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

SMILES,Kier2,Kier3,khs.dsCH,khs.dssC,ATSp1,ATSp2,C1SP3,ECCEN,ATSm1,MDEC-23,ATSc1,TopoPSA,ATSp5,khs.sssN,ATSc2,ATSm2,khs.sCl,C2SP2,ATSc3,ATSm4,ATSc4,VP-0,fragC,VP-1,ATSm5
InChI%3D1S%2FC12H19N%2Fc1-8%282%2910-6-5-7-11%289%283%294%2912%2810%2913%2Fh5-9H%2C13H2%2C1-4H3,4.48148155212402,2.47933888435364,0.0,0.0,847.81689453125,948.015991210938,4.0,119.0,13.3599882125854,6.5518536567688,0.015455124899745,26.0200004577637,890.813903808594,0.0,-0.00742755923420191,13.1661853790283,,4.0,0.00429212581366301,19.6647415161133,-0.00341051910072565,8.96410179138184,868.010009765625,4.91944360733032,16.8309268951416
InChI%3D1S%2FC10H8%2Fc1-2-6-10-8-4-3-7-9%2810%295-1%2Fh1-8H,2.93877553939819,1.38271605968475,0.0,0.0,575.871765136719,650.17529296875,0.0,90.0,10.0,8.59655952453613,0.0,0.0,303.666290283203,0.0,0.0,11.0,0.0,8.0,0.0,12.0,0.0,5.61880207061768,271.0,3.40470051765442,6.0
InChI%3D1S%2FC14H9Cl5O%2Fc15-11-5-1-9%282-6-11%2913%2820%2C14%2817%2C18%2919%2910-3-7-12%2816%298-4-10%2Fh1-8%2C20H,6.01171875,3.27662110328674,0.0,0.0,1788.92126464844,2118.89111328125,1.0,301.0,59.3382377624512,12.3619976043701,0.276212781667709,20.2299995422363,2800.99780273438,0.0,-0.0928479954600334,31.0907783508301,,10.0,-0.105688974261284,64.6417007446289,0.0800458118319511,13.7354831695557,520.059997558594,7.45107460021973,60.6526908874512
InChI%3D1S%2FC8H17Br%2Fc1-2-3-4-5-6-7-8-9%2Fh2-8H2%2C1H3,8.0,8.0,0.0,0.0,458.41357421875,421.990631103516,2.0,96.0,52.2580909729004,0.0,0.0292395427823067,0.0,252.537536621094,0.0,-0.011964843608439,13.6526756286621,0.0,0.0,-0.0024591232649982,11.6526756286621,-0.000189749858691357,7.91370868682861,553.010009765625,5.09583711624146,10.6526756286621
InChI%3D1S%2FC7H5NO4%2Fc9-4-5-3-6%2810%291-2-7%285%298%2811%2912%2Fh1-4%2C10H,4.296875,2.49307489395142,1.0,0.0,481.136322021484,542.975708007812,0.0,108.0,15.4578638076782,7.48569059371948,0.254011958837509,71.4400024414062,384.719879150391,,-0.0572173036634922,13.9373016357422,,5.0,0.0199058409780264,19.1552925109863,-0.0163180157542229,5.92857313156128,157.050003051758,3.07477331161499,17.0405712127686
InChI%3D1S%2FC12H12N2O3%2Fc1-2-12%288-6-4-3-5-7-8%299%2815%2913-11%2817%2914-10%2812%2916%2Fh3-7H%2C2H2%2C1H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29,5.32544374465942,2.29072308540344,0.0,3.0,1080.85302734375,1282.33203125,1.0,210.0,20.0433826446533,7.5181999206543,0.415953427553177,82.25,1560.09875488281,,-0.294875830411911,19.6610164642334,,5.0,0.26962611079216,35.3180313110352,-0.326041221618652,9.29096126556396,628.049987792969,5.26710891723633,35.7520942687988
InChI%3D1S%2FC9H10O%2Fc1-2-5-8-6-3-4-7-9%288%2910%2Fh2-4%2C6-7%2C10H%2C1%2C5H2,4.0,2.28571438789368,1.0,0.0,500.467834472656,534.588684082031,0.0,90.0,10.7744693756104,6.4474196434021,0.0568943209946156,20.2299995422363,300.1474609375,,-0.0203997883945704,10.3320922851562,,6.0,-4.73992258775979e-05,11.9962759017944,-0.0117712048813701,5.74817848205566,310.010009765625,3.22100710868835,7.66418409347534
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9-5-7%286-10%293-4-8%289%2911%2Fh3-6%2C11H%2C2H2%2C1H3,4.88888883590698,2.77777767181396,1.0,0.0,538.579895019531,590.96435546875,2.0,126.0,14.3234071731567,7.9441785812378,0.343913793563843,46.5299987792969,434.857788085938,,-0.139459997415543,13.3283681869507,,5.0,-0.0706979557871819,17.7670211791992,0.0953141078352928,6.78021812438965,352.029998779297,3.68592405319214,12.9925518035889
InChI%3D1S%2FC6H12O%2Fc7-6-4-2-1-3-5-6%2Fh6-7H%2C1-5H2,2.34375,1.5,0.0,0.0,296.036651611328,306.966735839844,0.0,45.0,7.77446889877319,3.04182171821594,0.0754449218511581,20.2299995422363,30.8566970825195,0.0,-0.023737970739603,7.33209180831909,0.0,0.0,-0.0129378978163004,5.66418409347534,-0.00100534723605961,4.56009769439697,319.010009765625,3.0746955871582,1.33209192752838
InChI%3D1S%2FC7H5ClO%2Fc8-7-3-1-6%285-9%292-4-7%2Fh1-5H,3.23966932296753,2.0,1.0,0.0,442.905914306641,476.026092529297,0.0,77.0,17.4872226715088,6.59753942489624,0.162755757570267,17.0699996948242,154.834548950195,,-0.0641821697354317,11.2838296890259,,5.0,-0.011807625181973,13.5676584243774,0.00860602036118507,5.42889308929443,124.019996643066,2.91269135475159,6.61592149734497
InChI%3D1S%2FC12H10S2%2Fc1-3-7-11%288-4-1%2913-14-12-9-5-2-6-10-12%2Fh1-10H,5.77777767181396,3.59183669090271,0.0,0.0,1181.72241210938,1296.48864746094,0.0,212.0,26.2555065155029,7.16293048858643,0.00778403365984559,50.5999984741211,926.999145507812,0.0,-7.53078056732193e-05,24.4673233032227,,12.0,-0.0047908453270793,28.3582820892334,-0.000177898575202562,8.89349842071533,443.019989013672,6.00496053695679,20.0187110900879
InChI%3D1S%2FC6H7N%2Fc1-6-3-2-4-7-5-6%2Fh2-5H%2C1H3,2.34375,1.5,0.0,0.0,285.550262451172,294.057678222656,1.0,45.0,7.35998821258545,2.55577230453491,0.0790878608822823,12.8900003433228,34.0589179992676,0.0,-0.045289009809494,7.33237028121948,0.0,2.0,0.00784213375300169,5.33237028121948,-0.00532555440440774,4.25661468505859,154.009994506836,2.26041460037231,1.0
InChI%3D1S%2FC6H7ClN.HI%2Fc1-8-5-3-2-4-6%288%297%3B%2Fh2-5H%2C1H3%3B1H%2Fq%2B1%3B%2Fp-1,3.92000007629395,2.38016533851624,0.0,0.0,414.335418701172,405.963470458984,2.0,-1179869184.0,127.711402893066,2.14913988113403,0.130238905549049,0.0,74.2046737670898,0.0,-0.101551689207554,10.4502935409546,1.0,0.0,0.0528423488140106,14.0213975906372,-0.0143275251612067,8.10499858856201,184.029998779297,3.55177116394043,3.95173740386963
InChI%3D1S%2FC8H10O2%2Fc9-6-7-10-8-4-2-1-3-5-8%2Fh1-5%2C9H%2C6-7H2,4.76033067703247,3.11111116409302,0.0,0.0,410.590240478516,430.084625244141,2.0,107.0,11.5489377975464,3.79983568191528,0.245297655463219,29.4599990844727,228.256210327148,,-0.0937759652733803,10.9962759017944,,6.0,-0.108415715396404,10.4386529922485,0.0994012281298637,5.65642690658569,310.019989013672,3.2197105884552,6.66418409347534
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%2C1-3H3,19.7530860900879,18.1728401184082,0.0,0.0,924.474060058594,914.166259765625,12.0,593.0,37.0716972351074,0.0,1.10208320617676,82.2600021362305,933.927307128906,0.0,-0.837706208229065,37.7298355102539,0.0,0.0,0.350542187690735,38.0450286865234,0.190811038017273,17.1354961395264,3446.080078125,10.3153896331787,39.2871360778809
InChI%3D1S%2FC9H10O3%2Fc1-11-8-4-3-7%286-10%299%285-8%2912-2%2Fh3-6H%2C1-2H3,4.88888883590698,2.49307489395142,1.0,0.0,544.865600585938,602.513793945312,0.0,122.0,14.3234071731567,7.30836629867554,0.443446218967438,35.5299987792969,447.932495117188,,-0.215441599488258,13.6604595184326,,5.0,-0.00253133801743388,18.3246440887451,-0.116136096417904,7.03414583206177,352.029998779297,3.48715615272522,14.8773059844971
InChI%3D1S%2FC2Cl6%2Fc3-1%284%2C5%292%286%2C7%298,1.75,2.22222232818604,0.0,0.0,708.911071777344,771.783020019531,2.0,34.0,54.2765197753906,0.0,0.292480915784836,0.0,0.0,0.0,-0.109680347144604,18.7104244232178,6.0,0.0,-0.146240457892418,78.4147796630859,0.109680347144604,7.80336046218872,7.05999994277954,3.65168023109436,0.0
InChI%3D1S%2FC5H8F4O%2Fc1-4%282%2C10%295%288%2C9%293%286%297%2Fh3%2C10H%2C1-2H3,2.55999994277954,1.99111115932465,0.0,0.0,254.938232421875,276.4599609375,3.0,55.0,16.7826461791992,0.0,0.504469215869904,20.2299995422363,101.58854675293,0.0,-0.111231498420238,11.6592321395874,0.0,0.0,-0.275249153375626,27.04514503479,0.0797630771994591,5.53642177581787,199.050003051758,2.57668209075928,10.5413064956665
InChI%3D1S%2FC15H24O%2Fc1-10-8-11%2814%282%2C3%294%2913%2816%2912%289-10%2915%285%2C6%297%2Fh8-9%2C16H%2C1-7H3,4.34911251068115,3.25,0.0,0.0,1162.05151367188,1343.06982421875,7.0,154.0,16.7744693756104,5.11154460906982,0.0542099289596081,20.2299995422363,1646.66882324219,0.0,-0.022729180753231,16.3320922851562,,3.0,0.00218277052044868,26.3283672332764,-0.00586500903591514,11.6019144058228,1360.01000976562,5.8783073425293,27.3246440887451
InChI%3D1S%2FC6H6O2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C7-8H,2.51999998092651,1.48760330677032,0.0,0.0,310.432037353516,331.359985351562,0.0,54.0,9.54893779754639,4.29827976226807,0.121545106172562,40.4599990844727,60.4979057312012,,-0.0249763056635857,8.66418361663818,,6.0,-0.0598856881260872,10.1028366088867,0.0249763056635857,4.20382833480835,140.020004272461,2.27456378936768,2.66418385505676
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3H%2C%28H2%2C10%2C11%29,3.59999990463257,1.9753086566925,0.0,1.0,686.434875488281,769.510070800781,0.0,83.0,27.559965133667,5.3686580657959,0.155389010906219,44.0800018310547,525.154418945312,0.0,-0.0541837848722935,15.4017524719238,,5.0,0.0290083233267069,27.7069778442383,-0.127295270562172,6.94705104827881,146.039993286133,3.60151720046997,35.3612976074219
InChI%3D1S%2FC19H12O6%2Fc20-16-10-5-1-3-7-14%2810%2924-18%2822%2912%2816%299-13-17%2821%2911-6-2-4-8-15%2811%2925-19%2813%2923%2Fh1-8%2C20-21H%2C9H2,7.55264711380005,3.45303201675415,0.0,2.0,1623.82202148438,1957.96643066406,0.0,512.0,29.6468143463135,21.7918262481689,0.666153132915497,93.0599975585938,2482.31469726562,0.0,-0.294239223003387,30.6567363739014,0.0,10.0,0.161400079727173,53.306022644043,-0.280518293380737,13.16273021698,1336.06005859375,8.03370666503906,48.4113464355469
InChI%3D1S%2FC2H2ClN%2Fc3-1-2-4%2Fh1H2,4.83555555343628,3.32179927825928,0.0,1.0,1129.82739257812,1334.72595214844,2.0,292.0,35.7489128112793,8.66465663909912,0.428459763526917,46.5299987792969,1248.18127441406,0.0,-0.172083809971809,24.2318420410156,2.0,5.0,-0.156778424978256,31.4449653625488,0.15294186770916,11.6253547668457,783.049987792969,6.3803915977478,28.8032245635986
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InChI%3D1S%2FC12H10O%2Fc13-12-9-5-4-8-11%2812%2910-6-2-1-3-7-10%2Fh1-9%2C13H,4.48148155212402,2.26843094825745,0.0,0.0,761.106994628906,861.534057617188,0.0,151.0,13.7744693756104,11.3998241424561,0.0548681356012821,20.2299995422363,706.953125,,-0.0177934914827347,14.3320922851562,,10.0,-0.00858548190444708,17.9962768554688,-0.00100874260533601,7.14336585998535,420.010009765625,4.21164083480835,13.9962759017944
InChI%3D1S%2FC13H29NO4%2Fc1-6-15-12%2816-7-2%2910-14%285%2911-13%2817-8-3%2918-9-4%2Fh12-13H%2C6-11H2%2C1-5H3,12.055401802063,9.60000038146973,0.0,0.0,808.315673828125,833.894470214844,12.0,263.0,21.4578647613525,4.36449432373047,0.763079643249512,40.1599998474121,1034.62365722656,1.0,-0.528468549251556,20.1552925109863,0.0,0.0,0.049226138740778,23.5422325134277,0.381618171930313,12.4775476455688,1810.05004882812,6.82210254669189,27.649845123291
InChI%3D1S%2FC10H12O%2Fc1-8%282%2910-5-3-9%287-11%294-6-10%2Fh3-8H%2C1-2H3,4.13265323638916,2.5,1.0,0.0,576.357177734375,627.252624511719,2.0,113.0,11.7744693756104,8.04132747650146,0.13846130669117,17.0699996948242,365.826873779297,0.0,-0.0564054474234581,11.3320922851562,,4.0,-0.0115168718621135,13.6641836166382,-0.00465531554073095,6.87234973907471,419.010009765625,3.78912019729614,8.66418361663818
InChI%3D1S%2FC7H14O%2Fc1-4-6%282%297%283%295-8%2Fh5-7H%2C4H2%2C1-3H3,3.9375,2.8125,1.0,0.0,337.836486816406,335.172180175781,3.0,52.0,8.77446937561035,2.82842707633972,0.130903840065002,17.0699996948242,115.820037841797,0.0,-0.0452871806919575,7.33209180831909,0.0,0.0,-0.0154798505827785,8.66418361663818,-0.00441589532420039,5.84740591049194,385.010009765625,3.17242455482483,4.66418409347534
InChI%3D1S%2FC16H25NO2%2Fc1-3-4-5-6-7-10-13-19-16-12-9-8-11-15%2816%2917-14%282%2918%2Fh8-9%2C11-12H%2C3-7%2C10%2C13H2%2C1-2H3%2C%28H%2C17%2C18%29,10.7479343414307,8.0,0.0,1.0,984.041931152344,1040.23107910156,3.0,386.0,20.9089260101318,7.8262038230896,0.278708189725876,41.8199996948242,1035.12072753906,,-0.146171599626541,20.3286457061768,,6.0,-0.0354526564478874,23.214204788208,0.0979612991213799,12.0618238449097,1594.03002929688,7.1980767250061,21.9928302764893
InChI%3D1S%2FC4H9Br%2Fc1-2-3-4-5%2Fh2-4H2%2C1H3,4.0,4.0,0.0,0.0,225.033569335938,189.21467590332,2.0,24.0,48.2580909729004,0.0,0.0292395427823067,0.0,32.4839515686035,0.0,-0.0119648426771164,9.6526756286621,0.0,0.0,-0.00245911232195795,7.65267562866211,-0.000189699014299549,5.08528137207031,149.009994506836,3.09583687782288,6.65267562866211
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InChI%3D1S%2FC3H7Br%2Fc1-2-3-4%2Fh2-3H2%2C1H3,3.0,4.0,0.0,0.0,167.500930786133,132.469711303711,2.0,14.0,47.2580909729004,0.0,0.0292397048324347,0.0,0.0,0.0,-0.0119639169424772,8.65267562866211,0.0,0.0,-0.00245509226806462,6.65267562866211,-0.00020084239076823,4.37817478179932,88.0100021362305,2.59583687782288,0.0
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InChI%3D1S%2FC3H5N%2Fc1-2-3-4%2Fh2H2%2C1H3,3.0,4.0,0.0,0.0,77.4922561645508,60.7300796508789,1.0,14.0,4.35998821258545,0.0,0.0985156670212746,23.7900009155273,0.0,0.0,-0.0160895828157663,3.16618514060974,0.0,0.0,-0.0282708369195461,1.16618525981903,-0.00489741191267967,2.65432047843933,52.0099983215332,1.28426694869995,0.0
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InChI%3D1S%2FC10H19O6PS2%2Fc1-5-15-9%2811%297-8%2810%2812%2916-6-2%2919-17%2818%2C13-3%2914-4%2Fh8H%2C5-7H2%2C1-4H3,9.83364868164062,7.37279987335205,0.0,2.0,1081.07934570312,1187.5966796875,4.0,251.0,41.552734375,3.79021191596985,0.866661727428436,138.259994506836,1433.15270996094,0.0,-0.566419005393982,38.9669189453125,0.0,0.0,0.359758257865906,46.610107421875,-0.214574784040451,13.9392910003662,1027.08996582031,9.76392078399658,44.8924179077148
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InChI%3D1S%2FC8H12N2%2Fc9-7-5-3-1-2-4-6-8-10%2Fh1-6H2,9.0,9.14285755157471,0.0,0.0,358.535797119141,341.387145996094,0.0,122.0,10.7199764251709,0.0,0.196927860379219,47.5800018310547,212.838973999023,0.0,-0.032428715378046,9.33237075805664,0.0,0.0,-0.0564901493489742,7.33237028121948,-0.00824443250894547,6.1370677947998,351.019989013672,3.65432047843933,6.33237028121948
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InChI%3D1S%2FC8H18S2%2Fc1-7%282%2C3%299-10-8%284%2C5%296%2Fh1-6H3,2.93877553939819,9.14285755157471,0.0,0.0,909.141418457031,954.89501953125,6.0,74.0,22.2555065155029,0.0,0.0196872893720865,50.5999984741211,544.869812011719,0.0,0.00226076738908887,18.4673233032227,0.0,0.0,-0.0132690677419305,17.0187110900879,-0.00348744099028409,9.11999607086182,639.02001953125,5.18359327316284,6.0
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InChI%3D1S%2FC14H26O4%2Fc1-3-5-11-17-13%2815%299-7-8-10-14%2816%2918-12-6-4-2%2Fh3-12H2%2C1-2H3,13.4320983886719,13.2871971130371,0.0,2.0,734.391906738281,728.161254882812,4.0,380.0,21.0978755950928,5.6851863861084,0.536570012569427,52.5999984741211,661.895568847656,0.0,-0.333994030952454,18.9925518035889,0.0,0.0,0.121945731341839,19.6567363739014,-0.032109722495079,11.7040605545044,1543.0400390625,7.01516723632812,18.6567363739014
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InChI%3D1S%2FC7H15Br%2Fc1-2-3-4-5-6-7-8%2Fh2-7H2%2C1H3,7.0,7.19999980926514,0.0,0.0,399.975402832031,363.579956054688,2.0,74.0,51.2580909729004,0.0,0.0292395427823067,0.0,194.621551513672,0.0,-0.011964843608439,12.6526756286621,0.0,0.0,-0.0024591232649982,10.6526756286621,-0.000189749858691357,7.20660161972046,428.010009765625,4.59583711624146,9.6526756286621
InChI%3D1S%2FC15H24O%2Fc1-2-3-4-5-6-7-8-9-14-10-12-15%2816%2913-11-14%2Fh10-13%2C16H%2C2-9H2%2C1H3,9.0740737915039,7.05817174911499,0.0,0.0,844.865783691406,878.37109375,1.0,317.0,16.7744693756104,7.14251279830933,0.0561558976769447,20.2299995422363,662.081115722656,0.0,-0.0182656440883875,16.3320922851562,,5.0,-0.0116285877302289,16.6641845703125,-0.000778372399508953,10.4134693145752,1360.01000976562,6.6056342124939,12.3320922851562
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-4-2-3-5-8%287%2911%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.13265323638916,2.84444451332092,0.0,1.0,499.414001464844,540.00927734375,1.0,101.0,12.9089260101318,5.02304172515869,0.193338453769684,52.8199996948242,362.627777099609,,-0.0884026512503624,11.9965543746948,,6.0,-0.0306450296193361,13.8821125030518,0.0540235042572021,6.15104198455811,290.029998779297,3.22177743911743,10.494553565979
InChI%3D1S%2FC5H10O%2Fc1-5%282%293-4-6%2Fh4-5H%2C3H2%2C1-2H3,3.20000004768372,5.33333349227905,1.0,0.0,191.229797363281,175.201019287109,2.0,31.0,6.77446889877319,1.41421353816986,0.132057368755341,17.0699996948242,38.0709648132324,0.0,-0.0442985966801643,5.33209180831909,0.0,0.0,-0.0193438325077295,3.33209204673767,-0.00210653175599873,4.27005577087402,195.009994506836,2.20689940452576,2.66418385505676
InChI%3D1S%2FC17H19NO3%2Fc19-17%2818-10-4-1-5-11-18%297-3-2-6-14-8-9-15-16%2812-14%2921-13-20-15%2Fh2-3%2C6-9%2C12H%2C1%2C4-5%2C10-11%2C13H2%2Fb6-2-%2C7-3-,8.0222225189209,4.48753452301025,4.0,1.0,1235.34497070312,1390.98779296875,2.0,479.0,23.6833953857422,13.060170173645,0.496383905410767,38.7700004577637,1232.630859375,1.0,-0.367459028959274,25.1590156555176,,9.0,0.152542471885681,29.6570148468018,-0.0262532401829958,11.9560508728027,1344.0400390625,7.36116933822632,23.1587371826172
InChI%3D1S%2FC9H10O4%2Fc1-12-6-3-8%2811%297%285-10%299%284-6%2913-2%2Fh3-5%2C11H%2C1-2H3,5.02422142028809,2.47933888435364,1.0,0.0,595.540466308594,670.293884277344,0.0,131.0,16.0978755950928,7.06555128097534,0.506510674953461,55.7599983215332,591.192504882812,,-0.212684229016304,14.9925518035889,,5.0,0.010284423828125,22.3209190368652,-0.296291530132294,7.4040093421936,373.040008544922,3.62742948532104,21.5328044891357
InChI%3D1S%2FC5H4N2O3%2Fc8-4-2-1-3-6-5%284%297%289%2910%2Fh1-3%2C8H,3.40828394889832,1.99111115932465,0.0,0.0,344.152435302734,378.235931396484,2.0,76.0,13.0433835983276,2.94168281555176,0.2427788823843,78.9400024414062,187.234619140625,0.0,-0.0477595590054989,11.9375801086426,0.0,0.0,-0.119515009224415,15.7086954116821,0.0470188111066818,4.89018821716309,106.050003051758,2.49950957298279,11.3755836486816
InChI%3D1S%2FC13H13NO%2Fc14-12-7-4-8-13%289-12%2915-10-11-5-2-1-3-6-11%2Fh1-9H%2C10%2C14H2,5.91499996185303,3.81096410751343,0.0,0.0,813.228393554688,893.828674316406,1.0,229.0,16.1344566345215,10.4424104690552,0.163337916135788,35.25,662.014221191406,,-0.084105484187603,16.8303699493408,,11.0,-0.00287097902037203,18.660737991333,-0.018313929438591,8.3888578414917,631.02001953125,4.86707878112793,13.7159271240234
InChI%3D1S%2FC12H27N%2Fc1-3-5-7-9-11-13-12-10-8-6-4-2%2Fh13H%2C3-12H2%2C1-2H3,12.0,12.0,0.0,0.0,607.655700683594,579.352478027344,4.0,216.0,13.3599882125854,0.0,0.0639917030930519,12.0299997329712,432.689544677734,0.0,-0.0352888740599155,12.3323707580566,0.0,0.0,-7.01408644090407e-05,10.3323707580566,0.00270004174672067,9.5710678100586,1365.01000976562,6.12132024765015,9.33237075805664
InChI%3D1S%2FC7H14N2O2S%2Fc1-7%282%2C12-4%295-9-11-6%2810%298-3%2Fh5H%2C1-4H3%2C%28H%2C8%2C10%29,5.61224508285522,6.25,1.0,1.0,637.70361328125,651.527893066406,2.0,135.0,20.3966674804688,0.333333343267441,0.290997445583344,79.4800033569336,389.864227294922,0.0,-0.213393092155457,16.0557765960693,0.0,0.0,0.0626395270228386,16.3555641174316,0.0446662381291389,8.55198383331299,493.049987792969,4.66511678695679,12.0512313842773
