192.128994941711,0.887261688709259,1.72344386577606,0.534233093261719,8.89595317840576,17.2970294952393,1.10687875747681,2.24000000953674,1.29663181304932,0.613547742366791,0.0309321749955416
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InChI%3D1S%2FC2H7O3P%2Fc1-2-5-6%283%294%2Fh6H%2C2H2%2C1H3%2C%28H%2C3%2C4%29,,0.0,,0.5,0.803438544273376,30.9745693206787,0.370425850152969,70.0,0.0,13.9738206863403,0.191814437508583,,1.0,0.0,12.6378469467163,-0.0394734553992748,0.24549999833107,,-0.342293620109558,102.992999076843,,0.0602702498435974,,4.47081708908081,,0.079056940972805,5.33333349227905,0.079056940972805,0.111803397536278,
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InChI%3D1S%2FC13H16F3N3O4%2Fc1-7%282%2917%288%283%294%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-8H%2C1-4H3,48.5055122375488,0.0,0.0,1.44224953651428,3.16128253936768,,2.42342233657837,71.5199966430664,1.3601850271225,31.6839733123779,0.00787213258445263,0.0,4.0,0.729861319065094,27.7901458740234,0.0899641513824463,1.12249994277954,2.56406879425049,,319.153991699219,1.0,1.2600063085556,0.423740535974503,12.9179286956787,8.77886390686035,1.78220582008362,4.9886622428894,2.66484522819519,1.06794381141663,0.0143371839076281
InChI%3D1S%2FC14H9Cl5%2Fc15-11-5-1-9%282-6-11%2913%2814%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C13H,50.9533081054688,0.0,0.0,0.0,3.8926100730896,34.9729804992676,2.88878059387207,0.0,1.95020616054535,57.5637664794922,-0.0154476864263415,0.0,0.0,1.02205514907837,29.7586860656738,0.012772997841239,4.80690002441406,2.25010180473328,-0.144389227032661,345.418991088867,1.0,23.1062870025635,0.488734126091003,13.3656196594238,12.4180469512939,2.37673115730286,3.98615908622742,3.64608716964722,2.48497605323792,0.0222950931638479
InChI%3D1S%2FC10H12N2O3S%2Fc1-7%282%2912-10%2813%298-5-3-4-6-9%288%2911-16%2812%2C14%2915%2Fh3-7%2C11H%2C1-2H3,40.2810440063477,0.0,34.9575386047363,0.94494080543518,3.21429538726807,31.9748306274414,2.48804807662964,,1.39613258838654,25.1711368560791,0.276938706636429,0.0795208737254143,3.0,0.823575437068939,27.1703758239746,-0.261385858058929,-0.758099973201752,1.99734079837799,-0.273743838071823,228.187996864319,0.920479118824005,0.574715614318848,0.567252159118652,9.42581939697266,14.1906690597534,1.65964698791504,2.20415234565735,2.54656839370728,0.855325043201447,0.0322807133197784
InChI%3D1S%2FC23H26O3%2Fc1-16%282%2913-20-21%2823%2820%2C3%294%2922%2824%2925-15-17-9-8-12-19%2814-17%2926-18-10-6-5-7-11-18%2Fh5-14%2C20-21H%2C15H2%2C1-4H3,53.8779373168945,0.0,86.8639297485352,0.0,4.76929140090942,15.9969320297241,3.09532594680786,35.5299987792969,2.11736416816711,28.3234062194824,0.0654188469052315,0.118906587362289,1.0,0.959482610225677,29.6604595184326,-0.0492792539298534,3.67880010604858,3.10088753700256,-0.311301827430725,324.249991416931,0.881093382835388,13.5335693359375,0.501408517360687,15.8600549697876,27.7917022705078,2.22246408462524,5.51770114898682,2.40153884887695,1.68096351623535,0.038043599575758
InChI%3D1S%2FC9H9N3O2%2Fc1-14-9%2813%2912-8-10-6-4-2-3-5-7%286%2911-8%2Fh2-5H%2C1H3%2C%28H2%2C10%2C11%2C12%2C13%29,48.8180389404297,0.0,93.7652893066406,0.0,1.9336199760437,15.995922088623,1.29321253299713,,0.795491576194763,16.6289024353027,0.360863924026489,0.21371166408062,0.0,0.39181986451149,16.99338722229,-0.295625060796738,0.995999991893768,1.84813702106476,-0.32576185464859,182.11799621582,0.786288321018219,0.992016017436981,0.587241291999817,7.6894268989563,25.6894435882568,0.483388423919678,2.53439998626709,0.637202382087708,0.249712124466896,0.058551874011755
InChI%3D1S%2FC12H12ClN5O4S%2Fc1-7-14-10%2817-12%2815-7%2922-2%2916-11%2819%2918-23%2820%2C21%299-6-4-3-5-8%289%2913%2Fh3-6H%2C1-2H3%2C%28H2%2C14%2C15%2C16%2C17%2C18%2C19%29,75.8933410644531,0.0,96.0370407104492,0.94494080543518,3.91054916381836,34.9693794250488,2.6632125377655,,1.45293772220612,41.7383232116699,0.618896842002869,0.145772740244865,2.0,0.72405070066452,37.339729309082,-0.718420326709747,0.29449999332428,2.89619183540344,-0.352498441934586,345.682994842529,0.854227244853973,0.0867302492260933,0.575583219528198,13.5314903259277,27.4814910888672,1.56691825389862,5.5,2.12365484237671,0.887907803058624,0.0417136177420616
InChI%3D1S%2FC10H12O3%2Fc1-2-7-13-10%2812%298-3-5-9%2811%296-4-8%2Fh3-6%2C11H%2C2%2C7H2%2C1H3,48.8239860534668,0.0,119.95531463623,0.16666667163372,1.54028749465942,15.996922492981,0.875606000423431,46.5299987792969,0.562857329845428,15.3234071731567,0.0776524692773819,0.256534099578857,1.0,0.239338234066963,14.3283681869507,-0.00718582887202501,0.328500002622604,1.62013173103333,-0.360452473163605,168.106995582581,0.743465900421143,0.107912249863148,0.596919357776642,7.48732471466064,23.2638454437256,0.327908039093018,3.70370364189148,0.329024136066437,0.199535593390465,0.0497516058385372
InChI%3D1S%2FCCl3F%2Fc2-1%283%2C4%295,59.8667755126953,0.0,74.8477935791016,0.0,0.0,34.9710578918457,0.0,0.0,0.0,29.6403045654297,0.0624099485576153,0.203269436955452,0.0,0.0,10.4369974136353,0.0,3.29780006408691,0.827680468559265,-0.168993905186653,137.36799621582,0.796730577945709,10.8754844665527,0.400010496377945,4.27964496612549,31.2099933624268,0.0,,0.0,1.4578629732132,0.0847591906785965
InChI%3D1S%2FC10H11F3N2O%2Fc1-15%282%299%2816%2914-8-5-3-4-7%286-8%2910%2811%2C12%2913%2Fh3-6H%2C1-2H3%2C%28H%2C14%2C16%29,48.2861633300781,0.0,58.5796928405762,0.0,1.80258059501648,19.0012550354004,0.967251718044281,35.8300018310547,0.630167424678802,22.0005779266357,0.24727563560009,0.127326384186745,0.0,0.270296722650528,18.9083728790283,-0.0835680961608887,1.98919999599457,2.28128528594971,-0.335421353578568,221.116993904114,0.872673630714417,3.95691657066345,0.641086578369141,8.7849349975586,16.0426025390625,0.73736035823822,4.42361116409302,0.559092283248901,0.560337424278259,0.0348695367574692
InChI%3D1S%2FC8H19O2PS2%2Fc1-4-7-12-11%289%2C10-6-3%2913-8-5-2%2Fh4-8H2%2C1-3H3,26.9598426818848,1.0,44.295295715332,0.0,5.16705656051636,31.9730739593506,3.89250564575195,86.7099990844727,2.96262621879578,32.4548568725586,0.2088283598423,0.0953172892332077,1.0,1.43813097476959,32.3120613098145,-0.118126168847084,0.920199990272522,3.701984167099,-0.310874938964844,223.194000244141,0.904682695865631,0.846768021583557,0.527321457862854,10.4726762771606,10.7445650100708,1.8405876159668,6.12244892120361,2.75828766822815,1.09599328041077,0.023120803758502
InChI%3D1S%2FC12H6F2N2O2%2Fc13-12%2814%2917-10-3-1-2-8%2811%2810%2918-12%299-6-16-5-7%289%294-15%2Fh1-3%2C5-6%2C16H,69.7932662963867,0.0,116.640106201172,0.0,3.23851728439331,18.9994087219238,2.42321848869324,,1.42742276191711,23.2730026245117,0.274719446897507,0.210147112607956,0.0,0.812174081802368,22.9904937744141,-0.10408503562212,1.23249995708466,2.41617774963379,-0.314658999443054,242.139993667603,0.789852857589722,1.51905620098114,0.595258414745331,9.32060432434082,23.6633796691895,1.15677285194397,2.40000009536743,1.69709599018097,0.55030745267868,0.042633630335331
InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,47.5351104736328,1.0,127.224594116211,0.25,2.13226652145386,31.9726791381836,1.02398812770844,94.0,0.354670852422714,24.4615612030029,0.349547892808914,0.321969836950302,1.0,0.0,24.2630100250244,-0.282145082950592,-0.0861999988555908,1.8970068693161,-0.348336189985275,173.08899974823,0.67803019285202,0.0074304398149252,0.646952390670776,7.10682487487793,14.4819898605347,1.01645171642303,3.70247936248779,1.08075726032257,0.587174296379089,0.0366498604416847
InChI%3D1S%2FC14H7ClF3NO5%2Fc15-10-5-7%2814%2816%2C17%2918%291-4-12%2810%2924-8-2-3-11%2819%2822%2923%299%286-8%2913%2820%2921%2Fh1-6H%2C%28H%2C20%2C21%29,86.375473022461,0.0,134.734146118164,1.62865054607391,3.17750811576843,34.9688529968262,2.01516962051392,80.6699981689453,1.30798602104187,40.4512176513672,0.0776693597435951,0.232054114341736,3.0,0.613401293754578,31.2985782623291,0.0330509319901466,-0.986199975013733,2.30373597145081,-0.35851177573204,354.602990150452,0.767945885658264,0.972590446472168,0.556563258171082,12.2593088150024,20.5465145111084,1.24337410926819,5.25,1.37565720081329,0.727733850479126,0.0353874899446964
InChI%3D1S%2FC12H11NO2%2Fc1-13-12%2814%2915-11-8-4-6-9-5-2-3-7-10%289%2911%2Fh2-8H%2C1H3%2C%28H%2C13%2C14%29,41.9198684692383,,75.416877746582,0.0,2.14216327667236,15.995922088623,1.42868208885193,41.8199996948242,0.969816863536835,16.9089260101318,0.199997544288635,0.159357875585556,0.0,0.464180260896683,17.3286457061768,-0.0879223123192787,1.73619997501373,3.15498352050781,-0.325481712818146,190.136995315552,0.840642154216766,3.01439046859741,0.504502236843109,8.3441276550293,19.7376098632812,0.570337891578674,2.76543211936951,0.765579283237457,0.255252510309219,0.041706096380949
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,23.1267738342285,,0.0,0.0,0.985086858272552,34.9688529968262,0.560145676136017,0.0,0.31843826174736,14.7127532958984,-0.0041178073734045,0.0,,0.0727392956614494,8.95173740386963,-0.000310150673612952,1.77209997177124,2.03521180152893,-0.199085682630539,107.518997192383,1.0,3.14033842086792,0.444291889667511,4.5206446647644,9.27934169769287,0.218217894434929,1.5,0.188982233405113,0.188982233405113,0.0303737428039312
InChI%3D1S%2FC24H40O3%2Fc1-15%284-9-22%2826%2927%2919-7-8-20-18-6-5-16-14-17%2825%2910-12-23%2816%2C2%2921%2818%2911-13-24%2819%2C20%293%2Fh15-21%2C25H%2C4-14H2%2C1-3H3%2C%28H%2C26%2C27%29,50.6437072753906,0.0,122.386558532715,0.409913837909698,10.211859703064,15.9969329833984,8.7630443572998,57.5299987792969,7.03657674789429,29.3234062194824,-0.0112868472933769,0.208968997001648,1.0,5.27171230316162,30.9962768554688,-0.00525162275880575,0.873000025749207,3.57300472259521,-0.392544031143188,336.260991096497,0.791031002998352,0.762129008769989,0.511137962341309,17.6223011016846,18.6943874359131,6.48212814331055,3.33615493774414,11.4271841049194,2.44885730743408,0.0319197401404381
InChI%3D1S%2FC19H18ClN3O4%2Fc1-25-19%2824%2923%2826-2%2917-6-4-3-5-14%2817%2913-27-18-11-12-22%2821-18%2916-9-7-15%2820%298-10-16%2Fh3-12H%2C13H2%2C1-2H3,57.9660453796387,0.0,60.232421875,0.0,4.47845315933228,34.9688529968262,2.99605178833008,,1.93850481510162,38.8905944824219,0.0666452944278717,0.0854233056306839,1.0,1.08461558818817,34.6886711120605,0.138980746269226,1.35889995098114,3.34667325019836,-0.356752663850784,369.678991317749,0.914576709270477,1.84660923480988,0.490021258592606,15.9787864685059,28.4911479949951,1.32937717437744,5.75778532028198,1.67420542240143,0.675431251525879,0.0404069423675537
InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,48.998649597168,1.0,75.6458358764648,0.333333343267441,2.31156826019287,34.9710578918457,1.21872746944427,65.5699996948242,0.538121998310089,43.8865509033203,0.00805314723402262,0.190039351582527,1.0,0.0,26.7360820770264,-0.225631818175316,1.23819994926453,2.22526574134827,-0.37572768330574,249.372995376587,0.809960663318634,1.5331392288208,0.55701607465744,8.82214546203613,11.7591876983643,2.17930173873901,2.77777767181396,2.579829454422,2.16845107078552,0.0295417234301567
InChI%3D1S%2FC14H18N4O3%2Fc1-3-4-9-15-13%2819%2918-11-8-6-5-7-10%2811%2916-12%2818%2917-14%2820%2921-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3%2C%28H%2C15%2C19%29%28H%2C16%2C17%2C20%29,62.3957939147949,0.0,138.140472412109,0.16666667163372,3.08841872215271,15.9969310760498,2.01892852783203,,1.29169356822968,24.7633590698242,0.566846787929535,0.218183860182762,0.0,0.744679570198059,24.8240356445312,-0.520853102207184,0.604600012302399,5.33748865127563,-0.335649520158768,272.178994178772,0.781816124916077,0.365541160106659,0.475981473922729,12.1523876190186,31.6292533874512,0.781716525554657,4.48753452301025,1.13643515110016,0.34454944729805,0.0499563403427601
InChI%3D1S%2FC12H13ClF3N3O4%2Fc1-2-4-17%285-3-13%2911-9%2818%2820%2921%296-8%2812%2814%2C15%2916%297-10%2811%2919%2822%2923%2Fh6-7H%2C2-5H2%2C1H3,58.6639213562012,0.0,0.0,1.44224953651428,3.12361669540405,,2.28157877922058,71.5199966430664,1.5752956867218,39.3967247009277,-0.0224957801401615,0.0,4.0,0.927684962749481,29.7418823242188,0.163731664419174,1.56050002574921,2.44083213806152,,342.595991134644,1.0,2.4351601600647,0.457178920507431,12.7255487442017,9.7182502746582,1.13761103153229,5.5,1.60648703575134,0.588813781738281,0.0163868237286806
InChI%3D1S%2FC9H13N%2Fc1-6-4-8%283%299%2810%295-7%286%292%2Fh4-5H%2C10H2%2C1-3H3,20.8127956390381,0.0,18.4961261749268,0.0,1.88237142562866,14.0030784606934,0.982852399349213,26.0200004577637,0.630813658237457,10.3599882125854,-0.00169519090559334,0.0518336184322834,0.0,0.205973982810974,10.1661853790283,0.000671955232974142,1.54589998722076,2.67371153831482,-0.302248537540436,122.105997085571,0.948166370391846,2.38980674743652,0.659164190292358,6.73205089569092,12.4518747329712,1.01162731647491,1.75,0.882540822029114,0.516346037387848,0.0348951853811741
InChI%3D1S%2FCCl2F2%2Fc2-1%283%2C4%295,62.5925102233887,0.0,74.8477935791016,0.0,0.0,34.9701538085938,0.0,0.0,0.0,23.4295959472656,0.0760045647621155,0.219263821840286,0.0,0.0,9.06704521179199,0.0,3.01099991798401,0.726821482181549,-0.160444676876068,120.912996292114,0.780736148357391,9.06612110137939,0.400000005960464,3.52371573448181,34.5461845397949,0.0,,0.0,0.647939085960388,0.101201772689819
InChI%3D1S%2FC17H12Cl2N2O%2Fc18-14-7-5-12%286-8-14%2917%2822%2C13-9-20-11-21-10-13%2915-3-1-2-4-16%2815%2919%2Fh1-11%2C22H,60.491382598877,0.0,94.5439224243164,0.0,4.08555698394775,34.970157623291,2.80778479576111,,1.93493592739105,38.9199523925781,0.104362353682518,0.176224961876869,0.0,1.02913534641266,28.9003086090088,-0.178412735462189,0.889299988746643,4.58264636993408,-0.375481575727463,319.1059923172,0.823775053024292,0.790854513645172,0.406771689653397,12.960280418396,23.5972156524658,1.76092565059662,3.44047069549561,2.47250819206238,0.821686208248138,0.0439839847385883
InChI%3D1S%2FC12H14ClNO2%2Fc1-12%282%298-16-14%2811%2812%2915%297-9-5-3-4-6-10%289%2913%2Fh3-6H%2C7-8H2%2C1-2H3,36.9182052612305,0.0,43.9856834411621,0.0,3.02722191810608,34.9688529968262,1.79151511192322,,1.13378620147705,25.6216793060303,-0.0664209350943565,0.0935356169939041,1.0,0.570277631282806,20.5017585754395,-0.0134287076070905,1.72500002384186,1.71599566936493,-0.352608799934387,225.589994430542,0.906464397907257,2.97562503814697,0.595807790756226,10.1212186813354,13.5584335327148,1.69994032382965,2.6514048576355,1.79290997982025,1.33302557468414,0.0288320276886225
InChI%3D1S%2FC19H20FN3O3%2Fc1-21-7-12-4-11%2821%298-22%2812%2917-6-16-13%285-15%2817%2920%2918%2824%2914%2819%2825%2926%299-23%2816%2910-2-3-10%2Fh5-6%2C9-12H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C25%2C26%29,62.9228439331055,0.0,173.262969970703,0.94494080543518,6.15674209594727,18.9984073638916,4.78015518188477,,3.37702131271362,30.9054145812988,-0.124323338270187,0.282900810241699,2.0,2.20120310783386,33.0737266540527,-0.154291987419128,-1.26279997825623,3.57597827911377,-0.35058867931366,337.224991798401,0.717099189758301,1.5946638584137,0.642555117607117,14.6900577545166,22.4245643615723,2.77030611038208,2.9512140750885,3.90453624725342,1.22196161746979,0.0366144403815269
InChI%3D1S%2FC17H17N2%2Fc1-18-16%2814-9-5-3-6-10-14%2913-17%2819%2818%292%2915-11-7-4-8-12-15%2Fh3-13H%2C1-2H3,33.1558685302734,0.0,7.59872722625732,0.0,3.7508020401001,14.0040912628174,2.5759642124176,,1.72290027141571,19.7199764251709,-0.0586581453680992,0.0128734828904271,0.0,0.924260079860687,22.0247287750244,0.0335275791585445,2.61719989776611,2.6763608455658,-0.228770405054092,232.200994491577,0.987126529216766,6.84973573684692,0.512872457504272,11.3226308822632,21.9862518310547,1.39080572128296,2.88000011444092,1.92098355293274,0.534113764762878,0.0372482948005199
InChI%3D1S%2FC10H12O5%2Fc1-2-3-15-10%2814%296-4-7%2811%299%2813%298%2812%295-6%2Fh4-5%2C11-13H%2C2-3H2%2C1H3,68.4231491088867,0.0,194.583648681641,1.43247032165527,1.74266445636749,15.998927116394,1.00013327598572,86.9899978637695,0.605089843273163,18.8723449707031,0.0160555709153414,0.445437699556351,1.0,0.284876465797424,16.9925518035889,0.0289557874202728,-0.797699987888336,2.39588069915771,-0.358670502901077,200.104994773865,0.554562330245972,0.636325299739838,0.633812963962555,8.22705173492432,23.6414070129395,0.530334234237671,3.5,0.55855268239975,0.310001134872437,0.0541195198893547
InChI%3D1S%2FC8H10NO5PS%2Fc1-12-15%2816%2C13-2%2914-8-5-3-7%284-6-8%299%2810%2911%2Fh3-6H%2C1-2H3,36.0461349487305,1.0,25.3732376098633,0.5,4.15885210037231,,1.84313929080963,103.730003356934,1.06243455410004,32.0105018615723,0.346277505159378,0.0539181753993034,2.0,0.536446928977966,31.4600963592529,-0.249108284711838,0.958400011062622,2.67807078361511,,253.130997657776,0.946081817150116,0.918530583381653,0.564497172832489,10.3642416000366,16.1208992004395,1.95733618736267,4.07679986953735,1.89544641971588,1.09271574020386,0.0342569425702095
