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

SMILES,khs.aasC,MDEC-23,ATSp1,TopoPSA,Kier2,VP-0,Kier3,C1SP2,ECCEN,ATSc1,C2SP2,khs.sCl,ATSm1,fragC,ATSc2,khs.sssN,ATSc3,ATSm2,ATSc4,ATSm4,khs.dsCH,ATSm5
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InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,0.0,0.0,458.41357421875,0.0,8.0,7.91370868682861,8.0,0.0,96.0,0.0292395427823067,0.0,0.0,52.2580909729004,553.010009765625,-0.011964843608439,0.0,-0.0024591232649982,13.6526756286621,-0.000189749858691357,11.6526756286621,0.0,10.6526756286621
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InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,2.0,6.4474196434021,500.467834472656,20.2299995422363,4.0,5.74817848205566,2.28571438789368,1.0,90.0,0.0568943209946156,6.0,,10.7744693756104,310.010009765625,-0.0203997883945704,,-4.73992258775979e-05,10.3320922851562,-0.0117712048813701,11.9962759017944,1.0,7.66418409347534
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InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,1.0,3.79983568191528,410.590240478516,29.4599990844727,4.76033067703247,5.65642690658569,3.11111116409302,0.0,107.0,0.245297655463219,6.0,,11.5489377975464,310.019989013672,-0.0937759652733803,,-0.108415715396404,10.9962759017944,0.0994012281298637,10.4386529922485,0.0,6.66418409347534
InChI%3D1S%2FC18H39O7P%2Fc1-4-7-10-20-13-16-23-26%2819%2C24-17-14-21-11-8-5-2%2925-18-15-22-12-9-6-3%2Fh4-18H2%2C1-3H3,0.0,0.0,924.474060058594,82.2600021362305,19.7530860900879,17.1354961395264,18.1728401184082,0.0,593.0,1.10208320617676,0.0,0.0,37.0716972351074,3446.080078125,-0.837706208229065,0.0,0.350542187690735,37.7298355102539,0.190811038017273,38.0450286865234,0.0,39.2871360778809
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InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,0.0,0.0,409.889038085938,3.24000000953674,4.83950614929199,7.04849243164062,2.88000011444092,0.0,-1179869184.0,0.141942262649536,0.0,1.0,24.7854957580566,369.029998779297,-0.0716133192181587,1.0,-0.044579342007637,10.4502935409546,0.0684031695127487,7.44227266311646,0.0,7.90347480773926
InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,0.0,1.0,135.562606811523,46.25,2.25,3.30902099609375,4.0,0.0,19.0,0.11703085154295,0.0,0.0,6.13445711135864,149.020004272461,-0.0255871210247278,0.0,-0.0567383207380772,4.49827718734741,0.0238100159913301,2.719651222229,0.0,0.0
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,0.0,2.82842707633972,387.452789306641,0.0,3.9375,6.154700756073,7.19999980926514,0.0,56.0,0.00670999940484762,2.0,0.0,8.0,385.0,-0.00372301391325891,0.0,0.00121886190026999,7.0,0.000971426081378013,5.0,2.0,4.0
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,4.0,5.65685415267944,558.199890136719,40.4599990844727,2.93877553939819,6.31691455841064,1.75,0.0,80.0,0.181664764881134,6.0,,26.9744453430176,106.040000915527,-0.0240414384752512,0.0,-0.0577391237020493,14.5676584243774,-0.0239803940057755,30.6225395202637,0.0,16.4316291809082
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,2.0,5.67623996734619,519.255737304688,12.0299997329712,4.0,6.51650762557983,2.65088748931885,0.0,92.0,0.0506902299821377,5.0,,10.3599882125854,439.010009765625,-0.025633567944169,,-0.00412892922759056,10.3323707580566,0.0080105010420084,10.3323707580566,0.0,7.33237028121948
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,0.0,5.08435297012329,746.705932617188,52.5999984741211,13.4320983886719,11.7040605545044,13.2871971130371,2.0,388.0,0.53695148229599,0.0,0.0,21.0978755950928,1543.0400390625,-0.333634793758392,0.0,0.117190361022949,18.9925518035889,-0.0435490682721138,18.9925518035889,0.0,17.9925518035889