InChI%3D1S%2FC8H16O%2Fc1-3-4-5-6-7-8%282%299%2Fh3-7H2%2C1-2H3,6.125,8.0,0.0,1.0,354.655151367188,335.078582763672,2.0,87.0,9.77446937561035,1.91925978660583,0.121041655540466,17.0699996948242,193.842208862305,0.0,-0.0234891343861818,8.33209228515625,0.0,1.0,-0.0351925380527973,6.33209180831909,-0.00172985868994147,6.44378232955933,504.010009765625,3.76478433609009,5.33209180831909
InChI%3D1S%2FC4H8O%2Fc1-2-4-5-3-1%2Fh1-4H2,1.44000005722046,0.639999985694885,0.0,0.0,150.798736572266,150.494125366211,2.0,20.0,5.77446889877319,0.0,0.168022021651268,9.22999954223633,0.0,0.0,-0.0895852074027061,5.66418409347534,0.0,0.0,0.00557419145479798,0.0,0.0,3.23667550086975,149.009994506836,2.0773503780365,0.0
InChI%3D1S%2FC10H22S2%2Fc1-3-7-11-9-5-6-10-12-8-4-2%2Fh3-10H2%2C1-2H3,11.0,11.1111106872559,0.0,0.0,812.207763671875,775.087524414062,6.0,182.0,24.2555065155029,0.0,0.0531855337321758,50.5999984741211,555.460754394531,0.0,-0.029333308339119,17.6791400909424,0.0,0.0,0.00139558664523065,15.6791410446167,0.0023224176838994,10.1063442230225,957.02001953125,7.37831497192383,11.3395700454712
InChI%3D1S%2FC6H8N2%2Fc7-5-3-1-2-4-6-8%2Fh1-4H2,7.0,7.19999980926514,0.0,0.0,244.528839111328,227.976898193359,0.0,74.0,8.7199764251709,0.0,0.197031334042549,47.5800018310547,110.238548278809,0.0,-0.0318293534219265,7.33237028121948,0.0,0.0,-0.0521659031510353,5.33237028121948,0.00860859267413616,4.72285413742065,169.020004272461,2.65432047843933,4.33237028121948
InChI%3D1S%2FC3HBr3N2%2Fc4-1-2%285%298-3%286%297-1%2Fh%28H%2C7%2C8%29,2.08264470100403,1.25,0.0,0.0,740.877014160156,814.04443359375,2.0,51.0,138.494247436523,0.0,0.226065590977669,25.7800006866455,120.459175109863,0.0,-0.172798112034798,25.622766494751,0.0,0.0,0.0812896341085434,86.3852996826172,-0.0416566878557205,8.62393379211426,113.050003051758,4.88971424102783,88.5161819458008
InChI%3D1S%2FC12H10O3%2Fc13-9-1-5-11%286-2-9%2915-12-7-3-10%2814%294-8-12%2Fh1-8%2C13-14H,5.36507940292358,3.5,0.0,0.0,757.068176269531,845.770385742188,0.0,240.0,17.3234062194824,12.3619976043701,0.227745860815048,49.689998626709,640.563598632812,0.0,-0.081594318151474,17.3283672332764,,12.0,-0.0167389214038849,20.6567363739014,-0.0170879382640123,7.92147779464722,466.029998779297,4.49819612503052,13.3283681869507
InChI%3D1S%2FC7H6O2%2Fc8-5-6-3-1-2-4-7%286%299%2Fh1-5%2C9H,3.23966932296753,1.70414197444916,1.0,0.0,374.6103515625,405.678802490234,0.0,67.0,10.5489377975464,5.67623996734619,0.196223646402359,37.2999992370605,142.357681274414,,-0.0632289424538612,9.66418361663818,,5.0,-0.00166911992710084,11.6604595184326,-0.0791966766119003,4.74221324920654,153.020004272461,2.5753345489502,6.77074480056763
InChI%3D1S%2FC7H5BrO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,3.40828394889832,1.99111115932465,1.0,0.0,563.718017578125,617.113403320312,0.0,80.0,54.8070297241211,7.48569059371948,0.211717575788498,37.2999992370605,294.087585449219,,-0.0657668933272362,16.3168601989746,,5.0,0.00831478927284479,24.9658107757568,-0.0708924755454063,6.62882375717163,135.029998779297,3.46799850463867,20.0760955810547
InChI%3D1S%2FC9H16O%2Fc1-5-9%284%2C10%297-6-8%282%293%2Fh1%2C8%2C10H%2C6-7H2%2C2-4H3,4.0,5.53086423873901,0.0,0.0,459.172515869141,467.463012695312,3.0,83.0,10.7744693756104,1.5,0.0844341218471527,20.2299995422363,276.602081298828,0.0,-0.0301464945077896,9.33209228515625,0.0,0.0,-0.0126842586323619,9.66418361663818,0.000686282524839044,7.01612758636475,535.010009765625,3.67878413200378,6.33209180831909
InChI%3D1S%2FC7H8O%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5%2C8H%2C1H3,2.51999998092651,1.79999995231628,0.0,0.0,349.810272216797,369.928619384766,1.0,58.0,8.77446937561035,5.65685415267944,0.0563906729221344,20.2299995422363,75.1603927612305,,-0.0184875503182411,8.33209228515625,,5.0,-0.0115306871011853,7.66418409347534,-0.000449547660537064,4.75661468505859,200.009994506836,2.54497408866882,2.33209204673767
InChI%3D1S%2FC8H8O%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-6H%2C1H3,3.23966932296753,1.70414197444916,1.0,0.0,421.653839111328,454.935119628906,1.0,67.0,9.77446937561035,5.67623996734619,0.138233870267868,17.0699996948242,161.649627685547,,-0.0584898926317692,9.33209228515625,,4.0,-0.0137306666001678,10.6641836166382,0.0108015416190028,5.29499959945679,217.009994506836,2.85172772407532,5.99627590179443
InChI%3D1S%2FC8H7ClO2%2Fc1-11-8%2810%296-2-4-7%289%295-3-6%2Fh2-5H%2C1H3,4.13265323638916,2.5,0.0,1.0,539.812255859375,587.377868652344,0.0,113.0,20.2616920471191,7.06555128097534,0.305643141269684,26.2999992370605,337.951782226562,,-0.206847339868546,13.9480133056641,,5.0,0.0992873162031174,18.5639343261719,-0.0288956817239523,6.75979089736938,214.029998779297,3.45481038093567,11.2801055908203
InChI%3D1S%2FC9H14O3%2Fc1-7%282%299%2810%2912-6-8-4-3-5-11-8%2Fh8H%2C1%2C3-6H2%2C2H3,4.88888883590698,3.515625,0.0,2.0,506.88427734375,537.266418457031,3.0,136.0,14.3234071731567,4.06965494155884,0.445106387138367,35.5299987792969,347.950439453125,0.0,-0.265867084264755,13.6604595184326,0.0,0.0,0.0227506589144468,13.7670211791992,0.107959978282452,7.33762884140015,544.030029296875,4.14135074615479,9.32836818695068
InChI%3D1S%2FC7H4F3NO3%2Fc8-7%289%2C10%295-3-4%2812%291-2-6%285%2911%2813%2914%2Fh1-3%2C12H,4.24489784240723,2.99432897567749,0.0,0.0,487.724243164062,563.487915039062,1.0,126.0,21.1895275115967,5.85380077362061,0.381280779838562,54.3699989318848,511.052795410156,,-0.168750241398811,17.350564956665,,5.0,0.113098442554474,25.981819152832,-0.028072252869606,6.57686805725098,142.070007324219,3.36734247207642,27.8475952148438
InChI%3D1S%2FC7H6O3.Na%2Fc8-6-4-2-1-3-5%286%297%289%2910%3B%2Fh1-4%2C8H%2C%28H%2C9%2C10%29%3B%2Fq%3B%2B1%2Fp-1,4.79289960861206,2.84444451332092,0.0,1.0,400.765594482422,440.647491455078,0.0,-1474836480.0,15.9871921539307,5.55315780639648,0.359296292066574,60.3600006103516,226.817337036133,,-0.113232351839542,10.9962759017944,,0.0,0.0085165724158287,14.3246440887451,-0.186019986867905,4.66486310958862,115.040000915527,2.50508117675781,11.2093982696533
InChI%3D1S%2FC3H6Br2O%2Fc4-1-3%285%292-6%2Fh3%2C6H%2C1-2H2,3.20000004768372,3.0,0.0,0.0,364.503234863281,339.024841308594,2.0,29.0,93.2906494140625,2.0,0.159825444221497,20.2299995422363,33.2800483703613,0.0,-0.0318429954349995,16.6374435424805,0.0,0.0,-0.0662257596850395,61.1048355102539,-0.0101871890947223,6.36669921875,91.0299987792969,3.65534782409668,8.86197566986084
InChI%3D1S%2FC2HCl5%2Fc3-1%284%292%285%2C6%297%2Fh1H,1.85185182094574,2.66666674613953,0.0,0.0,522.301208496094,541.497863769531,2.0,29.0,45.5637664794922,0.0,0.249357908964157,0.0,0.0,0.0,-0.0902454033493996,15.7586870193481,5.0,0.0,-0.121731474995613,52.2765197753906,0.0872979238629341,6.74681758880615,7.05000019073486,3.29882264137268,0.0
InChI%3D1S%2FC8H10O%2Fc1-2-7-3-5-8%289%296-4-7%2Fh3-6%2C9H%2C2H2%2C1H3,3.23966932296753,2.0,0.0,0.0,420.4736328125,446.806182861328,1.0,77.0,9.77446937561035,6.59753942489624,0.056159932166338,20.2299995422363,163.543014526367,,-0.0182580482214689,9.33209228515625,,5.0,-0.0116461254656315,9.66418361663818,-0.000771599356085062,5.46372127532959,289.010009765625,3.1056342124939,4.33209180831909
InChI%3D1S%2FC10H8O%2Fc11-10-7-3-5-8-4-1-2-6-9%288%2910%2Fh1-7%2C11H,3.1640625,1.451247215271,0.0,0.0,626.8232421875,718.60205078125,0.0,99.0,11.7744693756104,10.127366065979,0.0548681356012821,20.2299995422363,431.436798095703,0.0,-0.0177934989333153,12.3320922851562,0.0,8.0,-0.00858565140515566,15.9962759017944,-0.0010085750836879,5.98866558074951,290.010009765625,3.54497408866882,9.99627590179443
InChI%3D1S%2FC4H5N%2Fc1-2-3-4-5%2Fh2H%2C1%2C3H2,4.0,4.0,1.0,0.0,128.36474609375,108.484382629395,0.0,24.0,5.35998821258545,0.0,0.10608883947134,23.7900009155273,16.8470191955566,0.0,-0.0167555343359709,4.16618537902832,0.0,1.0,-0.0390853472054005,2.16618514060974,0.00180173292756081,2.93877744674683,61.0099983215332,1.39365673065186,1.16618525981903
InChI%3D1S%2FC8H4F3N%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-4H,3.80622839927673,2.77777767181396,0.0,0.0,440.087921142578,492.637237548828,1.0,112.0,16.8661212921143,6.26120090484619,0.358319878578186,23.7900009155273,325.811096191406,,-0.201477602124214,13.9115409851074,,4.0,0.044655941426754,18.8230819702148,0.0289988331496716,5.89050817489624,124.040000915527,3.11192059516907,14.8230810165405
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InChI%3D1S%2FC10H22O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-10H2%2C1H3,10.0,10.0,0.0,0.0,474.577545166016,450.597717285156,2.0,150.0,11.7744693756104,0.0,0.0834003686904907,20.2299995422363,308.383331298828,0.0,-0.0336307436227798,10.3320922851562,0.0,0.0,-0.00744553282856941,8.33209228515625,-0.000603174732532352,7.8111743927002,914.010009765625,5.02333450317383,7.33209180831909
InChI%3D1S%2FC9H12O2%2Fc1-7-8%2810-2%295-4-6-9%287%2911-3%2Fh4-6H%2C1-3H3,4.13265323638916,1.9753086566925,0.0,0.0,530.377807617188,581.922058105469,1.0,97.0,12.5489377975464,4.58575630187988,0.300519555807114,18.4599990844727,385.235687255859,,-0.169532507658005,12.3283681869507,,5.0,0.0200326517224312,16.9925518035889,-0.0629015788435936,7.04854726791382,419.019989013672,3.46876192092896,11.4386529922485
InChI%3D1S%2FC14H20O3%2Fc1-3-4-5-6-9-17-13-8-7-12%2811-15%2910-14%2813%2916-2%2Fh7-8%2C10-11H%2C3-6%2C9H2%2C1-2H3,9.0,5.44444465637207,1.0,0.0,841.335021972656,905.096130371094,2.0,303.0,19.3234062194824,8.7603759765625,0.436508595943451,35.5299987792969,856.695251464844,,-0.213224649429321,18.6604595184326,,5.0,-0.0571882985532284,24.0991134643555,0.15274803340435,10.5696802139282,1097.03002929688,6.0746898651123,20.6567363739014
InChI%3D1S%2FC2H3Cl3O%2Fc3-2%284%2C5%291-6%2Fh6H%2C1H2,1.63265311717987,5.33333349227905,0.0,0.0,309.586181640625,307.542694091797,2.0,24.0,29.9127292633057,0.0,0.239392504096031,20.2299995422363,0.0,0.0,-0.0809684842824936,11.1873044967651,3.0,0.0,-0.111551217734814,11.7959566116333,0.0728234425187111,5.05600070953369,34.0400009155273,2.37062120437622,0.0
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InChI%3D1S%2FC7H6N2O5%2Fc1-4-2-5%288%2811%2912%293-6%287%284%2910%299%2813%2914%2Fh2-3%2C10H%2C1H3,4.67999982833862,2.75,0.0,0.0,569.2880859375,654.679321289062,1.0,134.0,18.592321395874,5.11154460906982,0.183328747749329,88.5100021362305,567.191162109375,,0.00673824455589056,16.8783264160156,,5.0,-0.0202541593462229,25.8712196350098,-0.0452435165643692,7.12933444976807,218.070007324219,3.55581760406494,22.5624942779541
InChI%3D1S%2FC6H11NO%2Fc8-7-6-4-2-1-3-5-6%2Fh8H%2C1-5H2,3.11111116409302,1.79999995231628,0.0,1.0,348.385192871094,365.611114501953,0.0,60.0,9.13445663452148,3.04182171821594,0.0232657622545958,32.5900001525879,92.2054672241211,0.0,0.0058974833227694,8.719651222229,0.0,1.0,-0.0105061186477542,7.99655437469482,-0.00612894864752889,4.92996120452881,305.019989013672,3.13071346282959,3.83036923408508
InChI%3D1S%2FC8H19N%2Fc1-2-3-4-5-6-7-8-9%2Fh2-9H2%2C1H3,8.0,8.0,0.0,0.0,381.587432861328,354.840148925781,2.0,96.0,9.35998821258545,0.0,0.0296331718564034,26.0200004577637,210.947860717773,0.0,-0.0120891109108925,8.16618537902832,0.0,0.0,-0.00252518872730434,6.16618537902832,-0.000196016044355929,6.52709770202637,657.010009765625,4.11535501480103,5.16618537902832
InChI%3D1S%2FC7H8%2Fc1-7-5-3-2-4-6-7%2Fh2-6H%2C1H3,2.34375,1.5,0.0,0.0,310.962677001953,320.438293457031,1.0,45.0,7.0,3.04182171821594,0.00145821506157517,0.0,36.9196434020996,,-0.000488055811729282,7.0,,5.0,-0.000225165713345632,5.0,-1.5397899915115e-05,4.38675117492676,183.0,2.41068363189697,1.0
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-3-2-4-8%2811%295-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.13265323638916,3.26530623435974,0.0,1.0,494.740112304688,532.821838378906,1.0,103.0,12.9089260101318,5.77497339248657,0.187865033745766,52.8199996948242,362.819366455078,,-0.0881277248263359,11.9965543746948,,6.0,0.00757989939302206,12.3286466598511,-0.037441223859787,6.15104198455811,290.029998779297,3.21579432487488,10.7159271240234
InChI%3D1S%2FC2H3Cl3%2Fc3-1-2%284%295%2Fh2H%2C1H2,2.25,4.0,0.0,0.0,242.588073730469,218.266159057617,2.0,19.0,28.1382598876953,1.0,0.152642473578453,0.0,0.0,0.0,-0.0496864542365074,9.85521221160889,3.0,0.0,-0.0685682073235512,17.4255065917969,0.0419334247708321,4.68613719940186,29.0300006866455,2.51933932304382,0.0
InChI%3D1S%2FC9H13N%2Fc1-2-10-8-9-6-4-3-5-7-9%2Fh3-7%2C10H%2C2%2C8H2%2C1H3,4.76033067703247,3.11111116409302,0.0,0.0,493.571624755859,513.463195800781,3.0,107.0,10.3599882125854,4.19535875320435,0.0671046748757362,12.0299997329712,283.881530761719,,-0.0422465465962887,10.3323707580566,,5.0,0.00629425328224897,9.33237075805664,0.00306864851154387,6.30096483230591,439.010009765625,3.67845058441162,6.33237028121948
InChI%3D1S%2FC10H22O%2Fc1-3-5-7-9-11-10-8-6-4-2%2Fh3-10H2%2C1-2H3,10.0,10.0,0.0,0.0,447.205413818359,419.517944335938,4.0,150.0,11.7744693756104,0.0,0.167645782232285,9.22999954223633,285.322479248047,0.0,-0.0912995710968971,10.6641836166382,0.0,0.0,-0.00174603227060288,8.66418361663818,0.0073190163820982,8.06510257720947,914.010009765625,4.99156379699707,7.66418409347534
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh5H%2C4H2%2C1H3,4.0,4.0,0.0,0.0,114.092819213867,95.6312637329102,2.0,24.0,5.77446889877319,0.0,0.127094745635986,20.2299995422363,16.9166107177734,0.0,-0.0700253546237946,4.33209180831909,0.0,0.0,-0.0161777287721634,2.33209204673767,0.0411044731736183,3.15432047843933,80.0100021362305,1.41978120803833,1.33209192752838
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%29,5.36507940292358,2.76543211936951,0.0,1.0,846.215026855469,968.264526367188,0.0,194.0,16.9089260101318,11.1401453018188,0.27905410528183,41.8199996948242,913.325561523438,0.0,-0.258491635322571,17.3286457061768,,8.0,0.199997544288635,23.1587371826172,-0.0879223123192787,8.3441276550293,519.030029296875,4.62404251098633,18.9928302764893
InChI%3D1S%2FC11H22O%2Fc1-3-4-5-6-7-8-9-10-11%282%2912%2Fh3-10H2%2C1-2H3,9.09090900421143,11.1111106872559,0.0,1.0,529.013122558594,509.270263671875,2.0,169.0,12.7744693756104,2.12520051002502,0.121041655540466,17.0699996948242,364.2529296875,0.0,-0.0234891343861818,11.3320922851562,0.0,1.0,-0.0351925380527973,9.33209228515625,-0.00172985868994147,8.56510257720947,957.010009765625,5.26478433609009,8.33209228515625
InChI%3D1S%2FC6H5Cl%2Fc7-6-4-2-1-3-5-6%2Fh1-5H,2.34375,1.5,0.0,0.0,338.915740966797,351.276214599609,0.0,45.0,14.7127532958984,3.04182171821594,0.0253398139029741,0.0,38.188850402832,,-0.00822960771620274,8.95173740386963,,6.0,-0.0041178073734045,8.90347480773926,-0.000310150673612952,4.5206446647644,102.01000213623,2.4776303768158,2.95173740386963
InChI%3D1S%2FC4H6O%2Fc1-3-4%282%295%2Fh1%2C4-5H%2C2H3,2.25,4.0,0.0,0.0,122.242790222168,107.536979675293,1.0,19.0,5.77446889877319,1.0,0.095205806195736,20.2299995422363,0.0,0.0,-0.0434895046055317,4.33209180831909,0.0,0.0,-0.0059764520265162,2.33209204673767,0.00186305318493396,3.10191416740417,80.0100021362305,1.41289937496185,0.0
InChI%3D1S%2FC6H5ClO%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4%2C8H,2.51999998092651,1.79999995231628,0.0,0.0,378.673126220703,402.122009277344,0.0,58.0,16.4872226715088,5.65685415267944,0.0807017013430595,20.2299995422363,80.1121444702148,,-0.0240483935922384,10.2838296890259,,6.0,-0.00453288946300745,11.5676584243774,-0.00238370569422841,4.89050817489624,113.019996643066,2.61192059516907,4.28382921218872
InChI%3D1S%2FC10H11BrO3%2Fc1-13-7-3-4-10%2814-2%298%285-7%299%2812%296-11%2Fh3-5H%2C6H2%2C1-2H3,5.77777767181396,2.99432897567749,0.0,1.0,799.453247070312,881.54345703125,1.0,150.0,59.5814971923828,8.44337368011475,0.473629713058472,35.5299987792969,886.313903808594,,-0.19696044921875,21.3131351470947,,6.0,-0.0542182065546513,35.8392944335938,-0.0359604172408581,9.62786388397217,443.040008544922,5.15918636322021,31.0723724365234
InChI%3D1S%2FC6H4N2O5%2Fc9-6-2-1-4%287%2810%2911%293-5%286%298%2812%2913%2Fh1-3%2C9H,4.48148155212402,2.72108840942383,0.0,0.0,470.634307861328,521.519958496094,0.0,123.0,17.592321395874,5.85380077362061,0.184647783637047,88.5100021362305,247.103988647461,,0.0116413980722427,15.8783264160156,,6.0,-0.0213262028992176,22.5391273498535,-0.0469178855419159,5.72950744628906,133.070007324219,3.02432322502136,19.2301235198975
InChI%3D1S%2FC6H4Cl3N%2Fc7-3-1-2-4%2810%296%289%295%283%298%2Fh1-2H%2C10H2,2.93877553939819,1.55017304420471,0.0,0.0,703.504028320312,785.960632324219,0.0,76.0,33.4982490539551,4.29827976226807,0.107515439391136,26.0200004577637,324.748901367188,0.0,-0.0102050108835101,16.0213966369629,,6.0,-0.0552142076194286,43.9105758666992,-0.00278427987359464,7.1337308883667,106.040000915527,3.6501989364624,22.1764240264893
InChI%3D1S%2FC7H9NO%2Fc1-6%289%297-4-3-5-8%287%292%2Fh3-5H%2C1-2H3,2.72222232818604,1.4693877696991,2.0,2.0,449.521942138672,493.300231933594,1.0,58.0,10.1344566345215,2.94168281555176,0.264785915613174,22.0,209.272094726562,0.0,-0.10978601872921,9.83064746856689,0.0,3.0,-0.0798972621560097,10.0517435073853,0.099812276661396,5.97716236114502,289.019989013672,3.51816773414612,6.99627590179443
InChI%3D1S%2FC11H17O4PS2%2Fc1-4-13-16%2817%2C14-5-2%2915-10-6-8-11%289-7-10%2918%283%2912%2Fh6-9H%2C4-5H2%2C1-3H3,7.55555534362793,5.26748991012573,0.0,0.0,1098.20812988281,1206.18225097656,4.0,274.0,39.0037956237793,5.46568870544434,0.48147913813591,105.870002746582,1276.9013671875,,-0.354701012372971,38.0829467773438,,6.0,0.282626092433929,41.9852027893066,-0.184891670942307,12.7901029586792,919.070007324219,8.95805168151855,38.1596183776855
InChI%3D1S%2FC5H8N4%2Fc1-3-4%282%298-9-5%286%297-3%2Fh1-2H3%2C%28H2%2C6%2C7%2C9%29,2.72222232818604,1.70414197444916,0.0,1.0,452.586364746094,490.183990478516,2.0,67.0,10.4399518966675,0.0,0.134244427084923,59.939998626709,162.253005981445,0.0,-0.0848964154720306,10.1909141540527,0.0,0.0,-0.00606157071888447,11.5509023666382,0.0382755063474178,5.654700756073,369.040008544922,3.06538414955139,4.4985556602478
InChI%3D1S%2FC5H5BrN2%2Fc6-4-1-2-5%287%298-3-4%2Fh1-3H%2C%28H2%2C7%2C8%29,2.51999998092651,1.79999995231628,0.0,1.0,484.582885742188,512.491394042969,1.0,58.0,51.9780654907227,4.24264049530029,0.114943027496338,35.8800010681152,105.12735748291,0.0,-0.0504700802266598,14.1512308120728,0.0,0.0,-0.00440049171447754,19.9094829559326,0.0117171900346875,6.16263151168823,233.029998779297,3.65749669075012,7.81886053085327
InChI%3D1S%2FC9H20O%2Fc1-2-3-4-5-6-7-8-9-10%2Fh10H%2C2-9H2%2C1H3,9.0,9.14285755157471,0.0,0.0,416.454711914062,392.544250488281,2.0,122.0,10.7744693756104,0.0,0.0834003686904907,20.2299995422363,251.611511230469,0.0,-0.0336307436227798,9.33209228515625,0.0,0.0,-0.00744553282856941,7.33209180831909,-0.000603174732532352,7.1040678024292,751.010009765625,4.52333450317383,6.33209180831909
InChI%3D1S%2FC7H15NO%2Fc1-6%287%282%299%295-8%283%294%2Fh6H%2C5H2%2C1-4H3,3.92000007629395,4.5,0.0,1.0,389.071472167969,388.790344238281,3.0,63.0,10.1344566345215,1.41421353816986,0.217788726091385,20.3099994659424,223.703430175781,1.0,-0.0859978199005127,8.83064746856689,0.0,1.0,-0.0219308920204639,8.99655437469482,-0.0502094328403473,6.6399188041687,457.019989013672,3.18905282020569,6.719651222229
