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

SMILES,PolarSurfaceArea,MDEO-11,ALogP,khs.dsssP,VP-0,VC-3,PPSA-3,TopoPSA,VPC-4,DPSA-3,VPC-5,VP-3,FPSA-3,ATSm1,VP-4,RPSA,ATSc3,khs.dO,TPSA,ATSm2,ATSc4,BCUTp-1l,VP-5,Weta3.unity,VP-6,RHSA,BCUTw-1h,ALogp2,Wlambda2.unity,BCUTc-1l
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InChI%3D1S%2FC5H10N2S2%2Fc1-6-3-7%282%295%288%299-4-6%2Fh3-4H2%2C1-2H3,65.07,0.0,1.60210001468658,0.0,7.25813055038452,0.717130899429321,10.1597747802734,,1.64162218570709,18.2425918579102,1.45725953578949,2.96736240386963,0.0278524272143841,21.9754829406738,1.64274454116821,0.0208314657211304,0.204911604523659,0.0,7.59872722625732,15.0064668655396,-0.139732643961906,6.4361834526062,1.30242133140564,0.606947898864746,0.48155152797699,0.97916853427887,31.9733581542969,2.56672430038452,1.81067276000977,-0.28320986032486
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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%2C1-3H3,26.3,0.0,5.16009998321533,0.0,17.1422424316406,1.81872248649597,19.7042350769043,26.2999992370605,3.09238886833191,58.2665710449219,3.23703503608704,5.83561897277832,0.0273288376629353,42.767822265625,3.5653920173645,0.039030134677887,0.0362757034599781,1.0,28.1409301757812,35.6933670043945,0.0457729212939739,3.81638312339783,2.39987826347351,0.629984617233276,1.27447426319122,0.960969865322113,34.9688529968262,26.6266326904297,3.77748680114746,-0.310693174600601
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%29,53.02,0.5,1.49660003185272,0.0,8.87986373901367,0.600024223327637,25.5839424133301,50.189998626709,1.02386450767517,69.9832000732422,1.37711954116821,2.50419282913208,0.0529925785958767,32.3344345092773,1.75336956977844,0.305195271968842,-0.00148902332875878,1.0,147.343246459961,20.9000301361084,-0.165257200598717,4.60350942611694,1.15106785297394,0.528343200683594,0.612984657287598,0.694804728031158,34.9698524475098,2.23981165885925,3.31193017959595,-0.327644616365433
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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%2C1-3H3,74.3,0.5,3.56259989738464,0.0,13.2579307556152,2.69251680374146,11.5796756744385,74.3000030517578,2.97250461578369,40.0451698303223,3.92145895957947,4.49834871292114,0.0221480652689934,50.4519729614258,3.18651390075684,0.00153825827874243,0.250029951334,2.0,0.804247736930847,37.1067924499512,0.0220525972545147,6.13445281982422,2.41595697402954,0.504303812980652,1.37274444103241,0.998461723327637,34.969856262207,12.6921186447144,3.12164831161499,-0.24310927093029
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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%2C2H3,46.61,0.25,2.34859991073608,0.0,10.9562530517578,1.01448941230774,14.9251155853271,,1.50785207748413,58.8973541259766,2.03949403762817,3.0411159992218,0.0267202332615852,36.1089019775391,2.11012005805969,0.157979279756546,0.205278247594833,2.0,88.2424621582031,24.7303981781006,-0.179456248879433,4.90685224533081,1.15123641490936,0.588421761989594,0.687051653862,0.842020690441132,34.9698524475098,5.51592206954956,2.16404747962952,-0.349143147468567
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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%2C1-2H3,123.04,0.25,3.20600008964539,1.0,16.0133018493652,2.71467137336731,19.1990852355957,,4.62140369415283,54.3469390869141,8.11710739135742,9.11801624298096,0.0288362111896276,52.0765380859375,8.16128063201904,0.113818727433681,0.348392695188522,2.0,75.7802581787109,46.0888442993164,-0.323000848293304,5.35171270370483,5.38505029678345,0.541366636753082,3.0725269317627,0.88618129491806,34.9688529968262,10.2784357070923,3.70980000495911,-0.349189281463623
InChI%3D1S%2FC6HCl5O%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H,20.23,0.0,2.68379998207092,,9.11668109893799,0.764585077762604,16.154333114624,20.2299995422363,2.30384564399719,67.3592910766602,2.87501883506775,3.44343066215515,0.0349247679114342,51.3382377624512,1.72171533107758,0.125486448407173,-0.111216224730015,,58.0433311462402,22.0907783508301,-0.0553342513740063,6.18343162536621,0.860857665538788,0.489685505628586,0.383553832769394,0.874513566493988,34.9729766845703,7.20278263092041,2.64125227928162,-0.356198877096176
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%2C1H3,77.38,0.0,1.0974999666214,0.0,15.9834108352661,0.446607679128647,28.8979034423828,,0.696404218673706,64.737907409668,0.91174066066742,4.68397998809814,0.0336242653429508,41.1094207763672,3.18412828445435,0.057377252727747,0.0709676966071129,1.0,49.3120727539062,32.9799423217773,-0.0253239423036575,5.14125823974609,2.14270162582397,0.616965055465698,1.32538497447968,0.94262272119522,34.9688529968262,1.20450627803802,3.54245185852051,-0.266990154981613
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%2C1-3H3,29.54,0.0,1.31169998645782,0.0,12.2967262268066,0.496786832809448,18.3748836517334,29.5400009155273,1.15595817565918,34.2197303771973,1.55945336818695,3.47625875473022,0.0307574942708015,21.9089260101318,2.33170771598816,0.0575064308941364,-0.0768917500972748,1.0,34.3550109863281,22.4948310852051,0.173260554671288,5.25433588027954,1.35410368442535,0.541794955730438,0.606803238391876,0.942493557929993,15.9959239959717,1.72055685520172,2.60248303413391,-0.332817196846008
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%2C1-2H3,48.0,0.0,1.21010005474091,0.0,16.1613292694092,0.710176825523376,25.2402305603027,,1.4532151222229,66.2344284057617,1.782719373703,4.69231748580933,0.0381344109773636,38.1706161499023,3.0910267829895,0.13825848698616,-0.0707837417721748,1.0,91.5099029541016,33.7749366760254,0.278423577547073,4.93645620346069,2.1231734752655,0.385327041149139,1.13411295413971,0.861741483211517,34.9688529968262,1.46434199810028,6.04788780212402,-0.378121942281723
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InChI%3D1S%2FC4H7Br2Cl2O4P%2Fc1-10-13%289%2C11-2%2912-3%285%294%286%2C7%298%2Fh3H%2C1-2H3,54.57,0.0,2.87529993057251,1.0,11.5772085189819,3.33353495597839,9.28039073944092,54.5699996948242,5.41833448410034,45.3233528137207,3.47051763534546,4.15257549285889,0.0214564241468906,123.689979553223,1.05312252044678,0.133544847369194,0.540416538715363,1.0,57.7611846923828,37.9461097717285,-0.281187504529953,3.67474341392517,0.728197395801544,0.513417840003967,0.27329483628273,0.866455137729645,78.91943359375,8.26735019683838,2.86154270172119,-0.287688881158829
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%2C1-2H3,59.32,0.0,3.34669995307922,0.0,17.2459125518799,1.84618031978607,25.4887657165527,59.3199996948242,2.49684023857117,86.3436126708984,2.70376133918762,5.13575649261475,0.0344775952398777,48.6109466552734,3.31092739105225,0.227557823061943,-0.061634935438633,1.0,168.230056762695,37.3119049072266,0.16561795771122,4.54064416885376,2.31452298164368,0.40102019906044,1.10724103450775,0.772442162036896,34.969856262207,11.2004013061523,3.63881087303162,-0.307072520256042
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%29,73.21,0.696238338947296,1.11790001392365,0.0,12.8896455764771,0.995753526687622,19.1688804626465,,1.27205157279968,67.7149963378906,1.86974239349365,3.12200856208801,0.0323457643389702,39.8288803100586,2.39520812034607,0.228324890136719,0.399855703115463,2.0,135.310836791992,28.2292327880859,-0.441376090049744,5.18118906021118,1.28845059871674,0.543706953525543,0.822535634040833,0.771675109863281,34.969856262207,1.24970042705536,2.72560524940491,-0.335412532091141
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%2C1-5H3,95.37,0.0,2.0171000957489,1.0,13.7544717788696,1.44108521938324,18.0543956756592,95.370002746582,1.90711963176727,26.9665679931641,2.66581845283508,4.55974721908569,0.0297475904226303,33.8215484619141,3.38412761688232,0.0432875975966454,0.413914769887924,0.0,26.2720928192139,33.8517189025879,-0.362432897090912,4.99172258377075,1.54264938831329,0.474883526563644,0.986797273159027,0.956712424755096,31.9720726013184,4.06869220733643,4.80460453033447,-0.309417396783829
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InChI%3D1S%2FC12H13NO2S%2Fc1-9-11%2816-8-7-15-9%2912%2814%2913-10-5-3-2-4-6-10%2Fh2-6H%2C7-8H2%2C1H3%2C%28H%2C13%2C14%29,67.12,0.0,0.391799986362457,0.0,9.82838535308838,0.379690766334534,,,0.94354808330536,,1.20997631549835,3.29184412956238,,24.036678314209,2.21097350120544,,-0.0672471523284912,0.0,,21.6682167053223,0.0325915552675724,6.25758361816406,1.46519470214844,,0.568450570106506,,31.9720726013184,0.153507232666016,,-0.366386115550995
InChI%3D1S%2FC19H22FN3O3%2Fc1-2-21-5-7-22%288-6-21%2917-10-16-13%289-15%2817%2920%2918%2824%2914%2819%2825%2926%2911-23%2816%2912-3-4-12%2Fh9-12H%2C2-8H2%2C1H3%2C%28H%2C25%2C26%29,69.81,0.94494080543518,-0.600399971008301,0.0,14.9495706558228,0.95981878042221,19.979606628418,,2.15444278717041,63.9384346008301,2.86790466308594,5.49305438995361,0.0305262710899115,30.9054145812988,3.94646501541138,0.245446741580963,-0.129058614373207,2.0,160.646194458008,32.0737266540527,-0.146106049418449,4.42482376098633,2.84948754310608,0.577828168869019,1.86750531196594,0.754553258419037,18.9984073638916,0.360480159521103,3.03840184211731,-0.35058930516243
InChI%3D1S%2FC12H12N2%2Fc1-3-7-13-9-10-14-8-4-2-6-12%2814%2911%2813%295-1%2Fh1-8H%2C9-10H2,6.48,0.0,-0.993799984455109,0.0,8.96549510955811,0.381720691919327,13.6973428726196,,1.10406935214996,16.4586944580078,1.87841093540192,3.91961240768433,0.031651396304369,14.7199764251709,3.16491675376892,0.0154491141438484,-0.0609587766230106,0.0,6.68570184707642,16.9971122741699,0.0812335163354874,7.34404706954956,2.56391787528992,0.556882560253143,1.51187324523926,0.984550893306732,14.0040864944458,0.987638413906097,2.68493819236755,-0.276660978794098
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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%29,88.2,0.0,-3.40750002861023,0.0,12.8791284561157,0.155502110719681,22.4637088775635,88.1999969482422,0.109956599771976,52.3657913208008,0.0777510553598404,3.191890001297,0.037998378276825,22.6289024353027,2.08023023605347,0.187442094087601,0.106714904308319,1.0,110.811172485352,20.6610164642334,-0.029239559546113,3.72172856330872,1.3459450006485,0.501144230365753,0.863338470458984,0.812557876110077,15.995924949646,11.6110563278198,5.60416793823242,-0.36618372797966
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%2C2-6H3,43.37,0.16666667163372,3.76399993896484,0.0,14.025710105896,1.81525766849518,24.4496212005615,43.3699989318848,2.77576041221619,55.4922256469727,3.13606452941895,4.71444368362427,0.0353352651000023,24.3234062194824,3.07025861740112,0.119177713990211,0.0566780343651772,2.0,82.4629364013672,24.3283672332764,-0.150567620992661,4.73956394195557,1.94815766811371,0.523678362369537,0.93906831741333,0.88082230091095,15.9969291687012,14.1676959991455,3.08830142021179,-0.307410597801208
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%2C1-2H3,57.65,0.0,0.368099987506866,0.0,14.9542226791382,0.572224676609039,20.9096069335938,57.6500015258789,0.878164649009705,60.9807548522949,0.883155941963196,3.49682211875916,0.0291053652763367,34.963996887207,2.00204133987427,0.0949009284377098,0.0494445040822029,1.0,68.177848815918,32.4023704528809,0.0263792183250189,3.44582653045654,1.24787724018097,0.608935713768005,0.628140270709991,0.905099093914032,19.0012607574463,0.135497614741325,7.31224298477173,-0.332377970218658
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InChI%3D1S%2FC4H10NO3PS%2Fc1-4%286%295-9%287%2C8-2%2910-3%2Fh1-3H3%2C%28H%2C5%2C6%2C7%29,94.0,0.25,-0.0861999988555908,1.0,7.10682487487793,0.587174296379089,14.4819898605347,94.0,1.01645171642303,47.5351104736328,1.08075726032257,2.13226652145386,0.0366498604416847,24.4615612030029,1.02398812770844,0.321969836950302,0.349547892808914,1.0,127.224594116211,24.2630100250244,-0.282145082950592,4.41748332977295,0.354670852422714,0.646952390670776,0.0,0.67803019285202,31.9726791381836,0.0074304398149252,1.8970068693161,-0.348336189985275
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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%29,41.82,0.0,1.73619997501373,,8.3441276550293,0.255252510309219,19.7376098632812,41.8199996948242,0.570337891578674,41.9198684692383,0.765579283237457,2.14216327667236,0.041706096380949,16.9089260101318,1.42868208885193,0.159357875585556,0.199997544288635,0.0,75.416877746582,17.3286457061768,-0.0879223123192787,4.77080821990967,0.969816863536835,0.504502236843109,0.464180260896683,0.840642154216766,15.995922088623,3.01439046859741,3.15498352050781,-0.325481712818146
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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%29,60.36,0.409913837909698,0.873000025749207,0.0,17.6223011016846,2.44885730743408,18.6943874359131,57.5299987792969,6.48212814331055,50.6437072753906,11.4271841049194,10.211859703064,0.0319197401404381,29.3234062194824,8.7630443572998,0.208968997001648,-0.0112868472933769,1.0,122.386558532715,30.9962768554688,-0.00525162275880575,3.90956783294678,7.03657674789429,0.511137962341309,5.27171230316162,0.791031002998352,15.9969329833984,0.762129008769989,3.57300472259521,-0.392544031143188
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%2C1-2H3,65.82,0.0,1.35889995098114,0.0,15.9787864685059,0.675431251525879,28.4911479949951,,1.32937717437744,57.9660453796387,1.67420542240143,4.47845315933228,0.0404069423675537,38.8905944824219,2.99605178833008,0.0854233056306839,0.0666452944278717,1.0,60.232421875,34.6886711120605,0.138980746269226,4.53281450271606,1.93850481510162,0.490021258592606,1.08461558818817,0.914576709270477,34.9688529968262,1.84660923480988,3.34667325019836,-0.356752663850784