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,0.0,0.0,88.4239807128906,47.5800018310547,4.0,2.60153388977051,4.0,0.0,24.0,0.231628805398941,0.0,0.0,5.71997594833374,16.0200004577637,-0.0080125154927373,0.0,-0.100561283528805,4.33237028121948,-0.0751581862568855,2.33237051963806,0.0,1.35998809337616
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,0.0,13.6409406661987,735.814514160156,17.0699996948242,2.02500009536743,6.75318336486816,0.816326558589935,0.0,101.0,0.117957569658756,1.0,0.0,11.7744693756104,619.010009765625,-0.025341572239995,0.0,-0.0262378212064505,13.3320922851562,-0.00696497270837426,17.3283672332764,0.0,5.66418409347534
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,2.0,5.11154460906982,441.793731689453,34.1399993896484,3.40828394889832,5.70700454711914,2.28571438789368,0.0,80.0,0.0840796306729317,6.0,,19.6216793060303,106.040000915527,-0.00257960730232298,,-0.00837613362818956,13.2248544692993,-0.0256409123539925,16.5642127990723,0.0,12.8885631561279
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,3.0,5.85380077362061,527.329528808594,60.1599998474121,3.59999990463257,6.20700454711914,2.21453285217285,0.0,99.0,0.103906683623791,6.0,,20.98166847229,146.050003051758,-0.00255766417831182,,-0.0188367776572704,14.3910398483276,-0.0094991372898221,22.3388557434082,0.0,14.0547485351562
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InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,3.0,7.48569059371948,493.759979248047,37.2999992370605,3.40828394889832,5.79875659942627,1.99111115932465,1.0,80.0,0.22220940887928,5.0,,19.2616920471191,135.029998779297,-0.068333700299263,,0.0103888707235456,12.6159210205078,-0.0687914490699768,17.5639343261719,1.0,12.674220085144
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,0.0,0.0,497.798522949219,26.0200004577637,10.0,7.94131135940552,10.0,0.0,150.0,0.0296331718564034,0.0,0.0,11.3599882125854,979.010009765625,-0.0120891109108925,0.0,-0.00252518872730434,10.1661853790283,-0.000196016044355929,8.16618537902832,0.0,7.16618537902832
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,0.0,2.64805960655212,348.017974853516,20.2299995422363,6.125,5.9303412437439,5.87755107879639,0.0,85.0,0.094791166484356,0.0,0.0,9.77446937561035,412.010009765625,-0.0441078767180443,0.0,-0.00416907155886292,8.33209228515625,0.000961046782322228,7.66418409347534,0.0,5.33209180831909
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,0.0,0.0,672.7998046875,26.0200004577637,13.0,10.0626316070557,13.0909090042114,0.0,254.0,0.0296331718564034,0.0,0.0,14.3599882125854,1582.01000976562,-0.0120891109108925,0.0,-0.00252518872730434,13.1661853790283,-0.000196016044355929,11.1661853790283,0.0,10.1661853790283
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,3.0,10.1704950332642,776.751037597656,43.3699989318848,6.07438039779663,8.36811065673828,3.76923084259033,0.0,259.0,0.17431016266346,12.0,,18.6833953857422,436.040008544922,-0.0481340959668159,0.0,-0.0235756859183311,18.9373016357422,-0.00190581427887082,22.989107131958,0.0,17.1587371826172
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InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,0.0,0.0,156.73908996582,26.0200004577637,4.0,3.69867062568665,4.0,0.0,24.0,0.0296331718564034,0.0,0.0,5.35998821258545,205.009994506836,-0.0120891099795699,0.0,-0.0025251773186028,4.16618537902832,-0.000195963642909192,2.16618514060974,0.0,1.16618525981903