InChI%3D1S%2FC10H21N%2Fc1-3-11%284-2%2910-8-6-5-7-9-10%2Fh10H%2C3-9H2%2C1-2H3,4.79289960861206,2.5,0.0,0.0,638.489807128906,685.042663574219,4.0,101.0,11.3599882125854,4.02643537521362,0.0899687558412552,3.24000000953674,499.360107421875,1.0,-0.0506680272519588,11.498556137085,0.0,0.0,-0.00511300191283226,13.3323707580566,0.00875420309603214,7.97431135177612,914.010009765625,5.12136459350586,10.1661853790283
InChI%3D1S%2FC8H8O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-4H%2C5-6H2,2.31952667236328,0.996539771556854,0.0,0.0,446.05419921875,506.601531982422,1.0,70.0,9.77446937561035,6.6689920425415,0.145050957798958,9.22999954223633,172.57861328125,,-0.0684775412082672,10.6641836166382,,5.0,-0.00928083527833223,9.66418361663818,0.00477154599502683,5.13186311721802,252.009994506836,3.17370295524597,4.33209180831909
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InChI%3D1S%2FC20H28O2%2Fc1-13%282%2914-6-8-16-15%2812-14%297-9-17-19%2816%2C3%2910-5-11-20%2817%2C4%2918%2821%2922%2Fh6%2C8%2C12-13%2C17H%2C5%2C7%2C9-11H2%2C1-4H3%2C%28H%2C21%2C22%29%2Ft17-%2C19-%2C20-%2Fm1%2Fs1,5.81717443466187,2.60631012916565,5.0,2.0,1862.19128417969,2283.81396484375,4.0,354.0,23.5489387512207,16.7050762176514,0.195466756820679,37.2999992370605,3210.61547851562,0.0,-0.114227257668972,24.6641845703125,0.0,8.0,0.0304748676717281,46.9925537109375,-0.0204918440431356,14.2777471542358,1654.02001953125,8.65539932250977,41.9925537109375
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InChI%3D1S%2FC10H12O4%2Fc1-12-8-5-10%2814-3%299%2813-2%294-7%288%296-11%2Fh4-6H%2C1-3H3,5.77777767181396,2.75,1.0,0.0,663.767517089844,747.106079101562,0.0,152.0,17.0978755950928,7.30836629867554,0.600448369979858,44.7599983215332,723.641357421875,,-0.300472497940063,16.3246440887451,,5.0,-0.0339058563113213,24.7632961273193,0.000696917471941561,8.36504364013672,494.040008544922,4.01619529724121,22.2056732177734
InChI%3D1S%2FC10H18O%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh11H%2C2-7%2C10H2%2C1H3,10.0,10.0,0.0,0.0,444.345703125,421.234558105469,2.0,150.0,11.7744693756104,0.0,0.125168293714523,20.2299995422363,289.339080810547,0.0,-0.0677591934800148,10.3320922851562,0.0,0.0,-0.0168351531028748,8.33209228515625,0.0368786603212357,7.3969612121582,674.010009765625,4.48044109344482,7.33209180831909
InChI%3D1S%2FC12H14O4%2Fc1-3-15-11%2813%299-7-5-6-8-10%289%2912%2814%2916-4-2%2Fh5-8H%2C3-4H2%2C1-2H3,7.34999990463257,4.07679986953735,0.0,2.0,771.171447753906,855.117126464844,4.0,210.0,19.0978755950928,9.16719913482666,0.545748293399811,52.5999984741211,968.364685058594,0.0,-0.363224506378174,17.9925518035889,,4.0,0.191436752676964,25.3209190368652,-0.029384208843112,9.35660743713379,660.039978027344,5.13541078567505,26.6492881774902
InChI%3D1S%2FC7H7F%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5H%2C1H3,2.51999998092651,1.48760330677032,0.0,0.0,324.683258056641,344.905120849609,1.0,54.0,9.50204372406006,4.29827976226807,0.0626605227589607,0.0,63.8341026306152,,-0.022828945890069,8.58178520202637,,5.0,-0.00256338645704091,9.7453556060791,-0.00605414807796478,4.68736553192139,169.009994506836,2.51633238792419,2.58178520202637
InChI%3D1S%2FC6H5Cl2N%2Fc7-5-2-1-4%289%293-6%285%298%2Fh1-3H%2C9H2,2.72222232818604,1.70414197444916,0.0,0.0,547.055541992188,596.059692382812,0.0,67.0,24.7854957580566,5.85380077362061,0.0720637887716293,26.0200004577637,192.442184448242,,-0.0133148869499564,13.0696601867676,,6.0,-0.0218607503920794,25.8520736694336,-0.00464119203388691,6.07718801498413,124.029998779297,3.1606023311615,10.5119323730469
InChI%3D1S%2FC8H6ClNO3%2Fc1-5%2811%296-2-3-7%289%298%284-6%2910%2812%2913%2Fh2-4H%2C1H3,4.48148155212402,2.72108840942383,0.0,1.0,647.56201171875,730.425964355469,1.0,123.0,23.3961486816406,7.06555128097534,0.214866414666176,51.2099990844727,567.970031738281,,-0.0242531280964613,16.5569458007812,,6.0,-0.050526425242424,26.6706695556641,-0.0147460093721747,7.53790283203125,205.050003051758,3.84785985946655,24.1406307220459
InChI%3D1S%2FC6H5N3O4%2Fc7-5-2-1-4%288%2810%2911%293-6%285%299%2812%2913%2Fh1-3H%2C7H2,4.48148155212402,2.72108840942383,0.0,0.0,508.920440673828,577.986755371094,0.0,123.0,17.1778411865234,5.85380077362061,0.13884799182415,94.3000030517578,432.350494384766,0.0,0.0146657396107912,15.7124195098877,,6.0,-0.0127670802175999,22.0138359069824,-0.0305482391268015,6.33682155609131,168.070007324219,3.20421934127808,18.6222114562988
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InChI%3D1S%2FC6H10O3%2Fc1-3-6%288%299-4-5%282%297%2Fh3%2C5%2C7H%2C1%2C4H2%2C2H3,4.83950614929199,5.87755107879639,1.0,1.0,286.128723144531,276.873443603516,2.0,74.0,11.3234071731567,2.37841415405273,0.364665746688843,46.5299987792969,158.081512451172,0.0,-0.197417542338371,9.32836818695068,0.0,1.0,-0.0012507796054706,9.10283660888672,0.0691153258085251,5.3326244354248,252.029998779297,2.63764429092407,5.66418409347534
InChI%3D1S%2FC9H21N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-10H2%2C1H3,9.0,9.14285755157471,0.0,0.0,439.604064941406,412.755950927734,2.0,122.0,10.3599882125854,0.0,0.0296331718564034,26.0200004577637,267.09033203125,0.0,-0.0120891109108925,9.16618537902832,0.0,0.0,-0.00252518872730434,7.16618537902832,-0.000196016044355929,7.23420429229736,810.010009765625,4.61535501480103,6.16618537902832
InChI%3D1S%2FC7HF5O%2Fc8-3-2%281-13%294%289%296%2811%297%2812%295%283%2910%2Fh1H,4.02216053009033,1.77514791488647,1.0,0.0,394.074005126953,460.730743408203,0.0,117.0,21.284688949585,2.62074136734009,0.530645072460175,17.0699996948242,359.067779541016,0.0,-0.0486977845430374,16.2410182952881,,5.0,-0.115525901317596,36.6537818908691,-0.193730890750885,5.87542104721069,40.060001373291,2.96928858757019,28.9590225219727
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh6H%2C2-5H2%2C1H3,6.0,6.0,1.0,0.0,233.709915161133,211.933090209961,1.0,54.0,7.77446889877319,0.0,0.132066652178764,17.0699996948242,86.8716125488281,0.0,-0.0442661456763744,6.33209180831909,0.0,0.0,-0.0192883871495724,4.33209180831909,-0.00233784900046885,4.81402587890625,282.010009765625,2.85105729103088,3.33209204673767
InChI%3D1S%2FC12H15NO3%2Fc1-12%282%297-8-5-4-6-9%2810%288%2916-12%2915-11%2814%2913-3%2Fh4-6H%2C7H2%2C1-3H3%2C%28H%2C13%2C14%29,4.7039999961853,2.83111119270325,0.0,1.0,902.191467285156,1052.16345214844,2.0,208.0,18.6833953857422,6.85405731201172,0.422109037637711,51.0499992370605,1047.15185546875,0.0,-0.309886932373047,18.9928302764893,,5.0,0.124199606478214,25.2652988433838,0.0409429334104061,9.65008163452148,784.039978027344,5.16204738616943,21.6570148468018
InChI%3D1S%2FC4H9NO%2Fc1-3-4%282%295-6%2Fh6H%2C3H2%2C1-2H3,3.20000004768372,3.0,0.0,1.0,184.655426025391,168.299468994141,2.0,29.0,7.13445711135864,1.0,0.0238622296601534,32.5900001525879,19.2929401397705,0.0,0.00603731954470277,5.719651222229,0.0,1.0,-0.0113967172801495,4.8303689956665,-0.00616778479889035,4.10153388977051,166.020004272461,1.98426699638367,1.33209192752838
InChI%3D1S%2FC8H10O2%2Fc1-9-7-3-5-8%2810-2%296-4-7%2Fh3-6H%2C1-2H3,4.0,2.28571438789368,0.0,0.0,425.904693603516,455.539001464844,0.0,100.0,11.5489377975464,5.65685415267944,0.300861477851868,18.4599990844727,221.301391601562,,-0.169206961989403,11.3283681869507,,6.0,0.0110401967540383,12.3283681869507,-0.00510398484766483,6.1258978843689,310.019989013672,3.04611206054688,6.66418409347534
InChI%3D1S%2FC2H4O%2Fc1-2-3%2Fh2H%2C1H3,2.0,0.0,1.0,0.0,39.1578178405762,26.5063018798828,1.0,6.0,3.77446913719177,0.0,0.133489936590195,17.0699996948242,0.0,0.0,-0.0432371459901333,2.33209204673767,0.0,0.0,-0.0235078223049641,0.0,0.0,1.98559856414795,30.0100002288818,0.813052535057068,0.0
InChI%3D1S%2FC9H9N%2Fc1-7-6-10-9-5-3-2-4-8%287%299%2Fh2-6%2C10H%2C1H3,2.55999994277954,1.12000000476837,0.0,0.0,594.426696777344,684.901794433594,2.0,83.0,10.3599882125854,7.38313722610474,0.0510554276406765,12.8900003433228,304.895080566406,0.0,-0.0239434111863375,11.3323707580566,,5.0,-0.00264249811880291,12.498556137085,0.000813149963505566,6.09385824203491,394.010009765625,3.70517730712891,6.16618537902832
InChI%3D1S%2FC3H9NO%2Fc1-5-3-2-4%2Fh2-4H2%2C1H3,4.0,4.0,0.0,0.0,121.218475341797,101.745040893555,2.0,24.0,6.13445711135864,0.0,0.215468630194664,35.25,18.3813076019287,0.0,-0.112928450107574,4.8303689956665,0.0,0.0,-0.0419638343155384,2.55346608161926,0.0695609524846077,3.3998122215271,149.020004272461,1.60517168045044,1.16618525981903
InChI%3D1S%2FC8H11N%2Fc1-9%282%298-6-4-3-5-7-8%2Fh3-7H%2C1-2H3,4.76033067703247,4.48000001907349,0.0,1.0,370.547027587891,377.6416015625,3.0,72.0,12.6289024353027,1.41421353816986,0.157751485705376,76.75,266.973541259766,,-0.112928420305252,10.744101524353,,0.0,0.091986671090126,12.5744714736938,-0.0836131647229195,6.03434610366821,310.049987792969,2.95896434783936,11.4906749725342
InChI%3D1S%2FC6H8O%2Fc1-5-3-4-6%282%297-5%2Fh3-4H%2C1-2H3,1.85185182094574,1.1851851940155,0.0,0.0,268.96923828125,282.950836181641,2.0,42.0,7.77446889877319,2.82842707633972,0.159664884209633,13.1400003433228,28.812068939209,0.0,-0.0666401013731956,7.66418409347534,0.0,0.0,-0.0237717218697071,4.0,0.00953202974051237,4.56294870376587,183.009994506836,2.31893181800842,1.0
InChI%3D1S%2FC12H10%2Fc1-3-9-4-2-6-11-8-7-10%285-1%2912%289%2911%2Fh1-6H%2C7-8H2,2.75,1.07015454769135,0.0,0.0,835.916625976562,1007.58856201172,0.0,114.0,12.0,14.9869928359985,0.00296517228707671,0.0,738.217590332031,0.0,0.000119040858407971,14.0,0.0,6.0,-0.00150048302020878,18.0,-0.000113204187073279,6.87831497192383,444.0,4.44514083862305,12.0
InChI%3D1S%2FC5H13N%2Fc1-5%282%2C3%294-6%2Fh4%2C6H2%2C1-3H3,1.63265311717987,5.33333349227905,0.0,0.0,248.885238647461,239.039886474609,4.0,24.0,6.35998821258545,0.0,0.0295112244784832,26.0200004577637,0.0,0.0,-0.0123355714604259,5.16618537902832,0.0,0.0,-0.0018344153650105,3.4985556602478,-0.000585625995881855,4.78445720672607,294.010009765625,2.26180171966553,0.0
InChI%3D1S%2FC8H10O%2Fc1-6-3-4-8%289%297%282%295-6%2Fh3-5%2C9H%2C1-2H3,2.72222232818604,1.70414197444916,0.0,0.0,439.542633056641,475.014129638672,2.0,67.0,9.77446937561035,5.85380077362061,0.0558958910405636,20.2299995422363,163.102615356445,,-0.0208174660801888,9.33209228515625,,4.0,-0.00371043826453388,10.9962759017944,-0.00659563671797514,5.67926454544067,289.010009765625,2.96164059638977,4.33209180831909
InChI%3D1S%2FC3H6Cl2%2Fc1-3%285%292-4%2Fh3H%2C2H2%2C1H3,2.25,4.0,0.0,0.0,218.053359985352,194.4990234375,2.0,19.0,20.4255065917969,1.0,0.0941488593816757,0.0,0.0,0.0,-0.0215894691646099,7.90347480773926,2.0,0.0,-0.0465281717479229,11.6644906997681,0.0210432112216949,4.55224370956421,80.0199966430664,2.44203591346741,0.0
InChI%3D1S%2FC6H7N%2Fc1-6-2-4-7-5-3-6%2Fh2-5H%2C1H3,2.34375,1.5,0.0,0.0,286.418701171875,295.133697509766,1.0,45.0,7.35998821258545,2.82842707633972,0.0800170823931694,12.8900003433228,33.2477645874023,0.0,-0.0457325652241707,7.33237028121948,0.0,2.0,-0.000653120339848101,5.16618537902832,0.0139208091422915,4.25661468505859,154.009994506836,2.26041460037231,1.16618525981903
InChI%3D1S%2FC4H6O2%2Fc5-3-1-2-4-6%2Fh5-6H%2C3-4H2,5.0,5.33333349227905,0.0,0.0,136.854614257812,121.180557250977,2.0,38.0,7.54893827438354,0.0,0.222211331129074,40.4599990844727,37.582691192627,0.0,-0.129923298954964,5.66418409347534,0.0,0.0,-0.0055545661598444,3.66418385505676,0.0879452005028725,3.30864071846008,91.0199966430664,1.58956229686737,2.66418385505676
InChI%3D1S%2FC5H10O%2Fc1-3-4-5%282%296%2Fh3-4H2%2C1-2H3,3.20000004768372,5.33333349227905,0.0,1.0,184.660980224609,166.039077758789,2.0,31.0,6.77446889877319,1.41421353816986,0.121041670441628,17.0699996948242,45.535831451416,0.0,-0.0234890133142471,5.33209180831909,0.0,1.0,-0.0351916886866093,3.33209204673767,-0.00172868056688458,4.32246208190918,195.009994506836,2.26478433609009,2.33209204673767
InChI%3D1S%2FC9H11NO%2Fc1-10%282%299-5-3-8%287-11%294-6-9%2Fh3-7H%2C1-2H3,4.13265323638916,2.5,1.0,0.0,559.388549804688,608.65576171875,0.0,113.0,12.1344566345215,6.59753942489624,0.218906715512276,20.3099994659424,355.121734619141,,-0.111241914331913,11.8306474685669,,5.0,0.00141615828033537,13.9965543746948,0.00654703052714467,6.74221324920654,374.019989013672,3.46377849578857,8.8303689956665
InChI%3D1S%2FC3H2F6O%2Fc4-2%285%2C6%291%2810%293%287%2C8%299%2Fh1%2C10H,2.55999994277954,3.11111116409302,0.0,0.0,131.132263183594,142.889984130859,2.0,57.0,19.7867336273193,0.0,0.700770199298859,20.2299995422363,74.4488525390625,0.0,-0.209085613489151,12.8228025436401,0.0,0.0,-0.163278713822365,22.1332111358643,-0.229183882474899,4.29235076904297,31.0699996948242,1.96944260597229,22.5183963775635
InChI%3D1S%2FC8H6Br4%2Fc9-7%2810%295-3-1-2-4-6%285%298%2811%2912%2Fh1-4%2C7-8H,4.296875,2.49307489395142,0.0,0.0,1287.28576660156,1416.76000976562,2.0,98.0,185.032363891602,6.87156677246094,0.128229409456253,0.0,1282.66845703125,,-0.0819448977708817,34.6107025146484,,4.0,0.0216234512627125,61.2214050292969,0.0366938784718513,12.3199453353882,192.039993286133,6.94027423858643,81.8321075439453
InChI%3D1S%2FC10H10O2%2Fc1-8%2811%297-10%2812%299-5-3-2-4-6-9%2Fh2-6H%2C7H2%2C1H3,4.88888883590698,3.515625,0.0,2.0,567.588928222656,613.4287109375,1.0,129.0,13.5489377975464,7.42840480804443,0.256491959095001,34.1399993896484,458.708984375,,-0.0358455255627632,12.6641836166382,,7.0,-0.0673552751541138,14.3283681869507,-0.0819917395710945,6.91035461425781,352.019989013672,3.776038646698,13.1028366088867
InChI%3D1S%2FC6H6ClN%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H%2C8H2,2.51999998092651,1.48760330677032,0.0,0.0,420.462036132812,448.896850585938,0.0,54.0,16.0727424621582,4.29827976226807,0.0446741841733456,26.0200004577637,82.1770858764648,,-0.00941025465726852,10.1179227828979,,6.0,-0.0216286946088076,14.6781177520752,0.00899337232112885,5.0206446647644,140.020004272461,2.68297219276428,4.11792278289795
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%2811%295%289%296%2810%294%282%298%2Fh1%2C11H,3.1640625,1.60000002384186,0.0,0.0,816.74267578125,928.669799804688,0.0,89.0,42.6254844665527,3.04182171821594,0.185866162180901,20.2299995422363,501.830200195312,0.0,-0.0116745391860604,19.1390419006348,,6.0,-0.0748303830623627,59.3483276367188,-0.04653699696064,8.06013774871826,59.0499992370605,4.06874370574951,38.4285202026367
InChI%3D1S%2FC6H12N2%2Fc1-2-8-5-3-7%281%294-6-8%2Fh1-6H2,1.75,0.800000011920929,0.0,0.0,427.7392578125,488.227203369141,6.0,54.0,8.7199764251709,0.0,0.193961963057518,6.48000001907349,0.0,2.0,-0.121226221323013,9.99711132049561,0.0,0.0,-0.096980981528759,7.35998821258545,0.121226221323013,5.1370677947998,385.019989013672,3.39736652374268,0.0
InChI%3D1S%2FC6HCl3N2O4%2Fc7-2-1-3%288%296%2811%2814%2915%294%289%295%282%2910%2812%2913%2Fh1H,4.88842964172363,2.57142853736877,0.0,0.0,870.779846191406,1020.03991699219,0.0,141.0,41.956111907959,3.04182171821594,0.230233624577522,68.2799987792969,1044.51696777344,0.0,0.044019591063261,23.4014472961426,,6.0,-0.0371074005961418,49.8009910583496,-0.178449273109436,9.00645065307617,46.0900001525879,4.45570087432861,80.798454284668
InChI%3D1S%2FC14H14OS%2Fc15-16%2811-13-7-3-1-4-8-13%2912-14-9-5-2-6-10-14%2Fh1-10H%2C11-12H2,6.66666650772095,4.42361116409302,0.0,0.0,1149.38122558594,1262.38073730469,2.0,263.0,22.9022216796875,8.5883092880249,0.097083754837513,36.2799987792969,1124.48022460938,,-0.00285434722900391,22.8959693908691,,10.0,-0.0494074895977974,25.3433246612549,0.00151879992336035,9.46307468414307,721.02001953125,6.10874891281128,23.0075092315674
InChI%3D1S%2FC8H6Cl2O2%2Fc1-12-8%2811%296-4-5%289%292-3-7%286%2910%2Fh2-4H%2C1H3,4.296875,2.49307489395142,0.0,1.0,689.514099121094,768.424743652344,0.0,110.0,28.9744453430176,6.6689920425415,0.335371613502502,26.2999992370605,566.345581054688,0.0,-0.202686637639999,16.8997497558594,,5.0,0.118386186659336,27.4191474914551,-0.113509379327297,7.81633424758911,192.039993286133,3.93842387199402,25.0475521087646
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%2C1-3H3,8.22684288024902,3.99583768844604,0.0,1.0,1180.94067382812,1337.33093261719,3.0,199.0,27.6216793060303,11.7720756530762,0.433464467525482,29.5400009155273,1867.35388183594,,-0.272866606712341,21.446569442749,,4.0,0.0924912318587303,35.5335540771484,-0.09268007427454,11.9580812454224,1138.0400390625,6.6851634979248,36.8369598388672
InChI%3D1S%2FC9H14N.CH4O4S%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B1-5-6%282%2C3%294%2Fh4-8H%2C1-3H3%3B1H3%2C%28H%2C2%2C3%2C4%29%2Fq%2B1%3B%2Fp-1,6.66666650772095,8.81660938262939,0.0,0.0,779.082092285156,816.255615234375,0.0,-64771104.0,25.5856170654297,3.04182171821594,0.510316610336304,74.8099975585938,347.911804199219,,-0.459405243396759,26.2224311828613,,0.0,0.290989756584167,15.3286466598511,-0.0873698890209198,10.1857128143311,784.059997558594,5.85579395294189,7.16618537902832
InChI%3D1S%2FC6H3I3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,2.93877553939819,1.75,0.0,0.0,1512.39709472656,1661.36511230469,0.0,76.0,342.690460205078,5.11154460906982,0.0684312433004379,20.2299995422363,863.8642578125,,-0.0143573796376586,39.0298500061035,,6.0,-0.0240753702819347,97.2092590332031,0.00416395533829927,11.2083024978638,79.0400009155273,5.6815013885498,367.945831298828
InChI%3D1S%2FC2H4Cl2%2Fc3-1-2-4%2Fh1-2H2,8.02469158172607,4.6094183921814,1.0,2.0,1342.4404296875,1614.43933105469,5.0,566.0,46.7760009765625,6.09323167800903,0.867011725902557,26.2999992370605,1825.26159667969,0.0,-0.373398035764694,35.0205078125,1.0,6.0,0.00934505928307772,72.014289855957,-0.103439927101135,15.0352993011475,1062.09997558594,8.0116662979126,56.5101928710938
InChI%3D1S%2FC9H10O2%2Fc1-2-11-9-5-3-8%287-10%294-6-9%2Fh3-7H%2C2H2%2C1H3,4.79289960861206,2.84444451332092,1.0,0.0,487.621490478516,523.408508300781,2.0,125.0,12.5489377975464,7.00378656387329,0.28016585111618,26.2999992370605,312.119781494141,,-0.125993624329567,11.9962759017944,,5.0,-0.0198973249644041,13.3283681869507,0.0195649471133947,6.41035461425781,331.019989013672,3.54565072059631,8.99627590179443
InChI%3D1S%2FC12H10OS%2Fc13-14%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,5.18559551239014,2.75,0.0,0.0,1068.56359863281,1207.08374023438,0.0,183.0,20.9022216796875,8.07939052581787,0.0771452113986015,36.2799987792969,1030.66931152344,0.0,-0.00887974072247744,20.8959693908691,,12.0,-0.0229436829686165,26.0075092315674,-0.00665261410176754,8.04886054992676,443.019989013672,5.04247331619263,18.6679382324219
InChI%3D1S%2FC5H12O%2Fc1-2-3-4-5-6%2Fh6H%2C2-5H2%2C1H3,5.0,5.33333349227905,0.0,0.0,189.199462890625,166.870544433594,2.0,38.0,6.77446889877319,0.0,0.0834003686904907,20.2299995422363,50.9433059692383,0.0,-0.0336307436227798,5.33209180831909,0.0,0.0,-0.00744553282856941,3.33209204673767,-0.000603174441494048,4.2756404876709,259.010009765625,2.52333450317383,2.33209204673767
InChI%3D1S%2FC6H6FN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.51999998092651,1.79999995231628,0.0,0.0,313.070739746094,332.325347900391,0.0,58.0,9.8620319366455,5.65685415267944,0.079175665974617,26.0200004577637,62.6226692199707,,-0.0237016510218382,8.74797058105469,,6.0,-0.00582321966066957,8.49594116210938,-0.00221608229912817,4.26471567153931,140.020004272461,2.29902458190918,2.74797034263611