InChI%3D1S%2FC4H8Cl3O4P%2Fc1-10-12%289%2C11-2%293%288%294%285%2C6%297%2Fh3%2C8H%2C1-2H3,65.57,0.333333343267441,1.23819994926453,1.0,8.82214546203613,2.16845107078552,11.7591876983643,65.5699996948242,2.17930173873901,48.998649597168,2.579829454422,2.31156826019287,0.0295417234301567,43.8865509033203,1.21872746944427,0.190039351582527,0.00805314723402262,1.0,75.6458358764648,26.7360820770264,-0.225631818175316,3.93399167060852,0.538121998310089,0.55701607465744,0.0,0.809960663318634,34.9710578918457,1.5331392288208,2.22526574134827,-0.37572768330574
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%29,92.23,0.16666667163372,0.604600012302399,0.0,12.1523876190186,0.34454944729805,31.6292533874512,,0.781716525554657,62.3957939147949,1.13643515110016,3.08841872215271,0.0499563403427601,24.7633590698242,2.01892852783203,0.218183860182762,0.566846787929535,0.0,138.140472412109,24.8240356445312,-0.520853102207184,4.61105537414551,1.29169356822968,0.475981473922729,0.744679570198059,0.781816124916077,15.9969310760498,0.365541160106659,5.33748865127563,-0.335649520158768
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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%2C1-2H3,29.54,0.0,1.72500002384186,0.0,10.1212186813354,1.33302557468414,13.5584335327148,,1.69994032382965,36.9182052612305,1.79290997982025,3.02722191810608,0.0288320276886225,25.6216793060303,1.79151511192322,0.0935356169939041,-0.0664209350943565,1.0,43.9856834411621,20.5017585754395,-0.0134287076070905,5.12343740463257,1.13378620147705,0.595807790756226,0.570277631282806,0.906464397907257,34.9688529968262,2.97562503814697,1.71599566936493,-0.352608799934387
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InChI%3D1S%2FC15H14O2%2Fc1-2-6-12%287-3-1%2914-8-4-5-9-15%2814%2917-11-13-10-16-13%2Fh1-9%2C13H%2C10-11H2,21.76,0.0,1.63339996337891,0.0,9.50421237945557,0.332278817892075,20.8257007598877,,0.569417059421539,44.9130897521973,0.771231472492218,2.63228487968445,0.0407476983964443,18.5489387512207,1.72765398025513,0.0879849195480347,-0.0858616009354591,0.0,44.9681282043457,20.3283672332764,0.0801350101828575,4.78121376037598,1.16826987266541,0.587531268596649,0.582435548305511,0.912015080451965,15.9977884292603,2.66799545288086,4.53272914886475,-0.391415148973465
InChI%3D1S%2FC7H8N2O2%2Fc1-5-2-3-6%289%2810%2911%294-7%285%298%2Fh2-4H%2C8H2%2C1H3,71.84,0.5,-0.154499992728233,0.0,6.07311105728149,0.33947429060936,12.9698791503906,60.1599998474121,0.607304692268372,32.2011451721191,0.487679213285446,1.47363948822021,0.0346424616873264,13.2689142227173,0.74143785238266,0.049009695649147,-0.00794222764670849,2.0,18.3488655090332,12.439302444458,-0.027372021228075,3.59801554679871,0.479971617460251,0.512897968292236,0.19537553191185,0.950990319252014,15.9959201812744,0.023870250210166,2.28936553001404,-0.322605133056641
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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%29,98.69,0.0,1.38370001316071,1.0,15.370587348938,1.75362348556519,19.5175552368164,98.6900024414062,2.24464058876038,38.569465637207,4.13768196105957,5.10747289657593,0.029678538441658,37.2360305786133,4.45813608169556,0.0831473544239998,0.287029683589935,1.0,54.6803512573242,36.5895004272461,-0.253193527460098,4.95711231231689,1.91632831096649,0.622092425823212,1.23023462295532,0.916852653026581,31.9720726013184,1.91462564468384,4.23596906661987,-0.317920565605164
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InChI%3D1S%2FC5H7N3O2%2Fc1-4-6-3-5%287%284%292%298%289%2910%2Fh3H%2C1-2H3,63.64,0.5,0.0841000005602837,0.0,5.73548746109009,0.306806236505508,12.4490804672241,63.6399993896484,0.681834280490875,27.3677425384521,0.65086829662323,1.38297247886658,0.0382654219865799,12.6289024353027,0.65975022315979,0.0644091591238976,-0.0305178519338369,2.0,20.954553604126,12.1040439605713,0.0779091194272041,3.56071877479553,0.252809941768646,0.470876604318619,0.0864295363426208,0.935590863227844,15.9959201812744,0.0070728100836277,2.27213001251221,-0.293507546186447
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%29,55.12,0.25,-0.300300002098083,0.0,10.2831439971924,0.86154294013977,13.889476776123,52.5699996948242,2.21879625320435,36.8664703369141,2.41852307319641,3.85517859458923,0.0334398560225964,59.5270042419434,1.92071497440338,0.159366115927696,0.146929457783699,1.0,66.1938323974609,21.1477851867676,-0.106204174458981,5.59820222854614,1.31177186965942,0.601592779159546,0.671682357788086,0.840633869171143,78.9183349609375,0.0901800915598869,1.74038791656494,-0.364678919315338
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%2C1-2H3,59.32,0.0,5.22319984436035,0.0,22.5333557128906,8.88493728637695,19.3551902770996,59.3199996948242,13.1485500335693,69.2001647949219,14.1789312362671,9.6961727142334,0.0254073049873114,205.715759277344,5.17225170135498,0.118648201227188,-0.0436582155525684,1.0,90.3857574462891,56.4373474121094,0.150785148143768,4.6139087677002,4.03642845153809,0.556792378425598,1.77733945846558,0.88135176897049,78.92138671875,27.2818183898926,3.18870258331299,-0.310035556554794
InChI%3D1S%2FC9H10ClN5O2%2Fc10-8-2-1-7%285-12-8%296-14-4-3-11-9%2814%2913-15%2816%2917%2Fh1-2%2C5H%2C3-4%2C6H2%2C%28H%2C11%2C13%29,86.34,0.5,-0.171800002455711,0.0,9.59261512756348,0.463307350873947,22.8331527709961,,0.730402410030365,55.6221199035645,0.86939126253128,2.50796556472778,0.0431851707398891,28.0616321563721,1.65632140636444,0.0967029333114624,0.141891732811928,2.0,51.1294212341309,22.748140335083,-0.153930246829987,,1.06995296478271,0.446808874607086,0.524088442325592,0.903297066688538,,0.0295152403414249,2.78375554084778,
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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%2C1-2H3,100.3,0.0,2.35870003700256,1.0,13.3237657546997,1.1253889799118,31.2263431549072,,1.77220225334167,47.0465965270996,2.76216554641724,5.09321546554565,0.0487664751708508,35.1815376281738,3.88431334495544,0.0985812544822693,0.47345107793808,0.0,63.1239395141602,36.3778915405273,-0.378824293613434,4.98002481460571,1.76038193702698,0.481402993202209,1.07954955101013,0.901418745517731,31.9720726013184,5.56346559524536,3.72076654434204,-0.309645444154739
InChI%3D1S%2FC8Cl4N2%2Fc9-5-3%281-13%296%2810%298%2812%297%2811%294%285%292-14,47.58,0.0,2.55640006065369,0.0,9.4300012588501,0.691946685314178,18.9378433227539,47.5800018310547,1.95765221118927,76.1579742431641,2.62753510475159,3.1923041343689,0.0404105894267559,45.5709915161133,1.89992594718933,0.234985619783401,-0.0224696286022663,0.0,110.12264251709,22.1393203735352,-0.168950691819191,4.90178108215332,0.88941341638565,0.478980660438538,0.434356480836868,0.765014410018921,34.9720077514648,6.53518104553223,2.89555525779724,-0.257101595401764
InChI%3D1S%2FC9H18N2O2S%2Fc1-9%282%2C3%297%286-14-5%2911-13-8%2812%2910-4%2Fh6H2%2C1-5H3%2C%28H%2C10%2C12%29,79.48,0.0,2.17689990997314,0.0,10.1817407608032,1.36988174915314,16.9282741546631,79.4800033569336,1.29109275341034,46.5085487365723,1.64220476150513,2.13768196105957,0.0362878404557705,22.3966674804688,1.41240847110748,0.226958990097046,0.0710713490843773,0.0,105.876335144043,18.0557765960693,0.0193056203424931,4.60342073440552,0.90626209974289,0.632354497909546,0.160761013627052,0.773041009902954,31.9720726013184,4.73889350891113,2.71470499038696,-0.324172109365463
InChI%3D1S%2FC16H15F2N3Si%2Fc1-22%2812-21-11-19-10-20-21%2C15-6-2-13%2817%293-7-15%2916-8-4-14%2818%295-9-16%2Fh2-11H%2C12H2%2C1H3,30.71,0.0,3.13540005683899,0.0,13.078179359436,2.40846300125122,,,5.32858180999756,,7.29906415939331,8.07918643951416,,30.5519638061523,5.93760204315186,,0.00860782526433468,0.0,,31.7079105377197,0.000497816887218505,4.0658221244812,4.09958267211914,,2.79740881919861,,27.9769287109375,9.83073329925537,,-0.239836856722832
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InChI%3D1S%2FC9H4Cl3NO2S%2Fc10-9%2811%2C12%2916-13-7%2814%295-3-1-2-4-6%285%298%2813%2915%2Fh1-4H,62.68,0.25,3.94350004196167,0.0,10.6995363235474,3.46349477767944,19.0026779174805,62.6800003051758,1.9916273355484,60.0724639892578,2.9832911491394,3.29388976097107,0.036832582205534,47.1749382019043,2.54415130615234,0.210434690117836,0.110318750143051,2.0,108.567535400391,27.6350154876709,0.0260087978094816,5.88453102111816,1.84061539173126,0.498459249734879,0.98825889825821,0.789565324783325,34.9710578918457,15.5511922836304,1.96786236763,-0.274255514144897
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InChI%3D1S%2FC17H12ClFN2O%2Fc18-16-4-2-1-3-15%2816%2917%2822%2C13-9-20-11-21-10-13%2912-5-7-14%2819%298-6-12%2Fh1-11%2C22H,46.01,0.0,0.430400013923645,0.0,12.2043514251709,0.695698022842407,23.7423286437988,,1.61544716358185,62.3696708679199,2.35777282714844,3.83358073234558,0.0437266752123833,32.7092437744141,2.68179655075073,0.246698334813118,0.098351038992405,0.0,133.950103759766,27.5303554534912,-0.173962950706482,4.13981103897095,1.79920256137848,0.412971705198288,0.89597338438034,0.753301680088043,34.9693794250488,0.185244157910347,4.57895755767822,-0.375482827425003
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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%2C1-3H3,29.54,0.0,1.04059994220734,,11.9580812454224,0.403632521629333,14.6803379058838,29.5400009155273,1.07702970504761,39.3084106445312,1.65428960323334,3.13706588745117,0.0304903965443373,27.6216793060303,2.1685688495636,0.0887831151485443,0.0924912318587303,,42.7467765808105,21.446569442749,-0.09268007427454,4.81318712234497,1.4793416261673,0.52585756778717,0.801738023757935,0.911216855049133,34.9693794250488,1.08284831047058,3.49441456794739,-0.367807745933533
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%2C1-2H3,37.38,0.25,1.93630003929138,0.0,11.4706544876099,1.73357236385345,12.313985824585,,3.17748928070068,52.8185615539551,3.86199474334717,4.51534080505371,0.0222421307116747,35.3344345092773,3.02415728569031,0.137930572032928,0.133929923176765,2.0,76.3629608154297,25.0662136077881,-0.233697444200516,5.56362962722778,1.74781429767609,0.565619826316833,1.05126416683197,0.862069427967072,34.9698524475098,3.74925780296326,2.01459264755249,-0.355410128831863
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,0.0,0.0,4.0327000617981,0.0,13.3240051269531,2.70293641090393,4.37148809432983,0.0,9.21094512939453,54.935474395752,16.0753898620605,8.60579872131348,0.00990361999720335,70.9892730712891,6.59653854370117,0.0,-0.0841009095311165,0.0,0.0,32.6621627807617,-0.153267174959183,7.45921230316162,4.82770586013794,0.483357399702072,3.05369520187378,1.0,34.9749450683594,16.2626686096191,1.99102342128754,-0.16647632420063
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%29,49.36,0.5,1.19430005550385,0.0,8.84089851379395,0.582126975059509,13.8823108673096,46.5299987792969,0.849579513072968,53.5755462646484,0.92309421300888,2.07590556144714,0.0324431695044041,31.7489147186279,1.26468169689178,0.237429887056351,-0.177628308534622,1.0,101.595359802246,19.2318420410156,0.185659170150757,3.97564196586609,0.750403881072998,0.560465693473816,0.359954923391342,0.762570142745972,34.9698524475098,1.42635250091553,1.93983578681946,-0.334051907062531
InChI%3D1S%2FC2H6N4S2%2Fc3-1%287%295-6-2%284%298%2Fh%28H3%2C3%2C5%2C7%29%28H3%2C4%2C6%2C8%29,149.36,0.0,1.1055999994278,0.0,5.68328142166138,0.335410207509995,29.1271305084229,149.360000610352,0.167705103754997,60.1864471435547,0.0838525518774986,0.522910177707672,0.0759977176785469,21.6954574584961,0.230205103754997,0.126412466168404,-0.00648657139390707,0.0,48.4492492675781,11.3642997741699,0.0625286996364594,5.98243761062622,0.211977556347847,0.50030779838562,0.0,0.873587548732758,31.973424911499,1.22235131263733,1.08551263809204,-0.283420979976654
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%2C1-14H3,239.87,2.57018876075745,-2.47729992866516,0.0,41.5266075134277,3.93277454376221,,,7.03544282913208,,10.2175445556641,14.0400400161743,,79.5259628295898,10.3356018066406,,-0.511655390262604,3.0,,78.1329498291016,0.242509827017784,4.04265022277832,6.7848014831543,,4.0680136680603,,16.0111293792725,6.1370153427124,,-0.392454624176025
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%2C1-2H3,65.49,0.142857149243355,-1.18079996109009,0.0,10.6406850814819,0.231216385960579,19.9884052276611,,0.430390179157257,54.9818572998047,0.451420277357101,2.08288264274597,0.0325936749577522,21.4578647613525,1.1821516752243,0.213366806507111,0.0619498901069164,2.0,130.849380493164,20.3249225616455,0.0142170591279864,4.57796335220337,0.748760044574738,0.659616708755493,0.382964849472046,0.786633193492889,15.9979295730591,1.39428865909576,3.38791155815125,-0.312348306179047
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%29,117.6,0.0,-1.90100002288818,0.0,7.6180419921875,0.436728298664093,25.965841293335,,0.62560361623764,69.8752059936523,0.734743475914001,1.93553447723389,0.0522450245916843,16.1599273681641,1.18822312355042,0.310523867607117,0.119083762168884,0.0,154.33073425293,16.4956665039062,-0.367018163204193,4.48631525039673,0.659703195095062,0.587387323379517,0.368951231241226,0.689476132392883,14.0251932144165,3.61380100250244,2.04011607170105,-0.382705956697464
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%2C1-9H3,103.19,0.16666667163372,-2.57340002059937,0.0,33.7061424255371,2.58977150917053,33.6759757995605,,6.30499792098999,60.9212875366211,10.1143884658813,14.7712125778198,0.0328146144747734,59.330207824707,12.1254825592041,0.0795566141605377,-0.119252011179924,2.0,81.6449279785156,62.8120269775391,0.304907441139221,5.06748485565186,8.87255191802979,0.462422132492065,6.41000366210938,0.920443415641785,16.0034332275391,6.62238740921021,9.32439231872559,-0.378592997789383
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%2C1-4H3,59.32,0.0,3.03369998931885,0.0,15.5228118896484,2.06621527671814,20.3918018341064,59.3199996948242,4.26772594451904,62.3040008544922,3.899409532547,5.60309886932373,0.028273256495595,28.6833953857422,3.1741464138031,0.176421448588371,-0.0226655192673206,1.0,127.242202758789,29.8266448974609,0.0870278626680374,4.56293106079102,1.51287472248077,0.516119003295898,0.737823605537415,0.823578536510468,15.9969329833984,9.20333576202393,2.46484184265137,-0.310023665428162