InChI%3D1S%2FC6H4Br2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,2.0,4.29827976226807,617.538330078125,0.0,2.51999998092651,7.23732328414917,1.48760330677032,0.0,54.0,0.0329069122672081,6.0,,94.5161819458008,88.0199966430664,-0.00684474408626556,,-0.0162376016378403,19.3053512573242,0.00684474408626556,73.8687896728516,0.0,13.3053512573242
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InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,0.0,2.30940103530884,346.684783935547,21.2600002288818,2.51999998092651,5.47716236114502,1.79999995231628,0.0,54.0,0.237268537282944,0.0,0.0,9.13445663452148,385.019989013672,-0.104425899684429,0.0,-0.124974563717842,8.99655437469482,0.101698681712151,7.88583660125732,0.0,3.0
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InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,3.0,7.06555128097534,477.889282226562,46.5299987792969,4.13265323638916,6.07311105728149,2.21453285217285,1.0,101.0,0.351640582084656,5.0,,13.3234071731567,251.029998779297,-0.154692515730858,,-0.0545608550310135,12.3283681869507,0.0967643857002258,16.7670211791992,1.0,10.9925518035889
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InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,0.0,1.34123075008392,359.117279052734,26.2999992370605,7.11111116409302,6.8520302772522,9.14285755157471,1.0,111.0,0.270854264497757,0.0,0.0,11.5489377975464,535.02001953125,-0.165358111262321,0.0,0.0505840219557285,9.99627590179443,-0.0157026406377554,7.66418409347534,0.0,6.66418409347534
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InChI%3D1S%2FC16H22O4%2Fc1-3-5-11-19-15%2817%2913-7-9-14%2810-8-13%2916%2818%2920-12-6-4-2%2Fh7-10H%2C3-6%2C11-12H2%2C1-2H3,2.0,11.8791465759277,971.58056640625,52.5999984741211,10.6875,12.1850347518921,7.02551031112671,2.0,430.0,0.543782472610474,4.0,,23.0978755950928,1384.0400390625,-0.37078720331192,0.0,0.163005366921425,21.9925518035889,-0.0435579419136047,28.9851036071777,0.0,25.9851036071777
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InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,3.0,6.4474196434021,551.184143066406,23.7900009155273,3.40828394889832,6.31315803527832,1.75,0.0,74.0,0.125796630978584,4.0,,18.0727424621582,166.020004272461,-0.0284726526588202,,-0.0203841160982847,12.1179227828979,-0.0315805450081825,19.1875820159912,0.0,14.8443031311035
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,0.0,1.0,250.480194091797,0.0,2.25,4.47903060913086,4.0,2.0,19.0,0.0976628810167313,0.0,3.0,28.1382598876953,5.03000020980835,-0.0319355763494968,0.0,-0.0436616763472557,9.85521221160889,0.0267658121883869,17.4255065917969,1.0,0.0
InChI%3D1S%2FC11H16N2O2%2Fc1-8-7-9%2815-11%2814%2912-2%295-6-10%288%2913%283%294%2Fh5-7H%2C1-4H3%2C%28H%2C12%2C14%29,3.0,6.4474196434021,802.583129882812,45.060001373291,5.91499996185303,9.4819402694702,3.81096410751343,0.0,201.0,0.361402928829193,5.0,,17.268913269043,751.039978027344,-0.313795208930969,,0.216979131102562,16.8272018432617,-0.09962410479784,22.3252010345459,0.0,18.8269233703613
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%2C1-2H3,4.0,3.48040437698364,1099.60949707031,82.4800033569336,6.96320009231567,13.6315879821777,4.56599283218384,2.0,247.0,0.571382164955139,3.0,3.0,55.5998229980469,535.090026855469,-0.443670034408569,0.0,0.329808801412582,38.3745613098145,-0.25175353884697,63.9124336242676,0.0,60.8240852355957
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,2.0,8.42163562774658,552.240356445312,43.0900001525879,4.13265323638916,6.50210618972778,2.5,0.0,113.0,0.137390077114105,6.0,,12.1344566345215,374.019989013672,-0.0364430397748947,,-0.0264582820236683,11.4982776641846,0.00258159916847944,14.3286466598511,0.0,8.8303689956665