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InChI%3D1S%2FC10H6Cl4O4%2Fc1-17-9%2815%293-5%2811%297%2813%294%2810%2816%2918-2%298%2814%296%283%2912%2Fh1-2H3,63.9165077209473,0.0,104.14720916748,0.142857149243355,3.74773645401001,34.9720077514648,2.35550689697266,52.5999984741211,1.4594361782074,51.9488906860352,0.249956741929054,0.218550175428391,2.0,0.593032777309418,27.7995014190674,-0.36782830953598,2.50939989089966,1.56814205646515,-0.316024452447891,325.917991638184,0.781449854373932,6.29708814620972,0.577430248260498,12.1685667037964,10.090277671814,2.17047929763794,2.96296286582947,3.04640102386475,0.775280058383942,0.0211741831153631
InChI%3D1S%2FC8H11NO2%2Fc9-5-8%2811%296-1-3-7%2810%294-2-6%2Fh1-4%2C8%2C10-11H%2C5%2C9H2,59.790771484375,0.0,133.739044189453,0.16666667163372,1.50112199783325,15.9959192276001,0.832553684711456,66.4800033569336,0.497930467128754,12.9089260101318,-0.0663744285702705,0.347330123186111,0.0,0.210006877779961,11.8303689956665,0.0383387245237827,-0.604300022125244,1.31474304199219,-0.38659006357193,142.09299659729,0.652669906616211,0.365178495645523,0.521785259246826,6.06563568115234,24.5321826934814,0.466365814208984,2.5,0.444766581058502,0.262047737836838,0.0637118816375732
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InChI%3D1S%2FC12H15ClNO4PS2%2Fc1-3-16-19%2820%2C17-4-2%2921-8-14-10-6-5-9%2813%297-11%2810%2918-12%2814%2915%2Fh5-7H%2C3-4%2C8H2%2C1-2H3,51.0756568908691,1.0,90.8584365844727,0.0,8.13221454620361,34.9688529968262,6.14553833007812,,3.69557547569275,50.0765380859375,0.441799938678741,0.151300385594368,1.0,2.51648759841919,44.4209365844727,-0.365675359964371,2.86400008201599,3.92258596420288,-0.322591662406921,352.695997238159,0.848699629306793,8.20249557495117,0.490301907062531,14.8586015701294,16.282564163208,4.10390710830688,4.26035499572754,5.87103366851807,2.61967253684998,0.027114249765873
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InChI%3D1S%2FC15H24NO4PS%2Fc1-6-18-21%2822%2C16-11%282%293%2920-14-10-8-7-9-13%2814%2915%2817%2919-12%284%295%2Fh7-12H%2C6H2%2C1-5H3%2C%28H%2C16%2C22%29,38.569465637207,1.0,54.6803512573242,0.0,5.10747289657593,31.9720726013184,4.45813608169556,98.6900024414062,1.91632831096649,37.2360305786133,0.287029683589935,0.0831473544239998,1.0,1.23023462295532,36.5895004272461,-0.253193527460098,1.38370001316071,4.23596906661987,-0.317920565605164,321.208995819092,0.916852653026581,1.91462564468384,0.622092425823212,15.370587348938,19.5175552368164,2.24464058876038,6.97887992858887,4.13768196105957,1.75362348556519,0.029678538441658
InChI%3D1S%2FC11H18N4O2%2Fc1-7-8%282%2912-10%2814%283%294%2913-9%287%2917-11%2816%2915%285%296%2Fh1-6H3,32.2686538696289,0.0,65.9552917480469,0.0,2.28188681602478,15.9959239959717,1.06164133548737,,0.74420577287674,19.9888896942139,0.569532632827759,0.123665146529675,1.0,0.418345719575882,19.6581287384033,-0.482667744159698,0.662400007247925,4.82265090942383,-0.291318774223328,220.146995544434,0.876334846019745,0.43877375125885,0.550982534885406,11.1053504943848,16.866096496582,1.23545789718628,4.0,0.925720572471619,0.811649680137634,0.0316236652433872
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InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,27.3677425384521,0.0,20.954553604126,0.5,1.38297247886658,15.9959201812744,0.65975022315979,63.6399993896484,0.252809941768646,12.6289024353027,-0.0305178519338369,0.0644091591238976,2.0,0.0864295363426208,12.1040439605713,0.0779091194272041,0.0841000005602837,2.27213001251221,-0.293507546186447,134.073997497559,0.935590863227844,0.0070728100836277,0.470876604318619,5.73548746109009,12.4490804672241,0.681834280490875,1.55017304420471,0.65086829662323,0.306806236505508,0.0382654219865799
InChI%3D1S%2FC9H13BrN2O2%2Fc1-4-5%282%2912-8%2813%297%2810%296%283%2911-9%2812%2914%2Fh5H%2C4H2%2C1-3H3%2C%28H%2C11%2C14%29,36.8664703369141,0.0,66.1938323974609,0.25,3.85517859458923,78.9183349609375,1.92071497440338,52.5699996948242,1.31177186965942,59.5270042419434,0.146929457783699,0.159366115927696,1.0,0.671682357788086,21.1477851867676,-0.106204174458981,-0.300300002098083,1.74038791656494,-0.364678919315338,248.014995574951,0.840633869171143,0.0901800915598869,0.601592779159546,10.2831439971924,13.889476776123,2.21879625320435,2.34319519996643,2.41852307319641,0.86154294013977,0.0334398560225964
InChI%3D1S%2FC22H19Br4NO3%2Fc1-21%282%2917%2819%2823%2922%2824%2C25%2926%2918%2821%2920%2828%2930-16%2812-27%2913-7-6-10-15%2811-13%2929-14-8-4-3-5-9-14%2Fh3-11%2C16-19H%2C1-2H3,69.2001647949219,0.0,90.3857574462891,0.0,9.6961727142334,78.92138671875,5.17225170135498,59.3199996948242,4.03642845153809,205.715759277344,-0.0436582155525684,0.118648201227188,1.0,1.77733945846558,56.4373474121094,0.150785148143768,5.22319984436035,3.18870258331299,-0.310035556554794,645.861989021301,0.88135176897049,27.2818183898926,0.556792378425598,22.5333557128906,19.3551902770996,13.1485500335693,5.88000011444092,14.1789312362671,8.88493728637695,0.0254073049873114
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InChI%3D1S%2FC12H16N3O3PS%2Fc1-3-16-19%2820%2C17-4-2%2918-12-13-10-15%2814-12%2911-8-6-5-7-9-11%2Fh5-10H%2C3-4H2%2C1-2H3,47.0465965270996,1.0,63.1239395141602,0.0,5.09321546554565,31.9720726013184,3.88431334495544,,1.76038193702698,35.1815376281738,0.47345107793808,0.0985812544822693,0.0,1.07954955101013,36.3778915405273,-0.378824293613434,2.35870003700256,3.72076654434204,-0.309645444154739,297.190997123718,0.901418745517731,5.56346559524536,0.481402993202209,13.3237657546997,31.2263431549072,1.77220225334167,4.76470565795898,2.76216554641724,1.1253889799118,0.0487664751708508
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InChI%3D1S%2FC14H19NO%2Fc1-5-16-11-6-7-13-12%288-11%2910%282%299-14%283%2C4%2915-13%2Fh6-9%2C15H%2C5H2%2C1-4H3,24.8103885650635,0.0,18.7957897186279,0.0,2.76106548309326,,2.21726036071777,,1.34949052333832,17.1344566345215,-0.0378637462854385,0.03521578758955,0.0,0.802255868911743,17.9965553283691,0.0082508884370327,1.28649997711182,2.54854726791382,,198.159995079041,0.96478420495987,1.65508222579956,0.506155014038086,10.4247560501099,15.3890342712402,1.29027354717255,2.83111119270325,2.10364699363708,1.18406677246094,0.0288328938186169
InChI%3D1S%2FC12H9ClF3N3O%2Fc1-17-9-6-18-19%2811%2820%2910%289%2913%298-4-2-3-7%285-8%2912%2814%2C15%2916%2Fh2-6%2C17H%2C1H3,57.5314559936523,0.0,40.751537322998,0.0,3.57219219207764,34.9688529968262,2.26736545562744,,1.37162125110626,34.0733184814453,-0.108447074890137,0.0767441317439079,1.0,0.754760503768921,26.2200984954834,0.0903846770524979,1.03419995307922,1.94592845439911,-0.313314467668533,294.598992347717,0.923255860805511,1.06956958770752,0.554099977016449,11.2944574356079,16.5749397277832,1.52401638031006,3.62130188941956,1.81097424030304,0.707448959350586,0.0312142688781023
InChI%3D1S%2FC15H17Cl2N3O2%2Fc1-2-3-12-7-21-15%2822-12%2C8-20-10-18-9-19-20%2913-5-4-11%2816%296-14%2813%2917%2Fh4-6%2C9-10%2C12H%2C2-3%2C7-8H2%2C1H3,52.1886558532715,0.0,47.0090179443359,0.0,4.4887170791626,34.970157623291,3.46676063537598,,2.03283381462097,40.0544090270996,-0.0384028926491737,0.0778829827904701,0.0,1.43963015079498,30.4227561950684,0.102309867739677,0.288500010967255,5.1417498588562,-0.341871798038483,325.089992523193,0.922116994857788,0.0832322463393211,0.394687384366989,14.0835390090942,22.6857242584229,1.63130581378937,3.75308632850647,2.62685322761536,0.899398744106293,0.0375849567353725
InChI%3D1S%2FC17H16Cl2O3%2Fc1-11%282%2922-16%2820%2917%2821%2C12-3-7-14%2818%298-4-12%2913-5-9-15%2819%2910-6-13%2Fh3-11%2C21H%2C1-2H3,56.9080543518066,0.0,72.5989227294922,0.333333343267441,3.66609668731689,34.969856262207,2.33588099479675,46.5299987792969,1.64509081840515,39.7489128112793,-0.103609539568424,0.119318783283234,1.0,0.989488005638123,28.2318420410156,0.134018659591675,2.36890006065369,4.50101900100708,-0.371005326509476,323.089991569519,0.880681216716766,5.61168718338013,0.422377437353134,13.7276496887207,21.5770301818848,1.61715066432953,4.30839014053345,1.91883623600006,1.05220520496368,0.0354625768959522
InChI%3D1S%2FC14H20ClNO2%2Fc1-4-11-7-6-8-12%285-2%2914%2811%2916%2810-18-3%2913%2817%299-15%2Fh6-8H%2C4-5%2C9-10H2%2C1-3H3,39.3084106445312,,42.7467765808105,0.0,3.13706588745117,34.9693794250488,2.1685688495636,29.5400009155273,1.4793416261673,27.6216793060303,0.0924912318587303,0.0887831151485443,,0.801738023757935,21.446569442749,-0.09268007427454,1.04059994220734,3.49441456794739,-0.367807745933533,249.611993789673,0.911216855049133,1.08284831047058,0.52585756778717,11.9580812454224,14.6803379058838,1.07702970504761,3.99583768844604,1.65428960323334,0.403632521629333,0.0304903965443373
InChI%3D1S%2FC13H11Cl2NO2%2Fc1-12-6-13%2812%2C2%2911%2818%2916%2810%2812%2917%299-4-7%2814%293-8%2815%295-9%2Fh3-5H%2C6H2%2C1-2H3,52.8185615539551,0.0,76.3629608154297,0.25,4.51534080505371,34.9698524475098,3.02415728569031,,1.74781429767609,35.3344345092773,0.133929923176765,0.137930572032928,2.0,1.05126416683197,25.0662136077881,-0.233697444200516,1.93630003929138,2.01459264755249,-0.355410128831863,273.053993225098,0.862069427967072,3.74925780296326,0.565619826316833,11.4706544876099,12.313985824585,3.17748928070068,1.59933364391327,3.86199474334717,1.73357236385345,0.0222421307116747
InChI%3D1S%2FC10H5Cl7%2Fc11-4-2-1-3-5%284%299%2815%297%2813%296%2812%298%283%2C14%2910%289%2C16%2917%2Fh1-5H,54.935474395752,0.0,0.0,0.0,8.60579872131348,34.9749450683594,6.59653854370117,0.0,4.82770586013794,70.9892730712891,-0.0841009095311165,0.0,0.0,3.05369520187378,32.6621627807617,-0.153267174959183,4.0327000617981,1.99102342128754,-0.16647632420063,368.280990600586,1.0,16.2626686096191,0.483357399702072,13.3240051269531,4.37148809432983,9.21094512939453,0.900890529155731,16.0753898620605,2.70293641090393,0.00990361999720335
InChI%3D1S%2FC9H8Cl2O3%2Fc1-5%289%2812%2913%2914-8-3-2-6%2810%294-7%288%2911%2Fh2-5H%2C1H3%2C%28H%2C12%2C13%29,53.5755462646484,0.0,101.595359802246,0.5,2.07590556144714,34.9698524475098,1.26468169689178,46.5299987792969,0.750403881072998,31.7489147186279,-0.177628308534622,0.237429887056351,1.0,0.359954923391342,19.2318420410156,0.185659170150757,1.19430005550385,1.93983578681946,-0.334051907062531,227.001994132996,0.762570142745972,1.42635250091553,0.560465693473816,8.84089851379395,13.8823108673096,0.849579513072968,3.59183669090271,0.92309421300888,0.582126975059509,0.0324431695044041
InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,60.1864471435547,0.0,48.4492492675781,0.0,0.522910177707672,31.973424911499,0.230205103754997,149.360000610352,0.211977556347847,21.6954574584961,-0.00648657139390707,0.126412466168404,0.0,0.0,11.3642997741699,0.0625286996364594,1.1055999994278,1.08551263809204,-0.283420979976654,144.184001922607,0.873587548732758,1.22235131263733,0.50030779838562,5.68328142166138,29.1271305084229,0.167705103754997,7.19999980926514,0.0838525518774986,0.335410207509995,0.0759977176785469
InChI%3D1S%2FC48H81NO17%2Fc1-15-35-32%2823-60-45-42%2859-14%2941%2858-13%2938%2854%2928%285%2961-45%2920-25%282%2916-17-33%2851%2926%283%2921-31%2818-19-50%2939%2827%284%2934%2852%2922-36%2853%2962-35%2966-48%2810%2944%2856%2937%2849%2811%2912%2940%2829%286%2964-48%2965-47%289%2924-46%288%2C57%2943%2855%2930%287%2963-47%2Fh16-17%2C19-20%2C26-32%2C34-35%2C37-45%2C52%2C54-57H%2C15%2C18%2C21-24H2%2C1-14H3,,0.0,,2.57018876075745,14.0400400161743,16.0111293792725,10.3356018066406,,6.7848014831543,79.5259628295898,-0.511655390262604,,3.0,4.0680136680603,78.1329498291016,0.242509827017784,-2.47729992866516,,-0.392454624176025,862.517977714539,,6.1370153427124,,41.5266075134277,,7.03544282913208,14.5880489349365,10.2175445556641,3.93277454376221,
InChI%3D1S%2FC13H17NO4%2Fc1-3-7-17-12%2815%2910-5-6-11%2814-9-10%2913%2816%2918-8-4-2%2Fh5-6%2C9H%2C3-4%2C7-8H2%2C1-2H3,54.9818572998047,0.0,130.849380493164,0.142857149243355,2.08288264274597,15.9979295730591,1.1821516752243,,0.748760044574738,21.4578647613525,0.0619498901069164,0.213366806507111,2.0,0.382964849472046,20.3249225616455,0.0142170591279864,-1.18079996109009,3.38791155815125,-0.312348306179047,234.145994186401,0.786633193492889,1.39428865909576,0.659616708755493,10.6406850814819,19.9884052276611,0.430390179157257,5.68047332763672,0.451420277357101,0.231216385960579,0.0325936749577522
InChI%3D1S%2FC8H10N6%2Fc9-3-5-6%2810%2913-8%2814-7%285%2911%2912-4-1-2-4%2Fh4H%2C1-2H2%2C%28H5%2C10%2C11%2C12%2C13%2C14%29,69.8752059936523,0.0,154.33073425293,0.0,1.93553447723389,14.0251932144165,1.18822312355042,,0.659703195095062,16.1599273681641,0.119083762168884,0.310523867607117,0.0,0.368951231241226,16.4956665039062,-0.367018163204193,-1.90100002288818,2.04011607170105,-0.382705956697464,180.129997253418,0.689476132392883,3.61380100250244,0.587387323379517,7.6180419921875,25.965841293335,0.62560361623764,2.53439998626709,0.734743475914001,0.436728298664093,0.0522450245916843
InChI%3D1S%2FC42H71NO9%2Fc1-10-27-12-11-13-35%2852-38-17-16-34%2843%285%296%2925%284%2949-38%2924%283%2939%2845%2933-21-31-29%2832%2833%2922-37%2844%2951-27%2915-14-26-19-28%2820-30%2826%2931%2950-36-18-23%282%2940%2846-7%2942%2848-9%2941%2836%2947-8%2Fh23-36%2C38%2C40-42H%2C10-22H2%2C1-9H3,60.9212875366211,0.0,81.6449279785156,0.16666667163372,14.7712125778198,16.0034332275391,12.1254825592041,,8.87255191802979,59.330207824707,-0.119252011179924,0.0795566141605377,2.0,6.41000366210938,62.8120269775391,0.304907441139221,-2.57340002059937,9.32439231872559,-0.378592997789383,662.459982872009,0.920443415641785,6.62238740921021,0.462422132492065,33.7061424255371,33.6759757995605,6.30499792098999,9.10374546051025,10.1143884658813,2.58977150917053,0.0328146144747734
InChI%3D1S%2FC22H23NO3%2Fc1-21%282%2919%2822%2821%2C3%294%2920%2824%2926-18%2814-23%2915-9-8-12-17%2813-15%2925-16-10-6-5-7-11-16%2Fh5-13%2C18-19H%2C1-4H3,62.3040008544922,0.0,127.242202758789,0.0,5.60309886932373,15.9969329833984,3.1741464138031,59.3199996948242,1.51287472248077,28.6833953857422,-0.0226655192673206,0.176421448588371,1.0,0.737823605537415,29.8266448974609,0.0870278626680374,3.03369998931885,2.46484184265137,-0.310023665428162,326.245991706848,0.823578536510468,9.20333576202393,0.516119003295898,15.5228118896484,20.3918018341064,4.26772594451904,4.37950420379639,3.899409532547,2.06621527671814,0.028273256495595
InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,45.9782409667969,0.0,55.665096282959,0.0,1.7045065164566,34.9701538085938,1.08658933639526,23.7900009155273,0.433317959308624,25.7854957580566,-0.0151198050007224,0.155811995267868,0.0,0.216540738940239,14.0696601867676,-0.108632676303387,1.97990000247955,2.26869750022888,-0.256140053272247,168.989995956421,0.844188034534454,3.92000389099121,0.440794140100479,6.44705104827881,13.2456798553467,0.75816535949707,1.75,0.971701979637146,0.389826834201813,0.0370759405195713
InChI%3D1S%2FC12H8Cl6%2Fc13-8-9%2814%2911%2816%297-5-2-1-4%283-5%296%287%2910%288%2C15%2912%2811%2C17%2918%2Fh1-2%2C4-7H%2C3H2,51.5470008850098,0.0,7.89361143112183,0.0,9.41585636138916,34.9739570617676,7.61427307128906,0.0,5.89081382751465,64.2765197753906,-0.103815689682961,0.0164366848766804,0.0,4.16053533554077,32.7104225158691,-0.12751305103302,3.06080007553101,1.74522018432617,-0.166057482361794,356.849990844727,0.983563303947449,9.36849689483643,0.509056866168976,13.4745693206787,8.26857089996338,9.48432064056396,0.855424344539642,16.9049129486084,2.75688409805298,0.0172174517065287
InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,38.6754341125488,0.0,95.9830856323242,0.0,4.03639268875122,31.9733581542969,3.20356154441833,,2.00973010063171,28.7499504089355,-0.00729036005213857,0.222966998815536,1.0,1.21293890476227,24.6759738922119,-0.105811543762684,2.60170006752014,1.77350616455078,-0.272828996181488,228.256999015808,0.777032971382141,6.76884269714355,0.483356446027756,9.48421573638916,11.9161367416382,1.4838535785675,1.8512396812439,2.09020113945007,0.875813603401184,0.0276809744536877
InChI%3D1S%2FCHBr2Cl%2Fc2-1%283%294%2Fh1H,24.5379390716553,0.0,0.56607574224472,0.0,0.0,78.91943359375,0.0,0.0,0.0,98.2289352416992,0.0278795715421438,0.00240879133343697,0.0,0.0,16.2570877075195,0.0,2.02480006217957,0.790050566196442,-0.129896730184555,207.271997451782,0.997591197490692,4.09981489181519,0.552284061908722,5.6391658782959,2.46656847000122,0.0,,0.0,2.5250928401947,0.0104958554729819
InChI%3D1S%2FC8H14ClN5%2Fc1-4-10-7-12-6%289%2913-8%2814-7%2911-5%282%293%2Fh5H%2C4H2%2C1-3H3%2C%28H2%2C10%2C11%2C12%2C13%2C14%29,36.396183013916,0.0,37.3456840515137,0.0,1.68543088436127,34.9693794250488,1.23819923400879,,0.682373344898224,23.5126934051514,0.359437346458435,0.0784463584423065,0.0,0.463609933853149,17.6135902404785,-0.39618182182312,0.658900022506714,3.68042540550232,-0.262828797101974,201.575996398926,0.921553611755371,0.434149205684662,0.554301738739014,9.39012813568115,17.2971706390381,0.485017627477646,4.3878116607666,0.697168111801147,0.533665716648102,0.0363335162401199