InChI%3D1S%2FC7H3Cl2N%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-3H,23.79,0.0,1.97990000247955,0.0,6.44705104827881,0.389826834201813,13.2456798553467,23.7900009155273,0.75816535949707,45.9782409667969,0.971701979637146,1.7045065164566,0.0370759405195713,25.7854957580566,1.08658933639526,0.155811995267868,-0.0151198050007224,0.0,55.665096282959,14.0696601867676,-0.108632676303387,4.62959051132202,0.433317959308624,0.440794140100479,0.216540738940239,0.844188034534454,34.9701538085938,3.92000389099121,2.26869750022888,-0.256140053272247
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%2C3H2,0.0,0.0,3.06080007553101,0.0,13.4745693206787,2.75688409805298,8.26857089996338,0.0,9.48432064056396,51.5470008850098,16.9049129486084,9.41585636138916,0.0172174517065287,64.2765197753906,7.61427307128906,0.0164366848766804,-0.103815689682961,0.0,7.89361143112183,32.7104225158691,-0.12751305103302,8.47373390197754,5.89081382751465,0.509056866168976,4.16053533554077,0.983563303947449,34.9739570617676,9.36849689483643,1.74522018432617,-0.166057482361794
InChI%3D1S%2FC10H6N2OS2%2Fc1-5-2-3-6-7%284-5%2912-9-8%2811-6%2914-10%2813%2915-9%2Fh2-4H%2C1H3,99.33,0.0,2.60170006752014,0.0,9.48421573638916,0.875813603401184,11.9161367416382,,1.4838535785675,38.6754341125488,2.09020113945007,4.03639268875122,0.0276809744536877,28.7499504089355,3.20356154441833,0.222966998815536,-0.00729036005213857,1.0,95.9830856323242,24.6759738922119,-0.105811543762684,6.19046831130981,2.00973010063171,0.483356446027756,1.21293890476227,0.777032971382141,31.9733581542969,6.76884269714355,1.77350616455078,-0.272828996181488
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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%29,69.19,0.0,0.658900022506714,0.0,9.39012813568115,0.533665716648102,17.2971706390381,,0.485017627477646,36.396183013916,0.697168111801147,1.68543088436127,0.0363335162401199,23.5126934051514,1.23819923400879,0.0784463584423065,0.359437346458435,0.0,37.3456840515137,17.6135902404785,-0.39618182182312,5.2450704574585,0.682373344898224,0.554301738739014,0.463609933853149,0.921553611755371,34.9693794250488,0.434149205684662,3.68042540550232,-0.262828797101974
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%2C1-2H3,18.46,0.0,3.07229995727539,0.0,13.9143295288086,2.2430944442749,20.199914932251,18.4599990844727,2.23351287841797,52.4735870361328,3.58294439315796,3.88025116920471,0.0336048603057861,45.687198638916,2.91906452178955,0.0620175898075104,-0.00276222778484225,0.0,37.2788352966309,29.1835803985596,0.0342177674174309,4.81477165222168,1.80698800086975,0.492770969867706,0.958912312984467,0.937982439994812,34.9710578918457,9.43902683258057,2.88086318969727,-0.34965580701828
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%2C1H2,12.53,0.0,2.33809995651245,0.0,13.8828172683716,2.91401886940002,10.8553152084351,12.5299997329712,9.88798713684082,68.0558700561523,17.6573753356934,10.0797109603882,0.020930228754878,66.0509872436523,8.34370040893555,0.0837346538901329,-0.100369319319725,0.0,43.4283866882324,35.3746070861816,-0.0783612951636314,6.51899480819702,6.72481441497803,0.520568013191223,5.05574607849121,0.916265368461609,34.9739608764648,5.46671152114868,1.70658838748932,-0.368371039628983
InChI%3D1S%2FC5H13ClN%2Fc1-7%282%2C3%295-4-6%2Fh4-5H2%2C1-3H3%2Fq%2B1,0.0,0.0,-0.369500011205673,0.0,6.25521373748779,2.20710682868958,11.3895235061646,0.0,1.06066012382507,25.3173770904541,1.55622899532318,1.46155202388763,0.0288865379989147,15.0727415084839,1.20267558097839,0.00754453474655747,-0.0220172274857759,0.0,2.97469544410706,8.6164779663086,0.0825010687112808,5.4026575088501,0.0,0.595220863819122,0.0,0.99245548248291,34.9693794250488,0.136530250310898,1.42423462867737,-0.349392712116241
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InChI%3D1S%2FC18H24N2O4%2Fc1-6-18%283%2C7-2%2914-11-15%2824-20-14%2919-17%2821%2916-12%2822-4%299-8-10-13%2816%2923-5%2Fh8-11H%2C6-7H2%2C1-5H3%2C%28H%2C19%2C21%29,73.59,0.0,-0.318899989128113,0.0,15.1410646438599,1.21936345100403,21.5917339324951,,2.90659403800964,49.1228294372559,3.50545406341553,5.20592308044434,0.0350515432655811,27.8178520202637,3.02591371536255,0.126320704817772,0.0534510537981987,1.0,77.8134918212891,28.0445728302002,-0.342015713453293,5.07008409500122,1.62491834163666,0.504182279109955,0.915609657764435,0.873679280281067,16.0007915496826,0.101697206497192,3.35230612754822,-0.348780900239944
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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%2918,0.0,0.0,5.84999990463257,0.0,18.6067218780518,5.75434112548828,1.83742308616638,0.0,23.7589130401611,76.0021591186523,53.3493461608887,17.2899150848389,0.00365295610390604,114.553039550781,15.9015398025513,0.0160683169960976,-0.126361042261124,0.0,8.08230304718018,49.4208488464355,-0.694082379341125,9.8203125,13.7587175369263,0.410146981477737,10.7297611236572,0.98393166065216,34.9799118041992,34.2224998474121,2.13745760917664,-0.189675450325012
InChI%3D1S%2FC12H27OPS3%2Fc1-4-7-10-15-14%2813%2C16-11-8-5-2%2917-12-9-6-3%2Fh4-12H2%2C1-3H3,102.78,0.0,0.0366000011563301,1.0,14.117600440979,2.46598482131958,14.8915853500366,102.779998779297,4.35928630828857,32.2134246826172,6.61626863479614,8.5757703781128,0.022121949121356,41.8081436157227,7.20456600189209,0.0596888028085232,0.112704828381538,1.0,40.180046081543,41.0994491577148,-0.0732213258743286,5.45664978027344,5.49900245666504,0.472700417041779,4.75669145584106,0.940311193466187,31.9740753173828,0.00133956002537161,7.66805982589722,-0.280452758073807
InChI%3D1S%2FC5H8O2%2Fc1-3-5%286%297-4-2%2Fh3H%2C1%2C4H2%2C2H3,26.3,0.0,0.862399995326996,0.0,4.30806064605713,0.0481125228106976,11.2789697647095,26.2999992370605,0.0680413842201233,25.7160530090332,0.0580769516527653,0.453263133764267,0.0377846173942089,8.54893779754639,0.201184466481209,0.176910370588303,0.0750105679035187,1.0,52.8089714050293,6.99627590179443,-0.0217447988688946,3.96330833435059,0.0589255653321743,0.62257593870163,0.0,0.823089599609375,15.9959173202515,0.743733763694763,1.29855227470398,-0.31257238984108
InChI%3D1S%2FC2H6O2%2Fc3-1-2-4%2Fh3-4H%2C1-2H2,40.46,0.333333343267441,-0.89740002155304,0.0,2.30864071846008,0.0,20.2029190063477,40.4599990844727,0.0,45.0067024230957,0.0,0.100000001490116,0.083219975233078,5.54893827438354,0.0,0.520707726478577,-0.0950911492109299,0.0,126.40975189209,3.66418385505676,0.0475455746054649,3.43122100830078,0.0,0.648606359958649,0.0,0.479292303323746,15.9982576370239,0.805326759815216,0.749722480773926,-0.418353050947189
InChI%3D1S%2FC17H17N3O3%2Fc1-9%282%2917%283%2916%2823%2919-14%2820-17%2913-11%2815%2821%2922%298-10-6-4-5-7-12%2810%2918-13%2Fh4-9H%2C1-3H3%2C%28H%2C21%2C22%29%28H%2C19%2C20%2C23%29,94.48,0.650697648525238,0.0623000003397465,0.0,13.122239112854,1.19766139984131,20.4723262786865,,2.66414952278137,59.2322158813477,2.55706739425659,4.36907386779785,0.0353980250656605,26.4033718109131,2.50796866416931,0.228907704353333,0.00550627941265702,2.0,132.387985229492,26.99338722229,0.0419515334069729,4.57598543167114,1.6502298116684,0.536400437355042,0.968025505542755,0.771092295646667,16.0061473846436,0.00388129008933902,3.00580143928528,-0.330943763256073
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%2C1-3H3,60.13,0.25,-1.19599997997284,0.0,11.3483715057373,0.725150883197784,17.1284503936768,,1.4089457988739,33.6108474731445,1.9582142829895,3.77502131462097,0.0345937460660934,20.9888896942139,2.77497601509094,0.139741271734238,0.637030243873596,2.0,69.1902923583984,21.4922218322754,-0.697890937328339,5.23080110549927,1.87325382232666,0.604726791381836,0.83457738161087,0.86025869846344,15.995924949646,1.43041598796844,1.8084899187088,-0.280829101800919
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%2C1H3,54.5,0.0,-0.025900000706315,0.0,12.5803623199463,0.810895681381226,22.0440311431885,,1.53884994983673,54.0662994384766,2.09057855606079,4.01101112365723,0.0371890962123871,29.1527061462402,2.6960437297821,0.131671443581581,-0.00453827995806932,0.0,78.048942565918,24.308837890625,-0.0465527698397636,5.25890874862671,1.83616948127747,0.412564069032669,1.13809013366699,0.86832857131958,34.9688529968262,0.000670809997245669,4.29789209365845,-0.289546310901642
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%29,51.05,0.0,0.643100023269653,,9.09767532348633,0.394378215074539,22.9206962585449,51.0499992370605,0.426767140626907,43.3762168884277,0.534531712532043,1.60436177253723,0.0478589758276939,17.6833953857422,1.02977311611176,0.199353709816933,0.129867836833,,95.4747924804688,16.9928302764893,0.0344964899122715,4.71490955352783,0.661624610424042,0.498512089252472,0.280906409025192,0.800646305084229,15.9969244003296,0.413577616214752,4.3060941696167,-0.340509951114655
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%2C1H3,46.53,0.333333343267441,1.65910005569458,0.0,10.9390554428101,0.749529123306274,21.8140258789062,46.5299987792969,1.65993511676788,57.5317497253418,2.54178547859192,3.69433355331421,0.0385021530091763,29.0361614227295,2.76896333694458,0.164474189281464,-0.0584108382463455,1.0,93.185546875,24.2801055908203,0.111133985221386,4.9603476524353,2.05566787719727,0.418686300516129,1.22985076904297,0.835525810718536,34.9688529968262,2.75261282920837,4.47082090377808,-0.370968580245972
InChI%3D1S%2FC2H3ClO2%2Fc3-1-2%284%295%2Fh1H2%2C%28H%2C4%2C5%29,40.13,0.5,0.302700012922287,0.0,3.19646215438843,0.0645497217774391,31.7239761352539,37.2999992370605,0.0731925070285797,74.5995635986328,0.0,0.342947721481323,0.0921332761645317,14.2616920471191,0.0,0.619912028312683,-0.104217812418938,1.0,213.452438354492,6.61592149734497,0.0605579502880573,3.58199572563171,0.0,0.662343144416809,0.0,0.380088001489639,34.9693794250488,0.0916272923350334,0.661346077919006,-0.330229640007019
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%29,65.18,0.25,2.25,0.0,12.8779001235962,0.730771243572235,27.2381820678711,65.1800003051758,1.34640765190125,95.6337890625,1.65519380569458,3.30300855636597,0.0450436361134052,47.7025985717773,2.08136105537415,0.437589019536972,0.100383542478085,0.0,264.612945556641,32.5595397949219,-0.339187115430832,4.52879285812378,1.0916188955307,0.610959410667419,0.558327436447144,0.56241101026535,34.969856262207,5.0625,2.70262885093689,-0.344141811132431
InChI%3D1S%2FC4H4O4%2Fc5-3%286%291-2-4%287%298%2Fh1-2H%2C%28H%2C5%2C6%29%28H%2C7%2C8%29,80.26,1.62865054607391,-0.225199997425079,0.0,3.86562442779541,0.105409257113934,24.1127948760986,74.5999984741211,0.0608580633997917,71.5060348510742,0.0304290316998959,0.368487298488617,0.0778550058603287,11.0978765487671,0.142576977610588,0.821378469467163,0.0623617954552174,2.0,254.392486572266,8.32836818695068,0.0431462079286575,3.69746875762939,0.0609845854341984,0.615778923034668,0.0,0.178621545433998,15.9992818832397,0.0507150404155254,1.05534708499908,-0.347371846437454
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%29,73.12,0.25,3.6175000667572,0.0,21.3375396728516,1.78852033615112,24.1852626800537,73.120002746582,3.00793099403381,84.1639709472656,4.55041551589966,6.53256034851074,0.0282723680138588,268.971740722656,5.21079063415527,0.15240678191185,0.00400251802057028,1.0,130.374588012695,56.198055267334,-0.118670113384724,5.00762319564819,3.13977861404419,0.527172803878784,1.79381608963013,0.847593188285828,126.905471801758,13.0863065719604,2.80379796028137,-0.383999139070511
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%2C1-3H3,60.17,0.0,2.17580008506775,0.0,15.0677423477173,1.82741415500641,30.0672912597656,,2.03912138938904,48.1082038879395,2.18894863128662,4.37214756011963,0.0453141331672668,27.6289024353027,2.79187536239624,0.071099229156971,-0.0373818501830101,0.0,47.1764793395996,29.1871910095215,0.0991633385419846,6.12138175964355,1.80444812774658,0.462603241205215,0.994552254676819,0.92890077829361,15.9959278106689,4.73410558700562,3.88168716430664,-0.387912541627884
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%29,241.29,4.14433002471924,-0.235300004482269,0.0,22.1047954559326,1.59280776977539,54.2772483825684,235.630004882812,3.01424336433411,144.339004516602,4.0197319984436,7.30266427993774,0.0542475283145905,62.6656799316406,5.10788440704346,0.271609991788864,-0.0866265818476677,4.0,271.758819580078,67.0589599609375,-0.072742260992527,4.64214515686035,3.46980285644531,0.543006539344788,1.96815633773804,0.728389978408813,31.9730758666992,0.0553660914301872,6.68800783157349,-0.391152322292328
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%29,89.49,1.62865054607391,-1.59990000724792,0.0,6.84278678894043,0.490309447050095,19.7217483520508,,1.16286623477936,60.6946220397949,1.84171080589294,2.84357500076294,0.0557046085596085,16.8723449707031,2.30530047416687,0.551223754882812,0.0747957304120064,2.0,195.156158447266,15.9925518035889,-0.230471298098564,4.29459381103516,1.4118937253952,0.459186375141144,0.658945024013519,0.448776215314865,15.9999904632568,2.55967998504639,2.01228713989258,-0.372590243816376
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%2C1-2H3,61.86,0.0,-0.354999989271164,0.0,12.9658279418945,0.755706489086151,30.0185699462891,,1.14926862716675,56.1480293273926,1.51838481426239,3.68491554260254,0.0427593924105167,24.268913269043,2.60523915290833,0.117500104010105,-0.151938214898109,0.0,82.4891357421875,25.6610164642334,0.0573077611625195,5.16162872314453,1.87910950183868,0.550859987735748,0.993622481822968,0.882499873638153,15.9959259033203,0.126025006175041,3.68853044509888,-0.388898760080338
InChI%3D1S%2FC17H19NO4%2Fc1-2-20-17%2819%2918-12-13-21-14-8-10-16%2811-9-14%2922-15-6-4-3-5-7-15%2Fh3-11H%2C2%2C12-13H2%2C1H3%2C%28H%2C18%2C19%29,60.28,0.0,1.77909994125366,0.0,12.4366445541382,0.244948968291283,30.4484825134277,60.2799987792969,0.409591197967529,65.1739349365234,0.508373141288757,2.68315649032593,0.0432150475680828,25.4578647613525,1.7080545425415,0.170874118804932,0.124246083199978,0.0,120.394584655762,25.6570148468018,0.0232594627887011,4.57864999771118,1.04990708827972,0.535815894603729,0.460962653160095,0.829125881195068,15.9979333877563,3.16519689559937,2.85283946990967,-0.344031006097794