InChI%3D1S%2FC5H8O3%2Fc1-2-5%287%298-4-3-6%2Fh2%2C6H%2C1%2C3-4H2,5.14285707473755,5.0,1.0,1.0,224.373260498047,211.702728271484,2.0,63.0,10.3234071731567,1.65096366405487,0.375927805900574,46.5299987792969,104.007804870605,0.0,-0.205221518874168,8.32836818695068,0.0,1.0,-0.00877491198480129,7.77074480056763,0.0888329669833183,4.46238088607788,169.029998779297,2.21007466316223,4.66418409347534
InChI%3D1S%2FC6H2F5N%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh12H2,3.3950617313385,1.5625,0.0,0.0,362.83056640625,420.418487548828,0.0,102.0,19.8702087402344,0.0,0.414049416780472,26.0200004577637,268.025238037109,0.0,-0.00516444118693471,15.0751104354858,,6.0,-0.201399818062782,34.8477058410645,-0.099931813776493,5.46717262268066,64.0599975585938,2.73358631134033,22.7725963592529
InChI%3D1S%2FC12H18N2O3.Na%2Fc1-4-6-8%283%2912%287-5-2%299%2815%2913-11%2817%2914-10%2812%2916%3B%2Fh5%2C8H%2C2%2C4%2C6-7H2%2C1%2C3H3%2C%28H2%2C13%2C14%2C15%2C16%2C17%29%3B%2Fq%3B%2B1%2Fp-1,7.55555534362793,3.52617073059082,1.0,3.0,1055.51342773438,1219.2236328125,2.0,-359738400.0,23.7071685791016,5.3810887336731,0.486093074083328,85.0800018310547,1564.65380859375,0.0,-0.320739209651947,18.6610164642334,0.0,1.0,0.322858929634094,34.3180313110352,-0.462005227804184,9.73301696777344,850.059997558594,5.47358846664429,36.7520942687988
InChI%3D1S%2FC13H10Cl2O2%2Fc14-10-1-3-12%2816%298%286-10%295-9-7-11%2815%292-4-13%289%2917%2Fh1-4%2C6-7%2C16-17H%2C5H2,5.76000022888184,3.48444437980652,0.0,0.0,1132.21166992188,1292.93566894531,0.0,230.0,33.9744453430176,16.2881202697754,0.161042869091034,40.4599990844727,1218.66540527344,0.0,-0.0528305321931839,22.5676593780518,,10.0,0.00984272826462984,33.7994995117188,-0.00551478983834386,10.3334226608276,512.039978027344,5.76428174972534,27.1353168487549
InChI%3D1S%2FC9H18O%2Fc1-3-5-7-9%2810%298-6-4-2%2Fh3-8H2%2C1-2H3,7.11111116409302,7.0,0.0,1.0,418.973693847656,403.010223388672,2.0,105.0,10.7744693756104,3.30192732810974,0.119859524071217,17.0699996948242,278.776824951172,0.0,-0.0240960605442524,9.33209228515625,0.0,1.0,-0.0320906601846218,8.66418361663818,-0.00358918169513345,7.15088891983032,639.010009765625,4.32544469833374,7.66418409347534
InChI%3D1S%2FC7H11ClO4%2Fc1-3-11-6%289%295%288%297%2810%2912-4-2%2Fh5H%2C3-4H2%2C1-2H3,17.6399993896484,11.2753019332886,10.0,2.0,3426.56909179688,4018.89721679688,5.0,1539.0,60.4280853271484,26.9369201660156,1.57714867591858,52.5999984741211,6469.96630859375,0.0,-0.595368981361389,59.1438407897949,0.0,10.0,-0.0931890979409218,99.3896560668945,-0.405393540859222,29.2009086608887,8786.1396484375,17.0175914764404,117.581680297852
InChI%3D1S%2F2C4H7Cl3O.H2O%2Fc2%2A1-3%282%2C8%294%285%2C6%297%3B%2Fh2%2A8H%2C1-2H3%3B1H2,6.25,9.67901229858398,0.0,0.0,1027.05688476562,1098.83435058594,6.0,-2064771072.0,65.5999298095703,0.0,0.426843076944351,40.4599990844727,0.0,0.0,-0.146236464381218,26.3746089935303,6.0,0.0,-0.164087653160095,59.0127639770508,0.096902571618557,14.1977872848511,628.090026855469,6.34889364242554,0.0
InChI%3D1S%2FC12H8ClNO3%2Fc13-9-5-7-10%288-6-9%2917-12-4-2-1-3-11%2812%2914%2815%2916%2Fh1-8H,6.25,3.72889423370361,0.0,0.0,911.908203125,1031.66455078125,0.0,255.0,27.3961486816406,11.7915306091309,0.209698066115379,43.3699989318848,951.216979980469,,-0.0465331822633743,21.8890380859375,,12.0,-0.0668845921754837,30.4460468292236,-0.0452144332230091,9.424654006958,404.049987792969,5.21266746520996,24.8255977630615
InChI%3D1S%2FC6H12O%2Fc1-3-5-6%287%294-2%2Fh4%2C6-7H%2C2-3%2C5H2%2C1H3,4.16666650772095,3.83999991416931,1.0,0.0,262.653900146484,245.887252807617,1.0,45.0,7.77446889877319,2.38110160827637,0.0797122344374657,20.2299995422363,91.2363204956055,0.0,-0.0302930995821953,6.33209180831909,0.0,1.0,-0.00931228045374155,5.66418409347534,-0.000220820147660561,4.7232346534729,282.010009765625,2.61513566970825,3.33209204673767
InChI%3D1S%2FC5Cl5N%2Fc6-1-2%287%294%289%2911-5%2810%293%281%298,3.1640625,1.60000002384186,0.0,0.0,876.019409179688,995.768615722656,0.0,89.0,49.923755645752,0.0,0.240552440285683,12.8900003433228,548.621520996094,0.0,-0.0794284120202065,21.0910568237305,5.0,3.0,-0.0548325553536415,68.5156402587891,-0.0143004897981882,8.61668109893799,11.0600004196167,4.28194713592529,50.1002349853516
InChI%3D1S%2FC12H27N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-13H2%2C1H3,12.0,12.0,0.0,0.0,614.430541992188,587.484558105469,2.0,216.0,13.3599882125854,0.0,0.0296331718564034,26.0200004577637,440.006530761719,0.0,-0.0120891109108925,12.1661853790283,0.0,0.0,-0.00252518872730434,10.1661853790283,-0.000196016044355929,9.35552501678467,1365.01000976562,6.11535501480103,9.16618537902832
InChI%3D1S%2FC7H6Cl2O2%2Fc1-11-7-3-5%289%294%288%292-6%287%2910%2Fh2-3%2C10H%2C1H3,3.59999990463257,1.9753086566925,0.0,0.0,626.899536132812,697.917297363281,0.0,97.0,27.9744453430176,5.65685415267944,0.27363920211792,29.4599990844727,404.024444580078,0.0,-0.101181469857693,15.8997507095337,,6.0,-0.0620768368244171,32.6225395202637,0.0183037575334311,7.27794933319092,179.039993286133,3.62457323074341,19.7637214660645
InChI%3D1S%2FC8H14O3%2Fc1-4-10-5-6-11-8%289%297%282%293%2Fh2%2C4-6H2%2C1%2C3H3,6.69421482086182,6.40000009536743,0.0,2.0,392.719024658203,383.820404052734,5.0,124.0,13.3234071731567,1.66881787776947,0.452416032552719,35.5299987792969,251.399200439453,0.0,-0.276787459850311,11.6604595184326,0.0,0.0,0.0146207818761468,12.434928894043,0.125734999775887,7.05317211151123,466.029998779297,3.58493375778198,7.99627590179443
InChI%3D1S%2FC10H15BrO%2Fc1-9%282%296-4-5-10%289%2C3%298%2812%297%286%2911%2Fh6-7H%2C4-5H2%2C1-3H3,2.07939505577087,0.734693884849548,0.0,1.0,1020.95574951172,1272.05615234375,3.0,87.0,56.0325584411621,2.94168281555176,0.156807482242584,17.0699996948242,387.035797119141,0.0,-0.028880937024951,18.9847679138184,0.0,1.0,-0.0642595514655113,49.1483688354492,0.0177376549690962,9.44112300872803,652.02001953125,5.51050281524658,30.6069774627686
InChI%3D1S%2FC6H11BrO%2Fc7-5-6-3-1-2-4-8-6%2Fh6H%2C1-5H2,3.11111116409302,1.79999995231628,0.0,0.0,427.403930664062,438.240386962891,2.0,60.0,52.0325584411621,3.04182171821594,0.201386258006096,9.22999954223633,144.529846191406,0.0,-0.0879903137683868,14.3168592453003,0.0,0.0,-0.0628165900707245,20.8467426300049,0.0685847923159599,6.48509359359741,305.019989013672,4.22960424423218,14.3053512573242
InChI%3D1S%2FC2H8N2%2Fc1-4%282%293%2Fh3H2%2C1-2H3,1.33333337306976,,0.0,0.0,103.269302368164,84.2656784057617,0.0,9.0,4.71997594833374,0.0,0.0596734099090099,29.2600002288818,0.0,1.0,-0.0337235257029533,3.69235849380493,0.0,0.0,0.0038868214469403,0.0,0.0,3.02456378936768,109.019996643066,1.15262603759766,0.0
InChI%3D1S%2FC10H10O%2Fc1-3-10%282%2C11%299-7-5-4-6-8-9%2Fh1%2C4-8%2C11H%2C2H3,3.59999990463257,2.21453285217285,0.0,0.0,574.026794433594,633.110595703125,1.0,99.0,11.7744693756104,3.53277564048767,0.0841167643666267,20.2299995422363,403.102691650391,,-0.0306191369891167,11.3320922851562,,0.0,-0.0113081112504005,14.9962759017944,1.08727454062318e-05,6.41131544113159,331.010009765625,3.42296552658081,9.66418361663818
InChI%3D1S%2FC12H22O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh3-10H2%2C1-2H3,11.484375,11.324444770813,0.0,2.0,617.683654785156,611.20849609375,4.0,288.0,19.0978755950928,5.05460739135742,0.541708528995514,52.5999984741211,540.671936035156,0.0,-0.319130003452301,16.9925518035889,0.0,0.0,0.159650325775146,17.6567363739014,-0.0796636641025543,10.2898473739624,1129.0400390625,6.01516723632812,16.6567363739014
InChI%3D1S%2FC13H10O2%2Fc14-10-11-6-8-13%289-7-11%2915-12-4-2-1-3-5-12%2Fh1-10H,5.91499996185303,3.5,1.0,0.0,782.235107421875,869.837524414062,0.0,240.0,16.5489387512207,11.2071380615234,0.254161566495895,26.2999992370605,682.738464355469,,-0.10690625756979,16.9962768554688,,11.0,-0.025341933593154,19.9925518035889,0.018451664596796,8.08999919891357,466.019989013672,4.66467666625977,14.3283681869507
InChI%3D1S%2FC9H18O2%2Fc1-2-3-4-5-6-7-8-9%2810%2911%2Fh2-8H2%2C1H3%2C%28H%2C10%2C11%29,8.10000038146973,10.0,0.0,1.0,436.058807373047,418.575042724609,1.0,139.0,12.5489377975464,2.07099652290344,0.191857397556305,37.2999992370605,282.629791259766,0.0,-0.0930832847952843,10.6641836166382,0.0,0.0,0.00166334968525916,8.66418361663818,-0.00427390495315194,7.30520915985107,674.02001953125,4.48839092254639,7.66418409347534
InChI%3D1S%2FC5H12N2%2Fc1-5-4-6-2-3-7-5%2Fh5-7H%2C2-4H2%2C1H3,2.34375,1.5,0.0,0.0,311.625305175781,321.555725097656,4.0,45.0,7.71997594833374,1.65096366405487,0.136016860604286,24.0599994659424,36.9691848754883,0.0,-0.0657647103071213,7.66474103927612,0.0,0.0,-0.0698919892311096,5.52617311477661,0.0654624551534653,4.69867038726807,319.019989013672,2.83493375778198,1.0
InChI%3D1S%2FC7H8O2%2Fc1-9-7-4-2-6%288%293-5-7%2Fh2-5%2C8H%2C1H3,3.23966932296753,2.0,0.0,0.0,366.640869140625,391.148651123047,0.0,77.0,10.5489377975464,5.65685415267944,0.205934926867485,29.4599990844727,137.953765869141,,-0.100861392915249,9.99627590179443,,6.0,0.0023791769053787,10.3283681869507,-0.00613918621093035,5.16486310958862,217.020004272461,2.65734648704529,4.66418409347534
InChI%3D1S%2FC13H11NO%2Fc15-11-14%2812-7-3-1-4-8-12%2913-9-5-2-6-10-13%2Fh1-11H,5.91499996185303,2.98224854469299,1.0,0.0,891.723876953125,1008.93151855469,0.0,194.0,16.1344566345215,9.06131935119629,0.194485813379288,20.3099994659424,989.300842285156,,-0.144476518034935,16.8306484222412,,12.0,0.0687392055988312,21.3289241790771,-0.00953247118741274,8.20631504058838,519.02001953125,4.76248216629028,19.660737991333
InChI%3D1S%2FC6H13NO2%2Fc8-4-1-7-2-5-9-6-3-7%2Fh8H%2C1-6H2,3.92000007629395,2.38016533851624,0.0,0.0,370.242767333984,389.223419189453,6.0,81.0,10.9089260101318,0.0,0.366603791713715,32.7000007629395,168.480224609375,1.0,-0.185292974114418,10.4948320388794,0.0,0.0,-0.176175087690353,9.10693168640137,0.261632174253464,5.54531621932983,412.029998779297,3.34226131439209,5.99627590179443
InChI%3D1S%2FC4H11N%2Fc1-3-5-4-2%2Fh5H%2C3-4H2%2C1-2H3,4.0,4.0,0.0,0.0,153.893508911133,128.948272705078,4.0,24.0,5.35998821258545,0.0,0.0641189962625504,12.0299997329712,23.8931541442871,0.0,-0.035101056098938,4.33237028121948,0.0,0.0,-0.000969520420767367,2.0,0.00359972799196839,3.91421365737915,205.009994506836,2.12132024765015,1.0
InChI%3D1S%2FC3H7ClO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2H2%2C1H3,2.25,4.0,0.0,0.0,160.477310180664,141.305999755859,2.0,19.0,13.4872226715088,1.0,0.133770808577538,20.2299995422363,0.0,0.0,-0.0292726382613182,6.28382921218872,1.0,0.0,-0.066565178334713,6.88372325897217,0.0289524141699076,3.8655641078949,101.019996643066,2.04558110237122,0.0
InChI%3D1S%2FC11H13NO%2Fc1-12%282%2911-7-5-10%286-8-11%294-3-9-13%2Fh3-9H%2C1-2H3%2Fb4-3-,5.671875,3.70370364189148,3.0,0.0,708.262084960938,767.863159179688,0.0,173.0,14.1344566345215,7.17834424972534,0.2192153185606,20.3099994659424,567.505798339844,,-0.110812060534954,13.8306474685669,,7.0,-0.00191934884060174,15.6644620895386,0.00298407627269626,7.89691400527954,520.02001953125,4.13044548034668,11.4982776641846
InChI%3D1S%2FC9H17N%2Fc1-2-3-4-5-6-7-8-9-10%2Fh2-8H2%2C1H3,9.0,9.14285755157471,0.0,0.0,402.924194335938,380.191986083984,1.0,122.0,10.3599882125854,0.0,0.09846381098032,23.7900009155273,242.073608398438,0.0,-0.0162158533930779,9.16618537902832,0.0,0.0,-0.0282709784805775,7.16618537902832,-0.00442190608009696,6.8969612121582,586.010009765625,4.28426694869995,6.16618537902832
InChI%3D1S%2FC6H10Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh5-6H%2C1-4H2%2Ft5-%2C6%3F%2Fm1%2Fs1,2.51999998092651,1.48760330677032,0.0,0.0,498.044982910156,534.559753417969,0.0,54.0,23.4255065917969,4.29827976226807,0.0880997404456139,0.0,93.9672698974609,0.0,-0.0181152038276196,11.9034748077393,2.0,0.0,-0.0434028655290604,23.519702911377,0.0181152038276196,6.25091457366943,268.019989013672,3.9591372013092,5.90347480773926
InChI%3D1S%2FC8H9NO2%2Fc1-6%2810%299-7-2-4-8%2811%295-3-7%2Fh2-5%2C11H%2C1H3%2C%28H%2C9%2C10%29,4.13265323638916,3.26530623435974,0.0,1.0,492.451721191406,529.390014648438,1.0,115.0,12.9089260101318,6.29469060897827,0.186470657587051,52.8199996948242,331.091003417969,,-0.090660572052002,11.9965543746948,,6.0,0.0124858040362597,12.3286466598511,-0.00854060240089893,6.15104198455811,290.029998779297,3.21579432487488,9.16246128082275
InChI%3D1S%2FC5H10Cl2%2Fc6-4-2-1-3-5-7%2Fh1-5H2,6.0,6.0,0.0,0.0,314.575714111328,283.869598388672,2.0,54.0,22.4255065917969,0.0,0.0881138369441032,0.0,125.920036315918,0.0,-0.0356913544237614,9.90347480773926,2.0,0.0,-0.00647038081660867,7.90347480773926,0.00551068084314466,5.80332088470459,214.020004272461,3.60356736183167,6.90347480773926
InChI%3D1S%2FC4H6Cl2%2Fc1-2-4%286%293-5%2Fh2%2C4H%2C1%2C3H2,3.20000004768372,3.0,1.0,0.0,292.715423583984,272.423522949219,1.0,29.0,21.4255065917969,2.0,0.0995632782578468,0.0,31.3406753540039,0.0,-0.0247477497905493,8.90347480773926,2.0,1.0,-0.0502453856170177,15.6162281036377,0.0247305855154991,4.83670091629028,91.0199966430664,2.60626721382141,2.95173740386963
InChI%3D1S%2FC5H4ClNO%2Fc6-4-1-2-5%288%297-3-4%2Fh1-3H%2C%28H%2C7%2C8%29,2.51999998092651,1.79999995231628,0.0,0.0,349.575714111328,370.606842041016,0.0,58.0,16.8472099304199,4.24264049530029,0.166302517056465,33.1199989318848,74.6244888305664,0.0,-0.094686470925808,10.6161994934082,1.0,3.0,0.0145000005140901,12.2243795394897,0.020989254117012,4.76037120819092,88.0299987792969,2.47171783447266,4.28382921218872
InChI%3D1S%2FC4H6O%2Fc1-2-3-4-5%2Fh1%2C5H%2C3-4H2,4.0,4.0,0.0,0.0,116.942230224609,99.5531692504883,1.0,24.0,5.77446889877319,0.0,0.10556672513485,20.2299995422363,15.4492664337158,0.0,-0.028407771140337,4.33209180831909,0.0,0.0,-0.0412524342536926,2.33209204673767,0.0137354787439108,2.93877744674683,80.0100021362305,1.45845627784729,1.33209192752838
InChI%3D1S%2FC6H6ClN%2Fc1-5-3-2-4-6%287%298-5%2Fh2-4H%2C1H3,2.51999998092651,1.79999995231628,0.0,0.0,392.147521972656,414.675811767578,1.0,54.0,16.0727424621582,3.30192732810974,0.102226622402668,12.8900003433228,116.230491638184,0.0,-0.0610577873885632,10.2841081619263,1.0,4.0,0.00928178243339062,11.0696601867676,0.0059094768948853,5.31315803527832,140.020004272461,2.75817728042603,6.90347480773926
InChI%3D1S%2FC9H7N%2Fc1-2-6-9-8%284-1%295-3-7-10-9%2Fh1-7H,4.88842964172363,2.76543211936951,0.0,1.0,541.212829589844,610.684143066406,1.0,217.0,23.7566547393799,9.28654956817627,0.160057216882706,12.8900003433228,286.402221679688,0.0,-0.0828894302248955,21.1112442016602,,5.0,0.0397389568388462,22.9952640533447,-0.0335560068488121,5.48866558074951,415.059997558594,3.26449775695801,20.3326797485352
InChI%3D1S%2FC10H14O%2Fc1-10%282%2C3%298-4-6-9%2811%297-5-8%2Fh4-7%2C11H%2C1-3H3,3.1640625,2.5,0.0,0.0,621.145935058594,685.753173828125,3.0,99.0,11.7744693756104,5.65685415267944,0.0558812282979488,20.2299995422363,406.163848876953,,-0.0179858915507793,11.3320922851562,,5.0,-0.0117854103446007,13.6641836166382,-0.00129163509700447,7.25661468505859,515.010009765625,3.79497408866882,8.33209228515625
InChI%3D1S%2FC6H12O3%2Fc1-3-8-4-5-9-6%282%297%2Fh3-5H2%2C1-2H3,6.125,8.0,0.0,1.0,255.379318237305,238.723480224609,5.0,87.0,11.3234071731567,0.965489387512207,0.454492509365082,35.5299987792969,141.299301147461,0.0,-0.253198981285095,9.66045951843262,0.0,0.0,-0.0359141528606415,7.10656118392944,0.155779883265495,5.84606504440308,328.029998779297,2.98138046264648,5.99627590179443
InChI%3D1S%2FC7H8N2O%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4H%2C8H2%2C%28H2%2C9%2C10%29,3.40828394889832,1.99111115932465,0.0,1.0,490.016387939453,536.364807128906,0.0,76.0,11.4944448471069,5.55315780639648,0.115811832249165,70.0999984741211,292.952880859375,,-0.0546653680503368,10.6644620895386,,5.0,0.0152388690039515,13.4951105117798,-0.0430179908871651,5.33396482467651,234.029998779297,2.83963227272034,10.0761938095093
InChI%3D1S%2FC11H17O3P%2Fc1-3-13-15%2812%2C14-4-2%2910-11-8-6-5-7-9-11%2Fh5-9H%2C3-4%2C10H2%2C1-2H3,6.55401659011841,4.57142877578735,0.0,0.0,601.544189453125,648.765014648438,5.0,185.0,22.9738216400146,4.14645862579346,0.412769913673401,45.3400001525879,650.064086914062,,-0.308421969413757,24.5487785339355,,5.0,0.188202619552612,26.6400032043457,-0.0927392691373825,9.40397262573242,814.039978027344,5.55237483978271,24.4785995483398
InChI%3D1S%2FC6H14O%2Fc1-5%282%297-6%283%294%2Fh5-6H%2C1-4H3,3.06122446060181,6.0,0.0,0.0,250.831970214844,235.709167480469,4.0,38.0,7.77446889877319,0.0,0.159664884209633,9.22999954223633,115.01490020752,0.0,-0.0676874592900276,6.66418409347534,0.0,0.0,-0.0312090422958136,4.0,0.0148746417835355,5.56294870376587,358.010009765625,2.78080558776855,4.0
InChI%3D1S%2FC7H7NO2.ClH%2Fc9-7%2810%296-8-4-2-1-3-5-8%3B%2Fh1-5H%2C6H2%3B1H,5.625,4.44444465637207,0.0,1.0,384.123138427734,403.256988525391,3.0,-1474836480.0,20.6216793060303,2.00414514541626,0.380399882793427,40.1300010681152,213.443450927734,0.0,-0.199464559555054,11.1627397537231,0.0,0.0,-0.108492955565453,10.2731170654297,0.192170277237892,6.54334783554077,251.039993286133,3.41117024421692,8.32836818695068
InChI%3D1S%2FC3H6Cl2%2Fc4-2-1-3-5%2Fh1-3H2,4.0,4.0,0.0,0.0,200.150161743164,170.222457885742,2.0,24.0,20.4255065917969,0.0,0.0903814658522606,0.0,26.7819194793701,0.0,-0.0295781865715981,7.90347480773926,2.0,0.0,0.00195493409410119,5.90347480773926,-0.0432625934481621,4.38910722732544,80.0199966430664,2.60356736183167,8.71275329589844
InChI%3D1S%2FC6H5NO3%2Fc8-6-4-2-1-3-5%286%297%289%2910%2Fh1-4%2C8H,3.40828394889832,1.99111115932465,0.0,0.0,369.583862304688,406.441741943359,0.0,76.0,12.6833953857422,4.29827976226807,0.124826036393642,54.3699989318848,197.748870849609,,0.00100652617402375,11.6052093505859,,6.0,-0.0434985980391502,14.8783884048462,-0.0589735992252827,5.02032470703125,135.039993286133,2.6397123336792,11.3755836486816
InChI%3D1S%2FC7H14O%2Fc1-3-4-5-6-7%282%298%2Fh3-6H2%2C1-2H3,5.14285707473755,7.19999980926514,0.0,1.0,297.102661132812,277.687622070312,2.0,65.0,8.77446937561035,1.80720400810242,0.121041655540466,17.0699996948242,139.993743896484,0.0,-0.0234891343861818,7.33209180831909,0.0,1.0,-0.0351925380527973,5.33209180831909,-0.00172985868994147,5.73667526245117,385.010009765625,3.26478433609009,4.33209180831909
InChI%3D1S%2FC6H4Cl2%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4H,2.51999998092651,1.48760330677032,0.0,0.0,465.98779296875,499.026611328125,0.0,54.0,23.4255065917969,4.29827976226807,0.0556336343288422,0.0,88.9577713012695,0.0,-0.0115326186642051,11.9034748077393,,6.0,-0.0274435672909021,23.519702911377,0.0115326186642051,5.57718801498413,88.0199966430664,2.96124362945557,5.90347480773926
InChI%3D1S%2FC4H10O%2Fc1-2-3-4-5%2Fh5H%2C2-4H2%2C1H3,4.0,4.0,0.0,0.0,136.439117431641,115.504119873047,2.0,24.0,5.77446889877319,0.0,0.0834003686904907,20.2299995422363,18.4910640716553,0.0,-0.0336307398974895,4.33209180831909,0.0,0.0,-0.00744548672810197,2.33209204673767,-0.000602977932430804,3.5685338973999,176.009994506836,2.02333450317383,1.33209192752838