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InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,0.0,0.0,698.294372558594,50.5999984741211,9.0,8.69213008880615,9.14285755157471,0.0,122.0,0.0553007423877716,0.0,0.0,22.2555065155029,639.02001953125,-0.0291747413575649,0.0,-0.0144477123394608,15.6791410446167,0.0287320986390114,16.4673233032227,0.0,9.33957004547119
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,0.0,0.0,211.321029663086,12.8900003433228,2.22222232818604,3.33396482467651,1.33333337306976,2.0,36.0,0.0791397169232368,3.0,0.0,6.35998821258545,91.0100021362305,-0.0437007546424866,0.0,0.000813454913441092,6.33237028121948,0.00331744039431214,3.16618514060974,0.0,0.0
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,0.0,0.0,210.80305480957,26.0200004577637,5.0,4.40577745437622,5.33333349227905,0.0,38.0,0.0296331718564034,0.0,0.0,6.35998821258545,294.010009765625,-0.0120891109108925,0.0,-0.00252518872730434,5.16618537902832,-0.000196016000700183,3.16618514060974,0.0,2.16618514060974
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InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,2.0,7.00378656387329,485.912841796875,20.2299995422363,4.0,6.17082834243774,2.65088748931885,0.0,102.0,0.0561559088528156,5.0,,10.7744693756104,394.010009765625,-0.0182655863463879,,-0.011628333479166,10.3320922851562,-0.000778950634412467,10.6641836166382,0.0,6.33209180831909
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,5.0,5.08567523956299,827.103698730469,80.6699981689453,5.36507940292358,9.14608192443848,2.57142853736877,1.0,147.0,0.44661208987236,5.0,,62.4904251098633,231.070007324219,-0.121785074472427,,-0.0694768130779266,23.2541599273682,0.0156904235482216,49.3147354125977,1.0,50.1406707763672
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,4.0,6.60385465621948,628.995300292969,44.0200004577637,3.59999990463257,6.81691455841064,1.9753086566925,0.0,99.0,0.219699308276176,5.0,,27.559965133667,86.0400009155273,-0.0362809859216213,,-0.0604977905750275,15.4017524719238,0.0258598495274782,29.6674747467041,0.0,25.1841659545898
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%29,3.0,7.57937431335449,780.319885253906,32.5900001525879,5.02422142028809,8.60137176513672,3.32409977912903,1.0,155.0,0.186987280845642,6.0,,29.559965133667,328.040008544922,-0.0831747055053711,0.0,-0.00109663745388389,17.5679378509521,-0.022501839324832,32.6824417114258,0.0,18.1761169433594
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,0.0,0.0,301.117340087891,20.2299995422363,7.0,5.68985414505005,7.19999980926514,0.0,74.0,0.0834003686904907,0.0,0.0,8.77446937561035,473.010009765625,-0.0336307436227798,0.0,-0.00744553282856941,7.33209180831909,-0.000603174732532352,5.33209180831909,0.0,4.33209180831909
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,2.0,10.5838384628296,786.099060058594,34.1399993896484,3.63000011444092,7.20324802398682,1.64609050750732,0.0,126.0,0.247973918914795,7.0,,14.5489377975464,328.019989013672,-0.0791632160544395,0.0,-0.00159189652185887,14.6641836166382,-0.00467070564627647,23.3246440887451,1.0,17.3246440887451
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,2.0,5.11154460906982,457.002960205078,0.0,2.51999998092651,5.57718801498413,1.79999995231628,0.0,54.0,0.0518310517072678,6.0,,23.4255065917969,88.0199966430664,-0.0133705800399184,,-0.00369076454080641,11.9034748077393,-0.0207556448876858,14.8069496154785,0.0,14.6162281036377