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%29,67.76,0.142857149243355,0.950999975204468,0.0,12.9813594818115,1.22873520851135,17.6690940856934,,2.62235641479492,44.5707817077637,2.48522448539734,4.02589321136475,0.0311699043959379,24.0433826446533,2.20586681365967,0.147493407130241,0.139837875962257,2.0,83.6086883544922,23.9931087493896,-0.0393577180802822,4.81402349472046,1.43291473388672,0.554610431194305,0.846795797348022,0.852506577968597,15.9969301223755,0.904401004314423,4.55197334289551,-0.31521537899971
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InChI%3D1S%2FC8H8Cl2O2%2Fc1-11-7-3-6%2810%298%2812-2%294-5%287%299%2Fh3-4H%2C1-2H3,18.46,0.0,1.14359998703003,0.0,8.23898410797119,0.445177972316742,12.4567699432373,18.4599990844727,0.86472499370575,38.513671875,1.02980756759644,2.0169792175293,0.0316177010536194,28.9744453430176,1.28480136394501,0.0636829882860184,-0.0576232820749283,0.0,25.089879989624,17.2318420410156,0.0239135846495628,5.05401706695557,0.825921177864075,0.538067936897278,0.273515462875366,0.936317026615143,34.9698524475098,1.30782091617584,1.69436240196228,-0.37551736831665
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%29,41.82,0.0,3.15240001678467,0.0,9.79407691955566,0.304342657327652,30.3532791137695,41.8199996948242,0.370448738336563,77.4577255249023,0.448966205120087,1.86692380905151,0.0491556227207184,33.3344345092773,1.16631376743317,0.215142905712128,0.213571786880493,0.0,132.849349975586,21.232120513916,-0.0671512931585312,4.94142436981201,0.624105930328369,0.604029357433319,0.297938764095306,0.784857094287872,34.970157623291,9.93762588500977,3.58105254173279,-0.325354844331741
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%2C1H3,34.48,0.0,1.34560000896454,0.0,11.8190212249756,0.621722519397736,18.7651062011719,,1.04687249660492,47.7671127319336,1.46475899219513,3.08568215370178,0.0351316817104816,35.9199523925781,2.22398972511292,0.0721003115177155,-0.0471463613212109,0.0,38.5113945007324,25.2875881195068,-0.0450176931917667,4.69641160964966,1.3208122253418,0.507247269153595,0.793059766292572,0.927899658679962,34.970157623291,1.81063938140869,4.61437702178955,-0.263880491256714
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%2C1H2,40.46,0.16666667163372,3.95779991149902,0.0,14.5595951080322,1.22670710086823,16.4386825561523,40.4599990844727,2.87041640281677,70.3820724487305,3.54094767570496,5.06316947937012,0.0300670545548201,68.8254623413086,3.19599485397339,0.124906070530415,-0.0542925596237183,0.0,68.2904052734375,34.3746070861816,-0.0322443544864655,6.29478883743286,2.09383940696716,0.546751141548157,1.20944762229919,0.875093936920166,34.9739608764648,15.6641807556152,2.49102020263672,-0.358533978462219
InChI%3D1S%2FCHN%2Fc1-2%2Fh1H,23.79,0.0,0.567499995231628,0.0,1.02456390857697,0.0,26.1725597381592,23.7900009155273,0.0,56.2761459350586,0.0,0.0,0.0820948407053947,2.35998797416687,0.0,0.354749709367752,0.0,0.0,113.09733581543,1.16618525981903,0.0,2.33450317382812,0.0,0.666666686534882,0.0,0.64525032043457,14.0499534606934,0.322056263685226,1.4138900050753e-09,-0.443253338336945
InChI%3D1S%2FC7H17O2PS3%2Fc1-4-8-10%2811%2C9-5-2%2913-7-12-6-3%2Fh4-7H2%2C1-3H3,110.96,0.0,3.01279997825623,1.0,11.6607990264893,2.19089031219482,11.8755874633789,110.959999084473,3.29203581809998,23.5326557159424,5.67750644683838,8.14529705047607,0.024047689512372,38.5826110839844,7.65718603134155,0.0170093979686499,0.207857683300972,0.0,8.39983367919922,34.3139381408691,-0.19646829366684,5.29703521728516,4.77620124816895,0.516402721405029,3.56829428672791,0.982990622520447,31.9740753173828,9.07696342468262,2.95553016662598,-0.322603613138199
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%2C3H3,94.88,1.44224953651428,2.53629994392395,0.0,12.3845481872559,0.838813781738281,8.9896879196167,71.5199966430664,1.25900554656982,49.4028205871582,1.68115901947021,2.94912719726562,0.0161180440336466,31.6839733123779,2.04498720169067,0.0,0.039333138614893,4.0,0.0,27.7901458740234,0.091245673596859,,1.43785881996155,0.420998185873032,0.70361715555191,1.0,,6.43281745910645,2.66183042526245,
InChI%3D1S%2FC2H8NO2PS%2Fc1-5-6%283%2C4%297-2%2Fh1-2H3%2C%28H2%2C3%2C4%29,87.43,0.0,0.120399996638298,1.0,5.28974771499634,0.589073300361633,14.6730451583862,87.4300003051758,0.91981852054596,32.7568664550781,0.488938212394714,1.75136542320251,0.0430163070559502,20.6870937347412,0.33557802438736,0.18367363512516,0.206535488367081,1.0,62.6518592834473,20.7647323608398,-0.106848865747452,3.95274472236633,0.0,0.537529528141022,0.0,0.816326379776001,31.972677230835,0.0144961597397923,2.13360667228699,-0.310396999120712
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%29,107.43,0.0,-0.613099992275238,0.0,6.43877744674683,0.310001134872437,27.7354412078857,,0.277726292610168,58.3840065002441,0.365296095609665,1.30667591094971,0.0687877014279366,14.1599283218384,0.831776738166809,0.28897026181221,0.281851977109909,0.0,116.513816833496,14.6618528366089,-0.290753066539764,5.45890617370605,0.469137102365494,0.610192656517029,0.238987594842911,0.711029708385468,14.0080919265747,0.375891596078873,2.1537492275238,-0.279203981161118
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%2C1-2H3,110.96,0.0,3.98539996147156,,14.3969869613647,2.58399653434753,15.9953966140747,110.959999084473,3.89029359817505,37.9713706970215,6.37894535064697,9.15103435516357,0.0245151463896036,51.2953643798828,8.21018314361572,0.0180336032062769,0.201358571648598,,11.7663850784302,42.2656745910645,-0.194342568516731,5.31878805160522,5.11293649673462,0.584188163280487,4.05038070678711,0.981966376304626,34.9688529968262,15.8834133148193,3.18855905532837,-0.322603493928909
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,138.2,0.200000002980232,-0.017000000923872,0.0,11.6245155334473,0.96083414554596,25.3418731689453,,2.72970271110535,88.8947143554688,3.99146032333374,5.86903953552246,0.0453793369233608,34.5244216918945,4.54733562469482,0.419692069292068,-0.0961565524339676,2.0,234.375030517578,29.6756954193115,0.0597569458186626,,3.71890878677368,0.532698571681976,2.40251278877258,0.580307960510254,,0.000288999988697469,2.37354397773743,
InChI%3D1S%2FAsH3O4%2Fc2-1%283%2C4%295%2Fh%28H3%2C2%2C3%2C4%2C5%29%2Fp-3,86.25,3.0,-2.40560007095337,0.0,2.73203825950623,0.0,,86.25,0.0,,0.0,0.0,,46.0090942382812,0.0,,338.374053955078,1.0,,33.2377510070801,0.0,1.45597112178802,0.0,,0.0,,74.9217987060547,5.78691148757935,,-7.51094722747803
InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,20.23,0.0,0.840300023555756,,3.83396482467651,0.0745356008410454,19.4532203674316,20.2299995422363,0.086066298186779,40.4689521789551,0.0745356008410454,0.756193578243256,0.0500931479036808,7.77446889877319,0.427994102239609,0.212357997894287,-0.00918847601860762,,82.4673080444336,7.33209180831909,-0.000699272553902119,4.59418439865112,0.242140486836433,0.491904020309448,0.0286887660622597,0.787642002105713,15.9949159622192,0.706104099750519,1.90331816673279,-0.360415607690811
InChI%3D1S%2FCBrN%2Fc2-1-3,23.79,0.0,0.729499995708466,0.0,2.91117453575134,0.0,17.173469543457,23.7900009155273,0.0,32.266773223877,0.0,0.0,0.0751179978251457,46.6180801391602,0.0,0.585980772972107,-0.000206869022804312,0.0,133.966873168945,7.81886053085327,0.0,4.11899852752686,0.0,0.666666686534882,0.0,0.414019256830215,78.9185180664062,0.532170236110687,1.35187738781184e-09,-0.240711137652397
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%2C1H3,107.65,1.19526600837708,1.61039996147156,0.0,15.9510536193848,0.782682538032532,20.1666698455811,95.9700012207031,1.33146333694458,87.5602951049805,1.50493860244751,3.79345273971558,0.0267320685088634,48.0001564025879,2.41224527359009,0.135577186942101,0.0591758377850056,4.0,102.279418945312,38.6269454956055,0.220341101288795,,1.51451098918915,0.547046363353729,0.757214725017548,0.864422798156738,,2.59338808059692,8.46979427337646,
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%2C1H3,40.58,0.0,0.990599989891052,0.0,13.4619693756104,0.423495441675186,29.3158283233643,40.5800018310547,0.594517946243286,50.001781463623,0.725646257400513,3.24703359603882,0.0393503792583942,26.6833953857422,2.09905982017517,0.0561876781284809,-0.0325442887842655,0.0,41.8595314025879,28.3249225616455,0.085862934589386,6.00899076461792,1.38088130950928,0.562239110469818,0.580627024173737,0.943812310695648,15.9969310760498,0.981288373470306,2.75450277328491,-0.342916786670685
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%2C1H3,52.6,0.200000002980232,1.53629994392395,0.0,13.1575727462769,0.34552201628685,22.5671215057373,52.5999984741211,0.689586639404297,45.4105415344238,0.850783288478851,3.31069374084473,0.0351836234331131,26.0978755950928,2.02693772315979,0.0860760360956192,0.20719438791275,2.0,55.2100143432617,25.9925518035889,-0.0427294597029686,4.92710399627686,1.26641654968262,0.510019779205322,0.595686554908752,0.913923978805542,15.9979333877563,2.36021757125854,4.99661684036255,-0.312027782201767
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,0.0,0.0,1.51470005512238,,5.09385824203491,0.117851130664349,10.5765295028687,0.0,0.253933906555176,16.1855335235596,0.253933906555176,1.25107300281525,0.0316998735070229,8.0,0.713712811470032,0.0,-0.000278649618849158,,0.0,8.0,-4.63812102680095e-05,5.44758939743042,0.407100260257721,0.568711757659912,0.123928338289261,1.0,12.1500825881958,2.2943160533905,1.52790260314941,-0.210048526525497
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%2C1H3,86.99,0.92028933763504,-2.66849994659424,0.0,13.6243925094604,0.64108020067215,25.336296081543,,1.04144847393036,67.5963668823242,1.39559316635132,4.32777738571167,0.0458157397806644,26.8723449707031,3.05996179580688,0.343849211931229,0.0593535155057907,1.0,190.150054931641,25.9925518035889,-0.117039069533348,5.11224126815796,1.96998369693756,0.506648242473602,1.34899568557739,0.656150817871094,15.9997510910034,7.12089204788208,4.84919500350952,-0.392585426568985
InChI%3D1S%2FC19H23N3%2Fc1-14-6-8-18%2816%283%2910-14%2920-12-22%285%2913-21-19-9-7-15%282%2911-17%2819%294%2Fh6-13H%2C1-5H3,27.96,0.0,3.22140002250671,0.0,13.9604425430298,0.900179088115692,21.5213470458984,27.9599990844727,1.28525996208191,32.3846549987793,1.47128522396088,3.46250462532043,0.0309580471366644,23.079963684082,2.23682713508606,0.0210562814027071,0.165028631687164,0.0,14.6378583908081,24.1632976531982,-0.158543229103088,6.07121133804321,1.2901850938797,0.546408891677856,0.725323855876923,0.978943705558777,14.0051031112671,10.3774175643921,3.15579867362976,-0.244727745652199
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%2C1-2H3,66.12,0.111111111938953,2.30010008811951,0.0,15.3218173980713,1.00164437294006,19.9217319488525,,1.94238328933716,73.0126800537109,2.34762477874756,4.33819580078125,0.0342559814453125,49.3350105285645,2.88491129875183,0.184834942221642,0.29700893163681,2.0,107.491653442383,35.3342971801758,-0.28104293346405,3.71550059318542,1.86367797851562,0.511947810649872,0.98779582977295,0.815165042877197,34.969856262207,5.29046010971069,4.41056060791016,-0.329440176486969
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%2C1-5H3,74.94,0.0,2.26399993896484,0.0,18.7400798797607,1.89100027084351,30.9186496734619,,1.81360375881195,55.0366744995117,2.34572005271912,4.82290697097778,0.0352757573127747,35.1778411865234,3.28390169143677,0.0647805631160736,-0.0151806613430381,1.0,56.7791481018066,36.5707473754883,-0.102268852293491,4.8949818611145,2.03958749771118,0.634149372577667,0.955175757408142,0.935219466686249,15.9979448318481,5.12569618225098,5.09248447418213,-0.324989348649979
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InChI%3D1S%2FC6H10O%2Fc1-4-6%283%2C7%295-2%2Fh1%2C7H%2C5H2%2C2-3H3,20.23,0.0,0.222499996423721,0.0,4.73167085647583,0.525750935077667,10.288969039917,20.2299995422363,0.626202881336212,27.1464328765869,0.272406101226807,0.999393343925476,0.0345576591789722,7.77446889877319,0.102062076330185,0.132484450936317,-0.0126671520993114,0.0,39.4450454711914,6.33209180831909,0.000635935924947262,4.61046981811523,0.0,0.357739746570587,0.0,0.867515563964844,15.9949159622192,0.0495062507688999,1.34471333026886,-0.405012279748917
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InChI%3D1S%2FC5H12NO3PS2%2Fc1-6-5%287%294-12-10%2811%2C8-2%299-3%2Fh4H2%2C1-3H3%2C%28H%2C6%2C7%29,118.25,0.0,1.04579997062683,1.0,9.70916080474854,2.26160097122192,17.4195957183838,118.25,4.25147008895874,44.5937614440918,3.88547134399414,6.72856330871582,0.0388964526355267,32.5893135070801,3.07140851020813,0.203713297843933,0.239044800400734,0.0,91.2320556640625,30.6388301849365,-0.154271006584167,5.1856746673584,1.79480946063995,0.602695345878601,0.954594135284424,0.796286702156067,31.9730739593506,1.09369766712189,2.22739577293396,-0.355053573846817
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InChI%3D1S%2FC10H15N5%2Fc11-9%2812%2915-10%2813%2914-7-6-8-4-2-1-3-5-8%2Fh1-5H%2C6-7H2%2C%28H6%2C11%2C12%2C13%2C14%2C15%29,97.78,0.0,1.04729998111725,0.0,8.37831497192383,0.252519905567169,32.3300399780273,97.7799987792969,0.330944657325745,62.1838226318359,0.378841519355774,1.8179452419281,0.0649970397353172,16.7999401092529,1.15537774562836,0.190484449267387,0.137566208839417,0.0,94.7484741210938,16.1632976531982,-0.115240670740604,5.097008228302,0.664107263088226,0.636581480503082,0.312156647443771,0.809515535831451,14.0070991516113,1.09683728218079,2.13633346557617,-0.279642194509506