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InChI%3D1S%2FC5H10O%2Fc1-3-5%286%294-2%2Fh3-4H2%2C1-2H3,3.20000004768372,3.0,0.0,1.0,186.413360595703,168.843612670898,2.0,29.0,6.77446889877319,2.0,0.119878880679607,17.0699996948242,25.5056571960449,0.0,-0.0240364763885736,5.33209180831909,0.0,1.0,-0.0320155173540115,4.66418409347534,-0.00395995611324906,4.32246208190918,195.009994506836,2.32544445991516,1.0
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InChI%3D1S%2FC5H8O2%2Fc1-4%286%293-5%282%297%2Fh3H2%2C1-2H3,3.06122446060181,6.0,0.0,2.0,206.188735961914,195.420120239258,2.0,38.0,8.54893779754639,2.0,0.254677981138229,34.1399993896484,84.0774383544922,0.0,-0.0295709408819675,6.66418409347534,0.0,2.0,-0.0769086703658104,4.66418409347534,-0.0708061456680298,4.52360343933105,154.020004272461,2.11535501480103,5.43865299224854
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InChI%3D1S%2FC6H15N%2Fc1-2-3-4-5-6-7%2Fh2-7H2%2C1H3,6.0,6.0,0.0,0.0,266.808227539062,240.595443725586,2.0,54.0,7.35998821258545,0.0,0.0296331718564034,26.0200004577637,105.439064025879,0.0,-0.0120891109108925,6.16618537902832,0.0,0.0,-0.00252518872730434,4.16618537902832,-0.000196016044355929,5.11288404464722,399.010009765625,3.11535501480103,3.16618514060974
InChI%3D1S%2FC20H30O2%2Fc1-5-18%282%2912-9-15-14%2813-18%297-8-16-19%2815%2C3%2910-6-11-20%2816%2C4%2917%2821%2922%2Fh5%2C7%2C15-16H%2C1%2C6%2C8-13H2%2C2-4H3%2C%28H%2C21%2C22%29%2Ft15-%2C16%2B%2C18-%2C19%2B%2C20%2B%2Fm0%2Fs1,5.52268266677856,2.51239681243896,2.0,2.0,1986.7763671875,2449.72509765625,3.0,352.0,23.5489387512207,12.8106775283813,0.194829627871513,37.2999992370605,3418.43774414062,0.0,-0.0969144254922867,24.6641845703125,0.0,2.0,0.0143301393836737,47.9925537109375,-0.00477427337318659,14.3217172622681,2454.02001953125,8.81054210662842,41.9925537109375
InChI%3D1S%2FC6H2Cl4O2%2Fc7-1-2%288%294%2810%296%2812%295%2811%293%281%299%2Fh11-12H,3.3950617313385,1.5625,0.0,0.0,879.179260253906,1014.87487792969,0.0,102.0,44.3999519348145,0.0,0.26345294713974,40.4599990844727,663.156982421875,0.0,-0.0026102380361408,20.471134185791,,6.0,-0.131546303629875,67.7189712524414,-0.06011813133955,8.4300012588501,64.0599975585938,4.21500062942505,47.624584197998
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InChI%3D1S%2FC9H12O%2Fc1-6-4-5-7%282%299%2810%298%286%293%2Fh4-5%2C10H%2C1-3H3,2.93877553939819,1.55017304420471,0.0,0.0,540.327697753906,596.320495605469,3.0,76.0,10.7744693756104,4.29827976226807,0.0553658790886402,20.2299995422363,262.988006591797,,-0.0235875025391579,10.3320922851562,,3.0,0.00337889976799488,15.3283681869507,-0.00384702370502055,6.6019139289856,394.010009765625,3.38429045677185,6.66418409347534
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InChI%3D1S%2FC6H6O%2Fc7-6-4-2-1-3-5-6%2Fh1-5%2C7H,2.34375,1.5,0.0,0.0,270.770050048828,280.435668945312,0.0,45.0,7.77446889877319,3.04182171821594,0.0549920089542866,20.2299995422363,28.9534301757812,,-0.0175801925361156,7.33209180831909,,6.0,-0.00918847601860762,5.66418409347534,-0.000699272553902119,3.83396482467651,127.01000213623,2.13429045677185,1.33209192752838
InChI%3D1S%2FC15H26O%2Fc1-6-15%285%2C16%2912-8-11-14%284%2910-7-9-13%282%293%2Fh6%2C9%2C11%2C16H%2C1%2C7-8%2C10%2C12H2%2C2-5H3%2Fb14-11%2B,8.14404392242432,9.953125,3.0,2.0,919.804077148438,943.68994140625,4.0,254.0,16.7744693756104,4.95931768417358,0.0848287791013718,20.2299995422363,787.005798339844,0.0,-0.022271515801549,15.3320922851562,0.0,3.0,-0.0212020892649889,16.6641845703125,-0.00853828620165586,11.2147979736328,1441.01000976562,6.02148389816284,13.3320922851562
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InChI%3D1S%2FC6H10%2Fc1-5%282%296%283%294%2Fh1%2C3H2%2C2%2C4H3,2.22222232818604,3.0,0.0,2.0,265.777587890625,249.354232788086,2.0,24.0,6.0,0.0,0.00322314188815653,0.0,0.0,0.0,-0.000661304569803178,5.0,0.0,0.0,-0.00161157094407827,4.0,0.000661304569803178,4.41421365737915,195.0,1.95710682868958,0.0
InChI%3D1S%2FC4H5NO%2Fc1-4-2-6-3-5-4%2Fh2-3H%2C1H3,1.63265311717987,0.979591846466064,0.0,0.0,207.107940673828,214.032730102539,2.0,29.0,7.13445711135864,1.41421353816986,0.239799708127975,26.0300006866455,0.0,0.0,-0.177006289362907,6.99655437469482,0.0,0.0,0.0592698305845261,2.33209204673767,-0.00216339901089668,3.8998122215271,195.020004272461,2.20517730712891,0.0
InChI%3D1S%2FC14H23NO4%2Fc1-16-7-5-6-15-10-11-8-12%2817-2%2914%2819-4%2913%289-11%2918-3%2Fh8-9%2C15H%2C5-7%2C10H2%2C1-4H3,9.83364868164062,5.47919130325317,0.0,0.0,978.4990234375,1075.9560546875,3.0,347.0,22.4578647613525,7.54479265213013,0.708250761032104,48.9500007629395,1240.61547851562,0.0,-0.404155343770981,21.989107131958,,5.0,-0.0678271874785423,30.3721370697021,0.195240318775177,12.1161212921143,1422.05004882812,6.24940156936646,29.649133682251
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-1-3-7%284-2-6%298%2810%2911%2Fh1-5H,4.13265323638916,2.5,1.0,0.0,428.495727539062,472.4013671875,0.0,113.0,13.6833953857422,6.59753942489624,0.194561034440994,51.2099990844727,244.188049316406,,-0.0550956837832928,12.6052093505859,,5.0,-0.0229310318827629,15.3249225616455,0.00309319095686078,5.55870962142944,146.039993286133,2.93449974060059,10.1587371826172
InChI%3D1S%2FC8H10%2Fc1-2-8-6-4-3-5-7-8%2Fh3-7H%2C2H2%2C1H3,3.11111116409302,1.79999995231628,0.0,0.0,380.579162597656,395.764465332031,1.0,60.0,8.0,3.96540641784668,0.00121357454918325,0.0,118.681030273438,,-0.000279268540907651,8.0,,5.0,-0.000278649618849158,7.0,-4.63812102680095e-05,5.09385824203491,268.0,2.97134375572205,3.0
InChI%3D1S%2FC6H12O%2Fc1-2-3-4-5-6-7%2Fh3-4%2C7H%2C2%2C5-6H2%2C1H3%2Fb4-3-,6.0,6.0,2.0,0.0,251.791549682617,227.925369262695,2.0,54.0,7.77446889877319,0.0,0.0898816660046577,20.2299995422363,96.9955673217773,0.0,-0.0312512777745724,6.33209180831909,0.0,2.0,-0.0216246005147696,4.33209180831909,0.00188035704195499,4.7232346534729,282.010009765625,2.67316436767578,3.33209204673767
InChI%3D1S%2FC6H12ClN.ClH%2Fc7-3-6-8-4-1-2-5-8%3B%2Fh1-6H2%3B1H,4.83950614929199,2.88000011444092,0.0,0.0,409.889038085938,418.554473876953,4.0,-1179869184.0,24.7854957580566,0.0,0.141942262649536,3.24000000953674,174.441711425781,1.0,-0.0716133192181587,10.4502935409546,1.0,0.0,-0.044579342007637,7.44227266311646,0.0684031695127487,7.04849243164062,369.029998779297,3.75046706199646,7.90347480773926
InChI%3D1S%2FC3H9NO%2Fc1-3%285%292-4%2Fh3%2C5H%2C2%2C4H2%2C1H3,2.25,4.0,0.0,0.0,135.562606811523,119.192932128906,2.0,19.0,6.13445711135864,1.0,0.11703085154295,46.25,0.0,0.0,-0.0255871210247278,4.49827718734741,0.0,0.0,-0.0567383207380772,2.719651222229,0.0238100159913301,3.30902099609375,149.020004272461,1.65204572677612,0.0
InChI%3D1S%2FC8H14%2Fc1-7%282%295-6-8%283%294%2Fh5-6H%2C1-4H3,3.9375,7.19999980926514,2.0,2.0,387.452789306641,369.910003662109,4.0,56.0,8.0,2.82842707633972,0.00670999940484762,0.0,185.932998657227,0.0,-0.00372301391325891,7.0,0.0,2.0,0.00121886190026999,5.0,0.000971426081378013,6.154700756073,385.0,2.91068363189697,4.0
InChI%3D1S%2FC6H4Cl2O2%2Fc7-3-1-5%289%296%2810%292-4%283%298%2Fh1-2%2C9-10H,2.93877553939819,1.75,0.0,0.0,558.199890136719,620.203002929688,0.0,80.0,26.9744453430176,5.65685415267944,0.181664764881134,40.4599990844727,259.969329833984,0.0,-0.0240414384752512,14.5676584243774,,6.0,-0.0577391237020493,30.6225395202637,-0.0239803940057755,6.31691455841064,106.040000915527,3.23580765724182,16.4316291809082
InChI%3D1S%2FC9H13N%2Fc1-3-10-9-6-4-5-8%282%297-9%2Fh4-7%2C10H%2C3H2%2C1-2H3,4.0,2.65088748931885,0.0,0.0,519.255737304688,551.062561035156,3.0,92.0,10.3599882125854,5.67623996734619,0.0506902299821377,12.0299997329712,322.82080078125,,-0.025633567944169,10.3323707580566,,5.0,-0.00412892922759056,10.3323707580566,0.0080105010420084,6.51650762557983,439.010009765625,3.63202738761902,7.33237028121948
InChI%3D1S%2FC14H26O4%2Fc1-3-17-13%2815%2911-9-7-5-6-8-10-12-14%2816%2918-4-2%2Fh3-12H2%2C1-2H3,13.4320983886719,13.2871971130371,0.0,2.0,746.705932617188,741.867126464844,4.0,388.0,21.0978755950928,5.08435297012329,0.53695148229599,52.5999984741211,668.157836914062,0.0,-0.333634793758392,18.9925518035889,0.0,0.0,0.117190361022949,18.9925518035889,-0.0435490682721138,11.7040605545044,1543.0400390625,7.01516723632812,17.9925518035889
InChI%3D1S%2FC3H2N2%2Fc4-2-1-3-5%2Fh1H2,4.0,4.0,0.0,0.0,88.4239807128906,75.6592254638672,0.0,24.0,5.71997594833374,0.0,0.231628805398941,47.5800018310547,10.7764472961426,0.0,-0.0080125154927373,4.33237028121948,0.0,0.0,-0.100561283528805,2.33237051963806,-0.0751581862568855,2.60153388977051,16.0200004577637,1.15432035923004,1.35998809337616
InChI%3D1S%2FC10H14O%2Fc11-10-8-2-6-1-7%284-8%295-9%2810%293-6%2Fh6-9H%2C1-5H2,2.02500009536743,0.816326558589935,0.0,1.0,735.814514160156,905.466735839844,0.0,101.0,11.7744693756104,13.6409406661987,0.117957569658756,17.0699996948242,285.347045898438,0.0,-0.025341572239995,13.3320922851562,0.0,1.0,-0.0262378212064505,17.3283672332764,-0.00696497270837426,6.75318336486816,619.010009765625,4.86395740509033,5.66418409347534
InChI%3D1S%2FC6H4ClNO2%2Fc7-5-2-1-3-6%284-5%298%289%2910%2Fh1-4H,3.40828394889832,2.28571438789368,0.0,0.0,441.793731689453,482.695373535156,0.0,80.0,19.6216793060303,5.11154460906982,0.0840796306729317,34.1399993896484,231.102996826172,,-0.00257960730232298,13.2248544692993,,6.0,-0.00837613362818956,16.5642127990723,-0.0256409123539925,5.70700454711914,106.040000915527,2.97706913948059,12.8885631561279
InChI%3D1S%2FC6H5ClN2O2%2Fc7-5-3-4%289%2810%2911%291-2-6%285%298%2Fh1-3H%2C8H2,3.59999990463257,2.21453285217285,0.0,0.0,527.329528808594,586.346557617188,0.0,99.0,20.98166847229,5.85380077362061,0.103906683623791,60.1599998474121,300.232696533203,,-0.00255766417831182,14.3910398483276,,6.0,-0.0188367776572704,22.3388557434082,-0.0094991372898221,6.20700454711914,146.050003051758,3.18241095542908,14.0547485351562
InChI%3D1S%2FC2H5NO%2Fc1-2-3-4%2Fh2%2C4H%2C1H3,3.0,4.0,1.0,0.0,73.0121459960938,56.7171516418457,1.0,14.0,5.13445711135864,0.0,0.0278645977377892,32.5900001525879,0.0,0.0,0.0015789350727573,3.719651222229,0.0,0.0,-0.0120510468259454,1.33209192752838,-0.00346018653362989,2.47177743911743,52.0200004577637,1.03554916381836,0.0
InChI%3D1S%2FC7H5ClO2%2Fc8-6-1-2-7%2810%295%283-6%294-9%2Fh1-4%2C10H,3.40828394889832,1.99111115932465,1.0,0.0,493.759979248047,543.41748046875,0.0,80.0,19.2616920471191,7.48569059371948,0.22220940887928,37.2999992370605,257.094512939453,,-0.068333700299263,12.6159210205078,,5.0,0.0103888707235456,17.5639343261719,-0.0687914490699768,5.79875659942627,135.029998779297,3.05296468734741,12.674220085144
InChI%3D1S%2FC10H23N%2Fc1-2-3-4-5-6-7-8-9-10-11%2Fh2-11H2%2C1H3,10.0,10.0,0.0,0.0,497.798522949219,470.896453857422,2.0,150.0,11.3599882125854,0.0,0.0296331718564034,26.0200004577637,324.249298095703,0.0,-0.0120891109108925,10.1661853790283,0.0,0.0,-0.00252518872730434,8.16618537902832,-0.000196016044355929,7.94131135940552,979.010009765625,5.11535501480103,7.16618537902832
InChI%3D1S%2FC8H14O%2Fc1-3-5-6-7-8%289%294-2%2Fh2%2C8-9H%2C3%2C5-7H2%2C1H3,6.125,5.87755107879639,0.0,0.0,348.017974853516,333.520843505859,1.0,85.0,9.77446937561035,2.64805960655212,0.094791166484356,20.2299995422363,188.75129699707,0.0,-0.0441078767180443,8.33209228515625,0.0,0.0,-0.00416907155886292,7.66418409347534,0.000961046782322228,5.9303412437439,412.010009765625,3.45090413093567,5.33209180831909
InChI%3D1S%2FC13H29N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13-14%2Fh2-14H2%2C1H3,13.0,13.0909090042114,0.0,0.0,672.7998046875,645.845764160156,2.0,254.0,14.3599882125854,0.0,0.0296331718564034,26.0200004577637,498.20947265625,0.0,-0.0120891109108925,13.1661853790283,0.0,0.0,-0.00252518872730434,11.1661853790283,-0.000196016044355929,10.0626316070557,1582.01000976562,6.61535501480103,10.1661853790283
InChI%3D1S%2FC12H9NO3%2Fc14-13%2815%2910-6-8-12%289-7-10%2916-11-4-2-1-3-5-11%2Fh1-9H,6.07438039779663,3.76923084259033,0.0,0.0,776.751037597656,870.105224609375,0.0,259.0,18.6833953857422,10.1704950332642,0.17431016266346,43.3699989318848,720.509521484375,0.0,-0.0481340959668159,18.9373016357422,,12.0,-0.0235756859183311,22.989107131958,-0.00190581427887082,8.36811065673828,436.040008544922,4.72905445098877,17.1587371826172
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InChI%3D1S%2FC4H11N%2Fc1-2-3-4-5%2Fh2-5H2%2C1H3,4.0,4.0,0.0,0.0,156.73908996582,132.316009521484,2.0,24.0,5.35998821258545,0.0,0.0296331718564034,26.0200004577637,22.8305397033691,0.0,-0.0120891099795699,4.16618537902832,0.0,0.0,-0.0025251773186028,2.16618514060974,-0.000195963642909192,3.69867062568665,205.009994506836,2.11535501480103,1.16618525981903
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InChI%3D1S%2FC2H3Cl2NO%2Fc3-1%284%292%285%296%2Fh1H%2C%28H2%2C5%2C6%29,2.22222232818604,3.0,0.0,1.0,243.511444091797,232.625213623047,1.0,24.0,22.559965133667,0.0,0.221600770950317,44.0800018310547,0.0,0.0,-0.0728827565908432,9.40175247192383,2.0,0.0,-0.110800169408321,14.748517036438,0.0728825405240059,4.29235076904297,34.0400009155273,2.07158923149109,0.0
InChI%3D1S%2FC6H13NO%2Fc1-5-3-7-4-6%282%298-5%2Fh5-7H%2C3-4H2%2C1-2H3,2.51999998092651,1.79999995231628,0.0,0.0,346.684783935547,364.844573974609,4.0,54.0,9.13445663452148,2.30940103530884,0.237268537282944,21.2600002288818,106.41577911377,0.0,-0.104425899684429,8.99655437469482,0.0,0.0,-0.124974563717842,7.88583660125732,0.101698681712151,5.47716236114502,385.019989013672,3.14970850944519,3.0
InChI%3D1S%2FC8H19N%2Fc1-7%282%2C3%296-8%284%2C5%299%2Fh6%2C9H2%2C1-5H3,2.31952667236328,8.0,0.0,0.0,493.097991943359,513.050903320312,5.0,52.0,9.35998821258545,0.0,0.0251940470188856,26.0200004577637,373.756896972656,0.0,-0.00602218974381685,8.16618537902832,0.0,0.0,-0.00643761642277241,6.16618537902832,-0.000122557787108235,7.28445720672607,657.010009765625,3.49578189849854,9.49855613708496
InChI%3D1S%2FC8H8O3%2Fc1-11-8-4-6%285-9%292-3-7%288%2910%2Fh2-5%2C10H%2C1H3,4.13265323638916,2.21453285217285,1.0,0.0,477.889282226562,527.120422363281,0.0,101.0,13.3234071731567,7.06555128097534,0.351640582084656,46.5299987792969,319.019897460938,,-0.154692515730858,12.3283681869507,,5.0,-0.0545608550310135,16.7670211791992,0.0967643857002258,6.07311105728149,251.029998779297,3.09839057922363,10.9925518035889
InChI%3D1S%2FC8H8ClNO%2Fc1-6-7%289%293-2-4-8%286%2910-5-11%2Fh2-5H%2C1H3%2C%28H%2C10%2C11%29,4.13265323638916,2.21453285217285,1.0,0.0,610.031677246094,671.35546875,1.0,101.0,19.8472099304199,5.55315780639648,0.173288702964783,32.5900001525879,400.731109619141,,-0.121180921792984,13.6161994934082,,5.0,0.0598193369805813,20.6858596801758,-0.042984988540411,6.837721824646,251.029998779297,3.55096817016602,14.2243795394897
InChI%3D1S%2FC9H12%2Fc1-7-4-5-8%282%299%283%296-7%2Fh4-6H%2C1-3H3,2.72222232818604,1.70414197444916,0.0,0.0,487.7451171875,525.672973632812,3.0,67.0,9.0,5.85380077362061,0.00474509876221418,0.0,182.159240722656,,-0.000931941729504615,9.0,,3.0,-0.00120459171012044,10.0,-0.00050750479567796,6.23205089569092,369.0,3.23803377151489,4.0
InChI%3D1S%2FC7H12O2%2Fc1-4-7%288%299-5-6%282%293%2Fh4%2C6H%2C1%2C5H2%2C2-3H3,4.83950614929199,5.87755107879639,1.0,1.0,322.956390380859,311.298675537109,3.0,74.0,10.5489377975464,2.37841415405273,0.272491365671158,26.2999992370605,179.935165405273,0.0,-0.18455383181572,8.99627590179443,0.0,1.0,0.077339380979538,8.66045951843262,-0.0248608682304621,5.88541078567505,328.019989013672,2.95679569244385,5.33209180831909
InChI%3D1S%2FC8H16O2%2Fc1-3-4-5-6-7-10-8%282%299%2Fh3-7H2%2C1-2H3,7.11111116409302,9.14285755157471,0.0,1.0,359.117279052734,339.638153076172,3.0,111.0,11.5489377975464,1.34123075008392,0.270854264497757,26.2999992370605,217.366500854492,0.0,-0.165358111262321,9.99627590179443,0.0,0.0,0.0505840219557285,7.66418409347534,-0.0157026406377554,6.8520302772522,535.02001953125,3.90403032302856,6.66418409347534
InChI%3D1S%2FC6H4N2O4%2Fc9-7%2810%295-1-2-6%284-3-5%298%2811%2912%2Fh1-4H,4.296875,2.77777767181396,0.0,0.0,423.609893798828,473.367034912109,0.0,126.0,15.8178520202637,5.65685415267944,0.114684239029884,68.2799987792969,282.708404541016,,0.00378092029131949,14.5462341308594,,6.0,-0.0181348770856857,18.321475982666,0.00140373723115772,5.83682155609131,124.059997558594,2.99887752532959,12.9891061782837
InChI%3D1S%2FC3H6Br2%2Fc4-2-1-3-5%2Fh1-3H2,4.0,4.0,0.0,0.0,292.561614990234,246.932342529297,2.0,24.0,91.5161819458008,0.0,0.0603084452450275,0.0,41.9482917785645,0.0,-0.0199051816016436,15.3053512573242,0.0,0.0,0.00153926759958267,13.3053512573242,-0.0289087221026421,6.04924249649048,80.0199966430664,3.77746033668518,44.2580909729004
InChI%3D1S%2FC7H7NO%2Fc1-6%289%297-2-4-8-5-3-7%2Fh2-5H%2C1H3,3.23966932296753,2.0,0.0,1.0,382.354583740234,407.981964111328,1.0,69.0,10.1344566345215,4.29827976226807,0.203130811452866,29.9599990844727,168.444000244141,0.0,-0.0719456821680069,9.66446208953857,0.0,3.0,-0.0165916122496128,9.8303689956665,0.0193646661937237,5.16486310958862,184.020004272461,2.71453881263733,5.8303689956665
InChI%3D1S%2FC4H4O%2Fc1-2-4-5-3-1%2Fh1-4H,1.44000005722046,0.639999985694885,2.0,0.0,156.441818237305,156.167953491211,1.0,20.0,5.77446889877319,0.0,0.147537589073181,13.1400003433228,0.0,0.0,-0.0772636160254478,5.66418409347534,0.0,1.0,0.0034948168322444,0.0,0.0,2.97716236114502,101.01000213623,1.76595902442932,0.0
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%2C1-2H3,10.6875,7.02551031112671,0.0,2.0,971.58056640625,1044.66137695312,4.0,430.0,23.0978755950928,11.8791465759277,0.543782472610474,52.5999984741211,1061.470703125,0.0,-0.37078720331192,21.9925518035889,,4.0,0.163005366921425,28.9851036071777,-0.0435579419136047,12.1850347518921,1384.0400390625,7.12942743301392,25.9851036071777
InChI%3D1S%2FC9H7NO2%2Fc1-12-9%2811%298-4-2-7%286-10%293-5-8%2Fh2-5H%2C1H3,4.88888883590698,2.77777767181396,0.0,1.0,525.747924804688,577.1376953125,0.0,138.0,13.9089260101318,8.04132747650146,0.375940561294556,50.0900001525879,382.135833740234,,-0.224324896931648,13.1624612808228,,4.0,0.0857033133506775,16.9928302764893,-0.035259522497654,6.57311105728149,229.029998779297,3.3614706993103,11.660737991333
InChI%3D1S%2FC9H15NO6%2Fc1-4-14-7%2811%2910%288%2812%2915-5-2%299%2813%2916-6-3%2Fh4-6H2%2C1-3H3,9.0740737915039,5.77777767181396,0.0,3.0,588.899108886719,621.6357421875,6.0,177.0,21.0068016052246,2.83482241630554,0.890281796455383,82.1399993896484,803.0888671875,1.0,-0.734475255012512,18.4873828887939,0.0,0.0,0.798027396202087,26.4799346923828,-1.23931050300598,9.51802349090576,660.070007324219,4.88291120529175,34.788459777832
InChI%3D1S%2FC7H5F4N%2Fc8-4-1-2-6%2812%295%283-4%297%289%2C10%2911%2Fh1-3H%2C12H2,3.3950617313385,2.49307489395142,0.0,0.0,430.265991210938,487.8076171875,1.0,98.0,18.3681640625,5.85380077362061,0.34550267457962,26.0200004577637,336.720397949219,,-0.187499850988388,14.4933252334595,,5.0,0.0828855559229851,21.1528358459473,-0.0453797727823257,5.82125902175903,157.050003051758,3.03263783454895,20.3544292449951