InChI%3D1S%2FC16H15Cl3O2%2Fc1-20-13-7-3-11%284-8-13%2915%2816%2817%2C18%2919%2912-5-9-14%2821-2%2910-6-12%2Fh3-10%2C15H%2C1-2H3,52.4735870361328,0.0,37.2788352966309,0.0,3.88025116920471,34.9710578918457,2.91906452178955,18.4599990844727,1.80698800086975,45.687198638916,-0.00276222778484225,0.0620175898075104,0.0,0.958912312984467,29.1835803985596,0.0342177674174309,3.07229995727539,2.88086318969727,-0.34965580701828,330.532991409302,0.937982439994812,9.43902683258057,0.492770969867706,13.9143295288086,20.199914932251,2.23351287841797,4.48753452301025,3.58294439315796,2.2430944442749,0.0336048603057861
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%2C1H2,68.0558700561523,0.0,43.4283866882324,0.0,10.0797109603882,34.9739608764648,8.34370040893555,12.5299997329712,6.72481441497803,66.0509872436523,-0.100369319319725,0.0837346538901329,0.0,5.05574607849121,35.3746070861816,-0.0783612951636314,2.33809995651245,1.70658838748932,-0.368371039628983,372.848990440369,0.916265368461609,5.46671152114868,0.520568013191223,13.8828172683716,10.8553152084351,9.88798713684082,0.79778391122818,17.6573753356934,2.91401886940002,0.020930228754878
InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,25.3173770904541,0.0,2.97469544410706,0.0,1.46155202388763,34.9693794250488,1.20267558097839,0.0,0.0,15.0727415084839,-0.0220172274857759,0.00754453474655747,0.0,0.0,8.6164779663086,0.0825010687112808,-0.369500011205673,1.42423462867737,-0.349392712116241,109.5149974823,0.99245548248291,0.136530250310898,0.595220863819122,6.25521373748779,11.3895235061646,1.06066012382507,6.0,1.55622899532318,2.20710682868958,0.0288865379989147
InChI%3D1S%2FC9H17NOS%2Fc1-2-12-9%2811%2910-7-5-3-4-6-8-10%2Fh2-8H2%2C1H3,22.1112422943115,0.0,29.2001953125,0.0,2.9258987903595,31.9720706939697,2.08011984825134,,1.43685436248779,19.2622108459473,0.144118443131447,0.0657273456454277,1.0,0.983522832393646,16.1702175140381,-0.0687424167990685,-0.301899999380112,1.61383736133575,-0.267496585845947,170.171998023987,0.934272646903992,0.0911436080932617,0.519073188304901,8.529953956604,11.4941339492798,0.577858865261078,3.515625,0.825392305850983,0.223606795072556,0.0258723925799131
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InChI%3D1S%2FC14H24NO4PS3%2Fc1-12%282%2918-20%2821%2C19-13%283%294%2922-11-10-15-23%2816%2C17%2914-8-6-5-7-9-14%2Fh5-9%2C12-13%2C15H%2C10-11H2%2C1-4H3,47.020336151123,1.0,95.6269073486328,0.5,8.74738883972168,31.9740772247314,7.94208669662476,140.210006713867,4.06097221374512,50.4915390014648,0.221353486180305,0.134268149733543,2.0,2.92942762374878,51.0366020202637,-0.109405919909477,1.50629997253418,3.58730006217957,-0.31956285238266,373.331998825073,0.865731835365295,2.26893973350525,0.610126435756683,16.746898651123,23.049259185791,4.39034080505371,8.08080768585205,8.5475435256958,3.12832951545715,0.0323630832135677
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InChI%3D1S%2FC10Cl12%2Fc11-1-2%2812%297%2817%294%2814%293%2813%2C5%281%2C15%299%287%2C19%2920%296%281%2C16%2910%2821%2C22%298%282%2C4%2918,76.0021591186523,0.0,8.08230304718018,0.0,17.2899150848389,34.9799118041992,15.9015398025513,0.0,13.7587175369263,114.553039550781,-0.126361042261124,0.0160683169960976,0.0,10.7297611236572,49.4208488464355,-0.694082379341125,5.84999990463257,2.13745760917664,-0.189675450325012,545.545986175537,0.98393166065216,34.2224998474121,0.410146981477737,18.6067218780518,1.83742308616638,23.7589130401611,0.478709995746613,53.3493461608887,5.75434112548828,0.00365295610390604
InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,32.2134246826172,1.0,40.180046081543,0.0,8.5757703781128,31.9740753173828,7.20456600189209,102.779998779297,5.49900245666504,41.8081436157227,0.112704828381538,0.0596888028085232,1.0,4.75669145584106,41.0994491577148,-0.0732213258743286,0.0366000011563301,7.66805982589722,-0.280452758073807,287.306000709534,0.940311193466187,0.00133956002537161,0.472700417041779,14.117600440979,14.8915853500366,4.35928630828857,9.67901229858398,6.61626863479614,2.46598482131958,0.022121949121356
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,25.7160530090332,0.0,52.8089714050293,0.0,0.453263133764267,15.9959173202515,0.201184466481209,26.2999992370605,0.0589255653321743,8.54893779754639,0.0750105679035187,0.176910370588303,1.0,0.0,6.99627590179443,-0.0217447988688946,0.862399995326996,1.29855227470398,-0.31257238984108,92.0529975891113,0.823089599609375,0.743733763694763,0.62257593870163,4.30806064605713,11.2789697647095,0.0680413842201233,3.83999991416931,0.0580769516527653,0.0481125228106976,0.0377846173942089
InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,45.0067024230957,0.0,126.40975189209,0.333333343267441,0.100000001490116,15.9982576370239,0.0,40.4599990844727,0.0,5.54893827438354,-0.0950911492109299,0.520707726478577,0.0,0.0,3.66418385505676,0.0475455746054649,-0.89740002155304,0.749722480773926,-0.418353050947189,56.019998550415,0.479292303323746,0.805326759815216,0.648606359958649,2.30864071846008,20.2029190063477,0.0,4.0,0.0,0.0,0.083219975233078
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InChI%3D1S%2FC12H20N4O2%2Fc1-14%282%2910-13-11%2817%2916%2812%2818%2915%2810%293%299-7-5-4-6-8-9%2Fh9H%2C4-8H2%2C1-3H3,33.6108474731445,0.0,69.1902923583984,0.25,3.77502131462097,15.995924949646,2.77497601509094,,1.87325382232666,20.9888896942139,0.637030243873596,0.139741271734238,2.0,0.83457738161087,21.4922218322754,-0.697890937328339,-1.19599997997284,1.8084899187088,-0.280829101800919,232.157995223999,0.86025869846344,1.43041598796844,0.604726791381836,11.3483715057373,17.1284503936768,1.4089457988739,2.96296286582947,1.9582142829895,0.725150883197784,0.0345937460660934
InChI%3D1S%2FC15H17ClN4%2Fc1-2-3-8-15%289-17%2C10-20-12-18-11-19-20%2913-4-6-14%2816%297-5-13%2Fh4-7%2C11-12H%2C2-3%2C8%2C10H2%2C1H3,54.0662994384766,0.0,78.048942565918,0.0,4.01101112365723,34.9688529968262,2.6960437297821,,1.83616948127747,29.1527061462402,-0.00453827995806932,0.131671443581581,0.0,1.13809013366699,24.308837890625,-0.0465527698397636,-0.025900000706315,4.29789209365845,-0.289546310901642,271.645994186401,0.86832857131958,0.000670809997245669,0.412564069032669,12.5803623199463,22.0440311431885,1.53884994983673,4.25,2.09057855606079,0.810895681381226,0.0371890962123871
InChI%3D1S%2FC11H15NO3%2Fc1-8%282%2914-9-6-4-5-7-10%289%2915-11%2813%2912-3%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C13%29,43.3762168884277,,95.4747924804688,0.0,1.60436177253723,15.9969244003296,1.02977311611176,51.0499992370605,0.661624610424042,17.6833953857422,0.129867836833,0.199353709816933,,0.280906409025192,16.9928302764893,0.0344964899122715,0.643100023269653,4.3060941696167,-0.340509951114655,194.124995231628,0.800646305084229,0.413577616214752,0.498512089252472,9.09767532348633,22.9206962585449,0.426767140626907,4.57142877578735,0.534531712532043,0.394378215074539,0.0478589758276939
InChI%3D1S%2FC15H11ClO3%2Fc1-19-14%2817%2915%2818%2912-5-3-2-4-10%2812%2911-7-6-9%2816%298-13%2811%2915%2Fh2-8%2C18H%2C1H3,57.5317497253418,0.0,93.185546875,0.333333343267441,3.69433355331421,34.9688529968262,2.76896333694458,46.5299987792969,2.05566787719727,29.0361614227295,-0.0584108382463455,0.164474189281464,1.0,1.22985076904297,24.2801055908203,0.111133985221386,1.65910005569458,4.47082090377808,-0.370968580245972,263.614993095398,0.835525810718536,2.75261282920837,0.418686300516129,10.9390554428101,21.8140258789062,1.65993511676788,2.0,2.54178547859192,0.749529123306274,0.0385021530091763
InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,74.5995635986328,0.0,213.452438354492,0.5,0.342947721481323,34.9693794250488,0.0,37.2999992370605,0.0,14.2616920471191,-0.104217812418938,0.619912028312683,1.0,0.0,6.61592149734497,0.0605579502880573,0.302700012922287,0.661346077919006,-0.330229640007019,91.4729976654053,0.380088001489639,0.0916272923350334,0.662343144416809,3.19646215438843,31.7239761352539,0.0731925070285797,4.0,0.0,0.0645497217774391,0.0921332761645317
InChI%3D1S%2FC14H6Cl2F4N2O2%2Fc15-5-4-8%2812%2820%2910%2816%2911%285%2919%2921-14%2824%2922-13%2823%299-6%2817%292-1-3-7%289%2918%2Fh1-4H%2C%28H2%2C21%2C22%2C23%2C24%29,95.6337890625,0.0,264.612945556641,0.25,3.30300855636597,34.969856262207,2.08136105537415,65.1800003051758,1.0916188955307,47.7025985717773,0.100383542478085,0.437589019536972,0.0,0.558327436447144,32.5595397949219,-0.339187115430832,2.25,2.70262885093689,-0.344141811132431,375.063989639282,0.56241101026535,5.0625,0.610959410667419,12.8779001235962,27.2381820678711,1.34640765190125,4.80340242385864,1.65519380569458,0.730771243572235,0.0450436361134052
InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,71.5060348510742,0.0,254.392486572266,1.62865054607391,0.368487298488617,15.9992818832397,0.142576977610588,74.5999984741211,0.0609845854341984,11.0978765487671,0.0623617954552174,0.821378469467163,2.0,0.0,8.32836818695068,0.0431462079286575,-0.225199997425079,1.05534708499908,-0.347371846437454,112.03999710083,0.178621545433998,0.0507150404155254,0.615778923034668,3.86562442779541,24.1127948760986,0.0608580633997917,7.19999980926514,0.0304290316998959,0.105409257113934,0.0778550058603287
InChI%3D1S%2FC22H14Cl2I2N2O2%2Fc1-11-6-15%2817%2810-27%2912-2-4-13%2823%295-3-12%2918%2824%299-20%2811%2928-22%2830%2916-7-14%2825%298-19%2826%2921%2816%2929%2Fh2-9%2C17%2C29H%2C1H3%2C%28H%2C28%2C30%29,84.1639709472656,0.0,130.374588012695,0.25,6.53256034851074,126.905471801758,5.21079063415527,73.120002746582,3.13977861404419,268.971740722656,0.00400251802057028,0.15240678191185,1.0,1.79381608963013,56.198055267334,-0.118670113384724,3.6175000667572,2.80379796028137,-0.383999139070511,648.967988967896,0.847593188285828,13.0863065719604,0.527172803878784,21.3375396728516,24.1852626800537,3.00793099403381,5.88000011444092,4.55041551589966,1.78852033615112,0.0282723680138588
InChI%3D1S%2FC20H23N3O2%2Fc1-20%282%2C3%2918%2824%2919%2823-14-21-13-22-23%2925-17-11-9-16%2810-12-17%2915-7-5-4-6-8-15%2Fh4-14%2C18-19%2C24H%2C1-3H3,48.1082038879395,0.0,47.1764793395996,0.0,4.37214756011963,15.9959278106689,2.79187536239624,,1.80444812774658,27.6289024353027,-0.0373818501830101,0.071099229156971,0.0,0.994552254676819,29.1871910095215,0.0991633385419846,2.17580008506775,3.88168716430664,-0.387912541627884,314.23899269104,0.92890077829361,4.73410558700562,0.462603241205215,15.0677423477173,30.0672912597656,2.03912138938904,5.25848817825317,2.18894863128662,1.82741415500641,0.0453141331672668
InChI%3D1S%2FC27H20N4O9S2%2Fc32-14-15-13-22%2830-28-20-9-11-23%2841%2835%2C36%2937%2918-7-3-1-5-16%2818%2920%2927%2834%2925%2826%2815%2933%2931-29-21-10-12-24%2842%2838%2C39%2940%2919-8-4-2-6-17%2819%2921%2Fh1-13%2C32-34H%2C14H2%2C%28H%2C35%2C36%2C37%29%28H%2C38%2C39%2C40%29,144.339004516602,0.0,271.758819580078,4.14433002471924,7.30266427993774,31.9730758666992,5.10788440704346,235.630004882812,3.46980285644531,62.6656799316406,-0.0866265818476677,0.271609991788864,4.0,1.96815633773804,67.0589599609375,-0.072742260992527,-0.235300004482269,6.68800783157349,-0.391152322292328,588.449990272522,0.728389978408813,0.0553660914301872,0.543006539344788,22.1047954559326,54.2772483825684,3.01424336433411,7.37240076065063,4.0197319984436,1.59280776977539,0.0542475283145905
InChI%3D1S%2FC8H10O5%2Fc9-7%2810%295-3-1-2-4%2813-3%296%285%298%2811%2912%2Fh3-6H%2C1-2H2%2C%28H%2C9%2C10%29%28H%2C11%2C12%29,60.6946220397949,0.0,195.156158447266,1.62865054607391,2.84357500076294,15.9999904632568,2.30530047416687,,1.4118937253952,16.8723449707031,0.0747957304120064,0.551223754882812,2.0,0.658945024013519,15.9925518035889,-0.230471298098564,-1.59990000724792,2.01228713989258,-0.372590243816376,176.082995414734,0.448776215314865,2.55967998504639,0.459186375141144,6.84278678894043,19.7217483520508,1.16286623477936,1.42687273025513,1.84171080589294,0.490309447050095,0.0557046085596085
InChI%3D1S%2FC18H22N2O2%2Fc1-12%282%2919-10-13%2821%2911-22-17-9-5-8-16-18%2817%2914-6-3-4-7-15%2814%2920-16%2Fh3-9%2C12-13%2C19-21H%2C10-11H2%2C1-2H3,56.1480293273926,0.0,82.4891357421875,0.0,3.68491554260254,15.9959259033203,2.60523915290833,,1.87910950183868,24.268913269043,-0.151938214898109,0.117500104010105,0.0,0.993622481822968,25.6610164642334,0.0573077611625195,-0.354999989271164,3.68853044509888,-0.388898760080338,276.209993362427,0.882499873638153,0.126025006175041,0.550859987735748,12.9658279418945,30.0185699462891,1.14926862716675,4.11033010482788,1.51838481426239,0.755706489086151,0.0427593924105167
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InChI%3D1S%2FC16H20N2O3%2Fc1-9%282%2916%284%2915%2820%2917-13%2818-16%2912-8-10%283%296-7-11%2812%2914%2819%2921-5%2Fh6-9H%2C1-5H3%2C%28H%2C17%2C18%2C20%29,44.5707817077637,0.0,83.6086883544922,0.142857149243355,4.02589321136475,15.9969301223755,2.20586681365967,,1.43291473388672,24.0433826446533,0.139837875962257,0.147493407130241,2.0,0.846795797348022,23.9931087493896,-0.0393577180802822,0.950999975204468,4.55197334289551,-0.31521537899971,268.186993598938,0.852506577968597,0.904401004314423,0.554610431194305,12.9813594818115,17.6690940856934,2.62235641479492,3.34710741043091,2.48522448539734,1.22873520851135,0.0311699043959379
InChI%3D1S%2FC15H16F3N5O4S%2Fc1-9-19-12%2822-14%2820-9%2927-2%2921-13%2824%2923-28%2825%2C26%2911-6-4-3-5-10%2811%297-8-15%2816%2C17%2918%2Fh3-6H%2C7-8H2%2C1-2H3%2C%28H2%2C19%2C20%2C21%2C22%2C23%2C24%29,102.981033325195,0.0,144.76171875,0.94494080543518,4.36311006546021,31.9720726013184,3.00996017456055,,1.8994026184082,43.5317001342773,0.658267617225647,0.178152412176132,2.0,1.02089488506317,42.1333465576172,-0.63554322719574,0.602699995040894,4.48923015594482,-0.352514266967773,403.256992340088,0.82184761762619,0.363247275352478,0.658694922924042,15.445704460144,38.8028831481934,1.56826853752136,7.98676729202271,2.12781453132629,1.00482678413391,0.0477531440556049
InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,38.513671875,0.0,25.089879989624,0.0,2.0169792175293,34.9698524475098,1.28480136394501,18.4599990844727,0.825921177864075,28.9744453430176,-0.0576232820749283,0.0636829882860184,0.0,0.273515462875366,17.2318420410156,0.0239135846495628,1.14359998703003,1.69436240196228,-0.37551736831665,198.991994857788,0.936317026615143,1.30782091617584,0.538067936897278,8.23898410797119,12.4567699432373,0.86472499370575,2.25,1.02980756759644,0.445177972316742,0.0316177010536194
InChI%3D1S%2FC11H9Cl2NO2%2Fc12-6-1-2-7-16-11%2815%2914-10-5-3-4-9%2813%298-10%2Fh3-5%2C8H%2C6-7H2%2C%28H%2C14%2C15%29,77.4577255249023,0.0,132.849349975586,0.0,1.86692380905151,34.970157623291,1.16631376743317,41.8199996948242,0.624105930328369,33.3344345092773,0.213571786880493,0.215142905712128,0.0,0.297938764095306,21.232120513916,-0.0671512931585312,3.15240001678467,3.58105254173279,-0.325354844331741,249.031993865967,0.784857094287872,9.93762588500977,0.604029357433319,9.79407691955566,30.3532791137695,0.370448738336563,6.36999988555908,0.448966205120087,0.304342657327652,0.0491556227207184
InChI%3D1S%2FC14H12Cl2N2O%2Fc1-19-18-14%287-10-3-2-6-17-9-10%2912-5-4-11%2815%298-13%2812%2916%2Fh2-6%2C8-9H%2C7H2%2C1H3,47.7671127319336,0.0,38.5113945007324,0.0,3.08568215370178,34.970157623291,2.22398972511292,,1.3208122253418,35.9199523925781,-0.0471463613212109,0.0721003115177155,0.0,0.793059766292572,25.2875881195068,-0.0450176931917667,1.34560000896454,4.61437702178955,-0.263880491256714,283.072993278503,0.927899658679962,1.81063938140869,0.507247269153595,11.8190212249756,18.7651062011719,1.04687249660492,4.5,1.46475899219513,0.621722519397736,0.0351316817104816
InChI%3D1S%2FC13H6Cl6O2%2Fc14-6-2-8%2816%2912%2820%294%2810%286%2918%291-5-11%2819%297%2815%293-9%2817%2913%285%2921%2Fh2-3%2C20-21H%2C1H2,70.3820724487305,0.0,68.2904052734375,0.16666667163372,5.06316947937012,34.9739608764648,3.19599485397339,40.4599990844727,2.09383940696716,68.8254623413086,-0.0542925596237183,0.124906070530415,0.0,1.20944762229919,34.3746070861816,-0.0322443544864655,3.95779991149902,2.49102020263672,-0.358533978462219,400.858989715576,0.875093936920166,15.6641807556152,0.546751141548157,14.5595951080322,16.4386825561523,2.87041640281677,3.34710741043091,3.54094767570496,1.22670710086823,0.0300670545548201
InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,56.2761459350586,0.0,113.09733581543,0.0,0.0,14.0499534606934,0.0,23.7900009155273,0.0,2.35998797416687,0.0,0.354749709367752,0.0,0.0,1.16618525981903,0.0,0.567499995231628,1.4138900050753e-09,-0.443253338336945,26.0179996490479,0.64525032043457,0.322056263685226,0.666666686534882,1.02456390857697,26.1725597381592,0.0,0.0,0.0,0.0,0.0820948407053947
InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,23.5326557159424,1.0,8.39983367919922,0.0,8.14529705047607,31.9740753173828,7.65718603134155,110.959999084473,4.77620124816895,38.5826110839844,0.207857683300972,0.0170093979686499,0.0,3.56829428672791,34.3139381408691,-0.19646829366684,3.01279997825623,2.95553016662598,-0.322603613138199,243.250001907349,0.982990622520447,9.07696342468262,0.516402721405029,11.6607990264893,11.8755874633789,3.29203581809998,6.12244892120361,5.67750644683838,2.19089031219482,0.024047689512372
InChI%3D1S%2FC13H14F3N3O4%2Fc1-4-17%287-8%282%293%2912-10%2818%2820%2921%295-9%2813%2814%2C15%2916%296-11%2812%2919%2822%2923%2Fh5-6H%2C2%2C4%2C7H2%2C1%2C3H3,49.4028205871582,0.0,0.0,1.44224953651428,2.94912719726562,,2.04498720169067,71.5199966430664,1.43785881996155,31.6839733123779,0.039333138614893,0.0,4.0,0.70361715555191,27.7901458740234,0.091245673596859,2.53629994392395,2.66183042526245,,319.153991699219,1.0,6.43281745910645,0.420998185873032,12.3845481872559,8.9896879196167,1.25900554656982,5.5,1.68115901947021,0.838813781738281,0.0161180440336466
InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,32.7568664550781,1.0,62.6518592834473,0.0,1.75136542320251,31.972677230835,0.33557802438736,87.4300003051758,0.0,20.6870937347412,0.206535488367081,0.18367363512516,1.0,0.0,20.7647323608398,-0.106848865747452,0.120399996638298,2.13360667228699,-0.310396999120712,133.068000793457,0.816326379776001,0.0144961597397923,0.537529528141022,5.28974771499634,14.6730451583862,0.91981852054596,2.66666674613953,0.488938212394714,0.589073300361633,0.0430163070559502
InChI%3D1S%2FC6H10N6%2Fc7-4-10-5%288%2912-6%2811-4%299-3-1-2-3%2Fh3H%2C1-2H2%2C%28H5%2C7%2C8%2C9%2C10%2C11%2C12%29,58.3840065002441,0.0,116.513816833496,0.0,1.30667591094971,14.0080919265747,0.831776738166809,,0.469137102365494,14.1599283218384,0.281851977109909,0.28897026181221,0.0,0.238987594842911,14.6618528366089,-0.290753066539764,-0.613099992275238,2.1537492275238,-0.279203981161118,156.107997894287,0.711029708385468,0.375891596078873,0.610192656517029,6.43877744674683,27.7354412078857,0.277726292610168,2.49307489395142,0.365296095609665,0.310001134872437,0.0687877014279366
InChI%3D1S%2FC11H16ClO2PS3%2Fc1-3-13-15%2816%2C14-4-2%2918-9-17-11-7-5-10%2812%296-8-11%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,37.9713706970215,,11.7663850784302,0.0,9.15103435516357,34.9688529968262,8.21018314361572,110.959999084473,5.11293649673462,51.2953643798828,0.201358571648598,0.0180336032062769,,4.05038070678711,42.2656745910645,-0.194342568516731,3.98539996147156,3.18855905532837,-0.322603493928909,326.746999740601,0.981966376304626,15.8834133148193,0.584188163280487,14.3969869613647,15.9953966140747,3.89029359817505,6.14400005340576,6.37894535064697,2.58399653434753,0.0245151463896036
InChI%3D1S%2FC14H4N2O2S2%2Fc15-5-9-10%286-16%2920-14-12%2818%298-4-2-1-3-7%288%2911%2817%2913%2814%2919-9%2Fh1-4H,88.8947143554688,0.0,234.375030517578,0.200000002980232,5.86903953552246,,4.54733562469482,,3.71890878677368,34.5244216918945,-0.0961565524339676,0.419692069292068,2.0,2.40251278877258,29.6756954193115,0.0597569458186626,-0.017000000923872,2.37354397773743,,292.299997329712,0.580307960510254,0.000288999988697469,0.532698571681976,11.6245155334473,25.3418731689453,2.72970271110535,2.49343585968018,3.99146032333374,0.96083414554596,0.0453793369233608
InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,,0.0,,3.0,0.0,74.9217987060547,0.0,86.25,0.0,46.0090942382812,338.374053955078,,1.0,0.0,33.2377510070801,0.0,-2.40560007095337,,-7.51094722747803,138.917995452881,,5.78691148757935,,2.73203825950623,,0.0,,0.0,0.0,
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,40.4689521789551,,82.4673080444336,0.0,0.756193578243256,15.9949159622192,0.427994102239609,20.2299995422363,0.242140486836433,7.77446889877319,-0.00918847601860762,0.212357997894287,,0.0286887660622597,7.33209180831909,-0.000699272553902119,0.840300023555756,1.90331816673279,-0.360415607690811,88.0649976730347,0.787642002105713,0.706104099750519,0.491904020309448,3.83396482467651,19.4532203674316,0.086066298186779,1.5,0.0745356008410454,0.0745356008410454,0.0500931479036808
InChI%3D1S%2FCBrN%2Fc2-1-3,32.266773223877,0.0,133.966873168945,0.0,0.0,78.9185180664062,0.0,23.7900009155273,0.0,46.6180801391602,-0.000206869022804312,0.585980772972107,0.0,0.0,7.81886053085327,0.0,0.729499995708466,1.35187738781184e-09,-0.240711137652397,105.921998977661,0.414019256830215,0.532170236110687,0.666666686534882,2.91117453575134,17.173469543457,0.0,0.0,0.0,0.0,0.0751179978251457
InChI%3D1S%2FC18H13ClF3NO7%2Fc1-2-28-16%2824%299-29-17%2825%2912-8-11%284-5-14%2812%2923%2826%2927%2930-15-6-3-10%287-13%2815%2919%2918%2820%2C21%2922%2Fh3-8H%2C2%2C9H2%2C1H3,87.5602951049805,0.0,102.279418945312,1.19526600837708,3.79345273971558,,2.41224527359009,95.9700012207031,1.51451098918915,48.0001564025879,0.0591758377850056,0.135577186942101,4.0,0.757214725017548,38.6269454956055,0.220341101288795,1.61039996147156,8.46979427337646,,434.644988059998,0.864422798156738,2.59338808059692,0.547046363353729,15.9510536193848,20.1666698455811,1.33146333694458,7.82840251922607,1.50493860244751,0.782682538032532,0.0267320685088634
InChI%3D1S%2FC20H19NO3%2Fc1-16%2823-20-9-5-6-14-21-20%2915-22-17-10-12-19%2813-11-17%2924-18-7-3-2-4-8-18%2Fh2-14%2C16H%2C15H2%2C1H3,50.001781463623,0.0,41.8595314025879,0.0,3.24703359603882,15.9969310760498,2.09905982017517,40.5800018310547,1.38088130950928,26.6833953857422,-0.0325442887842655,0.0561876781284809,0.0,0.580627024173737,28.3249225616455,0.085862934589386,0.990599989891052,2.75450277328491,-0.342916786670685,302.223992347717,0.943812310695648,0.981288373470306,0.562239110469818,13.4619693756104,29.3158283233643,0.594517946243286,6.68244552612305,0.725646257400513,0.423495441675186,0.0393503792583942
InChI%3D1S%2FC19H20O4%2Fc1-2-3-13-22-18%2820%2916-11-7-8-12-17%2816%2919%2821%2923-14-15-9-5-4-6-10-15%2Fh4-12H%2C2-3%2C13-14H2%2C1H3,45.4105415344238,0.0,55.2100143432617,0.200000002980232,3.31069374084473,15.9979333877563,2.02693772315979,52.5999984741211,1.26641654968262,26.0978755950928,0.20719438791275,0.0860760360956192,2.0,0.595686554908752,25.9925518035889,-0.0427294597029686,1.53629994392395,4.99661684036255,-0.312027782201767,292.204992294312,0.913923978805542,2.36021757125854,0.510019779205322,13.1575727462769,22.5671215057373,0.689586639404297,6.42804956436157,0.850783288478851,0.34552201628685,0.0351836234331131
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,16.1855335235596,,0.0,0.0,1.25107300281525,12.1500825881958,0.713712811470032,0.0,0.407100260257721,8.0,-0.000278649618849158,0.0,,0.123928338289261,8.0,-4.63812102680095e-05,1.51470005512238,1.52790260314941,-0.210048526525497,96.0879974365234,1.0,2.2943160533905,0.568711757659912,5.09385824203491,10.5765295028687,0.253933906555176,1.79999995231628,0.253933906555176,0.117851130664349,0.0316998735070229
InChI%3D1S%2FC18H26O5%2Fc1-12-6-5-9-14%2819%298-4-2-3-7-13-10-15%2820%2911-16%2821%2917%2813%2918%2822%2923-12%2Fh10-12%2C14%2C19-21H%2C2-9H2%2C1H3,67.5963668823242,0.0,190.150054931641,0.92028933763504,4.32777738571167,15.9997510910034,3.05996179580688,,1.96998369693756,26.8723449707031,0.0593535155057907,0.343849211931229,1.0,1.34899568557739,25.9925518035889,-0.117039069533348,-2.66849994659424,4.84919500350952,-0.392585426568985,296.192992210388,0.656150817871094,7.12089204788208,0.506648242473602,13.6243925094604,25.336296081543,1.04144847393036,6.09418296813965,1.39559316635132,0.64108020067215,0.0458157397806644
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InChI%3D1S%2FC15H14Cl2F3N3O3%2Fc1-3-26-13%2824%2910%2817%294-8-5-12%2811%2818%296-9%288%2916%2923-15%2825%2922%2814%2819%2920%297%282%2921-23%2Fh5-6%2C10%2C14H%2C3-4H2%2C1-2H3,73.0126800537109,0.0,107.491653442383,0.111111111938953,4.33819580078125,34.969856262207,2.88491129875183,,1.86367797851562,49.3350105285645,0.29700893163681,0.184834942221642,2.0,0.98779582977295,35.3342971801758,-0.28104293346405,2.30010008811951,4.41056060791016,-0.329440176486969,398.082989692688,0.815165042877197,5.29046010971069,0.511947810649872,15.3218173980713,19.9217319488525,1.94238328933716,5.09342575073242,2.34762477874756,1.00164437294006,0.0342559814453125
InChI%3D1S%2FC24H27N3O4%2Fc1-17-21%2822%2827%285%2926-17%2930-20-9-7-6-8-10-20%2915-25-29-16-18-11-13-19%2814-12-18%2923%2828%2931-24%282%2C3%294%2Fh6-15H%2C16H2%2C1-5H3,55.0366744995117,0.0,56.7791481018066,0.0,4.82290697097778,15.9979448318481,3.28390169143677,,2.03958749771118,35.1778411865234,-0.0151806613430381,0.0647805631160736,1.0,0.955175757408142,36.5707473754883,-0.102268852293491,2.26399993896484,5.09248447418213,-0.324989348649979,394.280990600586,0.935219466686249,5.12569618225098,0.634149372577667,18.7400798797607,30.9186496734619,1.81360375881195,8.06584358215332,2.34572005271912,1.89100027084351,0.0352757573127747
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InChI%3D1S%2FC16H12N2O4S%2Fc19-15-9-6-11-10-13%2823%2820%2C21%2922%297-8-14%2811%2916%2815%2918-17-12-4-2-1-3-5-12%2Fh1-10%2C19H%2C%28H%2C20%2C21%2C22%29,72.2204513549805,0.0,107.416564941406,1.5,3.73855066299438,31.9728298187256,2.43786215782166,107.699996948242,1.69425964355469,32.9456062316895,-0.0595823004841805,0.173708200454712,2.0,0.939475119113922,35.3634338378906,-0.00379008566960692,0.906199991703033,3.90749883651733,-0.358193814754486,316.252994537354,0.826291799545288,0.821198463439941,0.543578565120697,12.245964050293,27.6485748291016,1.33779466152191,4.34567880630493,1.52228581905365,0.790209114551544,0.0447117649018764
InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,44.5937614440918,1.0,91.2320556640625,0.0,6.72856330871582,31.9730739593506,3.07140851020813,118.25,1.79480946063995,32.5893135070801,0.239044800400734,0.203713297843933,0.0,0.954594135284424,30.6388301849365,-0.154271006584167,1.04579997062683,2.22739577293396,-0.355053573846817,217.167000770569,0.796286702156067,1.09369766712189,0.602695345878601,9.70916080474854,17.4195957183838,4.25147008895874,4.59183692932129,3.88547134399414,2.26160097122192,0.0388964526355267
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InChI%3D1S%2FC15H13N3O2S%2Fc1-20-15%2819%2918-14-16-12-8-7-11%289-13%2812%2917-14%2921-10-5-3-2-4-6-10%2Fh2-9H%2C1H3%2C%28H2%2C16%2C17%2C18%2C19%29,60.5980529785156,0.0,105.115219116211,0.0,3.97399973869324,31.9720726013184,2.89336085319519,,2.03223919868469,29.7566547393799,0.360644429922104,0.179075747728348,0.0,1.24576437473297,28.3329582214355,-0.303841650485992,2.09640002250671,2.14404296875,-0.325779736042023,286.250995635986,0.82092422246933,4.39489316940308,0.552817165851593,12.2235727310181,29.9056015014648,1.13754570484161,4.26035499572754,1.55003809928894,0.657960414886475,0.0509475991129875
InChI%3D1S%2FC10H7Cl5O%2Fc11-7-1-6%282-8%2812%293-7%299%285-16-9%294-10%2813%2C14%2915%2Fh1-3H%2C4-5H2,52.5055198669434,0.0,25.6879367828369,0.0,3.06044721603394,34.9729766845703,2.68509030342102,,1.65385806560516,55.3382377624512,0.0288239698857069,0.055918425321579,0.0,0.713439524173737,27.4228706359863,-0.0950807183980942,2.91799998283386,1.80176317691803,-0.363728672266006,313.373991966248,0.944081544876099,8.514723777771,0.51855993270874,11.7239799499512,7.09283399581909,1.85770428180695,3.02972650527954,3.40512537956238,2.92533493041992,0.0154399368911982
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InChI%3D1S%2FC14H15N3%2Fc1-10-9-13%2811-7-8-11%2917-14%2815-10%2916-12-5-3-2-4-6-12%2Fh2-6%2C9%2C11H%2C7-8H2%2C1H3%2C%28H%2C15%2C16%2C17%29,30.0418586730957,0.0,37.5247535705566,0.0,2.61090803146362,14.0050954818726,1.80428862571716,,1.12569379806519,18.079963684082,0.118533045053482,0.0742797031998634,0.0,0.595653831958771,19.9971122741699,-0.0335477255284786,0.375900000333786,4.50090217590332,-0.226934418082237,210.174995422363,0.925720274448395,0.141300812363625,0.51658421754837,9.85009288787842,17.3208427429199,0.669819056987762,3.26326751708984,0.824690282344818,0.481305956840515,0.0342863574624062
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InChI%3D1S%2FC3H4Cl2O2%2Fc1-3%284%2C5%292%286%297%2Fh1H3%2C%28H%2C6%2C7%29,41.7580490112305,0.0,92.4983215332031,0.5,0.698866784572601,34.9698524475098,0.0,37.2999992370605,0.0,23.9744453430176,-0.135374665260315,0.329932421445847,1.0,0.0,10.5676584243774,0.0808032751083374,0.898899972438812,0.88548618555069,-0.330672234296799,138.936996459961,0.670067548751831,0.808021187782288,0.528896868228912,5.12324857711792,8.40684127807617,0.909124553203583,2.66666674613953,0.274969905614853,1.57687592506409,0.0299863759428263
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InChI%3D1S%2FC14H18N2O5%2Fc1-21-14%2820%2911%287-9-5-3-2-4-6-9%2916-13%2819%2910%2815%298-12%2817%2918%2Fh2-6%2C10-11H%2C7-8%2C15H2%2C1H3%2C%28H%2C16%2C19%29%28H%2C17%2C18%29,79.8873519897461,0.0,196.806106567383,1.19526600837708,2.75942301750183,16.0000019073486,1.68989014625549,122.209999084473,1.01620769500732,25.592321395874,-0.0141092110425234,0.341227203607559,2.0,0.507524609565735,23.4911079406738,0.10906533151865,-0.069300003349781,2.40529775619507,-0.351432591676712,276.162993431091,0.658772766590118,0.004802490118891,0.481906175613403,11.599401473999,32.0142936706543,0.78269076347351,7.19999980926514,0.855425953865051,0.497386634349823,0.0555071607232094
InChI%3D1S%2FC10H22O3%2Fc1-4-5-6-12-8-10%283%2913-7-9%282%2911%2Fh9-11H%2C4-8H2%2C1-3H3,34.1018409729004,0.0,49.9021301269531,0.0,1.61673283576965,15.9987049102783,0.847333788871765,38.689998626709,0.577868759632111,15.3234071731567,-0.18301248550415,0.098536342382431,0.0,0.225805878639221,13.6604595184326,0.262769639492035,-1.25660002231598,3.00985431671143,-0.415140688419342,168.106995582581,0.901463687419891,1.57904350757599,0.556861937046051,8.95394420623779,17.2992134094238,0.260428100824356,9.91735553741455,0.207299575209618,0.349240839481354,0.0341588892042637
InChI%3D1S%2FC36H53NO13%2Fc1-21-13-11-9-7-6-8-10-12-14-24%2848-35%285%2931%2842%2929%2837%2930%2841%2922%282%2947-35%2919-34%284%2928%2832%2843%2944%2925%2839%2920-36%2845%2C50-34%2918-23%2838%2917-33%283%2926%2849-33%2915-16-27%2840%2946-21%2Fh6-12%2C14-16%2C21-26%2C28-31%2C38-39%2C41-42%2C45H%2C13%2C17-20%2C37H2%2C1-5H3%2C%28H%2C43%2C44%29,137.473236083984,0.0,269.530700683594,3.47503423690796,9.67719078063965,16.0073261260986,7.09108352661133,,4.05721950531006,60.4280853271484,-0.0931890979409218,0.191275104880333,2.0,2.88252711296082,59.1438407897949,-0.405393540859222,-1.67079997062683,7.91839408874512,-0.392889469861984,654.389983177185,0.808724880218506,2.79157257080078,0.505464255809784,29.2009086608887,53.7973022460938,4.62308788299561,11.2753019332886,6.98407697677612,2.96679353713989,0.0381777808070183
InChI%3D1S%2FC31H52O3%2Fc1-21%282%2913-10-14-22%283%2915-11-16-23%284%2917-12-19-31%289%2920-18-28-26%287%2929%2833-27%288%2932%2924%285%2925%286%2930%2828%2934-31%2Fh21-23H%2C10-20H2%2C1-9H3,47.8978271484375,0.0,85.874267578125,0.0,8.08390712738037,15.9983177185059,5.55687665939331,,3.8485734462738,36.3234062194824,0.0370870716869831,0.0909428820014,1.0,2.95050573348999,36.6604614257812,-0.0235387235879898,3.40000009536743,6.05467414855957,-0.361250221729279,420.337988853455,0.909057140350342,11.5600004196167,0.455421626567841,23.7349700927734,28.1375465393066,3.52833533287048,9.43638515472412,4.37460660934448,2.27511954307556,0.0297983288764954
InChI%3D1S%2FC9H17ClN3O3PS%2Fc1-5-14-17%2818%2C15-6-2%2916-9-11-8%2810%2913%2812-9%297%283%294%2Fh7H%2C5-6H2%2C1-4H3,35.1299743652344,1.0,24.941047668457,0.0,5.00952100753784,34.9688529968262,3.93330073356628,,1.57692515850067,40.8942909240723,0.52204954624176,0.0403062514960766,0.0,1.187131524086,35.3296318054199,-0.417665988206863,2.46679997444153,4.15855550765991,-0.309645444154739,296.610997200012,0.959693729877472,6.08510208129883,0.529290378093719,13.5185022354126,19.8008556365967,2.24634003639221,4.56599283218384,3.47556567192078,1.45091605186462,0.0319993905723095
InChI%3D1S%2FC8H4O3%2Fc9-7-5-3-1-2-4-6%285%298%2810%2911-7%2Fh1-4H,57.0153617858887,0.0,174.612548828125,0.25,1.5522872209549,15.9969205856323,1.03326463699341,,0.586029410362244,13.3234071731567,0.191299796104431,0.504444360733032,2.0,0.228284925222397,13.3283681869507,-0.194822862744331,0.797599971294403,2.26308250427246,-0.260433107614517,144.08499622345,0.495555639266968,0.636165738105774,0.589273273944855,5.53414583206177,22.0645904541016,0.488132447004318,1.20982992649078,0.624801576137543,0.227670907974243,0.0637431740760803
InChI%3D1S%2FC9H5Cl3N4%2Fc10-5-3-1-2-4-6%285%2913-9-15-7%2811%2914-8%2812%2916-9%2Fh1-4H%2C%28H%2C13%2C14%2C15%2C16%29,59.9447021484375,0.0,35.4018211364746,0.0,2.69405269622803,34.9710578918457,1.92209410667419,,1.02991676330566,40.5782127380371,0.332010716199875,0.064194418489933,0.0,0.569130718708038,24.1846942901611,-0.30659219622612,2.47140002250671,1.67088782787323,-0.249933585524559,270.485994338989,0.935805559158325,6.10781812667847,0.607161104679108,10.3129959106445,21.1727504730225,0.887323915958405,3.49519896507263,1.20024490356445,0.611441671848297,0.0383927226066589