InChI%3D1S%2FC22H42O4%2Fc1-5-9-13-19%287-3%2917-25-21%2823%2915-11-12-16-22%2824%2926-18-20%288-4%2914-10-6-2%2Fh19-20H%2C5-18H2%2C1-4H3,52.6,0.142857149243355,-2.28920006752014,0.0,17.6871891021729,0.526099443435669,24.2710514068604,52.5999984741211,1.03025674819946,47.831729888916,1.02661406993866,5.05840015411377,0.0323383957147598,29.0978755950928,2.90082335472107,0.132830679416656,0.124197535216808,2.0,99.6938934326172,26.9925518035889,-0.0349373295903206,4.45367765426636,1.89997231960297,0.444273918867111,1.04085147380829,0.867169320583344,15.9979372024536,5.24043655395508,6.48647308349609,-0.316324681043625
InChI%3D1S%2FC6Cl5NO2%2Fc7-1-2%288%294%2810%296%2812%2813%2914%295%2811%293%281%299,45.82,0.5,3.67490005493164,0.0,9.93317699432373,0.801852881908417,8.49552059173584,34.1399993896484,2.38675689697266,56.9108963012695,3.18857359886169,3.62600493431091,0.0185454767197371,54.4726943969727,2.02002215385437,0.0,-0.0752719342708588,2.0,0.0,25.0318050384521,-0.122439339756966,4.28521871566772,1.01001107692719,0.508673846721649,0.458130538463593,1.0,34.9729766845703,13.5048904418945,2.53225684165955,-0.192789793014526
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InChI%3D1S%2FC13H22NO3PS%2Fc1-6-16-18%2815%2C14-10%282%293%2917-12-7-8-13%2819-5%2911%284%299-12%2Fh7-10H%2C6H2%2C1-5H3%2C%28H%2C14%2C15%29,82.67,0.0,1.41159999370575,1.0,13.1371536254883,0.891286194324493,18.0656318664551,82.6699981689453,1.48969662189484,36.2170867919922,2.05764985084534,3.67634153366089,0.0301112532615662,33.4615631103516,2.59409713745117,0.0800008475780487,0.405420958995819,1.0,47.9975318908691,32.4831008911133,-0.176020309329033,4.04144954681396,1.21840238571167,0.543428480625153,0.812628924846649,0.919999182224274,31.9726791381836,1.99261450767517,4.49995994567871,-0.293629437685013
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InChI%3D1S%2FC9H10Cl2N2O%2Fc1-13%282%299%2814%2912-6-3-4-7%2810%298%2811%295-6%2Fh3-5H%2C1-2H3%2C%28H%2C12%2C14%29,35.83,0.0,1.82410001754761,,9.34147834777832,0.670190572738647,15.4477043151855,35.8300018310547,1.16583096981049,43.7382850646973,0.832568526268005,2.27131295204163,0.0320874750614166,30.9199523925781,1.06239056587219,0.111221462488174,0.164931923151016,,53.5447654724121,19.0664920806885,-0.107838593423367,5.32272577285767,0.713097870349884,0.578306555747986,0.335849225521088,0.888778507709503,34.970157623291,3.32734084129333,1.54901909828186,-0.33541065454483
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InChI%3D1S%2FC6H12N2S4%2Fc1-7%282%295%289%2911-12-6%2810%298%283%294%2Fh1-4H3,121.26,0.0,3.15580010414124,0.0,10.4639129638672,1.02779829502106,10.8556280136108,121.26000213623,2.79835605621338,16.8162307739258,2.04103374481201,4.20304012298584,0.0238050222396851,37.2309875488281,1.94427692890167,0.00813776813447475,0.0841490626335144,0.0,3.71100640296936,24.8040046691895,0.00510031124576926,7.18313646316528,1.28772461414337,0.677676200866699,0.840137720108032,0.99186223745346,31.9750728607178,9.95907402038574,1.69494140148163,-0.308454602956772
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%29,45.06,0.0,1.8555999994278,0.0,10.4045896530151,0.677049815654755,19.9321212768555,45.060001373291,1.09283721446991,40.6389999389648,1.8691246509552,2.31221318244934,0.0421094968914986,18.268913269043,1.83155691623688,0.204629391431808,0.221973538398743,0.0,96.8593444824219,17.8272018432617,-0.104654677212238,4.72218370437622,0.696482062339783,0.521224319934845,0.450664043426514,0.795370578765869,15.9959230422974,3.44325137138367,2.41081404685974,-0.325537025928497
InChI%3D1S%2FC7H6N2O4%2Fc8-6-3-4%289%2812%2913%291-2-5%286%297%2810%2911%2Fh1-3H%2C8H2%2C%28H%2C10%2C11%29,111.97,1.30139529705048,-1.03629994392395,0.0,6.42857313156128,0.312949061393738,18.5476741790771,97.4599990844727,0.551549732685089,54.6157989501953,0.561210513114929,1.4763765335083,0.0510041452944279,16.8178520202637,0.858450591564178,0.317725419998169,0.0233176965266466,3.0,115.540962219238,15.1034860610962,-0.0592423751950264,,0.466823786497116,0.490830421447754,0.211075484752655,0.682274580001831,,1.07391774654388,2.26652693748474,
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%2C9H2,27.05,0.0,2.0929000377655,0.0,12.2526407241821,0.677426218986511,22.760404586792,,1.22619640827179,51.9758338928223,1.72813856601715,3.65130186080933,0.0359779745340347,35.9199523925781,2.66158413887024,0.0352904051542282,0.0162620153278112,0.0,22.3254337310791,25.3985843658447,0.082661084830761,5.20728969573975,1.52466058731079,0.443259358406067,1.00441408157349,0.96470957994461,34.970157623291,4.38023042678833,4.66806030273438,-0.367441564798355
InChI%3D1S%2FC2H3Cl%2Fc1-2-3%2Fh2H%2C1H2,0.0,0.0,1.00199997425079,0.0,2.41835045814514,0.0,6.73031711578369,0.0,0.0,19.7029590606689,0.0,0.0,0.0303369630128145,10.7127532958984,0.0,0.0,-0.00265132472850382,0.0,0.0,3.95173740386963,0.0,4.77382135391235,0.0,0.634453892707825,0.0,1.0,34.9693794250488,1.00400400161743,0.710888385772705,-0.193793177604675
InChI%3D1S%2FC10H7NO2%2Fc12-11%2813%2910-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7H,45.82,0.5,-0.0465999990701675,0.0,6.80516195297241,0.257319629192352,12.2998514175415,34.1399993896484,0.584611296653748,29.4156513214111,0.79638934135437,1.96331775188446,0.0312785431742668,14.9089260101318,1.3675183057785,0.0,-0.0162229556590319,2.0,0.0,15.2731170654297,-0.0115078771486878,,0.900191307067871,0.559145390987396,0.399133712053299,1.0,,0.00217155995778739,3.11048913002014,
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%29,98.64,0.0,0.516099989414215,0.0,8.47770118713379,0.301312297582626,24.2516670227051,,0.419836312532425,53.0134658813477,0.503469109535217,2.16759896278381,0.0449744053184986,23.3421745300293,1.3986439704895,0.143075168132782,0.0412155240774155,0.0,77.1507949829102,21.3062553405762,0.0456386096775532,,0.644287526607513,0.582897126674652,0.269269406795502,0.856924831867218,,0.266359210014343,1.32479310035706,
InChI%3D1S%2FC6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299,0.0,0.0,3.61560010910034,0.0,9.80336093902588,0.85042005777359,5.23763799667358,0.0,2.77899146080017,48.2610054016113,3.65978360176086,4.0044116973877,0.013631041161716,58.2765197753906,2.00220584869385,0.0,-0.0946522802114487,0.0,0.0,23.7104244232178,-0.0473261401057243,7.47172689437866,1.00110292434692,0.465667307376862,0.45367643237114,1.0,34.9739570617676,13.0725631713867,2.84248518943787,-0.167001381516457
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%29,157.68,1.42381393909454,1.66499996185303,0.0,15.658763885498,0.827982544898987,30.2446899414062,154.190002441406,1.39180076122284,105.875762939453,1.88547956943512,3.87954211235046,0.0420092232525349,49.9971656799316,2.63299870491028,0.252197057008743,0.988088190555573,3.0,181.570175170898,47.0432205200195,-0.931849837303162,2.97610688209534,1.57254135608673,0.444798350334167,0.821957111358643,0.747802913188934,31.9720726013184,2.77222490310669,4.44875240325928,-0.33505117893219
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%2C1-2H3,59.32,0.0,3.92319989204407,0.0,17.4452991485596,1.72739160060883,21.1880264282227,59.3199996948242,2.65281128883362,82.1918106079102,2.64596772193909,5.42592525482178,0.0256838668137789,45.9022827148438,3.28058481216431,0.1235296651721,-0.0640037804841995,1.0,101.906379699707,38.523738861084,0.162132665514946,3.82022762298584,2.18721675872803,0.649363875389099,1.15254080295563,0.87647032737732,34.9688529968262,15.3914985656738,4.43463897705078,-0.31004136800766
InChI%3D1S%2FC6H4Cl2%2Fc7-5-1-2-6%288%294-3-5%2Fh1-4H,0.0,0.0,2.14079999923706,0.0,5.57718801498413,0.377964466810226,10.0197248458862,0.0,0.436435788869858,30.47483253479,0.344206035137177,1.30749583244324,0.0286854058504105,23.4255065917969,0.681525647640228,0.0,-0.00233003846369684,0.0,0.0,11.9034748077393,-0.00136178592219949,6.00330066680908,0.59917026758194,0.406335711479187,0.125988155603409,1.0,34.9701538085938,4.58302450180054,2.04134893417358,-0.178569987416267
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%29,49.36,0.5,1.56299996376038,0.0,9.89744091033936,0.720471560955048,8.11983585357666,46.5299987792969,1.36522090435028,57.4140777587891,1.24924266338348,2.64384078979492,0.0191276501864195,40.4616661071777,1.41685914993286,0.220432192087173,-0.194338232278824,1.0,93.5751724243164,22.1835803985596,0.164240017533302,4.02648639678955,1.00280737876892,0.532728791236877,0.445324182510376,0.779567837715149,34.9708557128906,2.44296908378601,2.47383499145508,-0.348562806844711
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%2C1-2H3,70.54,0.0,1.98339998722076,0.0,15.0645732879639,0.672832727432251,24.9687652587891,,1.03859579563141,62.5548896789551,1.22557258605957,3.6948127746582,0.0325575396418571,37.5306053161621,2.40124607086182,0.117302425205708,-0.152308851480484,1.0,89.9606246948242,32.9411239624023,0.277015149593353,4.40750312805176,1.60073208808899,0.588906288146973,0.746604859828949,0.882697582244873,34.9688529968262,3.9338755607605,5.11922979354858,-0.332375556230545
InChI%3D1S%2FC6H13N%2Fc7-6-4-2-1-3-5-6%2Fh6H%2C1-5%2C7H2,27.64,0.0,-2.24029994010925,0.0,4.69023466110229,0.16666667163372,12.0631713867188,26.0200004577637,0.235702261328697,18.5866222381592,0.25,1.64982986450195,0.0401227250695229,7.35998821258545,1.13416683673859,0.0627925470471382,-0.00447217142209411,0.0,18.8790092468262,7.16618537902832,-0.000343292398611084,5.47937107086182,0.779039084911346,0.493608266115189,0.117851130664349,0.937207460403442,14.003077507019,5.01894426345825,1.62480771541595,-0.327500313520432
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%29,112.86,1.5,-0.723200023174286,0.0,7.84846973419189,0.565622448921204,19.0714721679688,110.029998779297,0.610434114933014,51.5459289550781,0.623062372207642,1.67259275913239,0.0456396192312241,23.9456043243408,1.00856387615204,0.136847257614136,0.0752434656023979,2.0,57.184497833252,25.1114349365234,0.0536388121545315,5.70984888076782,0.623534619808197,0.498581886291504,0.313660830259323,0.863152742385864,31.9728298187256,0.52301824092865,2.28665065765381,-0.302514046430588
InChI%3D1S%2FC10H10O4%2Fc1-13-9%2811%297-3-5-8%286-4-7%2910%2812%2914-2%2Fh3-6H%2C1-2H3,52.6,0.142857149243355,1.03460001945496,0.0,7.9423942565918,0.25,18.4404277801514,52.5999984741211,0.50809121131897,47.7446441650391,0.528737425804138,1.72709548473358,0.0428437404334545,17.0978755950928,0.978095650672913,0.255044847726822,0.200271517038345,2.0,109.774169921875,15.9925518035889,-0.0743746683001518,4.41722249984741,0.57672393321991,0.548164963722229,0.270205736160278,0.744955122470856,15.9992876052856,1.07039713859558,1.57788169384003,-0.346040546894073
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%29,130.16,2.19557762145996,0.591000020503998,0.0,14.9818801879883,1.25786304473877,20.7228946685791,118.480003356934,1.48486232757568,89.7928695678711,1.75102126598358,3.72386336326599,0.0308338422328234,51.7134284973145,2.46102857589722,0.210409641265869,0.121464982628822,4.0,141.412704467773,44.0287208557129,-0.0368135124444962,,1.58153247833252,0.550386905670166,0.81821471452713,0.789590358734131,,0.349281013011932,1.89612805843353,
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%2C1-3H3,27.69,0.0,3.30640006065369,0.0,16.8516178131104,1.36241543292999,24.6605262756348,27.6900005340576,1.82908844947815,41.4936866760254,2.1013240814209,4.55578422546387,0.0356522798538208,30.3234062194824,2.99976396560669,0.0397314988076687,-0.0238341130316257,0.0,27.482105255127,31.9925518035889,0.0377779640257359,4.95053386688232,1.84432637691498,0.377066344022751,1.02273321151733,0.96026849746704,15.9969339370728,10.9322805404663,4.95485830307007,-0.375221908092499
InChI%3D1S%2FC6H4Cl2N2O2%2Fc7-4-1-3%2810%2811%2912%292-5%288%296%284%299%2Fh1-2H%2C9H2,71.84,0.5,0.692099988460541,0.0,7.26354789733887,0.511299014091492,10.2392530441284,60.1599998474121,0.94173264503479,44.1066131591797,1.09986865520477,1.90005350112915,0.0278104022145271,29.6944217681885,1.15187275409698,0.0512764751911163,-0.0212455000728369,2.0,18.8790092468262,17.3427772521973,-0.033577099442482,,0.591205477714539,0.522872805595398,0.284130305051804,0.948723495006561,,0.479002416133881,2.08637404441833,
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%29,157.68,1.31037068367004,0.284000009298325,0.0,15.699312210083,0.840790271759033,40.9248580932617,,1.22102105617523,95.1130599975586,1.68742859363556,3.97224426269531,0.0522786639630795,40.9889869689941,2.69823408126831,0.256892114877701,0.59689736366272,3.0,201.100662231445,41.7160797119141,-0.703916966915131,4.7809944152832,1.69896376132965,0.58719927072525,0.9185471534729,0.743107855319977,31.9720726013184,0.080655999481678,3.74510788917542,-0.361758947372437
InChI%3D1S%2FCClN%2Fc2-1-3,23.79,0.0,0.620500028133392,0.0,2.08110690116882,0.0,19.1433963775635,23.7900009155273,0.0,36.4181175231934,0.0,0.0,0.0873746573925018,11.0727415084839,0.0,0.613958120346069,0.00706765288487077,0.0,134.515472412109,4.11792278289795,0.0,3.54049777984619,0.0,0.666666686534882,0.0,0.386041909456253,34.9693794250488,0.38502025604248,4.57332227643548e-10,-0.235854759812355
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%2C11H2,30.71,0.0,1.63359999656677,0.0,12.1555290222168,0.98254805803299,,,2.27472257614136,,3.15866279602051,5.94784021377563,,29.5519638061523,4.53839540481567,,0.0073405560106039,0.0,,29.3695545196533,0.00651648081839085,4.02684164047241,3.46967554092407,,2.2895667552948,,27.9769287109375,2.66864895820618,,-0.239387154579163
InChI%3D1S%2FC8H8%2Fc1-2-8-6-4-3-5-7-8%2Fh2-7H%2C1H2,0.0,0.0,1.91530001163483,0.0,4.67120838165283,0.096225045621395,12.3647565841675,0.0,0.179152488708496,22.8834400177002,0.174792468547821,1.03527474403381,0.0345318131148815,8.0,0.589121699333191,0.0,0.0,0.0,0.0,8.0,0.0,5.47908926010132,0.335167527198792,0.523337244987488,0.0823979601264,1.0,12.1500825881958,3.66837406158447,1.83062970638275,-0.207942187786102