InChI%3D1S%2FC7H5Cl2NO%2Fc8-4-1-2-5%287%2810%2911%296%289%293-4%2Fh1-3H%2C%28H2%2C10%2C11%29,3.59999990463257,2.21453285217285,0.0,1.0,667.420104980469,742.136169433594,0.0,95.0,27.559965133667,6.83080291748047,0.152803882956505,44.0800018310547,465.261535644531,,-0.0610834360122681,15.4017524719238,,5.0,0.0195788647979498,24.755241394043,-0.0640997514128685,6.94705104827881,146.039993286133,3.59553408622742,27.9870414733887
InChI%3D1S%2FC3H9N%2Fc1-2-3-4%2Fh2-4H2%2C1H3,3.0,4.0,0.0,0.0,106.089729309082,83.7223052978516,2.0,14.0,4.35998821258545,0.0,0.0296333432197571,26.0200004577637,0.0,0.0,-0.0120881423354149,3.16618514060974,0.0,0.0,-0.00252103852108121,1.16618525981903,-0.000207490578759462,2.99156379699707,132.009994506836,1.61535501480103,0.0
InChI%3D1S%2FC7H7ClO%2Fc1-5-4-6%289%292-3-7%285%298%2Fh2-4%2C9H%2C1H3,2.72222232818604,1.70414197444916,0.0,0.0,475.268951416016,516.411743164062,1.0,67.0,17.4872226715088,5.85380077362061,0.0804126188158989,20.2299995422363,164.402740478516,,-0.0270430836826563,11.2838296890259,,5.0,-0.00135584606323391,16.5193958282471,0.00203238637186587,5.81315803527832,184.020004272461,3.02858734130859,6.61592149734497
InChI%3D1S%2FC6H6N2O3%2Fc7-4-1-2-6%289%295%283-4%298%2810%2911%2Fh1-3%2C9H%2C7H2,3.59999990463257,2.21453285217285,0.0,0.0,444.764465332031,495.660827636719,0.0,89.0,14.0433835983276,5.85380077362061,0.141830280423164,80.3899993896484,293.870300292969,,0.00111918337643147,12.7713947296143,,6.0,-0.0298900306224823,17.2107582092285,-0.0702929496765137,5.52032470703125,179.050003051758,2.83907103538513,13.9017562866211
InChI%3D1S%2FC2H7NO%2Fc3-1-2-4%2Fh4H%2C1-3H2,3.0,4.0,0.0,0.0,81.9915924072266,65.1293182373047,2.0,14.0,5.13445711135864,0.0,0.127010121941566,46.25,0.0,0.0,-0.0337489172816277,3.49827718734741,0.0,0.0,-0.0580213516950607,1.55346596240997,0.0282652117311954,2.43877744674683,88.0199966430664,1.22447609901428,0.0
InChI%3D1S%2FC11H16O%2Fc1-11%282%2C12%299-8-10-6-4-3-5-7-10%2Fh3-7%2C12H%2C8-9H2%2C1-2H3,4.296875,4.59183692932129,0.0,0.0,637.036560058594,681.915161132812,2.0,133.0,12.7744693756104,4.44554471969604,0.0722743794322014,20.2299995422363,446.368988037109,,-0.0152219869196415,12.3320922851562,,5.0,-0.0169625096023083,11.3320922851562,-0.00777191715314984,7.74817848205566,652.010009765625,4.34139728546143,8.33209228515625
InChI%3D1S%2FC12H20O4%2Fc1-3-5-9-15-11%2813%297-8-12%2814%2916-10-6-4-2%2Fh7-8H%2C3-6%2C9-10H2%2C1-2H3,11.484375,11.324444770813,2.0,2.0,628.878173828125,623.559692382812,4.0,288.0,19.0978755950928,5.05460739135742,0.547123789787292,52.5999984741211,552.829406738281,0.0,-0.360617637634277,16.9925518035889,0.0,2.0,0.186753869056702,17.6567363739014,-0.0341979824006557,10.0303344726562,985.039978027344,5.71874380111694,16.6567363739014
InChI%3D1S%2FC12H27O4P%2Fc1-4-7-10-14-17%2813%2C15-11-8-5-2%2916-12-9-6-3%2Fh4-12H2%2C1-3H3,11.1111106872559,9.67901229858398,0.0,0.0,580.131408691406,571.311096191406,6.0,236.0,25.7482891082764,0.0,0.550389409065247,54.5699996948242,609.612976074219,0.0,-0.579319775104523,26.7372817993164,0.0,0.0,0.583196222782135,26.721622467041,-0.310027956962585,11.6681098937988,1577.05004882812,7.08333921432495,26.721622467041
InChI%3D1S%2FC10H14O%2Fc1-2-3-9-11-10-7-5-4-6-8-10%2Fh4-8H%2C2-3%2C9H2%2C1H3,5.625,3.78698229789734,0.0,0.0,498.759460449219,514.868774414062,2.0,135.0,11.7744693756104,3.94154000282288,0.142325967550278,9.22999954223633,316.722625732422,,-0.0705810636281967,11.6641836166382,,6.0,-0.0114163802936673,10.9962759017944,0.00818302296102047,6.91631984710693,515.010009765625,4.11058950424194,7.66418409347534
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%29,5.18559551239014,3.59183669090271,0.0,1.0,851.107299804688,937.197570800781,0.0,170.0,30.9199523925781,6.4474196434021,0.263285994529724,35.8300018310547,714.386352539062,1.0,-0.211180791258812,19.0664920806885,,6.0,0.164931923151016,35.3469047546387,-0.107838593423367,9.34147834777832,394.049987792969,4.66078186035156,19.508487701416
InChI%3D1S%2FC8H11N%2Fc1-3-8-5-4-7%282%299-6-8%2Fh4-6H%2C3H2%2C1-2H3,3.23966932296753,2.0,0.0,0.0,432.434173583984,456.961700439453,2.0,77.0,9.35998821258545,5.18735837936401,0.0781053677201271,12.8900003433228,173.076263427734,0.0,-0.0343853570520878,9.33237075805664,0.0,3.0,-0.00732326786965132,9.33237075805664,0.000308536895317957,5.88637113571167,328.010009765625,3.24182462692261,4.16618537902832
InChI%3D1S%2FC4H8Cl2%2Fc5-3-1-2-4-6%2Fh1-4H2,5.0,5.33333349227905,0.0,0.0,256.993591308594,226.553848266602,2.0,38.0,21.4255065917969,0.0,0.0883312448859215,0.0,73.07763671875,0.0,-0.0346587747335434,8.90347480773926,2.0,0.0,-0.00149221054743975,6.90347480773926,0.00894169975072145,5.09621381759644,139.020004272461,3.10356736183167,5.90347480773926
InChI%3D1S%2FC8H16O%2Fc1-7%282%295-6-8%283%2C4%299-7%2Fh5-6H2%2C1-4H3,1.74222218990326,1.70414197444916,0.0,0.0,475.127197265625,531.43994140625,4.0,56.0,9.77446937561035,0.0,0.154891967773438,9.22999954223633,154.188095092773,0.0,-0.0497996956110001,9.66418361663818,0.0,0.0,-0.0458194985985756,8.0,0.0146049540489912,6.82246208190918,553.010009765625,3.61535501480103,4.0
InChI%3D1S%2FC3H10N2%2Fc4-2-1-3-5%2Fh1-5H2,4.0,4.0,0.0,0.0,149.694702148438,126.857109069824,2.0,24.0,5.71997594833374,0.0,0.061121940612793,52.0400009155273,21.0899085998535,0.0,-0.0200450010597706,4.33237028121948,0.0,0.0,0.00138093659188598,2.33237051963806,-0.029267393052578,3.27602076530457,176.020004272461,1.81649661064148,1.35998809337616
InChI%3D1S%2FC6H4N2O5%2Fc9-6-3-4%287%2810%2911%291-2-5%286%298%2812%2913%2Fh1-3%2C9H,4.48148155212402,2.72108840942383,0.0,0.0,470.041442871094,534.813110351562,0.0,135.0,17.592321395874,5.85380077362061,0.184786841273308,88.5100021362305,394.561065673828,,0.0112488958984613,15.8783264160156,,6.0,-0.0279140081256628,22.5391273498535,-0.0653604194521904,6.20668458938599,133.070007324219,3.13915109634399,19.4236030578613
InChI%3D1S%2FC8H8O3%2Fc1-11-7-4-2-3-6%285-9%298%287%2910%2Fh2-5%2C10H%2C1H3,4.13265323638916,1.9753086566925,1.0,0.0,482.715423583984,534.674194335938,0.0,97.0,13.3234071731567,6.23320865631104,0.355402946472168,46.5299987792969,336.411285400391,,-0.1446892619133,12.3283681869507,,5.0,-0.0412480942904949,18.0991134643555,0.0059525347314775,6.07311105728149,251.029998779297,3.10437345504761,12.7670211791992
InChI%3D1S%2FC12H23N%2Fc1-2-3-4-5-6-7-8-9-10-11-12-13%2Fh2-11H2%2C1H3,12.0,12.0,0.0,0.0,577.542541503906,554.667053222656,1.0,216.0,13.3599882125854,0.0,0.09846381098032,23.7900009155273,413.832092285156,0.0,-0.0162158533930779,12.1661853790283,0.0,0.0,-0.0282709784805775,10.1661853790283,-0.00442190608009696,9.01828098297119,1069.01000976562,5.78426694869995,9.16618537902832
InChI%3D1S%2FC6H5NO2%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H,3.23966932296753,2.0,0.0,0.0,326.585784912109,350.343994140625,0.0,69.0,10.9089260101318,3.04182171821594,0.0571355521678925,34.1399993896484,126.101943969727,,0.000768145197071135,10.2731170654297,,6.0,-0.0163359250873327,10.660737991333,-0.0120759401470423,4.65046167373657,124.029998779297,2.49943876266479,6.49455308914185
InChI%3D1S%2FC7H12O%2Fc1-5-7%284%2C8%296%282%293%2Fh1%2C6%2C8H%2C2-4H3,2.51999998092651,2.22222232818604,0.0,0.0,341.209716796875,349.527862548828,3.0,41.0,8.77446937561035,0.5,0.0841188654303551,20.2299995422363,57.6082992553711,0.0,-0.0306092798709869,7.33209180831909,0.0,0.0,-0.0112728346139193,9.99627590179443,-8.96886267582886e-05,5.6019139289856,305.010009765625,2.7056577205658,2.0
InChI%3D1S%2FC11H18N2O2S.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-1,6.80529308319092,3.0625,0.0,3.0,1152.291015625,1327.97204589844,3.0,1935228928.0,28.0604515075684,4.22385740280151,0.345757186412811,100.099998474121,1581.49328613281,0.0,-0.207821100950241,18.9987106323242,0.0,0.0,0.177105411887169,35.9934196472168,-0.282187759876251,10.2650566101074,817.059997558594,5.77244710922241,38.6536483764648
InChI%3D1S%2FC11H9N%2Fc1-2-4-10%285-3-1%2911-6-8-12-9-7-11%2Fh1-9H,4.296875,2.25,0.0,0.0,679.105163574219,758.779113769531,0.0,140.0,12.3599882125854,9.02609539031982,0.0791390165686607,12.8900003433228,539.418640136719,,-0.0437047258019447,13.3323707580566,,7.0,0.000798790482804179,14.1661853790283,0.00336011056788266,6.64336585998535,352.010009765625,3.92109823226929,10.1661853790283
InChI%3D1S%2FC7H17N%2Fc1-2-3-4-5-6-7-8%2Fh2-8H2%2C1H3,7.0,7.19999980926514,0.0,0.0,323.898345947266,297.338684082031,2.0,74.0,8.35998821258545,0.0,0.0296331718564034,26.0200004577637,156.612869262695,0.0,-0.0120891109108925,7.16618537902832,0.0,0.0,-0.00252518872730434,5.16618537902832,-0.000196016044355929,5.81999111175537,520.010009765625,3.61535501480103,4.16618537902832
InChI%3D1S%2FC3H4Cl2%2Fc4-2-1-3-5%2Fh1-2H%2C3H2%2Fb2-1%2B,4.0,4.0,2.0,0.0,206.063125610352,174.897933959961,1.0,24.0,20.4255065917969,0.0,0.0772592276334763,0.0,28.1061096191406,0.0,-0.0332078598439693,7.90347480773926,2.0,1.0,0.0113530382514,5.90347480773926,-0.0365978591144085,4.12959432601929,44.0200004577637,2.19801902770996,8.71275329589844
InChI%3D1S%2FC9H10O3%2Fc1-6%2810%298-4-3-7%2812-2%295-9%288%2911%2Fh3-5%2C11H%2C1-2H3,4.296875,2.49307489395142,0.0,1.0,560.180541992188,621.234375,1.0,122.0,14.3234071731567,6.83080291748047,0.334244310855865,46.5299987792969,458.888580322266,,-0.120324537158012,13.3283681869507,,6.0,-0.0198374856263399,18.3246440887451,-0.0936195105314255,6.99576091766357,352.029998779297,3.52813720703125,15.2093982696533
InChI%3D1S%2FC8H7BrO3%2Fc1-12-7-3-5%284-10%292-6%289%298%287%2911%2Fh2-4%2C11H%2C1H3,4.296875,2.25,1.0,0.0,691.631530761719,774.900512695312,0.0,112.0,57.5814971923828,6.60385465621948,0.373808860778809,46.5299987792969,562.1337890625,,-0.150770723819733,18.9810428619385,,5.0,-0.0715376883745193,38.9343490600586,0.092466413974762,7.95972204208374,229.039993286133,3.99703764915466,33.1598777770996
InChI%3D1S%2FC13H10O3%2Fc14-12-9-5-4-8-11%2812%2913%2815%2916-10-6-2-1-3-7-10%2Fh1-9%2C14H,6.07438039779663,3.49519896507263,0.0,1.0,821.005004882812,919.78564453125,0.0,238.0,18.3234062194824,11.4499855041504,0.308171808719635,46.5299987792969,814.431091308594,,-0.16556915640831,18.3283672332764,,11.0,0.0665507242083549,24.3209190368652,-0.130318507552147,8.45986270904541,489.029998779297,4.82401323318481,21.2056732177734
InChI%3D1S%2FC8H6O%2Fc1-2-4-8-7%283-1%295-6-9-8%2Fh1-6H,2.31952667236328,0.996539771556854,0.0,0.0,446.05419921875,506.601531982422,1.0,70.0,9.77446937561035,6.6689920425415,0.145050957798958,13.1400003433228,172.57861328125,,-0.0684775412082672,10.6641836166382,,5.0,-0.00928083527833223,9.66418361663818,0.00477154599502683,5.13186311721802,252.009994506836,3.17370295524597,4.33209180831909
InChI%3D1S%2FC7H9N%2Fc1-6-2-4-7%288%295-3-6%2Fh2-5H%2C8H2%2C1H3,2.51999998092651,1.79999995231628,0.0,0.0,381.779815673828,402.901947021484,1.0,58.0,8.35998821258545,5.65685415267944,0.0168173983693123,26.0200004577637,85.6713714599609,,-0.00572856608778238,8.16618537902832,,5.0,-0.0038037549238652,7.33237028121948,-0.000120649856398813,4.88675117492676,233.009994506836,2.61004233360291,2.16618514060974
InChI%3D1S%2FC8H8O4%2Fc1-12-8%2811%296-3-2-5%289%294-7%286%2910%2Fh2-4%2C9-10H%2C1H3,4.296875,2.49307489395142,0.0,1.0,513.280578613281,571.369995117188,0.0,122.0,15.0978765487671,6.83080291748047,0.398556590080261,66.7600021362305,419.183258056641,,-0.212508544325829,13.6604595184326,,5.0,0.112766079604626,19.3209190368652,-0.184617355465889,6.44297456741333,268.040008544922,3.25174403190613,16.3159580230713
InChI%3D1S%2FC12H17NO2%2Fc1-12%282%2C3%299-5-7-10%288-6-9%2915-11%2814%2913-4%2Fh5-8H%2C1-4H3%2C%28H%2C13%2C14%29,5.36507940292358,4.16528940200806,0.0,1.0,821.576171875,907.843078613281,3.0,205.0,16.9089260101318,6.29469060897827,0.280054688453674,41.8199996948242,778.371337890625,,-0.258700877428055,16.3286457061768,,5.0,0.197142720222473,20.8266448974609,-0.0864437744021416,9.61207675933838,814.030029296875,4.87404251098633,16.3286457061768
InChI%3D1S%2FC8H9NO%2Fc1-6%2810%297-3-2-4-8%289%295-7%2Fh2-5H%2C9H2%2C1H3,3.40828394889832,2.28571438789368,0.0,1.0,485.870361328125,527.351806640625,1.0,80.0,11.1344566345215,6.4474196434021,0.138882786035538,43.0900001525879,284.541778564453,,-0.0349896587431431,10.4982776641846,,6.0,-0.027365155518055,11.9965543746948,0.00495337741449475,5.79499959945679,271.019989013672,3.06416654586792,7.99655437469482
InChI%3D1S%2FC9H11NO2%2Fc1-2-12-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,4.88888883590698,3.11418676376343,0.0,1.0,554.621887207031,599.886474609375,2.0,140.0,13.9089260101318,7.73231601715088,0.287610024213791,52.3199996948242,414.201385498047,,-0.189837872982025,13.1624612808228,,5.0,0.0801753774285316,15.9928302764893,-0.0148130692541599,6.91035461425781,397.029998779297,3.76407265663147,11.8266448974609
InChI%3D1S%2FC7H4ClNO3%2Fc8-7-2-1-6%289%2811%2912%293-5%287%294-10%2Fh1-4H,4.296875,2.49307489395142,1.0,0.0,562.629028320312,632.089904785156,0.0,112.0,22.3961486816406,7.48569059371948,0.223125174641609,51.2099990844727,399.850280761719,,-0.0529836043715477,15.5569467544556,,5.0,0.0025620695669204,24.1801338195801,-0.0273873843252659,6.61525297164917,124.050003051758,3.41811323165894,18.2086448669434
InChI%3D1S%2FC7H6O2.Na%2Fc8-7%289%296-4-2-1-3-5-6%3B%2Fh1-5H%2C%28H%2C8%2C9%29%3B%2Fq%3B%2B1%2Fp-1,4.76033067703247,3.11111116409302,0.0,1.0,357.433959960938,383.633331298828,0.0,820130816.0,14.2127227783203,4.74510288238525,0.264795362949371,40.1300010681152,144.976303100586,,-0.138900905847549,9.66418361663818,,0.0,0.0180205646902323,10.3283681869507,-0.010925030335784,4.29499959945679,106.029998779297,2.36480784416199,6.32836771011353
InChI%3D1S%2FC4H11N%2Fc1-3-4%282%295%2Fh4H%2C3%2C5H2%2C1-2H3,2.25,4.0,0.0,0.0,167.088851928711,146.767623901367,2.0,19.0,5.35998821258545,1.0,0.0270461514592171,26.0200004577637,0.0,0.0,-0.00855119153857231,4.16618537902832,0.0,0.0,-0.00479202764108777,2.16618514060974,-0.000179856477188878,3.86180734634399,205.009994506836,2.026038646698,0.0
InChI%3D1S%2FC7H5NO3%2Fc9-5-6-3-1-2-4-7%286%298%2810%2911%2Fh1-5H,4.13265323638916,2.21453285217285,1.0,0.0,438.410339355469,487.488220214844,0.0,89.0,13.6833953857422,5.67623996734619,0.198114588856697,51.2099990844727,303.690582275391,,-0.0441579595208168,12.6052093505859,,5.0,0.00398724107071757,16.4911079406738,-0.0457524955272675,5.55870962142944,146.039993286133,2.94048285484314,14.3763866424561
InChI%3D1S%2FC7H6Cl2%2Fc1-5-2-3-6%288%297%289%294-5%2Fh2-4H%2C1H3,2.72222232818604,1.70414197444916,0.0,0.0,558.776123046875,607.754333496094,1.0,67.0,24.4255065917969,5.85380077362061,0.0567921362817287,0.0,200.168319702148,0.0,-0.0130182961001992,12.9034748077393,,5.0,-0.0301889162510633,25.519702911377,0.0164602305740118,6.49983787536621,153.020004272461,3.37192726135254,9.85521221160889
InChI%3D1S%2FC8H5Cl3O%2Fc1-4%2812%295-2-3-6%289%298%2811%297%285%2910%2Fh2-3H%2C1H3,3.80622839927673,2.04081630706787,0.0,1.0,839.675109863281,951.560607910156,1.0,106.0,35.9127311706543,5.08567523956299,0.213363349437714,17.0699996948242,657.121887207031,0.0,-0.0360704883933067,18.1873035430908,,6.0,-0.0591859854757786,47.7518539428711,-0.0200085733085871,8.46462917327881,157.039993286133,4.31564807891846,33.0676116943359
InChI%3D1S%2FC10H20O%2Fc1-3-4-5-6-7-8-9-10%282%2911%2Fh3-9H2%2C1-2H3,8.10000038146973,10.0,0.0,1.0,470.746429443359,451.030609130859,2.0,139.0,11.7744693756104,2.07099652290344,0.121041655540466,17.0699996948242,306.642181396484,0.0,-0.0234891343861818,10.3320922851562,0.0,1.0,-0.0351925380527973,8.33209228515625,-0.00172985868994147,7.85799598693848,790.010009765625,4.76478433609009,7.33209180831909
InChI%3D1S%2FC7H7NO2%2Fc8-7%2810%295-3-1-2-4-6%285%299%2Fh1-4%2C9H%2C%28H2%2C8%2C10%29,3.40828394889832,1.99111115932465,0.0,1.0,451.836090087891,495.088043212891,0.0,76.0,11.9089260101318,5.55315780639648,0.157259330153465,64.3099975585938,269.640167236328,,-0.0620666518807411,10.8303689956665,,5.0,0.0165683850646019,13.9928302764893,-0.0794019550085068,5.20382833480835,199.029998779297,2.77456378936768,10.6565818786621
InChI%3D1S%2FC3H4O%2Fc1-2-3-4%2Fh1%2C4H%2C3H2,3.0,4.0,0.0,0.0,71.0493621826172,56.3414535522461,1.0,14.0,4.77446889877319,0.0,0.110649704933167,20.2299995422363,0.0,0.0,-0.0633222535252571,3.33209204673767,0.0,0.0,0.00563787436112761,1.33209192752838,0.00235952413640916,2.23167061805725,37.0099983215332,0.95845627784729,0.0
InChI%3D1S%2FC9H10O3%2Fc1-2-12-9%2811%297-5-3-4-6-8%287%2910%2Fh3-6%2C10H%2C2H2%2C1H3,4.88888883590698,2.77777767181396,0.0,1.0,528.716003417969,576.44873046875,2.0,127.0,14.3234071731567,6.5518536567688,0.332711815834045,46.5299987792969,444.520233154297,,-0.188510850071907,13.3283681869507,,5.0,0.0865993350744247,17.6567363739014,-0.145152628421783,6.78021812438965,352.029998779297,3.70498728752136,15.5414896011353
InChI%3D1S%2FC20H34O%2Fc1-7-19%285%2C21%2914-11-16-15%282%299-10-17-18%283%2C4%2912-8-13-20%2816%2C17%296%2Fh7%2C16-17%2C21H%2C1-2%2C8-14H2%2C3-6H3%2Ft16-%2C17%3F%2C19%2B%2C20%2B%2Fm0%2Fs1,5.8938775062561,3.34710741043091,1.0,1.0,1800.93994140625,2149.39819335938,4.0,311.0,21.7744693756104,9.32338905334473,0.0759923309087753,20.2299995422363,2788.46508789062,0.0,-0.0219053737819195,22.3320922851562,0.0,1.0,-0.0146848103031516,38.6641845703125,0.00042645403300412,14.5432252883911,2716.01000976562,8.65949440002441,33.3320922851562
InChI%3D1S%2FC9H14N.HI%2Fc1-10%282%2C3%299-7-5-4-6-8-9%3B%2Fh4-8H%2C1-3H3%3B1H%2Fq%2B1%3B%2Fp-1,4.13265323638916,3.26530623435974,0.0,0.0,615.638793945312,634.633850097656,0.0,-1474836480.0,121.998649597168,3.04182171821594,0.114621914923191,0.0,347.911804199219,,-0.0831901207566261,10.664740562439,,0.0,0.0192621946334839,11.3323707580566,0.00600936589762568,9.43906593322754,466.019989013672,4.38555717468262,7.16618537902832
InChI%3D1S%2FC6H15N3%2Fc7-1-4-9-5-2-8-3-6-9%2Fh8H%2C1-7H2,3.92000007629395,2.38016533851624,0.0,0.0,435.182708740234,454.316772460938,6.0,81.0,10.079963684082,0.0,0.19924034178257,41.2900009155273,209.217834472656,1.0,-0.104994580149651,9.99711132049561,0.0,0.0,-0.105872131884098,8.7199764251709,0.154904410243034,5.76720476150513,504.029998779297,3.56403827667236,5.4985556602478
InChI%3D1S%2FC4Cl6%2Fc5-1%283%287%298%292%286%294%289%2910,4.0,3.11111116409302,0.0,4.0,849.533142089844,898.04638671875,0.0,70.0,56.2765197753906,0.0,0.195325762033463,0.0,542.155151367188,0.0,-0.0433839522302151,20.7104244232178,6.0,2.0,-0.0667404532432556,62.2741928100586,-0.00285590719431639,8.80336093902588,9.0600004196167,4.15168046951294,46.6579627990723
InChI%3D1S%2FC11H12O2%2Fc1-9%282%2911%2812%2913-8-10-6-4-3-5-7-10%2Fh3-7H%2C1%2C8H2%2C2H3,5.671875,4.15224933624268,0.0,2.0,617.083984375,654.369567871094,2.0,163.0,14.5489377975464,5.66530609130859,0.273807913064957,26.2999992370605,440.771453857422,,-0.19857931137085,13.9962759017944,,5.0,0.113355398178101,16.3246440887451,-0.0566760562360287,7.61746168136597,469.019989013672,4.06471395492554,9.99627590179443
InChI%3D1S%2FC2H5ClO%2Fc3-1-2-4%2Fh4H%2C1-2H2,3.0,4.0,0.0,0.0,101.964263916016,81.2007675170898,2.0,14.0,12.4872226715088,0.0,0.144259199500084,20.2299995422363,0.0,0.0,-0.0369667001068592,5.28382921218872,1.0,0.0,-0.0696160346269608,3.93198561668396,0.034453134983778,2.99532055854797,52.0200004577637,1.61801147460938,0.0