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,0.0,0.0,556.088806152344,26.0200004577637,11.0,8.64841842651367,11.1111106872559,0.0,182.0,0.0296331718564034,0.0,0.0,12.3599882125854,1164.01000976562,-0.0120891109108925,0.0,-0.00252518872730434,11.1661853790283,-0.000196016044355929,9.16618537902832,0.0,8.16618537902832
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,3.0,6.4474196434021,470.634307861328,17.0699996948242,3.40828394889832,5.72950744628906,1.75,1.0,74.0,0.23455548286438,5.0,,19.9892673492432,106.029998779297,-0.0614552386105061,,0.0141267096623778,12.8656148910522,-0.169323801994324,21.2647514343262,1.0,18.9057903289795
InChI%3D1S%2FC11H18N2O3.Na%2Fc1-4-6-7%283%2911%285-2%298%2814%2912-10%2816%2913-9%2811%2915%3B%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29%3B%2Fq%3B%2B1%2Fp-1,0.0,4.22385740280151,959.0341796875,85.0800018310547,6.80529308319092,9.44855976104736,3.0625,2.0,1935228928.0,0.482461780309677,0.0,0.0,22.7071685791016,817.059997558594,-0.325257003307343,0.0,0.316541910171509,17.6610164642334,-0.429565012454987,33.3180313110352,0.0,33.7520942687988
InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,2.0,8.07939052581787,675.89208984375,9.22999954223633,5.02422142028809,7.18175077438354,3.0,0.0,174.0,0.116519190371037,12.0,,13.7744693756104,420.010009765625,-0.0512294694781303,0.0,-0.018239164724946,14.6641836166382,0.00758837070316076,15.3283681869507,0.0,10.6641836166382
InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,2.0,6.27247476577759,687.497192382812,35.25,7.3125,8.83053398132324,5.48096895217896,0.0,233.0,0.157955780625343,6.0,,15.1344566345215,907.02001953125,-0.0744699761271477,,-0.00885760132223368,14.8303689956665,0.00143634167034179,15.3286466598511,0.0,10.8303689956665
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,5.0,3.04182171821594,811.440490722656,20.2299995422363,3.1640625,8.06013774871826,1.60000002384186,0.0,89.0,0.187801614403725,6.0,,42.6254844665527,59.0499992370605,-0.0110658500343561,0.0,-0.0858092233538628,19.1390419006348,-0.0311210956424475,54.5675621032715,0.0,43.2092895507812
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,0.0,3.0,339.465759277344,52.5999984741211,6.69421482086182,6.75431346893311,6.40000009536743,2.0,118.0,0.566212594509125,0.0,0.0,14.0978765487671,374.040008544922,-0.290453940629959,0.0,0.0839902088046074,11.9925518035889,-0.320293962955475,11.9925518035889,0.0,13.7620601654053
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,4.0,4.52174520492554,521.010314941406,56.9099998474121,3.59999990463257,6.41899108886719,1.9753086566925,1.0,91.0,0.240013897418976,2.0,0.0,12.4944448471069,251.029998779297,-0.0934025794267654,0.0,-0.00152873003389686,11.8306474685669,-0.0877346470952034,16.6610164642334,0.0,13.4082860946655
InChI%3D1S%2FC11H18N2O3%2Fc1-4-11%286-5-7%282%293%298%2814%2912-10%2816%2913-9%2811%2915%2Fh7H%2C4-6H2%2C1-3H3%2C%28H2%2C12%2C13%2C14%2C15%2C16%29,0.0,4.6288104057312,929.873413085938,82.25,5.55765581130981,9.89577293395996,3.02972650527954,2.0,186.0,0.408514052629471,0.0,0.0,19.0433826446533,916.049987792969,-0.299252420663834,0.0,0.287437975406647,17.6610164642334,-0.339144915342331,30.3180313110352,0.0,27.7555408477783
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InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,3.0,8.5840425491333,769.15966796875,40.5400009155273,5.77777767181396,8.52628993988037,2.99432897567749,1.0,164.0,0.274909675121307,5.0,,15.9089260101318,659.030029296875,-0.105018384754658,,-0.00693767517805099,15.1627397537231,-0.100969031453133,21.9928302764893,1.0,18.4903964996338
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