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%2C1-3H3,46.61,0.200000002980232,1.1467000246048,0.0,13.5734367370605,0.462558060884476,20.2700595855713,46.6100006103516,1.15230226516724,48.4980850219727,1.76410114765167,3.47140550613403,0.0328328795731068,31.3961486816406,2.40588784217834,0.0957130715250969,-0.0641415268182755,2.0,59.0904541015625,24.7786617279053,0.222382694482803,4.66649532318115,1.60089433193207,0.383494913578033,0.910751640796661,0.904286921024323,34.9688529968262,1.3149209022522,3.65704727172852,-0.314977467060089
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%29,95.8,0.0,0.914699971675873,0.0,11.2510347366333,0.453836262226105,27.8294696807861,,0.842056930065155,54.4629135131836,1.13996815681458,3.67008090019226,0.0458264537155628,26.7566547393799,2.44198513031006,0.164593562483788,0.360099762678146,0.0,99.9542999267578,24.3329582214355,-0.304866284132004,4.54413080215454,1.7319929599762,0.5727499127388,1.05641639232635,0.835406422615051,31.9720726013184,0.836676061153412,3.42483830451965,-0.325772821903229
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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%2C1-2H3,82.48,0.0,3.70840001106262,1.0,13.6315879821777,1.41261446475983,17.294979095459,82.4800033569336,2.22813415527344,45.2087364196777,3.04332137107849,4.97243309020996,0.0293694008141756,55.5998229980469,3.59452939033508,0.0330319441854954,0.329808801412582,0.0,19.4517688751221,38.3745613098145,-0.25175353884697,5.01833963394165,1.83714950084686,0.479280769824982,1.00972270965576,0.966968059539795,34.971061706543,13.7522306442261,4.21837139129639,-0.309416651725769
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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%29,91.26,0.0,1.9815000295639,0.0,11.5337657928467,1.55484712123871,20.4682598114014,,1.01815342903137,34.8889541625977,1.47036910057068,2.72152900695801,0.0363853871822357,23.9276924133301,1.92604613304138,0.054450336843729,0.381152480840683,0.0,30.6305274963379,21.0014228820801,-0.371913105249405,5.30563831329346,1.23251724243164,0.479074984788895,0.858242869377136,0.945549666881561,31.9720726013184,3.92634224891663,6.25485420227051,-0.284390568733215
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%2C1-5H3,55.84,0.200000002980232,0.866400003433228,0.0,12.5967149734497,0.65088826417923,21.6118965148926,55.8400001525879,1.35819792747498,45.7310028076172,2.019127368927,3.14649605751038,0.0368352942168713,23.4578647613525,2.18896913528442,0.12465101480484,-0.046521820127964,2.0,73.134880065918,22.4911079406738,0.33311465382576,4.61805820465088,1.27129185199738,0.39661893248558,0.611510455608368,0.87534898519516,15.9979314804077,0.750648975372314,4.06993579864502,-0.374831587076187
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%29,57.42,0.0,0.404100000858307,0.0,9.58385372161865,0.44160071015358,27.2123317718506,57.4199981689453,0.40736648440361,50.2631759643555,0.394677221775055,1.65579080581665,0.046961922198534,18.6289024353027,0.96049278974533,0.18296779692173,0.294630765914917,0.0,106.02165222168,18.1595726013184,-0.179339334368706,4.67467164993286,0.639119148254395,0.53059858083725,0.280723690986633,0.817032217979431,15.9959230422974,0.163296803832054,2.81422257423401,-0.325512439012527
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%29,57.37,0.0,2.24810004234314,1.0,12.2618455886841,1.76937770843506,16.878101348877,57.3699989318848,2.02742528915405,39.7898826599121,2.00426173210144,3.19294619560242,0.0316690653562546,34.0465621948242,1.76651644706726,0.107681848108768,0.407260537147522,1.0,57.389289855957,30.0952663421631,-0.195565566420555,3.64516091346741,1.22604632377625,0.602408051490784,0.592036783695221,0.89231812953949,34.9688529968262,5.05395364761353,2.37608957290649,-0.296695500612259
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%2C13H2,54.5,0.0,1.76900005340576,0.0,14.2600069046021,0.928746819496155,31.407543182373,,1.75826609134674,62.8686866760254,2.29368257522583,4.73718118667603,0.0439005345106125,33.1527061462402,3.21455359458923,0.0794949010014534,-0.0021117920987308,0.0,56.8726463317871,29.308837890625,-0.0507647804915905,5.31536197662354,2.22136640548706,0.404557704925537,1.28171324729919,0.920505106449127,34.9688529968262,3.12936091423035,5.96955442428589,-0.289559066295624
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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%29,32.59,0.0,1.6985000371933,,8.60137176513672,0.472573101520538,18.1137619018555,32.5900001525879,0.960093557834625,49.9168510437012,0.797893106937408,2.21659779548645,0.0357211232185364,29.559965133667,1.07499957084656,0.0991284176707268,-0.00109663745388389,,50.2668571472168,17.5679378509521,-0.022501839324832,5.09210109710693,0.706988573074341,0.571729421615601,0.341370403766632,0.900871574878693,34.9701538085938,2.88490223884583,1.58487200737,-0.348026484251022
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%2C1-3H3,69.48,0.0,2.73810005187988,0.0,15.9872226715088,0.684409618377686,26.3839511871338,69.4800033569336,1.31620895862579,68.9300155639648,1.49905526638031,3.86300849914551,0.0336256697773933,37.3239860534668,2.43346571922302,0.0729551911354065,-0.061580378562212,1.0,57.2433624267578,34.8451194763184,0.0359046123921871,3.60817074775696,1.55989801883698,0.578812777996063,0.764832019805908,0.927044808864594,19.0012626647949,7.49719142913818,4.59159708023071,-0.31399068236351
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%29,61.27,0.0,-1.24339997768402,0.0,9.95490550994873,0.433186739683151,17.9724578857422,,0.963741898536682,37.1307830810547,1.29813599586487,2.90400981903076,0.0349219031631947,16.8544330596924,1.98200595378876,0.120428465306759,0.186295419931412,0.0,61.9781646728516,16.3292026519775,-0.198853492736816,5.20491313934326,1.24642074108124,0.452314615249634,0.787663698196411,0.879571557044983,15.9979457855225,1.54604351520538,3.36045026779175,-0.400744020938873
InChI%3D1S%2FC9H22O4P2S4%2Fc1-5-10-14%2816%2C11-6-2%2918-9-19-15%2817%2C12-7-3%2913-8-4%2Fh5-9H2%2C1-4H3,171.32,0.0,4.13350009918213,2.0,16.7507877349854,4.38178062438965,16.9363098144531,171.320007324219,6.58407163619995,31.9255027770996,11.3550128936768,13.5658483505249,0.025689547881484,57.9097175598145,13.7110996246338,0.059661291539669,0.397346585988998,0.0,39.3328132629395,55.9487342834473,-0.366467952728271,5.30952310562134,11.2262506484985,0.702743232250214,12.0262660980225,0.940338730812073,31.9750823974609,17.085823059082,4.58633232116699,-0.322603464126587
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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,51.56,0.0,2.19980001449585,0.0,11.675443649292,0.571664392948151,16.0110473632812,,1.19823515415192,47.4085884094238,1.44020092487335,3.36758232116699,0.0291507486253977,36.8654594421387,2.1705105304718,0.0150587083771825,-0.0761639997363091,0.0,8.27099514007568,27.2881927490234,-0.050009161233902,6.6029167175293,1.30794787406921,0.615027010440826,0.587034225463867,0.98494130373001,34.970157623291,4.83911991119385,2.0282895565033,-0.176254794001579
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%29,163.42,3.1143274307251,-0.91210001707077,0.0,13.5449914932251,1.35506510734558,14.7320489883423,140.059997558594,2.14605331420898,52.8966445922852,2.999183177948,3.63772749900818,0.02656614407897,35.2145195007324,2.70903849601746,0.169034659862518,-0.0313447676599026,6.0,93.7368621826172,34.9408378601074,0.0448005571961403,,1.62452936172485,0.442411810159683,0.939735293388367,0.830965340137482,,0.83192640542984,2.3860194683075,
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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%2C1-3H3,50.94,0.0,1.90050005912781,0.0,13.8732557296753,2.06355404853821,19.6853713989258,,3.23851037025452,47.1988258361816,3.0693359375,4.57131814956665,0.0362564995884895,30.5671863555908,2.66143131256104,0.107345424592495,-0.0216099880635738,0.0,58.2829170227051,25.4747428894043,0.0330466330051422,6.07253122329712,1.82313895225525,0.418078392744064,1.1090407371521,0.892654597759247,34.9688529968262,3.61190032958984,3.46649694442749,-0.387405514717102
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%2C6H2,49.17,0.0,0.875199973583221,0.0,11.7990818023682,0.781547605991364,26.5275802612305,,1.46335124969482,56.2800331115723,2.32610321044922,3.77241659164429,0.0459229797124863,37.0544090270996,2.91507625579834,0.0826555863022804,-0.036921925842762,0.0,47.7463111877441,27.4227561950684,0.112313844263554,6.35423755645752,1.63957619667053,0.530325412750244,1.09604012966156,0.917344391345978,34.970157623291,0.765975058078766,3.90108871459961,-0.342840045690536
InChI%3D1S%2FC9H12NO5PS%2Fc1-7-6-8%284-5-9%287%2910%2811%2912%2915-16%2817%2C13-2%2914-3%2Fh4-6H%2C1-3H3,115.41,0.5,1.6003999710083,1.0,11.2868919372559,1.22706735134125,16.8635940551758,103.730003356934,2.21410799026489,38.7088165283203,2.25105738639832,4.47626686096191,0.0328049883246422,33.0105018615723,2.09586048126221,0.0666119530797005,0.348315328359604,2.0,34.2422561645508,32.4600944519043,-0.233015611767769,,1.16360104084015,0.574996471405029,0.720294833183289,0.93338805437088,,2.56128025054932,3.040118932724,
InChI%3D1S%2FC11H21NOS%2Fc1-3-12%2811%2813%2914-4-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,45.61,0.0,-0.310799986124039,0.0,10.1073045730591,0.332189947366714,11.8740177154541,45.6100006103516,0.930532336235046,19.9918880462646,1.62101149559021,3.62861251831055,0.0248693432658911,21.2622108459473,2.82641243934631,0.0397684201598167,0.13592617213726,1.0,18.9876708984375,18.1702175140381,-0.0589711889624596,6.02743482589722,1.89902973175049,0.480744242668152,0.932142496109009,0.960231602191925,31.9720726013184,0.0965966433286667,2.43549990653992,-0.26749187707901
InChI%3D1S%2FCHBrCl2%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.82099997997284,0.0,4.80909824371338,1.4578629732132,2.46026206016541,0.0,0.0,25.7896118164062,0.0,0.0,0.010586915537715,62.6835975646973,0.0,0.00162394519429654,0.031750425696373,0.0,0.377383828163147,12.5561504364014,0.0,6.52099990844727,0.0,0.343082278966904,0.0,0.998376071453094,78.9185180664062,3.31604099273682,0.810159802436829,-0.125714510679245
InChI%3D1S%2FC6H3Cl4N%2Fc7-5-3-1-2-4%2811-5%296%288%2C9%2910%2Fh1-3H,12.89,0.0,2.59060001373291,0.0,8.2148380279541,1.90415191650391,18.8154811859131,,1.43480038642883,55.3989868164062,1.4123170375824,1.79692077636719,0.0394094809889793,42.2110023498535,1.04569065570831,0.114105209708214,-0.0379353202879429,0.0,54.4778671264648,19.1393203735352,0.115531235933304,6.24336957931519,0.757674813270569,0.596811354160309,0.24280709028244,0.885894775390625,34.9720077514648,6.71120834350586,1.85236847400665,-0.227811336517334
InChI%3D1S%2FC10H18N4O4S3%2Fc1-7%2819-5%2911-17-9%2815%2913%283%2921-14%284%2910%2816%2918-12-8%282%2920-6%2Fh1-6H3,159.7,0.16666667163372,2.10220003128052,0.0,15.0960817337036,1.16998076438904,14.7785863876343,159.699996948242,1.66264796257019,46.1001358032227,1.13448333740234,3.97332954406738,0.0248022954910994,43.9210891723633,1.43757474422455,0.139944016933441,0.20611684024334,2.0,83.3864288330078,34.3384819030762,-0.0712106227874756,5.13904190063477,0.721085786819458,0.388138920068741,0.427973181009293,0.860055983066559,31.9743118286133,4.41924476623535,3.06819462776184,-0.243695974349976
InChI%3D1S%2FC8H8O3%2Fc1-11-8%2810%296-4-2-3-5-7%286%299%2Fh2-5%2C9H%2C1H3,46.53,0.25,0.655900001525879,0.0,6.07311105728149,0.17838516831398,17.0461139678955,46.5299987792969,0.367900490760803,43.5762176513672,0.404318660497665,1.30935895442963,0.0463941171765327,13.3234071731567,0.756208419799805,0.271024525165558,0.106573946774006,1.0,99.5797653198242,12.3283681869507,-0.161003842949867,4.4155216217041,0.424472123384476,0.551077365875244,0.131597489118576,0.728975474834442,15.9987030029297,0.430204808712006,1.89001595973969,-0.38532742857933
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,0.0,0.0,1.6172000169754,0.0,3.97903060913086,0.841697573661804,2.52378058433533,0.0,0.0,27.1807460784912,0.0,0.0,0.0110182128846645,27.1382598876953,0.0,0.00164756597951055,0.0365601144731045,0.0,0.377383828163147,8.85521221160889,0.0,5.93843698501587,0.0,0.39999982714653,0.0,0.998352408409119,34.9710578918457,2.6153359413147,0.809789657592773,-0.14991594851017
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%29,106.35,0.5,-1.01160001754761,0.0,11.0421352386475,0.870458662509918,20.8242778778076,106.349998474121,1.23224484920502,51.9439811706543,1.48014712333679,3.15368890762329,0.0397912226617336,28.1166439056396,2.12812280654907,0.251139879226685,0.152023047208786,2.0,131.431167602539,29.893159866333,-0.183246836066246,5.72628784179688,1.27753162384033,0.551823496818542,0.815415441989899,0.748860120773315,31.9720726013184,1.02333450317383,3.23190212249756,-0.302525997161865
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%2C1-4H3,97.63,0.16666667163372,3.53119993209839,0.0,15.4648294448853,1.16746771335602,22.720027923584,,1.84358870983124,76.0867919921875,2.78801798820496,4.34520292282104,0.035337045788765,46.6746520996094,3.13783168792725,0.24855200946331,-0.0663617625832558,2.0,159.807022094727,35.5846214294434,0.26993465423584,4.07895708084106,2.4225537776947,0.412149786949158,1.64914071559906,0.751447975635529,31.9730739593506,12.4693737030029,5.41102743148804,-0.282065600156784
InChI%3D1S%2FC6H6Cl6%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh1-6H,0.0,0.0,4.16340017318726,0.0,10.2674617767334,1.30930733680725,4.20565462112427,0.0,4.48108768463135,54.6971244812012,6.42127370834351,5.8567099571228,0.0111308004707098,58.2765197753906,3.38137316703796,0.0,-0.149364098906517,0.0,0.0,23.7104244232178,-0.0746820494532585,7.54407739639282,1.95223665237427,0.432917088270187,0.998824298381805,1.0,34.9739570617676,17.3339004516602,2.15804243087769,-0.204267740249634
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%29,78.2,0.25,0.835500001907349,0.0,14.6855134963989,0.988576531410217,30.5919799804688,,2.31317949295044,64.2416610717773,3.3968391418457,6.12692928314209,0.0442891158163548,39.1094207763672,4.58054256439209,0.184304431080818,0.294597148895264,1.0,127.30525970459,31.7864189147949,-0.258606433868408,6.09434652328491,3.05255317687988,0.538891315460205,1.60999727249146,0.815695583820343,34.9688529968262,0.698060274124146,3.21020030975342,-0.335365861654282