InChI%3D1S%2FC6H6%2Fc1-2-4-6-5-3-1%2Fh1-6H,2.22222232818604,1.33333337306976,0.0,0.0,233.878387451172,233.878387451172,0.0,36.0,6.0,0.0,0.0,0.0,0.0,,0.0,6.0,,6.0,0.0,3.0,0.0,3.46410155296326,114.0,2.0,0.0
InChI%3D1S%2FC6H3Br3O%2Fc7-3-1-4%288%296%2810%295%289%292-3%2Fh1-2%2C10H,2.93877553939819,1.75,0.0,0.0,895.823791503906,992.0908203125,0.0,76.0,140.548736572266,5.11154460906982,0.114106245338917,20.2299995422363,494.115631103516,,-0.0149421878159046,27.2901191711426,,6.0,-0.0450074598193169,63.3041877746582,-0.0095881773158908,9.4937973022461,79.0400009155273,4.82424879074097,154.064392089844
InChI%3D1S%2FC13H10O%2Fc14-13%2811-7-3-1-4-8-11%2912-9-5-2-6-10-12%2Fh1-10H,5.18559551239014,2.75,0.0,1.0,802.380126953125,900.847961425781,0.0,183.0,14.7744693756104,11.7705345153809,0.12397638708353,17.0699996948242,766.976013183594,0.0,-0.0403015948832035,15.3320922851562,,11.0,-0.018432579934597,19.3283672332764,-0.00318840402178466,7.68175077438354,443.010009765625,4.52549123764038,15.3283681869507
InChI%3D1S%2FC8H16O2%2Fc1-3-5-6-7-8%289%2910-4-2%2Fh3-7H2%2C1-2H3,7.11111116409302,7.0,0.0,1.0,364.535552978516,348.049713134766,3.0,107.0,11.5489377975464,2.30526971817017,0.268475741147995,26.2999992370605,241.074554443359,0.0,-0.166817396879196,9.99627590179443,0.0,0.0,0.0585951693356037,8.99627590179443,-0.0217748712748289,6.8520302772522,535.02001953125,3.96469044685364,7.99627590179443
InChI%3D1S%2FC8H18S%2Fc1-7%282%2C3%299-8%284%2C5%296%2Fh1-6H3,2.31952667236328,8.0,0.0,0.0,675.666687011719,712.807495117188,6.0,52.0,15.1277532577515,0.0,0.0244091507047415,25.2999992370605,494.99853515625,0.0,-0.00873476453125477,11.3395700454712,0.0,0.0,-0.00707833096385002,6.0,0.00255358102731407,8.22474479675293,604.010009765625,4.22474479675293,9.0
InChI%3D1S%2FC10H11NO4%2Fc1-14-9%2812%296-3-4-7%288%2811%295-6%2910%2813%2915-2%2Fh3-5H%2C11H2%2C1-2H3,5.91499996185303,3.22560000419617,0.0,2.0,723.374877929688,813.697204589844,0.0,195.0,18.4578647613525,8.09800910949707,0.57926207780838,78.620002746582,779.27294921875,,-0.393903344869614,17.1587371826172,,4.0,0.214499562978745,25.8194751739502,-0.129430592060089,8.4423942565918,466.049987792969,4.15970230102539,22.0960388183594
InChI%3D1S%2FC6H12O2%2Fc1-2-3-4-5-6%287%298%2Fh2-5H2%2C1H3%2C%28H%2C7%2C8%29,5.14285707473755,7.19999980926514,0.0,1.0,263.454132080078,246.504547119141,1.0,65.0,9.54893779754639,1.80720400810242,0.191857397556305,37.2999992370605,121.001556396484,0.0,-0.0930832847952843,7.66418409347534,0.0,0.0,0.00166334968525916,5.66418409347534,-0.00427390495315194,5.18388891220093,305.019989013672,2.98839116096497,4.66418409347534
InChI%3D1S%2FC6H14O%2Fc1-4-6%283%2C7%295-2%2Fh7H%2C4-5H2%2C1-3H3,2.34375,2.66666674613953,0.0,0.0,283.377380371094,278.292022705078,3.0,34.0,7.77446889877319,0.0,0.070335641503334,20.2299995422363,29.1795787811279,0.0,-0.0165177080780268,6.33209180831909,0.0,0.0,-0.0177779365330935,6.66418409347534,-0.000879490573424846,5.36142730712891,358.010009765625,2.84492707252502,1.0
InChI%3D1S%2FC6H14O%2Fc1-2-3-4-5-6-7%2Fh7H%2C2-6H2%2C1H3,3.3950617313385,1.5625,0.0,0.0,991.575927734375,1146.26867675781,0.0,102.0,51.3382377624512,0.0,0.226349651813507,20.2299995422363,752.326538085938,0.0,-0.00179769203532487,22.0907783508301,5.0,6.0,-0.111216224730015,77.8965454101562,-0.0553342513740063,9.11668109893799,37.060001373291,4.55834054946899,58.8057632446289
InChI%3D1S%2FC4H8O2%2Fc1-3-6-4%282%295%2Fh3H2%2C1-2H3,3.20000004768372,5.33333349227905,0.0,1.0,142.036056518555,125.86506652832,3.0,31.0,7.54893827438354,0.5,0.27106586098671,26.2999992370605,38.3261260986328,0.0,-0.165058046579361,5.99627590179443,0.0,0.0,0.0493601150810719,3.33209204673767,-0.0141551475971937,4.02360343933105,139.020004272461,1.90403020381927,2.33209204673767
InChI%3D1S%2FC5H10O%2Fc1-4%282%295%283%296%2Fh4H%2C1-3H3,2.22222232818604,3.0,0.0,1.0,198.163223266602,185.135986328125,3.0,24.0,6.77446889877319,0.0,0.120105996727943,17.0699996948242,0.0,0.0,-0.0240783374756575,5.33209180831909,0.0,1.0,-0.0323649272322655,4.66418409347534,-0.00360973225906491,4.48559856414795,195.009994506836,2.14749979972839,0.0
InChI%3D1S%2FC10H14N2.H2O4S%2Fc1-12-7-3-5-10%2812%299-4-2-6-11-8-9%3B1-5%282%2C3%294%2Fh2%2C4%2C6%2C8%2C10H%2C3%2C5%2C7H2%2C1H3%3B%28H2%2C1%2C2%2C3%2C4%29,6.80529308319092,6.47933864593506,0.0,0.0,862.743591308594,942.258361816406,3.0,-359738400.0,26.9456043243408,6.88320255279541,0.426204115152359,99.1100006103516,605.080078125,1.0,-0.297101676464081,28.0565242767334,0.0,0.0,0.0765573084354401,14.664740562439,-0.0230585914105177,9.9805326461792,817.070007324219,5.96253728866577,11.6923589706421
InChI%3D1S%2FC8H7NO4%2Fc1-13-8%2810%296-2-4-7%285-3-6%299%2811%2912%2Fh2-5H%2C1H3,5.02422142028809,3.0,0.0,1.0,524.327514648438,582.343811035156,0.0,153.0,16.4578647613525,7.06555128097534,0.337454110383987,60.439998626709,422.677947998047,,-0.197711333632469,15.2693929672241,,5.0,0.0887116268277168,20.3211975097656,-0.031949657946825,6.88960790634155,244.050003051758,3.47661900520325,14.8229207992554
InChI%3D1S%2FC8H18O%2Fc1-3-5-6-8%284-2%297-9%2Fh8-9H%2C3-7H2%2C1-2H3,6.125,4.5,0.0,0.0,391.716217041016,381.131378173828,3.0,74.0,9.77446937561035,3.49413561820984,0.0831926763057709,20.2299995422363,226.124649047852,0.0,-0.0340108722448349,8.33209228515625,0.0,0.0,-0.00637883879244328,8.66418361663818,-0.00116552773397416,6.56009769439697,604.010009765625,3.95518612861633,6.66418409347534
InChI%3D1S%2FC12H24O%2Fc1-3-4-5-6-7-8-9-10-11-12%282%2913%2Fh3-11H2%2C1-2H3,10.0833330154419,12.0,0.0,1.0,587.341979980469,567.58447265625,2.0,203.0,13.7744693756104,2.17015647888184,0.121041655540466,17.0699996948242,422.221496582031,0.0,-0.0234891343861818,12.3320922851562,0.0,1.0,-0.0351925380527973,10.3320922851562,-0.00172985868994147,9.27220916748047,1140.01000976562,5.76478433609009,9.33209228515625
InChI%3D1S%2FC11H16O%2Fc1-4-11%282%2C3%299-5-7-10%2812%298-6-9%2Fh5-8%2C12H%2C4H2%2C1-3H3,3.80622839927673,2.49307489395142,0.0,0.0,709.911804199219,787.698608398438,3.0,124.0,12.7744693756104,6.01988220214844,0.0558780655264854,20.2299995422363,539.443115234375,,-0.0179907437413931,12.3320922851562,,5.0,-0.0117741152644157,16.6641845703125,-0.00129565340466797,7.96372127532959,652.010009765625,4.3556342124939,10.3320922851562
InChI%3D1S%2FC9H9Cl%2Fc1-2-8-4-3-5-9%286-8%297-10%2Fh2-6H%2C1%2C7H2,4.0,2.28571438789368,1.0,0.0,579.768676757812,619.508666992188,1.0,90.0,17.7127532958984,7.41257619857788,0.0492447651922703,0.0,358.430084228516,,-0.0244551934301853,11.9517374038696,,5.0,-0.000940461060963571,14.9034748077393,0.000692020868882537,6.43485832214355,271.010009765625,3.67362785339355,10.9034748077393
InChI%3D1S%2FC7H3I2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,3.59999990463257,1.9753086566925,0.0,0.0,1178.51342773438,1304.70703125,0.0,99.0,233.41178894043,6.60385465621948,0.161750257015228,44.0200004577637,752.445556640625,,-0.0373349040746689,30.6301174163818,,5.0,-0.0306542292237282,80.4097900390625,0.0178541671484709,9.6200532913208,86.0400009155273,4.88737678527832,158.566802978516
InChI%3D1S%2FC7H5F4N%2Fc8-6-2-1-4%2812%293-5%286%297%289%2C10%2911%2Fh1-3H%2C12H2,3.3950617313385,2.49307489395142,0.0,0.0,425.601318359375,480.899688720703,1.0,98.0,18.3681640625,5.85380077362061,0.348640501499176,26.0200004577637,333.564880371094,,-0.179146513342857,14.4933252334595,,5.0,0.0890256240963936,21.5684356689453,-0.13411046564579,5.82125902175903,157.050003051758,3.03263783454895,21.9109992980957
InChI%3D1S%2FC10H12N2O5%2Fc1-3-6%282%298-4-7%2811%2814%2915%295-9%2810%288%2913%2912%2816%2917%2Fh4-6%2C13H%2C3H2%2C1-2H3,6.25,3.48444437980652,0.0,0.0,832.905029296875,959.470458984375,2.0,189.0,21.592321395874,7.58543252944946,0.182835400104523,88.5100021362305,1111.48291015625,,0.00676719145849347,19.8783264160156,,5.0,-0.0217955131083727,31.8712196350098,-0.0448708906769753,9.41379165649414,569.070007324219,5.03719806671143,31.2266788482666
InChI%3D1S%2FC10H12N2.ClH%2Fc1-2-4-9%285-3-1%298-10-11-6-7-12-10%3B%2Fh1-5H%2C6-8H2%2C%28H%2C11%2C12%29%3B1H,5.671875,3.32409977912903,0.0,1.0,669.868774414062,732.821533203125,2.0,230196192.0,21.4327297210693,7.00166988372803,0.149913445115089,24.3899993896484,502.116668701172,0.0,-0.0812104940414429,13.664740562439,,0.0,-0.00811877008527517,11.3323707580566,0.0126525918021798,8.18002986907959,520.030029296875,4.26117849349976,9.66474056243896
InChI%3D1S%2FC2H8N2%2Fc3-1-2-4%2Fh1-4H2,3.0,4.0,0.0,0.0,99.7112579345703,79.0205688476562,2.0,14.0,4.71997594833374,0.0,0.0673389583826065,52.0400009155273,0.0,0.0,-0.0168347395956516,3.33237051963806,0.0,0.0,-0.0336694791913033,1.35998809337616,0.0168347395956516,2.56891417503357,109.019996643066,1.31649661064148,0.0
InChI%3D1S%2FC15H12Cl4O2%2Fc1-15%282%2C7-3-9%2816%2913%2820%2910%2817%294-7%298-5-11%2818%2914%2821%2912%2819%296-8%2Fh3-6%2C20-21H%2C1-2H3,6.24567461013794,3.34710741043091,0.0,0.0,1764.46069335938,2087.84399414062,2.0,330.0,53.3999519348145,11.9187173843384,0.24576410651207,40.4599990844727,2563.7197265625,0.0,-0.0381821095943451,30.471134185791,4.0,10.0,-0.145644918084145,66.6702117919922,0.0521703064441681,14.2394018173218,736.059997558594,7.52440166473389,61.7035903930664
InChI%3D1S%2FC4H3BrS%2Fc5-4-1-2-6-3-4%2Fh1-3H,1.63265311717987,0.979591846466064,0.0,0.0,467.877197265625,486.367797851562,2.0,29.0,55.3858451843262,2.38110160827637,0.0575945116579533,28.2399997711182,0.0,0.0,-0.0193895921111107,14.9922456741333,0.0,0.0,-0.0199024472385645,24.413890838623,0.0104947844520211,5.88737630844116,139.020004272461,4.18244075775146,0.0
InChI%3D1S%2FC8H6ClN%2Fc1-6-3-2-4-8%289%297%286%295-10%2Fh2-4H%2C1H3,3.40828394889832,1.75,0.0,0.0,551.184143066406,608.357971191406,1.0,74.0,18.0727424621582,6.4474196434021,0.125796630978584,23.7900009155273,303.427215576172,,-0.0284726526588202,12.1179227828979,,4.0,-0.0203841160982847,19.1875820159912,-0.0315805450081825,6.31315803527832,166.020004272461,3.28457045555115,14.8443031311035
InChI%3D1S%2FC2HCl3%2Fc3-1-2%284%295%2Fh1H,2.25,4.0,1.0,1.0,250.480194091797,224.30989074707,0.0,19.0,28.1382598876953,1.0,0.0976628810167313,0.0,0.0,0.0,-0.0319355763494968,9.85521221160889,3.0,0.0,-0.0436616763472557,17.4255065917969,0.0267658121883869,4.47903060913086,5.03000020980835,2.07722210884094,0.0
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%29,5.91499996185303,3.81096410751343,0.0,1.0,802.583129882812,886.057067871094,1.0,201.0,17.268913269043,6.4474196434021,0.361402928829193,45.060001373291,839.272521972656,,-0.313795208930969,16.8272018432617,,5.0,0.216979131102562,22.3252010345459,-0.09962410479784,9.4819402694702,751.039978027344,4.65874338150024,18.8269233703613
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%2C1-2H3,6.96320009231567,4.56599283218384,0.0,0.0,1099.60949707031,1237.93249511719,4.0,247.0,55.5998229980469,3.48040437698364,0.571382164955139,82.4800033569336,1381.26000976562,0.0,-0.443670034408569,38.3745613098145,3.0,3.0,0.329808801412582,63.9124336242676,-0.25175353884697,13.6315879821777,535.090026855469,8.70742702484131,60.8240852355957
InChI%3D1S%2FC9H11NO%2Fc1-2-9%2811%297-3-5-8%2810%296-4-7%2Fh3-6H%2C2%2C10H2%2C1H3,4.13265323638916,2.5,0.0,1.0,552.240356445312,598.297607421875,1.0,113.0,12.1344566345215,8.42163562774658,0.137390077114105,43.0900001525879,362.955688476562,,-0.0364430397748947,11.4982776641846,,6.0,-0.0264582820236683,14.3286466598511,0.00258159916847944,6.50210618972778,374.019989013672,3.62482666969299,8.8303689956665
InChI%3D1S%2FC4H10O%2Fc1-4%282%293-5%2Fh4-5H%2C3H2%2C1-2H3,2.25,4.0,0.0,0.0,145.791488647461,128.6171875,3.0,19.0,5.77446889877319,1.0,0.0831938609480858,20.2299995422363,0.0,0.0,-0.0340047217905521,4.33209180831909,0.0,0.0,-0.00635155150666833,2.66418385505676,-0.00124065729323775,3.73167061805725,176.009994506836,1.8791766166687,0.0
InChI%3D1S%2FC8H18S2%2Fc1-3-5-9-7-8-10-6-4-2%2Fh3-8H2%2C1-2H3,9.0,9.14285755157471,0.0,0.0,698.294372558594,660.261840820312,6.0,122.0,22.2555065155029,0.0,0.0553007423877716,50.5999984741211,423.092407226562,0.0,-0.0291747413575649,15.6791410446167,0.0,0.0,-0.0144477123394608,16.4673233032227,0.0287320986390114,8.69213008880615,639.02001953125,6.37831497192383,9.33957004547119
InChI%3D1S%2FC5H5N%2Fc1-2-4-6-5-3-1%2Fh1-5H,2.22222232818604,1.33333337306976,0.0,0.0,211.321029663086,211.235198974609,0.0,36.0,6.35998821258545,0.0,0.0791397169232368,12.8900003433228,0.0,0.0,-0.0437007546424866,6.33237028121948,0.0,3.0,0.000813454913441092,3.16618514060974,0.00331744039431214,3.33396482467651,91.0100021362305,1.84973108768463,0.0
InChI%3D1S%2FC5H13N%2Fc1-2-3-4-5-6%2Fh2-6H2%2C1H3,5.0,5.33333349227905,0.0,0.0,210.80305480957,185.226409912109,2.0,38.0,6.35998821258545,0.0,0.0296331718564034,26.0200004577637,59.6695976257324,0.0,-0.0120891109108925,5.16618537902832,0.0,0.0,-0.00252518872730434,3.16618514060974,-0.000196016000700183,4.40577745437622,294.010009765625,2.61535501480103,2.16618514060974
InChI%3D1S%2FC3H5Cl3%2Fc4-1-3%286%292-5%2Fh3H%2C1-2H2,3.20000004768372,3.0,0.0,0.0,310.086273193359,289.183959960938,2.0,29.0,29.1382598876953,2.0,0.149364098906517,0.0,32.0823135375977,0.0,-0.0248940158635378,10.8552122116089,3.0,0.0,-0.0746820494532585,23.3289813995361,-3.46944695195361e-18,5.39324426651001,70.0299987792969,3.07471776008606,8.71275329589844
InChI%3D1S%2FC9H12O%2Fc1-2-3-8-4-6-9%2810%297-5-8%2Fh4-7%2C10H%2C2-3H2%2C1H3,4.0,2.65088748931885,0.0,0.0,485.912841796875,515.63671875,1.0,102.0,10.7744693756104,7.00378656387329,0.0561559088528156,20.2299995422363,267.409027099609,,-0.0182655863463879,10.3320922851562,,5.0,-0.011628333479166,10.6641836166382,-0.000778950634412467,6.17082834243774,394.010009765625,3.6056342124939,6.33209180831909
InChI%3D1S%2FC8H6BrNO5%2Fc1-15-8-6%2810%2813%2914%294%283-11%292-5%289%297%288%2912%2Fh2-3%2C12H%2C1H3,5.36507940292358,2.57142853736877,1.0,0.0,827.103698730469,956.59130859375,0.0,147.0,62.4904251098633,5.08567523956299,0.44661208987236,80.6699981689453,1018.21472167969,,-0.121785074472427,23.2541599273682,,5.0,-0.0694768130779266,49.3147354125977,0.0156904235482216,9.14608192443848,231.070007324219,4.50844240188599,50.1406707763672
InChI%3D1S%2FC7H3Cl2NO%2Fc8-5-1-4%283-10%292-6%289%297%285%2911%2Fh1-2%2C11H,3.59999990463257,1.9753086566925,0.0,0.0,628.995300292969,705.429748535156,0.0,99.0,27.559965133667,6.60385465621948,0.219699308276176,44.0200004577637,406.621185302734,,-0.0362809859216213,15.4017524719238,,5.0,-0.0604977905750275,29.6674747467041,0.0258598495274782,6.81691455841064,86.0400009155273,3.48580765724182,25.1841659545898
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%29,5.02422142028809,3.32409977912903,0.0,1.0,780.319885253906,855.311401367188,1.0,155.0,29.559965133667,7.57937431335449,0.186987280845642,32.5900001525879,621.462097167969,0.0,-0.0831747055053711,17.5679378509521,,6.0,-0.00109663745388389,32.6824417114258,-0.022501839324832,8.60137176513672,328.040008544922,4.60340785980225,18.1761169433594
InChI%3D1S%2FC7H16O%2Fc1-2-3-4-5-6-7-8%2Fh8H%2C2-7H2%2C1H3,7.0,7.19999980926514,0.0,0.0,301.117340087891,277.572448730469,2.0,74.0,8.77446937561035,0.0,0.0834003686904907,20.2299995422363,142.963150024414,0.0,-0.0336307436227798,7.33209180831909,0.0,0.0,-0.00744553282856941,5.33209180831909,-0.000603174732532352,5.68985414505005,473.010009765625,3.52333450317383,4.33209180831909
InChI%3D1S%2FC11H8O2%2Fc1-7-6-10%2812%298-4-2-3-5-9%288%2911%287%2913%2Fh2-6H%2C1H3,3.63000011444092,1.64609050750732,1.0,3.0,786.099060058594,920.991394042969,1.0,126.0,14.5489377975464,10.5838384628296,0.247973918914795,34.1399993896484,759.052734375,0.0,-0.0791632160544395,14.6641836166382,,7.0,-0.00159189652185887,23.3246440887451,-0.00467070564627647,7.20324802398682,328.019989013672,4.06294870376587,17.3246440887451
InChI%3D1S%2FC6H4Cl2%2Fc7-5-2-1-3-6%288%294-5%2Fh1-4H,2.51999998092651,1.79999995231628,0.0,0.0,457.002960205078,486.5703125,0.0,54.0,23.4255065917969,5.11154460906982,0.0518310517072678,0.0,129.127227783203,0.0,-0.0133705800399184,11.9034748077393,,6.0,-0.00369076454080641,14.8069496154785,-0.0207556448876858,5.57718801498413,88.0199966430664,2.95526051521301,14.6162281036377
InChI%3D1S%2FC11H25N%2Fc1-2-3-4-5-6-7-8-9-10-11-12%2Fh2-12H2%2C1H3,11.0,11.1111106872559,0.0,0.0,556.088806152344,529.158081054688,2.0,182.0,12.3599882125854,0.0,0.0296331718564034,26.0200004577637,381.972747802734,0.0,-0.0120891109108925,11.1661853790283,0.0,0.0,-0.00252518872730434,9.16618537902832,-0.000196016044355929,8.64841842651367,1164.01000976562,5.61535501480103,8.16618537902832
InChI%3D1S%2FC7H4ClFO%2Fc8-6-2-1-3-7%289%295%286%294-10%2Fh1-4H,3.40828394889832,1.75,1.0,0.0,470.634307861328,521.519958496094,0.0,74.0,19.9892673492432,6.4474196434021,0.23455548286438,17.0699996948242,247.103988647461,,-0.0614552386105061,12.8656148910522,,5.0,0.0141267096623778,21.2647514343262,-0.169323801994324,5.72950744628906,106.029998779297,3.02432322502136,18.9057903289795
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-1,6.80529308319092,3.0625,0.0,3.0,959.0341796875,1108.70446777344,3.0,1935228928.0,22.7071685791016,4.22385740280151,0.482461780309677,85.0800018310547,1301.06066894531,0.0,-0.325257003307343,17.6610164642334,0.0,0.0,0.316541910171509,33.3180313110352,-0.429565012454987,9.44855976104736,817.059997558594,5.36419868469238,33.7520942687988
InChI%3D1S%2FC12H10O%2Fc1-3-7-11%288-4-1%2913-12-9-5-2-6-10-12%2Fh1-10H,5.02422142028809,3.0,0.0,0.0,675.89208984375,741.601379394531,0.0,174.0,13.7744693756104,8.07939052581787,0.116519190371037,9.22999954223633,536.088928222656,0.0,-0.0512294694781303,14.6641836166382,,12.0,-0.018239164724946,15.3283681869507,0.00758837070316076,7.18175077438354,420.010009765625,4.22961568832397,10.6641836166382
InChI%3D1S%2FC12H19NO%2Fc1-2-3-4-5-10-14-12-8-6-11%2813%297-9-12%2Fh6-9H%2C2-5%2C10%2C13H2%2C1H3,7.3125,5.48096895217896,0.0,0.0,687.497192382812,716.25244140625,2.0,233.0,15.1344566345215,6.27247476577759,0.157955780625343,35.25,499.203460693359,,-0.0744699761271477,14.8303689956665,,6.0,-0.00885760132223368,15.3286466598511,0.00143634167034179,8.83053398132324,907.02001953125,5.30994844436646,10.8303689956665
InChI%3D1S%2FC6H2Cl4O%2Fc7-2-1-3%288%296%2811%295%2810%294%282%299%2Fh1%2C11H,3.1640625,1.60000002384186,0.0,0.0,811.440490722656,921.857727050781,0.0,89.0,42.6254844665527,3.04182171821594,0.187801614403725,20.2299995422363,508.041900634766,0.0,-0.0110658500343561,19.1390419006348,,6.0,-0.0858092233538628,54.5675621032715,-0.0311210956424475,8.06013774871826,59.0499992370605,4.06874370574951,43.2092895507812
InChI%3D1S%2FC7H12O4%2Fc1-3-10-6%288%295-7%289%2911-4-2%2Fh3-5H2%2C1-2H3,6.69421482086182,6.40000009536743,0.0,2.0,339.465759277344,334.060577392578,4.0,118.0,14.0978765487671,3.0,0.566212594509125,52.5999984741211,275.556518554688,0.0,-0.290453940629959,11.9925518035889,0.0,0.0,0.0839902088046074,11.9925518035889,-0.320293962955475,6.75431346893311,374.040008544922,3.51516723632812,13.7620601654053