InChI%3D1S%2FC15H18ClN3O%2Fc1-15%282%2C3%2914%2820%2913%2819-10-17-9-18-19%298-11-4-6-12%2816%297-5-11%2Fh4-10%2C14%2C20H%2C1-3H3,51.0755996704102,0.0,58.1368827819824,0.0,3.51350402832031,34.9688529968262,2.16137981414795,,1.42522156238556,29.5671863555908,-0.0145787950605154,0.096494421362877,0.0,0.809523463249207,24.4747428894043,0.0407898910343647,1.8264000415802,4.44956398010254,-0.386293739080429,273.637993812561,0.903505563735962,3.33573698997498,0.402335226535797,12.9066362380981,28.6993350982666,1.84209561347961,4.4963264465332,1.96670854091644,1.86937499046326,0.0476345792412758
InChI%3D1S%2FC11H15NO2%2Fc1-7-5-8%282%299%283%2910%286-7%2914-11%2813%2912-4%2Fh5-6H%2C1-4H3%2C%28H%2C12%2C13%29,37.0946884155273,0.0,90.4026412963867,0.0,2.15657901763916,15.9959211349487,1.25079143047333,41.8199996948242,0.765044212341309,15.9089260101318,0.203986078500748,0.21075850725174,0.0,0.35068091750145,15.3286466598511,-0.0866204723715782,2.53099989891052,3.70415782928467,-0.325478762388229,178.125995635986,0.78924149274826,6.40596103668213,0.519066333770752,8.95737648010254,17.1581153869629,0.984261572360992,3.27272725105286,1.09240770339966,0.5357546210289,0.0400012545287609
InChI%3D1S%2FC25H22ClNO3%2Fc1-17%282%2924%2818-11-13-20%2826%2914-12-18%2925%2828%2930-23%2816-27%2919-7-6-10-22%2815-19%2929-21-8-4-3-5-9-21%2Fh3-15%2C17%2C23-24H%2C1-2H3,67.963134765625,0.0,103.598106384277,0.0,4.89270734786987,34.9688529968262,3.31338143348694,59.3199996948242,2.07508087158203,40.3961486816406,-0.0447267293930054,0.13726632297039,1.0,1.06729102134705,35.7783813476562,0.105105876922607,3.35470008850098,4.98861169815063,-0.310033977031708,397.731989860535,0.862733662128448,11.2540121078491,0.571133673191071,17.54345703125,22.6451168060303,1.71170926094055,7.25925922393799,2.17175650596619,1.041219830513,0.0300045236945152
InChI%3D1S%2FC2H6ClO3P%2Fc3-1-2-7%284%2C5%296%2Fh1-2H2%2C%28H2%2C4%2C5%2C6%29,66.1641693115234,1.0,176.837326049805,1.5,0.817658960819244,34.9693794250488,0.495680689811707,67.3399963378906,0.0,22.6865749359131,0.0410176515579224,0.485088437795639,1.0,0.0,16.836332321167,-0.136529713869095,-0.504700005054474,0.949475824832916,-0.322435289621353,138.445998191833,0.514911532402039,0.254722088575363,0.543015599250793,4.52193832397461,27.4982147216797,0.189651370048523,6.0,0.242444276809692,0.323007196187973,0.0754312798380852
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InChI%3D1S%2FC6H7N3O2%2Fc7-4-1-2-5%288%296%283-4%299%2810%2911%2Fh1-3H%2C7-8H2,41.3977584838867,0.0,41.7635459899902,0.5,1.25118947029114,16.0168724060059,0.718813240528107,86.1800003051758,0.427555739879608,13.6289024353027,-0.0179443098604679,0.119752623140812,2.0,0.120613142848015,12.6054878234863,-0.0474402830004692,-1.54639995098114,2.43314909934998,-0.323234558105469,146.084997177124,0.880247354507446,2.391352891922,0.545056045055389,5.65046167373657,17.0530052185059,0.43682649731636,2.21453285217285,0.44450169801712,0.281375914812088,0.0488977134227753
InChI%3D1S%2FC12H8Cl2O3S%2Fc13-9-1-5-11%286-2-9%2917-18%2815%2C16%2912-7-3-10%2814%294-8-12%2Fh1-8H,58.7025184631348,0.0,37.7114562988281,0.5,3.33471846580505,34.969856262207,2.04089665412903,51.75,1.48363316059113,41.8766670227051,0.0960194766521454,0.0707124844193459,2.0,0.844115853309631,32.5745506286621,-0.0200872048735619,2.25780010223389,2.41340565681458,-0.228324994444847,295.101994514465,0.929287493228912,5.09766101837158,0.558093428611755,10.9784440994263,19.3780422210693,1.26994800567627,3.99583768844604,1.31172931194305,0.8663010597229,0.0363356284797192
InChI%3D1S%2F3C6H5.Sn.H%2Fc3%2A1-2-4-6-5-3-1%3B%3B%2Fh3%2A1-5H%3B%3B,,0.0,,0.0,2.0,119.902191162109,1.15470051765442,0.0,0.666666686534882,115.686866760254,0.0,,0.0,0.0,18.0,0.0,,,-0.181186482310295,72.0659980773926,,,,10.3923044204712,,0.0,14.222222328186,0.0,0.0,
InChI%3D1S%2FC18H26O2%2Fc1-13%282%2918-10-9-17%284%2C20-18%2916%2811-18%2919-12-15-8-6-5-7-14%2815%293%2Fh5-8%2C13%2C16H%2C9-12H2%2C1-4H3,25.728931427002,0.0,11.9611234664917,0.0,5.44647932052612,15.9959239959717,3.76619219779968,,2.85960912704468,21.5489387512207,-0.1067750826478,0.021153636276722,0.0,1.70617842674255,23.3283672332764,0.132175609469414,2.51659989356995,2.54385542869568,-0.369983077049255,248.195993423462,0.978846371173859,6.33327579498291,0.574255585670471,13.1090250015259,16.1974849700928,3.44332981109619,2.60302448272705,4.40237998962402,1.58112061023712,0.0286457818001509
InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,16.8162307739258,0.0,3.71100640296936,0.0,4.20304012298584,31.9750728607178,1.94427692890167,121.26000213623,1.28772461414337,37.2309875488281,0.0841490626335144,0.00813776813447475,0.0,0.840137720108032,24.8040046691895,0.00510031124576926,3.15580010414124,1.69494140148163,-0.308454602956772,228.348003387451,0.99186223745346,9.95907402038574,0.677676200866699,10.4639129638672,10.8556280136108,2.79835605621338,5.32544374465942,2.04103374481201,1.02779829502106,0.0238050222396851
InChI%3D1S%2FC12H18N2O2%2Fc1-8-6-10%2816-12%2815%2913-3%297-9%282%2911%288%2914%284%295%2Fh6-7H%2C1-5H3%2C%28H%2C13%2C15%29,40.6389999389648,0.0,96.8593444824219,0.0,2.31221318244934,15.9959230422974,1.83155691623688,45.060001373291,0.696482062339783,18.268913269043,0.221973538398743,0.204629391431808,0.0,0.450664043426514,17.8272018432617,-0.104654677212238,1.8555999994278,2.41081404685974,-0.325537025928497,204.143995285034,0.795370578765869,3.44325137138367,0.521224319934845,10.4045896530151,19.9321212768555,1.09283721446991,3.76923084259033,1.8691246509552,0.677049815654755,0.0421094968914986
InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,54.6157989501953,0.0,115.540962219238,1.30139529705048,1.4763765335083,,0.858450591564178,97.4599990844727,0.466823786497116,16.8178520202637,0.0233176965266466,0.317725419998169,3.0,0.211075484752655,15.1034860610962,-0.0592423751950264,-1.03629994392395,2.26652693748474,,176.086996078491,0.682274580001831,1.07391774654388,0.490830421447754,6.42857313156128,18.5476741790771,0.551549732685089,2.72108840942383,0.561210513114929,0.312949061393738,0.0510041452944279
InChI%3D1S%2FC14H14Cl2N2O%2Fc1-2-7-19-14%289-18-6-5-17-10-18%2912-4-3-11%2815%298-13%2812%2916%2Fh2-6%2C8%2C10%2C14H%2C1%2C7%2C9H2,51.9758338928223,0.0,22.3254337310791,0.0,3.65130186080933,34.970157623291,2.66158413887024,,1.52466058731079,35.9199523925781,0.0162620153278112,0.0352904051542282,0.0,1.00441408157349,25.3985843658447,0.082661084830761,2.0929000377655,4.66806030273438,-0.367441564798355,283.072993278503,0.96470957994461,4.38023042678833,0.443259358406067,12.2526407241821,22.760404586792,1.22619640827179,4.5,1.72813856601715,0.677426218986511,0.0359779745340347
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,19.7029590606689,0.0,0.0,0.0,0.0,34.9693794250488,0.0,0.0,0.0,10.7127532958984,-0.00265132472850382,0.0,0.0,0.0,3.95173740386963,0.0,1.00199997425079,0.710888385772705,-0.193793177604675,59.4749984741211,1.0,1.00400400161743,0.634453892707825,2.41835045814514,6.73031711578369,0.0,0.0,0.0,0.0,0.0303369630128145
InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,29.4156513214111,0.0,0.0,0.5,1.96331775188446,,1.3675183057785,34.1399993896484,0.900191307067871,14.9089260101318,-0.0162229556590319,0.0,2.0,0.399133712053299,15.2731170654297,-0.0115078771486878,-0.0465999990701675,3.11048913002014,,166.114995956421,1.0,0.00217155995778739,0.559145390987396,6.80516195297241,12.2998514175415,0.584611296653748,1.91999995708466,0.79638934135437,0.257319629192352,0.0312785431742668
InChI%3D1S%2FC9H8N4OS%2Fc14-9%2812-8-6-10-13-15-8%2911-7-4-2-1-3-5-7%2Fh1-6H%2C%28H2%2C11%2C12%2C14%29,53.0134658813477,0.0,77.1507949829102,0.0,2.16759896278381,,1.3986439704895,,0.644287526607513,23.3421745300293,0.0412155240774155,0.143075168132782,0.0,0.269269406795502,21.3062553405762,0.0456386096775532,0.516099989414215,1.32479310035706,,212.192997932434,0.856924831867218,0.266359210014343,0.582897126674652,8.47770118713379,24.2516670227051,0.419836312532425,3.81096410751343,0.503469109535217,0.301312297582626,0.0449744053184986
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,48.2610054016113,0.0,0.0,0.0,4.0044116973877,34.9739570617676,2.00220584869385,0.0,1.00110292434692,58.2765197753906,-0.0946522802114487,0.0,0.0,0.45367643237114,23.7104244232178,-0.0473261401057243,3.61560010910034,2.84248518943787,-0.167001381516457,284.783992767334,1.0,13.0725631713867,0.465667307376862,9.80336093902588,5.23763799667358,2.77899146080017,1.5625,3.65978360176086,0.85042005777359,0.013631041161716
InChI%3D1S%2FC15H12F4N4O7S%2Fc1-28-11%2824%297-4-2-3-5-8%287%2931%2826%2C27%2923-15%2825%2922-14-20-9%2829-12%2816%2917%296-10%2821-14%2930-13%2818%2919%2Fh2-6%2C12-13H%2C1H3%2C%28H2%2C20%2C21%2C22%2C23%2C25%29,105.875762939453,0.0,181.570175170898,1.42381393909454,3.87954211235046,31.9720726013184,2.63299870491028,154.190002441406,1.57254135608673,49.9971656799316,0.988088190555573,0.252197057008743,3.0,0.821957111358643,47.0432205200195,-0.931849837303162,1.66499996185303,4.44875240325928,-0.33505117893219,456.244990348816,0.747802913188934,2.77222490310669,0.444798350334167,15.658763885498,30.2446899414062,1.39180076122284,8.6982250213623,1.88547956943512,0.827982544898987,0.0420092232525349
InChI%3D1S%2FC23H19ClF3NO3%2Fc1-22%282%2917%2812-19%2824%2923%2825%2C26%2927%2920%2822%2921%2829%2931-18%2813-28%2914-7-6-10-16%2811-14%2930-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,82.1918106079102,0.0,101.906379699707,0.0,5.42592525482178,34.9688529968262,3.28058481216431,59.3199996948242,2.18721675872803,45.9022827148438,-0.0640037804841995,0.1235296651721,1.0,1.15254080295563,38.523738861084,0.162132665514946,3.92319989204407,4.43463897705078,-0.31004136800766,430.703988075256,0.87647032737732,15.3914985656738,0.649363875389099,17.4452991485596,21.1880264282227,2.65281128883362,6.53333330154419,2.64596772193909,1.72739160060883,0.0256838668137789
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,30.47483253479,0.0,0.0,0.0,1.30749583244324,34.9701538085938,0.681525647640228,0.0,0.59917026758194,23.4255065917969,-0.00233003846369684,0.0,0.0,0.125988155603409,11.9034748077393,-0.00136178592219949,2.14079999923706,2.04134893417358,-0.178569987416267,142.971996307373,1.0,4.58302450180054,0.406335711479187,5.57718801498413,10.0197248458862,0.436435788869858,1.79999995231628,0.344206035137177,0.377964466810226,0.0286854058504105
InChI%3D1S%2FC9H7Cl3O3%2Fc1-4%289%2813%2914%2915-8-3-6%2811%295%2810%292-7%288%2912%2Fh2-4H%2C1H3%2C%28H%2C13%2C14%29,57.4140777587891,0.0,93.5751724243164,0.5,2.64384078979492,34.9708557128906,1.41685914993286,46.5299987792969,1.00280737876892,40.4616661071777,-0.194338232278824,0.220432192087173,1.0,0.445324182510376,22.1835803985596,0.164240017533302,1.56299996376038,2.47383499145508,-0.348562806844711,262.454993247986,0.779567837715149,2.44296908378601,0.532728791236877,9.89744091033936,8.11983585357666,1.36522090435028,3.5,1.24924266338348,0.720471560955048,0.0191276501864195
InChI%3D1S%2FC19H17ClN2O4%2Fc1-3-24-19%2823%2912%282%2925-14-5-7-15%288-6-14%2926-18-11-21-17-10-13%2820%294-9-16%2817%2922-18%2Fh4-12H%2C3H2%2C1-2H3,62.5548896789551,0.0,89.9606246948242,0.0,3.6948127746582,34.9688529968262,2.40124607086182,,1.60073208808899,37.5306053161621,-0.152308851480484,0.117302425205708,1.0,0.746604859828949,32.9411239624023,0.277015149593353,1.98339998722076,5.11922979354858,-0.332375556230545,355.671991348267,0.882697582244873,3.9338755607605,0.588906288146973,15.0645732879639,24.9687652587891,1.03859579563141,5.99728393554688,1.22557258605957,0.672832727432251,0.0325575396418571
InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,18.5866222381592,0.0,18.8790092468262,0.0,1.64982986450195,14.003077507019,1.13416683673859,26.0200004577637,0.779039084911346,7.35998821258545,-0.00447217142209411,0.0627925470471382,0.0,0.117851130664349,7.16618537902832,-0.000343292398611084,-2.24029994010925,1.62480771541595,-0.327500313520432,86.072998046875,0.937207460403442,5.01894426345825,0.493608266115189,4.69023466110229,12.0631713867188,0.235702261328697,1.5,0.25,0.16666667163372,0.0401227250695229
InChI%3D1S%2FC7H10N2O4S%2Fc1-5-4-6%288%292-3-7%285%299-13-14%2810%2C11%2912%2Fh2-4%2C9H%2C8H2%2C1H3%2C%28H%2C10%2C11%2C12%29,51.5459289550781,0.0,57.184497833252,1.5,1.67259275913239,31.9728298187256,1.00856387615204,110.029998779297,0.623534619808197,23.9456043243408,0.0752434656023979,0.136847257614136,2.0,0.313660830259323,25.1114349365234,0.0536388121545315,-0.723200023174286,2.28665065765381,-0.302514046430588,208.153997421265,0.863152742385864,0.52301824092865,0.498581886291504,7.84846973419189,19.0714721679688,0.610434114933014,4.3878116607666,0.623062372207642,0.565622448921204,0.0456396192312241
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,47.7446441650391,0.0,109.774169921875,0.142857149243355,1.72709548473358,15.9992876052856,0.978095650672913,52.5999984741211,0.57672393321991,17.0978755950928,0.200271517038345,0.255044847726822,2.0,0.270205736160278,15.9925518035889,-0.0743746683001518,1.03460001945496,1.57788169384003,-0.346040546894073,184.105995178223,0.744955122470856,1.07039713859558,0.548164963722229,7.9423942565918,18.4404277801514,0.50809121131897,3.27272725105286,0.528737425804138,0.25,0.0428437404334545
InChI%3D1S%2FC15H10ClF3N2O6S%2Fc1-28%2825%2C26%2920-14%2822%2910-7-9%283-4-12%2810%2921%2823%2924%2927-13-5-2-8%286-11%2813%2916%2915%2817%2C18%2919%2Fh2-7H%2C1H3%2C%28H%2C20%2C22%29,89.7928695678711,0.0,141.412704467773,2.19557762145996,3.72386336326599,,2.46102857589722,118.480003356934,1.58153247833252,51.7134284973145,0.121464982628822,0.210409641265869,4.0,0.81821471452713,44.0287208557129,-0.0368135124444962,0.591000020503998,1.89612805843353,,428.686990737915,0.789590358734131,0.349281013011932,0.550386905670166,14.9818801879883,20.7228946685791,1.48486232757568,7.038733959198,1.75102126598358,1.25786304473877,0.0308338422328234
InChI%3D1S%2FC25H28O3%2Fc1-4-27-22-15-13-21%2814-16-22%2925%282%2C3%2919-26-18-20-9-8-12-24%2817-20%2928-23-10-6-5-7-11-23%2Fh5-17H%2C4%2C18-19H2%2C1-3H3,41.4936866760254,0.0,27.482105255127,0.0,4.55578422546387,15.9969339370728,2.99976396560669,27.6900005340576,1.84432637691498,30.3234062194824,-0.0238341130316257,0.0397314988076687,0.0,1.02273321151733,31.9925518035889,0.0377779640257359,3.30640006065369,4.95485830307007,-0.375221908092499,348.271990776062,0.96026849746704,10.9322805404663,0.377066344022751,16.8516178131104,24.6605262756348,1.82908844947815,7.33506965637207,2.1013240814209,1.36241543292999,0.0356522798538208
InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,44.1066131591797,0.0,18.8790092468262,0.5,1.90005350112915,,1.15187275409698,60.1599998474121,0.591205477714539,29.6944217681885,-0.0212455000728369,0.0512764751911163,2.0,0.284130305051804,17.3427772521973,-0.033577099442482,0.692099988460541,2.08637404441833,,202.983995437622,0.948723495006561,0.479002416133881,0.522872805595398,7.26354789733887,10.2392530441284,0.94173264503479,2.25,1.09986865520477,0.511299014091492,0.0278104022145271
InChI%3D1S%2FC16H18N4O7S%2Fc1-25-12-8-13%2826-2%2918-15%2817-12%2919-16%2822%2920-28%2823%2C24%299-10-6-4-5-7-11%2810%2914%2821%2927-3%2Fh4-8H%2C9H2%2C1-3H3%2C%28H2%2C17%2C18%2C19%2C20%2C22%29,95.1130599975586,0.0,201.100662231445,1.31037068367004,3.97224426269531,31.9720726013184,2.69823408126831,,1.69896376132965,40.9889869689941,0.59689736366272,0.256892114877701,3.0,0.9185471534729,41.7160797119141,-0.703916966915131,0.284000009298325,3.74510788917542,-0.361758947372437,392.263993263245,0.743107855319977,0.080655999481678,0.58719927072525,15.699312210083,40.9248580932617,1.22102105617523,7.65052080154419,1.68742859363556,0.840790271759033,0.0522786639630795
InChI%3D1S%2FCClN%2Fc2-1-3,36.4181175231934,0.0,134.515472412109,0.0,0.0,34.9693794250488,0.0,23.7900009155273,0.0,11.0727415084839,0.00706765288487077,0.613958120346069,0.0,0.0,4.11792278289795,0.0,0.620500028133392,4.57332227643548e-10,-0.235854759812355,61.4709987640381,0.386041909456253,0.38502025604248,0.666666686534882,2.08110690116882,19.1433963775635,0.0,0.0,0.0,0.0,0.0873746573925018
InChI%3D1S%2FC15H12F2N3Si%2Fc16-12-1-5-14%286-2-12%2921%2811-20-10-18-9-19-20%2915-7-3-13%2817%294-8-15%2Fh1-10H%2C11H2,,0.0,,0.0,5.94784021377563,27.9769287109375,4.53839540481567,,3.46967554092407,29.5519638061523,0.0073405560106039,,0.0,2.2895667552948,29.3695545196533,0.00651648081839085,1.63359999656677,,-0.239387154579163,288.267993927002,,2.66864895820618,,12.1555290222168,,2.27472257614136,4.26035499572754,3.15866279602051,0.98254805803299,
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,22.8834400177002,0.0,0.0,0.0,1.03527474403381,12.1500825881958,0.589121699333191,0.0,0.335167527198792,8.0,0.0,0.0,0.0,0.0823979601264,8.0,0.0,1.91530001163483,1.83062970638275,-0.207942187786102,96.0879974365234,1.0,3.66837406158447,0.523337244987488,4.67120838165283,12.3647565841675,0.179152488708496,1.79999995231628,0.174792468547821,0.096225045621395,0.0345318131148815