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%29,110.56,0.25,-0.285199999809265,0.0,7.7986364364624,0.150623053312302,24.3142566680908,110.559997558594,0.224165916442871,66.6535491943359,0.223265647888184,1.00571620464325,0.0539900213479996,17.7633590698242,0.526973247528076,0.434558928012848,0.0140708051621914,0.0,195.702407836914,15.5468530654907,-0.213020637631416,4.28995609283447,0.200148522853851,0.543918490409851,0.0807488411664963,0.565441071987152,15.9987077713013,0.0813390389084816,1.62334871292114,-0.34249871969223
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%2C1-2H3,40.46,0.100000001490116,2.20359992980957,0.0,10.0132293701172,1.06573784351349,21.918981552124,40.4599990844727,1.93594992160797,51.475757598877,2.15356278419495,3.17798519134521,0.0477632693946362,18.5489387512207,1.92286026477814,0.252290725708008,-0.0228597111999989,0.0,115.778419494629,18.6641845703125,0.000379105564206839,4.84992504119873,1.19927704334259,0.45994159579277,0.683928191661835,0.747709274291992,15.995922088623,4.85585308074951,2.86595034599304,-0.361399173736572
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%29,69.19,0.0,0.470499992370605,0.0,10.2603712081909,0.791864573955536,16.8145999908447,,0.606863439083099,35.1177597045898,0.84347414970398,1.75650143623352,0.033288549631834,24.5126934051514,1.32265496253967,0.0659465566277504,0.350153028964996,0.0,33.3106994628906,18.6135902404785,-0.387172669172287,5.87282800674438,0.715730845928192,0.602670550346375,0.528456151485443,0.934053421020508,34.9693794250488,0.221370249986649,3.73598265647888,-0.26040056347847
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%2C1-2H3,59.32,0.0,3.65490007400513,0.0,18.6054344177246,2.54304909706116,25.8177452087402,59.3199996948242,2.83225297927856,73.9939804077148,3.18116474151611,5.32317113876343,0.034049853682518,117.199577331543,3.59800577163696,0.150590345263481,-0.00556599581614137,1.0,114.182662963867,43.1319961547852,0.081038810312748,4.58015823364258,2.79886937141418,0.455032110214233,1.34226477146149,0.849409639835358,78.9193344116211,13.3582935333252,3.12068796157837,-0.310028165578842
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%2C1-2H3,120.9,1.44224953651428,-0.181999996304512,0.0,13.0916547775269,0.641170024871826,14.8745422363281,97.5400009155273,1.29876804351807,56.7401695251465,1.8911052942276,3.28121733665466,0.0261680893599987,33.0439605712891,2.40479063987732,0.0436071939766407,0.0322883389890194,4.0,24.7873287200928,28.9563312530518,-0.0117731476202607,,1.59360158443451,0.474894642829895,0.937587320804596,0.95639282464981,,0.0331239998340607,2.87318682670593,
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%2C1-2H3,123.04,0.25,1.82260000705719,1.0,12.8878450393677,2.5055718421936,26.035982131958,,4.90544033050537,52.4141540527344,4.91610479354858,8.28730201721191,0.0452310405671597,40.3637847900391,4.34345674514771,0.192754566669464,0.44041919708252,2.0,110.953765869141,40.1371078491211,-0.508147478103638,5.35911321640015,2.91153860092163,0.570693671703339,2.15002489089966,0.807245433330536,31.9730739593506,3.32187080383301,2.79770517349243,-0.349231123924255
InChI%3D1S%2FC6H7NO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H%2C7H2,46.25,0.0,-0.356400012969971,0.0,4.33396482467651,0.17076064646244,18.9380931854248,46.25,0.197177410125732,39.8510780334473,0.155508920550346,0.893088161945343,0.0608744546771049,9.13445663452148,0.474321842193604,0.248376235365868,-0.00484593026340008,0.0,77.2700500488281,8.49827766418457,-0.00194008101243526,4.66230869293213,0.308288514614105,0.502843379974365,0.0569202154874802,0.751623749732971,15.9949169158936,0.127020955085754,1.76639986038208,-0.360429763793945
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%2C1H3,76.54,0.200000002980232,1.41250002384186,0.0,10.6768608093262,0.646127700805664,12.1970672607422,,1.37785613536835,47.5538673400879,2.3014349937439,3.47922301292419,0.0258842259645462,33.5239028930664,2.80981612205505,0.20117324590683,0.0792026743292809,2.0,94.7961044311523,25.1182308197021,0.179964393377304,4.63373327255249,1.77165150642395,0.536909341812134,1.07084047794342,0.79882675409317,34.9693794250488,1.99515628814697,2.04443788528442,-0.31495663523674
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%2C1-3H3,59.08,0.200000002980232,0.900200009346008,0.0,11.8807916641235,0.567105054855347,24.3621025085449,,1.17084240913391,59.0315246582031,1.79791593551636,3.13614439964294,0.0444768108427525,23.8178520202637,2.27128291130066,0.226730182766914,-0.00527224410325289,2.0,124.191101074219,24.0172805786133,0.303887844085693,4.5610728263855,1.29280471801758,0.438345789909363,0.69880086183548,0.773269832134247,16.0062847137451,0.810360014438629,3.45457363128662,-0.374778240919113
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%29,52.82,0.142857149243355,0.582300007343292,0.0,12.2996616363525,1.19112622737885,19.1477069854736,52.8199996948242,2.42541885375977,55.2409820556641,2.76627659797668,4.62678146362305,0.0373090580105782,36.3344345092773,2.782062292099,0.196199163794518,-0.0435420349240303,0.0,100.693077087402,24.9000301361084,-0.00631338218227029,5.49451732635498,1.86355423927307,0.444526433944702,0.898856818675995,0.803800821304321,34.970157623291,0.339073300361633,2.4239547252655,-0.358425915241241
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%295-7%286%292%2Fh3-5%2C9H%2C1-2H3,20.23,0.0,1.73310005664825,0.0,5.67926454544067,0.363210737705231,17.3166313171387,20.2299995422363,0.69114488363266,32.4069976806641,0.549603521823883,1.49049186706543,0.0497078336775303,9.77446937561035,0.725598752498627,0.210509940981865,-0.0144942896440625,0.0,73.3349838256836,9.33209228515625,0.00738464342430234,4.82996511459351,0.430706411600113,0.527140736579895,0.136375516653061,0.789490044116974,15.9949169158936,3.00363564491272,2.53621101379395,-0.36041197180748
InChI%3D1S%2FC13H11N3%2Fc14-10-3-1-8-5-9-2-4-11%2815%297-13%289%2916-12%288%296-10%2Fh1-7H%2C14-15H2,64.93,0.0,-0.636900007724762,0.0,8.64336585998535,0.488216191530228,25.563268661499,,0.835825800895691,45.8104515075684,1.06333565711975,2.660893201828,0.055260743945837,17.079963684082,1.85645461082458,0.125999048352242,-0.0116993337869644,0.0,58.2863616943359,18.6647415161133,-0.0403198376297951,5.7827615737915,1.37801265716553,0.569812119007111,0.744451701641083,0.87400096654892,14.0050935745239,0.405641615390778,2.49091911315918,-0.303382873535156
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%29,41.57,0.0,0.832099974155426,0.0,9.53707218170166,0.547590792179108,15.5975799560547,41.5699996948242,0.777153849601746,39.2288665771484,0.640596330165863,2.18402051925659,0.0349859595298767,59.5270042419434,1.08266484737396,0.123694010078907,-0.0171118266880512,1.0,55.1457595825195,21.5350666046143,0.130103036761284,4.64215755462646,0.794103801250458,0.582107722759247,0.357253581285477,0.876305997371674,78.9183349609375,0.692390382289886,2.17729330062866,-0.293244421482086
InChI%3D1S%2FC8H14O4%2Fc1-5-4-8%2811-6%282%299%2912-7%283%2910-5%2Fh5%2C7-8H%2C4H2%2C1-3H3,44.76,0.0,-0.0710000023245811,0.0,7.57215070724487,0.414266437292099,15.1234331130981,44.7599983215332,0.464261829853058,33.881534576416,0.732688903808594,1.58915197849274,0.0346099175512791,15.0978765487671,1.2160941362381,0.166637867689133,0.249255999922752,1.0,72.8154525756836,14.3246440887451,-0.252439826726913,3.8557140827179,0.584344267845154,0.459586918354034,0.368961304426193,0.833362102508545,15.9989643096924,0.00504099996760488,2.84094285964966,-0.349194437265396
InChI%3D1S%2FC7H16N%2Fc1-8%282%296-4-3-5-7-8%2Fh3-7H2%2C1-2H3,0.0,0.0,-2.08010005950928,0.0,6.24264049530029,1.70710682868958,10.2959442138672,,1.70710682868958,10.7817211151123,2.06066012382507,2.91421365737915,0.0325803011655807,8.35998821258545,2.06066012382507,0.0,0.0183147843927145,0.0,0.0,8.66474056243896,0.00603675283491611,6.49412488937378,1.45710682868958,0.551114976406097,0.5,1.0,14.003077507019,4.32681608200073,1.53587162494659,-0.348017334938049
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,0.0,0.0,2.39919996261597,0.0,5.69027423858643,0.857142865657806,3.2012095451355,0.0,1.94381725788116,36.0416374206543,0.0,1.71428573131561,0.0117784207686782,36.8510131835938,0.0,0.0,-0.104592353105545,0.0,0.0,12.8069496154785,0.0697282329201698,6.56798601150513,0.0,0.687977492809296,0.0,1.0,34.9720077514648,5.75616073608398,0.864672780036926,-0.173516392707825
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,79.48,0.0,0.972699999809265,0.0,6.97463417053223,0.314686119556427,16.0325489044189,79.4800033569336,0.444746911525726,39.695255279541,0.195091232657433,1.40790450572968,0.0400472767651081,18.3966674804688,0.294998288154602,0.218523532152176,0.0902719870209694,0.0,87.4838333129883,14.0557765960693,0.0347242802381516,4.5205397605896,0.167138949036598,0.654987454414368,0.0954124182462692,0.781476438045502,31.972677230835,0.946145296096802,3.55951142311096,-0.32415696978569
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%2C1-3H3,60.17,0.0,1.53229999542236,0.0,12.814884185791,1.84972977638245,21.390230178833,60.1699981689453,1.87243902683258,49.1287689208984,1.86849462985992,3.476322889328,0.038467638194561,30.3416557312012,2.07447123527527,0.096946343779564,-0.0349109284579754,0.0,53.9077682495117,25.1389274597168,0.091221734881401,6.04577732086182,1.34212267398834,0.365890473127365,0.743900299072266,0.903053641319275,34.9688529968262,2.34794330596924,4.64932584762573,-0.387899845838547
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%2C1-2H3,59.32,0.0,3.4368999004364,0.0,16.9452991485596,1.80074167251587,22.3649425506592,59.3199996948242,2.40368151664734,73.9968719482422,2.63956999778748,5.04648208618164,0.031074084341526,46.1089019775391,3.29991459846497,0.163182199001312,-0.000114276852400508,1.0,117.447074890137,35.7301216125488,0.0854881331324577,4.57111835479736,2.28256034851074,0.459677994251251,1.07736527919769,0.836817800998688,34.969856262207,11.8122816085815,3.10539507865906,-0.310028731822968
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%2C1-2H3,133.44,0.0,0.854099988937378,,12.9795970916748,2.45992827415466,22.1958160400391,130.029998779297,4.74324178695679,45.5844612121582,4.57761096954346,8.13727188110352,0.040884967893362,40.3092918395996,4.12775993347168,0.12539379298687,0.293909937143326,1.0,68.0743560791016,40.5249900817871,-0.354140281677246,5.3509521484375,2.71691417694092,0.577623128890991,1.82020795345306,0.874606192111969,31.9730739593506,0.72948682308197,2.56669569015503,-0.347426176071167
InChI%3D1S%2FC11H23NOS%2Fc1-6-14-11%2813%2912%287-9%282%293%298-10%284%295%2Fh9-10H%2C6-8H2%2C1-5H3,45.61,0.0,1.99590003490448,0.0,10.8562278747559,1.04010343551636,12.0551481246948,45.6100006103516,0.913992822170258,21.4350337982178,1.32603025436401,2.49090623855591,0.0245550069957972,21.2622108459473,1.89851129055023,0.0476546138525009,0.144861578941345,1.0,23.3957767486572,17.1702175140381,-0.0708579793572426,6.00627517700195,1.3264023065567,0.408233851194382,0.772484064102173,0.952345371246338,31.9720726013184,3.98361682891846,4.40157508850098,-0.267503768205643
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%2C1-3H3,76.85,0.0,2.82789993286133,0.0,15.1015119552612,1.09606504440308,45.8976020812988,,1.70890617370605,104.968231201172,2.67664432525635,4.59855556488037,0.0596137903630733,41.9068870544434,3.59945678710938,0.262277036905289,-0.0241425950080156,1.0,201.931243896484,34.9095115661621,0.236136689782143,3.98278117179871,2.37747883796692,0.478309094905853,1.67750775814056,0.737722933292389,31.9725723266602,7.99701833724976,4.94586229324341,-0.315378755331039
InChI%3D1S%2FC6H3N3O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H,137.46,3.1143274307251,-1.1311000585556,0.0,7.02318143844604,0.335410207509995,8.13160705566406,102.419998168945,0.535280406475067,42.9235687255859,0.532125055789948,1.51975381374359,0.0198229514062405,20.7267780303955,0.89577466249466,0.0,0.0253361593931913,6.0,0.0,18.8193511962891,-0.00217214855365455,,0.58013653755188,0.482027322053909,0.238571837544441,1.0,,1.27938723564148,3.76521730422974,
InChI%3D1S%2FC4H7Cl2O4P%2Fc1-8-11%287%2C9-2%2910-3-4%285%296%2Fh3H%2C1-2H3,54.57,0.0,1.03320002555847,1.0,7.6492862701416,0.553819298744202,18.122730255127,54.5699996948242,0.504617691040039,51.7893981933594,0.386088639497757,1.21125984191895,0.0418074950575829,35.1737976074219,0.517270445823669,0.180425122380257,0.545852959156036,1.0,78.2107620239258,24.6407566070557,-0.253500878810883,3.13474416732788,0.284269422292709,0.449724227190018,0.146458253264427,0.819574892520905,34.970157623291,1.06750226020813,2.3745265007019,-0.287472993135452
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%29,48.78,0.0,3.05649995803833,0.0,19.0046310424805,1.96494150161743,25.4392967224121,,1.99808990955353,79.2413787841797,1.90088188648224,5.05960083007812,0.0299370978027582,45.4522171020508,2.97998738288879,0.0395666770637035,0.177283003926277,0.0,33.6221084594727,41.8478088378906,0.0135939018800855,,2.0638587474823,0.467103362083435,1.10510015487671,0.960433304309845,,9.34219264984131,9.22141456604004,
InChI%3D1S%2FP4%2Fc1-2-3%281%294%281%292,54.36,0.0,-3.18639993667603,0.0,5.36656332015991,12.960000038147,,,0.0,,0.0,38.8800010681152,,26.601655960083,0.0,,0.0,0.0,,39.9024810791016,0.0,-0.100000001490116,0.0,,0.0,,31.073802947998,10.1531448364258,,-0.100000001490116
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2,0.0,0.0,1.51820003986359,0.0,4.12959432601929,0.0,9.09143543243408,0.0,0.0,33.0934181213379,0.0,0.534522473812103,0.0289225392043591,20.4255065917969,0.303045749664307,0.0,0.0113530382514,0.0,0.0,7.90347480773926,-0.0365978591144085,5.25948715209961,0.0,0.497329831123352,0.0,1.0,34.9701538085938,2.30493116378784,0.750171899795532,-0.1925930082798