InChI%3D1S%2FC8H8N2O%2Fc1-5-3-6%282%2910-8%2811%297%285%294-9%2Fh3H%2C1-2H3%2C%28H%2C10%2C11%29,3.59999990463257,1.9753086566925,0.0,0.0,521.010314941406,579.749267578125,2.0,91.0,12.4944448471069,4.52174520492554,0.240013897418976,56.9099998474121,383.581726074219,0.0,-0.0934025794267654,11.8306474685669,0.0,2.0,-0.00152873003389686,16.6610164642334,-0.0877346470952034,6.41899108886719,251.029998779297,3.22177743911743,13.4082860946655
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%29,5.55765581130981,3.02972650527954,0.0,3.0,929.873413085938,1059.33142089844,3.0,186.0,19.0433826446533,4.6288104057312,0.408514052629471,82.25,1117.29040527344,0.0,-0.299252420663834,17.6610164642334,0.0,0.0,0.287437975406647,30.3180313110352,-0.339144915342331,9.89577293395996,916.049987792969,5.52292728424072,27.7555408477783
InChI%3D1S%2FC9H19NO%2Fc1-3-5-7-10%289-11%298-6-4-2%2Fh9H%2C3-8H2%2C1-2H3,8.10000038146973,6.40000009536743,1.0,0.0,486.927520751953,479.509063720703,4.0,116.0,12.1344566345215,0.0,0.214923158288002,20.3099994659424,376.435211181641,1.0,-0.170691668987274,10.8306474685669,0.0,0.0,0.102688163518906,10.9965543746948,-0.0304331202059984,7.675452709198,731.02001953125,4.54057025909424,9.99655437469482
InChI%3D1S%2FCHCl3%2Fc2-1%283%294%2Fh1H,1.33333337306976,,0.0,0.0,177.885971069336,151.20263671875,0.0,9.0,27.1382598876953,0.0,0.146240457892418,0.0,0.0,0.0,-0.109680347144604,8.85521221160889,3.0,0.0,0.0365601144731045,0.0,0.0,3.97903060913086,4.03000020980835,1.96396100521088,0.0
InChI%3D1S%2FC11H15NO2%2Fc1-3-12%284-2%2910-6-5-9%288-13%2911%2814%297-10%2Fh5-8%2C14H%2C3-4H2%2C1-2H3,5.14285707473755,5.0,0.0,0.0,237.010757446289,226.8486328125,2.0,63.0,10.2689142227173,0.0,0.147763907909393,52.9000015258789,101.099388122559,,-0.063737653195858,8.5779161453247,,0.0,0.0357097610831261,7.32864665985107,-0.0688305199146271,4.87120962142944,233.039993286133,2.46224331855774,5.0517430305481
InChI%3D1S%2FC8H7N%2Fc1-7-4-2-3-5-8%287%296-9%2Fh2-5H%2C1H3,3.23966932296753,1.70414197444916,0.0,0.0,417.618835449219,450.041473388672,1.0,67.0,9.35998821258545,5.67623996734619,0.0959816724061966,23.7900009155273,162.610809326172,,-0.0282039176672697,9.16618537902832,,4.0,-0.0172173585742712,10.3323707580566,0.00482364930212498,5.25661468505859,184.009994506836,2.8009569644928,5.4985556602478
InChI%3D1S%2FC6H14S2%2Fc1-5%282%297-8-6%283%294%2Fh5-6H%2C1-4H3,3.9375,7.19999980926514,0.0,0.0,641.813232421875,626.6025390625,4.0,56.0,20.2555065155029,0.0,0.0211567878723145,50.5999984741211,290.205688476562,0.0,0.0001715820399113,16.4673233032227,0.0,0.0,-0.0134859783574939,11.6791410446167,-0.000799812085460871,7.27469635009766,385.019989013672,4.6569766998291,4.0
InChI%3D1S%2FC7H7NO%2Fc8-7%289%296-4-2-1-3-5-6%2Fh1-5H%2C%28H2%2C8%2C9%29,3.23966932296753,2.0,0.0,1.0,404.672241210938,432.809356689453,0.0,69.0,10.1344566345215,4.74510288238525,0.0980260223150253,44.0800018310547,178.080841064453,,-0.0554384179413319,9.49827766418457,,5.0,0.00853497348725796,9.99655437469482,-0.00204255152493715,4.83396482467651,184.020004272461,2.63429045677185,5.99655437469482
InChI%3D1S%2FC9H11NO2.CH4O3S%2Fc1-2-12-9%2811%297-4-3-5-8%2810%296-7%3B1-5%282%2C3%294%2Fh3-6H%2C2%2C10H2%2C1H3%3B1H3%2C%28H%2C2%2C3%2C4%29,8.16326522827148,10.8512115478516,0.0,1.0,744.509521484375,768.106201171875,2.0,1935228928.0,27.36008644104,7.27411651611328,0.50348836183548,115.069999694824,453.390502929688,,-0.267260909080505,26.501443862915,,0.0,0.0627587363123894,15.9928302764893,-0.0235917773097754,10.0411748886108,689.070007324219,5.72695827484131,12.9928302764893
InChI%3D1S%2FC16H22O4%2Fc1-3-5-10-19-15%2817%2913-8-7-9-14%2812-13%2916%2818%2920-11-6-4-2%2Fh7-9%2C12H%2C3-6%2C10-11H2%2C1-2H3,10.6875,7.02551031112671,0.0,2.0,982.750549316406,1060.421875,4.0,400.0,23.0978755950928,11.9879331588745,0.543883979320526,52.5999984741211,1136.38024902344,0.0,-0.370086222887039,21.9925518035889,,4.0,0.168585374951363,28.9851036071777,-0.0214339457452297,12.1850347518921,1384.0400390625,7.12942743301392,26.9851036071777
InChI%3D1S%2FC4H6N2%2Fc1-4-5-2-3-6-4%2Fh2-3H%2C1H3%2C%28H%2C5%2C6%29,1.63265311717987,0.979591846466064,0.0,0.0,240.728927612305,249.101669311523,4.0,29.0,6.71997594833374,1.0,0.126900359988213,25.7800006866455,0.0,0.0,-0.0846203714609146,6.66474103927612,0.0,0.0,0.0128357857465744,2.0,0.00833440199494362,3.99156379699707,226.020004272461,2.36180734634399,0.0
InChI%3D1S%2FC7H9N%2Fc1-2-7-5-3-4-6-8-7%2Fh3-6H%2C2H2%2C1H3,3.11111116409302,1.79999995231628,0.0,0.0,350.714263916016,363.7353515625,1.0,60.0,8.35998821258545,3.04182171821594,0.0777793452143669,12.8900003433228,112.1103515625,0.0,-0.0330088958144188,8.33237075805664,0.0,4.0,-0.0127048436552286,7.33237028121948,0.00502702174708247,4.96372127532959,233.009994506836,2.83114099502563,3.0
InChI%3D1S%2FC2Cl4%2Fc3-1%284%292%285%296,2.22222232818604,3.0,0.0,2.0,374.542022705078,360.666381835938,0.0,24.0,36.8510131835938,0.0,0.134521722793579,0.0,0.0,0.0,-0.0448405742645264,12.8069496154785,4.0,0.0,-0.0672608613967896,34.8510131835938,0.0448405742645264,5.53557348251343,5.03999996185303,2.51778674125671,0.0
InChI%3D1S%2FC11H16%2Fc1-2-3-5-8-11-9-6-4-7-10-11%2Fh4%2C6-7%2C9-10H%2C2-3%2C5%2C8H2%2C1H3,5.625,3.78698229789734,0.0,0.0,567.954345703125,588.853271484375,1.0,135.0,11.0,4.79707670211792,0.00121112167835236,0.0,363.178253173828,,-0.000284783745883033,11.0,,5.0,-0.000266181479673833,10.0,-4.99246998515446e-05,7.21517848968506,619.0,4.47134399414062,7.0
InChI%3D1S%2FC7H8O%2Fc1-6-4-2-3-5-7%286%298%2Fh2-5%2C8H%2C1H3,2.51999998092651,1.48760330677032,0.0,0.0,353.765655517578,375.984771728516,1.0,54.0,8.77446937561035,4.29827976226807,0.054429791867733,20.2299995422363,70.842643737793,,-0.0200992170721292,8.33209228515625,,5.0,-0.00167577096726745,8.99627590179443,-0.00554914213716984,4.75661468505859,200.009994506836,2.5509569644928,2.33209204673767
InChI%3D1S%2FC13H11NO3%2Fc14-9-6-7-11%2812%2815%298-9%2913%2816%2917-10-4-2-1-3-5-10%2Fh1-8%2C15H%2C14H2,6.25,3.72889423370361,0.0,1.0,899.480651855469,1013.64093017578,0.0,272.0,19.6833953857422,12.2879676818848,0.325040847063065,72.5500030517578,934.036437988281,,-0.166677996516228,19.4945526123047,,11.0,0.0722829103469849,26.6532897949219,-0.142746403813362,8.95986270904541,569.039978027344,5.02337169647217,23.9253253936768
InChI%3D1S%2FC8H18S2%2Fc1-3-9-7-5-6-8-10-4-2%2Fh3-8H2%2C1-2H3,9.0,9.14285755157471,0.0,0.0,673.006164550781,631.079833984375,6.0,122.0,22.2555065155029,0.0,0.0532336235046387,50.5999984741211,404.331207275391,0.0,-0.0292586721479893,15.6791410446167,0.0,0.0,0.00104014680255204,10.3395700454712,0.00268669822253287,8.69213008880615,639.02001953125,6.37831497192383,9.33957004547119
InChI%3D1S%2FC6H10O3%2Fc1-5%282%296%288%299-4-3-7%2Fh7H%2C1%2C3-4H2%2C2H3,4.83950614929199,4.5,0.0,2.0,299.128326416016,292.724914550781,3.0,74.0,11.3234071731567,1.3731781244278,0.372097313404083,46.5299987792969,154.773468017578,0.0,-0.21013705432415,9.32836818695068,0.0,0.0,0.0149889225140214,10.434928894043,0.0649631768465042,5.38503074645996,252.029998779297,2.61670446395874,5.66418409347534
InChI%3D1S%2FC7H4Br2O2%2Fc8-5-1-4%283-10%297%2811%296%289%292-5%2Fh1-3%2C11H,17.40234375,10.3834991455078,2.0,6.0,4985.09033203125,5991.9560546875,0.0,2568.0,93.5135040283203,38.9521408081055,1.23233139514923,385.959991455078,9141.396484375,,-0.46342945098877,100.737205505371,,26.0,0.0164154507219791,136.310974121094,-0.176460549235344,29.471809387207,4145.240234375,18.3541851043701,149.746063232422
InChI%3D1S%2FC6H6BrN%2Fc7-5-1-3-6%288%294-2-5%2Fh1-4H%2C8H2,2.51999998092651,1.79999995231628,0.0,0.0,476.743927001953,503.273559570312,0.0,58.0,51.6180801391602,5.65685415267944,0.0304300915449858,26.0200004577637,108.16357421875,,-0.00926522258669138,13.8188610076904,,6.0,-0.00133987504523247,18.6377220153809,-0.000647097884211689,5.85071229934692,140.020004272461,3.09202289581299,7.81886053085327
InChI%3D1S%2FC2H2Cl4%2Fc3-1%284%292%285%296%2Fh1-2H,2.22222232818604,3.0,0.0,0.0,362.415679931641,350.808044433594,2.0,24.0,36.8510131835938,0.0,0.20918470621109,0.0,0.0,0.0,-0.0697282329201698,12.8069496154785,4.0,0.0,-0.104592353105545,34.8510131835938,0.0697282329201698,5.69027423858643,19.0400009155273,2.95194792747498,0.0
InChI%3D1S%2FC9H13N%2Fc1-8-4-6-9%287-5-8%2910%282%293%2Fh4-7H%2C1-3H3,3.40828394889832,2.28571438789368,0.0,0.0,538.196472167969,578.507629394531,1.0,88.0,10.3599882125854,5.65685415267944,0.0829566419124603,3.24000000953674,291.777465820312,,-0.0558863766491413,10.498556137085,,5.0,0.00952425319701433,11.3323707580566,0.00554840033873916,6.75661468505859,439.010009765625,3.43940114974976,6.16618537902832
InChI%3D1S%2FC5H10N2O2S%2Fc1-4%2810-3%297-9-5%288%296-2%2Fh1-3H3%2C%28H%2C6%2C8%29,5.76000022888184,5.53086423873901,0.0,2.0,450.91650390625,435.928314208984,1.0,96.0,18.3966674804688,0.0,0.279083609580994,79.4800033569336,265.070159912109,0.0,-0.215917870402336,14.0557765960693,0.0,0.0,0.0902719870209694,13.6323146820068,0.0347242802381516,6.97463417053223,271.049987792969,3.84184956550598,8.66633987426758
InChI%3D1S%2FC8H5F3O%2Fc9-8%2810%2C11%297-3-1-2-6%284-7%295-12%2Fh1-5H,3.80622839927673,2.77777767181396,1.0,0.0,443.977172851562,497.384246826172,1.0,112.0,17.2806015014648,6.26120090484619,0.399866342544556,17.0699996948242,327.374328613281,,-0.233165442943573,14.077446937561,,4.0,0.0451923012733459,19.1548938751221,0.0262911561876535,5.92889308929443,157.039993286133,3.16269135475159,15.1548948287964
InChI%3D1S%2FC6H5ClO%2Fc7-5-3-1-2-4-6%285%298%2Fh1-4%2C8H,2.51999998092651,1.48760330677032,0.0,0.0,384.353973388672,410.83740234375,0.0,54.0,16.4872226715088,4.29827976226807,0.0881220549345016,20.2299995422363,74.1790618896484,,-0.0187772326171398,10.2838296890259,,6.0,-0.0415751188993454,15.49964427948,0.0168833639472723,4.89050817489624,113.019996643066,2.61790370941162,4.28382921218872
InChI%3D1S%2FC10H18%2Fc1-3-5-7-9-10-8-6-4-2%2Fh3-4H%2C1-2%2C5-10H2,9.0,9.14285755157471,2.0,0.0,458.653198242188,429.878112792969,0.0,122.0,10.0,0.0,0.0027289274148643,0.0,278.591125488281,0.0,-0.000875590892974287,9.0,0.0,2.0,-0.000432746193837374,7.0,-1.97048047994031e-05,6.81155490875244,639.0,4.13299322128296,6.0
InChI%3D1S%2FC9H14O2%2Fc1-2-9%2810%2911-8-6-4-3-5-7-8%2Fh2%2C8H%2C1%2C3-7H2,4.79289960861206,3.26530623435974,1.0,1.0,502.193420410156,531.114685058594,0.0,118.0,12.5489377975464,5.14491653442383,0.267305880784988,26.2999992370605,342.497833251953,0.0,-0.174462333321571,11.9962759017944,0.0,1.0,0.0612367428839207,12.6604595184326,-0.0104256104677916,6.71383762359619,515.02001953125,4.15737056732178,8.99627590179443
InChI%3D1S%2FC17H18O2%2Fc1-17%282%2C3%2914-7-9-15%2810-8-14%2919-16-6-4-5-13%2811-16%2912-18%2Fh4-12H%2C1-3H3,6.63520431518555,4.5,1.0,0.0,1156.4736328125,1308.97241210938,3.0,339.0,20.5489387512207,13.3479442596436,0.255403369665146,26.2999992370605,1239.00732421875,0.0,-0.105805061757565,20.9962768554688,,10.0,-0.0223246999084949,27.9925518035889,0.0119964824989438,11.5126485824585,1102.02001953125,6.32536029815674,22.6604595184326
InChI%3D1S%2FC6H12O2%2Fc1-3-4-5-8-6%282%297%2Fh3-5H2%2C1-2H3,5.14285707473755,7.19999980926514,0.0,1.0,246.400985717773,227.785949707031,3.0,65.0,9.54893779754639,1.04004192352295,0.270854264497757,26.2999992370605,118.581977844238,0.0,-0.165358111262321,7.99627590179443,0.0,0.0,0.0505840703845024,5.66418409347534,-0.0157024636864662,5.43781709671021,305.019989013672,2.90403032302856,4.66418409347534
InChI%3D1S%2FC6H5ClO2%2Fc7-4-1-2-5%288%296%289%293-4%2Fh1-3%2C8-9H,2.72222232818604,1.70414197444916,0.0,0.0,423.152557373047,460.313079833984,0.0,67.0,18.2616920471191,5.85380077362061,0.148981004953384,40.4599990844727,149.743728637695,,-0.0269017349928617,11.6159210205078,,6.0,-0.0489269830286503,16.006311416626,-0.0059116818010807,5.26037120819092,124.029998779297,2.75219416618347,9.54790687561035
InChI%3D1S%2FC7H9N%2Fc8-6-7-4-2-1-3-5-7%2Fh1-5H%2C6%2C8H2,3.11111116409302,1.79999995231628,0.0,0.0,371.371765136719,387.458221435547,1.0,60.0,8.35998821258545,3.96540641784668,0.0295683071017265,26.0200004577637,112.549018859863,,-0.0122158136218786,8.16618537902832,,0.0,-0.00217621214687824,7.33237028121948,-0.000379743170924485,4.67120838165283,233.009994506836,2.6724853515625,3.33237051963806
InChI%3D1S%2FC7H16O%2Fc1-5%282%297%288%296%283%294%2Fh5-8H%2C1-4H3,3.11111116409302,2.8125,0.0,0.0,355.050231933594,355.142730712891,4.0,43.0,8.77446937561035,0.0,0.0750840380787849,20.2299995422363,137.986129760742,0.0,-0.0243248660117388,7.33209180831909,0.0,0.0,-0.011153245344758,9.32836818695068,-0.00209324085153639,6.17926454544067,473.010009765625,3.23426651954651,4.0
InChI%3D1S%2FC3H10N2%2Fc1-3%285%292-4%2Fh3H%2C2%2C4-5H2%2C1H3,2.25,4.0,0.0,0.0,159.586837768555,140.715438842773,2.0,19.0,5.71997594833374,1.0,0.0633089244365692,52.0400009155273,0.0,0.0,-0.0145403733476996,4.33237028121948,0.0,0.0,-0.031295120716095,2.52617335319519,0.01418103184551,3.43915748596191,176.020004272461,1.72718024253845,0.0
InChI%3D1S%2FC8H12N2O2S%2Fc1-3-9-6%2811%295-7%2812%2910%284-2%298%289%2913%2Fh3-5H2%2C1-2H3,4.48148155212402,2.08333325386047,0.0,3.0,871.670166015625,989.142395019531,4.0,119.0,21.3966674804688,4.30176639556885,0.38701993227005,72.7099990844727,862.436950683594,2.0,-0.213902652263641,16.3310813903809,0.0,0.0,0.154560446739197,30.3364334106445,-0.3128522336483,8.55698871612549,469.049987792969,4.66882371902466,30.0001106262207
InChI%3D1S%2FC7H4Cl2O%2Fc8-6-2-1-5%284-10%297%289%293-6%2Fh1-4H,3.40828394889832,1.99111115932465,1.0,0.0,580.630432128906,639.647766113281,0.0,84.0,26.1999759674072,7.30836629867554,0.191833645105362,17.0699996948242,296.342407226562,0.0,-0.0621572472155094,14.2355670928955,,5.0,0.00090843508951366,22.4228706359863,-0.0639977529644966,6.48543643951416,106.029998779297,3.39630460739136,22.2123985290527
InChI%3D1S%2FC8H11NO%2Fc10-6-2-4-8-3-1-5-9-7-8%2Fh1%2C3%2C5%2C7%2C10H%2C2%2C4%2C6H2,4.76033067703247,3.11111116409302,0.0,0.0,446.057952880859,467.789184570312,1.0,107.0,11.1344566345215,4.19535875320435,0.163015842437744,33.1199989318848,250.609970092773,0.0,-0.0769496932625771,10.6644620895386,0.0,2.0,0.00411953218281269,9.66446208953857,-0.00846162531524897,5.8251485824585,351.019989013672,3.43019580841064,6.49827718734741
InChI%3D1S%2FCH2Cl2%2Fc2-1-3%2Fh1H2,2.0,0.0,0.0,0.0,91.8749542236328,64.7898406982422,0.0,6.0,18.4255065917969,0.0,0.104592353105545,0.0,0.0,0.0,-0.0697282329201698,5.90347480773926,2.0,0.0,0.0174320582300425,0.0,0.0,2.97489356994629,10.0200004577637,1.60356748104095,0.0
InChI%3D1S%2FC6H14S2%2Fc1-3-7-5-6-8-4-2%2Fh3-6H2%2C1-2H3,7.0,7.19999980926514,0.0,0.0,556.8154296875,513.476379394531,6.0,74.0,20.2555065155029,0.0,0.0553488358855247,50.5999984741211,264.519897460938,0.0,-0.0290999952703714,13.6791410446167,0.0,0.0,-0.0148008465766907,11.1277532577515,0.029118612408638,7.27791690826416,385.019989013672,5.37831497192383,7.33957052230835
InChI%3D1S%2FC6H15NO%2Fc1-3-7%284-2%295-6-8%2Fh8H%2C3-6H2%2C1-2H3,5.14285707473755,3.67346930503845,0.0,0.0,318.789672851562,307.36474609375,6.0,54.0,9.13445663452148,0.0,0.183996796607971,23.4699993133545,148.105316162109,1.0,-0.0877182856202126,7.83064794540405,0.0,0.0,-0.0672216787934303,7.55346584320068,0.094958208501339,5.72285413742065,428.019989013672,3.17912459373474,5.66418409347534
InChI%3D1S%2FC6H4FNO2%2Fc7-5-1-3-6%284-2-5%298%289%2910%2Fh1-4H,3.40828394889832,2.28571438789368,0.0,0.0,338.637329101562,371.591827392578,0.0,88.0,13.4109706878662,5.65685415267944,0.12105143815279,34.1399993896484,153.523284912109,,-0.0167280063033104,11.8549022674561,,6.0,-0.0118653699755669,13.8243083953857,0.000860255968291312,4.95107555389404,106.040000915527,2.59910464286804,8.07633781433105
InChI%3D1S%2FC6H12O%2Fc1-5%287%296%282%2C3%294%2Fh1-4H3,7.13580226898193,5.11999988555908,0.0,4.0,983.791687011719,1103.51428222656,6.0,328.0,23.5378284454346,7.64750289916992,0.753251075744629,17.0699996948242,1029.44421386719,2.0,-0.441086739301682,22.9902210235596,0.0,0.0,-0.143017560243607,28.5945777893066,0.321773022413254,10.4495258331299,954.080017089844,6.06146907806396,25.8980331420898
InChI%3D1S%2FC11H14O4%2Fc1-7%2812%298-5-6-9%2813-2%2911%2815-4%2910%288%2914-3%2Fh5-6H%2C1-4H3,6.43787002563477,3.75,0.0,0.0,1453.10961914062,1664.759765625,1.0,277.0,48.8510131835938,17.8274536132812,0.148104220628738,0.0,1931.59460449219,,-0.0611044876277447,26.8069496154785,,10.0,-0.0235431902110577,41.613899230957,0.010689465329051,12.3090763092041,535.039978027344,6.99661874771118,43.5173721313477
InChI%3D1S%2FC13H26O%2Fc1-3-4-5-6-7-8-9-10-11-12-13%282%2914%2Fh3-12H2%2C1-2H3,11.0769233703613,13.0909090042114,0.0,1.0,645.704162597656,625.938781738281,2.0,239.0,14.7744693756104,2.20812511444092,0.121041655540466,17.0699996948242,480.387420654297,0.0,-0.0234891343861818,13.3320922851562,0.0,1.0,-0.0351925380527973,11.3320922851562,-0.00172985868994147,9.97931575775146,1339.01000976562,6.26478433609009,10.3320922851562
InChI%3D1S%2FC6H14%2Fc1-3-5-6-4-2%2Fh3-6H2%2C1-2H3,5.0,5.33333349227905,0.0,0.0,218.281509399414,191.182907104492,2.0,38.0,6.0,0.0,0.0,0.0,62.8760070800781,0.0,0.0,5.0,0.0,0.0,0.0,3.0,0.0,4.8284273147583,331.0,2.91421365737915,2.0
InChI%3D1S%2FC7H4Cl4%2Fc8-4-2-1-3-5%289%296%284%297%2810%2911%2Fh1-3%2C7H,3.59999990463257,1.9753086566925,0.0,0.0,845.779113769531,945.657958984375,1.0,83.0,41.8510131835938,5.3686580657959,0.148241385817528,0.0,671.68310546875,,-0.061004500836134,18.8069496154785,,5.0,0.0393156111240387,34.5173721313477,-0.122636020183563,8.34497451782227,115.040000915527,4.47589302062988,62.2741928100586
InChI%3D1S%2FC7H13N3O3S%2Fc1-8-7%2812%2913-9-5%2814-4%296%2811%2910%282%293%2Fh1-4H3%2C%28H%2C8%2C12%29,7.3125,5.48096895217896,0.0,3.0,718.696838378906,746.991577148438,0.0,161.0,23.5311241149902,0.0,0.500825941562653,99.7900009155273,706.517272949219,1.0,-0.35731640458107,18.8864231109619,0.0,0.0,0.0755857601761818,27.8798160552979,0.117517948150635,9.33009624481201,494.070007324219,4.91400766372681,22.164493560791
InChI%3D1S%2FC12H8BrNO%2Fc13-11-5-3-9%284-6-11%2912%2815%2910-2-1-7-14-8-10%2Fh1-8H,5.36507940292358,2.98224854469299,0.0,1.0,963.81689453125,1082.68444824219,0.0,217.0,59.3925476074219,12.6136083602905,0.220968261361122,17.0699996948242,917.398864746094,0.0,-0.0819059908390045,22.317138671875,,8.0,-0.0102900052443147,32.9660911560059,-0.0587615855038166,9.43822479248047,366.029998779297,5.26788663864136,22.3686027526855
InChI%3D1S%2FC10H16O%2Fc1-9%282%297-4-5-10%289%2C3%298%2811%296-7%2Fh7H%2C4-6H2%2C1-3H3,1.83673465251923,0.665972948074341,0.0,1.0,759.186584472656,940.187744140625,3.0,73.0,11.7744693756104,3.96540641784668,0.118140250444412,17.0699996948242,112.637977600098,0.0,-0.0253007356077433,12.3320922851562,0.0,1.0,-0.0258152820169926,20.3283672332764,-0.00740462262183428,7.6069188117981,674.010009765625,4.51640272140503,3.99627590179443
InChI%3D1S%2FC6H7N%2Fc7-6-4-2-1-3-5-6%2Fh1-5H%2C7H2,2.34375,1.5,0.0,0.0,300.981719970703,311.011962890625,0.0,45.0,7.35998821258545,3.04182171821594,0.0153829231858253,26.0200004577637,34.5240516662598,,-0.00502963690087199,7.16618537902832,,6.0,-0.00247410940937698,5.33237028121948,-0.000180991701199673,3.96410155296326,154.009994506836,2.19935870170593,1.16618525981903