InChI%3D1S%2FC16H22ClNO3%2Fc1-4-12-8-7-9-13%285-2%2916%2812%2918%2814%2819%2910-17%2911-15%2820%2921-6-3%2Fh7-9H%2C4-6%2C10-11H2%2C1-3H3,48.4980850219727,0.0,59.0904541015625,0.200000002980232,3.47140550613403,34.9688529968262,2.40588784217834,46.6100006103516,1.60089433193207,31.3961486816406,-0.0641415268182755,0.0957130715250969,2.0,0.910751640796661,24.7786617279053,0.222382694482803,1.1467000246048,3.65704727172852,-0.314977467060089,289.632992744446,0.904286921024323,1.3149209022522,0.383494913578033,13.5734367370605,20.2700595855713,1.15230226516724,5.28979587554932,1.76410114765167,0.462558060884476,0.0328328795731068
InChI%3D1S%2FC12H15N3O2S%2Fc1-3-6-18-8-4-5-9-10%287-8%2914-11%2813-9%2915-12%2816%2917-2%2Fh4-5%2C7H%2C3%2C6H2%2C1-2H3%2C%28H2%2C13%2C14%2C15%2C16%29,54.4629135131836,0.0,99.9542999267578,0.0,3.67008090019226,31.9720726013184,2.44198513031006,,1.7319929599762,26.7566547393799,0.360099762678146,0.164593562483788,0.0,1.05641639232635,24.3329582214355,-0.304866284132004,0.914699971675873,3.42483830451965,-0.325772821903229,250.21799659729,0.835406422615051,0.836676061153412,0.5727499127388,11.2510347366333,27.8294696807861,0.842056930065155,3.99583768844604,1.13996815681458,0.453836262226105,0.0458264537155628
InChI%3D1S%2FC9H10Cl2N2O2%2Fc1-13%2815-2%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,48.5170669555664,0.0,62.5168609619141,0.0,2.42682385444641,34.970157623291,1.11445260047913,45.060001373291,0.699345469474792,32.6944198608398,-0.0297609008848667,0.13116155564785,0.0,0.341015696525574,20.7858657836914,0.108924016356468,1.66999995708466,1.7509822845459,-0.333910256624222,239.016994476318,0.868838429450989,2.78889989852905,0.570197641849518,9.74972629547119,17.2780456542969,1.11230373382568,3.81096410751343,0.889656066894531,0.53787088394165,0.0362496674060822
InChI%3D1S%2FC10H20O%2Fc1-7%282%299-5-4-8%283%296-10%289%2911%2Fh7-11H%2C4-6H2%2C1-3H3,21.8306713104248,0.0,34.5690460205078,0.0,2.98719000816345,15.9979438781738,2.15188241004944,20.2299995422363,1.3444105386734,11.7744693756104,-0.0120851658284664,0.0926028341054916,0.0,0.915320217609406,11.3320922851562,-0.00141777843236923,0.656300008296967,1.77443695068359,-0.417630910873413,136.108996391296,0.907397150993347,0.430729687213898,0.522745966911316,7.87793493270874,10.4194469451904,1.52066850662231,2.21453285217285,1.88056206703186,0.863500475883484,0.0279113966971636
InChI%3D1S%2FC9H11Cl3NO3PS%2Fc1-3-14-17%2818%2C15-4-2%2916-9-7%2811%295-6%2810%298%2812%2913-9%2Fh5H%2C3-4H2%2C1-2H3,45.2087364196777,1.0,19.4517688751221,0.0,4.97243309020996,34.971061706543,3.59452939033508,82.4800033569336,1.83714950084686,55.5998229980469,0.329808801412582,0.0330319441854954,0.0,1.00972270965576,38.3745613098145,-0.25175353884697,3.70840001106262,4.21837139129639,-0.309416651725769,339.502995491028,0.966968059539795,13.7522306442261,0.479280769824982,13.6315879821777,17.294979095459,2.22813415527344,4.56599283218384,3.04332137107849,1.41261446475983,0.0293694008141756
InChI%3D1S%2FC17H16F3NO2%2Fc1-11%282%2923-13-7-5-6-12%2810-13%2921-16%2822%2914-8-3-4-9-15%2814%2917%2818%2C19%2920%2Fh3-11H%2C1-2H3%2C%28H%2C21%2C22%29,53.1341552734375,0.0,68.0698699951172,0.0,2.89777374267578,19.0012588500977,2.00633978843689,41.8199996948242,1.20643925666809,29.4150581359863,0.0860730707645416,0.116269662976265,0.0,0.56406170129776,27.0740013122559,0.00443347822874784,2.43659996986389,3.59370565414429,-0.344735622406006,307.185991287231,0.883730351924896,5.93701934814453,0.548815250396729,12.6327209472656,19.0531768798828,0.927522778511047,5.78566741943359,1.21761894226074,0.706757128238678,0.0325445979833603
InChI%3D1S%2FC14H9ClF2N2O2%2Fc15-8-4-6-9%287-5-8%2918-14%2821%2919-13%2820%2912-10%2816%292-1-3-11%2812%2917%2Fh1-7H%2C%28H2%2C18%2C19%2C20%2C21%29,78.44970703125,0.0,183.084381103516,0.25,2.74128437042236,34.9688529968262,1.67415964603424,61.689998626709,1.02911341190338,33.9857559204102,0.21894645690918,0.312079906463623,1.0,0.438368439674377,26.4442329406738,-0.349236398935318,1.50849997997284,1.80496454238892,-0.344065010547638,301.614992141724,0.687920093536377,2.27557229995728,0.538547813892365,11.2339496612549,30.8423404693604,0.82417219877243,5.0,0.906366407871246,0.539568066596985,0.052572887390852
InChI%3D1S%2FC10H19N5S%2Fc1-6-11-7-12-8%2815-10%282%2C3%294%2914-9%2813-7%2916-5%2Fh6H2%2C1-5H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,34.8889541625977,0.0,30.6305274963379,0.0,2.72152900695801,31.9720726013184,1.92604613304138,,1.23251724243164,23.9276924133301,0.381152480840683,0.054450336843729,0.0,0.858242869377136,21.0014228820801,-0.371913105249405,1.9815000295639,6.25485420227051,-0.284390568733215,222.21199798584,0.945549666881561,3.92634224891663,0.479074984788895,11.5337657928467,20.4682598114014,1.01815342903137,5.26446294784546,1.47036910057068,1.55484712123871,0.0363853871822357
InChI%3D1S%2FC15H21NO4%2Fc1-10-7-6-8-11%282%2914%2810%2916%2813%2817%299-19-4%2912%283%2915%2818%2920-5%2Fh6-8%2C12H%2C9H2%2C1-5H3,45.7310028076172,0.0,73.134880065918,0.200000002980232,3.14649605751038,15.9979314804077,2.18896913528442,55.8400001525879,1.27129185199738,23.4578647613525,-0.046521820127964,0.12465101480484,2.0,0.611510455608368,22.4911079406738,0.33311465382576,0.866400003433228,4.06993579864502,-0.374831587076187,258.167993545532,0.87534898519516,0.750648975372314,0.39661893248558,12.5967149734497,21.6118965148926,1.35819792747498,4.4963264465332,2.019127368927,0.65088826417923,0.0368352942168713
InChI%3D1S%2FC11H15N3O2%2Fc1-12-11%2815%2916-10-6-4-5-9%287-10%2913-8-14%282%293%2Fh4-8H%2C1-3H3%2C%28H%2C12%2C15%29,50.2631759643555,0.0,106.02165222168,0.0,1.65579080581665,15.9959230422974,0.96049278974533,57.4199981689453,0.639119148254395,18.6289024353027,0.294630765914917,0.18296779692173,0.0,0.280723690986633,18.1595726013184,-0.179339334368706,0.404100000858307,2.81422257423401,-0.325512439012527,206.139995574951,0.817032217979431,0.163296803832054,0.53059858083725,9.58385372161865,27.2123317718506,0.40736648440361,5.77777767181396,0.394677221775055,0.44160071015358,0.046961922198534
InChI%3D1S%2FC12H19ClNO3P%2Fc1-12%282%2C3%299-6-7-11%2810%2813%298-9%2917-18%2815%2C14-4%2916-5%2Fh6-8H%2C1-5H3%2C%28H%2C14%2C15%29,39.7898826599121,1.0,57.389289855957,0.0,3.19294619560242,34.9688529968262,1.76651644706726,57.3699989318848,1.22604632377625,34.0465621948242,0.407260537147522,0.107681848108768,1.0,0.592036783695221,30.0952663421631,-0.195565566420555,2.24810004234314,2.37608957290649,-0.296695500612259,272.56299495697,0.89231812953949,5.05395364761353,0.602408051490784,12.2618455886841,16.878101348877,2.02742528915405,4.26666688919067,2.00426173210144,1.76937770843506,0.0316690653562546
InChI%3D1S%2FC19H17ClN4%2Fc20-18-8-6-16%287-9-18%2910-11-19%2812-21%2C13-24-15-22-14-23-24%2917-4-2-1-3-5-17%2Fh1-9%2C14-15H%2C10-11%2C13H2,62.8686866760254,0.0,56.8726463317871,0.0,4.73718118667603,34.9688529968262,3.21455359458923,,2.22136640548706,33.1527061462402,-0.0021117920987308,0.0794949010014534,0.0,1.28171324729919,29.308837890625,-0.0507647804915905,1.76900005340576,5.96955442428589,-0.289559066295624,319.689992904663,0.920505106449127,3.12936091423035,0.404557704925537,14.2600069046021,31.407543182373,1.75826609134674,5.01925945281982,2.29368257522583,0.928746819496155,0.0439005345106125
InChI%3D1S%2FC15H11ClF3NO4%2Fc1-8%2814%2821%2922%2923-10-2-4-11%285-3-10%2924-13-12%2816%296-9%287-20-13%2915%2817%2C18%2919%2Fh2-8H%2C1H3%2C%28H%2C21%2C22%29,81.1868667602539,0.0,131.727890014648,0.5,3.10441184043884,34.9688529968262,1.81282818317413,,1.19936168193817,39.6767501831055,-0.0518971160054207,0.198014363646507,1.0,0.543087422847748,31.0220146179199,0.075936384499073,2.0378999710083,1.97265768051147,-0.334130376577377,350.614990234375,0.801985621452332,4.15303659439087,0.600665152072906,12.9284105300903,21.3026905059814,1.11066746711731,6.04640102386475,1.081822514534,0.733419120311737,0.0320223644375801
InChI%3D1S%2FC9H9Cl2NO%2Fc1-2-9%2813%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C2H2%2C1H3%2C%28H%2C12%2C13%29,49.9168510437012,,50.2668571472168,0.0,2.21659779548645,34.9701538085938,1.07499957084656,32.5900001525879,0.706988573074341,29.559965133667,-0.00109663745388389,0.0991284176707268,,0.341370403766632,17.5679378509521,-0.022501839324832,1.6985000371933,1.58487200737,-0.348026484251022,209.010994911194,0.900871574878693,2.88490223884583,0.571729421615601,8.60137176513672,18.1137619018555,0.960093557834625,3.32409977912903,0.797893106937408,0.472573101520538,0.0357211232185364
InChI%3D1S%2FC20H19F3N2O4%2Fc1-13%2814-8-6-9-16%2811-14%2920%2821%2C22%2923%2924-29-12-15-7-4-5-10-17%2815%2918%2825-28-3%2919%2826%2927-2%2Fh4-11H%2C12H2%2C1-3H3,68.9300155639648,0.0,57.2433624267578,0.0,3.86300849914551,19.0012626647949,2.43346571922302,69.4800033569336,1.55989801883698,37.3239860534668,-0.061580378562212,0.0729551911354065,1.0,0.764832019805908,34.8451194763184,0.0359046123921871,2.73810005187988,4.59159708023071,-0.31399068236351,389.223989486694,0.927044808864594,7.49719142913818,0.578812777996063,15.9872226715088,26.3839511871338,1.31620895862579,7.57119989395142,1.49905526638031,0.684409618377686,0.0336256697773933
InChI%3D1S%2FC11H19N3O%2Fc1-4-6-7-9-8%283%2913-11%2812-5-2%2914-10%289%2915%2Fh4-7H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%29,37.1307830810547,0.0,61.9781646728516,0.0,2.90400981903076,15.9979457855225,1.98200595378876,,1.24642074108124,16.8544330596924,0.186295419931412,0.120428465306759,0.0,0.787663698196411,16.3292026519775,-0.198853492736816,-1.24339997768402,3.36045026779175,-0.400744020938873,190.140995979309,0.879571557044983,1.54604351520538,0.452314615249634,9.95490550994873,17.9724578857422,0.963741898536682,3.81096410751343,1.29813599586487,0.433186739683151,0.0349219031631947
InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,31.9255027770996,2.0,39.3328132629395,0.0,13.5658483505249,31.9750823974609,13.7110996246338,171.320007324219,11.2262506484985,57.9097175598145,0.397346585988998,0.059661291539669,0.0,12.0262660980225,55.9487342834473,-0.366467952728271,4.13350009918213,4.58633232116699,-0.322603464126587,362.311002731323,0.940338730812073,17.085823059082,0.702743232250214,16.7507877349854,16.9363098144531,6.58407163619995,8.0,11.3550128936768,4.38178062438965,0.025689547881484
InChI%3D1S%2FC10H16Cl3NOS%2Fc1-6%282%2914%287%283%294%2910%2815%2916-5-8%2811%299%2812%2913%2Fh6-7H%2C5H2%2C1-4H3,40.607048034668,0.0,16.2189464569092,0.0,3.87249732017517,34.9710578918457,2.69311714172363,45.6100006103516,1.10713028907776,46.4004707336426,0.101045526564121,0.0294663812965155,1.0,0.616293370723724,25.0254306793213,-0.0436875633895397,2.40720009803772,2.59909772872925,-0.267477780580521,288.541995048523,0.97053360939026,5.79461193084717,0.415729433298111,12.8436946868896,13.6747341156006,2.4761700630188,5.77777767181396,3.21433639526367,1.22461128234863,0.0248440876603127
InChI%3D1S%2FC14H8Cl2N4%2Fc15-11-7-3-1-5-9%2811%2913-17-19-14%2820-18-13%2910-6-2-4-8-12%2810%2916%2Fh1-8H,47.4085884094238,0.0,8.27099514007568,0.0,3.36758232116699,34.970157623291,2.1705105304718,,1.30794787406921,36.8654594421387,-0.0761639997363091,0.0150587083771825,0.0,0.587034225463867,27.2881927490234,-0.050009161233902,2.19980001449585,2.0282895565033,-0.176254794001579,295.087993621826,0.98494130373001,4.83911991119385,0.615027010440826,11.675443649292,16.0110473632812,1.19823515415192,3.44250011444092,1.44020092487335,0.571664392948151,0.0291507486253977
InChI%3D1S%2FC12H18N4O6S%2Fc1-7%282%2914%288%283%294%2912-10%2815%2817%2918%295-9%2823%2813%2C21%2922%296-11%2812%2916%2819%2920%2Fh5-8H%2C1-4H3%2C%28H2%2C13%2C21%2C22%29,52.8966445922852,0.0,93.7368621826172,3.1143274307251,3.63772749900818,,2.70903849601746,140.059997558594,1.62452936172485,35.2145195007324,-0.0313447676599026,0.169034659862518,6.0,0.939735293388367,34.9408378601074,0.0448005571961403,-0.91210001707077,2.3860194683075,,328.220994949341,0.830965340137482,0.83192640542984,0.442411810159683,13.5449914932251,14.7320489883423,2.14605331420898,4.9886622428894,2.999183177948,1.35506510734558,0.02656614407897
InChI%3D1S%2FC21H20Cl2O3%2Fc1-21%282%2917%2812-18%2822%2923%2919%2821%2920%2824%2925-13-14-7-6-10-16%2811-14%2926-15-8-4-3-5-9-15%2Fh3-12%2C17%2C19H%2C13H2%2C1-2H3,51.9912376403809,,57.9874687194824,0.0,4.81392240524292,34.969856262207,3.14340925216675,35.5299987792969,2.2006471157074,43.7489128112793,0.089429996907711,0.0904088169336319,1.0,1.0022120475769,33.5639343261719,-0.0248885825276375,3.57089996337891,5.1630711555481,-0.31130176782608,371.133990287781,0.909591197967529,12.7513265609741,0.489289253950119,16.1278419494629,18.8705101013184,2.27008318901062,5.51770114898682,2.46572494506836,1.76344215869904,0.0294211935251951
InChI%3D1S%2FC16H22ClN3O%2Fc1-15%282%2C3%2916%2821%2C10-20-12-18-11-19-20%299-8-13-4-6-14%2817%297-5-13%2Fh4-7%2C11-12%2C21H%2C8-10H2%2C1-3H3,47.1988258361816,0.0,58.2829170227051,0.0,4.57131814956665,34.9688529968262,2.66143131256104,,1.82313895225525,30.5671863555908,-0.0216099880635738,0.107345424592495,0.0,1.1090407371521,25.4747428894043,0.0330466330051422,1.90050005912781,3.46649694442749,-0.387405514717102,285.648993492126,0.892654597759247,3.61190032958984,0.418078392744064,13.8732557296753,19.6853713989258,3.23851037025452,4.73338222503662,3.0693359375,2.06355404853821,0.0362564995884895
InChI%3D1S%2FC12H11Cl2N3O2%2Fc13-9-1-2-10%2811%2814%295-9%2912%2818-3-4-19-12%296-17-8-15-7-16-17%2Fh1-2%2C5%2C7-8H%2C3-4%2C6H2,56.2800331115723,0.0,47.7463111877441,0.0,3.77241659164429,34.970157623291,2.91507625579834,,1.63957619667053,37.0544090270996,-0.036921925842762,0.0826555863022804,0.0,1.09604012966156,27.4227561950684,0.112313844263554,0.875199973583221,3.90108871459961,-0.342840045690536,289.056993484497,0.917344391345978,0.765975058078766,0.530325412750244,11.7990818023682,26.5275802612305,1.46335124969482,2.88000011444092,2.32610321044922,0.781547605991364,0.0459229797124863
InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,38.7088165283203,1.0,34.2422561645508,0.5,4.47626686096191,,2.09586048126221,103.730003356934,1.16360104084015,33.0105018615723,0.348315328359604,0.0666119530797005,2.0,0.720294833183289,32.4600944519043,-0.233015611767769,1.6003999710083,3.040118932724,,265.141997337341,0.93338805437088,2.56128025054932,0.574996471405029,11.2868919372559,16.8635940551758,2.21410799026489,4.0,2.25105738639832,1.22706735134125,0.0328049883246422
InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,19.9918880462646,0.0,18.9876708984375,0.0,3.62861251831055,31.9720726013184,2.82641243934631,45.6100006103516,1.89902973175049,21.2622108459473,0.13592617213726,0.0397684201598167,1.0,0.932142496109009,18.1702175140381,-0.0589711889624596,-0.310799986124039,2.43549990653992,-0.26749187707901,194.193997383118,0.960231602191925,0.0965966433286667,0.480744242668152,10.1073045730591,11.8740177154541,0.930532336235046,3.59183669090271,1.62101149559021,0.332189947366714,0.0248693432658911
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,25.7896118164062,0.0,0.377383828163147,0.0,0.0,78.9185180664062,0.0,0.0,0.0,62.6835975646973,0.031750425696373,0.00162394519429654,0.0,0.0,12.5561504364014,0.0,1.82099997997284,0.810159802436829,-0.125714510679245,162.820997238159,0.998376071453094,3.31604099273682,0.343082278966904,4.80909824371338,2.46026206016541,0.0,,0.0,1.4578629732132,0.010586915537715
InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,55.3989868164062,0.0,54.4778671264648,0.0,1.79692077636719,34.9720077514648,1.04569065570831,,0.757674813270569,42.2110023498535,-0.0379353202879429,0.114105209708214,0.0,0.24280709028244,19.1393203735352,0.115531235933304,2.59060001373291,1.85236847400665,-0.227811336517334,227.884994506836,0.885894775390625,6.71120834350586,0.596811354160309,8.2148380279541,18.8154811859131,1.43480038642883,2.5,1.4123170375824,1.90415191650391,0.0394094809889793
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,46.1001358032227,0.0,83.3864288330078,0.16666667163372,3.97332954406738,31.9743118286133,1.43757474422455,159.699996948242,0.721085786819458,43.9210891723633,0.20611684024334,0.139944016933441,2.0,0.427973181009293,34.3384819030762,-0.0712106227874756,2.10220003128052,3.06819462776184,-0.243695974349976,336.334999084473,0.860055983066559,4.41924476623535,0.388138920068741,15.0960817337036,14.7785863876343,1.66264796257019,9.58579921722412,1.13448333740234,1.16998076438904,0.0248022954910994