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%29,182.42,0.607379555702209,-0.0340999998152256,0.0,39.455982208252,3.23596811294556,,,6.3322696685791,,9.326904296875,14.2921676635742,,75.2025527954102,10.8400774002075,,-0.0454118326306343,1.0,,78.3025741577148,-0.134347945451736,4.83917951583862,7.5932936668396,,4.62508964538574,,16.0083618164062,0.00116281001828611,,-0.386137217283249
InChI%3D1S%2FC7H5N3O6%2Fc1-4-6%289%2813%2914%292-5%288%2811%2912%293-7%284%2910%2815%2916%2Fh2-3H%2C1H3,137.46,3.1143274307251,1.60720002651215,0.0,7.94583129882812,0.440438449382782,8.67858219146729,102.419998168945,0.878476858139038,44.4398727416992,0.983613908290863,1.94183719158173,0.0189668145030737,21.7267780303955,1.15422284603119,0.0,0.0294029656797647,6.0,0.0,19.8193511962891,0.0129863806068897,,0.676073610782623,0.467909038066864,0.311330437660217,1.0,,2.58309173583984,3.33300638198853,
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%2C1-4H3,81.03,0.25,0.182099997997284,0.0,15.078501701355,1.03424668312073,17.4410514831543,81.0299987792969,1.66449368000031,47.0384979248047,2.72431468963623,4.98520183563232,0.0273129045963287,30.8111476898193,4.0403413772583,0.12380476295948,-0.121960677206516,2.0,79.0573272705078,27.0554981231689,-0.177381709218025,4.86344242095947,2.33313965797424,0.445344567298889,1.68657195568085,0.876195251941681,31.9720726013184,0.0331604108214378,4.14216661453247,-0.381147384643555
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%2C1-7H3,35.53,0.0,2.19770002365112,0.0,15.439923286438,1.58550930023193,19.0841407775879,35.5299987792969,1.66695773601532,42.631649017334,1.53779053688049,3.64492082595825,0.0251583084464073,24.3234062194824,2.08273434638977,0.0878607705235481,0.0441020168364048,1.0,66.6478576660156,22.6604595184326,0.0228212457150221,4.62650585174561,1.06205248832703,0.55397891998291,0.934358060359955,0.912139236927032,15.9969291687012,4.82988548278809,2.84837245941162,-0.378050208091736
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%29,32.34,0.0,0.902199983596802,0.0,8.29875659942627,0.541565895080566,16.365873336792,32.3400001525879,0.673308968544006,38.7705726623535,0.459647655487061,1.75364923477173,0.0343231186270714,22.2071990966797,0.89448881149292,0.0982127338647842,0.191924899816513,1.0,46.8295783996582,16.1147556304932,-0.0961920469999313,4.76735353469849,0.660433828830719,0.587337791919708,0.272253513336182,0.901787281036377,34.9688529968262,0.81396484375,1.68784165382385,-0.261067926883698
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,0.0,0.0,1.07290005683899,0.0,2.97489356994629,0.0,10.2760963439941,0.0,0.0,34.8145332336426,0.0,0.0,0.0378138162195683,18.4255065917969,0.0,0.0,0.0174320582300425,0.0,0.0,5.90347480773926,0.0,4.95766448974609,0.0,0.400000005960464,0.0,1.0,34.9701538085938,1.15111446380615,0.569868922233582,-0.18513411283493
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%2C1-2H3,54.57,0.0,2.73530006408691,1.0,13.0717735290527,0.804750144481659,16.3265266418457,54.5699996948242,1.72501111030579,62.6777076721191,1.88407516479492,3.59411907196045,0.0287577919661999,58.5993041992188,2.09565162658691,0.101865567266941,0.544003784656525,1.0,57.8316650390625,37.5442314147949,-0.2851822078228,3.51548457145691,1.43395364284515,0.506064414978027,0.720889091491699,0.898134410381317,34.9720077514648,7.48186588287354,2.76122689247131,-0.287458896636963
InChI%3D1S%2FC8H10O%2Fc1-6-4-3-5-7%282%298%286%299%2Fh3-5%2C9H%2C1-2H3,20.23,0.0,1.73310005664825,0.0,5.67926454544067,0.344576835632324,12.1743392944336,20.2299995422363,0.616456806659698,25.7863960266113,0.658118009567261,1.43949389457703,0.0334512926638126,9.77446937561035,0.805660843849182,0.109594896435738,0.00621890975162387,0.0,39.8862152099609,9.33209228515625,-0.0118222991004586,5.2185378074646,0.366929084062576,0.571564555168152,0.165854141116142,0.890405118465424,15.9979429244995,3.00363564491272,2.33234357833862,-0.385966002941132
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%2C1-5H3,57.26,0.0,2.32929992675781,0.0,14.7491464614868,2.20462489128113,18.077320098877,,2.1981954574585,55.6333274841309,2.45004916191101,3.63718104362488,0.0295081827789545,40.4688911437988,2.43437957763672,0.143372535705566,0.10136341303587,1.0,87.8329772949219,29.422477722168,0.00276576145552099,4.8881950378418,1.6330189704895,0.5590500831604,0.932654917240143,0.856627464294434,34.969856262207,5.4256386756897,4.13681888580322,-0.340750515460968
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%2C22H2,103.91,0.0,3.11619997024536,0.0,14.1694602966309,1.31652355194092,27.3536529541016,,2.51486754417419,104.094993591309,3.62379121780396,4.86111354827881,0.0426371991634369,58.7799453735352,3.59393405914307,0.185590252280235,-0.0919504836201668,1.0,119.064361572266,41.481071472168,0.177783161401749,3.78436899185181,2.21415400505066,0.49338287115097,1.25060284137726,0.814409732818604,34.969856262207,9.71070289611816,2.16470575332642,-0.3133285343647
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%29,83.64,0.25,4.90850019454956,0.0,15.8044118881226,0.88196462392807,23.4583740234375,83.6399993896484,1.27839088439941,99.2646789550781,1.45984244346619,3.57955932617188,0.0362998098134995,55.5469589233398,2.23681163787842,0.341836512088776,0.337180703878403,0.0,220.908294677734,42.2633094787598,-0.0583386234939098,2.68042349815369,1.30607664585114,0.543267369270325,0.602151036262512,0.658163487911224,34.9688529968262,24.0933723449707,5.95066213607788,-0.344359338283539
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%29,140.41,0.0,-4.76900005340576,0.0,15.9684085845947,0.144337564706802,35.4370651245117,135.830001831055,0.102062076330185,53.8859024047852,0.0721687823534012,4.19156122207642,0.0510667227208614,27.5199165344238,2.73532772064209,0.0887897983193398,0.112157717347145,0.0,61.6144866943359,25.6618518829346,-0.0243804603815079,4.96358585357666,1.77255725860596,0.540331244468689,1.13911056518555,0.911210179328918,14.0112638473511,22.7433605194092,5.15571975708008,-0.316738575696945
InChI%3D1S%2FC6H11NO%2Fc8-6-4-2-1-3-5-7-6%2Fh1-5H2%2C%28H%2C7%2C8%29,32.59,0.0,-1.12339997291565,0.0,4.92996120452881,0.0707106813788414,17.6604175567627,,0.100000001490116,33.6514358520508,0.106066018342972,1.35281479358673,0.0549675337970257,9.13445663452148,0.858864784240723,0.280400604009628,0.0312913693487644,0.0,90.0894012451172,8.66446208953857,-0.00867316219955683,4.79174661636353,0.538210809230804,0.463389068841934,0.341227769851685,0.719599366188049,15.9949169158936,1.26202750205994,1.95041966438293,-0.348282009363174
InChI%3D1S%2FC7H7Cl3NO3PS%2Fc1-12-15%2816%2C13-2%2914-7-5%289%293-4%288%296%2810%2911-7%2Fh3H%2C1-2H3,82.48,0.0,3.20760011672974,1.0,12.2173748016357,1.41261446475983,29.5430316925049,,2.60245728492737,63.9729690551758,2.49464178085327,4.85276556015015,0.0493518188595772,53.5998229980469,2.19068694114685,0.128835707902908,0.367950886487961,0.0,77.1237487792969,36.3745613098145,-0.305433213710785,4.83208608627319,1.51746463775635,0.550258934497833,0.818833470344543,0.871164262294769,34.971061706543,10.2886981964111,3.24460458755493,-0.31248414516449
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%2C1-2H3,94.37,0.595275402069092,0.762399971485138,0.0,13.8193988800049,1.37206614017487,19.9466648101807,,1.84699952602386,78.7117691040039,2.5528392791748,3.87579941749573,0.033914428204298,51.3207092285156,2.85938143730164,0.247047543525696,0.349033504724503,3.0,145.300231933594,39.8184700012207,-0.345245897769928,3.75050091743469,1.79836523532867,0.600460469722748,1.00670182704926,0.752952456474304,34.970157623291,0.58125376701355,3.7328770160675,-0.259612262248993
InChI%3D1S%2FC6H10O4S2%2Fc1-5-6%282%2912%289%2C10%294-3-11%285%2C7%298%2Fh3-4H2%2C1-2H3,85.04,1.62865054607391,-0.374000012874603,0.0,7.78142642974854,1.28307926654816,7.13907527923584,,2.93629193305969,41.6642913818359,3.81399273872375,4.37070941925049,0.0195114780217409,27.3533821105957,2.87352848052979,0.418125718832016,0.0306772291660309,4.0,152.988464355469,28.9047393798828,-0.144587486982346,7.4248366355896,2.05656957626343,0.616588950157166,0.98984706401825,0.581874251365662,31.9751644134521,0.139875993132591,2.73030066490173,-0.313254207372665
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%29,41.82,0.0,1.84669995307922,0.0,8.82332038879395,0.540044903755188,18.0460681915283,41.8199996948242,0.483002573251724,45.4964790344238,0.584433495998383,1.60915231704712,0.0391583777964115,23.6216793060303,1.07780790328979,0.179858520627022,0.169149279594421,0.0,82.8874740600586,17.2803840637207,-0.0679980739951134,4.98241329193115,0.538180232048035,0.579323828220367,0.276656687259674,0.82014149427414,34.9693794250488,3.41030097007751,1.8568080663681,-0.325496584177017
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%2C1-2H3,45.61,0.0,2.76769995689392,0.0,11.1448211669922,0.530440151691437,13.7142677307129,45.6100006103516,1.14199006557465,32.8184242248535,1.40148568153381,3.53200483322144,0.0269871894270182,30.9749641418457,2.34814858436584,0.0436857640743256,0.143806740641594,1.0,22.2000980377197,22.121955871582,-0.082731194794178,5.79654502868652,1.39078009128571,0.628344058990479,0.839963138103485,0.956314265727997,34.9688529968262,7.66016340255737,2.28880000114441,-0.267500817775726
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%2C1-2H3,78.9,0.512992799282074,1.24249994754791,0.0,11.3802108764648,0.286596477031708,36.500316619873,78.9000015258789,0.571114242076874,72.0617752075195,0.732654929161072,2.26876330375671,0.0570548474788666,24.6468143463135,1.45283901691437,0.283966034650803,0.116195566952229,3.0,181.664672851562,22.9888286590576,0.202155575156212,4.08995914459229,0.817119419574738,0.537666738033295,0.387391597032547,0.71603399515152,15.9999361038208,1.54380619525909,4.3975887298584,-0.314549595117569
InChI%3D1S%2FC3H6N6O6%2Fc10-7%2811%294-1-5%288%2812%2913%293-6%282-4%299%2814%2915%2Fh1-3H2,147.18,3.1143274307251,-1.65719997882843,0.0,7.25409173965454,0.400000005960464,10.2488174438477,,0.654698491096497,43.3139877319336,0.652071237564087,1.6722936630249,0.0240559037774801,21.8067417144775,1.00931572914124,0.0,0.38452285528183,6.0,0.0,20.3978710174561,-0.391737699508667,,0.667389750480652,0.490294873714447,0.266233772039413,1.0,,2.74631190299988,2.52253365516663,
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%29,69.81,0.0,-0.0619000010192394,0.0,8.60305976867676,0.34552201628685,17.7474956512451,,0.851616382598877,36.8288116455078,1.36096084117889,3.66204619407654,0.0424175001680851,21.2077178955078,2.94604754447937,0.0758132040500641,-0.0122238481417298,0.0,31.7202682495117,20.3366813659668,0.0627132728695869,6.97246885299683,1.62337851524353,0.559683084487915,1.03595471382141,0.924186825752258,31.9720726013184,0.00383161008358002,1.46768987178802,-0.328225016593933
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,99.79,0.16666667163372,0.532599985599518,0.0,9.33009624481201,0.447005808353424,19.4888019561768,99.7900009155273,0.739745199680328,51.843189239502,0.80246776342392,1.8198299407959,0.040355060249567,23.5311241149902,0.94701474905014,0.271023541688919,0.0755857601761818,1.0,130.886291503906,18.8864231109619,0.117517948150635,4.60395860671997,0.480935782194138,0.55682897567749,0.123080663383007,0.728976488113403,31.972677230835,0.283662766218185,3.08804535865784,-0.324189305305481
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%29,185.96,0.090909093618393,2.48860001564026,0.0,13.4924612045288,0.479077249765396,41.843563079834,185.960006713867,0.662158608436584,84.9013214111328,0.850423991680145,2.47907018661499,0.057782668620348,38.7933349609375,1.56766033172607,0.205640554428101,0.554872155189514,0.0,148.915481567383,28.6616039276123,-0.386142015457153,4.64248180389404,0.95037716627121,0.509193420410156,0.393195003271103,0.794359445571899,31.9730739593506,6.1931300163269,3.35416340827942,-0.343953132629395
InChI%3D1S%2FCH2O%2Fc1-2%2Fh1H2,17.07,0.0,-0.884100019931793,0.0,1.11535501480103,0.0,18.6172637939453,17.0699996948242,0.0,52.1380653381348,0.0,0.0,0.0641152337193489,2.77446913719177,0.0,0.376616418361664,0.0,1.0,109.358840942383,1.33209192752838,0.0,2.12494397163391,0.0,0.495190024375916,0.0,0.623383581638336,16.0059242248535,0.781632781028748,0.430184900760651,-0.394532114267349
InChI%3D1S%2FC9H21O2PS3%2Fc1-6-10-12%2813%2C11-7-2%2915-8-14-9%283%2C4%295%2Fh6-8H2%2C1-5H3,110.96,0.0,3.69370007514954,1.0,13.4536924362183,4.52800750732422,13.2305212020874,110.959999084473,4.59107398986816,26.7083778381348,7.70150947570801,8.61229228973389,0.0227058734744787,40.5826110839844,8.20345878601074,0.0344774015247822,0.203384175896645,0.0,20.0896911621094,36.3139381408691,-0.193389430642128,5.31668376922607,5.30291700363159,0.716696679592133,5.70128536224365,0.965522587299347,31.9740753173828,13.6434192657471,2.44362950325012,-0.322603613138199
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%2C1-2H3,117.94,2.07621812820435,0.931100010871887,0.0,15.1030654907227,0.420629739761353,17.5016326904297,94.5800018310547,0.750617384910583,52.8948097229004,0.984640419483185,3.82730865478516,0.0211558435112238,31.3667907714844,2.55548405647278,0.0401611365377903,-0.0165358185768127,5.0,33.2241744995117,29.5425109863281,-0.00755815440788865,,1.68630254268646,0.516753137111664,1.02587997913361,0.9598388671875,,0.86694723367691,1.64127779006958,
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%2C1-3H3,203.05,6.59288120269775,-3.22429990768433,0.0,19.0305862426758,2.07464027404785,37.1004905700684,201.850006103516,4.47846221923828,114.534675598145,7.35136604309082,7.38569402694702,0.051381379365921,49.4029502868652,6.01271295547485,0.40342128276825,-0.00809720903635025,3.0,291.294799804688,42.6053047180176,-0.364670753479004,,4.43105220794678,0.497117877006531,2.89141702651978,0.59657871723175,,10.396110534668,4.28732824325562,