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,43.5762176513672,0.0,99.5797653198242,0.25,1.30935895442963,15.9987030029297,0.756208419799805,46.5299987792969,0.424472123384476,13.3234071731567,0.106573946774006,0.271024525165558,1.0,0.131597489118576,12.3283681869507,-0.161003842949867,0.655900001525879,1.89001595973969,-0.38532742857933,144.08499622345,0.728975474834442,0.430204808712006,0.551077365875244,6.07311105728149,17.0461139678955,0.367900490760803,2.21453285217285,0.404318660497665,0.17838516831398,0.0463941171765327
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,27.1807460784912,0.0,0.377383828163147,0.0,0.0,34.9710578918457,0.0,0.0,0.0,27.1382598876953,0.0365601144731045,0.00164756597951055,0.0,0.0,8.85521221160889,0.0,1.6172000169754,0.809789657592773,-0.14991594851017,118.369997024536,0.998352408409119,2.6153359413147,0.39999982714653,3.97903060913086,2.52378058433533,0.0,,0.0,0.841697573661804,0.0110182128846645
InChI%3D1S%2FC12H14N4O2S%2Fc1-8-7-9%282%2915-12%2814-8%2916-19%2817%2C18%2911-5-3-10%2813%294-6-11%2Fh3-7H%2C13H2%2C1-2H3%2C%28H%2C14%2C15%2C16%29,51.9439811706543,0.0,131.431167602539,0.5,3.15368890762329,31.9720726013184,2.12812280654907,106.349998474121,1.27753162384033,28.1166439056396,0.152023047208786,0.251139879226685,2.0,0.815415441989899,29.893159866333,-0.183246836066246,-1.01160001754761,3.23190212249756,-0.302525997161865,264.224996566772,0.748860120773315,1.02333450317383,0.551823496818542,11.0421352386475,20.8242778778076,1.23224484920502,4.23140478134155,1.48014712333679,0.870458662509918,0.0397912226617336
InChI%3D1S%2FC15H16F5NO2S2%2Fc1-6%282%295-7-8%2813%2822%2924-3%2910%2812%2816%2917%2921-11%2815%2818%2C19%2920%299%287%2914%2823%2925-4%2Fh6%2C12H%2C5H2%2C1-4H3,76.0867919921875,0.0,159.807022094727,0.16666667163372,4.34520292282104,31.9730739593506,3.13783168792725,,2.4225537776947,46.6746520996094,-0.0663617625832558,0.24855200946331,2.0,1.64914071559906,35.5846214294434,0.26993465423584,3.53119993209839,5.41102743148804,-0.282065600156784,385.293992996216,0.751447975635529,12.4693737030029,0.412149786949158,15.4648294448853,22.720027923584,1.84358870983124,5.48960304260254,2.78801798820496,1.16746771335602,0.035337045788765
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,54.6971244812012,0.0,0.0,0.0,5.8567099571228,34.9739570617676,3.38137316703796,0.0,1.95223665237427,58.2765197753906,-0.149364098906517,0.0,0.0,0.998824298381805,23.7104244232178,-0.0746820494532585,4.16340017318726,2.15804243087769,-0.204267740249634,284.783992767334,1.0,17.3339004516602,0.432917088270187,10.2674617767334,4.20565462112427,4.48108768463135,1.5625,6.42127370834351,1.30930733680725,0.0111308004707098
InChI%3D1S%2FC17H21ClN2O2S%2Fc1-11-15%2812-7-9-13%2818%2910-8-12%2923-17%2822%2920%2811%2916%2821%2919-14-5-3-2-4-6-14%2Fh7-11%2C14-15H%2C2-6H2%2C1H3%2C%28H%2C19%2C21%29,64.2416610717773,0.0,127.30525970459,0.25,6.12692928314209,34.9688529968262,4.58054256439209,,3.05255317687988,39.1094207763672,0.294597148895264,0.184304431080818,1.0,1.60999727249146,31.7864189147949,-0.258606433868408,0.835500001907349,3.21020030975342,-0.335365861654282,331.718994140625,0.815695583820343,0.698060274124146,0.538891315460205,14.6855134963989,30.5919799804688,2.31317949295044,4.15879011154175,3.3968391418457,0.988576531410217,0.0442891158163548
InChI%3D1S%2FC7H10N4O3%2Fc1-3-9-7%2813%2910-6%2812%295%284-8%2911-14-2%2Fh3H2%2C1-2H3%2C%28H2%2C9%2C10%2C12%2C13%29,66.6535491943359,0.0,195.702407836914,0.25,1.00571620464325,15.9987077713013,0.526973247528076,110.559997558594,0.200148522853851,17.7633590698242,0.0140708051621914,0.434558928012848,0.0,0.0807488411664963,15.5468530654907,-0.213020637631416,-0.285199999809265,1.62334871292114,-0.34249871969223,188.101996421814,0.565441071987152,0.0813390389084816,0.543918490409851,7.7986364364624,24.3142566680908,0.224165916442871,6.1875,0.223265647888184,0.150623053312302,0.0539900213479996
InChI%3D1S%2FC15H16O2%2Fc1-15%282%2C11-3-7-13%2816%298-4-11%2912-5-9-14%2817%2910-6-12%2Fh3-10%2C16-17H%2C1-2H3,51.475757598877,0.0,115.778419494629,0.100000001490116,3.17798519134521,15.995922088623,1.92286026477814,40.4599990844727,1.19927704334259,18.5489387512207,-0.0228597111999989,0.252290725708008,0.0,0.683928191661835,18.6641845703125,0.000379105564206839,2.20359992980957,2.86595034599304,-0.361399173736572,212.162994384766,0.747709274291992,4.85585308074951,0.45994159579277,10.0132293701172,21.918981552124,1.93594992160797,3.0625,2.15356278419495,1.06573784351349,0.0477632693946362
InChI%3D1S%2FC9H16ClN5%2Fc1-5%282%2911-8-13-7%2810%2914-9%2815-8%2912-6%283%294%2Fh5-6H%2C1-4H3%2C%28H2%2C11%2C12%2C13%2C14%2C15%29,35.1177597045898,0.0,33.3106994628906,0.0,1.75650143623352,34.9693794250488,1.32265496253967,,0.715730845928192,24.5126934051514,0.350153028964996,0.0659465566277504,0.0,0.528456151485443,18.6135902404785,-0.387172669172287,0.470499992370605,3.73598265647888,-0.26040056347847,213.586996078491,0.934053421020508,0.221370249986649,0.602670550346375,10.2603712081909,16.8145999908447,0.606863439083099,5.03999996185303,0.84347414970398,0.791864573955536,0.033288549631834
InChI%3D1S%2FC22H19Br2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,73.9939804077148,0.0,114.182662963867,0.0,5.32317113876343,78.9193344116211,3.59800577163696,59.3199996948242,2.79886937141418,117.199577331543,-0.00556599581614137,0.150590345263481,1.0,1.34226477146149,43.1319961547852,0.081038810312748,3.65490007400513,3.12068796157837,-0.310028165578842,486.053990364075,0.849409639835358,13.3582935333252,0.455032110214233,18.6054344177246,25.8177452087402,2.83225297927856,5.79561042785645,3.18116474151611,2.54304909706116,0.034049853682518
InChI%3D1S%2FC13H17F3N4O4%2Fc1-3-5-18%286-4-2%2911-9%2819%2821%2922%297-8%2813%2814%2C15%2916%2910%2817%2912%2811%2920%2823%2924%2Fh7H%2C3-6%2C17H2%2C1-2H3,56.7401695251465,0.0,24.7873287200928,1.44224953651428,3.28121733665466,,2.40479063987732,97.5400009155273,1.59360158443451,33.0439605712891,0.0322883389890194,0.0436071939766407,4.0,0.937587320804596,28.9563312530518,-0.0117731476202607,-0.181999996304512,2.87318682670593,,333.160991668701,0.95639282464981,0.0331239998340607,0.474894642829895,13.0916547775269,14.8745422363281,1.29876804351807,5.25,1.8911052942276,0.641170024871826,0.0261680893599987
InChI%3D1S%2FC11H12NO4PS2%2Fc1-15-17%2818%2C16-2%2919-7-12-10%2813%298-5-3-4-6-9%288%2911%2812%2914%2Fh3-6H%2C7H2%2C1-2H3,52.4141540527344,1.0,110.953765869141,0.25,8.28730201721191,31.9730739593506,4.34345674514771,,2.91153860092163,40.3637847900391,0.44041919708252,0.192754566669464,2.0,2.15002489089966,40.1371078491211,-0.508147478103638,1.82260000705719,2.79770517349243,-0.349231123924255,305.231998443604,0.807245433330536,3.32187080383301,0.570693671703339,12.8878450393677,26.035982131958,4.90544033050537,3.02958583831787,4.91610479354858,2.5055718421936,0.0452310405671597
InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,39.8510780334473,0.0,77.2700500488281,0.0,0.893088161945343,15.9949169158936,0.474321842193604,46.25,0.308288514614105,9.13445663452148,-0.00484593026340008,0.248376235365868,0.0,0.0569202154874802,8.49827766418457,-0.00194008101243526,-0.356400012969971,1.76639986038208,-0.360429763793945,102.071997642517,0.751623749732971,0.127020955085754,0.502843379974365,4.33396482467651,18.9380931854248,0.197177410125732,1.79999995231628,0.155508920550346,0.17076064646244,0.0608744546771049
InChI%3D1S%2FC11H10ClNO3S%2Fc1-2-16-9%2814%296-13-10-7%2812%294-3-5-8%2810%2917-11%2813%2915%2Fh3-5H%2C2%2C6H2%2C1H3,47.5538673400879,0.0,94.7961044311523,0.200000002980232,3.47922301292419,34.9693794250488,2.80981612205505,,1.77165150642395,33.5239028930664,0.0792026743292809,0.20117324590683,2.0,1.07084047794342,25.1182308197021,0.179964393377304,1.41250002384186,2.04443788528442,-0.31495663523674,261.644995689392,0.79882675409317,1.99515628814697,0.536909341812134,10.6768608093262,12.1970672607422,1.37785613536835,2.87970614433289,2.3014349937439,0.646127700805664,0.0258842259645462
InChI%3D1S%2FC14H18N2O4%2Fc1-10-5-4-6-11%282%2913%2810%2916%2812%2817%299-19-3%2915-7-8-20-14%2815%2918%2Fh4-6H%2C7-9H2%2C1-3H3,59.0315246582031,0.0,124.191101074219,0.200000002980232,3.13614439964294,16.0062847137451,2.27128291130066,,1.29280471801758,23.8178520202637,-0.00527224410325289,0.226730182766914,2.0,0.69880086183548,24.0172805786133,0.303887844085693,0.900200009346008,3.45457363128662,-0.374778240919113,260.163993835449,0.773269832134247,0.810360014438629,0.438345789909363,11.8807916641235,24.3621025085449,1.17084240913391,3.62130188941956,1.79791593551636,0.567105054855347,0.0444768108427525
InChI%3D1S%2FC14H17Cl2NO2%2Fc1-14%287-3-2-4-8-14%2913%2819%2917-9-5-6-10%2818%2912%2816%2911%289%2915%2Fh5-6%2C18H%2C2-4%2C7-8H2%2C1H3%2C%28H%2C17%2C19%29,55.2409820556641,0.0,100.693077087402,0.142857149243355,4.62678146362305,34.970157623291,2.782062292099,52.8199996948242,1.86355423927307,36.3344345092773,-0.0435420349240303,0.196199163794518,0.0,0.898856818675995,24.9000301361084,-0.00631338218227029,0.582300007343292,2.4239547252655,-0.358425915241241,285.064992904663,0.803800821304321,0.339073300361633,0.444526433944702,12.2996616363525,19.1477069854736,2.42541885375977,3.36596059799194,2.76627659797668,1.19112622737885,0.0373090580105782
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,32.4069976806641,0.0,73.3349838256836,0.0,1.49049186706543,15.9949169158936,0.725598752498627,20.2299995422363,0.430706411600113,9.77446937561035,-0.0144942896440625,0.210509940981865,0.0,0.136375516653061,9.33209228515625,0.00738464342430234,1.73310005664825,2.53621101379395,-0.36041197180748,112.086997032166,0.789490044116974,3.00363564491272,0.527140736579895,5.67926454544067,17.3166313171387,0.69114488363266,1.70414197444916,0.549603521823883,0.363210737705231,0.0497078336775303
InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,45.8104515075684,0.0,58.2863616943359,0.0,2.660893201828,14.0050935745239,1.85645461082458,,1.37801265716553,17.079963684082,-0.0116993337869644,0.125999048352242,0.0,0.744451701641083,18.6647415161133,-0.0403198376297951,-0.636900007724762,2.49091911315918,-0.303382873535156,198.163995742798,0.87400096654892,0.405641615390778,0.569812119007111,8.64336585998535,25.563268661499,0.835825800895691,2.20415234565735,1.06333565711975,0.488216191530228,0.055260743945837
InChI%3D1S%2FC9H11BrN2O2%2Fc1-12%2814-2%299%2813%2911-8-5-3-7%2810%294-6-8%2Fh3-6H%2C1-2H3%2C%28H%2C11%2C13%29,39.2288665771484,0.0,55.1457595825195,0.0,2.18402051925659,78.9183349609375,1.08266484737396,41.5699996948242,0.794103801250458,59.5270042419434,-0.0171118266880512,0.123694010078907,1.0,0.357253581285477,21.5350666046143,0.130103036761284,0.832099974155426,2.17729330062866,-0.293244421482086,248.014995574951,0.876305997371674,0.692390382289886,0.582107722759247,9.53707218170166,15.5975799560547,0.777153849601746,3.96000003814697,0.640596330165863,0.547590792179108,0.0349859595298767
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,33.881534576416,0.0,72.8154525756836,0.0,1.58915197849274,15.9989643096924,1.2160941362381,44.7599983215332,0.584344267845154,15.0978765487671,0.249255999922752,0.166637867689133,1.0,0.368961304426193,14.3246440887451,-0.252439826726913,-0.0710000023245811,2.84094285964966,-0.349194437265396,160.083995819092,0.833362102508545,0.00504099996760488,0.459586918354034,7.57215070724487,15.1234331130981,0.464261829853058,3.515625,0.732688903808594,0.414266437292099,0.0346099175512791
InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,10.7817211151123,0.0,0.0,0.0,2.91421365737915,14.003077507019,2.06066012382507,,1.45710682868958,8.35998821258545,0.0183147843927145,0.0,0.0,0.5,8.66474056243896,0.00603675283491611,-2.08010005950928,1.53587162494659,-0.348017334938049,98.0839977264404,1.0,4.32681608200073,0.551114976406097,6.24264049530029,10.2959442138672,1.70710682868958,1.79999995231628,2.06066012382507,1.70710682868958,0.0325803011655807
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,36.0416374206543,0.0,0.0,0.0,1.71428573131561,34.9720077514648,0.0,0.0,0.0,36.8510131835938,-0.104592353105545,0.0,0.0,0.0,12.8069496154785,0.0697282329201698,2.39919996261597,0.864672780036926,-0.173516392707825,165.833995819092,1.0,5.75616073608398,0.687977492809296,5.69027423858643,3.2012095451355,1.94381725788116,3.0,0.0,0.857142865657806,0.0117784207686782
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,39.695255279541,0.0,87.4838333129883,0.0,1.40790450572968,31.972677230835,0.294998288154602,79.4800033569336,0.167138949036598,18.3966674804688,0.0902719870209694,0.218523532152176,0.0,0.0954124182462692,14.0557765960693,0.0347242802381516,0.972699999809265,3.55951142311096,-0.32415696978569,152.13399887085,0.781476438045502,0.946145296096802,0.654987454414368,6.97463417053223,16.0325489044189,0.444746911525726,5.53086423873901,0.195091232657433,0.314686119556427,0.0400472767651081
InChI%3D1S%2FC14H18ClN3O2%2Fc1-14%282%2C3%2912%2819%2913%2818-9-16-8-17-18%2920-11-6-4-10%2815%295-7-11%2Fh4-9%2C12-13%2C19H%2C1-3H3,49.1287689208984,0.0,53.9077682495117,0.0,3.476322889328,34.9688529968262,2.07447123527527,60.1699981689453,1.34212267398834,30.3416557312012,-0.0349109284579754,0.096946343779564,0.0,0.743900299072266,25.1389274597168,0.091221734881401,1.53229999542236,4.64932584762573,-0.387899845838547,277.625993728638,0.903053641319275,2.34794330596924,0.365890473127365,12.814884185791,21.390230178833,1.87243902683258,4.4963264465332,1.86849462985992,1.84972977638245,0.038467638194561
InChI%3D1S%2FC22H19Cl2NO3%2Fc1-22%282%2917%2812-19%2823%2924%2920%2822%2921%2826%2928-18%2813-25%2914-7-6-10-16%2811-14%2927-15-8-4-3-5-9-15%2Fh3-12%2C17-18%2C20H%2C1-2H3,73.9968719482422,0.0,117.447074890137,0.0,5.04648208618164,34.969856262207,3.29991459846497,59.3199996948242,2.28256034851074,46.1089019775391,-0.000114276852400508,0.163182199001312,1.0,1.07736527919769,35.7301216125488,0.0854881331324577,3.4368999004364,3.10539507865906,-0.310028731822968,397.151989936829,0.836817800998688,11.8122816085815,0.459677994251251,16.9452991485596,22.3649425506592,2.40368151664734,5.79561042785645,2.63956999778748,1.80074167251587,0.031074084341526
InChI%3D1S%2FC10H12N3O3PS2%2Fc1-15-17%2818%2C16-2%2919-7-13-10%2814%298-5-3-4-6-9%288%2911-12-13%2Fh3-6H%2C7H2%2C1-2H3,45.5844612121582,,68.0743560791016,0.0,8.13727188110352,31.9730739593506,4.12775993347168,130.029998779297,2.71691417694092,40.3092918395996,0.293909937143326,0.12539379298687,1.0,1.82020795345306,40.5249900817871,-0.354140281677246,0.854099988937378,2.56669569015503,-0.347426176071167,305.235999107361,0.874606192111969,0.72948682308197,0.577623128890991,12.9795970916748,22.1958160400391,4.74324178695679,3.55555558204651,4.57761096954346,2.45992827415466,0.040884967893362
InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,21.4350337982178,0.0,23.3957767486572,0.0,2.49090623855591,31.9720726013184,1.89851129055023,45.6100006103516,1.3264023065567,21.2622108459473,0.144861578941345,0.0476546138525009,1.0,0.772484064102173,17.1702175140381,-0.0708579793572426,1.99590003490448,4.40157508850098,-0.267503768205643,194.193997383118,0.952345371246338,3.98361682891846,0.408233851194382,10.8562278747559,12.0551481246948,0.913992822170258,7.03999996185303,1.32603025436401,1.04010343551636,0.0245550069957972
InChI%3D1S%2FC16H17F5N2O2S%2Fc1-7%282%296-8-9%2815%2824%2925-3%2911%2813%2817%2918%2923-12%2816%2819%2C20%2921%2910%288%2914-22-4-5-26-14%2Fh7%2C13H%2C4-6H2%2C1-3H3,104.968231201172,0.0,201.931243896484,0.0,4.59855556488037,31.9725723266602,3.59945678710938,,2.37747883796692,41.9068870544434,-0.0241425950080156,0.262277036905289,1.0,1.67750775814056,34.9095115661621,0.236136689782143,2.82789993286133,4.94586229324341,-0.315378755331039,379.24499130249,0.737722933292389,7.99701833724976,0.478309094905853,15.1015119552612,45.8976020812988,1.70890617370605,5.09342575073242,2.67664432525635,1.09606504440308,0.0596137903630733
InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,42.9235687255859,0.0,0.0,3.1143274307251,1.51975381374359,,0.89577466249466,102.419998168945,0.58013653755188,20.7267780303955,0.0253361593931913,0.0,6.0,0.238571837544441,18.8193511962891,-0.00217214855365455,-1.1311000585556,3.76521730422974,,210.080995559692,1.0,1.27938723564148,0.482027322053909,7.02318143844604,8.13160705566406,0.535280406475067,3.5,0.532125055789948,0.335410207509995,0.0198229514062405
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,51.7893981933594,1.0,78.2107620239258,0.0,1.21125984191895,34.970157623291,0.517270445823669,54.5699996948242,0.284269422292709,35.1737976074219,0.545852959156036,0.180425122380257,1.0,0.146458253264427,24.6407566070557,-0.253500878810883,1.03320002555847,2.3745265007019,-0.287472993135452,213.919996261597,0.819574892520905,1.06750226020813,0.449724227190018,7.6492862701416,18.122730255127,0.504617691040039,4.44444465637207,0.386088639497757,0.553819298744202,0.0418074950575829
InChI%3D1S%2FC25H24F6N4%2Fc1-23%282%2915-32-22%2833-16-23%2935-34-21%2813-7-17-3-9-19%2810-4-17%2924%2826%2C27%2928%2914-8-18-5-11-20%2812-6-18%2925%2829%2C30%2931%2Fh3-14H%2C15-16H2%2C1-2H3%2C%28H2%2C32%2C33%2C35%29,79.2413787841797,0.0,33.6221084594727,0.0,5.05960083007812,,2.97998738288879,,2.0638587474823,45.4522171020508,0.177283003926277,0.0395666770637035,0.0,1.10510015487671,41.8478088378906,0.0135939018800855,3.05649995803833,9.22141456604004,,470.290987014771,0.960433304309845,9.34219264984131,0.467103362083435,19.0046310424805,25.4392967224121,1.99808990955353,10.0017232894897,1.90088188648224,1.96494150161743,0.0299370978027582
InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,,0.0,,0.0,38.8800010681152,31.073802947998,0.0,,0.0,26.601655960083,0.0,,0.0,0.0,39.9024810791016,0.0,-3.18639993667603,,-0.100000001490116,123.896003723145,,10.1531448364258,,5.36656332015991,,0.0,0.015625,0.0,12.960000038147,
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,33.0934181213379,0.0,0.0,0.0,0.534522473812103,34.9701538085938,0.303045749664307,0.0,0.0,20.4255065917969,0.0113530382514,0.0,0.0,0.0,7.90347480773926,-0.0365978591144085,1.51820003986359,0.750171899795532,-0.1925930082798,106.938997268677,1.0,2.30493116378784,0.497329831123352,4.12959432601929,9.09143543243408,0.0,4.0,0.0,0.0,0.0289225392043591
InChI%3D1S%2FC49H73NO14%2Fc1-25%282%2943-28%285%2917-18-48%2864-43%2923-35-20-34%2863-48%2916-15-27%284%2944%2826%283%2913-12-14-33-24-57-46-42%2852%2929%286%2919-36%2847%2853%2960-35%2949%2833%2C46%2954%2961-40-22-38%2856-11%2945%2831%288%2959-40%2962-39-21-37%2855-10%2941%2830%287%2958-39%2950-32%289%2951%2Fh12-15%2C17-19%2C25-26%2C28%2C30-31%2C34-46%2C52%2C54H%2C16%2C20-24H2%2C1-11H3%2C%28H%2C50%2C51%29,,0.0,,0.607379555702209,14.2921676635742,16.0083618164062,10.8400774002075,,7.5932936668396,75.2025527954102,-0.0454118326306343,,1.0,4.62508964538574,78.3025741577148,-0.134347945451736,-0.0340999998152256,,-0.386137217283249,826.531978607178,,0.00116281001828611,,39.455982208252,,6.3322696685791,11.4667711257935,9.326904296875,3.23596811294556,
InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,44.4398727416992,0.0,0.0,3.1143274307251,1.94183719158173,,1.15422284603119,102.419998168945,0.676073610782623,21.7267780303955,0.0294029656797647,0.0,6.0,0.311330437660217,19.8193511962891,0.0129863806068897,1.60720002651215,3.33300638198853,,222.091995239258,1.0,2.58309173583984,0.467909038066864,7.94583129882812,8.67858219146729,0.878476858139038,3.25,0.983613908290863,0.440438449382782,0.0189668145030737
InChI%3D1S%2FC17H29NO3S%2Fc1-5-8-14%2818-21-6-2%2917-15%2819%2910-13%2811-16%2817%2920%299-12%284%2922-7-3%2Fh12-13%2C17H%2C5-11H2%2C1-4H3,47.0384979248047,0.0,79.0573272705078,0.25,4.98520183563232,31.9720726013184,4.0403413772583,81.0299987792969,2.33313965797424,30.8111476898193,-0.121960677206516,0.12380476295948,2.0,1.68657195568085,27.0554981231689,-0.177381709218025,0.182099997997284,4.14216661453247,-0.381147384643555,298.257994651794,0.876195251941681,0.0331604108214378,0.445344567298889,15.078501701355,17.4410514831543,1.66449368000031,6.57439422607422,2.72431468963623,1.03424668312073,0.0273129045963287
InChI%3D1S%2FC19H34O3%2Fc1-15%282%2922-18%2820%2914-17%284%2911-8-10-16%283%2912-9-13-19%285%2C6%2921-7%2Fh8%2C11%2C14-16H%2C9-10%2C12-13H2%2C1-7H3,42.631649017334,0.0,66.6478576660156,0.0,3.64492082595825,15.9969291687012,2.08273434638977,35.5299987792969,1.06205248832703,24.3234062194824,0.0441020168364048,0.0878607705235481,1.0,0.934358060359955,22.6604595184326,0.0228212457150221,2.19770002365112,2.84837245941162,-0.378050208091736,276.205992698669,0.912139236927032,4.82988548278809,0.55397891998291,15.439923286438,19.0841407775879,1.66695773601532,13.1944446563721,1.53779053688049,1.58550930023193,0.0251583084464073
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%29,38.7705726623535,0.0,46.8295783996582,0.0,1.75364923477173,34.9688529968262,0.89448881149292,32.3400001525879,0.660433828830719,22.2071990966797,0.191924899816513,0.0982127338647842,1.0,0.272253513336182,16.1147556304932,-0.0961920469999313,0.902199983596802,1.68784165382385,-0.261067926883698,187.564995765686,0.901787281036377,0.81396484375,0.587337791919708,8.29875659942627,16.365873336792,0.673308968544006,3.70370364189148,0.459647655487061,0.541565895080566,0.0343231186270714
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,34.8145332336426,0.0,0.0,0.0,0.0,34.9701538085938,0.0,0.0,0.0,18.4255065917969,0.0174320582300425,0.0,0.0,0.0,5.90347480773926,0.0,1.07290005683899,0.569868922233582,-0.18513411283493,82.9169979095459,1.0,1.15111446380615,0.400000005960464,2.97489356994629,10.2760963439941,0.0,0.0,0.0,0.0,0.0378138162195683
InChI%3D1S%2FC10H9Cl4O4P%2Fc1-16-19%2815%2C17-2%2918-10%285-11%296-3-8%2813%299%2814%294-7%286%2912%2Fh3-5H%2C1-2H3,62.6777076721191,1.0,57.8316650390625,0.0,3.59411907196045,34.9720077514648,2.09565162658691,54.5699996948242,1.43395364284515,58.5993041992188,0.544003784656525,0.101865567266941,1.0,0.720889091491699,37.5442314147949,-0.2851822078228,2.73530006408691,2.76122689247131,-0.287458896636963,356.89199256897,0.898134410381317,7.48186588287354,0.506064414978027,13.0717735290527,16.3265266418457,1.72501111030579,4.23140478134155,1.88407516479492,0.804750144481659,0.0287577919661999
InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,25.7863960266113,0.0,39.8862152099609,0.0,1.43949389457703,15.9979429244995,0.805660843849182,20.2299995422363,0.366929084062576,9.77446937561035,0.00621890975162387,0.109594896435738,0.0,0.165854141116142,9.33209228515625,-0.0118222991004586,1.73310005664825,2.33234357833862,-0.385966002941132,112.086997032166,0.890405118465424,3.00363564491272,0.571564555168152,5.67926454544067,12.1743392944336,0.616456806659698,1.4693877696991,0.658118009567261,0.344576835632324,0.0334512926638126
InChI%3D1S%2FC15H18Cl2N2O3%2Fc1-8%282%2921-12-7-11%289%2816%296-10%2812%2917%2919-14%2820%2922-13%2818-19%2915%283%2C4%295%2Fh6-8H%2C1-5H3,55.6333274841309,0.0,87.8329772949219,0.0,3.63718104362488,34.969856262207,2.43437957763672,,1.6330189704895,40.4688911437988,0.10136341303587,0.143372535705566,1.0,0.932654917240143,29.422477722168,0.00276576145552099,2.32929992675781,4.13681888580322,-0.340750515460968,327.081992149353,0.856627464294434,5.4256386756897,0.5590500831604,14.7491464614868,18.077320098877,2.1981954574585,4.30839014053345,2.45004916191101,2.20462489128113,0.0295081827789545
InChI%3D1S%2FC12H4Cl2F6N4OS%2Fc13-5-1-4%2811%2815%2C16%2917%292-6%2814%298%285%2924-10%2822%299%287%283-21%2923-24%2926%2825%2912%2818%2C19%2920%2Fh1-2H%2C22H2,104.094993591309,0.0,119.064361572266,0.0,4.86111354827881,34.969856262207,3.59393405914307,,2.21415400505066,58.7799453735352,-0.0919504836201668,0.185590252280235,1.0,1.25060284137726,41.481071472168,0.177783161401749,3.11619997024536,2.16470575332642,-0.3133285343647,433.119990348816,0.814409732818604,9.71070289611816,0.49338287115097,14.1694602966309,27.3536529541016,2.51486754417419,4.54321002960205,3.62379121780396,1.31652355194092,0.0426371991634369
InChI%3D1S%2FC17H9ClF8N2O4%2Fc18-8-6-7%284-5-11%288%2931-16%2822%2C23%2914%2821%2932-17%2824%2C25%2926%2927-15%2830%2928-13%2829%2912-9%2819%292-1-3-10%2812%2920%2Fh1-6%2C14H%2C%28H2%2C27%2C28%2C29%2C30%29,99.2646789550781,0.0,220.908294677734,0.25,3.57955932617188,34.9688529968262,2.23681163787842,83.6399993896484,1.30607664585114,55.5469589233398,0.337180703878403,0.341836512088776,0.0,0.602151036262512,42.2633094787598,-0.0583386234939098,4.90850019454956,5.95066213607788,-0.344359338283539,483.633985519409,0.658163487911224,24.0933723449707,0.543267369270325,15.8044118881226,23.4583740234375,1.27839088439941,8.62809944152832,1.45984244346619,0.88196462392807,0.0362998098134995
InChI%3D1S%2FC18H41N7%2Fc19-17%2820%2924-15-11-7-3-1-5-9-13-23-14-10-6-2-4-8-12-16-25-18%2821%2922%2Fh23H%2C1-16H2%2C%28H4%2C19%2C20%2C24%29%28H4%2C21%2C22%2C25%29,53.8859024047852,0.0,61.6144866943359,0.0,4.19156122207642,14.0112638473511,2.73532772064209,135.830001831055,1.77255725860596,27.5199165344238,0.112157717347145,0.0887897983193398,0.0,1.13911056518555,25.6618518829346,-0.0243804603815079,-4.76900005340576,5.15571975708008,-0.316738575696945,314.246994018555,0.911210179328918,22.7433605194092,0.540331244468689,15.9684085845947,35.4370651245117,0.102062076330185,24.0,0.0721687823534012,0.144337564706802,0.0510667227208614
InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,33.6514358520508,0.0,90.0894012451172,0.0,1.35281479358673,15.9949169158936,0.858864784240723,,0.538210809230804,9.13445663452148,0.0312913693487644,0.280400604009628,0.0,0.341227769851685,8.66446208953857,-0.00867316219955683,-1.12339997291565,1.95041966438293,-0.348282009363174,102.071997642517,0.719599366188049,1.26202750205994,0.463389068841934,4.92996120452881,17.6604175567627,0.100000001490116,2.22222232818604,0.106066018342972,0.0707106813788414,0.0549675337970257
InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,63.9729690551758,1.0,77.1237487792969,0.0,4.85276556015015,34.971061706543,2.19068694114685,,1.51746463775635,53.5998229980469,0.367950886487961,0.128835707902908,0.0,0.818833470344543,36.3745613098145,-0.305433213710785,3.20760011672974,3.24460458755493,-0.31248414516449,315.480996131897,0.871164262294769,10.2886981964111,0.550258934497833,12.2173748016357,29.5430316925049,2.60245728492737,3.49519896507263,2.49464178085327,1.41261446475983,0.0493518188595772
InChI%3D1S%2FC11H10Cl2F2N4O3S%2Fc1-5-16-19%2811%2820%2918%285%2910%2814%2915%299-4-8%2817-23%282%2C21%2922%296%2812%293-7%289%2913%2Fh3-4%2C10%2C17H%2C1-2H3,78.7117691040039,0.0,145.300231933594,0.595275402069092,3.87579941749573,34.970157623291,2.85938143730164,,1.79836523532867,51.3207092285156,0.349033504724503,0.247047543525696,3.0,1.00670182704926,39.8184700012207,-0.345245897769928,0.762399971485138,3.7328770160675,-0.259612262248993,377.114993095398,0.752952456474304,0.58125376701355,0.600460469722748,13.8193988800049,19.9466648101807,1.84699952602386,4.34567880630493,2.5528392791748,1.37206614017487,0.033914428204298
InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,41.6642913818359,0.0,152.988464355469,1.62865054607391,4.37070941925049,31.9751644134521,2.87352848052979,,2.05656957626343,27.3533821105957,0.0306772291660309,0.418125718832016,4.0,0.98984706401825,28.9047393798828,-0.144587486982346,-0.374000012874603,2.73030066490173,-0.313254207372665,200.195999145508,0.581874251365662,0.139875993132591,0.616588950157166,7.78142642974854,7.13907527923584,2.93629193305969,1.70132327079773,3.81399273872375,1.28307926654816,0.0195114780217409
InChI%3D1S%2FC10H12ClNO2%2Fc1-7%282%2914-10%2813%2912-9-5-3-4-8%2811%296-9%2Fh3-7H%2C1-2H3%2C%28H%2C12%2C13%29,45.4964790344238,0.0,82.8874740600586,0.0,1.60915231704712,34.9693794250488,1.07780790328979,41.8199996948242,0.538180232048035,23.6216793060303,0.169149279594421,0.179858520627022,0.0,0.276656687259674,17.2803840637207,-0.0679980739951134,1.84669995307922,1.8568080663681,-0.325496584177017,201.567995071411,0.82014149427414,3.41030097007751,0.579323828220367,8.82332038879395,18.0460681915283,0.483002573251724,4.88888883590698,0.584433495998383,0.540044903755188,0.0391583777964115
InChI%3D1S%2FC12H16ClNOS%2Fc1-3-14%284-2%2912%2815%2916-9-10-5-7-11%2813%298-6-10%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,32.8184242248535,0.0,22.2000980377197,0.0,3.53200483322144,34.9688529968262,2.34814858436584,45.6100006103516,1.39078009128571,30.9749641418457,0.143806740641594,0.0436857640743256,1.0,0.839963138103485,22.121955871582,-0.082731194794178,2.76769995689392,2.28880000114441,-0.267500817775726,241.657996177673,0.956314265727997,7.66016340255737,0.628344058990479,11.1448211669922,13.7142677307129,1.14199006557465,4.81663513183594,1.40148568153381,0.530440151691437,0.0269871894270182
InChI%3D1S%2FC14H16O6%2Fc1-3-18-12%2815%299-20-14%2817%2911-8-6-5-7-10%2811%2913%2816%2919-4-2%2Fh5-8H%2C3-4%2C9H2%2C1-2H3,72.0617752075195,0.0,181.664672851562,0.512992799282074,2.26876330375671,15.9999361038208,1.45283901691437,78.9000015258789,0.817119419574738,24.6468143463135,0.116195566952229,0.283966034650803,3.0,0.387391597032547,22.9888286590576,0.202155575156212,1.24249994754791,4.3975887298584,-0.314549595117569,264.147993087769,0.71603399515152,1.54380619525909,0.537666738033295,11.3802108764648,36.500316619873,0.571114242076874,6.11999988555908,0.732654929161072,0.286596477031708,0.0570548474788666
InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,43.3139877319336,0.0,0.0,3.1143274307251,1.6722936630249,,1.00931572914124,,0.667389750480652,21.8067417144775,0.38452285528183,0.0,6.0,0.266233772039413,20.3978710174561,-0.391737699508667,-1.65719997882843,2.52253365516663,,216.068996429443,1.0,2.74631190299988,0.490294873714447,7.25409173965454,10.2488174438477,0.654698491096497,3.5,0.652071237564087,0.400000005960464,0.0240559037774801
InChI%3D1S%2FC10H7N3S%2Fc1-2-4-8-7%283-1%2912-10%2813-8%299-5-14-6-11-9%2Fh1-6H%2C%28H%2C12%2C13%29,36.8288116455078,0.0,31.7202682495117,0.0,3.66204619407654,31.9720726013184,2.94604754447937,,1.62337851524353,21.2077178955078,-0.0122238481417298,0.0758132040500641,0.0,1.03595471382141,20.3366813659668,0.0627132728695869,-0.0619000010192394,1.46768987178802,-0.328225016593933,194.197998046875,0.924186825752258,0.00383161008358002,0.559683084487915,8.60305976867676,17.7474956512451,0.851616382598877,1.75999999046326,1.36096084117889,0.34552201628685,0.0424175001680851
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,51.843189239502,0.0,130.886291503906,0.16666667163372,1.8198299407959,31.972677230835,0.94701474905014,99.7900009155273,0.480935782194138,23.5311241149902,0.0755857601761818,0.271023541688919,1.0,0.123080663383007,18.8864231109619,0.117517948150635,0.532599985599518,3.08804535865784,-0.324189305305481,206.161997795105,0.728976488113403,0.283662766218185,0.55682897567749,9.33009624481201,19.4888019561768,0.739745199680328,5.48096895217896,0.80246776342392,0.447005808353424,0.040355060249567
InChI%3D1S%2FC12H14N4O4S2%2Fc1-19-11%2817%2915-9%2821%2913-7-5-3-4-6-8%287%2914-10%2822%2916-12%2818%2920-2%2Fh3-6H%2C1-2H3%2C%28H2%2C13%2C15%2C17%2C21%29%28H2%2C14%2C16%2C18%2C22%29,84.9013214111328,0.0,148.915481567383,0.090909093618393,2.47907018661499,31.9730739593506,1.56766033172607,185.960006713867,0.95037716627121,38.7933349609375,0.554872155189514,0.205640554428101,0.0,0.393195003271103,28.6616039276123,-0.386142015457153,2.48860001564026,3.35416340827942,-0.343953132629395,328.28999710083,0.794359445571899,6.1931300163269,0.509193420410156,13.4924612045288,41.843563079834,0.662158608436584,7.90842866897583,0.850423991680145,0.479077249765396,0.057782668620348
InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,52.1380653381348,0.0,109.358840942383,0.0,0.0,16.0059242248535,0.0,17.0699996948242,0.0,2.77446913719177,0.0,0.376616418361664,1.0,0.0,1.33209192752838,0.0,-0.884100019931793,0.430184900760651,-0.394532114267349,28.0099992752075,0.623383581638336,0.781632781028748,0.495190024375916,1.11535501480103,18.6172637939453,0.0,0.0,0.0,0.0,0.0641152337193489
InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,26.7083778381348,1.0,20.0896911621094,0.0,8.61229228973389,31.9740753173828,8.20345878601074,110.959999084473,5.30291700363159,40.5826110839844,0.203384175896645,0.0344774015247822,0.0,5.70128536224365,36.3139381408691,-0.193389430642128,3.69370007514954,2.44362950325012,-0.322603613138199,267.272001266479,0.965522587299347,13.6434192657471,0.716696679592133,13.4536924362183,13.2305212020874,4.59107398986816,7.875,7.70150947570801,4.52800750732422,0.0227058734744787
InChI%3D1S%2FC18H24N2O6%2Fc1-3-5-6-7-8-9-11-14-12-15%2819%2822%2923%2918%2816%2813-14%2920%2824%2925%2926-17%2821%2910-4-2%2Fh4%2C10%2C12-13H%2C3%2C5-9%2C11H2%2C1-2H3,52.8948097229004,0.0,33.2241744995117,2.07621812820435,3.82730865478516,,2.55548405647278,94.5800018310547,1.68630254268646,31.3667907714844,-0.0165358185768127,0.0401611365377903,5.0,1.02587997913361,29.5425109863281,-0.00755815440788865,0.931100010871887,1.64127779006958,,340.205991744995,0.9598388671875,0.86694723367691,0.516753137111664,15.1030654907227,17.5016326904297,0.750617384910583,8.71005916595459,0.984640419483185,0.420629739761353,0.0211558435112238
InChI%3D1S%2FC22H23ClN2O9%2Fc1-21%2833%2911-6%2823%294-5-7%2826%298%2811%2915%2827%299-12%2821%2917%2829%2913-14%2825%282%293%2916%2828%2910%2820%2824%2932%2919%2831%2922%2813%2C34%2918%289%2930%2Fh4-5%2C12-14%2C17%2C26-27%2C29%2C32-34H%2C24H2%2C1-3H3,114.534675598145,0.0,291.294799804688,6.59288120269775,7.38569402694702,,6.01271295547485,201.850006103516,4.43105220794678,49.4029502868652,-0.00809720903635025,0.40342128276825,3.0,2.89141702651978,42.6053047180176,-0.364670753479004,-3.22429990768433,4.28732824325562,,471.699988365173,0.59657871723175,10.396110534668,0.497117877006531,19.0305862426758,37.1004905700684,4.47846221923828,3.51734066009521,7.35136604309082,2.07464027404785,0.051381379365921